Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567371/Gau-6678.inp" -scrdir="/scratch/webmo-5066/567371/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6679. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; -------------------------- 6. Acetominophen (C8H9O2N) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 O 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 4 A13 9 D12 0 H 3 B15 4 A14 5 D13 0 O 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.51903 B2 1.37756 B3 1.41327 B4 1.39783 B5 1.39577 B6 1.39837 B7 1.39834 B8 1.39702 B9 1.1 B10 1.10304 B11 1.35916 B12 0.97128 B13 1.1029 B14 1.10342 B15 1.01925 B16 1.2071 B17 1.11387 B18 1.11417 B19 1.11387 A1 114.5898 A2 126.53436 A3 115.42479 A4 120.64672 A5 121.26176 A6 117.53592 A7 118.69831 A8 122.20107 A9 119.34558 A10 121.5205 A11 107.626 A12 119.34382 A13 120.23178 A14 111.12271 A15 125.55222 A16 110.09728 A17 111.37817 A18 110.13282 D1 -179.29237 D2 168.7017 D3 179.71423 D4 -0.58634 D5 0.04321 D6 1.00806 D7 177.84059 D8 179.79546 D9 179.83259 D10 179.48334 D11 179.82982 D12 -179.32164 D13 -8.15057 D14 -0.05749 D15 58.86312 D16 178.80466 D17 -61.23519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.519 estimate D2E/DX2 ! ! R2 R(1,18) 1.1139 estimate D2E/DX2 ! ! R3 R(1,19) 1.1142 estimate D2E/DX2 ! ! R4 R(1,20) 1.1139 estimate D2E/DX2 ! ! R5 R(2,3) 1.3776 estimate D2E/DX2 ! ! R6 R(2,17) 1.2071 estimate D2E/DX2 ! ! R7 R(3,4) 1.4133 estimate D2E/DX2 ! ! R8 R(3,16) 1.0193 estimate D2E/DX2 ! ! R9 R(4,5) 1.3978 estimate D2E/DX2 ! ! R10 R(4,9) 1.397 estimate D2E/DX2 ! ! R11 R(5,6) 1.3958 estimate D2E/DX2 ! ! R12 R(5,15) 1.1034 estimate D2E/DX2 ! ! R13 R(6,7) 1.3984 estimate D2E/DX2 ! ! R14 R(6,14) 1.1029 estimate D2E/DX2 ! ! R15 R(7,8) 1.3983 estimate D2E/DX2 ! ! R16 R(7,12) 1.3592 estimate D2E/DX2 ! ! R17 R(8,9) 1.3975 estimate D2E/DX2 ! ! R18 R(8,11) 1.103 estimate D2E/DX2 ! ! R19 R(9,10) 1.1 estimate D2E/DX2 ! ! R20 R(12,13) 0.9713 estimate D2E/DX2 ! ! A1 A(2,1,18) 110.0973 estimate D2E/DX2 ! ! A2 A(2,1,19) 111.3782 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.1328 estimate D2E/DX2 ! ! A4 A(18,1,19) 108.1327 estimate D2E/DX2 ! ! A5 A(18,1,20) 108.8991 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.1288 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.5898 estimate D2E/DX2 ! ! A8 A(1,2,17) 119.8536 estimate D2E/DX2 ! ! A9 A(3,2,17) 125.5522 estimate D2E/DX2 ! ! A10 A(2,3,4) 126.5344 estimate D2E/DX2 ! ! A11 A(2,3,16) 122.2663 estimate D2E/DX2 ! ! A12 A(4,3,16) 111.1227 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.4248 estimate D2E/DX2 ! ! A14 A(3,4,9) 125.8626 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.6983 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.6467 estimate D2E/DX2 ! ! A17 A(4,5,15) 120.2318 estimate D2E/DX2 ! ! A18 A(6,5,15) 119.1207 estimate D2E/DX2 ! ! A19 A(5,6,7) 121.2618 estimate D2E/DX2 ! ! A20 A(5,6,14) 119.3941 estimate D2E/DX2 ! ! A21 A(7,6,14) 119.3438 estimate D2E/DX2 ! ! A22 A(6,7,8) 117.5359 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.9432 estimate D2E/DX2 ! ! A24 A(8,7,12) 121.5205 estimate D2E/DX2 ! ! A25 A(7,8,9) 121.7346 estimate D2E/DX2 ! ! A26 A(7,8,11) 118.9173 estimate D2E/DX2 ! ! A27 A(9,8,11) 119.3456 estimate D2E/DX2 ! ! A28 A(4,9,8) 120.1156 estimate D2E/DX2 ! ! A29 A(4,9,10) 122.2011 estimate D2E/DX2 ! ! A30 A(8,9,10) 117.672 estimate D2E/DX2 ! ! A31 A(7,12,13) 107.626 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 58.8631 estimate D2E/DX2 ! ! D2 D(18,1,2,17) -120.4191 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 178.8047 estimate D2E/DX2 ! ! D4 D(19,1,2,17) -0.4776 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -61.2352 estimate D2E/DX2 ! ! D6 D(20,1,2,17) 119.4825 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.2924 estimate D2E/DX2 ! ! D8 D(1,2,3,16) -2.7652 estimate D2E/DX2 ! ! D9 D(17,2,3,4) -0.0575 estimate D2E/DX2 ! ! D10 D(17,2,3,16) 176.4697 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 168.7017 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -12.6987 estimate D2E/DX2 ! ! D13 D(16,3,4,5) -8.1506 estimate D2E/DX2 ! ! D14 D(16,3,4,9) 170.449 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 179.7142 estimate D2E/DX2 ! ! D16 D(3,4,5,15) -0.6155 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 1.0081 estimate D2E/DX2 ! ! D18 D(9,4,5,15) -179.3216 estimate D2E/DX2 ! ! D19 D(3,4,9,8) -179.4614 estimate D2E/DX2 ! ! D20 D(3,4,9,10) -0.7175 estimate D2E/DX2 ! ! D21 D(5,4,9,8) -0.9032 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 177.8406 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.5863 estimate D2E/DX2 ! ! D24 D(4,5,6,14) 179.6272 estimate D2E/DX2 ! ! D25 D(15,5,6,7) 179.7397 estimate D2E/DX2 ! ! D26 D(15,5,6,14) -0.0468 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0432 estimate D2E/DX2 ! ! D28 D(5,6,7,12) -179.7326 estimate D2E/DX2 ! ! D29 D(14,6,7,8) 179.8298 estimate D2E/DX2 ! ! D30 D(14,6,7,12) 0.054 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 0.0581 estimate D2E/DX2 ! ! D32 D(6,7,8,11) -179.3594 estimate D2E/DX2 ! ! D33 D(12,7,8,9) 179.8326 estimate D2E/DX2 ! ! D34 D(12,7,8,11) 0.415 estimate D2E/DX2 ! ! D35 D(6,7,12,13) -0.7498 estimate D2E/DX2 ! ! D36 D(8,7,12,13) 179.4833 estimate D2E/DX2 ! ! D37 D(7,8,9,4) 0.3804 estimate D2E/DX2 ! ! D38 D(7,8,9,10) -178.4194 estimate D2E/DX2 ! ! D39 D(11,8,9,4) 179.7955 estimate D2E/DX2 ! ! D40 D(11,8,9,10) 0.9957 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 101 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.519028 3 7 0 1.252631 0.000000 2.092257 4 6 0 1.545164 -0.014024 3.474846 5 6 0 2.881813 -0.258195 3.802998 6 6 0 3.292646 -0.290078 5.136551 7 6 0 2.388483 -0.068141 6.179941 8 6 0 1.056624 0.186151 5.838109 9 6 0 0.632746 0.218594 4.506851 10 1 0 -0.424796 0.451015 4.312976 11 1 0 0.326163 0.374988 6.642758 12 8 0 2.796664 -0.095365 7.476070 13 1 0 3.747085 -0.295526 7.480964 14 1 0 4.351238 -0.490673 5.372202 15 1 0 3.626003 -0.433980 3.007496 16 1 0 2.105633 -0.041579 1.535900 17 8 0 -1.046834 -0.013114 2.119904 18 1 0 0.540897 -0.895351 -0.382744 19 1 0 -1.037287 -0.021644 -0.406141 20 1 0 0.503258 0.916756 -0.383390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519028 0.000000 3 N 2.438570 1.377562 0.000000 4 C 3.802931 2.492580 1.413267 0.000000 5 C 4.778525 3.686194 2.376453 1.397831 0.000000 6 C 6.108176 4.900218 3.676075 2.427171 1.395766 7 C 6.625796 5.237711 4.243108 2.834018 2.435027 8 C 5.935876 4.450345 3.755592 2.421519 2.769555 9 C 4.556299 3.061902 2.502460 1.397016 2.404379 10 H 4.357250 2.861820 2.819356 2.190768 3.420046 11 H 6.661324 5.147778 4.658972 3.416571 3.872532 12 O 7.982609 6.581549 5.601658 4.193169 3.677665 13 H 8.372144 7.047884 5.945401 4.580030 3.778561 14 H 6.930699 5.832751 4.538740 3.420702 2.162327 15 H 4.730884 3.943574 2.580483 2.173630 1.103423 16 H 2.606608 2.106111 1.019251 2.018513 2.406057 17 O 2.364324 1.207099 2.299669 2.924778 4.281021 18 H 1.113874 2.170474 2.726509 4.082437 4.838005 19 H 1.114174 2.186940 3.389128 4.661671 5.756053 20 H 1.113866 2.170922 2.744236 4.103402 4.956196 6 7 8 9 10 6 C 0.000000 7 C 1.398367 0.000000 8 C 2.391395 1.398343 0.000000 9 C 2.780348 2.442142 1.397487 0.000000 10 H 3.879029 3.416083 2.142612 1.100001 0.000000 11 H 3.392785 2.159566 1.103038 2.163458 2.449001 12 O 2.399429 1.359155 2.406223 3.687461 4.547692 13 H 2.388057 1.894772 3.188976 4.336908 5.291319 14 H 1.102899 2.164112 3.395532 3.883178 4.981890 15 H 2.159794 3.424866 3.872808 3.410792 4.347006 16 H 3.799400 4.652723 4.434104 3.326204 3.789178 17 O 5.292254 5.318678 4.276598 2.927832 2.326352 18 H 6.196861 6.867801 6.335190 5.015720 4.979463 19 H 7.038594 7.423917 6.589256 5.194634 4.782114 20 H 6.301339 6.899378 6.288644 4.941524 4.809787 11 12 13 14 15 11 H 0.000000 12 O 2.649343 0.000000 13 H 3.585371 0.971281 0.000000 14 H 4.308701 2.645605 2.202262 0.000000 15 H 4.975792 4.557479 4.477248 2.474068 0.000000 16 H 5.424024 5.980471 6.172734 4.467845 2.151999 17 O 4.742568 6.593009 7.197387 6.320181 4.774972 18 H 7.142657 8.215195 8.513362 6.913889 4.607002 19 H 7.190500 8.765493 9.228849 7.914887 5.793894 20 H 7.049229 8.249558 8.593026 7.065030 4.803554 16 17 18 19 20 16 H 0.000000 17 O 3.206231 0.000000 18 H 2.618878 3.092326 0.000000 19 H 3.694572 2.526077 1.804044 0.000000 20 H 2.677627 3.087706 1.812498 1.803993 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.970443 0.472313 0.031049 2 6 0 -2.609791 -0.199676 -0.036043 3 7 0 -1.539807 0.657897 0.095788 4 6 0 -0.171173 0.307612 0.057522 5 6 0 0.720597 1.380361 -0.031284 6 6 0 2.098158 1.159065 -0.070243 7 6 0 2.627440 -0.133853 -0.009793 8 6 0 1.725378 -1.197638 0.090249 9 6 0 0.344069 -0.989002 0.128025 10 1 0 -0.303232 -1.872018 0.234271 11 1 0 2.118522 -2.226488 0.150230 12 8 0 3.970224 -0.341561 -0.042814 13 1 0 4.400128 0.525775 -0.122178 14 1 0 2.782826 2.020330 -0.146659 15 1 0 0.341534 2.415621 -0.077010 16 1 0 -1.658507 1.666171 0.186165 17 8 0 -2.536437 -1.392366 -0.206910 18 1 0 -4.058360 1.239623 -0.771584 19 1 0 -4.794733 -0.265297 -0.102596 20 1 0 -4.105234 0.967328 1.019730 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6502356 0.5416412 0.4743819 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.2829725039 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 3.80D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.461383612 A.U. after 15 cycles NFock= 15 Conv=0.24D-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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.65683 -19.59719 -14.79027 -10.65377 -10.60718 Alpha occ. eigenvalues -- -10.59101 -10.55724 -10.55316 -10.55227 -10.54709 Alpha occ. eigenvalues -- -10.54559 -1.18965 -1.17268 -1.05566 -0.95375 Alpha occ. eigenvalues -- -0.85830 -0.84959 -0.81320 -0.73123 -0.69849 Alpha occ. eigenvalues -- -0.66915 -0.62501 -0.60602 -0.56930 -0.54548 Alpha occ. eigenvalues -- -0.53517 -0.51313 -0.49991 -0.49833 -0.49026 Alpha occ. eigenvalues -- -0.47231 -0.46810 -0.46094 -0.44758 -0.42257 Alpha occ. eigenvalues -- -0.40557 -0.36234 -0.33357 -0.31415 -0.26145 Alpha virt. eigenvalues -- 0.01420 0.02638 0.04800 0.05785 0.07929 Alpha virt. eigenvalues -- 0.08363 0.10078 0.11789 0.13556 0.14342 Alpha virt. eigenvalues -- 0.15345 0.16488 0.20293 0.20532 0.21260 Alpha virt. eigenvalues -- 0.21375 0.24100 0.27464 0.28672 0.30063 Alpha virt. eigenvalues -- 0.30195 0.30771 0.31722 0.32611 0.33407 Alpha virt. eigenvalues -- 0.34885 0.35100 0.36166 0.36917 0.38224 Alpha virt. eigenvalues -- 0.39274 0.39495 0.40935 0.41891 0.42971 Alpha virt. eigenvalues -- 0.43381 0.43581 0.44539 0.44731 0.45713 Alpha virt. eigenvalues -- 0.46570 0.47270 0.47558 0.49593 0.50190 Alpha virt. eigenvalues -- 0.50546 0.51299 0.52593 0.53130 0.53785 Alpha virt. eigenvalues -- 0.54215 0.54911 0.57568 0.58502 0.61104 Alpha virt. eigenvalues -- 0.61926 0.63940 0.64820 0.66090 0.67795 Alpha virt. eigenvalues -- 0.68702 0.68797 0.70057 0.70872 0.71485 Alpha virt. eigenvalues -- 0.73934 0.73988 0.75205 0.76073 0.77213 Alpha virt. eigenvalues -- 0.78055 0.78782 0.80665 0.81408 0.82291 Alpha virt. eigenvalues -- 0.83528 0.84565 0.85655 0.86691 0.87544 Alpha virt. eigenvalues -- 0.88705 0.89815 0.90527 0.91250 0.94478 Alpha virt. eigenvalues -- 0.95081 0.96704 0.97363 0.98695 1.00198 Alpha virt. eigenvalues -- 1.03037 1.03370 1.04501 1.06308 1.07363 Alpha virt. eigenvalues -- 1.08269 1.08615 1.09446 1.09933 1.12651 Alpha virt. eigenvalues -- 1.14604 1.16170 1.17627 1.18711 1.19734 Alpha virt. eigenvalues -- 1.20661 1.24059 1.25244 1.26696 1.27501 Alpha virt. eigenvalues -- 1.27651 1.29619 1.30319 1.31365 1.32070 Alpha virt. eigenvalues -- 1.33207 1.33747 1.34922 1.36495 1.37314 Alpha virt. eigenvalues -- 1.38248 1.39212 1.40266 1.42198 1.44334 Alpha virt. eigenvalues -- 1.44935 1.46587 1.47427 1.47782 1.49224 Alpha virt. eigenvalues -- 1.52381 1.54492 1.55179 1.56804 1.59427 Alpha virt. eigenvalues -- 1.65336 1.65561 1.69375 1.70830 1.71932 Alpha virt. eigenvalues -- 1.74122 1.79702 1.85900 1.87740 1.88483 Alpha virt. eigenvalues -- 1.92535 1.95405 1.95763 1.97289 1.99006 Alpha virt. eigenvalues -- 2.02675 2.04197 2.06109 2.09934 2.11951 Alpha virt. eigenvalues -- 2.15831 2.16400 2.18075 2.19727 2.20641 Alpha virt. eigenvalues -- 2.23034 2.23771 2.27375 2.27700 2.29244 Alpha virt. eigenvalues -- 2.32261 2.32860 2.33610 2.34722 2.38889 Alpha virt. eigenvalues -- 2.39753 2.40960 2.43914 2.46016 2.46634 Alpha virt. eigenvalues -- 2.48387 2.50474 2.53340 2.54207 2.54827 Alpha virt. eigenvalues -- 2.58174 2.58493 2.61153 2.63638 2.64647 Alpha virt. eigenvalues -- 2.65412 2.66008 2.67552 2.70812 2.71448 Alpha virt. eigenvalues -- 2.72057 2.72527 2.74943 2.75919 2.76189 Alpha virt. eigenvalues -- 2.77688 2.78825 2.79555 2.80271 2.83255 Alpha virt. eigenvalues -- 2.84172 2.85294 2.87069 2.89051 2.91126 Alpha virt. eigenvalues -- 2.91306 2.92600 2.93191 2.93974 2.95893 Alpha virt. eigenvalues -- 2.96507 2.96859 2.99647 3.00971 3.01511 Alpha virt. eigenvalues -- 3.02843 3.03296 3.04295 3.05256 3.06264 Alpha virt. eigenvalues -- 3.07179 3.07856 3.08177 3.09003 3.10782 Alpha virt. eigenvalues -- 3.11479 3.12407 3.13490 3.13664 3.15523 Alpha virt. eigenvalues -- 3.15708 3.16642 3.19362 3.21409 3.22447 Alpha virt. eigenvalues -- 3.25996 3.26717 3.27065 3.27656 3.28809 Alpha virt. eigenvalues -- 3.29633 3.29931 3.31269 3.32632 3.33187 Alpha virt. eigenvalues -- 3.35431 3.35693 3.37607 3.38794 3.39165 Alpha virt. eigenvalues -- 3.39516 3.40672 3.41681 3.43180 3.44956 Alpha virt. eigenvalues -- 3.47362 3.48231 3.49768 3.52386 3.54908 Alpha virt. eigenvalues -- 3.55553 3.57390 3.58485 3.59512 3.64302 Alpha virt. eigenvalues -- 3.64556 3.65863 3.67242 3.68814 3.70076 Alpha virt. eigenvalues -- 3.70291 3.71559 3.72437 3.74090 3.74387 Alpha virt. eigenvalues -- 3.76280 3.78261 3.78673 3.78772 3.80023 Alpha virt. eigenvalues -- 3.80544 3.82075 3.83213 3.84448 3.85026 Alpha virt. eigenvalues -- 3.85769 3.86718 3.88792 3.89828 3.91322 Alpha virt. eigenvalues -- 3.93696 3.94714 3.95631 3.98209 3.98974 Alpha virt. eigenvalues -- 4.00938 4.01649 4.01965 4.02995 4.04813 Alpha virt. eigenvalues -- 4.06335 4.07173 4.11475 4.12416 4.14180 Alpha virt. eigenvalues -- 4.15192 4.17336 4.17681 4.19046 4.20610 Alpha virt. eigenvalues -- 4.21769 4.22904 4.24256 4.25927 4.26290 Alpha virt. eigenvalues -- 4.27795 4.28826 4.30009 4.31273 4.33845 Alpha virt. eigenvalues -- 4.35509 4.37781 4.42013 4.43940 4.46297 Alpha virt. eigenvalues -- 4.49644 4.52104 4.58207 4.60139 4.61224 Alpha virt. eigenvalues -- 4.63823 4.64939 4.65590 4.67121 4.67948 Alpha virt. eigenvalues -- 4.68497 4.71727 4.73550 4.75802 4.77944 Alpha virt. eigenvalues -- 4.78956 4.80827 4.83645 4.89170 4.92516 Alpha virt. eigenvalues -- 4.93491 4.93987 4.95255 4.95486 4.98887 Alpha virt. eigenvalues -- 5.01564 5.04807 5.05193 5.05847 5.09688 Alpha virt. eigenvalues -- 5.13421 5.15517 5.16001 5.18047 5.23437 Alpha virt. eigenvalues -- 5.24914 5.25904 5.27162 5.29116 5.29179 Alpha virt. eigenvalues -- 5.35801 5.38703 5.44001 5.50581 5.53856 Alpha virt. eigenvalues -- 5.55637 5.57415 5.60599 5.65809 5.66705 Alpha virt. eigenvalues -- 5.74058 5.78523 5.83401 5.83832 5.85043 Alpha virt. eigenvalues -- 5.88899 5.89741 5.98409 6.00077 6.14094 Alpha virt. eigenvalues -- 6.18324 6.24676 6.34733 6.39775 6.40262 Alpha virt. eigenvalues -- 6.42290 6.49668 6.58055 6.59366 6.59493 Alpha virt. eigenvalues -- 6.75449 6.77311 6.81580 6.86861 6.93288 Alpha virt. eigenvalues -- 7.04884 7.08919 7.12243 7.28224 7.36856 Alpha virt. eigenvalues -- 8.46139 9.82573 11.86592 12.28469 12.38228 Alpha virt. eigenvalues -- 12.56769 12.92146 13.06900 13.23091 13.63082 Alpha virt. eigenvalues -- 15.21675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037024 0.342108 -0.093668 0.000567 -0.000718 0.000045 2 C 0.342108 4.488479 0.335404 -0.044715 0.004556 0.000575 3 N -0.093668 0.335404 6.552566 0.355655 -0.066137 0.004891 4 C 0.000567 -0.044715 0.355655 4.925052 0.419404 -0.026148 5 C -0.000718 0.004556 -0.066137 0.419404 5.216726 0.271491 6 C 0.000045 0.000575 0.004891 -0.026148 0.271491 5.292862 7 C -0.000013 -0.000360 -0.000127 -0.042175 0.005042 0.397885 8 C 0.000128 0.001229 0.003393 -0.075224 -0.056396 -0.019574 9 C 0.002293 -0.012888 -0.059791 0.470191 -0.038062 -0.040833 10 H 0.000689 -0.001855 -0.004654 -0.046417 0.006257 -0.002140 11 H 0.000000 0.000029 -0.000101 0.009558 -0.004238 0.012667 12 O 0.000000 0.000000 -0.000001 -0.001212 0.014363 -0.096430 13 H 0.000000 0.000000 -0.000002 -0.000380 0.004884 -0.005542 14 H 0.000000 0.000014 -0.000149 0.007116 -0.032834 0.421166 15 H -0.000048 -0.000045 -0.006970 -0.060241 0.413092 -0.020766 16 H 0.001899 -0.019810 0.367564 -0.056442 0.004650 0.001525 17 O -0.078082 0.731487 -0.119611 -0.014482 0.000058 0.000129 18 H 0.381454 -0.039224 0.006070 0.000188 0.000149 -0.000005 19 H 0.392451 -0.037036 0.006039 -0.000076 0.000010 -0.000002 20 H 0.381959 -0.042876 0.006932 0.000785 -0.000016 -0.000004 7 8 9 10 11 12 1 C -0.000013 0.000128 0.002293 0.000689 0.000000 0.000000 2 C -0.000360 0.001229 -0.012888 -0.001855 0.000029 0.000000 3 N -0.000127 0.003393 -0.059791 -0.004654 -0.000101 -0.000001 4 C -0.042175 -0.075224 0.470191 -0.046417 0.009558 -0.001212 5 C 0.005042 -0.056396 -0.038062 0.006257 -0.004238 0.014363 6 C 0.397885 -0.019574 -0.040833 -0.002140 0.012667 -0.096430 7 C 4.776122 0.465682 -0.054351 0.007797 -0.062435 0.398861 8 C 0.465682 5.009747 0.476644 -0.039770 0.422776 -0.053231 9 C -0.054351 0.476644 5.002575 0.420642 -0.047972 0.003527 10 H 0.007797 -0.039770 0.420642 0.499779 -0.009614 -0.000062 11 H -0.062435 0.422776 -0.047972 -0.009614 0.558873 0.003443 12 O 0.398861 -0.053231 0.003527 -0.000062 0.003443 7.736861 13 H -0.050380 0.002437 -0.000461 0.000031 -0.000819 0.343097 14 H -0.060733 0.005073 -0.000428 0.000029 -0.000329 -0.005578 15 H 0.004629 -0.000233 0.004797 -0.000245 0.000052 -0.000084 16 H -0.000094 -0.000047 0.000937 -0.000344 0.000025 0.000000 17 O -0.000167 0.002944 0.001644 0.015961 -0.000005 0.000000 18 H 0.000001 -0.000006 -0.000234 -0.000014 0.000000 0.000000 19 H 0.000000 -0.000006 -0.000056 0.000031 0.000000 0.000000 20 H 0.000001 -0.000012 -0.000312 -0.000126 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000048 0.001899 -0.078082 0.381454 2 C 0.000000 0.000014 -0.000045 -0.019810 0.731487 -0.039224 3 N -0.000002 -0.000149 -0.006970 0.367564 -0.119611 0.006070 4 C -0.000380 0.007116 -0.060241 -0.056442 -0.014482 0.000188 5 C 0.004884 -0.032834 0.413092 0.004650 0.000058 0.000149 6 C -0.005542 0.421166 -0.020766 0.001525 0.000129 -0.000005 7 C -0.050380 -0.060733 0.004629 -0.000094 -0.000167 0.000001 8 C 0.002437 0.005073 -0.000233 -0.000047 0.002944 -0.000006 9 C -0.000461 -0.000428 0.004797 0.000937 0.001644 -0.000234 10 H 0.000031 0.000029 -0.000245 -0.000344 0.015961 -0.000014 11 H -0.000819 -0.000329 0.000052 0.000025 -0.000005 0.000000 12 O 0.343097 -0.005578 -0.000084 0.000000 0.000000 0.000000 13 H 0.441403 0.004184 -0.000015 0.000000 0.000000 0.000000 14 H 0.004184 0.589760 -0.009684 -0.000066 0.000000 0.000000 15 H -0.000015 -0.009684 0.586681 0.004690 -0.000034 0.000033 16 H 0.000000 -0.000066 0.004690 0.474884 0.003922 -0.000985 17 O 0.000000 0.000000 -0.000034 0.003922 7.803548 0.001737 18 H 0.000000 0.000000 0.000033 -0.000985 0.001737 0.593349 19 H 0.000000 0.000000 0.000002 -0.000169 0.006847 -0.022024 20 H 0.000000 0.000000 -0.000012 -0.001014 0.001822 -0.037809 19 20 1 C 0.392451 0.381959 2 C -0.037036 -0.042876 3 N 0.006039 0.006932 4 C -0.000076 0.000785 5 C 0.000010 -0.000016 6 C -0.000002 -0.000004 7 C 0.000000 0.000001 8 C -0.000006 -0.000012 9 C -0.000056 -0.000312 10 H 0.000031 -0.000126 11 H 0.000000 0.000000 12 O 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000002 -0.000012 16 H -0.000169 -0.001014 17 O 0.006847 0.001822 18 H -0.022024 -0.037809 19 H 0.535726 -0.020764 20 H -0.020764 0.591791 Mulliken charges: 1 1 C -0.368087 2 C 0.294930 3 N -0.287303 4 C 0.178996 5 C -0.162281 6 C -0.191794 7 C 0.214813 8 C -0.145554 9 C -0.127862 10 H 0.154027 11 H 0.118088 12 O -0.343553 13 H 0.261565 14 H 0.082457 15 H 0.084402 16 H 0.218877 17 O -0.357718 18 H 0.117319 19 H 0.139025 20 H 0.119654 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007910 2 C 0.294930 3 N -0.068425 4 C 0.178996 5 C -0.077879 6 C -0.109336 7 C 0.214813 8 C -0.027466 9 C 0.026165 12 O -0.081988 17 O -0.357718 Electronic spatial extent (au): = 2253.0583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0616 Y= 4.6693 Z= 0.3815 Tot= 4.6852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7989 YY= -60.8230 ZZ= -67.9404 XY= -2.0914 XZ= -1.8915 YZ= -1.1733 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0552 YY= 1.0311 ZZ= -6.0863 XY= -2.0914 XZ= -1.8915 YZ= -1.1733 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3371 YYY= 7.0634 ZZZ= -0.8798 XYY= 13.6129 XXY= 50.1413 XXZ= -1.0147 XZZ= -5.3609 YZZ= -1.4242 YYZ= 1.5029 XYZ= -0.1133 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2162.8820 YYYY= -403.4637 ZZZZ= -81.8216 XXXY= 105.4499 XXXZ= -19.8372 YYYX= -20.4972 YYYZ= -3.5286 ZZZX= -0.9697 ZZZY= 1.9814 XXYY= -473.5901 XXZZ= -422.7366 YYZZ= -92.3797 XXYZ= -8.6026 YYXZ= -3.3341 ZZXY= -1.8301 N-N= 5.702829725039D+02 E-N=-2.342583447497D+03 KE= 5.121995240023D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004564360 0.000233492 -0.016490617 2 6 0.001215818 -0.002375509 -0.018199340 3 7 -0.001810763 0.001688039 0.006766364 4 6 0.005783958 -0.000570915 0.001124241 5 6 0.005460555 -0.001997129 0.008117097 6 6 0.006487686 -0.000550956 -0.003945077 7 6 -0.000885757 -0.001116443 -0.019843512 8 6 -0.003195287 0.001694411 0.010203861 9 6 -0.008849051 0.003480927 0.006358786 10 1 0.015187167 -0.005287656 -0.001836787 11 1 0.009630505 -0.002487142 -0.009929279 12 8 0.005084284 -0.001364405 0.000387280 13 1 -0.010351291 0.002332654 0.002452285 14 1 -0.011182679 0.002282811 -0.002948023 15 1 -0.009027530 0.001678638 0.009289919 16 1 -0.016597005 0.000723620 -0.003776716 17 8 0.002410077 0.001527571 0.012338404 18 1 -0.005061603 0.012810068 0.003928717 19 1 0.015710146 0.000316523 0.011868760 20 1 -0.004573590 -0.013018599 0.004133635 ------------------------------------------------------------------- Cartesian Forces: Max 0.019843512 RMS 0.007838166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018962491 RMS 0.006473028 Search for a local minimum. Step number 1 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00514 0.01150 0.01516 0.01781 0.01933 Eigenvalues --- 0.01989 0.02113 0.02117 0.02122 0.02125 Eigenvalues --- 0.02127 0.02128 0.02132 0.02138 0.02232 Eigenvalues --- 0.07127 0.07241 0.15988 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21999 0.22004 0.22962 0.23998 Eigenvalues --- 0.24992 0.24998 0.25000 0.25000 0.30460 Eigenvalues --- 0.32162 0.32193 0.32194 0.33306 0.33348 Eigenvalues --- 0.33364 0.33682 0.41701 0.42223 0.43491 Eigenvalues --- 0.44458 0.45926 0.45959 0.46064 0.46233 Eigenvalues --- 0.49551 0.53116 0.53119 1.01336 RFO step: Lambda=-1.26436465D-02 EMin= 5.14250090D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05502342 RMS(Int)= 0.00142701 Iteration 2 RMS(Cart)= 0.00184701 RMS(Int)= 0.00018882 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00018881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87055 -0.00343 0.00000 -0.01082 -0.01082 2.85973 R2 2.10492 -0.01410 0.00000 -0.04215 -0.04215 2.06277 R3 2.10548 -0.01896 0.00000 -0.05673 -0.05673 2.04875 R4 2.10490 -0.01420 0.00000 -0.04244 -0.04244 2.06246 R5 2.60321 -0.01198 0.00000 -0.02358 -0.02358 2.57963 R6 2.28109 0.00403 0.00000 0.00393 0.00393 2.28502 R7 2.67069 0.00033 0.00000 0.00073 0.00073 2.67142 R8 1.92611 -0.01186 0.00000 -0.02593 -0.02593 1.90018 R9 2.64152 -0.00377 0.00000 -0.00771 -0.00773 2.63379 R10 2.63998 -0.00668 0.00000 -0.01395 -0.01396 2.62602 R11 2.63762 -0.01309 0.00000 -0.02739 -0.02739 2.61022 R12 2.08517 -0.01306 0.00000 -0.03776 -0.03776 2.04740 R13 2.64253 -0.00712 0.00000 -0.01524 -0.01523 2.62730 R14 2.08418 -0.01178 0.00000 -0.03402 -0.03402 2.05016 R15 2.64249 -0.01184 0.00000 -0.02539 -0.02537 2.61711 R16 2.56843 0.00111 0.00000 0.00204 0.00204 2.57047 R17 2.64087 -0.01079 0.00000 -0.02293 -0.02293 2.61794 R18 2.08444 -0.01404 0.00000 -0.04058 -0.04058 2.04386 R19 2.07870 -0.01539 0.00000 -0.04405 -0.04405 2.03465 R20 1.83546 -0.01060 0.00000 -0.01950 -0.01950 1.81596 A1 1.92156 0.00240 0.00000 0.01388 0.01390 1.93546 A2 1.94392 -0.00806 0.00000 -0.04643 -0.04633 1.89758 A3 1.92218 0.00209 0.00000 0.01185 0.01185 1.93403 A4 1.88727 0.00299 0.00000 0.01781 0.01792 1.90519 A5 1.90065 -0.00241 0.00000 -0.01450 -0.01456 1.88608 A6 1.88720 0.00308 0.00000 0.01788 0.01794 1.90515 A7 1.99997 -0.00455 0.00000 -0.01721 -0.01736 1.98261 A8 2.09184 0.01584 0.00000 0.06043 0.06027 2.15211 A9 2.19130 -0.01129 0.00000 -0.04286 -0.04299 2.14831 A10 2.20844 0.00182 0.00000 0.00786 0.00786 2.21630 A11 2.13395 -0.01264 0.00000 -0.07187 -0.07188 2.06207 A12 1.93946 0.01083 0.00000 0.06422 0.06422 2.00368 A13 2.01454 0.01078 0.00000 0.04053 0.04054 2.05508 A14 2.19672 -0.00988 0.00000 -0.03814 -0.03814 2.15858 A15 2.07168 -0.00090 0.00000 -0.00222 -0.00226 2.06941 A16 2.10568 0.00111 0.00000 0.00598 0.00595 2.11163 A17 2.09844 -0.00076 0.00000 -0.00416 -0.00415 2.09429 A18 2.07905 -0.00035 0.00000 -0.00179 -0.00178 2.07726 A19 2.11642 -0.00375 0.00000 -0.01581 -0.01581 2.10061 A20 2.08382 0.00143 0.00000 0.00532 0.00531 2.08913 A21 2.08294 0.00232 0.00000 0.01051 0.01050 2.09345 A22 2.05139 0.00548 0.00000 0.02039 0.02042 2.07180 A23 2.11086 0.00723 0.00000 0.02778 0.02777 2.13862 A24 2.12093 -0.01271 0.00000 -0.04816 -0.04818 2.07276 A25 2.12467 -0.00225 0.00000 -0.01010 -0.01008 2.11459 A26 2.07550 0.00065 0.00000 0.00232 0.00230 2.07780 A27 2.08297 0.00160 0.00000 0.00784 0.00782 2.09079 A28 2.09641 0.00033 0.00000 0.00197 0.00190 2.09831 A29 2.13281 -0.00503 0.00000 -0.02902 -0.02908 2.10373 A30 2.05376 0.00472 0.00000 0.02744 0.02738 2.08114 A31 1.87843 0.00461 0.00000 0.02672 0.02672 1.90515 D1 1.02736 0.00022 0.00000 0.01336 0.01385 1.04120 D2 -2.10171 -0.00043 0.00000 -0.01689 -0.01724 -2.11895 D3 3.12073 0.00035 0.00000 0.01482 0.01522 3.13595 D4 -0.00834 -0.00030 0.00000 -0.01543 -0.01586 -0.02420 D5 -1.06876 0.00036 0.00000 0.01499 0.01535 -1.05340 D6 2.08536 -0.00029 0.00000 -0.01526 -0.01573 2.06963 D7 -3.12924 -0.00018 0.00000 -0.00379 -0.00307 -3.13231 D8 -0.04826 0.00030 0.00000 0.00278 0.00332 -0.04495 D9 -0.00100 0.00074 0.00000 0.02934 0.02880 0.02779 D10 3.07998 0.00123 0.00000 0.03590 0.03518 3.11516 D11 2.94440 0.00024 0.00000 0.01467 0.01478 2.95918 D12 -0.22163 0.00052 0.00000 0.02324 0.02331 -0.19833 D13 -0.14225 0.00047 0.00000 0.01258 0.01252 -0.12974 D14 2.97490 0.00075 0.00000 0.02116 0.02104 2.99594 D15 3.13661 -0.00040 0.00000 -0.00866 -0.00862 3.12799 D16 -0.01074 -0.00020 0.00000 -0.00302 -0.00295 -0.01369 D17 0.01759 -0.00051 0.00000 -0.01599 -0.01612 0.00148 D18 -3.12975 -0.00031 0.00000 -0.01035 -0.01045 -3.14021 D19 -3.13219 -0.00008 0.00000 0.00085 0.00106 -3.13113 D20 -0.01252 0.00072 0.00000 0.02243 0.02228 0.00975 D21 -0.01576 0.00035 0.00000 0.01020 0.01019 -0.00558 D22 3.10390 0.00115 0.00000 0.03178 0.03140 3.13531 D23 -0.01023 0.00045 0.00000 0.01392 0.01394 0.00371 D24 3.13509 0.00024 0.00000 0.00711 0.00712 -3.14098 D25 3.13705 0.00024 0.00000 0.00835 0.00834 -3.13779 D26 -0.00082 0.00004 0.00000 0.00154 0.00152 0.00070 D27 0.00075 -0.00019 0.00000 -0.00551 -0.00548 -0.00472 D28 -3.13693 -0.00026 0.00000 -0.00872 -0.00882 3.13744 D29 3.13862 0.00002 0.00000 0.00129 0.00135 3.13997 D30 0.00094 -0.00006 0.00000 -0.00193 -0.00200 -0.00105 D31 0.00101 0.00001 0.00000 -0.00036 -0.00041 0.00061 D32 -3.13041 -0.00024 0.00000 -0.00732 -0.00739 -3.13781 D33 3.13867 0.00013 0.00000 0.00306 0.00298 -3.14153 D34 0.00724 -0.00012 0.00000 -0.00391 -0.00400 0.00324 D35 -0.01309 0.00009 0.00000 0.00264 0.00263 -0.01045 D36 3.13258 -0.00003 0.00000 -0.00087 -0.00087 3.13171 D37 0.00664 -0.00008 0.00000 -0.00208 -0.00204 0.00460 D38 -3.11401 -0.00073 0.00000 -0.02200 -0.02229 -3.13630 D39 3.13802 0.00016 0.00000 0.00489 0.00496 -3.14020 D40 0.01738 -0.00049 0.00000 -0.01504 -0.01529 0.00209 Item Value Threshold Converged? Maximum Force 0.018962 0.000450 NO RMS Force 0.006473 0.000300 NO Maximum Displacement 0.165722 0.001800 NO RMS Displacement 0.054982 0.001200 NO Predicted change in Energy=-6.659186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002743 0.009123 0.027736 2 6 0 -0.000068 0.005439 1.541032 3 7 0 1.251766 -0.010574 2.085190 4 6 0 1.581422 -0.028243 3.459755 5 6 0 2.910466 -0.266476 3.805302 6 6 0 3.309582 -0.282461 5.127557 7 6 0 2.385498 -0.064093 6.143103 8 6 0 1.064840 0.174045 5.800840 9 6 0 0.660502 0.195926 4.475985 10 1 0 -0.373191 0.388922 4.244691 11 1 0 0.341958 0.348145 6.586280 12 8 0 2.728796 -0.074741 7.459260 13 1 0 3.668357 -0.260161 7.538599 14 1 0 4.349716 -0.469464 5.372820 15 1 0 3.648033 -0.442799 3.031516 16 1 0 2.039370 -0.058157 1.461888 17 8 0 -1.008991 0.034433 2.206873 18 1 0 0.501382 -0.876006 -0.364604 19 1 0 -1.030117 0.016232 -0.318445 20 1 0 0.511551 0.890744 -0.358802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513302 0.000000 3 N 2.409833 1.365084 0.000000 4 C 3.780176 2.486713 1.413653 0.000000 5 C 4.778362 3.697576 2.403239 1.393742 0.000000 6 C 6.088077 4.888745 3.683005 2.415104 1.381270 7 C 6.565574 5.184093 4.213653 2.801460 2.404551 8 C 5.873301 4.394135 3.724927 2.405921 2.753646 9 C 4.501301 3.014397 2.471464 1.389629 2.392900 10 H 4.250198 2.756093 2.731945 2.147246 3.377131 11 H 6.576340 5.068427 4.606109 3.384242 3.835209 12 O 7.918073 6.517557 5.573721 4.161090 3.663492 13 H 8.364361 7.035531 5.970081 4.587597 3.809454 14 H 6.909621 5.816249 4.540526 3.393809 2.137698 15 H 4.749220 3.966245 2.612364 2.150843 1.083440 16 H 2.496305 2.041963 1.005529 2.049899 2.508745 17 O 2.400378 1.209178 2.264477 2.878174 4.243545 18 H 1.091571 2.158668 2.704356 4.063362 4.854208 19 H 1.084154 2.125740 3.314389 4.593137 5.710815 20 H 1.091405 2.157519 2.708023 4.070693 4.943048 6 7 8 9 10 6 C 0.000000 7 C 1.390306 0.000000 8 C 2.387588 1.384915 0.000000 9 C 2.769662 2.412986 1.385355 0.000000 10 H 3.846171 3.379284 2.129720 1.076693 0.000000 11 H 3.366353 2.131291 1.081566 2.139622 2.448702 12 O 2.411908 1.360234 2.362414 3.640196 4.491187 13 H 2.437692 1.905670 3.160165 4.316805 5.254070 14 H 1.084897 2.148445 3.374569 3.854524 4.931060 15 H 2.129236 3.379259 3.836997 3.379320 4.281799 16 H 3.885985 4.693998 4.453104 3.324247 3.710030 17 O 5.223111 5.198670 4.151731 2.821730 2.163932 18 H 6.196944 6.823441 6.279554 4.960409 4.859066 19 H 6.970017 7.309205 6.469884 5.086948 4.625219 20 H 6.269412 6.833606 6.225831 4.886729 4.714524 11 12 13 14 15 11 H 0.000000 12 O 2.576417 0.000000 13 H 3.513101 0.960963 0.000000 14 H 4.266508 2.671408 2.280056 0.000000 15 H 4.918544 4.537112 4.510828 2.444335 0.000000 16 H 5.413472 6.036891 6.294507 4.560950 2.280237 17 O 4.593765 6.447522 7.098709 6.244427 4.753490 18 H 7.059656 8.174120 8.536370 6.920475 4.650023 19 H 7.047551 8.638888 9.158886 7.846591 5.772178 20 H 6.968309 8.183546 8.582479 7.030872 4.807298 16 17 18 19 20 16 H 0.000000 17 O 3.139440 0.000000 18 H 2.523956 3.118112 0.000000 19 H 3.549207 2.525472 1.773051 0.000000 20 H 2.559210 3.102902 1.766789 1.772890 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.950161 0.448281 0.029828 2 6 0 -2.592446 -0.216446 -0.039668 3 7 0 -1.549880 0.656473 0.080840 4 6 0 -0.171430 0.344973 0.045393 5 6 0 0.731228 1.403815 -0.035714 6 6 0 2.093527 1.176802 -0.058316 7 6 0 2.590640 -0.120482 -0.004609 8 6 0 1.694643 -1.173318 0.077333 9 6 0 0.327595 -0.950582 0.105224 10 1 0 -0.341023 -1.791680 0.174301 11 1 0 2.075402 -2.184616 0.122988 12 8 0 3.922655 -0.395051 -0.028799 13 1 0 4.413234 0.428537 -0.095768 14 1 0 2.777413 2.016649 -0.121244 15 1 0 0.367458 2.423301 -0.082202 16 1 0 -1.758867 1.636713 0.161730 17 8 0 -2.443037 -1.409351 -0.169154 18 1 0 -4.062923 1.187369 -0.765509 19 1 0 -4.715682 -0.311606 -0.079440 20 1 0 -4.084374 0.956974 0.986062 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6546348 0.5540513 0.4834616 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 574.7654152489 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 3.50D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567371/Gau-6679.