Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385228/Gau-336529.inp" -scrdir="/scratch/webmo-1704971/385228/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 336531. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C9H11ON 2-methylacetanilide --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 C 4 B12 3 A11 8 D10 0 H 13 B13 4 A12 3 D11 0 H 13 B14 4 A13 3 D12 0 H 13 B15 4 A14 3 D13 0 O 1 B16 2 A15 3 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 18 B20 1 A19 2 D18 0 H 2 B21 1 A20 17 D19 0 Variables: B1 1.37613 B2 1.41278 B3 1.4103 B4 1.39201 B5 1.39036 B6 1.38801 B7 1.38966 B8 1.07799 B9 1.08349 B10 1.08311 B11 1.08451 B12 1.50886 B13 1.08974 B14 1.09589 B15 1.09589 B16 1.21697 B17 1.5193 B18 1.09099 B19 1.09099 B20 1.09125 B21 1.00605 A1 129.70071 A2 117.43991 A3 118.36869 A4 121.71718 A5 119.19521 A6 120.6434 A7 120.94662 A8 120.2758 A9 120.65884 A10 119.64248 A11 121.51892 A12 110.50195 A13 112.17823 A14 112.17823 A15 124.34927 A16 114.51485 A17 108.46633 A18 108.46633 A19 114.22406 A20 115.159 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 -60.63023 D13 60.63023 D14 0. D15 180. D16 121.77749 D17 -121.77749 D18 0. D19 180. The following ModRedundant input section has been read: D 1 2 3 4 S 40 9.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3761 estimate D2E/DX2 ! ! R2 R(1,17) 1.217 estimate D2E/DX2 ! ! R3 R(1,18) 1.5193 estimate D2E/DX2 ! ! R4 R(2,3) 1.4128 estimate D2E/DX2 ! ! R5 R(2,22) 1.006 estimate D2E/DX2 ! ! R6 R(3,4) 1.4103 estimate D2E/DX2 ! ! R7 R(3,8) 1.3977 estimate D2E/DX2 ! ! R8 R(4,5) 1.392 estimate D2E/DX2 ! ! R9 R(4,13) 1.5089 estimate D2E/DX2 ! ! R10 R(5,6) 1.3904 estimate D2E/DX2 ! ! R11 R(5,12) 1.0845 estimate D2E/DX2 ! ! R12 R(6,7) 1.388 estimate D2E/DX2 ! ! R13 R(6,11) 1.0831 estimate D2E/DX2 ! ! R14 R(7,8) 1.3897 estimate D2E/DX2 ! ! R15 R(7,10) 1.0835 estimate D2E/DX2 ! ! R16 R(8,9) 1.078 estimate D2E/DX2 ! ! R17 R(13,14) 1.0897 estimate D2E/DX2 ! ! R18 R(13,15) 1.0959 estimate D2E/DX2 ! ! R19 R(13,16) 1.0959 estimate D2E/DX2 ! ! R20 R(18,19) 1.091 estimate D2E/DX2 ! ! R21 R(18,20) 1.091 estimate D2E/DX2 ! ! R22 R(18,21) 1.0913 estimate D2E/DX2 ! ! A1 A(2,1,17) 124.3493 estimate D2E/DX2 ! ! A2 A(2,1,18) 114.5148 estimate D2E/DX2 ! ! A3 A(17,1,18) 121.1359 estimate D2E/DX2 ! ! A4 A(1,2,3) 129.7007 estimate D2E/DX2 ! ! A5 A(1,2,22) 115.159 estimate D2E/DX2 ! ! A6 A(3,2,22) 115.1403 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.4399 estimate D2E/DX2 ! ! A8 A(2,3,8) 122.3724 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.1877 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.3687 estimate D2E/DX2 ! ! A11 A(3,4,13) 121.5189 estimate D2E/DX2 ! ! A12 A(5,4,13) 120.1124 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.7172 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6403 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6425 estimate D2E/DX2 ! ! A16 A(5,6,7) 119.1952 estimate D2E/DX2 ! ! A17 A(5,6,11) 120.146 estimate D2E/DX2 ! ! A18 A(7,6,11) 120.6588 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.6434 estimate D2E/DX2 ! ! A20 A(6,7,10) 120.2758 estimate D2E/DX2 ! ! A21 A(8,7,10) 119.0808 estimate D2E/DX2 ! ! A22 A(3,8,7) 119.8878 estimate D2E/DX2 ! ! A23 A(3,8,9) 119.1655 estimate D2E/DX2 ! ! A24 A(7,8,9) 120.9466 estimate D2E/DX2 ! ! A25 A(4,13,14) 110.5019 estimate D2E/DX2 ! ! A26 A(4,13,15) 112.1782 estimate D2E/DX2 ! ! A27 A(4,13,16) 112.1782 estimate D2E/DX2 ! ! A28 A(14,13,15) 107.0485 estimate D2E/DX2 ! ! A29 A(14,13,16) 107.0485 estimate D2E/DX2 ! ! A30 A(15,13,16) 107.6069 estimate D2E/DX2 ! ! A31 A(1,18,19) 108.4663 estimate D2E/DX2 ! ! A32 A(1,18,20) 108.4663 estimate D2E/DX2 ! ! A33 A(1,18,21) 114.2241 estimate D2E/DX2 ! ! A34 A(19,18,20) 107.4774 estimate D2E/DX2 ! ! A35 A(19,18,21) 108.9995 estimate D2E/DX2 ! ! A36 A(20,18,21) 108.9995 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(17,1,2,22) 180.0 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(18,1,2,22) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,18,19) 121.7775 estimate D2E/DX2 ! ! D6 D(2,1,18,20) -121.7775 estimate D2E/DX2 ! ! D7 D(2,1,18,21) 0.0 estimate D2E/DX2 ! ! D8 D(17,1,18,19) -58.2225 estimate D2E/DX2 ! ! D9 D(17,1,18,20) 58.2225 estimate D2E/DX2 ! ! D10 D(17,1,18,21) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 0.0 Scan ! ! D12 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D13 D(22,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(22,2,3,8) 0.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D17 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D21 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D22 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D26 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D27 D(3,4,13,14) 180.0 estimate D2E/DX2 ! ! D28 D(3,4,13,15) -60.6302 estimate D2E/DX2 ! ! D29 D(3,4,13,16) 60.6302 estimate D2E/DX2 ! ! D30 D(5,4,13,14) 0.0 estimate D2E/DX2 ! ! D31 D(5,4,13,15) 119.3698 estimate D2E/DX2 ! ! D32 D(5,4,13,16) -119.3698 estimate D2E/DX2 ! ! D33 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D34 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D35 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D36 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D37 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D38 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D39 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D40 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D41 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D42 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D43 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D44 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 41 Number of steps in this run= 112 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.376132 3 6 0 1.086983 0.000000 2.278586 4 6 0 2.386519 0.000000 1.730725 5 6 0 3.471794 0.000000 2.602434 6 6 0 3.301033 0.000000 3.982269 7 6 0 2.015368 0.000000 4.505381 8 6 0 0.908698 0.000000 3.664881 9 1 0 -0.091937 0.000000 4.065861 10 1 0 1.862041 0.000000 5.577967 11 1 0 4.163756 0.000000 4.637128 12 1 0 4.473118 0.000000 2.185875 13 6 0 2.613697 0.000000 0.239065 14 1 0 3.680240 0.000000 0.015428 15 1 0 2.183951 -0.884375 -0.244840 16 1 0 2.183951 0.884375 -0.244840 17 8 0 1.004750 0.000000 -0.686661 18 6 0 -1.382341 0.000000 -0.630402 19 1 0 -1.470640 0.879699 -1.269621 20 1 0 -1.470640 -0.879699 -1.269621 21 1 0 -2.202648 0.000000 0.089269 22 1 0 -0.910605 0.000000 1.803835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376132 0.000000 3 C 2.524576 1.412782 0.000000 4 C 2.948030 2.412718 1.410300 0.000000 5 C 4.338896 3.682006 2.406700 1.392012 0.000000 6 C 5.172551 4.205802 2.793664 2.430182 1.390361 7 C 4.935602 3.722084 2.412575 2.799369 2.396328 8 C 3.775856 2.462540 1.397713 2.434115 2.774573 9 H 4.066901 2.691300 2.141076 3.405231 3.852505 10 H 5.880554 4.595934 3.389194 3.882827 3.383061 11 H 6.232161 5.288758 3.876759 3.406722 2.149138 12 H 4.978638 4.545819 3.387404 2.135663 1.084514 13 C 2.624607 2.850322 2.547646 1.508861 2.514328 14 H 3.680273 3.923734 3.441928 2.148478 2.595390 15 H 2.368904 2.859950 2.890179 2.173939 3.247711 16 H 2.368904 2.859950 2.890179 2.173939 3.247711 17 O 1.216974 2.294480 2.966386 2.784428 4.111502 18 C 1.519300 2.436606 3.815726 4.447384 5.832140 19 H 2.132742 3.152247 4.461510 4.965241 6.339900 20 H 2.132742 3.152247 4.461510 4.965241 6.339900 21 H 2.204456 2.551015 3.951554 4.873893 6.206069 22 H 2.020649 1.006047 2.053227 3.297934 4.454568 6 7 8 9 10 6 C 0.000000 7 C 1.388013 0.000000 8 C 2.413297 1.389662 0.000000 9 H 3.393999 2.152652 1.077986 0.000000 10 H 2.148709 1.083489 2.137466 2.470727 0.000000 11 H 1.083112 2.152424 3.397156 4.293864 2.486578 12 H 2.144951 3.379444 3.859087 4.937010 4.280655 13 C 3.805786 4.308069 3.826649 4.686665 5.391555 14 H 3.984925 4.788682 4.582571 5.534919 5.852152 15 H 4.460767 4.834784 4.206461 4.954183 5.898375 16 H 4.460767 4.834784 4.206461 4.954183 5.898375 17 O 5.203059 5.289485 4.352602 4.877416 6.323015 18 C 6.573487 6.157978 4.868092 4.870321 7.004988 19 H 7.150181 6.802703 5.548372 5.580507 7.666166 20 H 7.150181 6.802703 5.548372 5.580507 7.666166 21 H 6.741362 6.106857 4.739776 4.502043 6.829898 22 H 4.741674 3.982420 2.602567 2.405614 4.683123 11 12 13 14 15 11 H 0.000000 12 H 2.470698 0.000000 13 C 4.663223 2.692121 0.000000 14 H 4.646924 2.310734 1.089738 0.000000 15 H 5.341850 3.454096 1.095885 1.757481 0.000000 16 H 5.341850 3.454096 1.095885 1.757481 1.768750 17 O 6.190481 4.503447 1.856254 2.766076 1.538778 18 C 7.648926 6.497524 4.089535 5.103609 3.694485 19 H 8.210358 6.931275 4.442050 5.381151 4.185471 20 H 8.210358 6.931275 4.442050 5.381151 3.795554 21 H 7.823946 6.997257 4.818674 5.883352 4.487316 22 H 5.811772 5.397261 3.856061 4.926891 3.815162 16 17 18 19 20 16 H 0.000000 17 O 1.538778 0.000000 18 C 3.694485 2.387754 0.000000 19 H 3.795554 2.690961 1.090994 0.000000 20 H 4.185471 2.690961 1.090994 1.759398 0.000000 21 H 4.487316 3.299920 1.091252 1.776595 1.776595 22 H 3.815162 3.141839 2.479525 3.245557 3.245557 21 22 21 H 0.000000 22 H 2.146884 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group CS[SG(C9H7NO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Rotational constants (GHZ): 2.5874262 0.7820945 0.6050740 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 598.7110207524 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.82D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 5.64D-07 NBFU= 362 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -479.573220327 A.U. after 16 cycles NFock= 16 Conv=0.81D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.08955 -14.36819 -10.29424 -10.22275 -10.18782 Alpha occ. eigenvalues -- -10.18067 -10.17787 -10.17437 -10.16851 -10.16660 Alpha occ. eigenvalues -- -10.12490 -1.07822 -0.96123 -0.85807 -0.78313 Alpha occ. eigenvalues -- -0.76395 -0.73240 -0.68656 -0.64047 -0.62456 Alpha occ. eigenvalues -- -0.56521 -0.54841 -0.52210 -0.48684 -0.47774 Alpha occ. eigenvalues -- -0.45694 -0.45017 -0.43307 -0.42628 -0.41785 Alpha occ. eigenvalues -- -0.39501 -0.39078 -0.38197 -0.36399 -0.35137 Alpha occ. eigenvalues -- -0.33373 -0.30896 -0.25294 -0.21599 -0.19057 Alpha virt. eigenvalues -- -0.03897 -0.01501 -0.01335 0.00933 0.01822 Alpha virt. eigenvalues -- 0.02698 0.02846 0.03511 0.03951 0.04710 Alpha virt. eigenvalues -- 0.05606 0.05908 0.06201 0.07433 0.07470 Alpha virt. eigenvalues -- 0.08561 0.09230 0.09414 0.10193 0.11644 Alpha virt. eigenvalues -- 0.11729 0.12495 0.12977 0.13453 0.13767 Alpha virt. eigenvalues -- 0.14384 0.15185 0.15880 0.16237 0.17235 Alpha virt. eigenvalues -- 0.17656 0.17833 0.18398 0.19121 0.19140 Alpha virt. eigenvalues -- 0.19572 0.20572 0.20695 0.21675 0.21785 Alpha virt. eigenvalues -- 0.22698 0.22862 0.23164 0.23885 0.24340 Alpha virt. eigenvalues -- 0.24665 0.24799 0.25434 0.25475 0.26136 Alpha virt. eigenvalues -- 0.27273 0.27449 0.28002 0.30011 0.30680 Alpha virt. eigenvalues -- 0.32237 0.32381 0.33032 0.33960 0.34403 Alpha virt. eigenvalues -- 0.34778 0.35557 0.37574 0.38573 0.40219 Alpha virt. eigenvalues -- 0.41380 0.43554 0.44251 0.44872 0.47362 Alpha virt. eigenvalues -- 0.49055 0.49491 0.50230 0.51752 0.52378 Alpha virt. eigenvalues -- 0.52912 0.53395 0.54173 0.54444 0.54780 Alpha virt. eigenvalues -- 0.55667 0.57087 0.58099 0.58391 0.60737 Alpha virt. eigenvalues -- 0.61520 0.61772 0.63639 0.63795 0.64630 Alpha virt. eigenvalues -- 0.65192 0.66111 0.67062 0.67194 0.67861 Alpha virt. eigenvalues -- 0.68853 0.69369 0.70485 0.70529 0.71331 Alpha virt. eigenvalues -- 0.71770 0.74541 0.74778 0.76456 0.76909 Alpha virt. eigenvalues -- 0.77788 0.78960 0.80166 0.80390 0.80410 Alpha virt. eigenvalues -- 0.81512 0.82478 0.83083 0.83850 0.83964 Alpha virt. eigenvalues -- 0.84825 0.87243 0.87658 0.90383 0.91413 Alpha virt. eigenvalues -- 0.92778 0.94668 0.95761 0.98576 0.99016 Alpha virt. eigenvalues -- 1.02369 1.03395 1.06095 1.06806 1.08375 Alpha virt. eigenvalues -- 1.08539 1.11381 1.12585 1.15621 1.16857 Alpha virt. eigenvalues -- 1.17372 1.18899 1.20490 1.22170 1.24221 Alpha virt. eigenvalues -- 1.24999 1.26980 1.28693 1.29995 1.30012 Alpha virt. eigenvalues -- 1.31193 1.31501 1.32989 1.33466 1.34825 Alpha virt. eigenvalues -- 1.36231 1.37418 1.39745 1.42493 1.43843 Alpha virt. eigenvalues -- 1.43954 1.44610 1.47668 1.49853 1.51021 Alpha virt. eigenvalues -- 1.52223 1.55225 1.57904 1.59416 1.59455 Alpha virt. eigenvalues -- 1.62032 1.63885 1.65552 1.67654 1.68935 Alpha virt. eigenvalues -- 1.70104 1.71123 1.77570 1.79537 1.84058 Alpha virt. eigenvalues -- 1.84148 1.84674 1.89011 1.92323 1.94091 Alpha virt. eigenvalues -- 1.94497 1.96884 1.98333 2.06033 2.08084 Alpha virt. eigenvalues -- 2.11355 2.13461 2.14578 2.17589 2.20238 Alpha virt. eigenvalues -- 2.25580 2.25623 2.27849 2.28045 2.28245 Alpha virt. eigenvalues -- 2.31776 2.33549 2.36230 2.40246 2.42033 Alpha virt. eigenvalues -- 2.47044 2.50199 2.50671 2.51120 2.58977 Alpha virt. eigenvalues -- 2.64315 2.64827 2.65082 2.65138 2.67908 Alpha virt. eigenvalues -- 2.69870 2.70972 2.75107 2.76502 2.76791 Alpha virt. eigenvalues -- 2.78113 2.79255 2.81991 2.83978 2.84890 Alpha virt. eigenvalues -- 2.87147 2.89188 2.89363 2.91961 2.93095 Alpha virt. eigenvalues -- 2.94273 2.96762 3.05660 3.08745 3.12064 Alpha virt. eigenvalues -- 3.13333 3.13538 3.16413 3.18270 3.18823 Alpha virt. eigenvalues -- 3.19774 3.23086 3.26522 3.26604 3.28069 Alpha virt. eigenvalues -- 3.30330 3.30834 3.32314 3.32371 3.36176 Alpha virt. eigenvalues -- 3.37060 3.38631 3.40173 3.44739 3.45605 Alpha virt. eigenvalues -- 3.46552 3.47940 3.48643 3.50119 3.52176 Alpha virt. eigenvalues -- 3.54449 3.55134 3.56368 3.59316 3.60454 Alpha virt. eigenvalues -- 3.63334 3.63701 3.64533 3.65246 3.68897 Alpha virt. eigenvalues -- 3.70748 3.73450 3.74679 3.74744 3.77661 Alpha virt. eigenvalues -- 3.79373 3.81082 3.82015 3.89092 3.92050 Alpha virt. eigenvalues -- 3.93324 3.93583 3.94772 3.97139 4.00582 Alpha virt. eigenvalues -- 4.02336 4.09479 4.11564 4.19613 4.19764 Alpha virt. eigenvalues -- 4.22841 4.27437 4.31467 4.38043 4.42808 Alpha virt. eigenvalues -- 4.45295 4.60511 4.64719 4.79918 4.90297 Alpha virt. eigenvalues -- 4.97944 5.05566 5.05623 5.11297 5.18035 Alpha virt. eigenvalues -- 5.31950 5.35775 5.45342 5.55689 5.74062 Alpha virt. eigenvalues -- 6.16382 7.00516 7.14144 7.18743 7.38290 Alpha virt. eigenvalues -- 7.50640 23.70775 23.96775 24.00432 24.02627 Alpha virt. eigenvalues -- 24.11104 24.12711 24.17343 24.20572 24.30335 Alpha virt. eigenvalues -- 35.72284 50.13915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.601602 0.346415 0.053249 0.099445 -0.192242 0.097879 2 N 0.346415 6.757417 -0.280235 0.076528 0.070713 -0.004609 3 C 0.053249 -0.280235 10.309844 -3.107429 0.062417 -0.394987 4 C 0.099445 0.076528 -3.107429 10.646416 -1.958066 0.715382 5 C -0.192242 0.070713 0.062417 -1.958066 7.494045 -0.583090 6 C 0.097879 -0.004609 -0.394987 0.715382 -0.583090 6.292549 7 C -0.030915 0.022541 0.271423 -1.031559 0.392369 0.235900 8 C 0.012874 -0.026490 0.546333 -0.703213 0.316512 -0.233175 9 H 0.010027 -0.005327 -0.051764 0.007864 -0.008481 0.010813 10 H -0.000521 -0.000241 -0.006302 0.017124 0.009491 -0.052705 