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001705 0.000347 -0.000807 Ang= 0.22 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.467673065 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000543827 -0.001003503 -0.001723211 2 6 0.002658012 0.002230367 -0.002654341 3 7 0.003455259 -0.000598227 0.007350609 4 6 0.003527706 -0.000487711 -0.003023712 5 6 -0.001366600 0.000217087 -0.001885425 6 6 0.002165499 -0.000223874 0.002891315 7 6 0.001336327 -0.000655984 -0.004735593 8 6 -0.001331887 0.000456933 0.001923101 9 6 -0.003415438 0.001338042 0.003957614 10 1 0.001134300 -0.000668895 -0.000934537 11 1 0.000659637 -0.000099362 0.000244904 12 8 0.000451593 -0.000013274 0.001459587 13 1 -0.000645024 0.000174249 0.000617752 14 1 -0.000665564 0.000141088 -0.000179054 15 1 -0.000405690 -0.000067406 -0.000450610 16 1 -0.001204798 -0.000127983 -0.002228722 17 8 -0.004975197 -0.000719659 -0.002826412 18 1 -0.000046933 0.000682526 0.000759719 19 1 -0.000659942 -0.000068454 0.000270511 20 1 -0.000127433 -0.000505959 0.001166503 ------------------------------------------------------------------- Cartesian Forces: Max 0.007350609 RMS 0.001998119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009382732 RMS 0.001922963 Search for a local minimum. Step number 2 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.29D-03 DEPred=-6.66D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 5.0454D-01 6.9291D-01 Trust test= 9.44D-01 RLast= 2.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.01117 0.01521 0.01765 0.01934 Eigenvalues --- 0.01992 0.02112 0.02116 0.02122 0.02125 Eigenvalues --- 0.02127 0.02132 0.02132 0.02137 0.02232 Eigenvalues --- 0.07159 0.07362 0.14307 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16087 0.20857 0.22003 0.22943 0.23906 Eigenvalues --- 0.24614 0.24996 0.25000 0.27921 0.30461 Eigenvalues --- 0.32117 0.32194 0.32738 0.33316 0.33351 Eigenvalues --- 0.33594 0.34621 0.41760 0.42040 0.43490 Eigenvalues --- 0.44500 0.45855 0.45928 0.46076 0.47308 Eigenvalues --- 0.51970 0.52942 0.53691 1.01244 RFO step: Lambda=-1.37430234D-03 EMin= 5.14226345D-03 Quartic linear search produced a step of -0.01992. Iteration 1 RMS(Cart)= 0.04696361 RMS(Int)= 0.00078833 Iteration 2 RMS(Cart)= 0.00133550 RMS(Int)= 0.00011652 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00011652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85973 -0.00048 0.00022 -0.00296 -0.00274 2.85698 R2 2.06277 -0.00085 0.00084 -0.00814 -0.00730 2.05547 R3 2.04875 0.00054 0.00113 -0.00584 -0.00471 2.04405 R4 2.06246 -0.00088 0.00085 -0.00827 -0.00742 2.05503 R5 2.57963 0.00540 0.00047 0.00755 0.00802 2.58765 R6 2.28502 0.00258 -0.00008 0.00301 0.00293 2.28794 R7 2.67142 0.00022 -0.00001 0.00059 0.00058 2.67199 R8 1.90018 0.00044 0.00052 -0.00244 -0.00192 1.89825 R9 2.63379 -0.00070 0.00015 -0.00249 -0.00234 2.63145 R10 2.62602 0.00396 0.00028 0.00676 0.00704 2.63306 R11 2.61022 0.00170 0.00055 -0.00022 0.00033 2.61055 R12 2.04740 0.00006 0.00075 -0.00481 -0.00406 2.04335 R13 2.62730 -0.00084 0.00030 -0.00399 -0.00368 2.62361 R14 2.05016 -0.00070 0.00068 -0.00654 -0.00586 2.04430 R15 2.61711 0.00105 0.00051 -0.00112 -0.00061 2.61650 R16 2.57047 0.00196 -0.00004 0.00387 0.00383 2.57430 R17 2.61794 0.00100 0.00046 -0.00070 -0.00024 2.61770 R18 2.04386 -0.00028 0.00081 -0.00617 -0.00536 2.03850 R19 2.03465 -0.00101 0.00088 -0.00873 -0.00785 2.02680 R20 1.81596 -0.00061 0.00039 -0.00369 -0.00330 1.81266 A1 1.93546 -0.00042 -0.00028 -0.00082 -0.00110 1.93436 A2 1.89758 -0.00027 0.00092 -0.00697 -0.00606 1.89152 A3 1.93403 -0.00120 -0.00024 -0.00636 -0.00662 1.92741 A4 1.90519 0.00058 -0.00036 0.00723 0.00687 1.91206 A5 1.88608 0.00058 0.00029 0.00008 0.00036 1.88644 A6 1.90515 0.00077 -0.00036 0.00728 0.00690 1.91205 A7 1.98261 -0.00175 0.00035 -0.00883 -0.00889 1.97373 A8 2.15211 -0.00494 -0.00120 -0.01102 -0.01261 2.13950 A9 2.14831 0.00669 0.00086 0.02071 0.02115 2.16946 A10 2.21630 0.00938 -0.00016 0.04248 0.04232 2.25862 A11 2.06207 -0.00706 0.00143 -0.04482 -0.04339 2.01868 A12 2.00368 -0.00232 -0.00128 0.00207 0.00079 2.00447 A13 2.05508 -0.00392 -0.00081 -0.01022 -0.01103 2.04406 A14 2.15858 0.00390 0.00076 0.00990 0.01066 2.16924 A15 2.06941 0.00002 0.00005 0.00031 0.00035 2.06976 A16 2.11163 0.00079 -0.00012 0.00408 0.00396 2.11559 A17 2.09429 -0.00101 0.00008 -0.00591 -0.00582 2.08847 A18 2.07726 0.00021 0.00004 0.00182 0.00186 2.07912 A19 2.10061 -0.00110 0.00032 -0.00761 -0.00729 2.09331 A20 2.08913 0.00053 -0.00011 0.00332 0.00321 2.09234 A21 2.09345 0.00057 -0.00021 0.00429 0.00408 2.09753 A22 2.07180 0.00176 -0.00041 0.00929 0.00889 2.08070 A23 2.13862 0.00066 -0.00055 0.00637 0.00581 2.14444 A24 2.07276 -0.00242 0.00096 -0.01566 -0.01471 2.05805 A25 2.11459 -0.00055 0.00020 -0.00320 -0.00299 2.11159 A26 2.07780 -0.00040 -0.00005 -0.00283 -0.00288 2.07492 A27 2.09079 0.00094 -0.00016 0.00604 0.00588 2.09667 A28 2.09831 -0.00093 -0.00004 -0.00287 -0.00291 2.09540 A29 2.10373 -0.00075 0.00058 -0.00970 -0.00913 2.09460 A30 2.08114 0.00168 -0.00055 0.01257 0.01201 2.09316 A31 1.90515 0.00122 -0.00053 0.01093 0.01040 1.91555 D1 1.04120 -0.00066 -0.00028 -0.03860 -0.03865 1.00256 D2 -2.11895 0.00011 0.00034 0.01257 0.01269 -2.10626 D3 3.13595 -0.00037 -0.00030 -0.03462 -0.03470 3.10125 D4 -0.02420 0.00040 0.00032 0.01655 0.01663 -0.00756 D5 -1.05340 -0.00032 -0.00031 -0.03396 -0.03404 -1.08744 D6 2.06963 0.00044 0.00031 0.01721 0.01730 2.08693 D7 -3.13231 0.00035 0.00006 0.03159 0.03195 -3.10036 D8 -0.04495 0.00030 -0.00007 0.02501 0.02530 -0.01965 D9 0.02779 -0.00027 -0.00057 -0.01906 -0.01999 0.00780 D10 3.11516 -0.00032 -0.00070 -0.02565 -0.02665 3.08851 D11 2.95918 -0.00015 -0.00029 -0.00554 -0.00586 2.95333 D12 -0.19833 -0.00021 -0.00046 -0.00709 -0.00758 -0.20591 D13 -0.12974 0.00004 -0.00025 0.00217 0.00195 -0.12779 D14 2.99594 -0.00002 -0.00042 0.00062 0.00023 2.99616 D15 3.12799 -0.00004 0.00017 -0.00443 -0.00427 3.12372 D16 -0.01369 -0.00008 0.00006 -0.00526 -0.00520 -0.01889 D17 0.00148 -0.00002 0.00032 -0.00307 -0.00276 -0.00128 D18 -3.14021 -0.00007 0.00021 -0.00389 -0.00369 3.13929 D19 -3.13113 0.00013 -0.00002 0.00450 0.00449 -3.12664 D20 0.00975 0.00025 -0.00044 0.01314 0.01267 0.02242 D21 -0.00558 0.00003 -0.00020 0.00285 0.00265 -0.00292 D22 3.13531 0.00016 -0.00063 0.01149 0.01083 -3.13705 D23 0.00371 0.00001 -0.00028 0.00219 0.00191 0.00562 D24 -3.14098 0.00000 -0.00014 0.00095 0.00082 -3.14016 D25 -3.13779 0.00005 -0.00017 0.00300 0.00284 -3.13496 D26 0.00070 0.00004 -0.00003 0.00177 0.00174 0.00245 D27 -0.00472 -0.00001 0.00011 -0.00107 -0.00095 -0.00568 D28 3.13744 0.00001 0.00018 -0.00057 -0.00039 3.13705 D29 3.13997 0.00000 -0.00003 0.00017 0.00015 3.14012 D30 -0.00105 0.00003 0.00004 0.00067 0.00071 -0.00034 D31 0.00061 0.00002 0.00001 0.00089 0.00090 0.00150 D32 -3.13781 -0.00002 0.00015 -0.00191 -0.00177 -3.13957 D33 -3.14153 0.00000 -0.00006 0.00042 0.00037 -3.14117 D34 0.00324 -0.00004 0.00008 -0.00238 -0.00230 0.00094 D35 -0.01045 0.00000 -0.00005 0.00032 0.00027 -0.01018 D36 3.13171 0.00002 0.00002 0.00081 0.00082 3.13253 D37 0.00460 -0.00003 0.00004 -0.00182 -0.00177 0.00282 D38 -3.13630 -0.00015 0.00044 -0.01034 -0.00993 3.13696 D39 -3.14020 0.00000 -0.00010 0.00099 0.00091 -3.13929 D40 0.00209 -0.00012 0.00030 -0.00753 -0.00725 -0.00516 Item Value Threshold Converged? Maximum Force 0.009383 0.000450 NO RMS Force 0.001923 0.000300 NO Maximum Displacement 0.147835 0.001800 NO RMS Displacement 0.046885 0.001200 NO Predicted change in Energy=-6.982849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034867 -0.001800 0.009229 2 6 0 -0.027808 0.029908 1.519448 3 7 0 1.208111 0.010274 2.108665 4 6 0 1.548042 -0.016052 3.480901 5 6 0 2.880657 -0.263768 3.800020 6 6 0 3.309959 -0.287500 5.112849 7 6 0 2.404296 -0.068308 6.142055 8 6 0 1.077385 0.178952 5.833397 9 6 0 0.644744 0.208333 4.517792 10 1 0 -0.387932 0.397238 4.298174 11 1 0 0.378645 0.350404 6.637153 12 8 0 2.761234 -0.083408 7.456635 13 1 0 3.698346 -0.272165 7.535959 14 1 0 4.350655 -0.480781 5.336185 15 1 0 3.596012 -0.442309 3.009080 16 1 0 1.989359 -0.039916 1.479238 17 8 0 -1.074094 0.035177 2.128642 18 1 0 0.575599 -0.879735 -0.337112 19 1 0 -0.976505 -0.025174 -0.373620 20 1 0 0.546557 0.880465 -0.368114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511851 0.000000 3 N 2.405053 1.369328 0.000000 4 C 3.787137 2.516488 1.413958 0.000000 5 C 4.747341 3.707617 2.394408 1.392503 0.000000 6 C 6.070814 4.914669 3.678526 2.416876 1.381443 7 C 6.574965 5.224296 4.207762 2.796004 2.397968 8 C 5.919497 4.455763 3.730840 2.407027 2.753618 9 C 4.554476 3.078024 2.482036 1.393355 2.395284 10 H 4.328168 2.825941 2.736977 2.141667 3.371760 11 H 6.646172 5.143814 4.616373 3.385809 3.832309 12 O 7.931178 6.560623 5.569716 4.157262 3.663007 13 H 8.375311 7.083352 5.978006 4.597053 3.824386 14 H 6.872547 5.830885 4.531401 3.393036 2.137239 15 H 4.677062 3.946399 2.591843 2.144410 1.081294 16 H 2.445898 2.018775 1.004512 2.049874 2.496107 17 O 2.392295 1.210727 2.282428 2.950733 4.303827 18 H 1.087710 2.153686 2.678436 4.033463 4.775832 19 H 1.081663 2.118199 3.306894 4.607684 5.688049 20 H 1.087477 2.148542 2.707272 4.076964 4.912294 6 7 8 9 10 6 C 0.000000 7 C 1.388357 0.000000 8 C 2.391893 1.384593 0.000000 9 C 2.775484 2.410556 1.385228 0.000000 10 H 3.847982 3.378338 2.133474 1.072538 0.000000 11 H 3.364970 2.126900 1.078730 2.140720 2.461840 12 O 2.415799 1.362260 2.353525 3.633378 4.485994 13 H 2.454087 1.912876 3.157793 4.320265 5.256332 14 H 1.081797 2.146596 3.375909 3.857255 4.929766 15 H 2.128764 3.372773 3.834868 3.377800 4.270646 16 H 3.874069 4.681328 4.454020 3.332030 3.713356 17 O 5.313147 5.312004 4.286577 2.948292 2.304078 18 H 6.126136 6.781014 6.280748 4.975819 4.903563 19 H 6.967348 7.340687 6.541192 5.158380 4.727632 20 H 6.248319 6.836202 6.263596 4.932898 4.783411 11 12 13 14 15 11 H 0.000000 12 O 2.556653 0.000000 13 H 3.495119 0.959219 0.000000 14 H 4.261485 2.679640 2.303917 0.000000 15 H 4.913528 4.539428 4.531231 2.446709 0.000000 16 H 5.417641 6.027184 6.297495 4.543800 2.254700 17 O 4.747261 6.565920 7.218706 6.323167 4.776301 18 H 7.084660 8.133488 8.491522 6.826164 4.528934 19 H 7.150414 8.676806 9.191119 7.822281 5.703032 20 H 7.027298 8.189050 8.587008 6.990220 4.738602 16 17 18 19 20 16 H 0.000000 17 O 3.132428 0.000000 18 H 2.450131 3.104592 0.000000 19 H 3.497092 2.504891 1.772184 0.000000 20 H 2.518231 3.094319 1.760713 1.771985 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.941837 0.508956 0.021707 2 6 0 -2.618497 -0.220834 -0.021529 3 7 0 -1.540197 0.615350 0.093034 4 6 0 -0.159971 0.311308 0.050499 5 6 0 0.723821 1.383882 -0.036463 6 6 0 2.090632 1.185018 -0.062243 7 6 0 2.604465 -0.103599 -0.007676 8 6 0 1.732587 -1.175697 0.079111 9 6 0 0.361701 -0.979325 0.110178 10 1 0 -0.298342 -1.822352 0.173320 11 1 0 2.137662 -2.174515 0.123102 12 8 0 3.940452 -0.368517 -0.034349 13 1 0 4.432344 0.452066 -0.103532 14 1 0 2.757655 2.034093 -0.128846 15 1 0 0.337750 2.392694 -0.085890 16 1 0 -1.754704 1.593497 0.172165 17 8 0 -2.539330 -1.418720 -0.178574 18 1 0 -3.994855 1.260589 -0.762736 19 1 0 -4.734599 -0.214024 -0.115488 20 1 0 -4.067913 1.010134 0.978541 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6480356 0.5465091 0.4776803 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.0686529340 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 3.49D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567371/Gau-6679.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000780 -0.000340 0.000682 Ang= -0.12 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.467841288 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453370 0.001549420 0.000305330 2 6 -0.000267989 -0.005357758 0.001667840 3 7 -0.000596837 0.001192692 0.003789364 4 6 0.001168365 0.000070486 -0.001829193 5 6 -0.001344490 0.000357563 -0.001257306 6 6 -0.000202228 -0.000027431 0.001911825 7 6 0.001475981 -0.000193240 -0.000372726 8 6 -0.001332048 0.000014342 -0.001657344 9 6 0.001273081 -0.000645270 -0.000706325 10 1 -0.003372562 0.000466737 -0.001703300 11 1 -0.000783367 0.000225172 0.001368197 12 8 -0.000890670 0.000253904 0.000713874 13 1 0.001069195 -0.000216444 -0.000147156 14 1 0.001106465 -0.000187837 0.000282708 15 1 0.000883487 -0.000245074 -0.001194030 16 1 0.001444556 0.000123120 -0.000762154 17 8 0.001273721 0.002389491 0.001456926 18 1 0.000672839 -0.001475204 -0.000114162 19 1 -0.001795384 0.000076294 -0.000881603 20 1 0.000671254 0.001629037 -0.000870765 ------------------------------------------------------------------- Cartesian Forces: Max 0.005357758 RMS 0.001400004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006447210 RMS 0.001575111 Search for a local minimum. Step number 3 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.68D-04 DEPred=-6.98D-04 R= 2.41D-01 Trust test= 2.41D-01 RLast= 1.19D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.01308 0.01527 0.01770 0.01934 Eigenvalues --- 0.01981 0.02109 0.02116 0.02119 0.02122 Eigenvalues --- 0.02127 0.02128 0.02132 0.02137 0.02232 Eigenvalues --- 0.07210 0.07414 0.12272 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16045 Eigenvalues --- 0.16191 0.21296 0.22033 0.22944 0.23938 Eigenvalues --- 0.24613 0.24998 0.25662 0.30442 0.32086 Eigenvalues --- 0.32187 0.32546 0.33296 0.33309 0.33352 Eigenvalues --- 0.34413 0.37861 0.41799 0.42263 0.44430 Eigenvalues --- 0.45674 0.45723 0.46054 0.47063 0.49472 Eigenvalues --- 0.52806 0.53561 0.53993 1.01134 RFO step: Lambda=-3.26640340D-04 EMin= 5.14272711D-03 Quartic linear search produced a step of -0.43633. Iteration 1 RMS(Cart)= 0.03010086 RMS(Int)= 0.00061486 Iteration 2 RMS(Cart)= 0.00088272 RMS(Int)= 0.00018362 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00018362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85698 0.00150 0.00120 0.00119 0.00239 2.85937 R2 2.05547 0.00157 0.00318 -0.00109 0.00210 2.05757 R3 2.04405 0.00198 0.00205 0.00159 0.00364 2.04769 R4 2.05503 0.00194 0.00324 -0.00052 0.00272 2.05775 R5 2.58765 -0.00082 -0.00350 0.00476 0.00126 2.58892 R6 2.28794 -0.00036 -0.00128 0.00162 0.00034 2.28828 R7 2.67199 -0.00467 -0.00025 -0.00555 -0.00580 2.66619 R8 1.89825 0.00160 0.00084 0.00130 0.00214 1.90039 R9 2.63145 -0.00036 0.00102 -0.00183 -0.00081 2.63064 R10 2.63306 -0.00073 -0.00307 0.00384 0.00077 2.63383 R11 2.61055 0.00219 -0.00014 0.00346 0.00332 2.61386 R12 2.04335 0.00149 0.00177 0.00068 0.00245 2.04580 R13 2.62361 0.00055 0.00161 -0.00126 0.00035 2.62396 R14 2.04430 0.00115 0.00256 -0.00112 0.00143 2.04573 R15 2.61650 0.00237 0.00027 0.00305 0.00331 2.61982 R16 2.57430 0.00060 -0.00167 0.00304 0.00137 2.57567 R17 2.61770 -0.00005 0.00010 0.00022 0.00032 2.61802 R18 2.03850 0.00157 0.00234 0.00002 0.00236 2.04086 R19 2.02680 0.00368 0.00343 0.00193 0.00535 2.03215 R20 1.81266 0.00106 0.00144 -0.00061 0.00083 1.81349 A1 1.93436 -0.00068 0.00048 -0.00337 -0.00288 1.93147 A2 1.89152 0.00029 0.00264 -0.00205 0.00060 1.89212 A3 1.92741 0.00039 0.00289 -0.00285 0.00005 1.92746 A4 1.91206 0.00007 -0.00300 0.00371 0.00071 1.91277 A5 1.88644 0.00024 -0.00016 0.00173 0.00158 1.88802 A6 1.91205 -0.00031 -0.00301 0.00296 -0.00004 1.91201 A7 1.97373 0.00301 0.00388 0.00203 0.00491 1.97864 A8 2.13950 0.00070 0.00550 -0.00713 -0.00260 2.13689 A9 2.16946 -0.00366 -0.00923 0.00707 -0.00315 2.16630 A10 2.25862 -0.00645 -0.01847 0.01069 -0.00778 2.25084 A11 2.01868 0.00354 0.01893 -0.01651 0.00241 2.02109 A12 2.00447 0.00291 -0.00034 0.00614 0.00579 2.01026 A13 2.04406 0.00374 0.00481 0.00049 0.00529 2.04935 A14 2.16924 -0.00597 -0.00465 -0.00539 -0.01005 2.15919 A15 2.06976 0.00223 -0.00015 0.00496 0.00481 2.07457 A16 2.11559 -0.00130 -0.00173 -0.00071 -0.00244 2.11315 A17 2.08847 0.00051 0.00254 -0.00252 0.00002 2.08849 A18 2.07912 0.00079 -0.00081 0.00323 0.00242 2.08154 A19 2.09331 -0.00039 0.00318 -0.00472 -0.00154 2.09177 A20 2.09234 0.00025 -0.00140 0.00234 0.00094 2.09328 A21 2.09753 0.00014 -0.00178 0.00238 0.00060 2.09813 A22 2.08070 0.00047 -0.00388 0.00673 0.00285 2.08354 A23 2.14444 -0.00043 -0.00254 0.00193 -0.00060 2.14384 A24 2.05805 -0.00005 0.00642 -0.00867 -0.00225 2.05580 A25 2.11159 -0.00050 0.00131 -0.00279 -0.00149 2.11010 A26 2.07492 -0.00005 0.00126 -0.00233 -0.00107 2.07385 A27 2.09667 0.00055 -0.00256 0.00513 0.00257 2.09923 A28 2.09540 -0.00052 0.00127 -0.00346 -0.00218 2.09322 A29 2.09460 -0.00073 0.00398 -0.00774 -0.00375 2.09085 A30 2.09316 0.00126 -0.00524 0.01116 0.00593 2.09908 A31 1.91555 -0.00041 -0.00454 0.00454 0.00000 1.91555 D1 1.00256 0.00093 0.01686 0.03385 0.05061 1.05316 D2 -2.10626 -0.00071 -0.00554 -0.03038 -0.03582 -2.14208 D3 3.10125 0.00078 0.01514 0.03507 0.05011 -3.13182 D4 -0.00756 -0.00086 -0.00726 -0.02916 -0.03631 -0.04388 D5 -1.08744 0.00082 0.01485 0.03571 0.05046 -1.03698 D6 2.08693 -0.00083 -0.00755 -0.02852 -0.03596 2.05097 D7 -3.10036 -0.00083 -0.01394 -0.02952 -0.04358 3.13925 D8 -0.01965 -0.00053 -0.01104 -0.02242 -0.03360 -0.05325 D9 0.00780 0.00095 0.00872 0.03568 0.04455 0.05235 D10 3.08851 0.00125 0.01163 0.04278 0.05452 -3.14015 D11 2.95333 0.00048 0.00256 0.01465 0.01723 2.97055 D12 -0.20591 0.00067 0.00331 0.01844 0.02176 -0.18415 D13 -0.12779 0.00016 -0.00085 0.00825 0.00739 -0.12040 D14 2.99616 0.00036 -0.00010 0.01204 0.01192 3.00809 D15 3.12372 0.00001 0.00186 0.00004 0.00193 3.12565 D16 -0.01889 0.00003 0.00227 -0.00018 0.00211 -0.01679 D17 -0.00128 -0.00008 0.00120 -0.00342 -0.00222 -0.00350 D18 3.13929 -0.00006 0.00161 -0.00364 -0.00204 3.13725 D19 -3.12664 -0.00013 -0.00196 -0.00046 -0.00241 -3.12905 D20 0.02242 -0.00008 -0.00553 0.00395 -0.00155 0.02087 D21 -0.00292 0.00008 -0.00116 0.00334 0.00218 -0.00074 D22 -3.13705 0.00013 -0.00472 0.00775 0.00304 -3.13401 D23 0.00562 0.00000 -0.00083 0.00094 0.00010 0.00573 D24 -3.14016 0.00004 -0.00036 0.00139 0.00103 -3.13913 D25 -3.13496 -0.00002 -0.00124 0.00116 -0.00007 -3.13503 D26 0.00245 0.00002 -0.00076 0.00161 0.00086 0.00330 D27 -0.00568 0.00008 0.00042 0.00161 0.00202 -0.00365 D28 3.13705 0.00005 0.00017 0.00109 0.00125 3.13830 D29 3.14012 0.00003 -0.00006 0.00116 0.00109 3.14121 D30 -0.00034 0.00000 -0.00031 0.00063 0.00032 -0.00002 D31 0.00150 -0.00008 -0.00039 -0.00166 -0.00206 -0.00055 D32 -3.13957 -0.00006 0.00077 -0.00207 -0.00130 -3.14087 D33 -3.14117 -0.00005 -0.00016 -0.00116 -0.00132 3.14070 D34 0.00094 -0.00003 0.00100 -0.00157 -0.00057 0.00038 D35 -0.01018 0.00002 -0.00012 0.00068 0.00056 -0.00962 D36 3.13253 -0.00001 -0.00036 0.00015 -0.00020 3.13233 D37 0.00282 0.00000 0.00077 -0.00084 -0.00007 0.00276 D38 3.13696 -0.00006 0.00433 -0.00533 -0.00098 3.13598 D39 -3.13929 -0.00003 -0.00040 -0.00043 -0.00084 -3.14013 D40 -0.00516 -0.00008 0.00316 -0.00492 -0.00175 -0.00690 Item Value Threshold Converged? Maximum Force 0.006447 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.121969 0.001800 NO RMS Displacement 0.030018 0.001200 NO Predicted change in Energy=-3.346862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021642 0.011359 0.015626 2 6 0 -0.020589 0.000495 1.528114 3 7 0 1.221242 -0.022380 2.106232 4 6 0 1.562476 -0.035288 3.475172 5 6 0 2.895531 -0.268589 3.801371 6 6 0 3.316907 -0.278896 5.118782 7 6 0 2.400794 -0.060572 6.139133 8 6 0 1.071179 0.170079 5.821516 9 6 0 0.647153 0.185939 4.502699 10 1 0 -0.387656 0.360741 4.268104 11 1 0 0.366439 0.339477 6.622139 12 8 0 2.748412 -0.061256 7.457046 13 1 0 3.687335 -0.239248 7.544723 14 1 0 4.358545 -0.460005 5.351407 15 1 0 3.616703 -0.445983 3.013691 16 1 0 1.998851 -0.077325 1.470919 17 8 0 -1.057924 0.066024 2.149350 18 1 0 0.523051 -0.878661 -0.361181 19 1 0 -0.996222 0.039370 -0.354961 20 1 0 0.564261 0.884554 -0.343304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513116 0.000000 3 N 2.410563 1.369996 0.000000 4 C 3.787453 2.509663 1.410887 0.000000 5 C 4.761247 3.707271 2.395279 1.392075 0.000000 6 C 6.081547 4.910176 3.678732 2.416366 1.383197 7 C 6.569846 5.208486 4.202034 2.792867 2.398575 8 C 5.902125 4.433285 3.723291 2.406009 2.757113 9 C 4.533824 3.054247 2.473061 1.393761 2.398679 10 H 4.286392 2.787842 2.721953 2.142101 3.375384 11 H 6.623637 5.119941 4.610320 3.387382 3.837027 12 O 7.925609 6.543961 5.564618 4.154810 3.664504 13 H 8.377792 7.071475 5.975435 4.595419 3.826290 14 H 6.892131 5.831505 4.534903 3.393913 2.140014 15 H 4.703405 3.954261 2.596373 2.145107 1.082589 16 H 2.456644 2.021748 1.005643 2.051638 2.504321 17 O 2.391909 1.210906 2.281288 2.938463 4.297784 18 H 1.088820 2.153576 2.703481 4.063161 4.829874 19 H 1.083590 2.121165 3.313372 4.606781 5.702252 20 H 1.088915 2.150771 2.693396 4.052567 4.893147 6 7 8 9 10 6 C 0.000000 7 C 1.388540 0.000000 8 C 2.395560 1.386346 0.000000 9 C 2.779067 2.411212 1.385398 0.000000 10 H 3.854423 3.384333 2.139543 1.075370 0.000000 11 H 3.368639 2.128834 1.079977 2.143455 2.471962 12 O 2.416202 1.362987 2.354057 3.633809 4.492478 13 H 2.454379 1.913843 3.159314 4.321736 5.263248 14 H 1.082555 2.147754 3.380056 3.861603 4.936962 15 H 2.132886 3.375702 3.839675 3.381523 4.273084 16 H 3.883916 4.685516 4.455275 3.329877 3.702912 17 O 5.298645 5.281773 4.246023 2.908594 2.241704 18 H 6.180237 6.815369 6.294921 4.980572 4.878091 19 H 6.976119 7.329595 6.514607 5.130207 4.674009 20 H 6.226159 6.803536 6.226753 4.896803 4.737680 11 12 13 14 15 11 H 0.000000 12 O 2.555671 0.000000 13 H 3.494915 0.959659 0.000000 14 H 4.265072 2.680530 2.304319 0.000000 15 H 4.919559 4.543715 4.536295 2.452640 0.000000 16 H 5.419738 6.032895 6.306210 4.557717 2.265723 17 O 4.702067 6.532690 7.191712 6.314112 4.781357 18 H 7.090496 8.169764 8.539604 6.893471 4.598657 19 H 7.115254 8.663710 9.187946 7.841272 5.732579 20 H 6.989538 8.155399 8.557890 6.973820 4.728335 16 17 18 19 20 16 H 0.000000 17 O 3.134436 0.000000 18 H 2.485299 3.113627 0.000000 19 H 3.509690 2.505213 1.775109 0.000000 20 H 2.504928 3.084607 1.763786 1.774706 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.944179 0.490362 0.039164 2 6 0 -2.609017 -0.216384 -0.046705 3 7 0 -1.537829 0.630155 0.066503 4 6 0 -0.160254 0.326967 0.035380 5 6 0 0.729732 1.394984 -0.036279 6 6 0 2.096848 1.185270 -0.051972 7 6 0 2.598167 -0.108670 -0.002551 8 6 0 1.717442 -1.177083 0.066540 9 6 0 0.347789 -0.969856 0.087450 10 1 0 -0.326301 -1.806318 0.135979 11 1 0 2.117116 -2.179635 0.105270 12 8 0 3.932703 -0.385253 -0.018385 13 1 0 4.432620 0.431891 -0.075858 14 1 0 2.772327 2.029521 -0.105763 15 1 0 0.349102 2.407450 -0.081374 16 1 0 -1.759046 1.608173 0.143048 17 8 0 -2.516311 -1.419637 -0.146099 18 1 0 -4.042654 1.224017 -0.759323 19 1 0 -4.729906 -0.250578 -0.049206 20 1 0 -4.038757 1.009972 0.991423 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6422379 0.5490266 0.4791930 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.4427634777 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 3.50D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567371/Gau-6679.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000628 -0.000014 0.000261 Ang= 0.08 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.468026603 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297183 -0.002282234 0.000400683 2 6 0.000267246 0.007391658 0.000922994 3 7 -0.000910252 -0.001815572 0.000431723 4 6 0.000742514 -0.000273748 -0.000659483 5 6 -0.000659058 0.000343920 -0.000569671 6 6 -0.000652109 0.000163053 0.001009609 7 6 0.000757678 -0.000073155 -0.000006026 8 6 -0.000527040 -0.000051838 -0.001466576 9 6 0.000323721 -0.000365411 0.000457061 10 1 -0.001011681 0.000234030 -0.000507300 11 1 -0.000268992 0.000073857 0.000652609 12 8 -0.000517750 0.000144208 0.000399323 13 1 0.000640792 -0.000134230 -0.000217568 14 1 0.000549245 -0.000112618 0.000151731 15 1 0.000360296 -0.000104903 -0.000439346 16 1 0.000659588 -0.000442185 -0.000125383 17 8 0.000450280 -0.002590287 0.000582533 18 1 0.000402662 -0.000736983 -0.000780354 19 1 -0.000577623 -0.000133696 -0.000328488 20 1 0.000267665 0.000766133 0.000091928 ------------------------------------------------------------------- Cartesian Forces: Max 0.007391658 RMS 0.001197008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002214675 RMS 0.000646484 Search for a local minimum. Step number 4 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.85D-04 DEPred=-3.35D-04 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3540D-01 Trust test= 5.54D-01 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00515 0.01393 0.01749 0.01922 0.01966 Eigenvalues --- 0.02105 0.02116 0.02119 0.02122 0.02127 Eigenvalues --- 0.02128 0.02132 0.02137 0.02232 0.03949 Eigenvalues --- 0.07221 0.07425 0.10285 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16040 0.16145 Eigenvalues --- 0.16454 0.20930 0.22028 0.22947 0.23780 Eigenvalues --- 0.24580 0.25008 0.25387 0.30429 0.32086 Eigenvalues --- 0.32220 0.32509 0.33303 0.33339 0.33375 Eigenvalues --- 0.34082 0.38125 0.41803 0.42135 0.44241 Eigenvalues --- 0.44925 0.45699 0.46030 0.46595 0.47045 Eigenvalues --- 0.52714 0.53237 0.55005 1.01108 RFO step: Lambda=-2.31911167D-04 EMin= 5.14509261D-03 Quartic linear search produced a step of -0.32590. Iteration 1 RMS(Cart)= 0.01548344 RMS(Int)= 0.00015736 Iteration 2 RMS(Cart)= 0.00029892 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85937 0.00060 -0.00078 0.00242 0.00164 2.86101 R2 2.05757 0.00106 -0.00068 0.00205 0.00136 2.05893 R3 2.04769 0.00065 -0.00119 0.00278 0.00160 2.04928 R4 2.05775 0.00072 -0.00089 0.00207 0.00118 2.05893 R5 2.58892 -0.00082 -0.00041 0.00070 0.00028 2.58920 R6 2.28828 -0.00023 -0.00011 0.00044 0.00033 2.28861 R7 2.66619 -0.00122 0.00189 -0.00578 -0.00389 2.66230 R8 1.90039 0.00062 -0.00070 0.00188 0.00118 1.90157 R9 2.63064 -0.00034 0.00026 -0.00123 -0.00097 2.62967 R10 2.63383 0.00012 -0.00025 0.00113 0.00088 2.63471 R11 2.61386 0.00091 -0.00108 0.00325 0.00217 2.61603 R12 2.04580 0.00058 -0.00080 0.00196 0.00117 2.04696 R13 2.62396 -0.00024 -0.00011 -0.00039 -0.00050 2.62346 R14 2.04573 0.00058 -0.00047 0.00105 0.00058 2.04631 R15 2.61982 0.00082 -0.00108 0.00310 0.00202 2.62184 R16 2.57567 0.00021 -0.00045 0.00160 0.00115 2.57682 R17 2.61802 -0.00041 -0.00010 -0.00041 -0.00051 2.61751 R18 2.04086 0.00067 -0.00077 0.00188 0.00111 2.04197 R19 2.03215 0.00112 -0.00174 0.00459 0.00285 2.03500 R20 1.81349 0.00063 -0.00027 0.00071 0.00043 1.81393 A1 1.93147 0.00076 0.00094 0.00001 0.00095 1.93243 A2 1.89212 0.00012 -0.00020 -0.00031 -0.00050 1.89162 A3 1.92746 -0.00067 -0.00002 -0.00242 -0.00243 1.92503 A4 1.91277 -0.00032 -0.00023 0.00086 0.00063 1.91340 A5 1.88802 0.00001 -0.00052 0.00126 0.00075 1.88877 A6 1.91201 0.00009 0.00001 0.00061 0.00063 1.91263 A7 1.97864 0.00084 -0.00160 0.00499 0.00336 1.98200 A8 2.13689 0.00051 0.00085 -0.00110 -0.00028 2.13661 A9 2.16630 -0.00125 0.00103 -0.00273 -0.00173 2.16457 A10 2.25084 -0.00221 0.00254 -0.00681 -0.00427 2.24657 A11 2.02109 0.00142 -0.00079 0.00021 -0.00057 2.02052 A12 2.01026 0.00079 -0.00189 0.00674 0.00486 2.01512 A13 2.04935 0.00126 -0.00173 0.00589 0.00416 2.05351 A14 2.15919 -0.00179 0.00327 -0.01059 -0.00731 2.15188 A15 2.07457 0.00053 -0.00157 0.00474 0.00317 2.07774 A16 2.11315 -0.00044 0.00079 -0.00234 -0.00155 2.11160 A17 2.08849 0.00019 -0.00001 -0.00023 -0.00023 2.08826 A18 2.08154 0.00025 -0.00079 0.00257 0.00178 2.08332 A19 2.09177 0.00006 0.00050 -0.00182 -0.00132 2.09045 A20 2.09328 0.00000 -0.00031 0.00106 0.00076 2.09404 A21 2.09813 -0.00006 -0.00020 0.00075 0.00056 2.09869 A22 2.08354 -0.00003 -0.00093 0.00327 0.00234 2.08588 A23 2.14384 -0.00031 0.00020 -0.00024 -0.00005 2.14379 A24 2.05580 0.00033 0.00073 -0.00302 -0.00229 2.05351 A25 2.11010 -0.00001 0.00049 -0.00159 -0.00110 2.10900 A26 2.07385 -0.00023 0.00035 -0.00172 -0.00137 2.07248 A27 2.09923 0.00024 -0.00084 0.00330 0.00247 2.10170 A28 2.09322 -0.00012 0.00071 -0.00226 -0.00155 2.09167 A29 2.09085 -0.00021 0.00122 -0.00475 -0.00353 2.08732 A30 2.09908 0.00033 -0.00193 0.00700 0.00507 2.10415 A31 1.91555 -0.00049 0.00000 -0.00009 -0.00009 1.91546 D1 1.05316 -0.00113 -0.01649 -0.01894 -0.03544 1.01772 D2 -2.14208 0.00090 0.01167 0.00393 0.01561 -2.12647 D3 -3.13182 -0.00099 -0.01633 -0.01807 -0.03441 3.11695 D4 -0.04388 0.00104 0.01183 0.00480 0.01664 -0.02723 D5 -1.03698 -0.00120 -0.01645 -0.01896 -0.03542 -1.07239 D6 2.05097 