11 H -0.000556 0.000497 -0.015829 0.010843 -0.026980 0.397035 12 H -0.000292 -0.000334 -0.003076 -0.051681 0.403003 -0.062386 13 C 0.014081 0.160339 -0.295305 -1.022831 0.684250 -0.514046 14 H 0.031244 -0.008404 0.048041 0.080211 -0.066437 0.070700 15 H 0.027193 0.024326 -0.062396 -0.073295 -0.021445 -0.035441 16 H 0.027193 0.024326 -0.062396 -0.073295 -0.021445 -0.035441 17 O 0.237804 -0.014195 -0.375805 0.478532 0.030423 0.087549 18 C -0.851041 -0.071887 -0.466887 0.646995 -0.073215 0.069458 19 H -0.017656 -0.001878 -0.001650 -0.002538 0.000171 0.000078 20 H -0.017656 -0.001878 -0.001650 -0.002538 0.000171 0.000078 21 H -0.047783 -0.004601 0.042496 -0.012218 -0.000409 -0.001044 22 H -0.066723 0.352874 -0.104800 0.087863 -0.006306 0.007759 7 8 9 10 11 12 1 C -0.030915 0.012874 0.010027 -0.000521 -0.000556 -0.000292 2 N 0.022541 -0.026490 -0.005327 -0.000241 0.000497 -0.000334 3 C 0.271423 0.546333 -0.051764 -0.006302 -0.015829 -0.003076 4 C -1.031559 -0.703213 0.007864 0.017124 0.010843 -0.051681 5 C 0.392369 0.316512 -0.008481 0.009491 -0.026980 0.403003 6 C 0.235900 -0.233175 0.010813 -0.052705 0.397035 -0.062386 7 C 5.248855 0.650392 -0.025447 0.399328 -0.059637 0.026358 8 C 0.650392 5.481631 0.389818 -0.032093 0.026579 0.000421 9 H -0.025447 0.389818 0.602160 -0.006849 -0.000436 0.000104 10 H 0.399328 -0.032093 -0.006849 0.597110 -0.005634 -0.000471 11 H -0.059637 0.026579 -0.000436 -0.005634 0.592832 -0.005526 12 H 0.026358 0.000421 0.000104 -0.000471 -0.005526 0.582749 13 C 0.107526 0.080424 -0.003433 0.001843 0.005663 0.016486 14 H -0.006481 -0.008585 0.000035 0.000000 -0.000174 0.003865 15 H 0.004973 -0.007507 -0.000002 -0.000002 0.000029 0.000612 16 H 0.004973 -0.007507 -0.000002 -0.000002 0.000029 0.000612 17 O -0.022208 -0.023222 -0.000053 0.000002 -0.000027 -0.000473 18 C -0.054920 -0.155669 0.001237 -0.000062 -0.000055 0.000085 19 H 0.000191 0.003311 0.000000 0.000000 -0.000000 0.000000 20 H 0.000191 0.003311 0.000000 0.000000 -0.000000 0.000000 21 H -0.000367 -0.009155 -0.000004 -0.000000 0.000000 0.000000 22 H -0.014256 -0.015180 0.010925 -0.000028 -0.000010 0.000047 13 14 15 16 17 18 1 C 0.014081 0.031244 0.027193 0.027193 0.237804 -0.851041 2 N 0.160339 -0.008404 0.024326 0.024326 -0.014195 -0.071887 3 C -0.295305 0.048041 -0.062396 -0.062396 -0.375805 -0.466887 4 C -1.022831 0.080211 -0.073295 -0.073295 0.478532 0.646995 5 C 0.684250 -0.066437 -0.021445 -0.021445 0.030423 -0.073215 6 C -0.514046 0.070700 -0.035441 -0.035441 0.087549 0.069458 7 C 0.107526 -0.006481 0.004973 0.004973 -0.022208 -0.054920 8 C 0.080424 -0.008585 -0.007507 -0.007507 -0.023222 -0.155669 9 H -0.003433 0.000035 -0.000002 -0.000002 -0.000053 0.001237 10 H 0.001843 0.000000 -0.000002 -0.000002 0.000002 -0.000062 11 H 0.005663 -0.000174 0.000029 0.000029 -0.000027 -0.000055 12 H 0.016486 0.003865 0.000612 0.000612 -0.000473 0.000085 13 C 7.266145 0.119040 0.747504 0.747504 -1.020983 -0.479859 14 H 0.119040 0.716866 -0.081427 -0.081427 0.097489 0.017621 15 H 0.747504 -0.081427 0.736588 0.024465 -0.312393 -0.043686 16 H 0.747504 -0.081427 0.024465 0.736588 -0.312393 -0.043686 17 O -1.020983 0.097489 -0.312393 -0.312393 9.277269 0.172664 18 C -0.479859 0.017621 -0.043686 -0.043686 0.172664 6.681771 19 H -0.004421 0.000023 -0.000214 -0.000419 0.002890 0.397323 20 H -0.004421 0.000023 -0.000419 -0.000214 0.002890 0.397323 21 H 0.016721 -0.000044 0.000766 0.000766 0.001592 0.365498 22 H -0.005793 0.000077 -0.000314 -0.000314 0.007258 0.052168 19 20 21 22 1 C -0.017656 -0.017656 -0.047783 -0.066723 2 N -0.001878 -0.001878 -0.004601 0.352874 3 C -0.001650 -0.001650 0.042496 -0.104800 4 C -0.002538 -0.002538 -0.012218 0.087863 5 C 0.000171 0.000171 -0.000409 -0.006306 6 C 0.000078 0.000078 -0.001044 0.007759 7 C 0.000191 0.000191 -0.000367 -0.014256 8 C 0.003311 0.003311 -0.009155 -0.015180 9 H 0.000000 0.000000 -0.000004 0.010925 10 H 0.000000 0.000000 -0.000000 -0.000028 11 H -0.000000 -0.000000 0.000000 -0.000010 12 H 0.000000 0.000000 0.000000 0.000047 13 C -0.004421 -0.004421 0.016721 -0.005793 14 H 0.000023 0.000023 -0.000044 0.000077 15 H -0.000214 -0.000419 0.000766 -0.000314 16 H -0.000419 -0.000214 0.000766 -0.000314 17 O 0.002890 0.002890 0.001592 0.007258 18 C 0.397323 0.397323 0.365498 0.052168 19 H 0.529728 -0.024882 -0.029381 -0.000708 20 H -0.024882 0.529728 -0.029381 -0.000708 21 H -0.029381 -0.029381 0.594824 0.006579 22 H -0.000708 -0.000708 0.006579 0.470479 Mulliken charges: 1 1 C 0.666381 2 N -0.415897 3 C -0.103291 4 C 1.171460 5 C -0.505450 6 C -0.068256 7 C -0.119230 8 C -0.289812 9 H 0.068815 10 H 0.080012 11 H 0.081358 12 H 0.089898 13 C -0.616434 14 H 0.067742 15 H 0.072086 16 H 0.072086 17 O -0.314610 18 C -0.561174 19 H 0.150029 20 H 0.150029 21 H 0.105146 22 H 0.219113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.666381 2 N -0.196785 3 C -0.103291 4 C 1.171460 5 C -0.415553 6 C 0.013102 7 C -0.039218 8 C -0.220997 13 C -0.404519 17 O -0.314610 18 C -0.155970 Electronic spatial extent (au): = 3123.9611 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4427 Y= -0.0000 Z= 1.2608 Tot= 3.6663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0220 YY= -69.4285 ZZ= -63.3076 XY= -0.0000 XZ= -0.4523 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2307 YY= -3.1758 ZZ= 2.9451 XY= -0.0000 XZ= -0.4523 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -267.1549 YYY= 0.0000 ZZZ= -304.3974 XYY= -100.2181 XXY= 0.0000 XXZ= -98.9223 XZZ= -92.7867 YZZ= -0.0000 YYZ= -125.8862 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1743.0291 YYYY= -93.1663 ZZZZ= -2357.5085 XXXY= 0.0000 XXXZ= -683.0200 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -701.3710 ZZZY= -0.0000 XXYY= -346.0882 XXZZ= -672.8830 YYZZ= -489.8652 XXYZ= 0.0000 YYXZ= -277.4711 ZZXY= -0.0000 N-N= 5.987110207524D+02 E-N=-2.314489714013D+03 KE= 4.783850256752D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020845517 -0.000000000 -0.008905159 2 7 -0.010816101 0.000000000 0.004056490 3 6 0.023612523 0.000000000 -0.004711886 4 6 0.006135744 -0.000000000 0.000960571 5 6 -0.002190318 0.000000000 -0.000381988 6 6 -0.003496916 -0.000000000 0.002891387 7 6 0.002104589 -0.000000000 0.005251527 8 6 -0.001728707 -0.000000000 -0.015116570 9 1 -0.004176349 0.000000000 0.003585132 10 1 0.000038389 0.000000000 0.000063856 11 1 -0.000486774 0.000000000 0.000644264 12 1 -0.001187866 -0.000000000 -0.000264867 13 6 0.110982782 0.000000000 0.039496957 14 1 0.016262332 -0.000000000 0.011937133 15 1 0.048421501 -0.010323570 0.020881843 16 1 0.048421501 0.010323570 0.020881843 17 8 -0.205039118 -0.000000000 -0.084632413 18 6 -0.002733235 0.000000000 0.003393100 19 1 0.000307324 0.000025334 0.000083203 20 1 0.000307324 -0.000025334 0.000083203 21 1 -0.001767846 -0.000000000 -0.000100534 22 1 -0.002125262 0.000000000 -0.000097092 ------------------------------------------------------------------- Cartesian Forces: Max 0.205039118 RMS 0.032770158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.716764985 RMS 0.146188555 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 1 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00511 0.00649 0.01135 0.01494 0.01672 Eigenvalues --- 0.01857 0.02008 0.02039 0.02170 0.02188 Eigenvalues --- 0.02205 0.02228 0.02230 0.02238 0.06798 Eigenvalues --- 0.06922 0.07166 0.07572 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22488 0.24474 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30434 0.31465 0.34141 Eigenvalues --- 0.34141 0.34668 0.34698 0.34698 0.34843 Eigenvalues --- 0.35454 0.35576 0.35621 0.36239 0.41578 Eigenvalues --- 0.42493 