0.00083 0.01172 0.00391 0.01564 2.06661 D7 3.13925 0.00111 0.01420 0.01452 0.02871 -3.11523 D8 -0.05325 0.00098 0.01095 0.01832 0.02925 -0.02400 D9 0.05235 -0.00102 -0.01452 -0.00885 -0.02335 0.02900 D10 -3.14015 -0.00115 -0.01777 -0.00506 -0.02280 3.12023 D11 2.97055 0.00017 -0.00561 0.01791 0.01229 2.98284 D12 -0.18415 0.00019 -0.00709 0.02164 0.01455 -0.16960 D13 -0.12040 0.00028 -0.00241 0.01429 0.01188 -0.10852 D14 3.00809 0.00030 -0.00389 0.01803 0.01414 3.02223 D15 3.12565 -0.00001 -0.00063 0.00061 -0.00002 3.12563 D16 -0.01679 -0.00002 -0.00069 0.00045 -0.00023 -0.01702 D17 -0.00350 -0.00001 0.00072 -0.00282 -0.00210 -0.00559 D18 3.13725 -0.00002 0.00067 -0.00298 -0.00231 3.13494 D19 -3.12905 -0.00001 0.00079 -0.00113 -0.00035 -3.12940 D20 0.02087 -0.00005 0.00051 0.00068 0.00119 0.02206 D21 -0.00074 0.00001 -0.00071 0.00266 0.00195 0.00121 D22 -3.13401 -0.00003 -0.00099 0.00448 0.00348 -3.13052 D23 0.00573 -0.00001 -0.00003 0.00054 0.00051 0.00623 D24 -3.13913 -0.00001 -0.00034 0.00096 0.00063 -3.13850 D25 -3.13503 0.00000 0.00002 0.00070 0.00072 -3.13431 D26 0.00330 0.00000 -0.00028 0.00112 0.00084 0.00414 D27 -0.00365 0.00003 -0.00066 0.00188 0.00122 -0.00244 D28 3.13830 0.00002 -0.00041 0.00111 0.00070 3.13900 D29 3.14121 0.00002 -0.00036 0.00145 0.00110 -3.14088 D30 -0.00002 0.00001 -0.00011 0.00068 0.00058 0.00056 D31 -0.00055 -0.00003 0.00067 -0.00203 -0.00136 -0.00191 D32 -3.14087 0.00000 0.00042 -0.00157 -0.00114 3.14117 D33 3.14070 -0.00002 0.00043 -0.00130 -0.00087 3.13983 D34 0.00038 0.00001 0.00018 -0.00084 -0.00065 -0.00028 D35 -0.00962 0.00000 -0.00018 0.00061 0.00042 -0.00920 D36 3.13233 -0.00001 0.00007 -0.00015 -0.00009 3.13224 D37 0.00276 0.00001 0.00002 -0.00026 -0.00024 0.00251 D38 3.13598 0.00004 0.00032 -0.00215 -0.00183 3.13415 D39 -3.14013 -0.00002 0.00027 -0.00073 -0.00046 -3.14059 D40 -0.00690 0.00002 0.00057 -0.00262 -0.00205 -0.00896 Item Value Threshold Converged? Maximum Force 0.002215 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.058450 0.001800 NO RMS Displacement 0.015529 0.001200 NO Predicted change in Energy=-1.741679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013989 0.005079 0.020062 2 6 0 -0.013875 0.031425 1.533559 3 7 0 1.230765 -0.008723 2.105012 4 6 0 1.572782 -0.028589 3.471550 5 6 0 2.904094 -0.264407 3.800853 6 6 0 3.319669 -0.280070 5.121256 7 6 0 2.397747 -0.065237 6.136742 8 6 0 1.068110 0.166049 5.815034 9 6 0 0.650449 0.187383 4.494550 10 1 0 -0.383949 0.360537 4.250207 11 1 0 0.361026 0.331349 6.615240 12 8 0 2.737873 -0.070130 7.457227 13 1 0 3.676610 -0.247921 7.549686 14 1 0 4.360286 -0.462385 5.358879 15 1 0 3.627758 -0.439568 3.014111 16 1 0 2.004321 -0.072044 1.464564 17 8 0 -1.047066 0.085810 2.163063 18 1 0 0.521316 -0.889133 -0.340636 19 1 0 -1.008526 0.014490 -0.341010 20 1 0 0.544752 0.875920 -0.363374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513983 0.000000 3 N 2.414073 1.370146 0.000000 4 C 3.787313 2.505373 1.408828 0.000000 5 C 4.766520 3.707112 2.396097 1.391561 0.000000 6 C 6.085311 4.907252 3.678978 2.415862 1.384346 7 C 6.565137 5.197553 4.197605 2.790190 2.398423 8 C 5.892265 4.418127 3.717697 2.405098 2.759176 9 C 4.523202 3.038605 2.466803 1.394228 2.400884 10 H 4.263664 2.761421 2.710262 2.141617 3.376936 11 H 6.612357 5.104311 4.605894 3.388317 3.839647 12 O 7.920646 6.532403 5.560698 4.152684 3.665303 13 H 8.376995 7.063392 5.973596 4.594061 3.827637 14 H 6.900130 5.831828 4.537330 3.394167 2.141760 15 H 4.713954 3.959212 2.599551 2.145013 1.083205 16 H 2.460479 2.022024 1.006266 2.053317 2.510944 17 O 2.392657 1.211081 2.280531 2.930670 4.291465 18 H 1.089541 2.155566 2.694370 4.047082 4.818697 19 H 1.084434 2.122174 3.316321 4.604413 5.704507 20 H 1.089540 2.150254 2.710376 4.072054 4.920125 6 7 8 9 10 6 C 0.000000 7 C 1.388274 0.000000 8 C 2.397888 1.387416 0.000000 9 C 2.781369 2.411154 1.385127 0.000000 10 H 3.858224 3.387939 2.143592 1.076877 0.000000 11 H 3.370369 2.129430 1.080565 2.145185 2.479763 12 O 2.416469 1.363595 2.353866 3.633333 4.496246 13 H 2.454733 1.914491 3.159851 4.322152 5.267345 14 H 1.082861 2.148106 3.382519 3.864215 4.941065 15 H 2.135514 3.376962 3.842361 3.383657 4.273394 16 H 3.891634 4.688718 4.456431 3.328827 3.694695 17 O 5.287074 5.261148 4.221055 2.885776 2.207117 18 H 6.167171 6.793837 6.269344 4.955258 4.843245 19 H 6.975413 7.319175 6.498636 5.115147 4.646409 20 H 6.254411 6.824286 6.241038 4.907615 4.734262 11 12 13 14 15 11 H 0.000000 12 O 2.553337 0.000000 13 H 3.493113 0.959889 0.000000 14 H 4.266444 2.681260 2.305004 0.000000 15 H 4.922802 4.546390 4.539885 2.456635 0.000000 16 H 5.421495 6.037394 6.313177 4.568220 2.274141 17 O 4.675991 6.509858 7.172182 6.305015 4.780615 18 H 7.063957 8.148040 8.521984 6.885076 4.594172 19 H 7.096865 8.651888 9.180547 7.844762 5.740917 20 H 7.002241 8.177200 8.584176 7.006679 4.758450 16 17 18 19 20 16 H 0.000000 17 O 3.134292 0.000000 18 H 2.475011 3.111085 0.000000 19 H 3.513521 2.505385 1.776781 0.000000 20 H 2.523952 3.088858 1.765355 1.776298 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.944858 0.481472 0.018660 2 6 0 -2.602904 -0.218030 -0.026036 3 7 0 -1.536396 0.636235 0.074426 4 6 0 -0.160405 0.335840 0.039682 5 6 0 0.731781 1.401393 -0.031334 6 6 0 2.099140 1.186009 -0.050088 7 6 0 2.593494 -0.110481 -0.004999 8 6 0 1.708943 -1.177290 0.061415 9 6 0 0.340471 -0.964504 0.085512 10 1 0 -0.342227 -1.796123 0.130207 11 1 0 2.107209 -2.181201 0.095576 12 8 0 3.927122 -0.394205 -0.023129 13 1 0 4.431354 0.420706 -0.078408 14 1 0 2.778772 2.027387 -0.102730 15 1 0 0.353145 2.415385 -0.073649 16 1 0 -1.764065 1.614007 0.142999 17 8 0 -2.500453 -1.419611 -0.137503 18 1 0 -4.024228 1.214769 -0.783260 19 1 0 -4.723529 -0.265134 -0.092017 20 1 0 -4.068987 1.000623 0.968487 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6364188 0.5507794 0.4803603 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.7242795916 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 3.50D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567371/Gau-6679.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 0.000148 0.000047 Ang= 0.02 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.468181883 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001246 0.000124517 0.000728597 2 6 -0.000125899 -0.000183659 0.000827321 3 7 -0.000874817 -0.000271999 -0.001966344 4 6 0.000252909 0.000053300 0.000232275 5 6 -0.000240016 0.000336491 -0.000236114 6 6 -0.000953551 0.000123985 0.000314435 7 6 0.000243596 0.000033458 0.000570815 8 6 0.000008365 -0.000096553 -0.001291768 9 6 0.000009352 -0.000302932 0.000882739 10 1 0.000228629 0.000226340 0.000382532 11 1 -0.000082784 0.000003860 0.000265171 12 8 -0.000247064 0.000076918 0.000134260 13 1 0.000416409 -0.000094283 -0.000243757 14 1 0.000301905 -0.000089237 0.000085257 15 1 0.000163742 0.000047568 -0.000054281 16 1 0.000411386 -0.000177469 0.000388531 17 8 0.000266891 0.000103723 -0.000353093 18 1 0.000147535 -0.000326367 -0.000195994 19 1 0.000009217 0.000001874 -0.000119247 20 1 0.000062949 0.000410465 -0.000351335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966344 RMS 0.000449440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001103871 RMS 0.000305068 Search for a local minimum. Step number 5 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.55D-04 DEPred=-1.74D-04 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 9.06D-02 DXNew= 8.4853D-01 2.7195D-01 Trust test= 8.92D-01 RLast= 9.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00504 0.01287 0.01747 0.01935 0.01996 Eigenvalues --- 0.02111 0.02116 0.02122 0.02126 0.02127 Eigenvalues --- 0.02132 0.02137 0.02171 0.02232 0.04114 Eigenvalues --- 0.07246 0.07446 0.12956 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.16052 0.16184 Eigenvalues --- 0.16436 0.21654 0.22037 0.22955 0.24026 Eigenvalues --- 0.24651 0.25000 0.25609 0.30410 0.32164 Eigenvalues --- 0.32222 0.32416 0.33295 0.33324 0.33352 Eigenvalues --- 0.34033 0.38266 0.41818 0.41893 0.43740 Eigenvalues --- 0.44495 0.45847 0.46047 0.46803 0.50635 Eigenvalues --- 0.52799 0.53083 0.56460 1.01180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.54256937D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90438 0.09562 Iteration 1 RMS(Cart)= 0.00390777 RMS(Int)= 0.00001009 Iteration 2 RMS(Cart)= 0.00001611 RMS(Int)= 0.00000700 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86101 -0.00006 -0.00016 0.00014 -0.00002 2.86099 R2 2.05893 0.00040 -0.00013 0.00153 0.00140 2.06033 R3 2.04928 0.00003 -0.00015 0.00054 0.00039 2.04967 R4 2.05893 0.00048 -0.00011 0.00167 0.00155 2.06049 R5 2.58920 -0.00056 -0.00003 -0.00115 -0.00118 2.58802 R6 2.28861 -0.00041 -0.00003 -0.00043 -0.00046 2.28815 R7 2.66230 0.00103 0.00037 0.00151 0.00188 2.66418 R8 1.90157 0.00008 -0.00011 0.00039 0.00027 1.90184 R9 2.62967 -0.00023 0.00009 -0.00028 -0.00019 2.62948 R10 2.63471 0.00063 -0.00008 0.00088 0.00079 2.63550 R11 2.61603 0.00020 -0.00021 0.00055 0.00034 2.61638 R12 2.04696 0.00014 -0.00011 0.00069 0.00058 2.04754 R13 2.62346 -0.00051 0.00005 -0.00074 -0.00069 2.62277 R14 2.04631 0.00032 -0.00006 0.00114 0.00109 2.04740 R15 2.62184 -0.00002 -0.00019 0.00016 -0.00003 2.62181 R16 2.57682 -0.00006 -0.00011 -0.00019 -0.00030 2.57653 R17 2.61751 -0.00045 0.00005 -0.00072 -0.00067 2.61684 R18 2.04197 0.00025 -0.00011 0.00101 0.00090 2.04288 R19 2.03500 -0.00027 -0.00027 0.00006 -0.00021 2.03479 R20 1.81393 0.00040 -0.00004 0.00082 0.00078 1.81470 A1 1.93243 0.00005 -0.00009 0.00062 0.00053 1.93296 A2 1.89162 0.00008 0.00005 0.00049 0.00054 1.89216 A3 1.92503 0.00025 0.00023 0.00122 0.00146 1.92648 A4 1.91340 -0.00011 -0.00006 -0.00102 -0.00108 1.91232 A5 1.88877 -0.00007 -0.00007 0.00013 0.00006 1.88883 A6 1.91263 -0.00021 -0.00006 -0.00149 -0.00155 1.91108 A7 1.98200 -0.00046 -0.00032 -0.00077 -0.00106 1.98094 A8 2.13661 0.00004 0.00003 0.00052 0.00059 2.13720 A9 2.16457 0.00042 0.00017 0.00026 0.00046 2.16503 A10 2.24657 0.00039 0.00041 -0.00085 -0.00044 2.24613 A11 2.02052 0.00035 0.00005 0.00395 0.00400 2.02452 A12 2.01512 -0.00073 -0.00046 -0.00302 -0.00349 2.01163 A13 2.05351 -0.00057 -0.00040 -0.00107 -0.00147 2.05204 A14 2.15188 0.00110 0.00070 0.00240 0.00310 2.15498 A15 2.07774 -0.00054 -0.00030 -0.00134 -0.00164 2.07610 A16 2.11160 0.00009 0.00015 0.00003 0.00018 2.11179 A17 2.08826 0.00003 0.00002 0.00046 0.00048 2.08874 A18 2.08332 -0.00013 -0.00017 -0.00049 -0.00066 2.08266 A19 2.09045 0.00041 0.00013 0.00152 0.00165 2.09210 A20 2.09404 -0.00019 -0.00007 -0.00065 -0.00072 2.09332 A21 2.09869 -0.00022 -0.00005 -0.00087 -0.00092 2.09777 A22 2.08588 -0.00044 -0.00022 -0.00186 -0.00208 2.08380 A23 2.14379 -0.00027 0.00000 -0.00106 -0.00105 2.14274 A24 2.05351 0.00072 0.00022 0.00291 0.00313 2.05665 A25 2.10900 0.00030 0.00011 0.00098 0.00109 2.11009 A26 2.07248 -0.00027 0.00013 -0.00100 -0.00087 2.07161 A27 2.10170 -0.00003 -0.00024 0.00002 -0.00021 2.10149 A28 2.09167 0.00018 0.00015 0.00067 0.00082 2.09249 A29 2.08732 0.00026 0.00034 0.00153 0.00186 2.08919 A30 2.10415 -0.00044 -0.00048 -0.00217 -0.00266 2.10149 A31 1.91546 -0.00051 0.00001 -0.00299 -0.00298 1.91248 D1 1.01772 0.00007 0.00339 -0.00789 -0.00450 1.01322 D2 -2.12647 -0.00004 -0.00149 -0.00535 -0.00684 -2.13331 D3 3.11695 0.00001 0.00329 -0.00845 -0.00516 3.11179 D4 -0.02723 -0.00009 -0.00159 -0.00591 -0.00750 -0.03474 D5 -1.07239 -0.00004 0.00339 -0.00924 -0.00586 -1.07825 D6 2.06661 -0.00015 -0.00150 -0.00670 -0.00820 2.05841 D7 -3.11523 -0.00014 -0.00274 -0.00197 -0.00471 -3.11994 D8 -0.02400 -0.00010 -0.00280 -0.00011 -0.00291 -0.02691 D9 0.02900 -0.00003 0.00223 -0.00456 -0.00233 0.02667 D10 3.12023 0.00001 0.00218 -0.00270 -0.00052 3.11971 D11 2.98284 0.00017 -0.00118 0.00877 0.00759 2.99043 D12 -0.16960 0.00014 -0.00139 0.00796 0.00656 -0.16303 D13 -0.10852 0.00010 -0.00114 0.00675 0.00561 -0.10290 D14 3.02223 0.00007 -0.00135 0.00594 0.00459 3.02682 D15 3.12563 0.00006 0.00000 0.00192 0.00192 3.12755 D16 -0.01702 0.00003 0.00002 0.00102 0.00104 -0.01598 D17 -0.00559 0.00008 0.00020 0.00267 0.00287 -0.00272 D18 3.13494 0.00005 0.00022 0.00177 0.00199 3.13693 D19 -3.12940 -0.00002 0.00003 -0.00104 -0.00100 -3.13040 D20 0.02206 -0.00011 -0.00011 -0.00422 -0.00433 0.01772 D21 0.00121 -0.00005 -0.00019 -0.00185 -0.00204 -0.00083 D22 -3.13052 -0.00014 -0.00033 -0.00503 -0.00537 -3.13589 D23 0.00623 -0.00006 -0.00005 -0.00199 -0.00204 0.00420 D24 -3.13850 -0.00004 -0.00006 -0.00154 -0.00160 -3.14011 D25 -3.13431 -0.00003 -0.00007 -0.00109 -0.00116 -3.13547 D26 0.00414 -0.00002 -0.00008 -0.00065 -0.00073 0.00342 D27 -0.00244 0.00001 -0.00012 0.00048 0.00037 -0.00207 D28 3.13900 0.00002 -0.00007 0.00089 0.00083 3.13983 D29 -3.14088 0.00000 -0.00010 0.00004 -0.00007 -3.14094 D30 0.00056 0.00001 -0.00006 0.00045 0.00039 0.00095 D31 -0.00191 0.00001 0.00013 0.00030 0.00043 -0.00148 D32 3.14117 0.00003 0.00011 0.00098 0.00109 -3.14093 D33 3.13983 0.00000 0.00008 -0.00009 0.00000 3.13983 D34 -0.00028 0.00002 0.00006 0.00059 0.00065 0.00038 D35 -0.00920 -0.00001 -0.00004 -0.00033 -0.00037 -0.00957 D36 3.13224 0.00000 0.00001 0.00007 0.00008 3.13232 D37 0.00251 0.00001 0.00002 0.00040 0.00042 0.00293 D38 3.13415 0.00010 0.00018 0.00363 0.00380 3.13795 D39 -3.14059 -0.00001 0.00004 -0.00029 -0.00025 -3.14084 D40 -0.00896 0.00008 0.00020 0.00294 0.00313 -0.00582 Item Value Threshold Converged? Maximum Force 0.001104 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.017640 0.001800 NO RMS Displacement 0.003914 0.001200 NO Predicted change in Energy=-1.714620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015748 0.006288 0.018707 2 6 0 -0.014651 0.031249 1.532167 3 7 0 1.228898 -0.013531 2.104155 4 6 0 1.569736 -0.030726 3.472050 5 6 0 2.901562 -0.263376 3.801100 6 6 0 3.317537 -0.278923 5.121569 7 6 0 2.397650 -0.065011 6.138596 8 6 0 1.067864 0.165045 5.816687 9 6 0 0.648942 0.185481 4.496958 10 1 0 -0.385720 0.361455 4.256268 11 1 0 0.361112 0.330904 6.617716 12 8 0 2.741748 -0.069581 7.457891 13 1 0 3.681523 -0.246954 7.544704 14 1 0 4.359110 -0.460417 5.358252 15 1 0 3.626052 -0.437087 3.014375 16 1 0 2.005205 -0.081379 1.467282 17 8 0 -1.048058 0.090750 2.160383 18 1 0 0.525043 -0.887405 -0.342737 19 1 0 -1.006186 0.014056 -0.344660 20 1 0 0.545015 0.878999 -0.364885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513971 0.000000 3 N 2.412721 1.369521 0.000000 4 C 3.787061 2.505448 1.409824 0.000000 5 C 4.765201 3.706637 2.395798 1.391459 0.000000 6 C 6.084600 4.907493 3.679352 2.416055 1.384527 7 C 6.567464 5.200735 4.200636 2.792326 2.399408 8 C 5.894805 4.421182 3.720311 2.405727 2.758365 9 C 4.526343 3.042060 2.470113 1.394648 2.399997 10 H 4.271328 2.769017 2.716467 2.143038 3.376953 11 H 6.616009 5.108209 4.609113 3.389213 3.839320 12 O 7.923276 6.536215 5.563663 4.154762 3.665408 13 H 8.375122 7.063264 5.972389 4.592702 3.824026 14 H 6.898793 5.831847 4.537298 3.394554 2.141960 15 H 4.712208 3.958661 2.598893 2.145467 1.083512 16 H 2.462518 2.024034 1.006412 2.052144 2.506649 17 O 2.392822 1.210837 2.280036 2.930541 4.291486 18 H 1.090280 2.156492 2.691904 4.046960 4.817535 19 H 1.084640 2.122715 3.315578 4.604852 5.703928 20 H 1.090362 2.151909 2.713018 4.074276 4.920749 6 7 8 9 10 6 C 0.000000 7 C 1.387910 0.000000 8 C 2.396106 1.387401 0.000000 9 C 2.779785 2.411576 1.384774 0.000000 10 H 3.856545 3.387060 2.141586 1.076766 0.000000 11 H 3.369094 2.129270 1.081044 2.145136 2.476919 12 O 2.415317 1.363438 2.355947 3.634834 4.496358 13 H 2.450529 1.912740 3.160221 4.321146 5.265590 14 H 1.083436 2.147698 3.381370 3.863205 4.939964 15 H 2.135524 3.377597 3.841853 3.383611 4.274842 16 H 3.887808 4.687799 4.456081 3.330105 3.700144 17 O 5.288071 5.265295 4.225068 2.889353 2.214657 18 H 6.166596 6.796372 6.272225 4.958738 4.851803 19 H 6.975677 7.322906 6.502821 5.119580 4.655556 20 H 6.255305 6.827787 6.244593 4.912157 4.742275 11 12 13 14 15 11 H 0.000000 12 O 2.556113 0.000000 13 H 3.495477 0.960299 0.000000 14 H 4.265727 2.679010 2.298970 0.000000 15 H 4.922774 4.545534 4.534656 2.455947 0.000000 16 H 5.422176 6.035730 6.306546 4.563352 2.268738 17 O 4.680945 6.515514 7.174530 6.306156 4.780712 18 H 7.068172 8.150608 8.519699 6.883579 4.592303 19 H 7.102435 8.656432 9.180676 7.844407 5.739710 20 H 7.006493 8.180542 8.582952 7.006829 4.758600 16 17 18 19 20 16 H 0.000000 17 O 3.135671 0.000000 18 H 2.473202 3.114008 0.000000 19 H 3.515781 2.506567 1.776879 0.000000 20 H 2.532058 3.088074 1.766655 1.776164 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.945192 0.483461 0.020277 2 6 0 -2.604301 -0.217917 -0.026520 3 7 0 -1.537796 0.635823 0.069830 4 6 0 -0.161137 0.333566 0.037393 5 6 0 0.730891 1.399377 -0.029630 6 6 0 2.098506 1.184445 -0.048282 7 6 0 2.595285 -0.110781 -0.004749 8 6 0 1.710610 -1.177590 0.059661 9 6 0 0.342248 -0.966277 0.082726 10 1 0 -0.337276 -1.800238 0.129411 11 1 0 2.109843 -2.181636 0.093726 12 8 0 3.929637 -0.390366 -0.022086 13 1 0 4.429194 0.427994 -0.075979 14 1 0 2.777628 2.027071 -0.099331 15 1 0 0.352515 2.413882 -0.069737 16 1 0 -1.761048 1.615009 0.134777 17 8 0 -2.503079 -1.419746 -0.133701 18 1 0 -4.024385 1.219294 -0.780341 19 1 0 -4.725548 -0.261383 -0.092399 20 1 0 -4.070270 1.000441 0.972105 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6396296 0.5502897 0.4800062 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.6339611889 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 3.50D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567371/Gau-6679.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 -0.000008 -0.000061 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -515.468204136 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053086 -0.000048623 0.000071121 2 6 0.000102763 0.000157670 0.000124284 3 7 -0.000255589 -0.000279535 -0.000457866 4 6 0.000171954 0.000165206 0.000036638 5 6 -0.000063470 0.000097591 -0.000103518 6 6 -0.000161569 0.000033355 0.000077054 7 6 0.000163330 -0.000022881 0.000070354 8 6 -0.000123017 0.000023641 -0.000316285 9 6 -0.000097069 -0.000155822 0.000304503 10 1 0.000131180 0.000019264 0.000090837 11 1 0.000037537 -0.000021595 -0.000013857 12 8 -0.000003744 -0.000005506 0.000028531 13 1 0.000012373 -0.000001625 -0.000031414 14 1 0.000001313 0.000000141 -0.000038789 15 1 0.000006509 0.000049634 0.000079236 16 1 0.000005159 -0.000120013 0.000149223 17 8 0.000056334 0.000049926 -0.000049438 18 1 -0.000007270 0.000090235 -0.000024472 19 1 0.000075885 -0.000010645 -0.000008556 20 1 -0.000105695 -0.000020419 0.000012417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457866 RMS 0.000123533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221428 RMS 0.000075325 Search for a local minimum. Step number 6 out of a maximum of 101 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= -2.23D-05 DEPred=-1.71D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 8.4853D-01 7.6738D-02 Trust test= 1.30D+00 RLast= 2.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00401 0.00981 0.01743 0.01937 0.01977 Eigenvalues --- 0.02106 0.02116 0.02121 0.02125 0.02127 Eigenvalues --- 0.02131 0.02137 0.02193 0.02232 0.04116 Eigenvalues --- 0.07239 0.07439 0.12378 0.15843 0.15998 Eigenvalues --- 0.16000 0.16000 0.16019 0.16153 0.16245 Eigenvalues --- 0.16613 0.21756 0.22029 0.22927 0.23951 Eigenvalues --- 0.24685 0.25200 0.25677 0.30427 0.32219 Eigenvalues --- 0.32373 0.32863 0.33311 0.33352 0.33484 Eigenvalues --- 0.35856 0.38294 0.41778 0.41953 0.43547 Eigenvalues --- 0.44752 0.45721 0.46099 0.47261 0.48944 Eigenvalues --- 0.52801 0.53406 0.56259 1.01152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.02118197D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45407 -0.42324 -0.03083 Iteration 1 RMS(Cart)= 0.00826737 RMS(Int)= 0.00004403 Iteration 2 RMS(Cart)= 0.00008481 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86099 -0.00004 0.00004 0.00004 0.00008 2.86107 R2 2.06033 -0.00007 0.00068 -0.00027 0.00041 2.06074 R3 2.04967 -0.00007 0.00023 -0.00007 0.00016 2.04983 R4 2.06049 -0.00007 0.00074 -0.00026 0.00048 2.06096 R5 2.58802 -0.00022 -0.00053 -0.00033 -0.00086 2.58717 R6 2.28815 -0.00007 -0.00020 0.00004 -0.00016 2.28799 R7 2.66418 0.00020 0.00073 -0.00014 0.00059 2.66477 R8 1.90184 -0.00008 0.00016 -0.00007 0.00009 1.90193 R9 2.62948 -0.00010 -0.00012 -0.00057 -0.00068 2.62879 R10 2.63550 0.00014 0.00039 0.00082 0.00120 2.63671 R11 2.61638 -0.00001 0.00022 0.00042 0.00064 2.61702 R12 2.04754 -0.00006 0.00030 -0.00013 0.00017 2.04771 R13 2.62277 -0.00014 -0.00033 -0.00061 -0.00094 2.62183 R14 2.04740 -0.00001 0.00051 -0.00007 0.00045 2.04784 R15 2.62181 0.00004 0.00005 0.00057 0.00062 2.62242 R16 2.57653 0.00000 -0.00010 0.00034 0.00024 2.57676 R17 2.61684 -0.00022 -0.00032 -0.00078 -0.00110 2.61574 R18 2.04288 -0.00004 0.00044 -0.00006 0.00038 2.04326 R19 2.03479 -0.00014 -0.00001 -0.00020 -0.00020 2.03459 R20 1.81470 0.00001 0.00037 0.00001 0.00038 1.81508 A1 1.93296 0.00008 0.00027 0.00078 0.00105 1.93401 A2 1.89216 0.00003 0.00023 0.00005 0.00028 1.89245 A3 1.92648 -0.00001 0.00059 -0.00065 -0.00006 1.92642 A4 1.91232 -0.00003 -0.00047 0.00021 -0.00026 1.91207 A5 1.88883 -0.00002 0.00005 0.00013 0.00017 1.88900 A6 1.91108 -0.00005 -0.00069 -0.00053 -0.00122 1.90986 A7 1.98094 -0.00006 -0.00038 0.00008 -0.00030 1.98064 A8 2.13720 0.00001 0.00026 -0.00049 -0.00025 2.13695 A9 2.16503 0.00005 0.00016 0.00040 0.00055 2.16558 A10 2.24613 0.00010 -0.00033 0.00091 0.00057 2.24670 A11 2.02452 0.00007 0.00180 -0.00030 0.00150 2.02601 A12 2.01163 -0.00017 -0.00143 -0.00041 -0.00185 2.00977 A13 2.05204 -0.00009 -0.00054 -0.00003 -0.00057 2.05147 A14 2.15498 0.00020 0.00118 -0.00005 0.00114 2.15612 A15 2.07610 -0.00010 -0.00065 0.00009 -0.00056 2.07554 A16 2.11179 0.00003 0.00003 -0.00002 0.00002 2.11180 A17 2.08874 0.00004 0.00021 0.00025 0.00046 2.08920 A18 2.08266 -0.00007 -0.00025 -0.00024 -0.00048 2.08217 A19 2.09210 0.00007 0.00071 -0.00003 0.00067 2.09277 A20 2.09332 -0.00007 -0.00031 -0.00032 -0.00063 2.09269 A21 2.09777 0.00000 -0.00040 0.00036 -0.00005 2.09772 A22 2.08380 -0.00010 -0.00087 0.00004 -0.00083 2.08297 A23 2.14274 0.00002 -0.00048 0.00030 -0.00018 2.14256 A24 2.05665 0.00008 0.00135 -0.00035 0.00100 2.05765 A25 2.11009 0.00007 0.00046 0.00012 0.00057 2.11066 A26 2.07161 -0.00005 -0.00044 -0.00069 -0.00112 2.07048 A27 2.10149 -0.00002 -0.00002 0.00057 0.00055 2.10204 A28 2.09249 0.00003 0.00032 -0.00020 0.00012 2.09261 A29 2.08919 0.00005 0.00074 -0.00045 0.00029 2.08948 A30 2.10149 -0.00008 -0.00105 0.00065 -0.00040 2.10109 A31 1.91248 -0.00005 -0.00135 -0.00019 -0.00155 1.91094 D1 1.01322 -0.00003 -0.00314 -0.01189 -0.01502 0.99819 D2 -2.13331 -0.00005 -0.00263 -0.01322 -0.01584 -2.14915 D3 3.11179 -0.00001 -0.00341 -0.01112 -0.01452 3.09727 D4 -0.03474 -0.00002 -0.00289 -0.01245 -0.01534 -0.05008 D5 -1.07825 -0.00005 -0.00375 -0.01212 -0.01588 -1.09413 D6 2.05841 -0.00007 -0.00324 -0.01345 -0.01669 2.04172 D7 -3.11994 -0.00006 -0.00125 -0.00437 -0.00563 -3.12557 D8 -0.02691 -0.00001 -0.00042 0.00084 0.00042 -0.02648 D9 0.02667 -0.00004 -0.00178 -0.00301 -0.00479 0.02188 D10 3.11971 0.00001 -0.00094 0.00220 0.00126 3.12097 D11 2.99043 0.00016 0.00383 0.01817 0.02199 3.01243 D12 -0.16303 0.00017 0.00343 0.01963 0.02305 -0.13998 D13 -0.10290 0.00010 0.00292 0.01300 0.01591 -0.08699 D14 3.02682 0.00011 0.00252 0.01445 0.01697 3.04379 D15 3.12755 0.00002 0.00087 0.00151 0.00239 3.12994 D16 -0.01598 0.00003 0.00047 0.00212 0.00259 -0.01339 D17 -0.00272 0.00001 0.00124 0.00013 0.00137 -0.00136 D18 3.13693 0.00002 0.00083 0.00074 0.00157 3.13850 D19 -3.13040 -0.00002 -0.00047 -0.00140 -0.00187 -3.13227 D20 0.01772 -0.00003 -0.00193 -0.00186 -0.00380 0.01393 D21 -0.00083 -0.00001 -0.00087 0.00007 -0.00079 -0.00163 D22 -3.13589 -0.00002 -0.00233 -0.00039 -0.00272 -3.13862 D23 0.00420 0.00000 -0.00091 -0.00009 -0.00100 0.00319 D24 -3.14011 0.00000 -0.00071 -0.00007 -0.00078 -3.14088 D25 -3.13547 -0.00001 -0.00051 -0.00070 -0.00121 -3.13667 D26 0.00342 -0.00001 -0.00030 -0.00067 -0.00098 0.00244 D27 -0.00207 -0.00001 0.00020 -0.00014 0.00006 -0.00201 D28 3.13983 0.00000 0.00040 -0.00016 0.00023 3.14006 D29 -3.14094 0.00000 0.00000 -0.00017 -0.00017 -3.14111 D30 0.00095 0.00000 0.00020 -0.00019 0.00001 0.00096 D31 -0.00148 0.00001 0.00015 0.00034 0.00050 -0.00098 D32 -3.14093 0.00000 0.00046 -0.00007 0.00038 -3.14054 D33 3.13983 0.00001 -0.00003 0.00036 0.00033 3.14016 D34 0.00038 0.00000 0.00028 -0.00006 0.00022 0.00060 D35 -0.00957 0.00000 -0.00015 0.00006 -0.00010 -0.00966 D36 3.13232 0.00000 0.00003 0.00004 0.00008 3.13240 D37 0.00293 0.00000 0.00018 -0.00031 -0.00013 0.00281 D38 3.13795 0.00001 0.00167 0.00015 0.00182 3.13977 D39 -3.14084 0.00000 -0.00013 0.00011 -0.00001 -3.14085 D40 -0.00582 0.00002 0.00136 0.00057 0.00193 -0.00389 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.047355 0.001800 NO RMS Displacement 0.008273 0.001200 NO Predicted change in Energy=-8.967162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016651 0.008513 0.018089 2 6 0 -0.014637 0.038270 1.531488 3 7 0 1.227390 -0.023398 2.104126 4 6 0 1.568376 -0.035632 3.472360 5 6 0 2.900973 -0.261995 3.801144 6 6 0 3.317371 -0.275328 5.121859 7 6 0 2.397923 -0.064415 6.139233 8 6 0 1.066961 0.160565 5.817195 9 6 0 0.647215 0.178213 4.498300 10 1 0 -0.387933 0.351936 4.258546 11 1 0 0.360473 0.324542 6.619117 12 8 0 2.743485 -0.066977 7.458280 13 1 0 3.684316 -0.240951 7.542719 14 1 0 4.360055 -0.452770 5.357801 15 1 0 3.626578 -0.432416 3.014602 16 1 0 2.003954 -0.104272 1.469013 17 8 0 -1.047595 0.115809 2.158307 18 1 0 0.526177 -0.886114 -0.341371 19 1 0 -1.005038 0.015526 -0.346226 20 1 0 0.545434 0.880729 -0.368007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514014 0.000000 3 N 2.412148 1.369069 0.000000 4 C 3.787055 2.505668 1.410136 0.000000 5 C 4.764870 3.707058 2.395344 1.391098 0.000000 6 C 6.084717 4.908298 3.679429 2.416048 1.384865 7 C 6.568423 5.202145 4.201656 2.793061 2.399741 8 C 5.895413 4.421775 3.721083 2.405860 2.758009 9 C 4.527549 3.042960 2.471703 1.395285 2.399840 10 H 4.273535 2.770304 2.718762 2.143698 3.376837 11 H 6.617527 5.109465 4.610613 3.389814 3.839158 12 O 7.924504 6.537980 5.564837 4.155650 3.665717 13 H 8.374608 7.063648 5.971776 4.592079 3.822755 14 H 6.898584 5.832643 4.536998 3.394461 2.142078 15 H 4.712226 3.959750 2.598531 2.145501 1.083603 16 H 2.463184 2.024581 1.006459 2.051301 2.503668 17 O 2.392627 1.210751 2.279885 2.931377 4.293348 18 H 1.090498 2.157444 2.686343 4.044013 4.815559 19 H 1.084723 2.123022 3.315039 4.605070 5.703913 20 H 1.090616 2.152091 2.719182 4.078546 4.923027 6 7 8 9 10 6 C 0.000000 7 C 1.387415 0.000000 8 C 2.395379 1.387726 0.000000 9 C 2.779255 2.411744 1.384190 0.000000 10 H 3.855911 3.386935 2.140730 1.076658 0.000000 11 H 3.368216 2.129033 1.081247 2.145110 2.476521 12 O 2.414875 1.363563 2.357047 3.635375 4.496617 13 H 2.448754 1.912000 3.160569 4.320668 5.265028 14 H 1.083671 2.147421 3.381078 3.862909 4.939565 15 H 2.135607 3.377623 3.841587 3.383908 4.275383 16 H 3.885564 4.686977 4.455870 3.331233 3.702801 17 O 5.290421 5.268002 4.226205 2.889955 2.214026 18 H 6.165282 6.795355 6.270241 4.956799 4.850526 19 H 6.976229 7.324460 6.503997 5.121117 4.658102 20 H 6.257693 6.831485 6.248787 4.917807 4.749293 11 12 13 14 15 11 H 0.000000 12 O 2.556605 0.000000 13 H 3.495820 0.960499 0.000000 14 H 4.265183 2.678460 2.296815 0.000000 15 H 4.922698 4.545292 4.532531 2.455399 0.000000 16 H 5.422959 6.034867 6.303349 4.560190 2.264825 17 O 4.682419 6.518851 7.177057 6.308940 4.783480 18 H 7.066933 8.149970 8.517568 6.882367 4.591392 19 H 7.104655 8.658438 9.181028 7.844709 5.740007 20 H 7.011666 8.184152 8.584307 7.008169 4.760235 16 17 18 19 20 16 H 0.000000 17 O 3.136162 0.000000 18 H 2.464263 3.119135 0.000000 19 H 3.516174 2.506902 1.776963 0.000000 20 H 2.544042 3.083036 1.767148 1.775673 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.945218 0.484979 0.019165 2 6 0 -2.604924 -0.217878 -0.023772 3 7 0 -1.538143 0.636238 0.058764 4 6 0 -0.161227 0.333174 0.031562 5 6 0 0.730959 1.398957 -0.025565 6 6 0 2.098926 1.183859 -0.041434 7 6 0 2.596082 -0.110878 -0.003861 8 6 0 1.710691 -1.178008 0.051816 9 6 0 0.342774 -0.967293 0.071418 10 1 0 -0.336220 -1.801816 0.112998 11 1 0 2.110731 -2.182085 0.081675 12 8 0 3.930802 -0.389460 -0.018654 13 1 0 4.428776 0.430483 -0.066351 14 1 0 2.777939 2.027271 -0.085495 15 1 0 0.353330 2.414050 -0.059885 16 1 0 -1.759371 1.616572 0.113194 17 8 0 -2.505182 -1.420977 -0.116088 18 1 0 -4.021772 1.222402 -0.780542 19 1 0 -4.726297 -0.258723 -0.096796 20 1 0 -4.073457 1.000196 0.971818 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6413091 0.5501083 0.4797549 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.5980512329 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 3.50D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567371/Gau-6679.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000005 0.000035 Ang= -0.01 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.468219254 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054992 -0.000116740 -0.000173351 2 6 0.000073664 0.000169508 -0.000291087 3 7 0.000113734 -0.000260724 0.000187173 4 6 -0.000215613 0.000261299 0.000083751 5 6 0.000158122 0.000003393 0.000125362 6 6 0.000252797 -0.000059165 -0.000239651 7 6 -0.000115812 0.000013112 0.000047220 8 6 0.000106205 0.000028100 0.000425505 9 6 -0.000009545 -0.000117983 -0.000331350 10 1 0.000058159 -0.000055686 0.000017899 11 1 0.000037384 -0.000020966 -0.000170464 12 8 0.000111192 -0.000041515 -0.000163763 13 1 -0.000173889 0.000040311 0.000076217 14 1 -0.000127023 0.000039267 -0.000075573 15 1 -0.000048869 0.000037797 0.000112772 16 1 -0.000155780 -0.000068579 0.000018669 17 8 -0.000041893 0.000070580 0.000120280 18 1 -0.000043765 0.000234691 0.000031492 19 1 0.000092117 -0.000013867 0.000058522 20 1 -0.000126178 -0.000142834 0.000140377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425505 RMS 0.000143438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248572 RMS 0.000085753 Search for a local minimum. Step number 7 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.51D-05 DEPred=-8.97D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 8.4853D-01 1.6828D-01 Trust test= 1.69D+00 RLast= 5.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00129 0.00783 0.01739 0.01936 0.01973 Eigenvalues --- 0.02110 0.02116 0.02121 0.02126 0.02128 Eigenvalues --- 0.02131 0.02137 0.02229 0.02235 0.04143 Eigenvalues --- 0.07263 0.07423 0.12132 0.15957 0.15999 Eigenvalues --- 0.16000 0.16002 0.16020 0.16211 0.16329 Eigenvalues --- 0.17520 0.21800 0.22039 0.23026 0.23942 Eigenvalues --- 0.24650 0.25486 0.25802 0.30442 0.32222 Eigenvalues --- 0.32400 0.32883 0.33315 0.33352 0.33711 Eigenvalues --- 0.35300 0.38397 0.41825 0.42314 0.44460 Eigenvalues --- 0.45496 0.46101 0.46620 0.47332 0.52391 Eigenvalues --- 0.52803 0.55332 0.64086 1.01781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.29061030D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.97186 -3.91919 0.91135 0.03598 Iteration 1 RMS(Cart)= 0.02935551 RMS(Int)= 0.00054956 Iteration 2 RMS(Cart)= 0.00104131 RMS(Int)= 0.00001560 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86107 -0.00005 0.00020 -0.00001 0.00019 2.86126 R2 2.06074 -0.00022 -0.00015 0.00013 -0.00002 2.06072 R3 2.04983 -0.00011 0.00004 -0.00007 -0.00004 2.04979 R4 2.06096 -0.00022 -0.00009 0.00044 0.00034 2.06131 R5 2.58717 0.00004 -0.00143 0.00016 -0.00128 2.58589 R6 2.28799 0.00010 -0.00006 0.00013 0.00008 2.28806 R7 2.66477 -0.00008 0.00011 0.00021 0.00032 2.66509 R8 1.90193 -0.00013 -0.00004 0.00006 0.00002 1.90195 R9 2.62879 0.00011 -0.00181 0.00067 -0.00114 2.62765 R10 2.63671 -0.00025 0.00280 -0.00084 0.00196 2.63867 R11 2.61702 -0.00020 0.00150 -0.00035 0.00115 2.61816 R12 2.04771 -0.00012 -0.00008 0.00007 0.00000 2.04771 R13 2.62183 0.00016 -0.00211 0.00052 -0.00160 2.62024 R14 2.04784 -0.00015 0.00027 -0.00010 0.00017 2.04802 R15 2.62242 -0.00010 0.00178 -0.00068 0.00110 2.62352 R16 2.57676 -0.00010 0.00094 -0.00056 0.00038 2.57714 R17 2.61574 0.00013 -0.00263 0.00107 -0.00156 2.61418 R18 2.04326 -0.00015 0.00024 -0.00006 0.00018 2.04344 R19 2.03459 -0.00007 -0.00051 0.00015 -0.00035 2.03424 R20 1.81508 -0.00017 0.00037 -0.00013 0.00024 1.81532 A1 1.93401 0.00009 0.00258 0.00163 0.00421 1.93821 A2 1.89245 -0.00002 0.00035 -0.00052 -0.00017 1.89227 A3 1.92642 -0.00012 -0.00148 -0.00129 -0.00277 1.92365 A4 1.91207 0.00001 0.00024 0.00060 0.00083 1.91290 A5 1.88900 -0.00001 0.00044 -0.00014 0.00030 1.88930 A6 1.90986 0.00003 -0.00217 -0.00029 -0.00246 1.90739 A7 1.98064 0.00007 -0.00002 -0.00010 -0.00011 1.98053 A8 2.13695 0.00006 -0.00129 0.00072 -0.00055 2.13640 A9 2.16558 -0.00012 0.00125 -0.00063 0.00064 2.16622 A10 2.24670 0.00003 0.00227 0.00059 0.00278 2.24948 A11 2.02601 -0.00009 0.00067 -0.00031 0.00028 2.02629 A12 2.00977 0.00006 -0.00238 -0.00003 -0.00249 2.00728 A13 2.05147 0.00003 -0.00045 -0.00046 -0.00091 2.05056 A14 2.15612 -0.00006 0.00070 0.00095 0.00164 2.15777 A15 2.07554 0.00003 -0.00021 -0.00048 -0.00069 2.07485 A16 2.11180 0.00005 -0.00006 0.00047 0.00041 2.11222 A17 2.08920 0.00002 0.00093 0.00005 0.00098 2.09019 A18 2.08217 -0.00006 -0.00087 -0.00052 -0.00139 2.08078 A19 2.09277 -0.00007 0.00049 -0.00011 0.00038 2.09316 A20 2.09269 -0.00001 -0.00121 -0.00007 -0.00128 2.09141 A21 2.09772 0.00008 0.00072 0.00018 0.00090 2.09862 A22 2.08297 0.00003 -0.00058 -0.00022 -0.00079 2.08218 A23 2.14256 0.00013 0.00048 0.00026 0.00074 2.14330 A24 2.05765 -0.00016 0.00010 -0.00004 0.00006 2.05771 A25 2.11066 -0.00002 0.00072 0.00019 0.00091 2.11157 A26 2.07048 0.00010 -0.00247 0.00084 -0.00162 2.06886 A27 2.10204 -0.00008 0.00175 -0.00103 0.00072 2.10276 A28 2.09261 -0.00001 -0.00036 0.00015 -0.00021 2.09240 A29 2.08948 0.00000 -0.00078 0.00057 -0.00022 2.08926 A30 2.10109 0.00001 0.00115 -0.00071 0.00044 2.10153 A31 1.91094 0.00017 -0.00177 0.00065 -0.00112 1.90982 D1 0.99819 -0.00006 -0.03911 -0.01688 -0.05599 0.94220 D2 -2.14915 -0.00008 -0.04116 -0.01779 -0.05895 -2.20810 D3 3.09727 0.00001 -0.03703 -0.01548 -0.05251 3.04475 D4 -0.05008 -0.00001 -0.03908 -0.01639 -0.05547 -0.10555 D5 -1.09413 -0.00003 -0.04036 -0.01692 -0.05728 -1.15140 D6 2.04172 -0.00005 -0.04241 -0.01783 -0.06024 1.98148 D7 -3.12557 -0.00005 -0.01329 -0.00644 -0.01974 3.13787 D8 -0.02648 0.00001 0.00296 0.00086 0.00383 -0.02266 D9 0.02188 -0.00003 -0.01119 -0.00552 -0.01672 0.00517 D10 3.12097 0.00003 0.00506 0.00179 0.00685 3.12782 D11 3.01243 0.00014 0.05773 0.01936 0.07708 3.08951 D12 -0.13998 0.00016 0.06176 0.02059 0.08235 -0.05763 D13 -0.08699 0.00008 0.04155 0.01212 0.05367 -0.03332 D14 3.04379 0.00010 0.04558 0.01335 0.05894 3.10273 D15 3.12994 0.00001 0.00527 0.00198 0.00725 3.13719 D16 -0.01339 0.00002 0.00671 0.00145 0.00815 -0.00524 D17 -0.00136 -0.00001 0.00142 0.00081 0.00223 0.00087 D18 3.13850 0.00000 0.00286 0.00027 0.00313 -3.14155 D19 -3.13227 -0.00001 -0.00459 -0.00082 -0.00541 -3.13767 D20 0.01393 0.00001 -0.00722 -0.00192 -0.00914 0.00479 D21 -0.00163 0.00001 -0.00050 0.00043 -0.00007 -0.00170 D22 -3.13862 0.00003 -0.00313 -0.00068 -0.00381 3.14076 D23 0.00319 0.00001 -0.00107 -0.00166 -0.00273 0.00046 D24 -3.14088 0.00001 -0.00081 -0.00022 -0.00103 3.14127 D25 -3.13667 -0.00001 -0.00251 -0.00113 -0.00364 -3.14031 D26 0.00244 0.00000 -0.00225 0.00031 -0.00193 0.00050 D27 -0.00201 0.00000 -0.00021 0.00126 0.00106 -0.00095 D28 3.14006 -0.00001 -0.00011 0.00135 0.00124 3.14130 D29 -3.14111 -0.00001 -0.00047 -0.00018 -0.00064 3.14143 D30 0.00096 -0.00001 -0.00037 -0.00010 -0.00047 0.00049 D31 -0.00098 0.00000 0.00112 -0.00004 0.00108 0.00010 D32 -3.14054 -0.00001 0.00015 -0.00009 0.00006 -3.14048 D33 3.14016 0.00001 0.00103 -0.00012 0.00091 3.14107 D34 0.00060 0.00000 0.00006 -0.00017 -0.00011 0.00049 D35 -0.00966 0.00000 0.00005 0.00003 0.00008 -0.00958 D36 3.13240 0.00000 0.00015 0.00011 0.00026 3.13265 D37 0.00281 -0.00001 -0.00076 -0.00081 -0.00157 0.00123 D38 3.13977 -0.00002 0.00187 0.00031 0.00218 -3.14124 D39 -3.14085 0.00000 0.00022 -0.00075 -0.00054 -3.14139 D40 -0.00389 -0.00001 0.00285 0.00036 0.00322 -0.00067 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.169527 0.001800 NO RMS Displacement 0.029375 0.001200 NO Predicted change in Energy=-1.659535D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019467 0.016849 0.016378 2 6 0 -0.013658 0.063666 1.529406 3 7 0 1.221455 -0.058157 2.105730 4 6 0 1.564490 -0.053469 3.473670 5 6 0 2.900110 -0.259300 3.801130 6 6 0 3.318954 -0.263942 5.121767 7 6 0 2.399590 -0.061657 6.139817 8 6 0 1.064819 0.144956 5.818731 9 6 0 0.641950 0.151467 4.501600 10 1 0 -0.395289 0.312895 4.263134 11 1 0 0.358593 0.302458 6.622309 12 8 0 2.747107 -0.054912 7.458543 13 1 0 3.690483 -0.216232 7.541144 14 1 0 4.364742 -0.426552 5.355062 15 1 0 3.628134 -0.419749 3.014726 16 1 0 1.994597 -0.183317 1.473615 17 8 0 -1.042471 0.205518 2.151851 18 1 0 0.531074 -0.879123 -0.336689 19 1 0 -1.001812 0.020581 -0.349074 20 1 0 0.545794 0.887852 -0.376274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514115 0.000000 3 N 2.411596 1.368392 0.000000 4 C 3.787467 2.506878 1.410303 0.000000 5 C 4.764316 3.708784 2.394309 1.390495 0.000000 6 C 6.085266 4.911078 3.679446 2.416333 1.385473 7 C 6.570210 5.205321 4.202603 2.793886 2.399800 8 C 5.897159 4.423577 3.721850 2.405901 2.757251 9 C 4.530212 3.044908 2.473855 1.396323 2.399723 10 H 4.277220 2.771467 2.721384 2.144344 3.376464 11 H 6.620794 5.112070 4.612381 3.390399 3.838481 12 O 7.926600 6.541449 5.565988 4.156657 3.666314 13 H 8.375726 7.066824 5.972002 4.592459 3.822859 14 H 6.897794 5.834925 4.535871 3.394148 2.141921 15 H 4.712026 3.962640 2.597908 2.145557 1.083602 16 H 2.462670 2.024155 1.006471 2.049896 2.498610 17 O 2.392395 1.210791 2.279696 2.934370 4.298851 18 H 1.090488 2.160531 2.667588 4.033421 4.808124 19 H 1.084703 2.122967 3.312881 4.604863 5.703290 20 H 1.090798 2.150322 2.740765 4.092175 4.930462 6 7 8 9 10 6 C 0.000000 7 C 1.386570 0.000000 8 C 2.394594 1.388307 0.000000 9 C 2.779122 2.412151 1.383364 0.000000 10 H 3.855592 3.387266 2.140094 1.076471 0.000000 11 H 3.366923 2.128626 1.081342 2.144877 2.476722 12 O 2.414793 1.363764 2.357758 3.635628 4.496729 13 H 2.448203 1.911548 3.160897 4.320600 5.264870 14 H 1.083763 2.147281 3.380991 3.862860 4.939330 15 H 2.135296 3.376943 3.840823 3.384431 4.275888 16 H 3.881937 4.685324 4.455591 3.333231 3.706643 17 O 5.297435 5.274755 4.229699 2.891628 2.210858 18 H 6.159989 6.790047 6.262813 4.948075 4.841222 19 H 6.977111 7.326800 6.506017 5.123292 4.661092 20 H 6.264623 6.840874 6.260940 4.934081 4.768681 11 12 13 14 15 11 H 0.000000 12 O 2.555778 0.000000 13 H 3.494966 0.960627 0.000000 14 H 4.264576 2.679458 2.297350 0.000000 15 H 4.922005 4.544977 4.531420 2.453530 0.000000 16 H 5.424163 6.033417 6.300161 4.554381 2.258178 17 O 4.685869 6.526079 7.184929 6.316489 4.790623 18 H 7.060704 8.145905 8.513609 6.877344 4.586370 19 H 7.108469 8.661349 9.183096 7.844552 5.739812 20 H 7.025517 8.192615 8.590319 7.011436 4.765451 16 17 18 19 20 16 H 0.000000 17 O 3.136077 0.000000 18 H 2.429659 3.137726 0.000000 19 H 3.513152 2.508083 1.777459 0.000000 20 H 2.582348 3.062610 1.767479 1.774255 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.945195 0.489099 0.015875 2 6 0 -2.606600 -0.217890 -0.013659 3 7 0 -1.538101 0.636328 0.019806 4 6 0 -0.160976 0.332362 0.010530 5 6 0 0.731448 1.398438 -0.012629 6 6 0 2.100189 1.183828 -0.017804 7 6 0 2.597592 -0.110335 -0.000284 8 6 0 1.711234 -1.178605 0.023472 9 6 0 0.343796 -0.969389 0.029741 10 1 0 -0.335117 -1.804561 0.048545 11 1 0 2.112559 -2.182610 0.038009 12 8 0 3.932609 -0.388840 -0.004563 13 1 0 4.430216 0.432476 -0.029696 14 1 0 2.778306 2.029025 -0.036281 15 1 0 0.355268 2.414536 -0.027690 16 1 0 -1.756913 1.618538 0.038986 17 8 0 -2.510629 -1.424220 -0.053330 18 1 0 -4.012513 1.233705 -0.777972 19 1 0 -4.726978 -0.251729 -0.112852 20 1 0 -4.082886 0.995756 0.972002 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6439362 0.5497409 0.4791833 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.5216651384 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 3.50D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567371/Gau-6679.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000152 0.000024 0.000116 Ang= -0.02 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.468252458 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025972 -0.000172226 -0.000277395 2 6 -0.000229998 0.000140793 -0.000503322 3 7 0.000675613 -0.000277531 0.000701267 4 6 -0.000900605 0.000362784 0.000268580 5 6 0.000552506 -0.000150550 0.000548101 6 6 0.000636894 -0.000130513 -0.000834737 7 6 -0.000711029 0.000113181 0.000232893 8 6 0.000520078 -0.000002708 0.001232281 9 6 0.000240015 -0.000068870 -0.001291265 10 1 -0.000067978 -0.000092903 -0.000001507 11 1 -0.000034097 -0.000013208 -0.000289049 12 8 0.000216527 -0.000086058 -0.000401165 13 1 -0.000272294 0.000071039 0.000153545 14 1 -0.000194652 0.000057547 -0.000041191 15 1 -0.000102645 0.000008087 0.000059518 16 1 -0.000234719 0.000052293 -0.000104902 17 8 0.000029632 0.000075046 0.000174065 18 1 -0.000065009 0.000298398 0.000071792 19 1 0.000035739 -0.000007265 0.000066059 20 1 -0.000119951 -0.000177336 0.000236433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291265 RMS 0.000389385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805238 RMS 0.000205622 Search for a local minimum. Step number 8 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.32D-05 DEPred=-1.66D-05 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 8.4853D-01 5.9662D-01 Trust test= 2.00D+00 RLast= 1.99D-01 DXMaxT set to 5.97D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00069 0.00806 0.01744 0.01935 0.01980 Eigenvalues --- 0.02112 0.02116 0.02121 0.02126 0.02128 Eigenvalues --- 0.02132 0.02137 0.02206 0.02234 0.04214 Eigenvalues --- 0.07252 0.07418 0.12032 0.15998 0.16000 Eigenvalues --- 0.16001 0.16011 0.16029 0.16227 0.16316 Eigenvalues --- 0.17523 0.21310 0.22036 0.23048 0.23973 Eigenvalues --- 0.24650 0.25141 0.25925 0.30472 0.32223 Eigenvalues --- 0.32357 0.32689 0.33307 0.33353 0.33412 Eigenvalues --- 0.34366 0.38023 0.41846 0.42378 0.44519 Eigenvalues --- 0.45412 0.46114 0.46789 0.47197 0.52671 Eigenvalues --- 0.52885 0.55209 0.72896 1.01359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.17201786D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04573 -2.80882 1.89536 -0.10344 -0.02882 Iteration 1 RMS(Cart)= 0.02070413 RMS(Int)= 0.00026618 Iteration 2 RMS(Cart)= 0.00053592 RMS(Int)= 0.00001193 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86126 -0.00009 0.00010 -0.00041 -0.00031 2.86095 R2 2.06072 -0.00029 -0.00052 -0.00018 -0.00070 2.06002 R3 2.04979 -0.00006 -0.00022 0.00010 -0.00012 2.04967 R4 2.06131 -0.00028 -0.00024 -0.00006 -0.00030 2.06101 R5 2.58589 0.00039 0.00002 0.00024 0.00026 2.58615 R6 2.28806 0.00007 0.00031 -0.00030 0.00001 2.28808 R7 2.66509 -0.00038 -0.00057 0.00004 -0.00053 2.66455 R8 1.90195 -0.00012 -0.00006 -0.00009 -0.00015 1.90180 R9 2.62765 0.00043 -0.00004 0.00041 0.00037 2.62802 R10 2.63867 -0.00081 0.00006 -0.00077 -0.00071 2.63796 R11 2.61816 -0.00048 0.00018 -0.00068 -0.00050 2.61766 R12 2.04771 -0.00012 -0.00020 -0.00001 -0.00021 2.04750 R13 2.62024 0.00062 -0.00013 0.00067 0.00054 2.62078 R14 2.04802 -0.00021 -0.00044 0.00005 -0.00039 2.04763 R15 2.62352 -0.00037 0.00012 -0.00062 -0.00050 2.62302 R16 2.57714 -0.00025 -0.00003 -0.00028 -0.00031 2.57683 R17 2.61418 0.00059 0.00021 0.00036 0.00057 2.61475 R18 2.04344 -0.00019 -0.00034 0.00000 -0.00033 2.04311 R19 2.03424 0.00005 0.00004 -0.00020 -0.00015 2.03408 R20 1.81532 -0.00027 -0.00030 0.00005 -0.00025 1.81507 A1 1.93821 0.00009 0.00265 0.00092 0.00357 1.94178 A2 1.89227 -0.00002 -0.00063 0.00039 -0.00025 1.89203 A3 1.92365 -0.00023 -0.00266 -0.00107 -0.00373 1.91992 A4 1.91290 0.00004 0.00120 0.00020 0.00139 1.91429 A5 1.88930 0.00003 0.00004 0.00023 0.00027 1.88957 A6 1.90739 0.00009 -0.00061 -0.00069 -0.00131 1.90608 A7 1.98053 0.00026 0.00038 0.00045 0.00082 1.98135 A8 2.13640 0.00005 -0.00007 -0.00031 -0.00039 2.13601 A9 2.16622 -0.00031 -0.00029 -0.00015 -0.00045 2.16577 A10 2.24948 -0.00037 0.00171 -0.00177 -0.00012 2.24936 A11 2.02629 -0.00003 -0.00183 0.00134 -0.00055 2.02574 A12 2.00728 0.00040 0.00034 0.00053 0.00081 2.00809 A13 2.05056 0.00021 -0.00003 0.00010 0.00007 2.05063 A14 2.15777 -0.00039 -0.00008 -0.00006 -0.00015 2.15762 A15 2.07485 0.00019 0.00013 -0.00004 0.00009 2.07494 A16 2.11222 0.00000 0.00038 -0.00018 0.00020 2.11242 A17 2.09019 -0.00003 0.00026 -0.00021 0.00006 2.09024 A18 2.08078 0.00003 -0.00064 0.00039 -0.00026 2.08052 A19 2.09316 -0.00018 -0.00061 0.00024 -0.00036 2.09279 A20 2.09141 0.00010 -0.00031 0.00019 -0.00011 2.09129 A21 2.09862 0.00008 0.00092 -0.00044 0.00048 2.09910 A22 2.08218 0.00014 0.00042 -0.00018 0.00024 2.08242 A23 2.14330 0.00010 0.00094 -0.00057 0.00037 2.14367 A24 2.05771 -0.00024 -0.00136 0.00076 -0.00061 2.05710 A25 2.11157 -0.00014 0.00005 -0.00013 -0.00008 2.11149 A26 2.06886 0.00030 0.00013 0.00067 0.00080 2.06966 A27 2.10276 -0.00015 -0.00018 -0.00054 -0.00072 2.10204 A28 2.09240 -0.00001 -0.00037 0.00028 -0.00008 2.09232 A29 2.08926 0.00001 -0.00059 0.00071 0.00012 2.08937 A30 2.10153 0.00000 0.00096 -0.00099 -0.00003 2.10150 A31 1.90982 0.00033 0.00116 -0.00013 0.00103 1.91085 D1 0.94220 -0.00007 -0.03368 -0.01241 -0.04609 0.89611 D2 -2.20810 -0.00010 -0.03418 -0.01453 -0.04871 -2.25682 D3 3.04475 0.00002 -0.03098 -0.01135 -0.04233 3.00242 D4 -0.10555 0.00000 -0.03148 -0.01347 -0.04496 -0.15051 D5 -1.15140 -0.00001 -0.03370 -0.01258 -0.04628 -1.19768 D6 1.98148 -0.00004 -0.03419 -0.01471 -0.04890 1.93258 D7 3.13787 -0.00006 -0.01052 -0.00677 -0.01728 3.12060 D8 -0.02266 0.00001 0.00371 -0.00033 0.00336 -0.01929 D9 0.00517 -0.00003 -0.01002 -0.00460 -0.01460 -0.00944 D10 3.12782 0.00004 0.00422 0.00184 0.00604 3.13386 D11 3.08951 0.00006 0.04319 0.01077 0.05397 -3.13970 D12 -0.05763 0.00009 0.04676 0.01166 0.05844 0.00080 D13 -0.03332 -0.00001 0.02916 0.00438 0.03352 0.00020 D14 3.10273 0.00002 0.03273 0.00527 0.03798 3.14071 D15 3.13719 -0.00001 0.00363 0.00056 0.00420 3.14138 D16 -0.00524 0.00001 0.00409 0.00124 0.00534 0.00010 D17 0.00087 -0.00004 0.00024 -0.00029 -0.00005 0.00082 D18 -3.14155 -0.00002 0.00071 0.00039 0.00110 -3.14046 D19 -3.13767 0.00000 -0.00251 -0.00122 -0.00373 -3.14140 D20 0.00479 0.00004 -0.00340 -0.00160 -0.00500 -0.00021 D21 -0.00170 0.00003 0.00111 -0.00031 0.00080 -0.00091 D22 3.14076 0.00006 0.00021 -0.00069 -0.00048 3.14028 D23 0.00046 0.00003 -0.00134 0.00064 -0.00070 -0.00025 D24 3.14127 0.00003 0.00009 0.00014 0.00023 3.14150 D25 -3.14031 0.00001 -0.00181 -0.00004 -0.00184 3.14103 D26 0.00050 0.00001 -0.00037 -0.00053 -0.00090 -0.00040 D27 -0.00095 0.00000 0.00108 -0.00038 0.00070 -0.00025 D28 3.14130 -0.00001 0.00101 -0.00039 0.00062 -3.14126 D29 3.14143 0.00000 -0.00036 0.00012 -0.00024 3.14119 D30 0.00049 -0.00001 -0.00043 0.00011 -0.00032 0.00017 D31 0.00010 -0.00001 0.00027 -0.00022 0.00005 0.00015 D32 -3.14048 -0.00002 -0.00050 -0.00016 -0.00066 -3.14114 D33 3.14107 0.00000 0.00034 -0.00022 0.00012 3.14120 D34 0.00049 -0.00001 -0.00043 -0.00015 -0.00059 -0.00010 D35 -0.00958 0.00002 0.00021 0.00093 0.00114 -0.00844 D36 3.13265 0.00001 0.00014 0.00092 0.00107 3.13372 D37 0.00123 0.00000 -0.00138 0.00057 -0.00081 0.00043 D38 -3.14124 -0.00004 -0.00048 0.00095 0.00048 -3.14076 D39 -3.14139 0.00001 -0.00059 0.00051 -0.00008 -3.14147 D40 -0.00067 -0.00003 0.00031 0.00089 0.00120 0.00053 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.113621 0.001800 NO RMS Displacement 0.020691 0.001200 NO Predicted change in Energy=-7.902232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020152 0.024397 0.016268 2 6 0 -0.011053 0.079791 1.528882 3 7 0 1.218372 -0.085137 2.106969 4 6 0 1.563052 -0.067657 3.474100 5 6 0 2.900815 -0.260710 3.801423 6 6 0 3.320691 -0.257261 5.121458 7 6 0 2.400002 -0.058690 6.139435 8 6 0 1.063505 0.135110 5.818690 9 6 0 0.639545 0.132574 4.501579 10 1 0 -0.399074 0.284543 4.263273 11 1 0 0.355972 0.289223 6.621538 12 8 0 2.747658 -0.043569 7.457886 13 1 0 3.692357 -0.195357 7.541855 14 1 0 4.367914 -0.409704 5.354228 15 1 0 3.629859 -0.416368 3.015155 16 1 0 1.986824 -0.239154 1.475634 17 8 0 -1.033621 0.265644 2.150047 18 1 0 0.538215 -0.867749 -0.335924 19 1 0 -1.001681 0.020951 -0.347447 20 1 0 0.538625 0.898958 -0.378474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513949 0.000000 3 N 2.412210 1.368530 0.000000 4 C 3.787560 2.506676 1.410020 0.000000 5 C 4.765175 3.709361 2.394287 1.390690 0.000000 6 C 6.085709 4.911286 3.679200 2.416409 1.385208 7 C 6.569913 5.204764 4.202110 2.793667 2.399568 8 C 5.896519 4.422691 3.721474 2.405777 2.757127 9 C 4.529168 3.043517 2.473176 1.395948 2.399631 10 H 4.275567 2.769365 2.720743 2.144009 3.376369 11 H 6.619101 5.110158 4.611422 3.389803 3.838189 12 O 7.926006 6.540550 5.565317 4.156250 3.666105 13 H 8.376624 7.067305 5.972498 4.593133 3.823825 14 H 6.898208 5.835086 4.535377 3.393984 2.141444 15 H 4.713552 3.963764 2.598034 2.145676 1.083491 16 H 2.463129 2.023876 1.006391 2.050088 2.499027 17 O 2.391997 1.210798 2.279556 2.933754 4.299287 18 H 1.090117 2.162644 2.653831 4.025757 4.802917 19 H 1.084640 2.122596 3.311200 4.603252 5.702800 20 H 1.090638 2.147367 2.758247 4.101966 4.939262 6 7 8 9 10 6 C 0.000000 7 C 1.386858 0.000000 8 C 2.394781 1.388042 0.000000 9 C 2.779346 2.412128 1.383665 0.000000 10 H 3.855734 3.387126 2.140278 1.076389 0.000000 11 H 3.367260 2.128738 1.081165 2.144569 2.476192 12 O 2.415145 1.363600 2.356960 3.635232 4.496123 13 H 2.449548 1.911972 3.160596 4.320934 5.264903 14 H 1.083557 2.147658 3.381075 3.862875 4.939264 15 H 2.134810 3.376627 3.840588 3.384194 4.275673 16 H 3.882211 4.685544 4.455864 3.333120 3.706440 17 O 5.297428 5.273536 4.227756 2.889100 2.206520 18 H 6.156126 6.786096 6.257869 4.940886 4.833105 19 H 6.976333 7.325123 6.503789 5.120463 4.657398 20 H 6.271044 6.845798 6.266084 4.940896 4.775207 11 12 13 14 15 11 H 0.000000 12 O 2.555462 0.000000 13 H 3.494748 0.960493 0.000000 14 H 4.265003 2.680422 2.299573 0.000000 15 H 4.921605 4.544790 4.532523 2.452760 0.000000 16 H 5.423945 6.033610 6.301571 4.554356 2.258560 17 O 4.682495 6.524326 7.184635 6.316601 4.791826 18 H 7.055357 8.142750 8.512351 6.874170 4.581673 19 H 7.105064 8.659383 9.182693 7.843921 5.740165 20 H 7.028891 8.196140 8.595066 7.017116 4.775199 16 17 18 19 20 16 H 0.000000 17 O 3.135720 0.000000 18 H 2.403194 3.152031 0.000000 19 H 3.510333 2.509656 1.777977 0.000000 20 H 2.613484 3.044086 1.767220 1.773246 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.945230 0.488581 0.016628 2 6 0 -2.606354 -0.217737 -0.007185 3 7 0 -1.537737 0.637207 -0.008791 4 6 0 -0.160929 0.333001 -0.005053 5 6 0 0.732098 1.399080 -0.005518 6 6 0 2.100551 1.184315 -0.001754 7 6 0 2.597296 -0.110520 0.002854 8 6 0 1.710702 -1.178515 0.003931 9 6 0 0.343028 -0.968793 0.000296 10 1 0 -0.336193 -1.803821 0.001944 11 1 0 2.110801 -2.182916 0.007965 12 8 0 3.931907 -0.390163 0.007092 13 1 0 4.431172 0.430331 -0.001323 14 1 0 2.778653 2.029461 -0.002276 15 1 0 0.356450 2.415363 -0.008573 16 1 0 -1.757193 1.619375 -0.011704 17 8 0 -2.509853 -1.424675 -0.011489 18 1 0 -4.007552 1.243955 -0.766878 19 1 0 -4.725334 -0.251299 -0.126406 20 1 0 -4.090036 0.981331 0.978772 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6441307 0.5499009 0.4792354 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.5669033256 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 3.50D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567371/Gau-6679.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000268 0.000023 0.000033 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.468270605 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005499 -0.000135671 -0.000110923 2 6 -0.000157601 0.000084483 -0.000265356 3 7 0.000480400 -0.000241906 0.000362016 4 6 -0.000701547 0.000226485 0.000242965 5 6 0.000450281 -0.000118473 0.000418188 6 6 0.000381006 -0.000100820 -0.000635117 7 6 -0.000561635 0.000093699 0.000204135 8 6 0.000397417 0.000017601 0.000813175 9 6 0.000216656 -0.000026136 -0.000907443 10 1 -0.000078982 -0.000062578 0.000022681 11 1 -0.000043200 -0.000002229 -0.000154488 12 8 0.000161958 -0.000085878 -0.000222588 13 1 -0.000132757 0.000058757 0.000084093 14 1 -0.000087737 0.000029377 0.000025809 15 1 -0.000069938 -0.000009836 -0.000016512 16 1 -0.000118680 0.000108883 -0.000067516 17 8 -0.000032366 0.000066754 0.000052494 18 1 -0.000026449 0.000150306 0.000013007 19 1 -0.000016593 0.000002006 0.000008160 20 1 -0.000065731 -0.000054825 0.000133220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907443 RMS 0.000271190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513198 RMS 0.000128334 Search for a local minimum. Step number 9 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.81D-05 DEPred=-7.90D-06 R= 2.30D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 1.0034D+00 4.4934D-01 Trust test= 2.30D+00 RLast= 1.50D-01 DXMaxT set to 5.97D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00056 0.00872 0.01754 0.01935 0.01980 Eigenvalues --- 0.02111 0.02116 0.02123 0.02126 0.02130 Eigenvalues --- 0.02132 0.02137 0.02189 0.02241 0.04270 Eigenvalues --- 0.07227 0.07410 0.12258 0.15998 0.16000 Eigenvalues --- 0.16005 0.16015 0.16078 0.16084 0.16315 Eigenvalues --- 0.16884 0.21255 0.22037 0.22935 0.23939 Eigenvalues --- 0.24707 0.25058 0.25930 0.30402 0.32103 Eigenvalues --- 0.32217 0.32569 0.33099 0.33315 0.33353 Eigenvalues --- 0.34318 0.36101 0.41794 0.42384 0.44541 Eigenvalues --- 0.45073 0.45906 0.46145 0.46868 0.50420 Eigenvalues --- 0.52789 0.53379 0.58310 1.01207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.45193259D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97736 -1.13307 -0.57679 1.04898 -0.31647 Iteration 1 RMS(Cart)= 0.01240995 RMS(Int)= 0.00008259 Iteration 2 RMS(Cart)= 0.00017970 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86095 -0.00003 -0.00040 0.00011 -0.00029 2.86066 R2 2.06002 -0.00013 -0.00054 -0.00004 -0.00058 2.05944 R3 2.04967 0.00001 -0.00010 0.00011 0.00001 2.04969 R4 2.06101 -0.00012 -0.00021 -0.00006 -0.00027 2.06074 R5 2.58615 0.00033 0.00071 0.00014 0.00085 2.58700 R6 2.28808 0.00006 -0.00003 0.00002 -0.00001 2.28807 R7 2.66455 -0.00013 -0.00041 0.00017 -0.00024 2.66431 R8 1.90180 -0.00006 -0.00013 -0.00009 -0.00022 1.90158 R9 2.62802 0.00036 0.00098 0.00020 0.00118 2.62920 R10 2.63796 -0.00051 -0.00163 -0.00002 -0.00165 2.63631 R11 2.61766 -0.00032 -0.00103 -0.00012 -0.00115 2.61652 R12 2.04750 -0.00004 -0.00015 0.00002 -0.00013 2.04737 R13 2.62078 0.00044 0.00125 0.00014 0.00139 2.62217 R14 2.04763 -0.00009 -0.00039 0.00009 -0.00030 2.04733 R15 2.62302 -0.00025 -0.00112 0.00006 -0.00105 2.62197 R16 2.57683 -0.00012 -0.00063 0.00022 -0.00041 2.57642 R17 2.61475 0.00047 0.00140 0.00010 0.00149 2.61624 R18 2.04311 -0.00008 -0.00035 0.00003 -0.00032 2.04278 R19 2.03408 0.00006 -0.00001 0.00008 0.00007 2.03415 R20 1.81507 -0.00014 -0.00032 0.00003 -0.00029 1.81478 A1 1.94178 0.00008 0.00223 0.00074 0.00297 1.94475 A2 1.89203 0.00001 -0.00025 0.00027 0.00002 1.89205 A3 1.91992 -0.00016 -0.00270 -0.00062 -0.00333 1.91660 A4 1.91429 0.00001 0.00108 -0.00001 0.00106 1.91535 A5 1.88957 0.00002 0.00011 0.00008 0.00019 1.88976 A6 1.90608 0.00004 -0.00050 -0.00048 -0.00099 1.90509 A7 1.98135 0.00013 0.00070 0.00011 0.00081 1.98216 A8 2.13601 -0.00004 0.00007 -0.00049 -0.00042 2.13558 A9 2.16577 -0.00009 -0.00079 0.00038 -0.00041 2.16536 A10 2.24936 -0.00015 -0.00111 0.00012 -0.00100 2.24836 A11 2.02574 -0.00005 -0.00041 -0.00009 -0.00052 2.02522 A12 2.00809 0.00020 0.00143 -0.00003 0.00139 2.00947 A13 2.05063 0.00003 0.00017 -0.00025 -0.00008 2.05055 A14 2.15762 -0.00013 -0.00025 0.00016 -0.00010 2.15752 A15 2.07494 0.00010 0.00008 0.00009 0.00017 2.07511 A16 2.11242 0.00000 0.00017 -0.00011 0.00006 2.11248 A17 2.09024 -0.00006 -0.00029 -0.00035 -0.00063 2.08961 A18 2.08052 0.00006 0.00011 0.00046 0.00057 2.08110 A19 2.09279 -0.00009 -0.00039 0.00007 -0.00032 2.09247 A20 2.09129 0.00010 0.00032 0.00039 0.00071 2.09201 A21 2.09910 -0.00001 0.00007 -0.00046 -0.00039 2.09871 A22 2.08242 0.00007 0.00031 0.00003 0.00033 2.08275 A23 2.14367 -0.00001 0.00004 -0.00039 -0.00035 2.14332 A24 2.05710 -0.00006 -0.00035 0.00036 0.00002 2.05712 A25 2.11149 -0.00009 -0.00030 -0.00008 -0.00037 2.11112 A26 2.06966 0.00019 0.00158 -0.00005 0.00153 2.07118 A27 2.10204 -0.00010 -0.00129 0.00013 -0.00115 2.10089 A28 2.09232 0.00000 0.00012 0.00000 0.00013 2.09244 A29 2.08937 0.00003 0.00053 0.00004 0.00056 2.08993 A30 2.10150 -0.00003 -0.00065 -0.00004 -0.00069 2.10081 A31 1.91085 0.00019 0.00138 -0.00009 0.00129 1.91214 D1 0.89611 -0.00005 -0.02675 -0.00619 -0.03294 0.86317 D2 -2.25682 -0.00007 -0.02899 -0.00602 -0.03501 -2.29183 D3 3.00242 0.00002 -0.02419 -0.00557 -0.02976 2.97266 D4 -0.15051 0.00000 -0.02644 -0.00540 -0.03183 -0.18234 D5 -1.19768 -0.00002 -0.02653 -0.00636 -0.03289 -1.23057 D6 1.93258 -0.00004 -0.02878 -0.00618 -0.03496 1.89762 D7 3.12060 -0.00005 -0.01118 -0.00220 -0.01337 3.10722 D8 -0.01929 0.00002 0.00146 0.00241 0.00386 -0.01543 D9 -0.00944 -0.00003 -0.00890 -0.00237 -0.01126 -0.02070 D10 3.13386 0.00004 0.00375 0.00224 0.00597 3.13983 D11 -3.13970 0.00001 0.02704 0.00295 0.03000 -3.10971 D12 0.00080 0.00002 0.02948 0.00286 0.03235 0.03316 D13 0.00020 -0.00005 0.01452 -0.00162 0.01289 0.01309 D14 3.14071 -0.00004 0.01696 -0.00170 0.01525 -3.12723 D15 3.14138 -0.00002 0.00183 -0.00073 0.00110 -3.14070 D16 0.00010 -0.00001 0.00238 -0.00045 0.00193 0.00203 D17 0.00082 -0.00003 -0.00049 -0.00065 -0.00114 -0.00032 D18 -3.14046 -0.00002 0.00007 -0.00037 -0.00031 -3.14077 D19 -3.14140 0.00002 -0.00175 0.00102 -0.00073 3.14106 D20 -0.00021 0.00004 -0.00205 0.00102 -0.00104 -0.00125 D21 -0.00091 0.00002 0.00073 0.00093 0.00166 0.00075 D22 3.14028 0.00004 0.00042 0.00093 0.00135 -3.14156 D23 -0.00025 0.00001 -0.00017 0.00011 -0.00007 -0.00031 D24 3.14150 0.00002 0.00045 0.00021 0.00066 -3.14102 D25 3.14103 0.00000 -0.00072 -0.00017 -0.00089 3.14014 D26 -0.00040 0.00001 -0.00010 -0.00007 -0.00017 -0.00057 D27 -0.00025 0.00000 0.00059 0.00016 0.00075 0.00050 D28 -3.14126 0.00000 0.00051 0.00006 0.00056 -3.14070 D29 3.14119 0.00000 -0.00004 0.00006 0.00003 3.14121 D30 0.00017 0.00000 -0.00012 -0.00004 -0.00016 0.00001 D31 0.00015 0.00000 -0.00035 0.00013 -0.00022 -0.00007 D32 -3.14114 -0.00001 -0.00059 -0.00031 -0.00090 3.14114 D33 3.14120 0.00000 -0.00027 0.00022 -0.00004 3.14115 D34 -0.00010 -0.00001 -0.00051 -0.00021 -0.00072 -0.00082 D35 -0.00844 0.00003 0.00106 0.00199 0.00305 -0.00540 D36 3.13372 0.00003 0.00097 0.00189 0.00286 3.13658 D37 0.00043 -0.00001 -0.00032 -0.00068 -0.00100 -0.00057 D38 -3.14076 -0.00003 0.00000 -0.00068 -0.00068 -3.14144 D39 -3.14147 0.00000 -0.00007 -0.00024 -0.00030 3.14142 D40 0.00053 -0.00002 0.00025 -0.00023 0.00001 0.00054 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.057436 0.001800 NO RMS Displacement 0.012410 0.001200 NO Predicted change in Energy=-4.110396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020542 0.030638 0.016275 2 6 0 -0.009260 0.086587 1.528740 3 7 0 1.216595 -0.103347 2.107801 4 6 0 1.561966 -0.078076 3.474505 5 6 0 2.901136 -0.265430 3.802029 6 6 0 3.321549 -0.255509 5.121224 7 6 0 2.399960 -0.055932 6.139193 8 6 0 1.063043 0.131229 5.818666 9 6 0 0.638489 0.121495 4.500950 10 1 0 -0.401073 0.267818 4.263063 11 1 0 0.354225 0.285351 6.620145 12 8 0 2.748379 -0.033953 7.457122 13 1 0 3.693881 -0.179033 7.542146 14 1 0 4.369194 -0.402824 5.354661 15 1 0 3.629886 -0.420813 3.015528 16 1 0 1.982340 -0.269548 1.476453 17 8 0 -1.027593 0.295338 2.149581 18 1 0 0.548554 -0.854027 -0.339053 19 1 0 -1.001672 0.017436 -0.346163 20 1 0 0.527991 0.912435 -0.376292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513794 0.000000 3 N 2.413084 1.368980 0.000000 4 C 3.787765 2.506365 1.409893 0.000000 5 C 4.766279 3.709739 2.394652 1.391312 0.000000 6 C 6.085970 4.910932 3.678954 2.416464 1.384601 7 C 6.569570 5.203934 4.201753 2.793437 2.399459 8 C 5.896158 4.422136 3.721441 2.405790 2.757308 9 C 4.527960 3.042174 2.472230 1.395073 2.399536 10 H 4.274252 2.768191 2.720252 2.143593 3.376609 11 H 6.617200 5.108232 4.610425 3.389066 3.838215 12 O 7.925369 6.539481 5.564748 4.155811 3.665600 13 H 8.377119 7.067167 5.972837 4.593578 3.824184 14 H 6.899060 5.835071 4.535490 3.394257 2.141201 15 H 4.714519 3.963758 2.597831 2.145792 1.083423 16 H 2.463916 2.023867 1.006275 2.050753 2.500501 17 O 2.391579 1.210795 2.279710 2.932691 4.298832 18 H 1.089810 2.164385 2.645165 4.021484 4.798922 19 H 1.084647 2.122482 3.310172 4.602051 5.702581 20 H 1.090495 2.144717 2.770687 4.108388 4.947479 6 7 8 9 10 6 C 0.000000 7 C 1.387595 0.000000 8 C 2.395170 1.387484 0.000000 9 C 2.779511 2.412075 1.384456 0.000000 10 H 3.855934 3.386808 2.140606 1.076424 0.000000 11 H 3.368131 2.129042 1.080993 2.144445 2.475201 12 O 2.415374 1.363384 2.356306 3.635211 4.495790 13 H 2.450580 1.912501 3.160372 4.321413 5.265046 14 H 1.083400 2.147955 3.380998 3.862888 4.939312 15 H 2.134561 3.376854 3.840705 3.383642 4.275417 16 H 3.883044 4.686276 4.456517 3.332631 3.706024 17 O 5.296143 5.271481 4.226095 2.887037 2.204561 18 H 6.153239 6.784714 6.257231 4.938154 4.831129 19 H 6.975461 7.323683 6.502394 5.118150 4.654931 20 H 6.276204 6.847886 6.266903 4.942194 4.775176 11 12 13 14 15 11 H 0.000000 12 O 2.556259 0.000000 13 H 3.495574 0.960339 0.000000 14 H 4.265562 2.680196 2.300265 0.000000 15 H 4.921574 4.544719 4.533522 2.453252 0.000000 16 H 5.423674 6.034130 6.303189 4.555802 2.259655 17 O 4.679259 6.521993 7.183112 6.315480 4.791122 18 H 7.054530 8.141997 8.512462 6.871628 4.575533 19 H 7.102091 8.657759 9.182170 7.843611 5.739718 20 H 7.026632 8.196838 8.597431 7.023430 4.785786 16 17 18 19 20 16 H 0.000000 17 O 3.135586 0.000000 18 H 2.386090 3.162054 0.000000 19 H 3.508365 2.511303 1.778398 0.000000 20 H 2.635314 3.029965 1.766974 1.772513 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.945373 0.487441 0.021362 2 6 0 -2.605982 -0.217501 -0.004324 3 7 0 -1.537461 0.638003 -0.026248 4 6 0 -0.160922 0.333338 -0.015319 5 6 0 0.732730 1.399644 -0.004059 6 6 0 2.100506 1.184681 0.006032 7 6 0 2.596855 -0.111103 0.005360 8 6 0 1.710474 -1.178488 -0.006084 9 6 0 0.342175 -0.967861 -0.016722 10 1 0 -0.336918 -1.802994 -0.025414 11 1 0 2.108804 -2.183415 -0.006921 12 8 0 3.931167 -0.390950 0.015982 13 1 0 4.431539 0.428727 0.018669 14 1 0 2.779236 2.029072 0.015252 15 1 0 0.356707 2.415718 -0.002058 16 1 0 -1.757845 1.619790 -0.036853 17 8 0 -2.508441 -1.424291 0.008689 18 1 0 -4.005786 1.255634 -0.749297 19 1 0 -4.724134 -0.251037 -0.135608 20 1 0 -4.093960 0.963516 0.991131 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6436239 0.5500410 0.4793528 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.5972265792 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 3.50D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567371/Gau-6679.