0.43566 0.45534 0.46641 0.46665 Eigenvalues --- 0.47156 0.47461 0.49816 0.967361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.35501510D+00 EMin= 5.10641108D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.25110102 RMS(Int)= 0.01118298 Iteration 2 RMS(Cart)= 0.05272135 RMS(Int)= 0.00048951 Iteration 3 RMS(Cart)= 0.00115358 RMS(Int)= 0.00002825 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00002825 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60051 0.09008 0.00000 0.01589 0.01589 2.61641 R2 2.29975 -0.12153 0.00000 -0.01711 -0.01711 2.28264 R3 2.87106 0.00210 0.00000 0.00041 0.00041 2.87148 R4 2.66977 0.24175 0.00000 0.04414 0.04414 2.71391 R5 1.90115 0.00188 0.00000 0.00034 0.00034 1.90149 R6 2.66508 0.25070 0.00000 0.04616 0.04621 2.71129 R7 2.64129 0.04356 0.00000 0.00809 0.00815 2.64945 R8 2.63052 0.02791 0.00000 0.00522 0.00521 2.63573 R9 2.85133 -0.05840 0.00000 -0.01144 -0.01144 2.83990 R10 2.62740 -0.04492 0.00000 -0.00828 -0.00834 2.61906 R11 2.04943 -0.00100 0.00000 -0.00019 -0.00019 2.04924 R12 2.62297 -0.08293 0.00000 -0.01528 -0.01533 2.60764 R13 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R14 2.62608 -0.02900 0.00000 -0.00542 -0.00540 2.62068 R15 2.04750 0.00006 0.00000 0.00001 0.00001 2.04751 R16 2.03710 0.00521 0.00000 0.00099 0.00099 2.03809 R17 2.05931 0.01347 0.00000 0.00258 0.00258 2.06189 R18 2.07092 -0.01988 0.00000 -0.00383 -0.00383 2.06709 R19 2.07092 -0.01988 0.00000 -0.00383 -0.00383 2.06709 R20 2.06168 -0.00005 0.00000 -0.00001 -0.00001 2.06167 R21 2.06168 -0.00005 0.00000 -0.00001 -0.00001 2.06167 R22 2.06217 0.00126 0.00000 0.00024 0.00024 2.06241 A1 2.17030 0.28796 0.00000 0.05866 0.05866 2.22897 A2 1.99866 -0.14917 0.00000 -0.03039 -0.03039 1.96827 A3 2.11422 -0.13879 0.00000 -0.02827 -0.02827 2.08595 A4 2.26370 0.68914 0.00000 0.14306 0.14306 2.40677 A5 2.00990 -0.34551 0.00000 -0.07173 -0.07173 1.93817 A6 2.00958 -0.34363 0.00000 -0.07133 -0.07133 1.93825 A7 2.04971 0.71676 0.00000 0.14566 0.14560 2.19532 A8 2.13580 -0.55302 0.00000 -0.11301 -0.11307 2.02273 A9 2.09767 -0.16374 0.00000 -0.03265 -0.03253 2.06514 A10 2.06592 -0.03727 0.00000 -0.00690 -0.00686 2.05907 A11 2.12091 0.39726 0.00000 0.08058 0.08056 2.20147 A12 2.09636 -0.35999 0.00000 -0.07368 -0.07370 2.02265 A13 2.12437 0.09135 0.00000 0.01882 0.01874 2.14311 A14 2.07066 -0.04639 0.00000 -0.00957 -0.00953 2.06114 A15 2.08816 -0.04496 0.00000 -0.00926 -0.00922 2.07894 A16 2.08035 -0.02093 0.00000 -0.00532 -0.00544 2.07491 A17 2.09694 0.01129 0.00000 0.00284 0.00290 2.09984 A18 2.10589 0.00964 0.00000 0.00248 0.00254 2.10843 A19 2.10562 -0.00344 0.00000 -0.00167 -0.00171 2.10392 A20 2.09921 0.00167 0.00000 0.00082 0.00084 2.10005 A21 2.07835 0.00177 0.00000 0.00084 0.00086 2.07922 A22 2.09244 0.13403 0.00000 0.02771 0.02779 2.12023 A23 2.07983 -0.06521 0.00000 -0.01347 -0.01350 2.06633 A24 2.11092 -0.06882 0.00000 -0.01425 -0.01428 2.09663 A25 1.92862 -0.03768 0.00000 -0.00840 -0.00841 1.92021 A26 1.95788 0.00566 0.00000 0.00136 0.00134 1.95922 A27 1.95788 0.00566 0.00000 0.00136 0.00134 1.95922 A28 1.86835 -0.00630 0.00000 -0.00161 -0.00162 1.86673 A29 1.86835 -0.00630 0.00000 -0.00161 -0.00162 1.86673 A30 1.87810 0.03952 0.00000 0.00901 0.00899 1.88708 A31 1.89309 -0.00079 0.00000 -0.00017 -0.00017 1.89292 A32 1.89309 -0.00079 0.00000 -0.00017 -0.00017 1.89292 A33 1.99359 0.00211 0.00000 0.00046 0.00046 1.99404 A34 1.87583 0.00023 0.00000 0.00004 0.00004 1.87588 A35 1.90240 -0.00043 0.00000 -0.00009 -0.00009 1.90231 A36 1.90240 -0.00043 0.00000 -0.00009 -0.00009 1.90231 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 2.12542 0.00029 0.00000 0.00007 0.00007 2.12548 D6 -2.12542 -0.00029 0.00000 -0.00007 -0.00007 -2.12548 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.01617 0.00029 0.00000 0.00007 0.00007 -1.01611 D9 1.01617 -0.00029 0.00000 -0.00007 -0.00007 1.01611 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.05820 -0.02980 0.00000 -0.00684 -0.00684 -1.06504 D29 1.05820 0.02980 0.00000 0.00684 0.00684 1.06504 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.08340 -0.02980 0.00000 -0.00684 -0.00684 2.07655 D32 -2.08340 0.02980 0.00000 0.00684 0.00684 -2.07655 D33 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.716765 0.000450 NO RMS Force 0.146910 0.000300 NO Maximum Displacement 1.023457 0.001800 NO RMS Displacement 0.297912 0.001200 NO Predicted change in Energy=-4.317136D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212392 0.000000 -0.132464 2 7 0 0.039107 0.000000 1.229045 3 6 0 1.179513 -0.000000 2.101957 4 6 0 2.553134 -0.000000 1.687608 5 6 0 3.535271 0.000000 2.677953 6 6 0 3.236540 0.000000 4.031323 7 6 0 1.913028 -0.000000 4.421767 8 6 0 0.899082 -0.000000 3.475653 9 1 0 -0.133104 -0.000000 3.788347 10 1 0 1.652968 -0.000000 5.473590 11 1 0 4.031775 0.000000 4.766669 12 1 0 4.574125 0.000000 2.366933 13 6 0 3.051045 -0.000000 0.269680 14 1 0 4.142075 -0.000000 0.256904 15 1 0 2.725541 -0.885633 -0.283697 16 1 0 2.725541 0.885633 -0.283697 17 8 0 0.593101 0.000000 -1.032604 18 6 0 -1.696987 0.000000 -0.456373 19 1 0 -1.918255 0.879709 -1.062517 20 1 0 -1.918255 -0.879709 -1.062517 21 1 0 -2.347057 -0.000000 0.420279 22 1 0 -0.818707 -0.000000 1.755016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.384543 0.000000 3 C 2.632496 1.436141 0.000000 4 C 3.310709 2.555506 1.434754 0.000000 5 C 4.684381 3.784508 2.425153 1.394768 0.000000 6 C 5.406686 4.251628 2.820251 2.441320 1.385947 7 C 5.025777 3.702034 2.433016 2.808089 2.381714 8 C 3.775432 2.405578 1.402028 2.435773 2.754236 9 H 3.921612 2.565089 2.137025 3.410128 3.832747 10 H 5.908250 4.541003 3.404713 3.891524 3.370260 11 H 6.481856 5.334434 3.903344 3.415698 2.146916 12 H 5.399790 4.675594 3.404938 2.132109 1.084413 13 C 3.288121 3.161036 2.619135 1.502809 2.456472 14 H 4.371841 4.216563 3.490128 2.138142 2.495935 15 H 3.072242 3.207751 2.977565 2.167975 3.195525 16 H 3.072242 3.207751 2.977565 2.167975 3.195525 17 O 1.207920 2.328511 3.188942 3.352802 4.735462 18 C 1.519519 2.419640 3.849585 4.760271 6.099223 19 H 2.132804 3.139491 4.514858 5.322630 6.671277 20 H 2.132804 3.139491 4.514858 5.322630 6.671277 21 H 2.205066 2.519500 3.907011 5.061422 6.300704 22 H 1.982473 1.006226 2.028115 3.372514 4.450723 6 7 8 9 10 6 C 0.000000 7 C 1.379903 0.000000 8 C 2.402598 1.386802 0.000000 9 H 3.378393 2.141933 1.078511 0.000000 10 H 2.141923 1.083495 2.135438 2.455626 0.000000 11 H 1.083112 2.146636 3.388287 4.278240 2.481625 12 H 2.135258 3.362110 3.838646 4.917156 4.264326 13 C 3.766214 4.305219 3.861244 4.745505 5.388441 14 H 3.881525 4.723848 4.569174 5.545110 5.780093 15 H 4.434508 4.856534 4.272354 5.053488 5.922931 16 H 4.434508 4.856534 4.272354 5.053488 5.922931 17 O 5.712366 5.611807 4.518629 4.875340 6.591956 18 C 6.669266 6.068646 4.711731 4.523646 6.810776 19 H 7.300205 6.747591 5.413525 5.243236 7.499881 20 H 7.300205 6.747591 5.413525 5.243236 7.499881 21 H 6.649526 5.844676 4.457884 4.030566 6.444854 22 H 4.650441 3.817583 2.431336 2.145807 4.465084 11 12 13 14 15 11 H 0.000000 12 H 2.460260 0.000000 13 C 4.602689 2.591958 0.000000 14 H 4.511114 2.153808 1.091105 0.000000 15 H 5.291199 3.350739 1.093858 1.755894 0.000000 16 H 5.291199 3.350739 1.093858 1.755894 1.771266 17 O 6.742110 5.235017 2.781624 3.775983 2.427449 18 C 7.752347 6.877348 4.803224 5.882467 4.513637 19 H 8.375927 7.394999 5.219441 6.264372 5.028701 20 H 8.375927 7.394999 5.219441 6.264372 4.708655 21 H 7.718847 7.189730 5.400202 6.491188 5.197228 22 H 5.709399 5.427438 4.145021 5.182056 4.183586 16 17 18 19 20 16 H 0.000000 17 O 2.427449 0.000000 18 C 4.513637 2.361471 0.000000 19 H 4.708655 2.661144 1.090989 0.000000 20 H 5.028701 2.661144 1.090989 1.759417 0.000000 21 H 5.197228 3.279542 1.091380 1.776638 1.776638 22 H 4.183586 3.124744 2.379415 3.149822 3.149822 21 22 21 H 0.000000 22 H 2.029131 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group CS[SG(C9H7NO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Rotational constants (GHZ): 2.3181938 0.7279802 0.5578476 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.3302599830 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.02D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 6.00D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.087307 0.000000 -0.086808 Rot= 0.999987 -0.000000 -0.005154 -0.000000 Ang= -0.59 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.713846210 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005232450 -0.000000000 0.003416916 2 7 0.003962866 -0.000000000 0.008007838 3 6 0.017942145 0.000000000 -0.012568265 4 6 -0.009925098 -0.000000000 0.001964786 5 6 -0.002589010 -0.000000000 0.002471682 6 6 0.003261104 0.000000000 0.000810697 7 6 -0.006284510 -0.000000000 0.006178794 8 6 0.002857153 -0.000000000 -0.010145641 9 1 -0.004160939 0.000000000 0.003034792 10 1 -0.000319927 0.000000000 0.000110446 11 1 -0.000274231 -0.000000000 0.000245165 12 1 -0.000899500 0.000000000 -0.000289844 13 6 0.001539402 0.000000000 -0.007793320 14 1 0.000576874 0.000000000 0.002905049 15 1 -0.001096437 0.004799428 0.000385326 16 1 -0.001096437 -0.004799428 0.000385326 17 8 0.005972613 0.000000000 -0.002429469 18 6 -0.003211897 0.000000000 0.001496560 19 1 0.000177239 -0.000060193 0.000117090 20 1 0.000177239 0.000060193 0.000117090 21 1 -0.001136434 -0.000000000 -0.000827831 22 1 -0.000239764 -0.000000000 0.002406814 ------------------------------------------------------------------- Cartesian Forces: Max 0.017942145 RMS 0.004127470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019448084 RMS 0.003476452 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 1 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-01 DEPred=-4.32D-01 R= 3.26D-01 Trust test= 3.26D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.00649 0.01179 0.01483 0.01670 Eigenvalues --- 0.01844 0.02008 0.02042 0.02170 0.02188 Eigenvalues --- 0.02205 0.02228 0.02230 0.02238 0.06795 Eigenvalues --- 0.06905 0.07238 0.07573 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.22000 Eigenvalues --- 0.22432 0.23110 0.24458 0.24997 0.25000 Eigenvalues --- 0.25000 0.30434 0.31448 0.34135 0.34141 Eigenvalues --- 0.34668 0.34698 0.34698 0.34842 0.35454 Eigenvalues --- 0.35576 0.35621 0.36238 0.40269 0.42417 Eigenvalues --- 0.43107 0.45559 0.46641 0.46659 0.47155 Eigenvalues --- 0.47459 0.49696 0.95756 4.885021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.25285357D-03 EMin= 5.10641108D-03 Quartic linear search produced a step of 0.13862. Iteration 1 RMS(Cart)= 0.06953215 RMS(Int)= 0.00090433 Iteration 2 RMS(Cart)= 0.00237036 RMS(Int)= 0.00003159 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00003158 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61641 -0.00127 0.00220 -0.00809 -0.00589 2.61052 R2 2.28264 0.00579 -0.00237 0.01337 0.01100 2.29364 R3 2.87148 0.00371 0.00006 0.01354 0.01360 2.88507 R4 2.71391 -0.00785 0.00612 -0.03403 -0.02791 2.68600 R5 1.90149 0.00146 0.00005 0.00342 0.00347 1.90496 R6 2.71129 -0.01226 0.00641 -0.04687 -0.04045 2.67084 R7 2.64945 -0.00248 0.00113 -0.00964 -0.00844 2.64101 R8 2.63573 0.00342 0.00072 0.00660 0.00726 2.64299 R9 2.83990 0.00386 -0.00159 0.01672 0.01514 2.85504 R10 2.61906 0.00364 -0.00116 0.01235 0.01112 2.63018 R11 2.04924 -0.00078 -0.00003 -0.00241 -0.00244 2.04681 R12 2.60764 0.00187 -0.00212 0.01034 0.00820 2.61584 R13 2.04679 -0.00003 0.00000 -0.00011 -0.00011 2.04668 R14 2.62068 -0.00190 -0.00075 -0.00279 -0.00348 2.61719 R15 2.04751 0.00018 0.00000 0.00058 0.00058 2.04809 R16 2.03809 0.00486 0.00014 0.01477 0.01491 2.05300 R17 2.06189 0.00054 0.00036 0.00103 0.00139 2.06328 R18 2.06709 -0.00375 -0.00053 -0.01128 -0.01181 2.05528 R19 2.06709 -0.00375 -0.00053 -0.01128 -0.01181 2.05528 R20 2.06167 -0.00015 -0.00000 -0.00048 -0.00048 2.06119 R21 2.06167 -0.00015 -0.00000 -0.00048 -0.00048 2.06119 R22 2.06241 0.00001 0.00003 -0.00003 0.00001 2.06242 A1 2.22897 -0.00371 0.00813 -0.02911 -0.02098 2.20799 A2 1.96827 0.00097 -0.00421 0.01081 0.00660 1.97487 A3 2.08595 0.00275 -0.00392 0.01830 0.01438 2.10033 A4 2.40677 0.00429 0.01983 -0.00449 0.01534 2.42210 A5 1.93817 -0.00031 -0.00994 0.01489 0.00494 1.94311 A6 1.93825 -0.00398 -0.00989 -0.01039 -0.02028 1.91797 A7 2.19532 0.01457 0.02018 0.03597 0.05611 2.25142 A8 2.02273 -0.01945 -0.01567 -0.06047 -0.07619 1.94654 A9 2.06514 0.00488 -0.00451 0.02450 0.02008 2.08522 A10 2.05907 -0.00552 -0.00095 -0.02535 -0.02634 2.03272 A11 2.20147 0.00233 0.01117 -0.00571 0.00548 2.20694 A12 2.02265 0.00318 -0.01022 0.03106 0.02087 2.04352 A13 2.14311 0.00360 0.00260 0.01655 0.01903 2.16213 A14 2.06114 -0.00235 -0.00132 -0.01205 -0.01331 2.04783 A15 2.07894 -0.00125 -0.00128 -0.00450 -0.00572 2.07322 A16 2.07491 -0.00141 -0.00075 -0.00225 -0.00309 2.07182 A17 2.09984 0.00108 0.00040 0.00369 0.00413 2.10397 A18 2.10843 0.00033 0.00035 -0.00143 -0.00104 2.10739 A19 2.10392 -0.00564 -0.00024 -0.02652 -0.02671 2.07720 A20 2.10005 0.00311 0.00012 0.01526 0.01536 2.11541 A21 2.07922 0.00253 0.00012 0.01126 0.01136 2.09057 A22 2.12023 0.00409 0.00385 0.01307 0.01704 2.13727 A23 2.06633 -0.00032 -0.00187 0.00536 0.00342 2.06975 A24 2.09663 -0.00378 -0.00198 -0.01842 -0.02047 2.07617 A25 1.92021 -0.00365 -0.00117 -0.02067 -0.02179 1.89842 A26 1.95922 0.00109 0.00019 0.00549 0.00570 1.96492 A27 1.95922 0.00109 0.00019 0.00549 0.00570 1.96492 A28 1.86673 0.00221 -0.00022 0.01888 0.01870 1.88543 A29 1.86673 0.00221 -0.00022 0.01888 0.01870 1.88543 A30 1.88708 -0.00281 0.00125 -0.02674 -0.02549 1.86160 A31 1.89292 -0.00062 -0.00002 -0.00484 -0.00487 1.88805 A32 1.89292 -0.00062 -0.00002 -0.00484 -0.00487 1.88805 A33 1.99404 0.00225 0.00006 0.01670 0.01676 2.01081 A34 1.87588 0.00013 0.00001 -0.00182 -0.00184 1.87404 A35 1.90231 -0.00062 -0.00001 -0.00309 -0.00310 1.89921 A36 1.90231 -0.00062 -0.00001 -0.00309 -0.00310 1.89921 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.12548 0.00026 0.00001 0.00368 0.00368 2.12916 D6 -2.12548 -0.00026 -0.00001 -0.00368 -0.00368 -2.12916 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.01611 0.00026 0.00001 0.00368 0.00368 -1.01243 D9 1.01611 -0.00026 -0.00001 -0.00368 -0.00368 1.01243 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D24 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -1.06504 0.00103 -0.00095 0.01344 0.01247 -1.05257 D29 1.06504 -0.00103 0.00095 -0.01344 -0.01247 1.05257 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D31 2.07655 0.00103 -0.00095 0.01344 0.01247 2.08903 D32 -2.07655 -0.00103 0.00095 -0.01344 -0.01247 -2.08903 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019448 0.000450 NO RMS Force 0.003494 0.000300 NO Maximum Displacement 0.220483 0.001800 NO RMS Displacement 0.070383 0.001200 NO Predicted change in Energy=-1.893551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242811 -0.000000 -0.128383 2 7 0 0.077681 0.000000 1.215352 3 6 0 1.236832 0.000000 2.037946 4 6 0 2.597839 0.000000 1.656883 5 6 0 3.535650 -0.000000 2.694488 6 6 0 3.198680 -0.000000 4.044914 7 6 0 1.859723 -0.000000 4.396076 8 6 0 0.902691 0.000000 3.394976 9 1 0 -0.147885 0.000000 3.671672 10 1 0 1.551759 -0.000000 5.435203 11 1 0 3.970381 -0.000000 4.804837 12 1 0 4.582956 -0.000000 