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000329 0.000011 0.000005 Ang= -0.04 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.468277979 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006100 -0.000073248 0.000031771 2 6 0.000073622 0.000006603 -0.000008177 3 7 -0.000000103 -0.000116369 0.000042530 4 6 -0.000112701 0.000028177 0.000027724 5 6 0.000093127 -0.000027900 0.000052227 6 6 0.000021138 -0.000021291 -0.000116454 7 6 -0.000090823 0.000034709 0.000015592 8 6 0.000073213 -0.000009891 0.000080882 9 6 0.000027398 0.000042343 -0.000082441 10 1 -0.000014367 -0.000012817 0.000008052 11 1 -0.000008052 0.000004290 0.000003119 12 8 0.000021563 -0.000056925 0.000021988 13 1 0.000010136 0.000031736 -0.000008309 14 1 0.000006359 -0.000007455 0.000021481 15 1 -0.000007501 -0.000013520 -0.000025427 16 1 0.000016718 0.000077902 -0.000017517 17 8 -0.000067305 0.000042896 -0.000026500 18 1 0.000006395 0.000020783 -0.000013275 19 1 -0.000028425 0.000008695 -0.000016530 20 1 -0.000014290 0.000041283 0.000009267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116454 RMS 0.000045479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097871 RMS 0.000030019 Search for a local minimum. Step number 10 out of a maximum of 101 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 2 3 4 5 6 7 8 9 10 DE= -7.37D-06 DEPred=-4.11D-06 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 9.64D-02 DXNew= 1.0034D+00 2.8926D-01 Trust test= 1.79D+00 RLast= 9.64D-02 DXMaxT set to 5.97D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00054 0.00805 0.01597 0.01936 0.01977 Eigenvalues --- 0.02100 0.02116 0.02120 0.02126 0.02130 Eigenvalues --- 0.02132 0.02137 0.02163 0.02234 0.04275 Eigenvalues --- 0.07177 0.07375 0.12375 0.14993 0.16000 Eigenvalues --- 0.16001 0.16008 0.16018 0.16149 0.16319 Eigenvalues --- 0.16605 0.21127 0.22037 0.22852 0.23917 Eigenvalues --- 0.24629 0.25121 0.25928 0.30400 0.31916 Eigenvalues --- 0.32199 0.32575 0.32960 0.33315 0.33356 Eigenvalues --- 0.34738 0.36090 0.39551 0.41836 0.42404 Eigenvalues --- 0.44638 0.45509 0.46131 0.46946 0.48937 Eigenvalues --- 0.52622 0.53160 0.54047 1.01142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.20863203D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79536 -1.42456 0.91087 -0.38835 0.10668 Iteration 1 RMS(Cart)= 0.00462660 RMS(Int)= 0.00001354 Iteration 2 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86066 0.00000 0.00001 -0.00009 -0.00008 2.86058 R2 2.05944 0.00000 -0.00007 -0.00007 -0.00014 2.05930 R3 2.04969 0.00003 0.00006 0.00004 0.00010 2.04978 R4 2.06074 0.00002 0.00002 0.00007 0.00009 2.06083 R5 2.58700 0.00003 0.00024 -0.00017 0.00008 2.58707 R6 2.28807 0.00005 0.00003 0.00002 0.00005 2.28812 R7 2.66431 0.00001 0.00017 -0.00025 -0.00008 2.66423 R8 1.90158 0.00001 -0.00008 0.00008 0.00000 1.90158 R9 2.62920 0.00007 0.00045 -0.00006 0.00039 2.62959 R10 2.63631 -0.00002 -0.00044 0.00007 -0.00038 2.63593 R11 2.61652 -0.00005 -0.00034 -0.00005 -0.00039 2.61613 R12 2.04737 0.00001 0.00001 0.00001 0.00002 2.04739 R13 2.62217 0.00006 0.00041 -0.00001 0.00040 2.62258 R14 2.04733 0.00001 0.00001 -0.00002 -0.00001 2.04732 R15 2.62197 -0.00003 -0.00028 -0.00004 -0.00032 2.62165 R16 2.57642 0.00002 -0.00005 0.00004 -0.00001 2.57641 R17 2.61624 0.00008 0.00051 -0.00009 0.00042 2.61666 R18 2.04278 0.00001 -0.00004 0.00002 -0.00002 2.04276 R19 2.03415 0.00001 0.00007 -0.00003 0.00004 2.03419 R20 1.81478 0.00000 -0.00004 0.00000 -0.00004 1.81474 A1 1.94475 0.00003 0.00119 0.00009 0.00128 1.94603 A2 1.89205 0.00002 0.00009 0.00000 0.00010 1.89215 A3 1.91660 -0.00004 -0.00107 -0.00018 -0.00126 1.91534 A4 1.91535 0.00000 0.00023 0.00016 0.00039 1.91575 A5 1.88976 0.00000 0.00005 0.00003 0.00008 1.88984 A6 1.90509 -0.00001 -0.00052 -0.00011 -0.00063 1.90446 A7 1.98216 -0.00001 0.00013 0.00002 0.00016 1.98232 A8 2.13558 -0.00006 -0.00022 -0.00011 -0.00033 2.13526 A9 2.16536 0.00008 0.00008 0.00008 0.00016 2.16552 A10 2.24836 0.00010 0.00000 0.00017 0.00014 2.24850 A11 2.02522 -0.00005 -0.00015 -0.00013 -0.00030 2.02492 A12 2.00947 -0.00004 0.00009 -0.00007 0.00000 2.00947 A13 2.05055 -0.00009 -0.00030 -0.00012 -0.00042 2.05013 A14 2.15752 0.00008 0.00036 -0.00003 0.00033 2.15785 A15 2.07511 0.00001 -0.00005 0.00015 0.00009 2.07520 A16 2.11248 0.00000 0.00004 -0.00010 -0.00006 2.11241 A17 2.08961 -0.00002 -0.00031 0.00010 -0.00021 2.08940 A18 2.08110 0.00002 0.00028 0.00000 0.00028 2.08138 A19 2.09247 0.00000 0.00001 -0.00001 0.00000 2.09247 A20 2.09201 0.00002 0.00034 -0.00004 0.00030 2.09230 A21 2.09871 -0.00003 -0.00035 0.00006 -0.00030 2.09841 A22 2.08275 0.00001 -0.00002 0.00008 0.00006 2.08281 A23 2.14332 -0.00003 -0.00028 0.00004 -0.00024 2.14308 A24 2.05712 0.00002 0.00030 -0.00013 0.00018 2.05730 A25 2.11112 -0.00001 -0.00005 -0.00002 -0.00007 2.11104 A26 2.07118 0.00001 0.00037 -0.00004 0.00033 2.07152 A27 2.10089 -0.00001 -0.00032 0.00006 -0.00026 2.10063 A28 2.09244 -0.00001 0.00008 -0.00010 -0.00002 2.09243 A29 2.08993 0.00001 0.00028 -0.00010 0.00018 2.09011 A30 2.10081 0.00000 -0.00036 0.00020 -0.00016 2.10065 A31 1.91214 -0.00001 0.00023 -0.00018 0.00005 1.91219 D1 0.86317 -0.00002 -0.01137 -0.00292 -0.01429 0.84889 D2 -2.29183 -0.00002 -0.01211 -0.00292 -0.01503 -2.30686 D3 2.97266 0.00000 -0.01028 -0.00266 -0.01294 2.95972 D4 -0.18234 0.00000 -0.01102 -0.00266 -0.01368 -0.19602 D5 -1.23057 -0.00002 -0.01148 -0.00290 -0.01438 -1.24494 D6 1.89762 -0.00002 -0.01222 -0.00290 -0.01512 1.88250 D7 3.10722 -0.00002 -0.00472 -0.00084 -0.00557 3.10165 D8 -0.01543 0.00002 0.00199 0.00094 0.00292 -0.01251 D9 -0.02070 -0.00002 -0.00396 -0.00084 -0.00481 -0.02551 D10 3.13983 0.00002 0.00275 0.00094 0.00369 -3.13967 D11 -3.10971 -0.00001 0.00926 0.00016 0.00942 -3.10029 D12 0.03316 -0.00001 0.00970 0.00044 0.01014 0.04330 D13 0.01309 -0.00005 0.00259 -0.00161 0.00098 0.01408 D14 -3.12723 -0.00005 0.00302 -0.00132 0.00170 -3.12552 D15 -3.14070 0.00000 0.00002 0.00037 0.00039 -3.14031 D16 0.00203 -0.00001 0.00020 0.00013 0.00032 0.00235 D17 -0.00032 0.00000 -0.00040 0.00010 -0.00030 -0.00062 D18 -3.14077 -0.00001 -0.00022 -0.00014 -0.00037 -3.14114 D19 3.14106 0.00000 0.00044 -0.00098 -0.00054 3.14052 D20 -0.00125 0.00001 0.00015 -0.00028 -0.00013 -0.00139 D21 0.00075 0.00000 0.00088 -0.00069 0.00019 0.00095 D22 -3.14156 0.00001 0.00059 0.00001 0.00060 -3.14096 D23 -0.00031 0.00000 -0.00027 0.00032 0.00005 -0.00026 D24 -3.14102 0.00000 0.00017 -0.00028 -0.00012 -3.14114 D25 3.14014 0.00001 -0.00044 0.00056 0.00012 3.14026 D26 -0.00057 0.00000 -0.00001 -0.00004 -0.00005 -0.00062 D27 0.00050 0.00000 0.00045 -0.00015 0.00030 0.00080 D28 -3.14070 0.00000 0.00038 -0.00051 -0.00013 -3.14082 D29 3.14121 0.00001 0.00001 0.00046 0.00047 -3.14150 D30 0.00001 0.00000 -0.00006 0.00010 0.00004 0.00005 D31 -0.00007 0.00000 0.00004 -0.00045 -0.00041 -0.00047 D32 3.14114 0.00000 -0.00033 -0.00001 -0.00033 3.14081 D33 3.14115 0.00000 0.00011 -0.00011 0.00000 3.14115 D34 -0.00082 0.00000 -0.00026 0.00033 0.00007 -0.00075 D35 -0.00540 0.00003 0.00174 0.00146 0.00320 -0.00220 D36 3.13658 0.00003 0.00167 0.00111 0.00278 3.13936 D37 -0.00057 0.00000 -0.00072 0.00087 0.00016 -0.00041 D38 -3.14144 0.00000 -0.00042 0.00017 -0.00025 3.14150 D39 3.14142 0.00000 -0.00034 0.00042 0.00008 3.14150 D40 0.00054 -0.00001 -0.00005 -0.00028 -0.00032 0.00022 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.016032 0.001800 NO RMS Displacement 0.004627 0.001200 NO Predicted change in Energy=-6.663769D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021525 0.032873 0.016018 2 6 0 -0.009041 0.088061 1.528455 3 7 0 1.215103 -0.109985 2.108510 4 6 0 1.560749 -0.081765 3.475044 5 6 0 2.900402 -0.267954 3.802139 6 6 0 3.321431 -0.255683 5.120901 7 6 0 2.400120 -0.054945 6.139183 8 6 0 1.063023 0.130594 5.819193 9 6 0 0.637754 0.118624 4.501491 10 1 0 -0.402144 0.263502 4.264091 11 1 0 0.354279 0.285327 6.620607 12 8 0 2.749499 -0.030851 7.456815 13 1 0 3.695550 -0.172522 7.541229 14 1 0 4.369186 -0.402174 5.354354 15 1 0 3.628600 -0.424291 3.015303 16 1 0 1.980634 -0.278032 1.477394 17 8 0 -1.026568 0.303651 2.148327 18 1 0 0.556344 -0.847003 -0.340792 19 1 0 -1.000498 0.013064 -0.346810 20 1 0 0.522180 0.919343 -0.374877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513752 0.000000 3 N 2.413205 1.369020 0.000000 4 C 3.787771 2.506450 1.409852 0.000000 5 C 4.765830 3.709615 2.394487 1.391520 0.000000 6 C 6.085431 4.910791 3.678634 2.416422 1.384395 7 C 6.569519 5.204164 4.201622 2.793367 2.399465 8 C 5.896703 4.422846 3.721583 2.405798 2.757411 9 C 4.528417 3.042732 2.472237 1.394872 2.399607 10 H 4.275373 2.769299 2.720572 2.143538 3.376782 11 H 6.617783 5.108907 4.610457 3.388937 3.838311 12 O 7.925361 6.539811 5.564620 4.155745 3.665467 13 H 8.376720 7.067202 5.972518 4.593416 3.823894 14 H 6.898496 5.834955 4.535319 3.394375 2.141194 15 H 4.713353 3.963036 2.597311 2.145854 1.083431 16 H 2.463815 2.023719 1.006272 2.050715 2.500103 17 O 2.391352 1.210819 2.279862 2.933076 4.299176 18 H 1.089737 2.165199 2.641256 4.019331 4.795183 19 H 1.084697 2.122553 3.309475 4.601690 5.701734 20 H 1.090543 2.143805 2.776125 4.111294 4.951068 6 7 8 9 10 6 C 0.000000 7 C 1.387807 0.000000 8 C 2.395252 1.387317 0.000000 9 C 2.779550 2.412073 1.384679 0.000000 10 H 3.855994 3.386748 2.140729 1.076446 0.000000 11 H 3.368354 2.129090 1.080983 2.144482 2.475039 12 O 2.415399 1.363378 2.356283 3.635347 4.495885 13 H 2.450484 1.912510 3.160298 4.321445 5.265059 14 H 1.083397 2.147963 3.380922 3.862925 4.939371 15 H 2.134554 3.377011 3.840818 3.383588 4.275445 16 H 3.882445 4.685939 4.456480 3.332541 3.706288 17 O 5.296616 5.272354 4.227481 2.888180 2.206349 18 H 6.150240 6.783579 6.257622 4.938296 4.832894 19 H 6.974751 7.323724 6.503194 5.118695 4.656303 20 H 6.278540 6.849006 6.267467 4.943023 4.775409 11 12 13 14 15 11 H 0.000000 12 O 2.556617 0.000000 13 H 3.495892 0.960317 0.000000 14 H 4.265623 2.679853 2.299772 0.000000 15 H 4.921682 4.544738 4.533418 2.453592 0.000000 16 H 5.423565 6.033716 6.302553 4.555372 2.258838 17 O 4.680637 6.523083 7.183907 6.315929 4.790838 18 H 7.055783 8.141173 8.510922 6.868065 4.569552 19 H 7.103130 8.658000 9.181964 7.842780 5.737911 20 H 7.026163 8.197513 8.598092 7.026375 4.790461 16 17 18 19 20 16 H 0.000000 17 O 3.135565 0.000000 18 H 2.378682 3.166280 0.000000 19 H 3.507079 2.512137 1.778625 0.000000 20 H 2.644182 3.023947 1.767005 1.772196 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.945186 0.488053 0.023890 2 6 0 -2.606140 -0.217380 -0.003781 3 7 0 -1.537272 0.637561 -0.032280 4 6 0 -0.160842 0.332698 -0.018755 5 6 0 0.732613 1.399400 -0.004135 6 6 0 2.100211 1.184758 0.008195 7 6 0 2.596929 -0.111112 0.006361 8 6 0 1.710989 -1.178598 -0.008852 9 6 0 0.342446 -0.968210 -0.021619 10 1 0 -0.336325 -1.803594 -0.033465 11 1 0 2.109275 -2.183530 -0.010879 12 8 0 3.931344 -0.390358 0.018913 13 1 0 4.431329 0.429498 0.026676 14 1 0 2.778984 2.029080 0.019912 15 1 0 0.356072 2.415290 -0.001313 16 1 0 -1.757491 1.619383 -0.042959 17 8 0 -2.509291 -1.424189 0.013924 18 1 0 -4.003906 1.263535 -0.739461 19 1 0 -4.724019 -0.248689 -0.141028 20 1 0 -4.095560 0.954823 0.997951 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6434903 0.5499839 0.4793221 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.5840551721 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 3.50D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567371/Gau-6679.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000176 0.000006 -0.000001 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -515.468278956 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011382 -0.000020806 0.000021977 2 6 0.000042429 -0.000000049 0.000023366 3 7 -0.000062351 -0.000038502 -0.000041373 4 6 0.000067121 -0.000014966 -0.000011968 5 6 -0.000036899 -0.000008835 -0.000037299 6 6 -0.000030379 -0.000009892 0.000061625 7 6 0.000052764 -0.000007094 -0.000031940 8 6 -0.000041125 0.000023196 -0.000074531 9 6 -0.000005672 0.000002772 0.000067697 10 1 -0.000007846 0.000011755 -0.000015690 11 1 0.000008898 0.000002761 0.000021973 12 8 -0.000010111 -0.000036778 0.000030751 13 1 0.000026419 0.000020249 -0.000010178 14 1 0.000015134 -0.000007026 0.000000878 15 1 0.000002667 -0.000004840 -0.000005785 16 1 0.000017732 0.000041834 0.000005217 17 8 -0.000008363 0.000015344 0.000019404 18 1 0.000003214 -0.000002283 -0.000009451 19 1 -0.000010690 0.000008245 -0.000009072 20 1 -0.000011560 0.000024915 -0.000005600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074531 RMS 0.000028330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049747 RMS 0.000017173 Search for a local minimum. Step number 11 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -9.77D-07 DEPred=-6.66D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.90D-02 DXMaxT set to 5.97D-01 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00053 0.00466 0.01392 0.01935 0.01975 Eigenvalues --- 0.02095 0.02115 0.02121 0.02126 0.02129 Eigenvalues --- 0.02134 0.02137 0.02154 0.02231 0.03969 Eigenvalues --- 0.07172 0.07344 0.12778 0.15516 0.15997 Eigenvalues --- 0.16000 0.16011 0.16014 0.16176 0.16300 Eigenvalues --- 0.16682 0.21329 0.22029 0.22882 0.23907 Eigenvalues --- 0.24673 0.25191 0.25866 0.30406 0.32181 Eigenvalues --- 0.32422 0.32839 0.33279 0.33354 0.33425 Eigenvalues --- 0.35675 0.36580 0.41629 0.42291 0.44261 Eigenvalues --- 0.44709 0.45562 0.46181 0.47018 0.49160 Eigenvalues --- 0.52725 0.53536 0.54420 1.01101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.12741141D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14591 0.06334 -0.41895 0.21332 -0.00361 Iteration 1 RMS(Cart)= 0.00250073 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86058 0.00001 -0.00001 0.00000 -0.00001 2.86057 R2 2.05930 0.00001 0.00001 -0.00002 -0.00001 2.05929 R3 2.04978 0.00001 0.00004 0.00001 0.00005 2.04983 R4 2.06083 0.00002 0.00002 0.00002 0.00004 2.06087 R5 2.58707 -0.00003 0.00013 -0.00013 0.00000 2.58707 R6 2.28812 0.00002 0.00000 0.00002 0.00003 2.28814 R7 2.66423 0.00001 0.00005 -0.00003 0.00002 2.66425 R8 1.90158 0.00000 -0.00002 0.00001 0.00000 1.90158 R9 2.62959 -0.00002 0.00022 -0.00009 0.00013 2.62972 R10 2.63593 0.00003 -0.00025 0.00010 -0.00015 2.63578 R11 2.61613 0.00004 -0.00019 0.00010 -0.00009 2.61604 R12 2.04739 0.00000 0.00002 -0.00001 0.00001 2.04740 R13 2.62258 -0.00003 0.00023 -0.00011 0.00012 2.62270 R14 2.04732 0.00001 0.00002 0.00001 0.00003 2.04736 R15 2.62165 0.00004 -0.00016 0.00008 -0.00007 2.62158 R16 2.57641 0.00003 -0.00002 0.00005 0.00003 2.57644 R17 2.61666 -0.00004 0.00025 -0.00014 0.00011 2.61678 R18 2.04276 0.00001 0.00000 0.00002 0.00002 2.04278 R19 2.03419 0.00001 0.00005 0.00001 0.00006 2.03425 R20 1.81474 0.00002 -0.00001 0.00002 0.00001 1.81474 A1 1.94603 0.00001 0.00008 0.00013 0.00020 1.94623 A2 1.89215 0.00001 0.00007 0.00005 0.00012 1.89227 A3 1.91534 0.00000 -0.00011 -0.00010 -0.00021 1.91513 A4 1.91575 -0.00001 -0.00001 0.00005 0.00005 1.91580 A5 1.88984 0.00000 0.00000 0.00002 0.00002 1.88985 A6 1.90446 -0.00001 -0.00003 -0.00016 -0.00019 1.90427 A7 1.98232 0.00003 0.00002 0.00012 0.00015 1.98246 A8 2.13526 0.00000 -0.00006 -0.00002 -0.00007 2.13519 A9 2.16552 -0.00002 0.00003 -0.00011 -0.00007 2.16544 A10 2.24850 -0.00005 -0.00015 -0.00017 -0.00031 2.24819 A11 2.02492 0.00004 -0.00004 0.00017 0.00015 2.02507 A12 2.00947 0.00001 0.00011 -0.00002 0.00011 2.00959 A13 2.05013 0.00004 -0.00010 0.00018 0.00008 2.05021 A14 2.15785 -0.00005 0.00007 -0.00021 -0.00014 2.15771 A15 2.07520 0.00000 0.00003 0.00003 0.00006 2.07526 A16 2.11241 -0.00001 -0.00004 -0.00003 -0.00007 2.11234 A17 2.08940 0.00001 -0.00017 0.00009 -0.00008 2.08932 A18 2.08138 0.00000 0.00021 -0.00006 0.00015 2.08153 A19 2.09247 0.00000 0.00001 0.00001 0.00002 2.09249 A20 2.09230 0.00000 0.00021 -0.00006 0.00015 2.09245 A21 2.09841 0.00000 -0.00022 0.00005 -0.00017 2.09824 A22 2.08281 0.00000 0.00003 0.00000 0.00003 2.08284 A23 2.14308 -0.00001 -0.00018 0.00005 -0.00014 2.14294 A24 2.05730 0.00001 0.00016 -0.00005 0.00011 2.05740 A25 2.11104 0.00000 -0.00007 0.00001 -0.00006 2.11099 A26 2.07152 -0.00002 0.00019 -0.00012 0.00007 2.07159 A27 2.10063 0.00002 -0.00013 0.00011 -0.00002 2.10061 A28 2.09243 0.00000 0.00004 -0.00002 0.00002 2.09245 A29 2.09011 -0.00002 0.00012 -0.00013 -0.00001 2.09010 A30 2.10065 0.00001 -0.00016 0.00015 -0.00001 2.10064 A31 1.91219 -0.00001 0.00006 -0.00007 -0.00002 1.91217 D1 0.84889 -0.00001 0.00049 -0.00244 -0.00196 0.84693 D2 -2.30686 -0.00001 0.00048 -0.00251 -0.00202 -2.30888 D3 2.95972 0.00000 0.00057 -0.00227 -0.00169 2.95803 D4 -0.19602 0.00000 0.00057 -0.00233 -0.00176 -0.19778 D5 -1.24494 -0.00001 0.00052 -0.00249 -0.00197 -1.24692 D6 1.88250 -0.00001 0.00052 -0.00256 -0.00204 1.88046 D7 3.10165 -0.00001 -0.00006 -0.00074 -0.00080 3.10085 D8 -0.01251 0.00001 0.00054 0.00060 0.00115 -0.01136 D9 -0.02551 -0.00001 -0.00006 -0.00067 -0.00073 -0.02624 D10 -3.13967 0.00001 0.00055 0.00067 0.00122 -3.13845 D11 -3.10029 -0.00001 -0.00339 0.00012 -0.00327 -3.10356 D12 0.04330 -0.00002 -0.00371 0.00008 -0.00363 0.03967 D13 0.01408 -0.00003 -0.00399 -0.00121 -0.00521 0.00887 D14 -3.12552 -0.00003 -0.00431 -0.00125 -0.00556 -3.13108 D15 -3.14031 0.00000 -0.00057 0.00007 -0.00050 -3.14082 D16 0.00235 0.00000 -0.00064 0.00003 -0.00061 0.00174 D17 -0.00062 0.00000 -0.00026 0.00010 -0.00016 -0.00078 D18 -3.14114 0.00000 -0.00034 0.00007 -0.00027 -3.14141 D19 3.14052 0.00001 0.00053 0.00002 0.00055 3.14107 D20 -0.00139 0.00000 0.00078 -0.00030 0.00048 -0.00091 D21 0.00095 0.00000 0.00021 -0.00001 0.00019 0.00114 D22 -3.14096 -0.00001 0.00046 -0.00034 0.00012 -3.14084 D23 -0.00026 0.00000 0.00013 -0.00009 0.00004 -0.00022 D24 -3.14114 0.00000 0.00007 -0.00007 0.00000 -3.14114 D25 3.14026 0.00000 0.00020 -0.00006 0.00015 3.14041 D26 -0.00062 0.00000 0.00014 -0.00004 0.00010 -0.00051 D27 0.00080 0.00000 0.00006 -0.00001 0.00005 0.00086 D28 -3.14082 0.00000 -0.00003 0.00003 0.00000 -3.14082 D29 -3.14150 0.00000 0.00012 -0.00003 0.00010 -3.14141 D30 0.00005 0.00000 0.00004 0.00001 0.00005 0.00010 D31 -0.00047 0.00000 -0.00011 0.00009 -0.00002 -0.00049 D32 3.14081 0.00000 -0.00010 0.00014 0.00004 3.14085 D33 3.14115 0.00000 -0.00003 0.00006 0.00002 3.14118 D34 -0.00075 0.00000 -0.00002 0.00010 0.00009 -0.00067 D35 -0.00220 0.00002 0.00087 0.00131 0.00217 -0.00002 D36 3.13936 0.00003 0.00078 0.00134 0.00212 3.14149 D37 -0.00041 -0.00001 -0.00002 -0.00008 -0.00010 -0.00051 D38 3.14150 0.00000 -0.00027 0.00024 -0.00003 3.14147 D39 3.14150 0.00000 -0.00004 -0.00013 -0.00016 3.14133 D40 0.00022 0.00000 -0.00029 0.00019 -0.00009 0.00013 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.010016 0.001800 NO RMS Displacement 0.002501 0.001200 NO Predicted change in Energy=-3.178910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021212 0.033320 0.016187 2 6 0 -0.009092 0.086070 1.528710 3 7 0 1.215588 -0.109955 2.108320 4 6 0 1.561082 -0.082069 3.474911 5 6 0 2.900522 -0.269733 3.802323 6 6 0 3.321259 -0.257260 5.121126 7 6 0 2.399937 -0.054889 6.139166 8 6 0 1.063143 0.131997 5.818860 9 6 0 0.638139 0.119791 4.501011 10 1 0 -0.401575 0.265700 4.263301 11 1 0 0.354386 0.288032 6.620022 12 8 0 2.749261 -0.030537 7.456821 13 1 0 3.695443 -0.171351 7.541238 14 1 0 4.368766 -0.404892 5.355052 15 1 0 3.628571 -0.427473 3.015623 16 1 0 1.981721 -0.274200 1.476937 17 8 0 -1.027009 0.298351 2.149110 18 1 0 0.559675 -0.843620 -0.342347 19 1 0 -1.000821 0.009906 -0.346481 20 1 0 0.517923 0.922646 -0.373315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513747 0.000000 3 N 2.413314 1.369020 0.000000 4 C 3.787781 2.506275 1.409863 0.000000 5 C 4.766245 3.709685 2.394614 1.391588 0.000000 6 C 6.085652 4.910659 3.678662 2.416390 1.384348 7 C 6.569398 5.203806 4.201599 2.793327 2.399496 8 C 5.896302 4.422350 3.721543 2.405798 2.757493 9 C 4.527883 3.042140 2.472084 1.394795 2.399640 10 H 4.274428 2.768447 2.720345 2.143485 3.376838 11 H 6.617139 5.108264 4.610371 3.388926 3.838403 12 O 7.925237 6.539466 5.564614 4.155724 3.665441 13 H 8.376650 7.066848 5.972440 4.593309 3.823750 14 H 6.899039 5.835030 4.535503 3.394442 2.141256 15 H 4.714021 3.963235 2.597403 2.145871 1.083436 16 H 2.464134 2.023811 1.006272 2.050793 2.500327 17 O 2.391312 1.210832 2.279828 2.932691 4.298991 18 H 1.089731 2.165335 2.640882 4.019233 4.794496 19 H 1.084724 2.122656 3.309514 4.601613 5.701863 20 H 1.090566 2.143666 2.776961 4.111748 4.953230 6 7 8 9 10 6 C 0.000000 7 C 1.387873 0.000000 8 C 2.395295 1.387278 0.000000 9 C 2.779540 2.412053 1.384739 0.000000 10 H 3.856015 3.386757 2.140803 1.076476 0.000000 11 H 3.368437 2.129107 1.080993 2.144535 2.475098 12 O 2.415379 1.363391 2.356338 3.635416 4.496009 13 H 2.450374 1.912512 3.160318 4.321441 5.265115 14 H 1.083414 2.147934 3.380903 3.862933 4.939410 15 H 2.134610 3.377111 3.840907 3.383572 4.275426 16 H 3.882624 4.686084 4.456577 3.332487 3.706133 17 O 5.296132 5.271554 4.226520 2.887220 2.205002 18 H 6.149773 6.783706 6.258257 4.938870 4.833900 19 H 6.974703 7.323454 6.502790 5.118246 4.655601 20 H 6.280108 6.849084 6.266212 4.941465 4.772343 11 12 13 14 15 11 H 0.000000 12 O 2.556784 0.000000 13 H 3.496045 0.960320 0.000000 14 H 4.265623 2.679621 2.299416 0.000000 15 H 4.921781 4.544776 4.533350 2.453839 0.000000 16 H 5.423620 6.033864 6.302632 4.555748 2.259018 17 O 4.679467 6.522283 7.183120 6.315615 4.790834 18 H 7.056725 8.141401 8.510928 6.867460 4.568070 19 H 7.102542 8.657729 9.181713 7.842959 5.738146 20 H 7.023976 8.197466 8.598465 7.028907 4.794148 16 17 18 19 20 16 H 0.000000 17 O 3.135616 0.000000 18 H 2.378287 3.166864 0.000000 19 H 3.507296 2.512342 1.778672 0.000000 20 H 2.645482 3.023109 1.767031 1.772116 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.945236 0.487542 0.025690 2 6 0 -2.605936 -0.217289 -0.004596 3 7 0 -1.537290 0.637988 -0.031276 4 6 0 -0.160865 0.333028 -0.018389 5 6 0 0.732816 1.399651 -0.005529 6 6 0 2.100321 1.184706 0.006666 7 6 0 2.596779 -0.111335 0.006422 8 6 0 1.710657 -1.178642 -0.007144 9 6 0 0.342103 -0.967924 -0.019809 10 1 0 -0.336890 -1.803183 -0.030398 11 1 0 2.108682 -2.183689 -0.007905 12 8 0 3.931188 -0.390676 0.018943 13 1 0 4.431210 0.429153 0.027415 14 1 0 2.779436 2.028793 0.016998 15 1 0 0.356364 2.415582 -0.004098 16 1 0 -1.757585 1.619826 -0.038106 17 8 0 -2.508694 -1.424124 0.009807 18 1 0 -4.004124 1.266466 -0.734128 19 1 0 -4.723870 -0.248693 -0.142579 20 1 0 -4.095980 0.949802 1.001869 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6434238 0.5500384 0.4793595 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.5940046830 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 3.50D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567371/Gau-6679.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 0.000000 0.000005 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -515.468279416 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005831 -0.000005335 0.000011651 2 6 0.000026103 0.000000613 0.000015826 3 7 -0.000065928 0.000001535 -0.000031515 4 6 0.000119915 -0.000026105 -0.000040150 5 6 -0.000086422 -0.000002698 -0.000074846 6 6 -0.000037050 0.000002912 0.000111615 7 6 0.000096877 -0.000010075 -0.000044782 8 6 -0.000055093 0.000009955 -0.000101209 9 6 -0.000043113 0.000018278 0.000147194 10 1 0.000023457 0.000003846 0.000002343 11 1 0.000015611 0.000000671 0.000018220 12 8 -0.000019173 -0.000025356 0.000024752 13 1 0.000020482 0.000009321 -0.000009174 14 1 0.000007289 -0.000008024 -0.000016837 15 1 0.000008371 -0.000003575 0.000004308 16 1 0.000008574 0.000008300 0.000003240 17 8 -0.000011451 0.000008272 -0.000016055 18 1 0.000002446 -0.000001311 -0.000005086 19 1 0.000000264 0.000007320 0.000006397 20 1 -0.000005327 0.000011456 -0.000005892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147194 RMS 0.000041551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091021 RMS 0.000023018 Search for a local minimum. Step number 12 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -4.61D-07 DEPred=-3.18D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.09D-02 DXMaxT set to 5.97D-01 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00338 0.01383 0.01936 0.01971 Eigenvalues --- 0.02081 0.02114 0.02119 0.02126 0.02129 Eigenvalues --- 0.02136 0.02144 0.02146 0.02224 0.04295 Eigenvalues --- 0.07184 0.07336 0.12509 0.15917 0.15998 Eigenvalues --- 0.16002 0.16009 0.16053 0.16233 0.16246 Eigenvalues --- 0.16668 0.21659 0.22039 0.22906 0.23939 Eigenvalues --- 0.24745 0.25355 0.25926 0.30436 0.32211 Eigenvalues --- 0.32471 0.32865 0.33306 0.33355 0.33669 Eigenvalues --- 0.35714 0.39590 0.41831 0.42300 0.44666 Eigenvalues --- 0.45472 0.45798 0.46761 0.47204 0.52040 Eigenvalues --- 0.52853 0.53695 0.58463 1.01218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.39633084D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37881 0.01397 -0.65850 0.35483 -0.08910 Iteration 1 RMS(Cart)= 0.00132661 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86057 0.00000 0.00002 0.00000 0.00002 2.86058 R2 2.05929 0.00001 0.00003 -0.00001 0.00002 2.05931 R3 2.04983 -0.00001 0.00004 -0.00004 0.00000 2.04983 R4 2.06087 0.00001 0.00010 -0.00006 0.00004 2.06091 R5 2.58707 -0.00002 -0.00017 0.00006 -0.00011 2.58696 R6 2.28814 0.00000 0.00003 -0.00001 0.00002 2.28816 R7 2.66425 0.00004 -0.00001 0.00006 0.00005 2.66430 R8 1.90158 0.00000 0.00004 -0.00002 0.00002 1.90160 R9 2.62972 -0.00006 -0.00008 -0.00007 -0.00015 2.62957 R10 2.63578 0.00009 0.00017 0.00006 0.00023 2.63601 R11 2.61604 0.00006 0.00007 0.00008 0.00016 2.61620 R12 2.04740 0.00000 0.00003 -0.00002 0.00000 2.04740 R13 2.62270 -0.00007 -0.00012 -0.00007 -0.00019 2.62251 R14 2.04736 0.00000 0.00005 -0.00004 0.00001 2.04737 R15 2.62158 0.00004 0.00008 0.00004 0.00013 2.62170 R16 2.57644 0.00002 0.00009 -0.00001 0.00007 2.57651 R17 2.61678 -0.00006 -0.00014 -0.00004 -0.00018 2.61660 R18 2.04278 0.00001 0.00006 -0.00003 0.00002 2.04280 R19 2.03425 -0.00002 0.00001 -0.00004 -0.00003 2.03422 R20 1.81474 0.00001 0.00004 -0.00001 0.00003 1.81477 A1 1.94623 0.00000 0.00011 0.00007 0.00017 1.94641 A2 1.89227 0.00000 0.00006 -0.00006 0.00000 1.89226 A3 1.91513 0.00001 -0.00002 -0.00006 -0.00008 1.91504 A4 1.91580 0.00000 0.00001 0.00005 0.00007 1.91586 A5 1.88985 0.00000 0.00001 -0.00002 0.00000 1.88985 A6 1.90427 0.00000 -0.00017 0.00001 -0.00016 1.90411 A7 1.98246 -0.00003 -0.00003 0.00000 -0.00003 1.98243 A8 2.13519 -0.00001 -0.00008 0.00002 -0.00006 2.13512 A9 2.16544 0.00004 0.00010 -0.00001 0.00009 2.16553 A10 2.24819 0.00008 0.00020 0.00008 0.00028 2.24847 A11 2.02507 -0.00003 0.00003 -0.00011 -0.00008 2.02499 A12 2.00959 -0.00005 -0.00025 0.00003 -0.00023 2.00936 A13 2.05021 -0.00003 -0.00011 0.00007 -0.00004 2.05017 A14 2.15771 0.00005 0.00009 -0.00001 0.00008 2.15779 A15 2.07526 -0.00002 0.00002 -0.00006 -0.00004 2.07522 A16 2.11234 0.00001 -0.00005 0.00007 0.00002 2.11237 A17 2.08932 0.00001 0.00006 0.00002 0.00007 2.08939 A18 2.08153 -0.00002 -0.00001 -0.00009 -0.00010 2.08143 A19 2.09249 0.00001 0.00006 -0.00005 0.00001 2.09250 A20 2.09245 -0.00002 -0.00003 -0.00007 -0.00010 2.09236 A21 2.09824 0.00001 -0.00003 0.00012 0.00009 2.09833 A22 2.08284 -0.00001 -0.00003 0.00001 -0.00002 2.08282 A23 2.14294 0.00001 -0.00002 0.00009 0.00007 2.14301 A24 2.05740 -0.00001 0.00005 -0.00010 -0.00005 2.05736 A25 2.11099 0.00001 0.00004 0.00001 0.00005 2.11104 A26 2.07159 -0.00003 -0.00018 -0.00003 -0.00021 2.07138 A27 2.10061 0.00001 0.00013 0.00002 0.00015 2.10076 A28 2.09245 0.00000 -0.00004 0.00001 -0.00003 2.09242 A29 2.09010 0.00000 -0.00008 -0.00003 -0.00011 2.08999 A30 2.10064 0.00001 0.00011 0.00002 0.00014 2.10078 A31 1.91217 -0.00001 -0.00024 0.00015 -0.00009 1.91208 D1 0.84693 0.00000 -0.00171 -0.00067 -0.00238 0.84455 D2 -2.30888 0.00000 -0.00171 -0.00065 -0.00236 -2.31124 D3 2.95803 0.00000 -0.00159 -0.00060 -0.00219 2.95584 D4 -0.19778 0.00000 -0.00159 -0.00058 -0.00217 -0.19995 D5 -1.24692 -0.00001 -0.00178 -0.00065 -0.00243 -1.24935 D6 1.88046 0.00000 -0.00178 -0.00063 -0.00241 1.87804 D7 3.10085 0.00000 -0.00048 0.00005 -0.00043 3.10042 D8 -0.01136 0.00000 0.00086 -0.00008 0.00078 -0.01058 D9 -0.02624 0.00000 -0.00048 0.00003 -0.00045 -0.02668 D10 -3.13845 0.00000 0.00086 -0.00010 0.00076 -3.13769 D11 -3.10356 -0.00001 -0.00070 -0.00030 -0.00100 -3.10456 D12 0.03967 -0.00001 -0.00078 -0.00027 -0.00106 0.03862 D13 0.00887 -0.00001 -0.00203 -0.00018 -0.00220 0.00667 D14 -3.13108 -0.00001 -0.00210 -0.00015 -0.00226 -3.13334 D15 -3.14082 0.00000 0.00004 -0.00017 -0.00013 -3.14095 D16 0.00174 0.00000 -0.00014 0.00005 -0.00009 0.00165 D17 -0.00078 0.00000 0.00012 -0.00020 -0.00008 -0.00086 D18 -3.14141 0.00000 -0.00007 0.00002 -0.00004 -3.14145 D19 3.14107 0.00000 -0.00014 0.00026 0.00012 3.14119 D20 -0.00091 0.00000 -0.00004 0.00008 0.00004 -0.00087 D21 0.00114 0.00000 -0.00022 0.00028 0.00006 0.00120 D22 -3.14084 0.00000 -0.00012 0.00011 -0.00001 -3.14085 D23 -0.00022 0.00000 -0.00001 0.00008 0.00007 -0.00015 D24 -3.14114 0.00000 -0.00020 0.00020 0.00000 -3.14115 D25 3.14041 0.00000 0.00017 -0.00014 0.00003 3.14044 D26 -0.00051 0.00000 -0.00002 -0.00002 -0.00004 -0.00055 D27 0.00086 0.00000 0.00000 -0.00004 -0.00004 0.00082 D28 -3.14082 0.00000 -0.00014 -0.00002 -0.00017 -3.14098 D29 -3.14141 0.00000 0.00019 -0.00016 0.00003 -3.14137 D30 0.00010 0.00000 0.00005 -0.00014 -0.00009 0.00001 D31 -0.00049 0.00000 -0.00010 0.00013 0.00002 -0.00047 D32 3.14085 0.00000 0.00007 -0.00003 0.00003 3.14088 D33 3.14118 0.00000 0.00003 0.00011 0.00014 3.14132 D34 -0.00067 0.00000 0.00020 -0.00004 0.00016 -0.00051 D35 -0.00002 0.00002 0.00137 0.00059 0.00196 0.00194 D36 3.14149 0.00001 0.00123 0.00061 0.00184 -3.13986 D37 -0.00051 0.00000 0.00022 -0.00025 -0.00004 -0.00055 D38 3.14147 0.00000 0.00012 -0.00008 0.00004 3.14151 D39 3.14133 0.00000 0.00004 -0.00009 -0.00005 3.14128 D40 0.00013 0.00000 -0.00006 0.00008 0.00003 0.00016 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005550 0.001800 NO RMS Displacement 0.001327 0.001200 NO Predicted change in Energy=-1.089655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021482 0.033456 0.016046 2 6 0 -0.009310 0.085488 1.528594 3 7 0 1.215280 -0.110051 2.108423 4 6 0 1.560852 -0.082205 3.475022 5 6 0 2.900137 -0.270581 3.802324 6 6 0 3.321071 -0.258060 5.121152 7 6 0 2.400059 -0.055002 6.139199 8 6 0 1.063271 0.132583 5.818986 9 6 0 0.638074 0.120360 4.501297 10 1 0 -0.401544 0.266833 4.263586 11 1 0 0.354847 0.289180 6.620352 12 8 0 2.749462 -0.030737 7.456874 13 1 0 3.695846 -0.170412 7.541077 14 1 0 4.368547 -0.406279 5.354881 15 1 0 3.628078 -0.428909 3.015640 16 1 0 1.981767 -0.272834 1.477075 17 8 0 -1.027594 0.296847 2.148727 18 1 0 0.562612 -0.841677 -0.342916 19 1 0 -1.000401 0.007337 -0.346860 20 1 0 0.515593 0.924498 -0.372903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513756 0.000000 3 N 2.413253 1.368962 0.000000 4 C 3.787817 2.506414 1.409889 0.000000 5 C 4.766025 3.709652 2.394538 1.391508 0.000000 6 C 6.085588 4.910798 3.678695 2.416411 1.384431 7 C 6.569510 5.204083 4.201653 2.793358 2.399487 8 C 5.896547 4.422682 3.721593 2.405803 2.757452 9 C 4.528269 3.042580 2.472266 1.394917 2.399651 10 H 4.274928 2.768920 2.720457 2.143516 3.376784 11 H 6.617657 5.108826 4.610556 3.389023 3.838373 12 O 7.925397 6.539789 5.564704 4.155790 3.665510 13 H 8.376671 7.067080 5.972485 4.593342 3.823802 14 H 6.898805 5.835061 4.535453 3.394414 2.141279 15 H 4.713692 3.963143 2.597366 2.145847 1.083438 16 H 2.463968 2.023718 1.006281 2.050683 2.500038 17 O 2.391289 1.210843 2.279840 2.933051 4.299235 18 H 1.089740 2.165474 2.640136 4.018697 4.793035 19 H 1.084724 2.122662 3.309295 4.601609 5.701505 20 H 1.090588 2.143630 2.777919 4.112486 4.954471 6 7 8 9 10 6 C 0.000000 7 C 1.387774 0.000000 8 C 2.395253 1.387345 0.000000 9 C 2.779549 2.412066 1.384646 0.000000 10 H 3.856008 3.386810 2.140788 1.076460 0.000000 11 H 3.368316 2.129051 1.081006 2.144553 2.475272 12 O 2.415370 1.363429 2.356394 3.635412 4.496051 13 H 2.450342 1.912498 3.160358 4.321433 5.265144 14 H 1.083422 2.147905 3.380919 3.862949 4.939410 15 H 2.134625 3.377049 3.840867 3.383637 4.275427 16 H 3.882428 4.685917 4.456477 3.332571 3.706218 17 O 5.296614 5.272235 4.227233 2.887938 2.205780 18 H 6.148638 6.783280 6.258504 4.939394 4.835106 19 H 6.974576 7.323658 6.503236 5.118789 4.656412 20 H 6.281225 6.849679 6.266304 4.941606 4.771864 11 12 13 14 15 11 H 0.000000 12 O 2.556618 0.000000 13 H 3.495888 0.960335 0.000000 14 H 4.265543 2.679709 2.299481 0.000000 15 H 4.921752 4.544785 4.533321 2.453743 0.000000 16 H 5.423654 6.033735 6.302434 4.555426 2.258734 17 O 4.680452 6.523027 7.183777 6.316023 4.790985 18 H 7.057556 8.141048 8.510294 6.865829 4.565891 19 H 7.103391 8.658012 9.181823 7.842609 5.737554 20 H 7.023893 8.198051 8.599065 7.030201 4.795988 16 17 18 19 20 16 H 0.000000 17 O 3.135587 0.000000 18 H 2.376963 3.167535 0.000000 19 H 3.506930 2.512471 1.778721 0.000000 20 H 2.646826 3.022249 1.767055 1.772032 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.945206 0.487885 0.026324 2 6 0 -2.606088 -0.217272 -0.004886 3 7 0 -1.537293 0.637743 -0.031047 4 6 0 -0.160827 0.332845 -0.018276 5 6 0 0.732713 1.399491 -0.006039 6 6 0 2.100325 1.184689 0.006157 7 6 0 2.596901 -0.111199 0.006459 8 6 0 1.710839 -1.178651 -0.006521 9 6 0 0.342344 -0.968159 -0.019165 10 1 0 -0.336628 -1.803421 -0.029259 11 1 0 2.109173 -2.183590 -0.006823 12 8 0 3.931364 -0.390476 0.018823 13 1 0 4.431261 0.429433 0.028544 14 1 0 2.779271 2.028928 0.015994 15 1 0 0.356249 2.415420 -0.005066 16 1 0 -1.757430 1.619637 -0.036252 17 8 0 -2.509232 -1.424161 0.008410 18 1 0 -4.003360 1.269143 -0.731164 19 1 0 -4.723927 -0.247636 -0.144637 20 1 0 -4.096616 0.947204 1.003812 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6435004 0.5499862 0.4793205 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.5827984135 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 3.50D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567371/Gau-6679.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 0.000002 0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -515.468279577 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000767 0.000002182 0.000001883 2 6 -0.000023061 0.000002129 0.000005356 3 7 0.000004516 0.000015622 -0.000007514 4 6 0.000035849 -0.000015601 -0.000005750 5 6 -0.000034528 0.000002276 -0.000023329 6 6 -0.000003587 -0.000004611 0.000034060 7 6 0.000042531 -0.000003584 -0.000002886 8 6 -0.000022810 0.000003007 -0.000022695 9 6 -0.000001710 0.000009352 0.000027585 10 1 0.000001219 0.000003571 0.000001859 11 1 0.000007055 0.000001080 0.000001768 12 8 -0.000006649 -0.000015431 -0.000011228 13 1 0.000004787 0.000002966 -0.000003586 14 1 0.000000942 -0.000008249 -0.000012535 15 1 0.000002957 -0.000004977 0.000001432 16 1 -0.000004059 -0.000007913 0.000003534 17 8 0.000011234 0.000004576 0.000004275 18 1 -0.000006704 0.000005849 0.000000243 19 1 -0.000003806 0.000005857 0.000004460 20 1 -0.000003409 0.000001898 0.000003068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042531 RMS 0.000013124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024516 RMS 0.000006778 Search for a local minimum. Step number 13 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -1.61D-07 DEPred=-1.09D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 7.35D-03 DXMaxT set to 5.97D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00314 0.01438 0.01931 0.01967 Eigenvalues --- 0.02016 0.02103 0.02117 0.02124 0.02128 Eigenvalues --- 0.02131 0.02138 0.02150 0.02234 0.03995 Eigenvalues --- 0.07181 0.07335 0.12665 0.14683 0.15998 Eigenvalues --- 0.16000 0.16012 0.16034 0.16178 0.16275 Eigenvalues --- 0.16680 0.21611 0.22037 0.22862 0.23876 Eigenvalues --- 0.24648 0.25359 0.25893 0.30441 0.32203 Eigenvalues --- 0.32473 0.32881 0.33310 0.33356 0.33695 Eigenvalues --- 0.35744 0.37344 0.40621 0.42147 0.42723 Eigenvalues --- 0.44704 0.45660 0.46141 0.47620 0.49856 Eigenvalues --- 0.53113 0.53507 0.61334 1.01263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.36138182D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.32006 -0.30756 -0.13644 0.16654 -0.04259 Iteration 1 RMS(Cart)= 0.00033179 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86058 0.00000 0.00000 -0.00001 -0.00001 2.86057 R2 2.05931 0.00000 0.00000 -0.00001 -0.00001 2.05930 R3 2.04983 0.00000 -0.00001 0.00001 0.00000 2.04983 R4 2.06091 0.00000 -0.00001 0.00001 0.00000 2.06091 R5 2.58696 0.00000 -0.00001 0.00001 0.00000 2.58696 R6 2.28816 -0.00001 0.00000 -0.00001 -0.00001 2.28815 R7 2.66430 0.00000 0.00002 -0.00002 0.00000 2.66430 R8 1.90160 0.00000 0.00000 0.00000 0.00000 1.90159 R9 2.62957 -0.00002 -0.00004 -0.00003 -0.00008 2.62949 R10 2.63601 0.00001 0.00005 0.00001 0.00006 2.63607 R11 2.61620 0.00002 0.00005 0.00001 0.00006 2.61625 R12 2.04740 0.00000 -0.00001 0.00001 0.00000 2.04740 R13 2.62251 -0.00002 -0.00005 -0.00001 -0.00006 2.62245 R14 2.04737 0.00000 -0.00001 0.00000 -0.00001 2.04736 R15 2.62170 0.00002 0.00003 0.00002 0.00006 2.62176 R16 2.57651 -0.00001 0.00001 -0.00003 -0.00002 2.57649 R17 2.61660 -0.00002 -0.00004 -0.00003 -0.00007 2.61653 R18 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R19 2.03422 0.00000 -0.00001 0.00001 0.00000 2.03421 R20 1.81477 0.00000 0.00000 0.00000 0.00000 1.81477 A1 1.94641 0.00000 0.00003 0.00005 0.00008 1.94648 A2 1.89226 0.00000 -0.00001 0.00001 0.00000 1.89226 A3 1.91504 0.00000 -0.00001 -0.00005 -0.00007 1.91498 A4 1.91586 0.00000 0.00002 0.00001 0.00003 1.91589 A5 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A6 1.90411 0.00000 -0.00002 -0.00001 -0.00003 1.90408 A7 1.98243 0.00000 0.00001 -0.00001 -0.00001 1.98243 A8 2.13512 0.00001 0.00000 0.00000 0.00001 2.13513 A9 2.16553 -0.00001 -0.00001 0.00001 0.00000 2.16553 A10 2.24847 -0.00002 0.00002 -0.00005 -0.00002 2.24845 A11 2.02499 0.00001 -0.00001 0.00005 0.00004 2.02503 A12 2.00936 0.00001 -0.00001 -0.00001 -0.00002 2.00934 A13 2.05017 0.00001 0.00004 0.00000 0.00004 2.05021 A14 2.15779 -0.00002 -0.00002 -0.00001 -0.00003 2.15776 A15 2.07522 0.00000 -0.00001 0.00001 0.00000 2.07522 A16 2.11237 0.00000 0.00002 0.00000 0.00001 2.11238 A17 2.08939 0.00001 0.00002 0.00003 0.00005 2.08944 A18 2.08143 -0.00001 -0.00004 -0.00002 -0.00006 2.08137 A19 2.09250 0.00000 -0.00001 0.00000 -0.00001 2.09249 A20 2.09236 -0.00001 -0.00004 -0.00003 -0.00007 2.09229 A21 2.09833 0.00001 0.00005 0.00004 0.00008 2.09841 A22 2.08282 0.00000 0.00000 0.00000 0.00000 2.08282 A23 2.14301 0.00001 0.00004 0.00002 0.00006 2.14307 A24 2.05736 -0.00001 -0.00004 -0.00002 -0.00006 2.05730 A25 2.11104 0.00000 0.00001 0.00000 0.00001 2.11105 A26 2.07138 0.00000 -0.00004 0.00000 -0.00004 2.07134 A27 2.10076 0.00000 0.00003 0.00000 0.00003 2.10079 A28 2.09242 0.00000 0.00000 -0.00001 -0.00001 2.09241 A29 2.08999 0.00000 -0.00003 0.00002 -0.00001 2.08998 A30 2.10078 0.00000 0.00003 -0.00002 0.00002 2.10079 A31 1.91208 0.00000 0.00002 -0.00003 -0.00001 1.91207 D1 0.84455 0.00000 -0.00042 -0.00039 -0.00081 0.84374 D2 -2.31124 0.00000 -0.00041 -0.00047 -0.00088 -2.31213 D3 2.95584 0.00000 -0.00038 -0.00035 -0.00073 2.95511 D4 -0.19995 0.00000 -0.00038 -0.00043 -0.00081 -0.20076 D5 -1.24935 0.00000 -0.00042 -0.00039 -0.00081 -1.25016 D6 1.87804 0.00000 -0.00041 -0.00047 -0.00088 1.87716 D7 3.10042 0.00000 -0.00003 -0.00007 -0.00009 3.10033 D8 -0.01058 0.00000 0.00007 -0.00019 -0.00013 -0.01071 D9 -0.02668 0.00000 -0.00004 0.00002 -0.00002 -0.02670 D10 -3.13769 0.00000 0.00006 -0.00011 -0.00005 -3.13774 D11 -3.10456 0.00000 -0.00025 0.00016 -0.00009 -3.10465 D12 0.03862 0.00000 -0.00026 0.00012 -0.00014 0.03847 D13 0.00667 0.00000 -0.00034 0.00029 -0.00006 0.00661 D14 -3.13334 0.00000 -0.00035 0.00024 -0.00011 -3.13345 D15 -3.14095 0.00000 -0.00005 0.00005 0.00000 -3.14094 D16 0.00165 0.00000 0.00001 -0.00003 -0.00002 0.00163 D17 -0.00086 0.00000 -0.00004 0.00009 0.00005 -0.00081 D18 -3.14145 0.00000 0.00001 0.00002 0.00003 -3.14142 D19 3.14119 0.00000 0.00008 -0.00012 -0.00004 3.14114 D20 -0.00087 0.00000 -0.00001 0.00005 0.00004 -0.00082 D21 0.00120 0.00000 0.00007 -0.00017 -0.00010 0.00111 D22 -3.14085 0.00000 -0.00002 0.00001 -0.00001 -3.14086 D23 -0.00015 0.00000 0.00001 -0.00001 0.00000 -0.00015 D24 -3.14115 0.00000 0.00004 -0.00009 -0.00005 -3.14120 D25 3.14044 0.00000 -0.00004 0.00007 0.00003 3.14047 D26 -0.00055 0.00000 -0.00001 -0.00002 -0.00003 -0.00058 D27 0.00082 0.00000 -0.00002 0.00000 -0.00001 0.00081 D28 -3.14098 0.00000 -0.00001 -0.00007 -0.00008 -3.14107 D29 -3.14137 0.00000 -0.00004 0.00009 0.00004 -3.14133 D30 0.00001 0.00000 -0.00004 0.00001 -0.00003 -0.00002 D31 -0.00047 0.00000 0.00005 -0.00008 -0.00003 -0.00050 D32 3.14088 0.00000 0.00001 -0.00002 -0.00001 3.14088 D33 3.14132 0.00000 0.00004 -0.00001 0.00003 3.14135 D34 -0.00051 0.00000 0.00001 0.00005 0.00006 -0.00045 D35 0.00194 0.00001 0.00039 0.00041 0.00080 0.00274 D36 -3.13986 0.00001 0.00039 0.00034 0.00073 -3.13912 D37 -0.00055 0.00000 -0.00007 0.00016 0.00009 -0.00046 D38 3.14151 0.00000 0.00001 -0.00001 0.00000 3.14151 D39 3.14128 0.00000 -0.00004 0.00010 0.00006 3.14135 D40 0.00016 0.00000 0.00005 -0.00007 -0.00003 0.00013 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001457 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-1.271474D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0847 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.369 -DE/DX = 0.0 ! ! R6 R(2,17) 1.2108 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4099 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0063 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3949 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3844 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0834 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3878 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3873 -DE/DX = 0.0 ! ! R16 R(7,12) 1.3634 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3846 -DE/DX = 0.0 ! ! R18 R(8,11) 1.081 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0765 -DE/DX = 0.0 ! ! R20 R(12,13) 0.9603 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.521 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.4187 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.724 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.7708 -DE/DX = 0.0 ! ! A5 A(18,1,20) 108.2806 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.0975 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5851 -DE/DX = 0.0 ! ! A8 A(1,2,17) 122.3336 -DE/DX = 0.0 ! ! A9 A(3,2,17) 124.0759 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.828 -DE/DX = 0.0 ! ! A11 A(2,3,16) 116.0234 -DE/DX = 0.0 ! ! A12 A(4,3,16) 115.1278 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.4662 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.6321 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.9016 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.0296 -DE/DX = 0.0 ! ! A17 A(4,5,15) 119.7132 -DE/DX = 0.0 ! ! A18 A(6,5,15) 119.2571 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.8915 -DE/DX = 0.0 ! ! A20 A(5,6,14) 119.8832 -DE/DX = 0.0 ! ! A21 A(7,6,14) 120.2253 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3368 -DE/DX = 0.0 ! ! A23 A(6,7,12) 122.7854 -DE/DX = 0.0 ! ! A24 A(8,7,12) 117.8778 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.9536 -DE/DX = 0.0 ! ! A26 A(7,8,11) 118.6815 -DE/DX = 0.0 ! ! A27 A(9,8,11) 120.3649 -DE/DX = 0.0 ! ! A28 A(4,9,8) 119.8868 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.7475 -DE/DX = 0.0 ! ! A30 A(8,9,10) 120.3657 -DE/DX = 0.0 ! ! A31 A(7,12,13) 109.554 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 48.3893 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) -132.4245 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 169.3573 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -11.4564 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -71.5824 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 107.6039 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.641 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -0.6063 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) -1.5289 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) -179.7762 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -177.8783 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 2.2126 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) 0.382 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) -179.527 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.9629 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) 0.0947 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -0.0494 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) -179.9918 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 179.9768 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -0.0496 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.069 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -179.9574 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0087 -DE/DX = 0.0 ! ! D24 D(4,5,6,14) -179.9744 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) 179.934 -DE/DX = 0.0 ! ! D26 D(15,5,6,14) -0.0317 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.047 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) -179.9651 -DE/DX = 0.0 ! ! D29 D(14,6,7,8) -179.9874 -DE/DX = 0.0 ! ! D30 D(14,6,7,12) 0.0006 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -0.0271 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 179.9594 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 179.9844 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) -0.0292 -DE/DX = 0.0 ! ! D35 D(6,7,12,13) 0.1112 -DE/DX = 0.0 ! ! D36 D(8,7,12,13) -179.9007 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) -0.0315 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 179.9951 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 179.9823 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 0.0089 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021482 0.033456 0.016046 2 6 0 -0.009310 0.085488 1.528594 3 7 0 1.215280 -0.110051 2.108423 4 6 0 1.560852 -0.082205 3.475022 5 6 0 2.900137 -0.270581 3.802324 6 6 0 3.321071 -0.258060 5.121152 7 6 0 2.400059 -0.055002 6.139199 8 6 0 1.063271 0.132583 5.818986 9 6 0 0.638074 0.120360 4.501297 10 1 0 -0.401544 0.266833 4.263586 11 1 0 0.354847 0.289180 6.620352 12 8 0 2.749462 -0.030737 7.456874 13 1 0 3.695846 -0.170412 7.541077 14 1 0 4.368547 -0.406279 5.354881 15 1 0 3.628078 -0.428909 3.015640 16 1 0 1.981767 -0.272834 1.477075 17 8 0 -1.027594 0.296847 2.148727 18 1 0 0.562612 -0.841677 -0.342916 19 1 0 -1.000401 0.007337 -0.346860 20 1 0 0.515593 0.924498 -0.372903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513756 0.000000 3 N 2.413253 1.368962 0.000000 4 C 3.787817 2.506414 1.409889 0.000000 5 C 4.766025 3.709652 2.394538 1.391508 0.000000 6 C 6.085588 4.910798 3.678695 2.416411 1.384431 7 C 6.569510 5.204083 4.201653 2.793358 2.399487 8 C 5.896547 4.422682 3.721593 2.405803 2.757452 9 C 4.528269 3.042580 2.472266 1.394917 2.399651 10 H 4.274928 2.768920 2.720457 2.143516 3.376784 11 H 6.617657 5.108826 4.610556 3.389023 3.838373 12 O 7.925397 6.539789 5.564704 4.155790 3.665510 13 H 8.376671 7.067080 5.972485 4.593342 3.823802 14 H 6.898805 5.835061 4.535453 3.394414 2.141279 15 H 4.713692 3.963143 2.597366 2.145847 1.083438 16 H 2.463968 2.023718 1.006281 2.050683 2.500038 17 O 2.391289 1.210843 2.279840 2.933051 4.299235 18 H 1.089740 2.165474 2.640136 4.018697 4.793035 19 H 1.084724 2.122662 3.309295 4.601609 5.701505 20 H 1.090588 2.143630 2.777919 4.112486 4.954471 6 7 8 9 10 6 C 0.000000 7 C 1.387774 0.000000 8 C 2.395253 1.387345 0.000000 9 C 2.779549 2.412066 1.384646 0.000000 10 H 3.856008 3.386810 2.140788 1.076460 0.000000 11 H 3.368316 2.129051 1.081006 2.144553 2.475272 12 O 2.415370 1.363429 2.356394 3.635412 4.496051 13 H 2.450342 1.912498 3.160358 4.321433 5.265144 14 H 1.083422 2.147905 3.380919 3.862949 4.939410 15 H 2.134625 3.377049 3.840867 3.383637 4.275427 16 H 3.882428 4.685917 4.456477 3.332571 3.706218 17 O 5.296614 5.272235 4.227233 2.887938 2.205780 18 H 6.148638 6.783280 6.258504 4.939394 4.835106 19 H 6.974576 7.323658 6.503236 5.118789 4.656412 20 H 6.281225 6.849679 6.266304 4.941606 4.771864 11 12 13 14 15 11 H 0.000000 12 O 2.556618 0.000000 13 H 3.495888 0.960335 0.000000 14 H 4.265543 2.679709 2.299481 0.000000 15 H 4.921752 4.544785 4.533321 2.453743 0.000000 16 H 5.423654 6.033735 6.302434 4.555426 2.258734 17 O 4.680452 6.523027 7.183777 6.316023 4.790985 18 H 7.057556 8.141048 8.510294 6.865829 4.565891 19 H 7.103391 8.658012 9.181823 7.842609 5.737554 20 H 7.023893 8.198051 8.599065 7.030201 4.795988 16 17 18 19 20 16 H 0.000000 17 O 3.135587 0.000000 18 H 2.376963 3.167535 0.000000 19 H 3.506930 2.512471 1.778721 0.000000 20 H 2.646826 3.022249 1.767055 1.772032 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.945206 0.487885 0.026324 2 6 0 -2.606088 -0.217272 -0.004886 3 7 0 -1.537293 0.637743 -0.031047 4 6 0 -0.160827 0.332845 -0.018276 5 6 0 0.732713 1.399491 -0.006039 6 6 0 2.100325 1.184689 0.006157 7 6 0 2.596901 -0.111199 0.006459 8 6 0 1.710839 -1.178651 -0.006521 9 6 0 0.342344 -0.968159 -0.019165 10 1 0 -0.336628 -1.803421 -0.029259 11 1 0 2.109173 -2.183590 -0.006823 12 8 0 3.931364 -0.390476 0.018823 13 1 0 4.431261 0.429433 0.028544 14 1 0 2.779271 2.028928 0.015994 15 1 0 0.356249 2.415420 -0.005066 16 1 0 -1.757430 1.619637 -0.036252 17 8 0 -2.509232 -1.424161 0.008410 18 1 0 -4.003360 1.269143 -0.731164 19 1 0 -4.723927 -0.247636 -0.144637 20 1 0 -4.096616 0.947204 1.003812 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6435004 0.5499862 0.4793205 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.65235 -19.59531 -14.78767 -10.65143 -10.60261 Alpha occ. eigenvalues -- -10.58828 -10.55226 -10.54842 -10.54735 -10.53952 Alpha occ. eigenvalues -- -10.53823 -1.18683 -1.17112 -1.05683 -0.95864 Alpha occ. eigenvalues -- -0.86454 -0.85418 -0.81837 -0.73242 -0.70294 Alpha occ. eigenvalues -- -0.66744 -0.63007 -0.60825 -0.57135 -0.54592 Alpha occ. eigenvalues -- -0.53896 -0.51564 -0.49934 -0.49799 -0.49448 Alpha occ. eigenvalues -- -0.47757 -0.46668 -0.46568 -0.45141 -0.42254 Alpha occ. eigenvalues -- -0.40705 -0.36248 -0.33334 -0.31575 -0.26028 Alpha virt. eigenvalues -- 0.01741 0.02771 0.04916 0.06026 0.08202 Alpha virt. eigenvalues -- 0.08615 0.10482 0.12019 0.13842 0.14420 Alpha virt. eigenvalues -- 0.15487 0.17114 0.20365 0.20970 0.21378 Alpha virt. eigenvalues -- 0.21822 0.24250 0.28264 0.28735 0.29638 Alpha virt. eigenvalues -- 0.30696 0.30833 0.32004 0.32916 0.33982 Alpha virt. eigenvalues -- 0.34895 0.35333 0.36296 0.37200 0.38437 Alpha virt. eigenvalues -- 0.39697 0.40481 0.40665 0.42641 0.43266 Alpha virt. eigenvalues -- 0.43643 0.44053 0.44725 0.45392 0.46149 Alpha virt. eigenvalues -- 0.46803 0.47778 0.48122 0.49860 0.50664 Alpha virt. eigenvalues -- 0.51363 0.51932 0.53213 0.53335 0.54537 Alpha virt. eigenvalues -- 0.54857 0.55553 0.57346 0.58878 0.61597 Alpha virt. eigenvalues -- 0.62775 0.64222 0.65220 0.66270 0.68207 Alpha virt. eigenvalues -- 0.68481 0.69750 0.70698 0.71147 0.71657 Alpha virt. eigenvalues -- 0.73261 0.75152 0.75494 0.77315 0.77850 Alpha virt. eigenvalues -- 0.78481 0.80347 0.81209 0.81925 0.82846 Alpha virt. eigenvalues -- 0.83200 0.85453 0.86783 0.87554 0.88376 Alpha virt. eigenvalues -- 0.88593 0.89147 0.91010 0.91436 0.94968 Alpha virt. eigenvalues -- 0.96089 0.98119 0.98989 0.99633 0.99984 Alpha virt. eigenvalues -- 1.03624 1.03998 1.04464 1.06545 1.07355 Alpha virt. eigenvalues -- 1.08521 1.09602 1.10667 1.10897 1.12215 Alpha virt. eigenvalues -- 1.15017 1.16100 1.17932 1.19752 1.19834 Alpha virt. eigenvalues -- 1.21465 1.25335 1.25777 1.26934 1.27256 Alpha virt. eigenvalues -- 1.28237 1.29460 1.31099 1.32834 1.33281 Alpha virt. eigenvalues -- 1.34336 1.34896 1.36287 1.37572 1.38140 Alpha virt. eigenvalues -- 1.39823 1.40291 1.40684 1.43572 1.45444 Alpha virt. eigenvalues -- 1.46053 1.47109 1.48375 1.49024 1.49852 Alpha virt. eigenvalues -- 1.53645 1.55831 1.57006 1.57951 1.58766 Alpha virt. eigenvalues -- 1.66718 1.67639 1.69645 1.71554 1.73012 Alpha virt. eigenvalues -- 1.75663 1.82098 1.86429 1.87940 1.88292 Alpha virt. eigenvalues -- 1.92754 1.95142 1.96061 1.97237 1.98445 Alpha virt. eigenvalues -- 2.03681 2.04826 2.06837 2.10153 2.13452 Alpha virt. eigenvalues -- 2.16365 2.17754 2.18326 2.18499 2.20732 Alpha virt. eigenvalues -- 2.22794 2.24215 2.27908 2.28214 2.30035 Alpha virt. eigenvalues -- 2.31959 2.33021 2.35536 2.36198 2.39324 Alpha virt. eigenvalues -- 2.40635 2.41369 2.43753 2.47060 2.47597 Alpha virt. eigenvalues -- 2.50377 2.51015 2.53438 2.55377 2.56489 Alpha virt. eigenvalues -- 2.58601 2.59107 2.61110 2.63963 2.66049 Alpha virt. eigenvalues -- 2.66353 2.67300 2.67520 2.71856 2.72336 Alpha virt. eigenvalues -- 2.72695 2.73842 2.75101 2.76189 2.76861 Alpha virt. eigenvalues -- 2.78544 2.79771 2.80642 2.82145 2.83369 Alpha virt. eigenvalues -- 2.84322 2.85993 2.86725 2.90606 2.91160 Alpha virt. eigenvalues -- 2.91835 2.92593 2.93265 2.94146 2.96262 Alpha virt. eigenvalues -- 2.97086 2.98460 2.99913 3.02141 3.02401 Alpha virt. eigenvalues -- 3.04464 3.05419 3.05605 3.06527 3.07603 Alpha virt. eigenvalues -- 3.08697 3.08925 3.09622 3.09944 3.11766 Alpha virt. eigenvalues -- 3.12344 3.12517 3.13062 3.14778 3.15759 Alpha virt. eigenvalues -- 3.17116 3.18090 3.21711 3.22647 3.23389 Alpha virt. eigenvalues -- 3.27250 3.27490 3.28577 3.29894 3.30169 Alpha virt. eigenvalues -- 3.30564 3.30823 3.31884 3.34119 3.35305 Alpha virt. eigenvalues -- 3.36504 3.38125 3.39489 3.39694 3.40474 Alpha virt. eigenvalues -- 3.41116 3.41638 3.42445 3.44412 3.47301 Alpha virt. eigenvalues -- 3.48155 3.50111 3.50349 3.54728 3.56736 Alpha virt. eigenvalues -- 3.57813 3.59495 3.60523 3.62727 3.65015 Alpha virt. eigenvalues -- 3.67150 3.67796 3.67956 3.69908 3.72024 Alpha virt. eigenvalues -- 3.73080 3.73288 3.74938 3.76103 3.77123 Alpha virt. eigenvalues -- 3.78300 3.80073 3.80499 3.81116 3.81885 Alpha virt. eigenvalues -- 3.82440 3.83518 3.84680 3.85035 3.86249 Alpha virt. eigenvalues -- 3.88682 3.89479 3.90111 3.91883 3.94107 Alpha virt. eigenvalues -- 3.95642 3.97165 3.97748 3.99493 4.01737 Alpha virt. eigenvalues -- 4.03870 4.04770 4.05233 4.07296 4.08068 Alpha virt. eigenvalues -- 4.10690 4.11440 4.12863 4.14676 4.15127 Alpha virt. eigenvalues -- 4.17986 4.19360 4.20031 4.22095 4.23665 Alpha virt. eigenvalues -- 4.23877 4.25509 4.27320 4.27888 4.30042 Alpha virt. eigenvalues -- 4.30991 4.32351 4.33666 4.33758 4.36042 Alpha virt. eigenvalues -- 4.37541 4.39935 4.43322 4.50091 4.50538 Alpha virt. eigenvalues -- 4.54830 4.57467 4.62588 4.64083 4.65617 Alpha virt. eigenvalues -- 4.67910 4.68092 4.69375 4.72070 4.73453 Alpha virt. eigenvalues -- 4.74598 4.76435 4.78192 4.78687 4.83213 Alpha virt. eigenvalues -- 4.84013 4.85020 4.89444 4.96268 4.97505 Alpha virt. eigenvalues -- 4.98593 4.99995 5.00712 5.02520 5.05235 Alpha virt. eigenvalues -- 5.07600 5.08217 5.09849 5.12155 5.14072 Alpha virt. eigenvalues -- 5.18492 5.20429 5.21262 5.22659 5.29335 Alpha virt. eigenvalues -- 5.29870 5.30569 5.31560 5.33214 5.37451 Alpha virt. eigenvalues -- 5.37921 5.39490 5.44386 5.53437 5.56415 Alpha virt. eigenvalues -- 5.57043 5.61562 5.66483 5.69338 5.70888 Alpha virt. eigenvalues -- 5.75244 5.79724 5.84077 5.86445 5.90553 Alpha virt. eigenvalues -- 5.90958 5.94462 6.01764 6.04358 6.20805 Alpha virt. eigenvalues -- 6.22313 6.25234 6.35652 6.41718 6.43697 Alpha virt. eigenvalues -- 6.43751 6.52503 6.60147 6.63129 6.66095 Alpha virt. eigenvalues -- 6.77415 6.79482 6.81899 6.86606 6.94374 Alpha virt. eigenvalues -- 7.06010 7.10551 7.12573 7.27154 7.41537 Alpha virt. eigenvalues -- 8.61460 9.97971 12.16435 12.42411 12.72782 Alpha virt. eigenvalues -- 12.83078 13.10759 13.44106 13.52381 13.79590 Alpha virt. eigenvalues -- 15.54293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027652 0.339669 -0.096387 -0.000942 -0.000754 0.000052 2 C 0.339669 4.501756 0.335311 -0.039327 0.004578 0.000567 3 N -0.096387 0.335311 6.538168 0.374223 -0.065591 0.004886 4 C -0.000942 -0.039327 0.374223 4.903524 0.433777 -0.028678 5 C -0.000754 0.004578 -0.065591 0.433777 5.207596 0.275429 6 C 0.000052 0.000567 0.004886 -0.028678 0.275429 5.280694 7 C -0.000017 -0.000406 -0.000313 -0.041785 0.001382 0.406321 8 C 0.000163 0.001215 0.003209 -0.076199 -0.053892 -0.025231 9 C 0.002448 -0.016006 -0.066940 0.471576 -0.046228 -0.033532 10 H 0.001007 -0.003744 -0.004618 -0.048578 0.005378 -0.002226 11 H 0.000000 0.000039 -0.000102 0.009841 -0.004386 0.012673 12 O 0.000000 0.000000 -0.000002 -0.001096 0.014075 -0.092108 13 H 0.000000 0.000000 -0.000002 -0.000352 0.004403 -0.006304 14 H 0.000000 0.000014 -0.000110 0.006971 -0.035947 0.425322 15 H -0.000029 -0.000058 -0.006820 -0.060368 0.416173 -0.024341 16 H 0.001908 -0.021766 0.370475 -0.062102 0.005853 0.001484 17 O -0.069444 0.726449 -0.128355 -0.015322 0.000372 0.000133 18 H 0.387311 -0.045112 0.008815 0.000915 0.000077 0.000000 19 H 0.390727 -0.039216 0.007335 0.000053 0.000011 -0.000002 20 H 0.387334 -0.034367 0.002451 0.000388 0.000076 -0.000006 7 8 9 10 11 12 1 C -0.000017 0.000163 0.002448 0.001007 0.000000 0.000000 2 C -0.000406 0.001215 -0.016006 -0.003744 0.000039 0.000000 3 N -0.000313 0.003209 -0.066940 -0.004618 -0.000102 -0.000002 4 C -0.041785 -0.076199 0.471576 -0.048578 0.009841 -0.001096 5 C 0.001382 -0.053892 -0.046228 0.005378 -0.004386 0.014075 6 C 0.406321 -0.025231 -0.033532 -0.002226 0.012673 -0.092108 7 C 4.775425 0.464183 -0.060023 0.007858 -0.067129 0.396822 8 C 0.464183 5.040921 0.453774 -0.038654 0.425668 -0.060747 9 C -0.060023 0.453774 5.041728 0.424505 -0.047498 0.003626 10 H 0.007858 -0.038654 0.424505 0.484554 -0.009233 -0.000069 11 H -0.067129 0.425668 -0.047498 -0.009233 0.554008 0.004929 12 O 0.396822 -0.060747 0.003626 -0.000069 0.004929 7.743014 13 H -0.047020 0.003092 -0.000600 0.000030 -0.000910 0.343342 14 H -0.058446 0.005200 -0.000558 0.000030 -0.000316 -0.005262 15 H 0.004918 -0.000442 0.005145 -0.000272 0.000056 -0.000093 16 H -0.000120 0.000099 0.001130 -0.000398 0.000026 0.000000 17 O -0.000212 0.003859 -0.005171 0.022344 0.000013 0.000000 18 H 0.000001 -0.000011 -0.000408 -0.000112 0.000000 0.000000 19 H 0.000001 -0.000009 -0.000093 0.000033 0.000000 0.000000 20 H 0.000001 -0.000011 -0.000194 -0.000060 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000029 0.001908 -0.069444 0.387311 2 C 0.000000 0.000014 -0.000058 -0.021766 0.726449 -0.045112 3 N -0.000002 -0.000110 -0.006820 0.370475 -0.128355 0.008815 4 C -0.000352 0.006971 -0.060368 -0.062102 -0.015322 0.000915 5 C 0.004403 -0.035947 0.416173 0.005853 0.000372 0.000077 6 C -0.006304 0.425322 -0.024341 0.001484 0.000133 0.000000 7 C -0.047020 -0.058446 0.004918 -0.000120 -0.000212 0.000001 8 C 0.003092 0.005200 -0.000442 0.000099 0.003859 -0.000011 9 C -0.000600 -0.000558 0.005145 0.001130 -0.005171 -0.000408 10 H 0.000030 0.000030 -0.000272 -0.000398 0.022344 -0.000112 11 H -0.000910 -0.000316 0.000056 0.000026 0.000013 0.000000 12 O 0.343342 -0.005262 -0.000093 0.000000 0.000000 0.000000 13 H 0.447116 0.003350 -0.000005 0.000000 0.000000 0.000000 14 H 0.003350 0.582105 -0.009997 -0.000059 0.000000 0.000000 15 H -0.000005 -0.009997 0.583684 0.004088 -0.000023 -0.000017 16 H 0.000000 -0.000059 0.004088 0.488591 0.004797 -0.002183 17 O 0.000000 0.000000 -0.000023 0.004797 7.818897 0.001909 18 H 0.000000 0.000000 -0.000017 -0.002183 0.001909 0.603766 19 H 0.000000 0.000000 0.000003 -0.000209 0.007346 -0.025497 20 H 0.000000 0.000000 0.000012 -0.001066 0.000763 -0.040593 19 20 1 C 0.390727 0.387334 2 C -0.039216 -0.034367 3 N 0.007335 0.002451 4 C 0.000053 0.000388 5 C 0.000011 0.000076 6 C -0.000002 -0.000006 7 C 0.000001 0.000001 8 C -0.000009 -0.000011 9 C -0.000093 -0.000194 10 H 0.000033 -0.000060 11 H 0.000000 0.000000 12 O 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000003 0.000012 16 H -0.000209 -0.001066 17 O 0.007346 0.000763 18 H -0.025497 -0.040593 19 H 0.536554 -0.018732 20 H -0.018732 0.571728 Mulliken charges: 1 1 C -0.370697 2 C 0.290403 3 N -0.275632 4 C 0.173480 5 C -0.162382 6 C -0.195132 7 C 0.218559 8 C -0.146188 9 C -0.126681 10 H 0.162225 11 H 0.122319 12 O -0.346431 13 H 0.253862 14 H 0.087702 15 H 0.088386 16 H 0.209452 17 O -0.368353 18 H 0.111139 19 H 0.141696 20 H 0.132274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014412 2 C 0.290403 3 N -0.066180 4 C 0.173480 5 C -0.073996 6 C -0.107430 7 C 0.218559 8 C -0.023869 9 C 0.035543 12 O -0.092570 17 O -0.368353 Electronic spatial extent (au): = 2227.2198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0013 Y= 4.7711 Z= 0.0265 Tot= 4.7712 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2065 YY= -61.3628 ZZ= -67.6091 XY= -2.5987 XZ= 0.0412 YZ= 0.1109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1863 YY= 0.0300 ZZ= -6.2162 XY= -2.5987 XZ= 0.0412 YZ= 0.1109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5303 YYY= 7.6689 ZZZ= 0.6712 XYY= 12.6246 XXY= 51.1078 XXZ= 0.7219 XZZ= -5.7361 YZZ= -1.7820 YYZ= -0.4270 XYZ= -0.0176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2086.7581 YYYY= -407.8172 ZZZZ= -76.9362 XXXY= 92.9866 XXXZ= 2.6720 YYYX= -23.3767 YYYZ= -0.6159 ZZZX= -1.7432 ZZZY= 0.3515 XXYY= -470.6101 XXZZ= -414.7128 YYZZ= -91.7795 XXYZ= 2.4569 YYXZ= 1.6598 ZZXY= -1.8308 N-N= 5.735827984135D+02 E-N=-2.349580815330D+03 KE= 5.126390458172D+02 B after Tr= 0.003801 -0.075101 0.000715 Rot= 0.999838 -0.003687 0.000400 -0.017623 Ang= -2.06 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 O,7,B11,8,A10,9,D9,0 H,12,B12,7,A11,8,D10,0 H,6,B13,7,A12,8,D11,0 H,5,B14,4,A13,9,D12,0 H,3,B15,4,A14,5,D13,0 O,2,B16,3,A15,4,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.51375577 B2=1.36896209 B3=1.4098889 B4=1.39150835 B5=1.38443123 B6=1.38777367 B7=1.38734544 B8=1.3949171 B9=1.07646043 B10=1.08100566 B11=1.36342896 B12=0.96033508 B13=1.08342206 B14=1.08343828 B15=1.0062814 B16=1.21084289 B17=1.08974038 B18=1.08472378 B19=1.09058757 A1=113.5851062 A2=128.82803355 A3=117.46621919 A4=121.0296296 A5=119.89149277 A6=119.33680508 A7=118.90162483 A8=119.74753247 A9=120.36490566 A10=117.87777514 A11=109.55399871 A12=120.2253353 A13=119.71322569 A14=115.1278422 A15=124.0759006 A16=111.52099974 A17=108.41866156 A18=109.7239834 D1=177.64096229 D2=-177.8783186 D3=-179.96291376 D4=-0.00866737 D5=0.04697727 D6=-0.04942864 D7=-179.95741617 D8=179.98232646 D9=179.984362 D10=-179.90069981 D11=-179.98741216 D12=-179.99184393 D13=0.38200445 D14=-1.52893398 D15=48.38925722 D16=169.35734189 D17=-71.58235232 1\1\GINC-COMPUTE-0-45\FOpt\RM062X\CC-pVTZ\C8H9N1O2\ZDANOVSKAIA\25-May- 2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\6. Acetominophen (C8H9O2N)\\0,1\C,0.0185834253,0.0529420196,0.0170939982\C,-0.012208037 5,0.1049731669,1.5296419084\N,1.212381369,-0.0905655649,2.1094717051\C ,1.5579540556,-0.0627196644,3.4760699762\C,2.8972386664,-0.2510952188, 3.8033723847\C,3.3181728812,-0.2385742738,5.1222004418\C,2.3971606653, -0.0355160714,6.1402474017\C,1.0603723289,0.1520681836,5.8200342584\C, 0.6351761225,0.1398453506,4.5023457738\H,-0.4044419936,0.2863184691,4. 2646340453\H,0.3519490314,0.3086654668,6.6213999421\O,2.7465633998,-0. 0112514636,7.4579224352\H,3.6929482154,-0.1509264097,7.5421255244\H,4. 3656484626,-0.3867932677,5.3559297663\H,3.6251801901,-0.409423208,3.01 66882768\H,1.9788690936,-0.2533482297,1.4781234462\O,-1.0304918795,0.3 16332764,2.1497754789\H,0.5597140135,-0.8221912625,-0.3418677321\H,-1. 0032987754,0.0268223696,-0.3458112295\H,0.5126945498,0.9439833517,-0.3 71854312\\Version=EM64L-G09RevD.01\State=1-A\HF=-515.4682796\RMSD=6.96 0e-09\RMSF=1.312e-05\Dipole=1.6555226,-0.3019391,-0.8316881\Quadrupole =-0.6784161,-4.5321717,5.2105877,-0.5167962,0.7108833,0.3866707\PG=C01 [X(C8H9N1O2)]\\@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 7 hours 48 minutes 36.3 seconds. File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 12:25:02 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567371/Gau-6679.chk" -------------------------- 6. Acetominophen (C8H9O2N) -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0214816292,0.0334564376,0.0160456172 C,0,-0.0093098336,0.085487585,1.5285935274 N,0,1.2152795729,-0.1100511468,2.1084233241 C,0,1.5608522594,-0.0822052463,3.4750215951 C,0,2.9001368703,-0.2705808008,3.8023240037 C,0,3.3210710851,-0.2580598557,5.1211520608 C,0,2.4000588691,-0.0550016533,6.1391990207 C,0,1.0632705327,0.1325826017,5.8189858774 C,0,0.6380743263,0.1203597687,4.5012973928 H,0,-0.4015437897,0.2668328872,4.2635856642 H,0,0.3548472353,0.2891798849,6.6203515611 O,0,2.7494616037,-0.0307370456,7.4568740542 H,0,3.6958464193,-0.1704119916,7.5410771434 H,0,4.3685466665,-0.4062788497,5.3548813853 H,0,3.628078394,-0.42890879,3.0156398958 H,0,1.9817672975,-0.2728338117,1.4770750652 O,0,-1.0275936757,0.2968471821,2.1487270978 H,0,0.5626122174,-0.8416768444,-0.3429161131 H,0,-1.0004005715,0.0073367876,-0.3468596105 H,0,0.5155927537,0.9244977698,-0.372902693 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0847 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.369 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.2108 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4099 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0063 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3915 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3949 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3844 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.0834 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3878 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3873 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.3634 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3846 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.081 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0765 calculate D2E/DX2 analytically ! ! R20 R(12,13) 0.9603 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 111.521 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 108.4187 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.724 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 109.7708 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 108.2806 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 109.0975 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5851 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 122.3336 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 124.0759 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 128.828 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 116.0234 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 115.1278 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.4662 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 123.6321 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.9016 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.0296 calculate D2E/DX2 analytically ! ! A17 A(4,5,15) 119.7132 calculate D2E/DX2 analytically ! ! A18 A(6,5,15) 119.2571 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.8915 calculate D2E/DX2 analytically ! ! A20 A(5,6,14) 119.8832 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 120.2253 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.3368 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 122.7854 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 117.8778 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.9536 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 118.6815 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 120.3649 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 119.8868 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.7475 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 120.3657 calculate D2E/DX2 analytically ! ! A31 A(7,12,13) 109.554 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 48.3893 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) -132.4245 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 169.3573 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) -11.4564 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -71.5824 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) 107.6039 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 177.641 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) -0.6063 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) -1.5289 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,16) -179.7762 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -177.8783 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 2.2126 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,5) 0.382 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,9) -179.527 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -179.9629 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,15) 0.0947 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) -0.0494 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,15) -179.9918 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 179.9768 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) -0.0496 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 0.069 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) -179.9574 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0087 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,14) -179.9744 calculate D2E/DX2 analytically ! ! D25 D(15,5,6,7) 179.934 calculate D2E/DX2 analytically ! ! D26 D(15,5,6,14) -0.0317 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.047 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) -179.9651 calculate D2E/DX2 analytically ! ! D29 D(14,6,7,8) -179.9874 calculate D2E/DX2 analytically ! ! D30 D(14,6,7,12) 0.0006 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -0.0271 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) 179.9594 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,9) 179.9844 calculate D2E/DX2 analytically ! ! D34 D(12,7,8,11) -0.0292 calculate D2E/DX2 analytically ! ! D35 D(6,7,12,13) 0.1112 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,13) -179.9007 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) -0.0315 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) 179.9951 calculate D2E/DX2 analytically ! ! D39 D(11,8,9,4) 179.9823 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,10) 0.0089 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.021482 0.033456 0.016046 2 6 0 -0.009310 0.085488 1.528594 3 7 0 1.215280 -0.110051 2.108423 4 6 0 1.560852 -0.082205 3.475022 5 6 0 2.900137 -0.270581 3.802324 6 6 0 3.321071 -0.258060 5.121152 7 6 0 2.400059 -0.055002 6.139199 8 6 0 1.063271 0.132583 5.818986 9 6 0 0.638074 0.120360 4.501297 10 1 0 -0.401544 0.266833 4.263586 11 1 0 0.354847 0.289180 6.620352 12 8 0 2.749462 -0.030737 7.456874 13 1 0 3.695846 -0.170412 7.541077 14 1 0 4.368547 -0.406279 5.354881 15 1 0 3.628078 -0.428909 3.015640 16 1 0 1.981767 -0.272834 1.477075 17 8 0 -1.027594 0.296847 2.148727 18 1 0 0.562612 -0.841677 -0.342916 19 1 0 -1.000401 0.007337 -0.346860 20 1 0 0.515593 0.924498 -0.372903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513756 0.000000 3 N 2.413253 1.368962 0.000000 4 C 3.787817 2.506414 1.409889 0.000000 5 C 4.766025 3.709652 2.394538 1.391508 0.000000 6 C 6.085588 4.910798 3.678695 2.416411 1.384431 7 C 6.569510 5.204083 4.201653 2.793358 2.399487 8 C 5.896547 4.422682 3.721593 2.405803 2.757452 9 C 4.528269 3.042580 2.472266 1.394917 2.399651 10 H 4.274928 2.768920 2.720457 2.143516 3.376784 11 H 6.617657 5.108826 4.610556 3.389023 3.838373 12 O 7.925397 6.539789 5.564704 4.155790 3.665510 13 H 8.376671 7.067080 5.972485 4.593342 3.823802 14 H 6.898805 5.835061 4.535453 3.394414 2.141279 15 H 4.713692 3.963143 2.597366 2.145847 1.083438 16 H 2.463968 2.023718 1.006281 2.050683 2.500038 17 O 2.391289 1.210843 2.279840 2.933051 4.299235 18 H 1.089740 2.165474 2.640136 4.018697 4.793035 19 H 1.084724 2.122662 3.309295 4.601609 5.701505 20 H 1.090588 2.143630 2.777919 4.112486 4.954471 6 7 8 9 10 6 C 0.000000 7 C 1.387774 0.000000 8 C 2.395253 1.387345 0.000000 9 C 2.779549 2.412066 1.384646 0.000000 10 H 3.856008 3.386810 2.140788 1.076460 0.000000 11 H 3.368316 2.129051 1.081006 2.144553 2.475272 12 O 2.415370 1.363429 2.356394 3.635412 4.496051 13 H 2.450342 1.912498 3.160358 4.321433 5.265144 14 H 1.083422 2.147905 3.380919 3.862949 4.939410 15 H 2.134625 3.377049 3.840867 3.383637 4.275427 16 H 3.882428 4.685917 4.456477 3.332571 3.706218 17 O 5.296614 5.272235 4.227233 2.887938 2.205780 18 H 6.148638 6.783280 6.258504 4.939394 4.835106 19 H 6.974576 7.323658 6.503236 5.118789 4.656412 20 H 6.281225 6.849679 6.266304 4.941606 4.771864 11 12 13 14 15 11 H 0.000000 12 O 2.556618 0.000000 13 H 3.495888 0.960335 0.000000 14 H 4.265543 2.679709 2.299481 0.000000 15 H 4.921752 4.544785 4.533321 2.453743 0.000000 16 H 5.423654 6.033735 6.302434 4.555426 2.258734 17 O 4.680452 6.523027 7.183777 6.316023 4.790985 18 H 7.057556 8.141048 8.510294 6.865829 4.565891 19 H 7.103391 8.658012 9.181823 7.842609 5.737554 20 H 7.023893 8.198051 8.599065 7.030201 4.795988 16 17 18 19 20 16 H 0.000000 17 O 3.135587 0.000000 18 H 2.376963 3.167535 0.000000 19 H 3.506930 2.512471 1.778721 0.000000 20 H 2.646826 3.022249 1.767055 1.772032 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.945206 0.487885 0.026324 2 6 0 -2.606088 -0.217272 -0.004886 3 7 0 -1.537293 0.637743 -0.031047 4 6 0 -0.160827 0.332845 -0.018276 5 6 0 0.732713 1.399491 -0.006039 6 6 0 2.100325 1.184689 0.006157 7 6 0 2.596901 -0.111199 0.006459 8 6 0 1.710839 -1.178651 -0.006521 9 6 0 0.342344 -0.968159 -0.019165 10 1 0 -0.336628 -1.803421 -0.029259 11 1 0 2.109173 -2.183590 -0.006823 12 8 0 3.931364 -0.390476 0.018823 13 1 0 4.431261 0.429433 0.028544 14 1 0 2.779271 2.028928 0.015994 15 1 0 0.356249 2.415420 -0.005066 16 1 0 -1.757430 1.619637 -0.036252 17 8 0 -2.509232 -1.424161 0.008410 18 1 0 -4.003360 1.269143 -0.731164 19 1 0 -4.723927 -0.247636 -0.144637 20 1 0 -4.096616 0.947204 1.003812 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6435004 0.5499862 0.4793205 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.5827984135 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 3.50D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567371/Gau-6679.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -515.468279577 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 456 NBasis= 456 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 456 NOA= 40 NOB= 40 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.33704706D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 3 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.64D-14 1.59D-09 XBig12= 9.45D+01 6.54D+00. AX will form 32 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 61 vectors produced by pass 1 Test12= 2.64D-14 1.59D-09 XBig12= 1.08D+01 7.68D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 60 vectors produced by pass 2 Test12= 2.64D-14 1.59D-09 XBig12= 2.02D-01 7.01D-02. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 60 vectors produced by pass 3 Test12= 2.64D-14 1.59D-09 XBig12= 1.84D-03 5.04D-03. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 60 vectors produced by pass 4 Test12= 2.64D-14 1.59D-09 XBig12= 1.22D-05 3.85D-04. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 60 vectors produced by pass 5 Test12= 2.64D-14 1.59D-09 XBig12= 6.62D-08 3.71D-05. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 48 vectors produced by pass 6 Test12= 2.64D-14 1.59D-09 XBig12= 3.24D-10 2.33D-06. 18 vectors produced by pass 7 Test12= 2.64D-14 1.59D-09 XBig12= 1.37D-12 9.67D-08. 3 vectors produced by pass 8 Test12= 2.64D-14 1.59D-09 XBig12= 7.28D-15 7.85D-09. 2 vectors produced by pass 9 Test12= 2.64D-14 1.59D-09 XBig12= 3.76D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 435 with 63 vectors. Isotropic polarizability for W= 0.000000 105.07 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.65235 -19.59531 -14.78767 -10.65143 -10.60261 Alpha occ. eigenvalues -- -10.58828 -10.55226 -10.54842 -10.54735 -10.53952 Alpha occ. eigenvalues -- -10.53824 -1.18683 -1.17112 -1.05683 -0.95864 Alpha occ. eigenvalues -- -0.86454 -0.85418 -0.81837 -0.73242 -0.70294 Alpha occ. eigenvalues -- -0.66744 -0.63007 -0.60825 -0.57135 -0.54592 Alpha occ. eigenvalues -- -0.53896 -0.51564 -0.49934 -0.49799 -0.49448 Alpha occ. eigenvalues -- -0.47758 -0.46669 -0.46568 -0.45141 -0.42254 Alpha occ. eigenvalues -- -0.40705 -0.36248 -0.33334 -0.31575 -0.26028 Alpha virt. eigenvalues -- 0.01741 0.02771 0.04916 0.06026 0.08202 Alpha virt. eigenvalues -- 0.08615 0.10482 0.12019 0.13842 0.14420 Alpha virt. eigenvalues -- 0.15487 0.17114 0.20365 0.20970 0.21378 Alpha virt. eigenvalues -- 0.21822 0.24250 0.28264 0.28735 0.29638 Alpha virt. eigenvalues -- 0.30696 0.30833 0.32004 0.32916 0.33982 Alpha virt. eigenvalues -- 0.34895 0.35333 0.36296 0.37200 0.38437 Alpha virt. eigenvalues -- 0.39697 0.40481 0.40665 0.42641 0.43266 Alpha virt. eigenvalues -- 0.43643 0.44053 0.44725 0.45392 0.46149 Alpha virt. eigenvalues -- 0.46803 0.47778 0.48122 0.49860 0.50664 Alpha virt. eigenvalues -- 0.51363 0.51932 0.53213 0.53335 0.54537 Alpha virt. eigenvalues -- 0.54857 0.55553 0.57346 0.58878 0.61597 Alpha virt. eigenvalues -- 0.62775 0.64222 0.65220 0.66270 0.68207 Alpha virt. eigenvalues -- 0.68481 0.69750 0.70698 0.71147 0.71657 Alpha virt. eigenvalues -- 0.73261 0.75152 0.75494 0.77315 0.77850 Alpha virt. eigenvalues -- 0.78481 0.80347 0.81209 0.81925 0.82846 Alpha virt. eigenvalues -- 0.83200 0.85453 0.86783 0.87554 0.88376 Alpha virt. eigenvalues -- 0.88593 0.89147 0.91010 0.91436 0.94968 Alpha virt. eigenvalues -- 0.96089 0.98119 0.98989 0.99633 0.99984 Alpha virt. eigenvalues -- 1.03624 1.03998 1.04464 1.06545 1.07355 Alpha virt. eigenvalues -- 1.08521 1.09602 1.10667 1.10897 1.12215 Alpha virt. eigenvalues -- 1.15017 1.16100 1.17932 1.19752 1.19834 Alpha virt. eigenvalues -- 1.21465 1.25335 1.25777 1.26934 1.27256 Alpha virt. eigenvalues -- 1.28237 1.29460 1.31099 1.32834 1.33281 Alpha virt. eigenvalues -- 1.34336 1.34896 1.36287 1.37572 1.38140 Alpha virt. eigenvalues -- 1.39823 1.40291 1.40684 1.43572 1.45444 Alpha virt. eigenvalues -- 1.46053 1.47109 1.48375 1.49024 1.49852 Alpha virt. eigenvalues -- 1.53645 1.55831 1.57006 1.57951 1.58766 Alpha virt. eigenvalues -- 1.66718 1.67639 1.69645 1.71554 1.73012 Alpha virt. eigenvalues -- 1.75663 1.82098 1.86429 1.87940 1.88292 Alpha virt. eigenvalues -- 1.92754 1.95142 1.96061 1.97237 1.98445 Alpha virt. eigenvalues -- 2.03681 2.04826 2.06837 2.10153 2.13452 Alpha virt. eigenvalues -- 2.16365 2.17754 2.18326 2.18499 2.20732 Alpha virt. eigenvalues -- 2.22794 2.24215 2.27908 2.28214 2.30035 Alpha virt. eigenvalues -- 2.31959 2.33021 2.35535 2.36198 2.39324 Alpha virt. eigenvalues -- 2.40635 2.41369 2.43753 2.47060 2.47597 Alpha virt. eigenvalues -- 2.50377 2.51015 2.53438 2.55377 2.56489 Alpha virt. eigenvalues -- 2.58601 2.59107 2.61110 2.63963 2.66049 Alpha virt. eigenvalues -- 2.66353 2.67300 2.67520 2.71856 2.72336 Alpha virt. eigenvalues -- 2.72695 2.73842 2.75101 2.76189 2.76861 Alpha virt. eigenvalues -- 2.78544 2.79771 2.80642 2.82145 2.83369 Alpha virt. eigenvalues -- 2.84322 2.85993 2.86725 2.90606 2.91160 Alpha virt. eigenvalues -- 2.91835 2.92593 2.93265 2.94146 2.96262 Alpha virt. eigenvalues -- 2.97086 2.98460 2.99913 3.02141 3.02401 Alpha virt. eigenvalues -- 3.04464 3.05419 3.05605 3.06527 3.07603 Alpha virt. eigenvalues -- 3.08697 3.08925 3.09622 3.09944 3.11766 Alpha virt. eigenvalues -- 3.12344 3.12517 3.13062 3.14778 3.15759 Alpha virt. eigenvalues -- 3.17116 3.18090 3.21711 3.22647 3.23389 Alpha virt. eigenvalues -- 3.27250 3.27490 3.28577 3.29894 3.30169 Alpha virt. eigenvalues -- 3.30564 3.30823 3.31884 3.34119 3.35305 Alpha virt. eigenvalues -- 3.36504 3.38125 3.39489 3.39694 3.40474 Alpha virt. eigenvalues -- 3.41116 3.41638 3.42445 3.44412 3.47301 Alpha virt. eigenvalues -- 3.48155 3.50111 3.50349 3.54728 3.56736 Alpha virt. eigenvalues -- 3.57813 3.59495 3.60523 3.62727 3.65015 Alpha virt. eigenvalues -- 3.67150 3.67796 3.67956 3.69908 3.72024 Alpha virt. eigenvalues -- 3.73080 3.73288 3.74938 3.76103 3.77123 Alpha virt. eigenvalues -- 3.78300 3.80073 3.80499 3.81116 3.81885 Alpha virt. eigenvalues -- 3.82440 3.83518 3.84680 3.85035 3.86249 Alpha virt. eigenvalues -- 3.88682 3.89479 3.90111 3.91883 3.94107 Alpha virt. eigenvalues -- 3.95642 3.97165 3.97748 3.99493 4.01737 Alpha virt. eigenvalues -- 4.03870 4.04770 4.05233 4.07296 4.08068 Alpha virt. eigenvalues -- 4.10690 4.11440 4.12863 4.14676 4.15127 Alpha virt. eigenvalues -- 4.17986 4.19360 4.20031 4.22095 4.23665 Alpha virt. eigenvalues -- 4.23877 4.25509 4.27320 4.27888 4.30042 Alpha virt. eigenvalues -- 4.30991 4.32351 4.33666 4.33758 4.36042 Alpha virt. eigenvalues -- 4.37541 4.39935 4.43322 4.50091 4.50538 Alpha virt. eigenvalues -- 4.54830 4.57467 4.62588 4.64083 4.65617 Alpha virt. eigenvalues -- 4.67910 4.68092 4.69375 4.72070 4.73453 Alpha virt. eigenvalues -- 4.74598 4.76435 4.78192 4.78687 4.83213 Alpha virt. eigenvalues -- 4.84013 4.85020 4.89444 4.96268 4.97505 Alpha virt. eigenvalues -- 4.98593 4.99995 5.00712 5.02520 5.05235 Alpha virt. eigenvalues -- 5.07600 5.08217 5.09849 5.12155 5.14072 Alpha virt. eigenvalues -- 5.18492 5.20429 5.21262 5.22659 5.29335 Alpha virt. eigenvalues -- 5.29870 5.30569 5.31560 5.33214 5.37451 Alpha virt. eigenvalues -- 5.37921 5.39490 5.44386 5.53437 5.56415 Alpha virt. eigenvalues -- 5.57043 5.61562 5.66483 5.69338 5.70888 Alpha virt. eigenvalues -- 5.75244 5.79724 5.84077 5.86445 5.90553 Alpha virt. eigenvalues -- 5.90958 5.94462 6.01764 6.04358 6.20805 Alpha virt. eigenvalues -- 6.22313 6.25234 6.35652 6.41718 6.43697 Alpha virt. eigenvalues -- 6.43751 6.52503 6.60147 6.63129 6.66095 Alpha virt. eigenvalues -- 6.77415 6.79482 6.81899 6.86606 6.94374 Alpha virt. eigenvalues -- 7.06010 7.10551 7.12573 7.27154 7.41537 Alpha virt. eigenvalues -- 8.61460 9.97971 12.16435 12.42411 12.72782 Alpha virt. eigenvalues -- 12.83078 13.10759 13.44106 13.52381 13.79590 Alpha virt. eigenvalues -- 15.54293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027652 0.339669 -0.096387 -0.000942 -0.000754 0.000052 2 C 0.339669 4.501757 0.335311 -0.039327 0.004578 0.000567 3 N -0.096387 0.335311 6.538168 0.374223 -0.065591 0.004886 4 C -0.000942 -0.039327 0.374223 4.903524 0.433778 -0.028678 5 C -0.000754 0.004578 -0.065591 0.433778 5.207594 0.275429 6 C 0.000052 0.000567 0.004886 -0.028678 0.275429 5.280693 7 C -0.000017 -0.000406 -0.000313 -0.041785 0.001382 0.406321 8 C 0.000163 0.001215 0.003209 -0.076199 -0.053892 -0.025231 9 C 0.002448 -0.016006 -0.066940 0.471575 -0.046228 -0.033532 10 H 0.001007 -0.003744 -0.004618 -0.048578 0.005378 -0.002226 11 H 0.000000 0.000039 -0.000102 0.009841 -0.004386 0.012673 12 O 0.000000 0.000000 -0.000002 -0.001096 0.014075 -0.092108 13 H 0.000000 0.000000 -0.000002 -0.000352 0.004403 -0.006304 14 H 0.000000 0.000014 -0.000110 0.006971 -0.035947 0.425322 15 H -0.000029 -0.000058 -0.006820 -0.060368 0.416173 -0.024341 16 H 0.001908 -0.021766 0.370475 -0.062102 0.005853 0.001484 17 O -0.069444 0.726449 -0.128355 -0.015322 0.000372 0.000133 18 H 0.387311 -0.045112 0.008815 0.000915 0.000077 0.000000 19 H 0.390727 -0.039216 0.007335 0.000053 0.000011 -0.000002 20 H 0.387334 -0.034367 0.002451 0.000388 0.000076 -0.000006 7 8 9 10 11 12 1 C -0.000017 0.000163 0.002448 0.001007 0.000000 0.000000 2 C -0.000406 0.001215 -0.016006 -0.003744 0.000039 0.000000 3 N -0.000313 0.003209 -0.066940 -0.004618 -0.000102 -0.000002 4 C -0.041785 -0.076199 0.471575 -0.048578 0.009841 -0.001096 5 C 0.001382 -0.053892 -0.046228 0.005378 -0.004386 0.014075 6 C 0.406321 -0.025231 -0.033532 -0.002226 0.012673 -0.092108 7 C 4.775426 0.464182 -0.060023 0.007858 -0.067129 0.396822 8 C 0.464182 5.040922 0.453774 -0.038654 0.425668 -0.060747 9 C -0.060023 0.453774 5.041727 0.424505 -0.047498 0.003626 10 H 0.007858 -0.038654 0.424505 0.484554 -0.009233 -0.000069 11 H -0.067129 0.425668 -0.047498 -0.009233 0.554007 0.004929 12 O 0.396822 -0.060747 0.003626 -0.000069 0.004929 7.743015 13 H -0.047020 0.003092 -0.000600 0.000030 -0.000910 0.343342 14 H -0.058446 0.005200 -0.000558 0.000030 -0.000316 -0.005262 15 H 0.004918 -0.000442 0.005145 -0.000272 0.000056 -0.000093 16 H -0.000120 0.000099 0.001130 -0.000398 0.000026 0.000000 17 O -0.000212 0.003859 -0.005171 0.022344 0.000013 0.000000 18 H 0.000001 -0.000011 -0.000408 -0.000112 0.000000 0.000000 19 H 0.000001 -0.000009 -0.000093 0.000033 0.000000 0.000000 20 H 0.000001 -0.000011 -0.000194 -0.000060 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000029 0.001908 -0.069444 0.387311 2 C 0.000000 0.000014 -0.000058 -0.021766 0.726449 -0.045112 3 N -0.000002 -0.000110 -0.006820 0.370475 -0.128355 0.008815 4 C -0.000352 0.006971 -0.060368 -0.062102 -0.015322 0.000915 5 C 0.004403 -0.035947 0.416173 0.005853 0.000372 0.000077 6 C -0.006304 0.425322 -0.024341 0.001484 0.000133 0.000000 7 C -0.047020 -0.058446 0.004918 -0.000120 -0.000212 0.000001 8 C 0.003092 0.005200 -0.000442 0.000099 0.003859 -0.000011 9 C -0.000600 -0.000558 0.005145 0.001130 -0.005171 -0.000408 10 H 0.000030 0.000030 -0.000272 -0.000398 0.022344 -0.000112 11 H -0.000910 -0.000316 0.000056 0.000026 0.000013 0.000000 12 O 0.343342 -0.005262 -0.000093 0.000000 0.000000 0.000000 13 H 0.447115 0.003350 -0.000005 0.000000 0.000000 0.000000 14 H 0.003350 0.582105 -0.009997 -0.000059 0.000000 0.000000 15 H -0.000005 -0.009997 0.583684 0.004088 -0.000023 -0.000017 16 H 0.000000 -0.000059 0.004088 0.488591 0.004797 -0.002183 17 O 0.000000 0.000000 -0.000023 0.004797 7.818897 0.001909 18 H 0.000000 0.000000 -0.000017 -0.002183 0.001909 0.603766 19 H 0.000000 0.000000 0.000003 -0.000209 0.007346 -0.025497 20 H 0.000000 0.000000 0.000012 -0.001066 0.000763 -0.040593 19 20 1 C 0.390727 0.387334 2 C -0.039216 -0.034367 3 N 0.007335 0.002451 4 C 0.000053 0.000388 5 C 0.000011 0.000076 6 C -0.000002 -0.000006 7 C 0.000001 0.000001 8 C -0.000009 -0.000011 9 C -0.000093 -0.000194 10 H 0.000033 -0.000060 11 H 0.000000 0.000000 12 O 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000003 0.000012 16 H -0.000209 -0.001066 17 O 0.007346 0.000763 18 H -0.025497 -0.040593 19 H 0.536554 -0.018732 20 H -0.018732 0.571728 Mulliken charges: 1 1 C -0.370697 2 C 0.290403 3 N -0.275631 4 C 0.173480 5 C -0.162380 6 C -0.195132 7 C 0.218558 8 C -0.146189 9 C -0.126681 10 H 0.162225 11 H 0.122319 12 O -0.346432 13 H 0.253862 14 H 0.087702 15 H 0.088386 16 H 0.209452 17 O -0.368353 18 H 0.111139 19 H 0.141696 20 H 0.132274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014412 2 C 0.290403 3 N -0.066179 4 C 0.173480 5 C -0.073995 6 C -0.107430 7 C 0.218558 8 C -0.023870 9 C 0.035544 12 O -0.092569 17 O -0.368353 APT charges: 1 1 C -0.106396 2 C 1.198980 3 N -0.913762 4 C 0.352178 5 C -0.046696 6 C -0.115000 7 C 0.538012 8 C -0.089710 9 C -0.058732 10 H 0.125954 11 H 0.060255 12 O -0.778271 13 H 0.298839 14 H 0.037057 15 H 0.037360 16 H 0.173957 17 O -0.769247 18 H 0.010763 19 H 0.033567 20 H 0.010893 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.051172 2 C 1.198980 3 N -0.739805 4 C 0.352178 5 C -0.009337 6 C -0.077943 7 C 0.538012 8 C -0.029456 9 C 0.067222 12 O -0.479432 17 O -0.769247 Electronic spatial extent (au): = 2227.2198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0013 Y= 4.7711 Z= 0.0265 Tot= 4.7712 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2066 YY= -61.3628 ZZ= -67.6090 XY= -2.5987 XZ= 0.0412 YZ= 0.1109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1862 YY= 0.0300 ZZ= -6.2162 XY= -2.5987 XZ= 0.0412 YZ= 0.1109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5303 YYY= 7.6689 ZZZ= 0.6712 XYY= 12.6246 XXY= 51.1078 XXZ= 0.7219 XZZ= -5.7361 YZZ= -1.7820 YYZ= -0.4269 XYZ= -0.0176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2086.7579 YYYY= -407.8171 ZZZZ= -76.9362 XXXY= 92.9866 XXXZ= 2.6721 YYYX= -23.3767 YYYZ= -0.6159 ZZZX= -1.7432 ZZZY= 0.3515 XXYY= -470.6100 XXZZ= -414.7127 YYZZ= -91.7795 XXYZ= 2.4569 YYXZ= 1.6598 ZZXY= -1.8308 N-N= 5.735827984135D+02 E-N=-2.349580821813D+03 KE= 5.126390479438D+02 Exact polarizability: 152.672 1.467 106.137 0.135 0.063 56.399 Approx polarizability: 165.806 2.775 150.516 0.341 0.057 