2.418250 13 6 0 3.134514 0.000000 0.244595 14 1 0 4.225664 -0.000000 0.283374 15 1 0 2.817876 -0.872368 -0.322510 16 1 0 2.817876 0.872368 -0.322510 17 8 0 0.538609 -0.000000 -1.057119 18 6 0 -1.747534 -0.000000 -0.386583 19 1 0 -1.990043 0.878909 -0.985255 20 1 0 -1.990043 -0.878909 -0.985255 21 1 0 -2.372705 0.000000 0.508000 22 1 0 -0.750620 0.000000 1.789901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.381427 0.000000 3 C 2.623418 1.421370 0.000000 4 C 3.355066 2.558544 1.413347 0.000000 5 C 4.716499 3.761036 2.390734 1.398611 0.000000 6 C 5.409276 4.212725 2.806557 2.462458 1.391832 7 C 4.989126 3.645913 2.439011 2.836899 2.388333 8 C 3.704893 2.330537 1.397563 2.427858 2.724547 9 H 3.801241 2.466655 2.141612 3.405639 3.810947 10 H 5.845851 4.469904 3.411823 3.920457 3.383391 11 H 6.487499 5.295046 3.889470 3.434164 2.154661 12 H 5.456497 4.663096 3.367666 2.126116 1.083124 13 C 3.397858 3.207273 2.610996 1.510820 2.482516 14 H 4.487405 4.251393 3.465780 2.129868 2.507906 15 H 3.188497 3.261091 2.971948 2.174268 3.221569 16 H 3.188497 3.261091 2.971948 2.174268 3.221569 17 O 1.213741 2.318745 3.172844 3.406793 4.801751 18 C 1.526716 2.428499 3.845099 4.801877 6.115966 19 H 2.135306 3.144938 4.508320 5.366753 6.696736 20 H 2.135306 3.144938 4.508320 5.366753 6.696736 21 H 2.222934 2.550439 3.920394 5.101592 6.299951 22 H 1.984360 1.008062 2.002871 3.351100 4.380683 6 7 8 9 10 6 C 0.000000 7 C 1.384240 0.000000 8 C 2.386207 1.384959 0.000000 9 H 3.367314 2.134303 1.086402 0.000000 10 H 2.155285 1.083801 2.140984 2.449251 0.000000 11 H 1.083054 2.149875 3.376156 4.271320 2.499418 12 H 2.135944 3.365679 3.807670 4.894070 4.276700 13 C 3.800860 4.342797 3.860821 4.745419 5.426557 14 H 3.899214 4.744681 4.552386 5.532494 5.804404 15 H 4.469947 4.893275 4.271846 5.050768 5.959474 16 H 4.469947 4.893275 4.271846 5.050768 5.959474 17 O 5.753843 5.610943 4.466957 4.778361 6.570899 18 C 6.641024 5.990504 4.617779 4.362146 6.691676 19 H 7.279967 6.674721 5.322294 5.084584 7.385060 20 H 7.279967 6.674721 5.322294 5.084584 7.385060 21 H 6.599249 5.747224 4.366102 3.867640 6.299106 22 H 4.547752 3.688636 2.304279 1.975943 4.311516 11 12 13 14 15 11 H 0.000000 12 H 2.463950 0.000000 13 C 4.636214 2.612041 0.000000 14 H 4.528664 2.164567 1.091838 0.000000 15 H 5.327193 3.374656 1.087609 1.763516 0.000000 16 H 5.327193 3.374656 1.087609 1.763516 1.744735 17 O 6.792613 5.332441 2.903995 3.923174 2.548672 18 C 7.723043 6.924030 4.922681 6.010652 4.648451 19 H 8.356094 7.453901 5.342855 6.404445 5.159678 20 H 8.356094 7.453901 5.342855 6.404445 4.853386 21 H 7.661432 7.213201 5.513515 6.602191 5.328499 22 H 5.601579 5.370461 4.181176 5.199329 4.237625 16 17 18 19 20 16 H 0.000000 17 O 2.548672 0.000000 18 C 4.648451 2.382450 0.000000 19 H 4.853386 2.678008 1.090733 0.000000 20 H 5.159678 2.678008 1.090733 1.757818 0.000000 21 H 5.328499 3.305352 1.091384 1.774464 1.774464 22 H 4.237625 3.125321 2.393934 3.163881 3.163881 21 22 21 H 0.000000 22 H 2.067469 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2627197 0.7317378 0.5566927 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.8117695336 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.68D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 5.72D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.006930 -0.000000 -0.015871 Rot= 1.000000 0.000000 -0.000922 -0.000000 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.715410126 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001507472 0.000000002 0.000410366 2 7 -0.006022351 -0.000000000 -0.003711086 3 6 0.002223747 -0.000000000 -0.003998727 4 6 -0.002569965 -0.000000002 -0.000331780 5 6 0.000422521 0.000000001 0.003631519 6 6 0.002062473 -0.000000001 -0.003194606 7 6 -0.002805018 -0.000000000 0.000295513 8 6 0.001877076 0.000000001 0.006442387 9 1 0.000641391 -0.000000000 0.000532913 10 1 0.000282855 0.000000000 -0.000364812 11 1 0.000386216 0.000000000 -0.000605814 12 1 0.000611402 -0.000000000 0.000090864 13 6 0.001533060 -0.000000000 0.001016998 14 1 -0.000371204 0.000000000 -0.000140842 15 1 -0.001600365 -0.000495641 -0.000303989 16 1 -0.001600365 0.000495641 -0.000303989 17 8 0.001413497 -0.000000001 0.001926302 18 6 0.000893464 -0.000000000 -0.000578322 19 1 0.000067318 0.000107466 -0.000125778 20 1 0.000067318 -0.000107466 -0.000125778 21 1 0.000708061 -0.000000000 0.000230400 22 1 0.000271396 -0.000000000 -0.000791739 ------------------------------------------------------------------- Cartesian Forces: Max 0.006442387 RMS 0.001652582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011985667 RMS 0.002516048 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 1 out of 41 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= -1.56D-03 DEPred=-1.89D-03 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 5.0454D-01 4.3501D-01 Trust test= 8.26D-01 RLast= 1.45D-01 DXMaxT set to 4.35D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.00649 0.01161 0.01471 0.01672 Eigenvalues --- 0.01843 0.02008 0.02043 0.02170 0.02188 Eigenvalues --- 0.02205 0.02227 0.02230 0.02238 0.06684 Eigenvalues --- 0.06934 0.07299 0.07613 0.15724 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16302 0.21737 Eigenvalues --- 0.22098 0.23117 0.24520 0.24923 0.25000 Eigenvalues --- 0.27365 0.30634 0.31824 0.34141 0.34308 Eigenvalues --- 0.34668 0.34698 0.34700 0.34842 0.35465 Eigenvalues --- 0.35571 0.35619 0.36206 0.37805 0.42741 Eigenvalues --- 0.44025 0.46039 0.46634 0.46811 0.47189 Eigenvalues --- 0.48870 0.50478 0.93867 2.105911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.96131079D-04 EMin= 5.10641108D-03 Quartic linear search produced a step of -0.26670. Iteration 1 RMS(Cart)= 0.02480320 RMS(Int)= 0.00010969 Iteration 2 RMS(Cart)= 0.00022405 RMS(Int)= 0.00001054 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001054 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 -0.00277 0.00157 -0.00300 -0.00143 2.60909 R2 2.29364 -0.00056 -0.00293 -0.00028 -0.00322 2.29042 R3 2.88507 -0.00161 -0.00363 -0.00108 -0.00470 2.88037 R4 2.68600 0.00249 0.00744 0.00500 0.01245 2.69845 R5 1.90496 -0.00067 -0.00093 -0.00032 -0.00125 1.90371 R6 2.67084 -0.00369 0.01079 -0.00736 0.00343 2.67427 R7 2.64101 0.00557 0.00225 0.00854 0.01078 2.65179 R8 2.64299 0.00093 -0.00194 0.00336 0.00144 2.64443 R9 2.85504 -0.00098 -0.00404 -0.00111 -0.00515 2.84989 R10 2.63018 -0.00314 -0.00297 -0.00406 -0.00702 2.62317 R11 2.04681 0.00057 0.00065 0.00065 0.00130 2.04811 R12 2.61584 0.00264 -0.00219 0.00346 0.00127 2.61710 R13 2.04668 -0.00015 0.00003 -0.00033 -0.00030 2.04638 R14 2.61719 -0.00039 0.00093 -0.00181 -0.00089 2.61630 R15 2.04809 -0.00043 -0.00015 -0.00076 -0.00091 2.04717 R16 2.05300 -0.00048 -0.00398 0.00212 -0.00186 2.05115 R17 2.06328 -0.00038 -0.00037 -0.00011 -0.00048 2.06280 R18 2.05528 0.00102 0.00315 -0.00076 0.00239 2.05767 R19 2.05528 0.00102 0.00315 -0.00076 0.00239 2.05767 R20 2.06119 0.00014 0.00013 0.00020 0.00033 2.06151 R21 2.06119 0.00014 0.00013 0.00020 0.00033 2.06151 R22 2.06242 -0.00022 -0.00000 -0.00042 -0.00042 2.06200 A1 2.20799 -0.00401 0.00559 -0.00524 0.00035 2.20835 A2 1.97487 0.00269 -0.00176 0.00363 0.00187 1.97674 A3 2.10033 0.00132 -0.00384 0.00161 -0.00222 2.09810 A4 2.42210 -0.01197 -0.00409 -0.00886 -0.01295 2.40916 A5 1.94311 0.00551 -0.00132 0.00483 0.00352 1.94663 A6 1.91797 0.00646 0.00541 0.00402 0.00943 1.92740 A7 2.25142 -0.01081 -0.01496 0.00580 -0.00916 2.24227 A8 1.94654 0.01199 0.02032 -0.00118 0.01915 1.96569 A9 2.08522 -0.00118 -0.00536 -0.00463 -0.00999 2.07523 A10 2.03272 0.00249 0.00703 0.00035 0.00739 2.04012 A11 2.20694 -0.00549 -0.00146 -0.00012 -0.00159 2.20535 A12 2.04352 0.00300 -0.00557 -0.00023 -0.00580 2.03772 A13 2.16213 -0.00080 -0.00507 0.00374 -0.00131 2.16083 A14 2.04783 0.00065 0.00355 -0.00155 0.00198 2.04981 A15 2.07322 0.00015 0.00153 -0.00219 -0.00068 2.07254 A16 2.07182 0.00052 0.00082 -0.00062 0.00021 2.07203 A17 2.10397 -0.00098 -0.00110 -0.00237 -0.00347 2.10050 A18 2.10739 0.00046 0.00028 0.00299 0.00326 2.11066 A19 2.07720 0.00018 0.00712 -0.00471 0.00240 2.07960 A20 2.11541 -0.00026 -0.00410 0.00199 -0.00209 2.11331 A21 2.09057 0.00008 -0.00303 0.00272 -0.00030 2.09027 A22 2.13727 -0.00121 -0.00455 0.00587 0.00130 2.13856 A23 2.06975 0.00130 -0.00091 0.00276 0.00186 2.07162 A24 2.07617 -0.00009 0.00546 -0.00863 -0.00316 2.07301 A25 1.89842 0.00100 0.00581 0.00073 0.00653 1.90496 A26 1.96492 -0.00115 -0.00152 -0.00502 -0.00657 1.95835 A27 1.96492 -0.00115 -0.00152 -0.00502 -0.00657 1.95835 A28 1.88543 0.00069 -0.00499 0.00901 0.00402 1.88945 A29 1.88543 0.00069 -0.00499 0.00901 0.00402 1.88945 A30 1.86160 0.00002 0.00680 -0.00759 -0.00085 1.86075 A31 1.88805 0.00008 0.00130 -0.00057 0.00073 1.88878 A32 1.88805 0.00008 0.00130 -0.00057 0.00073 1.88878 A33 2.01081 -0.00102 -0.00447 -0.00129 -0.00576 2.00505 A34 1.87404 0.00006 0.00049 0.00038 0.00088 1.87492 A35 1.89921 0.00043 0.00083 0.00107 0.00189 1.90110 A36 1.89921 0.00043 0.00083 0.00107 0.00189 1.90110 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D5 2.12916 -0.00008 -0.00098 0.00007 -0.00090 2.12826 D6 -2.12916 0.00008 0.00098 -0.00007 0.00090 -2.12826 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.01243 -0.00008 -0.00098 0.00007 -0.00090 -1.01333 D9 1.01243 0.00008 0.00098 -0.00007 0.00090 1.01333 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D27 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D28 -1.05257 0.00082 -0.00333 0.00862 0.00527 -1.04730 D29 1.05257 -0.00082 0.00333 -0.00862 -0.00527 1.04730 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.08903 0.00082 -0.00333 0.00862 0.00527 2.09429 D32 -2.08903 -0.00082 0.00333 -0.00862 -0.00527 -2.09429 D33 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D40 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011986 0.000450 NO RMS Force 0.002528 0.000300 NO Maximum Displacement 0.080253 0.001800 NO RMS Displacement 0.024777 0.001200 NO Predicted change in Energy=-3.923482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235903 0.000000 -0.126937 2 7 0 0.061233 -0.000000 1.221380 3 6 0 1.222209 -0.000000 2.052762 4 6 0 2.583087 -0.000000 1.664567 5 6 0 3.534077 -0.000000 2.691144 6 6 0 3.212793 -0.000000 4.041570 7 6 0 1.877198 -0.000000 4.407852 8 6 0 0.906998 -0.000000 3.420170 9 1 0 -0.137854 0.000000 3.714140 10 1 0 1.583182 0.000000 5.450508 11 1 0 3.995270 -0.000000 4.790165 12 1 0 4.579150 0.000000 2.403962 13 6 0 3.109661 -0.000000 0.251389 14 1 0 4.200971 0.000000 0.275969 15 1 0 2.781095 -0.873106 -0.310194 16 1 0 2.781095 0.873106 -0.310194 17 8 0 0.559956 -0.000000 -1.041074 18 6 0 -1.732978 0.000000 -0.413355 19 1 0 -1.964968 0.879332 -1.015876 20 1 0 -1.964968 -0.879332 -1.015876 21 1 0 -2.369897 0.000000 0.472631 22 1 0 -0.774318 0.000000 1.784150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380669 0.000000 3 C 2.622437 1.427957 0.000000 4 C 3.340088 2.560500 1.415162 0.000000 5 C 4.706838 3.771054 2.398388 1.399372 0.000000 6 C 5.410171 4.229161 2.813855 2.458998 1.388119 7 C 5.002950 3.667606 2.444475 2.832647 2.385862 8 C 3.726687 2.355844 1.403269 2.427224 2.726357 9 H 3.842328 2.500697 2.147079 3.406504 3.811771 10 H 5.866597 4.494647 3.416866 3.915757 3.379361 11 H 6.486965 5.311579 3.896568 3.429814 2.149090 12 H 5.439685 4.670126 3.375262 2.128608 1.083813 13 C 3.366887 3.199031 2.609104 1.508096 2.476395 14 H 4.455130 4.246320 3.468431 2.132077 2.505557 15 H 3.146136 3.241247 2.962432 2.168226 3.215170 16 H 3.146136 3.241247 2.962432 2.168226 3.215170 17 O 1.212038 2.316769 3.163921 3.378395 4.772299 18 C 1.524227 2.427251 3.849008 4.790216 6.113900 19 H 2.133800 3.143888 4.510861 5.351897 6.689896 20 H 2.133800 3.143888 4.510861 5.351897 6.689896 21 H 2.216622 2.543819 3.924288 5.094385 6.307036 22 H 1.985484 1.007401 2.014516 3.359534 4.402829 6 7 8 9 10 6 C 0.000000 7 C 1.384910 0.000000 8 C 2.388059 1.384486 0.000000 9 H 3.366607 2.131120 1.085419 0.000000 10 H 2.154237 1.083317 2.139975 2.444778 0.000000 11 H 1.082897 2.152300 3.378507 4.270895 2.500844 12 H 2.132766 3.363944 3.810167 4.895579 4.272852 13 C 3.791584 4.335338 3.859132 4.747315 5.418577 14 H 3.893103 4.740504 4.553708 5.535921 5.799023 15 H 4.459431 4.882551 4.264994 5.047558 5.948360 16 H 4.459431 4.882551 4.264994 5.047558 5.948360 17 O 5.733307 5.605882 4.474722 4.806141 6.571729 18 C 6.656350 6.023072 4.654609 4.425001 6.736601 19 H 7.291104 6.704647 5.357231 5.146321 7.428103 20 H 7.291104 6.704647 5.357231 5.146321 7.428103 21 H 6.625990 5.789972 4.407497 3.935657 6.356579 22 H 4.581811 3.730194 2.345930 2.032227 4.358897 11 12 13 14 15 11 H 0.000000 12 H 2.456599 0.000000 13 C 4.624369 2.606332 0.000000 14 H 4.518880 2.161336 1.091587 0.000000 15 H 5.315091 3.370750 1.088873 1.766903 0.000000 16 H 5.315091 3.370750 1.088873 1.766903 1.746212 17 O 6.767919 5.293599 2.858576 3.871898 2.495989 18 C 7.738827 6.912324 4.888050 5.973853 4.598892 19 H 8.367065 7.435993 5.303871 6.360888 5.108243 20 H 8.367065 7.435993 5.303871 6.360888 4.798244 21 H 7.691323 7.212439 5.484022 6.573810 5.282788 22 H 5.637827 5.389229 4.175482 5.198857 4.217767 16 17 18 19 20 16 H 0.000000 17 O 2.495989 0.000000 18 C 4.598892 2.377304 0.000000 19 H 4.798244 2.673780 1.090906 0.000000 20 H 5.108243 2.673780 1.090906 1.758663 0.000000 21 H 5.282788 3.297778 1.091163 1.775625 1.775625 22 H 4.217767 3.124448 2.397510 3.167179 3.167179 21 22 21 H 0.000000 22 H 2.065419 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2825958 0.7303494 0.5570855 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.0249517448 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.73D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 5.80D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.002904 0.000000 0.006273 Rot= 1.000000 -0.000000 0.000260 0.000000 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.715858028 A.U. after 12 cycles NFock= 12 Conv=0.96D-09 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093064 -0.000000003 0.001151869 2 7 -0.001248937 0.000000000 0.000859025 3 6 0.003011737 0.000000001 -0.002028087 4 6 -0.002860487 -0.000000000 0.000266882 5 6 0.000195048 -0.000000000 0.001744724 6 6 0.001365142 -0.000000000 -0.001141650 7 6 -0.002032925 0.000000000 0.000218313 8 6 0.000309152 -0.000000001 0.000382480 9 1 -0.000318505 0.000000000 0.000098224 10 1 -0.000017735 -0.000000000 -0.000119470 11 1 0.000099018 0.000000000 -0.000081934 12 1 0.000001582 -0.000000000 -0.000107858 13 6 0.000425443 0.000000000 -0.001105056 14 1 -0.000381107 -0.000000000 0.000151952 15 1 -0.000575501 0.000435185 -0.000268854 16 1 -0.000575502 -0.000435185 -0.000268854 17 8 0.002403031 0.000000001 -0.000238211 18 6 -0.000025071 0.000000001 -0.000012880 19 1 0.000032827 -0.000008551 0.000007254 20 1 0.000032828 0.000008551 0.000007254 21 1 0.000061064 0.000000000 0.000005755 22 1 0.000191962 0.000000000 0.000479124 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011737 RMS 0.000823487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005959746 RMS 0.001132047 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 1 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.48D-04 DEPred=-3.92D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 