78.260 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.9810 -7.6263 -0.0005 0.0004 0.0009 8.6953 Low frequencies --- 37.1332 65.3867 104.1504 Diagonal vibrational polarizability: 29.1999337 3.8939077 99.8009728 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 -- 37.0455 64.8757 103.5291 Red. masses -- 5.4854 2.9031 1.1685 Frc consts -- 0.0044 0.0072 0.0074 IR Inten -- 1.6441 3.1358 1.0734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.00 0.27 0.00 0.00 0.06 2 6 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.01 3 7 0.00 0.00 0.23 0.00 0.00 -0.11 0.00 0.00 0.01 4 6 0.00 0.00 0.14 0.00 0.00 -0.11 0.00 0.00 -0.03 5 6 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 -0.02 6 6 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.01 7 6 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.01 8 6 0.00 0.00 0.19 0.00 0.00 0.03 0.00 0.00 -0.02 9 6 0.00 0.00 0.28 0.00 0.00 -0.05 0.00 0.00 -0.04 10 1 0.00 0.00 0.43 0.00 0.00 -0.06 0.00 0.00 -0.05 11 1 0.00 0.00 0.29 0.00 0.00 0.09 0.00 0.00 -0.02 12 8 0.00 0.00 -0.10 0.00 0.00 0.16 0.00 0.00 0.05 13 1 0.01 0.00 -0.29 0.00 0.00 0.15 0.00 0.00 0.08 14 1 0.00 0.00 -0.32 0.00 0.00 -0.06 0.00 0.00 0.00 15 1 0.00 0.00 -0.20 0.00 0.00 -0.19 0.00 0.00 -0.03 16 1 0.00 0.00 0.38 0.00 0.00 -0.02 -0.01 0.00 0.06 17 8 -0.01 0.00 -0.35 0.00 0.00 -0.11 0.01 0.00 -0.05 18 1 -0.02 0.01 0.03 -0.02 0.29 0.57 -0.19 -0.38 -0.32 19 1 -0.01 0.01 0.02 -0.01 0.07 0.03 -0.03 -0.09 0.60 20 1 0.03 -0.01 0.02 0.05 -0.38 0.45 0.24 0.49 -0.13 4 5 6 A A A Frequencies -- 161.3966 180.1255 285.1175 Red. masses -- 5.0098 4.8868 1.1078 Frc consts -- 0.0769 0.0934 0.0531 IR Inten -- 3.6278 0.2150 103.7365 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.26 0.01 -0.01 0.01 -0.11 0.00 0.00 0.00 2 6 -0.08 0.00 0.00 -0.01 0.00 0.10 0.00 0.00 -0.01 3 7 0.03 -0.15 -0.02 0.00 0.00 0.33 0.00 0.00 -0.01 4 6 0.02 -0.17 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 5 6 -0.05 -0.11 0.01 0.00 0.00 -0.14 0.00 0.00 0.01 6 6 -0.05 0.01 0.01 0.00 0.00 -0.19 0.00 0.00 -0.01 7 6 0.05 0.05 0.00 0.01 0.00 -0.07 0.00 0.00 0.00 8 6 0.13 -0.03 0.00 0.01 0.00 -0.20 0.00 0.00 0.02 9 6 0.10 -0.14 0.00 0.01 0.00 -0.13 0.00 0.00 0.01 10 1 0.15 -0.18 0.00 0.01 -0.01 -0.12 0.00 0.00 0.03 11 1 0.21 0.00 0.00 0.01 0.00 -0.22 0.00 0.00 0.06 12 8 0.09 0.20 -0.01 0.00 0.01 0.25 0.00 0.00 -0.08 13 1 -0.01 0.26 -0.01 0.00 0.01 0.43 -0.01 -0.01 0.99 14 1 -0.12 0.06 0.02 0.00 0.00 -0.23 0.00 0.00 -0.08 15 1 -0.14 -0.14 0.01 0.00 -0.01 -0.15 0.00 0.00 0.00 16 1 0.11 -0.13 -0.01 0.01 0.00 0.34 0.00 0.00 -0.02 17 8 -0.27 -0.02 -0.01 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.20 0.25 -0.01 0.17 0.09 -0.05 -0.01 0.00 0.00 19 1 -0.11 0.42 0.05 0.02 0.03 -0.37 0.00 0.00 0.01 20 1 0.17 0.32 0.00 -0.23 -0.09 -0.10 0.01 0.00 0.01 7 8 9 A A A Frequencies -- 318.0082 323.7510 386.1821 Red. masses -- 7.2516 4.0008 5.8653 Frc consts -- 0.4321 0.2471 0.5154 IR Inten -- 6.1301 0.9470 1.1121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.29 0.14 -0.01 0.00 0.00 -0.04 2 6 -0.11 -0.17 0.00 0.12 -0.13 0.00 0.00 0.00 0.11 3 7 -0.05 -0.13 -0.01 0.06 -0.08 0.01 0.00 0.00 0.20 4 6 0.05 0.19 0.00 0.02 0.03 0.01 0.00 0.00 -0.28 5 6 0.12 0.17 0.00 -0.05 0.08 0.00 0.00 0.00 -0.24 6 6 0.16 0.11 0.00 -0.06 0.07 0.00 0.00 0.00 0.22 7 6 0.12 0.07 0.00 -0.14 0.05 0.00 -0.01 0.00 0.26 8 6 0.03 0.15 0.00 -0.10 0.02 0.00 0.00 0.00 0.20 9 6 0.06 0.21 0.00 -0.07 0.02 0.00 0.00 0.00 -0.21 10 1 0.02 0.23 0.00 -0.11 0.05 0.00 0.00 0.00 -0.28 11 1 -0.02 0.13 0.00 -0.05 0.04 -0.01 0.00 0.00 0.26 12 8 0.07 -0.24 0.00 -0.17 -0.05 0.00 0.00 0.00 -0.18 13 1 0.30 -0.38 0.00 -0.09 -0.09 0.00 0.00 0.00 -0.11 14 1 0.18 0.09 0.00 -0.03 0.04 -0.01 0.00 0.00 0.29 15 1 0.19 0.20 0.00 -0.10 0.06 0.00 0.00 0.00 -0.34 16 1 -0.22 -0.16 -0.02 -0.03 -0.10 0.01 0.00 0.00 0.37 17 8 -0.34 -0.18 0.01 0.07 -0.14 0.00 0.00 -0.01 0.00 18 1 0.01 -0.02 0.00 0.54 0.16 0.00 0.14 -0.02 -0.07 19 1 -0.12 0.04 0.01 0.06 0.39 -0.03 0.03 0.01 -0.16 20 1 -0.01 -0.02 0.01 0.42 0.18 0.00 -0.17 0.03 -0.08 10 11 12 A A A Frequencies -- 426.5225 431.8059 514.7295 Red. masses -- 3.0429 3.9008 4.3736 Frc consts -- 0.3261 0.4285 0.6827 IR Inten -- 1.1835 8.9628 24.4434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.01 0.00 0.02 -0.14 0.00 2 6 0.00 0.00 0.01 -0.01 0.06 0.00 0.10 0.09 -0.03 3 7 0.00 0.00 0.02 0.01 -0.01 0.00 0.20 -0.03 0.04 4 6 0.00 0.00 -0.01 -0.02 -0.15 0.00 0.19 -0.03 -0.01 5 6 0.00 0.00 0.21 -0.10 -0.09 0.01 0.08 0.07 0.00 6 6 0.00 0.00 -0.21 -0.04 0.18 -0.01 0.04 0.09 0.01 7 6 0.00 -0.01 0.01 0.02 0.19 0.00 -0.15 0.03 -0.01 8 6 0.00 -0.01 0.22 0.09 0.15 0.01 -0.01 -0.08 0.00 9 6 0.00 0.00 -0.22 0.07 -0.12 -0.01 0.02 -0.09 0.00 10 1 0.00 0.01 -0.45 0.20 -0.23 -0.01 -0.09 0.00 0.02 11 1 -0.01 -0.01 0.44 0.30 0.23 0.02 0.13 -0.02 0.02 12 8 0.00 0.01 0.00 -0.07 -0.23 0.00 -0.20 0.05 0.00 13 1 -0.01 0.01 -0.11 0.29 -0.45 0.00 -0.19 0.04 0.00 14 1 0.01 -0.01 -0.44 -0.18 0.30 -0.02 0.15 0.00 0.04 15 1 0.00 0.00 0.46 -0.26 -0.15 0.01 -0.03 0.03 0.03 16 1 0.00 0.00 -0.08 0.12 0.01 0.00 0.24 -0.02 -0.26 17 8 0.00 0.00 -0.01 0.07 0.07 0.00 -0.21 0.07 0.00 18 1 0.01 0.00 0.00 -0.09 0.01 0.00 -0.35 -0.16 0.01 19 1 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.31 -0.46 0.05 20 1 -0.01 0.00 -0.01 -0.08 0.01 0.00 -0.11 -0.23 0.02 13 14 15 A A A Frequencies -- 526.6619 531.7205 619.1685 Red. masses -- 1.4454 1.9320 2.1881 Frc consts -- 0.2362 0.3218 0.4942 IR Inten -- 20.5038 55.1018 3.2761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.05 0.02 0.03 2 6 -0.01 -0.01 -0.06 0.00 0.00 -0.09 -0.01 -0.01 0.27 3 7 -0.02 0.00 0.13 -0.01 0.00 0.04 0.00 -0.02 -0.07 4 6 -0.02 0.00 -0.10 -0.01 0.00 0.17 0.03 0.01 0.02 5 6 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.01 0.03 0.00 6 6 -0.01 -0.01 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 7 6 0.01 0.00 -0.07 0.00 0.00 0.19 -0.02 -0.01 0.03 8 6 0.00 0.01 0.01 0.00 0.00 -0.03 0.02 -0.03 -0.02 9 6 0.00 0.01 0.01 0.00 0.00 -0.04 0.03 0.00 0.03 10 1 0.01 0.00 0.16 0.01 0.00 -0.35 0.01 0.02 -0.06 11 1 -0.01 0.00 0.15 0.00 0.00 -0.39 0.03 -0.02 -0.13 12 8 0.02 0.00 0.01 0.01 0.00 -0.04 -0.03 0.00 0.00 13 1 0.02 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.00 14 1 -0.02 0.00 0.22 0.00 0.00 -0.37 0.03 -0.02 -0.06 15 1 0.00 0.00 0.22 0.00 0.00 -0.38 0.01 0.03 -0.02 16 1 -0.02 0.00 -0.88 -0.01 0.00 -0.54 0.01 -0.03 -0.59 17 8 0.02 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 -0.11 18 1 -0.06 0.05 0.05 -0.11 0.05 0.06 0.31 -0.13 -0.16 19 1 -0.05 0.05 0.06 -0.03 0.02 0.10 0.01 0.02 -0.26 20 1 0.13 -0.02 0.04 0.16 -0.04 0.05 -0.49 0.23 -0.14 16 17 18 A A A Frequencies -- 642.3928 666.8253 737.7091 Red. masses -- 5.5153 5.3987 3.5106 Frc consts -- 1.3410 1.4144 1.1257 IR Inten -- 0.8278 2.9692 0.0637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.12 0.00 -0.21 0.11 0.00 0.00 0.00 0.01 2 6 -0.10 -0.03 -0.11 -0.11 -0.08 -0.05 0.00 0.00 0.02 3 7 -0.01 -0.10 0.03 -0.02 -0.07 0.01 0.00 0.00 -0.03 4 6 0.11 0.06 0.00 0.07 -0.05 0.00 0.00 0.00 0.28 5 6 -0.06 0.22 0.00 0.27 -0.10 0.00 0.00 0.00 -0.13 6 6 -0.10 -0.03 0.00 0.30 0.12 0.01 0.00 0.00 0.13 7 6 -0.08 -0.06 -0.01 -0.06 0.05 -0.01 0.00 0.00 -0.27 8 6 0.20 -0.22 0.01 -0.12 0.07 0.00 0.00 0.00 0.13 9 6 0.27 0.07 -0.01 -0.13 -0.12 -0.01 0.00 0.00 -0.15 10 1 0.16 0.16 0.02 -0.13 -0.13 0.00 0.00 0.00 -0.37 11 1 0.23 -0.20 0.05 0.01 0.12 0.02 -0.01 0.00 0.47 12 8 -0.14 -0.03 0.00 -0.11 0.09 0.00 0.00 0.00 0.03 13 1 -0.09 -0.06 0.00 -0.17 0.12 0.00 0.00 0.00 0.04 14 1 0.06 -0.17 0.03 0.36 0.07 0.02 -0.01 0.00 0.43 15 1 -0.02 0.24 0.00 0.22 -0.12 0.00 0.00 0.00 -0.46 16 1 0.00 -0.09 0.20 -0.01 -0.06 0.07 0.00 0.00 -0.13 17 8 0.15 -0.01 0.04 0.14 -0.07 0.02 0.00 0.00 -0.01 18 1 -0.25 0.19 0.07 -0.10 0.16 0.04 0.02 -0.01 -0.01 19 1 -0.35 0.24 0.10 -0.41 0.31 0.04 0.01 0.00 -0.01 20 1 0.01 0.07 0.06 -0.04 0.13 0.02 -0.02 0.01 -0.01 19 20 21 A A A Frequencies -- 809.8852 824.9873 875.8280 Red. masses -- 4.9090 1.3672 1.5941 Frc consts -- 1.8971 0.5483 0.7205 IR Inten -- 21.0039 22.2310 49.1870 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 7 -0.20 0.24 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 4 6 -0.11 0.02 0.00 0.00 0.00 -0.06 0.00 0.00 0.09 5 6 0.11 -0.16 0.00 0.00 0.00 0.11 0.00 0.00 -0.02 6 6 0.10 -0.04 0.00 0.00 0.00 0.11 0.00 0.00 -0.04 7 6 -0.03 0.02 0.00 0.00 0.00 -0.06 0.00 0.00 0.12 8 6 0.17 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.13 9 6 0.18 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 -0.09 10 1 0.35 -0.11 0.00 0.00 0.00 0.23 0.00 0.00 0.56 11 1 0.31 0.02 0.01 0.00 0.00 0.28 -0.01 0.00 0.77 12 8 -0.23 0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 13 1 -0.15 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.04 14 1 0.12 -0.06 0.00 0.00 0.00 -0.69 0.00 0.00 0.16 15 1 0.24 -0.12 -0.01 0.01 0.00 -0.60 0.00 0.00 0.11 16 1 -0.25 0.23 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.03 17 8 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.37 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.27 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.4658 945.0333 984.4161 Red. masses -- 5.2890 1.3828 6.0297 Frc consts -- 2.4103 0.7276 3.4427 IR Inten -- 5.5930 0.1811 7.8345 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.00 0.00 0.00 0.00 -0.21 0.13 0.01 2 6 -0.05 -0.02 0.01 0.00 0.00 0.00 0.24 -0.13 -0.02 3 7 -0.12 0.19 0.00 0.00 0.00 0.01 0.17 0.35 0.00 4 6 0.03 0.01 0.00 0.00 0.00 -0.04 0.08 0.03 0.01 5 6 -0.04 0.24 0.00 0.00 0.00 0.13 -0.03 -0.07 0.00 6 6 0.06 0.23 0.00 0.00 0.00 -0.12 -0.12 -0.08 0.00 7 6 -0.03 0.02 0.01 0.00 0.00 0.03 0.01 0.02 0.00 8 6 0.02 -0.27 -0.01 0.00 0.00 -0.01 0.01 0.04 0.00 9 6 -0.11 -0.29 -0.01 0.00 0.00 0.02 -0.01 -0.05 0.00 10 1 -0.26 -0.19 0.02 0.00 0.00 -0.12 0.03 -0.08 -0.02 11 1 0.26 -0.19 0.04 0.00 0.00 0.05 0.10 0.08 0.02 12 8 0.16 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 13 1 0.16 -0.03 0.00 0.00 0.00 0.01 0.06 -0.04 0.00 14 1 0.17 0.15 0.01 0.00 -0.01 0.65 -0.26 0.02 0.00 15 1 -0.23 0.18 0.00 0.01 0.00 -0.73 -0.06 -0.09 0.01 16 1 -0.18 0.18 -0.01 0.00 0.00 -0.02 0.06 0.33 -0.02 17 8 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.06 -0.27 0.01 18 1 0.30 -0.04 0.01 0.00 0.00 0.00 -0.37 0.12 0.00 19 1 -0.18 0.17 -0.01 0.00 0.00 0.00 -0.23 0.14 0.00 20 1 0.20 0.02 -0.02 -0.01 0.00 0.00 -0.37 0.14 -0.01 25 26 27 A A A Frequencies -- 1006.8728 1016.9800 1038.6875 Red. masses -- 1.3249 1.7076 2.2459 Frc consts -- 0.7914 1.0405 1.4276 IR Inten -- 0.6368 25.0751 4.8177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.15 0.01 0.04 0.05 -0.01 2 6 0.00 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 0.01 3 7 0.00 0.00 -0.01 0.08 0.02 0.00 -0.05 -0.01 0.00 4 6 0.00 0.00 0.03 0.07 -0.02 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.02 0.00 0.03 0.00 0.01 0.16 0.00 6 6 0.00 0.00 -0.02 -0.06 -0.07 0.00 -0.02 -0.16 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 8 6 0.00 0.00 0.10 -0.02 0.09 0.00 0.02 0.16 0.00 9 6 0.00 0.00 -0.13 -0.01 -0.01 0.00 -0.04 -0.16 0.00 10 1 0.00 -0.01 0.79 0.02 -0.03 -0.01 0.20 -0.36 -0.02 11 1 0.01 0.01 -0.57 0.01 0.10 0.01 0.36 0.29 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 13 1 0.00 0.00 0.01 -0.02 0.01 0.00 -0.02 0.00 0.00 14 1 0.00 -0.01 0.09 -0.02 -0.10 0.00 0.26 -0.39 -0.01 15 1 0.00 0.00 -0.10 0.04 0.05 0.00 0.30 0.27 0.01 16 1 0.00 0.00 -0.02 0.24 0.06 0.00 -0.13 -0.03 0.00 17 8 0.00 0.00 0.00 -0.02 0.05 0.00 0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.55 -0.05 0.06 -0.18 0.01 -0.02 19 1 0.00 0.00 0.00 -0.53 0.37 -0.03 0.21 -0.14 0.01 20 1 0.00 0.00 0.00 0.33 0.11 -0.05 -0.09 -0.05 0.02 28 29 30 A A A Frequencies -- 1062.6470 1142.6182 1190.5465 Red. masses -- 1.7588 1.2659 1.3628 Frc consts -- 1.1701 0.9738 1.1381 IR Inten -- 4.5624 12.8875 145.8695 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.16 0.01 0.00 0.00 -0.01 -0.01 0.00 2 6 0.00 0.00 -0.20 -0.01 0.01 0.00 0.01 0.01 0.00 3 7 0.00 0.00 0.03 -0.01 -0.03 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 0.00 5 6 0.00 0.00 0.00 0.06 -0.04 0.00 -0.04 -0.03 0.00 6 6 0.00 0.00 0.00 -0.06 -0.03 0.00 0.02 -0.07 0.00 7 6 0.00 0.00 0.00 0.00 0.03 0.00 0.04 0.10 0.00 8 6 0.00 0.00 0.00 0.05 -0.04 0.00 -0.02 -0.04 0.00 9 6 0.00 0.00 0.00 -0.07 -0.01 0.00 0.00 -0.02 0.00 10 1 0.00 -0.01 0.02 -0.46 0.30 0.00 -0.17 0.11 0.00 11 1 0.01 0.00 -0.01 0.51 0.14 0.00 -0.16 -0.10 0.00 12 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.04 0.07 0.00 13 1 0.00 0.00 0.00 0.14 -0.09 0.00 0.73 -0.41 0.01 14 1 0.01 -0.01 0.00 -0.38 0.21 0.00 0.29 -0.29 0.00 15 1 0.01 0.01 0.01 0.42 0.08 0.00 -0.13 -0.06 0.00 16 1 -0.01 -0.01 0.03 -0.04 -0.03 0.00 -0.06 -0.02 0.00 17 8 0.00 0.00 0.04 0.01 0.01 0.00 0.00 0.01 0.00 18 1 0.42 -0.33 -0.22 0.01 0.00 0.00 0.02 0.00 0.01 19 1 0.15 -0.03 -0.34 0.01 -0.01 0.00 -0.03 0.02 0.00 20 1 -0.59 0.33 -0.10 0.01 -0.01 0.00 0.01 0.01 -0.01 31 32 33 A A A Frequencies -- 1203.5167 1265.1494 1276.1655 Red. masses -- 1.1307 3.1395 1.7763 Frc consts -- 0.9650 2.9607 1.7045 IR Inten -- 33.4682 6.8348 108.4907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.06 0.00 0.02 0.03 0.00 2 6 0.00 0.00 0.00 0.26 0.02 0.00 -0.12 -0.02 0.00 3 7 0.01 -0.01 0.00 0.06 -0.09 0.00 0.07 0.04 0.00 4 6 -0.01 0.01 0.00 -0.27 0.03 0.00 -0.11 -0.09 0.00 5 6 0.04 0.03 0.00 -0.04 0.00 0.00 0.02 0.01 0.00 6 6 -0.03 0.01 0.00 0.06 0.06 0.00 -0.03 0.06 0.00 7 6 0.04 0.02 0.00 -0.04 -0.01 0.00 -0.09 0.00 0.00 8 6 -0.03 -0.03 0.00 0.04 -0.07 0.00 0.03 -0.02 0.00 9 6 0.02 -0.05 0.00 -0.05 0.04 0.00 -0.02 0.07 0.00 10 1 0.29 -0.27 0.00 0.24 -0.20 0.00 0.02 0.04 0.00 11 1 -0.48 -0.21 0.00 0.36 0.04 0.00 0.06 -0.01 0.00 12 8 -0.03 0.02 0.00 0.02 0.00 0.00 0.04 0.01 0.00 13 1 0.18 -0.11 0.00 0.03 -0.01 0.00 0.22 -0.11 0.00 14 1 -0.37 0.28 0.00 0.28 -0.11 0.00 0.32 -0.23 0.00 15 1 0.50 0.20 0.01 0.34 0.15 0.01 0.34 0.13 0.00 16 1 0.03 0.00 0.00 -0.13 -0.15 0.01 0.69 0.18 0.00 17 8 0.00 0.00 0.00 -0.04 0.05 0.00 0.01 -0.06 0.00 18 1 0.00 0.00 0.00 -0.01 0.10 0.13 0.01 -0.03 -0.05 19 1 0.00 0.00 0.00 -0.39 0.28 -0.02 0.17 -0.14 0.02 20 1 0.00 0.00 0.00 -0.04 0.20 -0.10 0.01 -0.09 0.05 34 35 36 A A A Frequencies -- 1316.4984 1346.6283 1363.5164 Red. masses -- 3.9565 2.0110 2.1351 Frc consts -- 4.0402 2.1486 2.3388 IR Inten -- 129.7421 26.5781 61.0427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 2 6 0.06 0.02 0.00 -0.09 -0.02 0.00 0.01 0.00 0.00 3 7 -0.01 0.02 0.00 0.10 -0.01 0.00 -0.03 0.00 0.00 4 6 -0.09 -0.17 0.00 -0.08 0.15 0.00 0.05 -0.08 0.00 5 6 -0.02 0.14 0.00 -0.05 0.02 0.00 0.16 0.05 0.00 6 6 0.04 0.04 0.00 0.10 -0.05 0.00 -0.09 0.04 0.00 7 6 0.30 -0.14 0.00 0.10 -0.03 0.00 -0.06 -0.15 0.00 8 6 0.18 0.06 0.00 -0.03 -0.06 0.00 0.05 0.02 0.00 9 6 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.10 0.10 0.00 10 1 -0.56 0.34 0.00 0.29 -0.29 0.00 0.39 -0.29 0.00 11 1 -0.38 -0.17 0.00 0.42 0.10 0.00 0.16 0.07 0.00 12 8 -0.17 0.03 0.00 -0.06 0.03 0.00 0.00 0.05 0.00 13 1 -0.14 0.00 0.00 0.05 -0.05 0.00 0.51 -0.28 0.00 14 1 0.01 0.10 0.00 -0.30 0.28 0.00 -0.15 0.07 0.00 15 1 -0.15 0.11 0.00 -0.42 -0.11 -0.01 -0.40 -0.17 0.00 16 1 0.25 0.07 0.00 0.34 0.04 0.00 -0.25 -0.05 0.00 17 8 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 18 1 -0.04 0.03 0.04 0.11 -0.05 -0.07 -0.06 0.01 0.02 19 1 -0.06 0.05 0.01 0.14 -0.14 0.01 -0.05 0.06 0.00 20 1 -0.04 0.05 -0.03 0.10 -0.09 0.07 -0.05 0.02 -0.02 37 38 39 A A A Frequencies -- 1398.5567 1471.8493 1484.3746 Red. masses -- 1.3457 1.6984 1.4539 Frc consts -- 1.5509 2.1678 1.8874 IR Inten -- 31.9034 165.3074 46.4674 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 -0.01 0.04 0.03 0.00 0.01 0.04 0.02 2 6 -0.06 -0.01 0.00 -0.06 -0.03 0.01 0.05 0.01 0.01 3 7 0.00 0.00 0.00 0.09 0.00 0.00 -0.04 0.01 0.00 4 6 0.00 0.02 0.00 -0.02 0.08 0.00 0.00 -0.07 0.00 5 6 -0.01 0.00 0.00 0.04 -0.04 0.00 -0.05 0.03 0.00 6 6 0.02 -0.02 0.00 -0.08 0.02 0.00 0.07 -0.01 0.00 7 6 0.00 0.01 0.00 0.03 0.06 0.00 -0.02 -0.06 0.00 8 6 -0.03 -0.01 0.00 0.11 -0.02 0.00 -0.09 0.02 0.00 9 6 0.01 0.00 0.00 -0.09 -0.02 0.00 0.08 0.01 0.00 10 1 0.01 0.00 0.00 0.03 -0.12 0.00 -0.04 0.12 0.00 11 1 0.06 0.02 0.00 -0.18 -0.15 0.00 0.15 0.12 0.00 12 8 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.02 0.00 13 1 0.01 0.00 0.00 -0.20 0.10 0.00 0.16 -0.08 0.00 14 1 -0.06 0.05 0.00 0.18 -0.19 0.00 -0.12 0.15 0.00 15 1 -0.04 0.00 0.00 -0.03 -0.08 0.00 0.07 0.09 0.00 16 1 0.19 0.05 0.00 -0.27 -0.08 0.00 0.09 0.04 0.00 17 8 0.01 0.00 0.00 0.00 0.03 0.00 -0.01 0.01 0.00 18 1 -0.50 0.12 0.22 -0.10 -0.35 -0.36 -0.12 -0.41 -0.43 19 1 -0.31 0.38 0.10 -0.21 0.27 0.07 -0.23 0.30 -0.06 20 1 -0.52 0.18 -0.21 -0.14 -0.47 0.20 -0.01 -0.48 0.24 40 41 42 A A A Frequencies -- 1493.6564 1565.3549 1580.6812 Red. masses -- 1.0551 2.4467 2.4952 Frc consts -- 1.3868 3.5322 3.6731 IR Inten -- 10.1964 38.3030 553.4499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 0.02 -0.01 0.00 0.01 -0.01 0.00 2 6 0.02 0.00 -0.02 -0.08 -0.02 0.00 -0.11 -0.05 0.00 3 7 -0.01 0.00 0.00 0.07 0.05 0.00 0.19 0.05 0.00 4 6 0.00 -0.01 0.00 0.12 -0.06 0.00 -0.15 -0.04 0.00 5 6 -0.01 0.00 0.00 -0.16 -0.07 0.00 -0.01 0.04 0.00 6 6 0.01 0.00 0.00 -0.02 0.12 0.00 0.08 -0.02 0.00 7 6 0.00 -0.01 0.00 0.15 -0.09 0.00 -0.11 -0.08 0.00 8 6 -0.01 0.00 0.00 -0.10 -0.04 0.00 0.03 0.08 0.00 9 6 0.01 0.00 0.00 -0.03 0.08 0.00 0.10 -0.07 0.00 10 1 -0.01 0.02 0.00 0.22 -0.10 0.00 -0.29 0.25 0.00 11 1 0.02 0.01 0.00 0.34 0.12 0.00 -0.16 0.02 0.00 12 8 0.00 0.00 0.00 -0.04 0.02 0.00 0.02 0.02 0.00 13 1 0.02 -0.01 0.00 0.01 -0.02 0.00 0.19 -0.10 0.00 14 1 -0.01 0.02 0.00 0.30 -0.11 0.00 -0.17 0.18 0.00 15 1 0.01 0.01 0.00 0.49 0.16 0.01 -0.06 0.04 0.00 16 1 -0.01 0.00 -0.02 -0.54 -0.09 0.00 -0.73 -0.15 0.00 17 8 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 18 1 0.45 0.14 0.07 -0.01 0.05 0.06 -0.02 0.06 0.07 19 1 -0.05 -0.11 0.70 0.06 -0.05 0.00 0.07 -0.06 -0.01 20 1 -0.43 -0.25 0.02 0.00 0.06 -0.04 0.00 0.08 -0.04 43 44 45 A A A Frequencies -- 1678.4730 1708.2733 1815.1240 Red. masses -- 6.0104 6.5147 9.2469 Frc consts -- 9.9766 11.2010 17.9498 IR Inten -- 26.4048 2.2313 259.1906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 2 6 0.03 0.02 0.00 0.00 -0.02 0.00 -0.09 0.69 0.00 3 7 -0.05 -0.06 0.00 0.04 0.01 0.00 0.05 -0.06 0.00 4 6 0.00 0.34 0.00 -0.21 -0.06 0.00 -0.04 0.02 0.00 5 6 -0.02 -0.16 0.00 0.33 0.08 0.00 0.02 0.00 0.00 6 6 -0.13 0.24 0.00 -0.27 0.07 0.00 -0.01 0.00 0.00 7 6 0.00 -0.36 0.00 0.25 0.08 0.00 0.00 0.01 0.00 8 6 0.02 0.17 0.00 -0.33 -0.10 0.00 0.00 -0.01 0.00 9 6 0.13 -0.23 0.00 0.25 -0.06 0.00 0.00 0.00 0.00 10 1 -0.27 0.07 0.00 -0.13 0.26 0.00 0.08 -0.07 0.00 11 1 -0.12 0.14 0.00 0.34 0.16 0.00 0.02 0.00 0.00 12 8 -0.02 0.04 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 13 1 0.29 -0.16 0.00 -0.16 0.08 0.00 -0.01 0.01 0.00 14 1 0.29 -0.08 0.00 0.15 -0.26 0.00 0.01 -0.02 0.00 15 1 0.13 -0.11 0.00 -0.34 -0.17 0.00 -0.02 -0.02 0.00 16 1 0.45 0.06 0.00 -0.11 -0.02 0.00 -0.42 -0.15 0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.04 -0.42 0.00 18 1 0.00 -0.02 -0.02 0.00 0.01 0.00 0.11 -0.11 -0.08 19 1 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.17 0.18 0.03 20 1 0.00 -0.02 0.01 0.00 0.01 0.00 0.04 -0.11 0.04 46 47 48 A A A Frequencies -- 3068.0512 3135.9572 3169.3283 Red. masses -- 1.0381 1.1008 1.0874 Frc consts -- 5.7571 6.3780 6.4353 IR Inten -- 3.1463 4.9213 14.3823 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.01 -0.02 0.09 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.42 0.53 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 -0.68 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.49 -0.49 -0.03 0.48 -0.45 0.00 0.00 0.00 19 1 -0.27 -0.26 -0.06 0.03 0.02 0.03 0.00 0.00 0.00 20 1 -0.08 0.25 0.55 0.10 -0.32 -0.66 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3185.3042 3189.0264 3203.2226 Red. masses -- 1.0957 1.1015 1.0917 Frc consts -- 6.5498 6.6000 6.5999 IR Inten -- 5.8852 2.1824 1.9224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.07 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 -0.05 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 0.03 -0.08 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.08 0.00 11 1 -0.01 0.03 0.00 0.00 0.00 0.00 -0.36 0.92 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.46 0.57 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 15 1 -0.24 0.64 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.02 -0.17 0.18 0.00 0.00 0.00 19 1 -0.01 -0.01 0.00 -0.67 -0.63 -0.14 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.04 -0.10 -0.25 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3256.6609 3654.0519 3893.1924 Red. masses -- 1.0933 1.0770 1.0661 Frc consts -- 6.8318 8.4726 9.5203 IR Inten -- 10.0188 27.6474 86.1742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.02 -0.07 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.62 0.77 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.53 0.85 0.01 14 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.22 0.97 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 151.06333 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 495.331693281.429933765.20761 X 0.99997 -0.00811 -0.00031 Y 0.00811 0.99997 0.00077 Z 0.00030 -0.00077 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17486 0.02640 0.02300 Rotational constants (GHZ): 3.64350 0.54999 0.47932 Zero-point vibrational energy 421433.3 (Joules/Mol) 100.72498 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.30 93.34 148.96 232.21 259.16 (Kelvin) 410.22 457.54 465.80 555.63 613.67 621.27 740.58 757.75 765.03 890.84 924.26 959.41 1061.40 1165.24 1186.97 1260.12 1265.35 1359.69 1416.35 1448.66 1463.21 1494.44 1528.91 1643.97 1712.93 1731.59 1820.27 1836.12 1894.15 1937.50 1961.79 2012.21 2117.66 2135.68 2149.04 2252.19 2274.24 2414.95 2457.82 2611.56 4414.24 4511.94 4559.95 4582.94 4588.29 4608.72 4685.60 5257.36 5601.43 Zero-point correction= 0.160515 (Hartree/Particle) Thermal correction to Energy= 0.170832 Thermal correction to Enthalpy= 0.171777 Thermal correction to Gibbs Free Energy= 0.123902 Sum of electronic and zero-point Energies= -515.307764 Sum of electronic and thermal Energies= -515.297447 Sum of electronic and thermal Enthalpies= -515.296503 Sum of electronic and thermal Free Energies= -515.344378 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.199 38.530 100.761 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.948 Rotational 0.889 2.981 30.194 Vibrational 105.421 32.568 29.619 Vibration 1 0.594 1.982 5.411 Vibration 2 0.597 1.971 4.303 Vibration 3 0.605 1.946 3.387 Vibration 4 0.622 1.890 2.533 Vibration 5 0.629 1.867 2.327 Vibration 6 0.683 1.701 1.503 Vibration 7 0.704 1.639 1.320 Vibration 8 0.708 1.628 1.291 Vibration 9 0.755 1.500 1.015 Vibration 10 0.788 1.413 0.870 Vibration 11 0.793 1.401 0.853 Vibration 12 0.870 1.217 0.622 Vibration 13 0.882 1.191 0.595 Vibration 14 0.887 1.180 0.583 Vibration 15 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.102140D-56 -56.990803 -131.226172 Total V=0 0.693476D+17 16.841032 38.777908 Vib (Bot) 0.158046D-70 -70.801217 -163.025827 Vib (Bot) 1 0.558635D+01 0.747128 1.720326 Vib (Bot) 2 0.318118D+01 0.502588 1.157252 Vib (Bot) 3 0.198094D+01 0.296872 0.683573 Vib (Bot) 4 0.125206D+01 0.097625 0.224791 Vib (Bot) 5 0.111501D+01 0.047279 0.108865 Vib (Bot) 6 0.672491D+00 -0.172313 -0.396766 Vib (Bot) 7 0.591827D+00 -0.227805 -0.524541 Vib (Bot) 8 0.579332D+00 -0.237073 -0.545880 Vib (Bot) 9 0.466154D+00 -0.331471 -0.763240 Vib (Bot) 10 0.409616D+00 -0.387623 -0.892535 Vib (Bot) 11 0.402943D+00 -0.394757 -0.908961 Vib (Bot) 12 0.315102D+00 -0.501548 -1.154857 Vib (Bot) 13 0.304609D+00 -0.516258 -1.188728 Vib (Bot) 14 0.300294D+00 -0.522453 -1.202993 Vib (Bot) 15 0.236396D+00 -0.626360 -1.442246 Vib (V=0) 0.107304D+04 3.030617 6.978254 Vib (V=0) 1 0.610868D+01 0.785948 1.809711 Vib (V=0) 2 0.372023D+01 0.570570 1.313786 Vib (V=0) 3 0.254307D+01 0.405358 0.933372 Vib (V=0) 4 0.184820D+01 0.266750 0.614215 Vib (V=0) 5 0.172199D+01 0.236030 0.543479 Vib (V=0) 6 0.133800D+01 0.126456 0.291176 Vib (V=0) 7 0.127476D+01 0.105430 0.242761 Vib (V=0) 8 0.126526D+01 0.102180 0.235279 Vib (V=0) 9 0.118359D+01 0.073202 0.168555 Vib (V=0) 10 0.114636D+01 0.059322 0.136594 Vib (V=0) 11 0.114215D+01 0.057725 0.132917 Vib (V=0) 12 0.109101D+01 0.037828 0.087101 Vib (V=0) 13 0.108548D+01 0.035622 0.082022 Vib (V=0) 14 0.108325D+01 0.034727 0.079963 Vib (V=0) 15 0.105307D+01 0.022456 0.051707 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.729783D+08 7.863194 18.105673 Rotational 0.885565D+06 5.947221 13.693981 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000749 0.000002231 0.000001837 2 6 -0.000022916 0.000002105 0.000005455 3 7 0.000004555 0.000015600 -0.000007580 4 6 0.000036017 -0.000015631 -0.000005809 5 6 -0.000034526 0.000002268 -0.000023375 6 6 -0.000003537 -0.000004627 0.000033929 7 6 0.000042779 -0.000003633 -0.000003142 8 6 -0.000023007 0.000003023 -0.000022839 9 6 -0.000001747 0.000009347 0.000027569 10 1 0.000001214 0.000003574 0.000001895 11 1 0.000006987 0.000001100 0.000001883 12 8 -0.000006696 -0.000015423 -0.000010958 13 1 0.000004831 0.000002974 -0.000003588 14 1 0.000000890 -0.000008231 -0.000012495 15 1 0.000002835 -0.000004945 0.000001561 16 1 -0.000004150 -0.000007879 0.000003605 17 8 0.000011169 0.000004582 0.000004283 18 1 -0.000006709 0.000005838 0.000000242 19 1 -0.000003827 0.000005861 0.000004454 20 1 -0.000003415 0.000001866 0.000003072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042779 RMS 0.000013144 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024601 RMS 0.000006789 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 --- 0.00039 0.00224 0.00406 0.00553 0.01349 Eigenvalues --- 0.01644 0.01732 0.01955 0.02240 0.02408 Eigenvalues --- 0.02510 0.02729 0.02890 0.03043 0.04061 Eigenvalues --- 0.05539 0.05708 0.10753 0.11285 0.11589 Eigenvalues --- 0.12203 0.12352 0.12872 0.13406 0.13915 Eigenvalues --- 0.16351 0.16882 0.18404 0.19017 0.19990 Eigenvalues --- 0.22169 0.22985 0.23369 0.29312 0.32012 Eigenvalues --- 0.34196 0.34643 0.35336 0.35560 0.35778 Eigenvalues --- 0.35947 0.36270 0.36802 0.39888 0.42593 Eigenvalues --- 0.42880 0.46318 0.47711 0.48810 0.49666 Eigenvalues --- 0.53592 0.54640 0.57739 0.86659 Angle between quadratic step and forces= 76.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045115 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86058 0.00000 0.00000 -0.00001 -0.00001 2.86057 R2 2.05931 0.00000 0.00000 -0.00001 -0.00001 2.05930 R3 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R4 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R5 2.58696 0.00000 0.00000 0.00001 0.00001 2.58697 R6 2.28816 -0.00001 0.00000 -0.00001 -0.00001 2.28815 R7 2.66430 0.00000 0.00000 0.00000 0.00000 2.66431 R8 1.90160 0.00000 0.00000 -0.00001 -0.00001 1.90159 R9 2.62957 -0.00002 0.00000 -0.00010 -0.00010 2.62947 R10 2.63601 0.00001 0.00000 0.00007 0.00007 2.63608 R11 2.61620 0.00002 0.00000 0.00008 0.00008 2.61627 R12 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R13 2.62251 -0.00002 0.00000 -0.00008 -0.00008 2.62243 R14 2.04737 0.00000 0.00000 -0.00001 -0.00001 2.04736 R15 2.62170 0.00002 0.00000 0.00008 0.00008 2.62178 R16 2.57651 -0.00001 0.00000 -0.00003 -0.00003 2.57648 R17 2.61660 -0.00002 0.00000 -0.00008 -0.00008 2.61652 R18 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R19 2.03422 0.00000 0.00000 0.00000 0.00000 2.03421 R20 1.81477 0.00000 0.00000 0.00000 0.00000 1.81477 A1 1.94641 0.00000 0.00000 0.00010 0.00010 1.94651 A2 1.89226 0.00000 0.00000 0.00001 0.00001 1.89227 A3 1.91504 0.00000 0.00000 -0.00010 -0.00010 1.91494 A4 1.91586 0.00000 0.00000 0.00002 0.00002 1.91588 A5 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A6 1.90411 0.00000 0.00000 -0.00003 -0.00003 1.90408 A7 1.98243 0.00000 0.00000 0.00000 0.00000 1.98243 A8 2.13512 0.00001 0.00000 0.00001 0.00001 2.13513 A9 2.16553 -0.00001 0.00000 -0.00001 -0.00001 2.16553 A10 2.24847 -0.00002 0.00000 -0.00003 -0.00003 2.24844 A11 2.02499 0.00001 0.00000 0.00005 0.00005 2.02504 A12 2.00936 0.00001 0.00000 0.00000 0.00000 2.00936 A13 2.05017 0.00001 0.00000 0.00005 0.00005 2.05023 A14 2.15779 -0.00002 0.00000 -0.00005 -0.00005 2.15774 A15 2.07522 0.00000 0.00000 -0.00001 -0.00001 2.07522 A16 2.11237 0.00000 0.00000 0.00002 0.00002 2.11239 A17 2.08939 0.00001 0.00000 0.00005 0.00005 2.08944 A18 2.08143 -0.00001 0.00000 -0.00008 -0.00008 2.08135 A19 2.09250 0.00000 0.00000 -0.00001 -0.00001 2.09249 A20 2.09236 -0.00001 0.00000 -0.00008 -0.00008 2.09227 A21 2.09833 0.00001 0.00000 0.00010 0.00010 2.09843 A22 2.08282 0.00000 0.00000 -0.00001 -0.00001 2.08281 A23 2.14301 0.00001 0.00000 0.00008 0.00008 2.14309 A24 2.05736 -0.00001 0.00000 -0.00007 -0.00007 2.05729 A25 2.11104 0.00000 0.00000 0.00001 0.00001 2.11105 A26 2.07138 0.00000 0.00000 -0.00005 -0.00005 2.07134 A27 2.10076 0.00000 0.00000 0.00003 0.00003 2.10080 A28 2.09242 0.00000 0.00000 -0.00001 -0.00001 2.09241 A29 2.08999 0.00000 0.00000 -0.00001 -0.00001 2.08998 A30 2.10078 0.00000 0.00000 0.00001 0.00001 2.10079 A31 1.91208 0.00000 0.00000 0.00001 0.00001 1.91209 D1 0.84455 0.00000 0.00000 -0.00097 -0.00097 0.84358 D2 -2.31124 0.00000 0.00000 -0.00114 -0.00114 -2.31238 D3 2.95584 0.00000 0.00000 -0.00088 -0.00088 2.95497 D4 -0.19995 0.00000 0.00000 -0.00104 -0.00104 -0.20099 D5 -1.24935 0.00000 0.00000 -0.00097 -0.00097 -1.25032 D6 1.87804 0.00000 0.00000 -0.00113 -0.00113 1.87691 D7 3.10042 0.00000 0.00000 0.00020 0.00020 3.10062 D8 -0.01058 0.00000 0.00000 -0.00061 -0.00061 -0.01119 D9 -0.02668 0.00000 0.00000 0.00037 0.00037 -0.02632 D10 -3.13769 0.00000 0.00000 -0.00044 -0.00044 -3.13813 D11 -3.10456 0.00000 0.00000 -0.00018 -0.00018 -3.10475 D12 0.03862 0.00000 0.00000 -0.00026 -0.00026 0.03836 D13 0.00667 0.00000 0.00000 0.00062 0.00062 0.00729 D14 -3.13334 0.00000 0.00000 0.00054 0.00054 -3.13280 D15 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14094 D16 0.00165 0.00000 0.00000 -0.00003 -0.00003 0.00162 D17 -0.00086 0.00000 0.00000 0.00008 0.00008 -0.00079 D18 -3.14145 0.00000 0.00000 0.00005 0.00005 -3.14140 D19 3.14119 0.00000 0.00000 0.00003 0.00003 3.14121 D20 -0.00087 0.00000 0.00000 0.00004 0.00004 -0.00083 D21 0.00120 0.00000 0.00000 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File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 14:10:24 2016.