7.3160D-01 1.2401D-01 Trust test= 1.14D+00 RLast= 4.13D-02 DXMaxT set to 4.35D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.00649 0.01162 0.01474 0.01671 Eigenvalues --- 0.01843 0.02008 0.02043 0.02169 0.02188 Eigenvalues --- 0.02205 0.02227 0.02230 0.02238 0.06725 Eigenvalues --- 0.06853 0.07272 0.07611 0.15492 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16407 0.20911 Eigenvalues --- 0.21991 0.22466 0.24517 0.24898 0.25000 Eigenvalues --- 0.28356 0.30622 0.32281 0.34141 0.34380 Eigenvalues --- 0.34668 0.34698 0.34703 0.34829 0.35461 Eigenvalues --- 0.35560 0.35619 0.36234 0.38101 0.42614 Eigenvalues --- 0.44035 0.46027 0.46614 0.46688 0.47187 Eigenvalues --- 0.49161 0.51272 0.93613 2.157141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.33813632D-05 EMin= 5.10641108D-03 Quartic linear search produced a step of 0.17764. Iteration 1 RMS(Cart)= 0.00685013 RMS(Int)= 0.00001310 Iteration 2 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000269 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60909 -0.00142 -0.00025 -0.00198 -0.00224 2.60685 R2 2.29042 0.00176 -0.00057 0.00092 0.00035 2.29077 R3 2.88037 -0.00010 -0.00084 -0.00122 -0.00206 2.87831 R4 2.69845 -0.00242 0.00221 -0.00090 0.00131 2.69976 R5 1.90371 0.00011 -0.00022 0.00010 -0.00012 1.90359 R6 2.67427 -0.00384 0.00061 -0.00452 -0.00391 2.67036 R7 2.65179 -0.00006 0.00192 0.00119 0.00310 2.65490 R8 2.64443 0.00080 0.00026 0.00222 0.00247 2.64690 R9 2.84989 0.00101 -0.00091 0.00154 0.00062 2.85051 R10 2.62317 -0.00043 -0.00125 -0.00253 -0.00378 2.61939 R11 2.04811 0.00003 0.00023 0.00025 0.00048 2.04859 R12 2.61710 0.00184 0.00022 0.00329 0.00351 2.62061 R13 2.04638 0.00001 -0.00005 0.00005 -0.00000 2.04638 R14 2.61630 -0.00069 -0.00016 -0.00209 -0.00225 2.61405 R15 2.04717 -0.00011 -0.00016 -0.00044 -0.00061 2.04657 R16 2.05115 0.00033 -0.00033 0.00042 0.00009 2.05123 R17 2.06280 -0.00038 -0.00008 -0.00114 -0.00122 2.06158 R18 2.05767 -0.00004 0.00042 0.00009 0.00052 2.05819 R19 2.05767 -0.00004 0.00042 0.00009 0.00052 2.05819 R20 2.06151 -0.00002 0.00006 -0.00003 0.00003 2.06154 R21 2.06151 -0.00002 0.00006 -0.00003 0.00003 2.06154 R22 2.06200 -0.00003 -0.00007 -0.00010 -0.00017 2.06183 A1 2.20835 -0.00253 0.00006 -0.00154 -0.00147 2.20687 A2 1.97674 0.00126 0.00033 0.00085 0.00118 1.97792 A3 2.09810 0.00127 -0.00040 0.00069 0.00029 2.09840 A4 2.40916 -0.00596 -0.00230 -0.00733 -0.00963 2.39953 A5 1.94663 0.00346 0.00062 0.00661 0.00723 1.95386 A6 1.92740 0.00250 0.00168 0.00072 0.00239 1.92979 A7 2.24227 -0.00370 -0.00163 0.00331 0.00168 2.24395 A8 1.96569 0.00193 0.00340 -0.00466 -0.00126 1.96443 A9 2.07523 0.00177 -0.00177 0.00135 -0.00042 2.07481 A10 2.04012 -0.00013 0.00131 -0.00062 0.00070 2.04082 A11 2.20535 -0.00243 -0.00028 0.00142 0.00114 2.20649 A12 2.03772 0.00256 -0.00103 -0.00080 -0.00184 2.03588 A13 2.16083 -0.00044 -0.00023 0.00030 0.00007 2.16090 A14 2.04981 0.00011 0.00035 -0.00078 -0.00043 2.04939 A15 2.07254 0.00032 -0.00012 0.00048 0.00036 2.07290 A16 2.07203 0.00003 0.00004 -0.00005 -0.00002 2.07202 A17 2.10050 -0.00014 -0.00062 -0.00119 -0.00180 2.09869 A18 2.11066 0.00012 0.00058 0.00124 0.00182 2.11247 A19 2.07960 -0.00046 0.00043 -0.00095 -0.00052 2.07908 A20 2.11331 0.00028 -0.00037 0.00074 0.00036 2.11368 A21 2.09027 0.00018 -0.00005 0.00021 0.00016 2.09043 A22 2.13856 -0.00077 0.00023 -0.00004 0.00019 2.13876 A23 2.07162 0.00039 0.00033 -0.00038 -0.00005 2.07156 A24 2.07301 0.00038 -0.00056 0.00042 -0.00014 2.07286 A25 1.90496 0.00000 0.00116 0.00008 0.00124 1.90620 A26 1.95835 -0.00001 -0.00117 -0.00074 -0.00192 1.95643 A27 1.95835 -0.00001 -0.00117 -0.00074 -0.00192 1.95643 A28 1.88945 0.00031 0.00071 0.00201 0.00272 1.89217 A29 1.88945 0.00031 0.00071 0.00201 0.00272 1.89217 A30 1.86075 -0.00058 -0.00015 -0.00244 -0.00260 1.85814 A31 1.88878 -0.00002 0.00013 0.00005 0.00018 1.88897 A32 1.88878 -0.00002 0.00013 0.00005 0.00018 1.88897 A33 2.00505 -0.00006 -0.00102 -0.00144 -0.00247 2.00258 A34 1.87492 0.00003 0.00016 0.00035 0.00050 1.87542 A35 1.90110 0.00004 0.00034 0.00054 0.00088 1.90198 A36 1.90110 0.00004 0.00034 0.00054 0.00088 1.90198 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D5 2.12826 -0.00000 -0.00016 -0.00023 -0.00039 2.12787 D6 -2.12826 0.00000 0.00016 0.00023 0.00039 -2.12787 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D8 -1.01333 -0.00000 -0.00016 -0.00023 -0.00039 -1.01373 D9 1.01333 0.00000 0.00016 0.00023 0.00039 1.01373 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D28 -1.04730 0.00038 0.00094 0.00210 0.00303 -1.04427 D29 1.04730 -0.00038 -0.00094 -0.00210 -0.00303 1.04427 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.09429 0.00038 0.00094 0.00210 0.00303 2.09732 D32 -2.09429 -0.00038 -0.00094 -0.00210 -0.00303 -2.09732 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D39 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D40 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D41 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005960 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.020827 0.001800 NO RMS Displacement 0.006853 0.001200 NO Predicted change in Energy=-5.702802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233264 -0.000000 -0.121837 2 7 0 0.055380 -0.000000 1.227113 3 6 0 1.219839 0.000000 2.054808 4 6 0 2.578015 0.000000 1.664689 5 6 0 3.532494 0.000000 2.689812 6 6 0 3.215184 0.000000 4.039124 7 6 0 1.878751 -0.000000 4.409357 8 6 0 0.907349 -0.000000 3.424526 9 1 0 -0.136898 -0.000000 3.720811 10 1 0 1.587140 -0.000000 5.452354 11 1 0 4.000951 0.000000 4.784263 12 1 0 4.576958 0.000000 2.399470 13 6 0 3.103718 -0.000000 0.250836 14 1 0 4.194428 -0.000000 0.273290 15 1 0 2.771159 -0.872477 -0.309902 16 1 0 2.771159 0.872477 -0.309902 17 8 0 0.569626 -0.000000 -1.030052 18 6 0 -1.727143 0.000000 -0.418946 19 1 0 -1.954998 0.879506 -1.022816 20 1 0 -1.954998 -0.879506 -1.022816 21 1 0 -2.368273 0.000000 0.463886 22 1 0 -0.779486 -0.000000 1.790786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379486 0.000000 3 C 2.617116 1.428651 0.000000 4 C 3.330911 2.560305 1.413094 0.000000 5 C 4.699608 3.772242 2.398251 1.400681 0.000000 6 C 5.404202 4.229866 2.814056 2.458439 1.386120 7 C 4.999233 3.667609 2.445008 2.832343 2.385729 8 C 3.725277 2.356793 1.404911 2.426551 2.726021 9 H 3.843856 2.501100 2.148557 3.405641 3.811483 10 H 5.863913 4.494324 3.417342 3.915129 3.378763 11 H 6.480617 5.312330 3.896730 3.428773 2.146200 12 H 5.430951 4.671091 3.374765 2.129713 1.084068 13 C 3.357728 3.200857 2.608317 1.508425 2.476379 14 H 4.445288 4.247529 3.467274 2.132788 2.505541 15 H 3.134189 3.240229 2.959673 2.167379 3.215452 16 H 3.134189 3.240229 2.959673 2.167379 3.215452 17 O 1.212224 2.315004 3.152641 3.360842 4.755626 18 C 1.523137 2.426293 3.847618 4.782878 6.109678 19 H 2.132994 3.142823 4.508314 5.342699 6.683541 20 H 2.132994 3.142823 4.508314 5.342699 6.683541 21 H 2.213896 2.540986 3.924995 5.089961 6.306648 22 H 1.989092 1.007337 2.016682 3.359868 4.404704 6 7 8 9 10 6 C 0.000000 7 C 1.386768 0.000000 8 C 2.388270 1.383298 0.000000 9 H 3.367162 2.130008 1.085466 0.000000 10 H 2.155864 1.082996 2.138739 2.443471 0.000000 11 H 1.082895 2.155061 3.379240 4.272321 2.504562 12 H 2.131407 3.364516 3.810088 4.895547 4.273069 13 C 3.789927 4.335186 3.859578 4.747875 5.418099 14 H 3.891070 4.740191 4.553589 5.535864 5.798332 15 H 4.457847 4.881497 4.263913 5.046252 5.946992 16 H 4.457847 4.881497 4.263913 5.046252 5.946992 17 O 5.718000 5.594728 4.467362 4.803111 6.561778 18 C 6.655899 6.026191 4.659702 4.434689 6.742154 19 H 7.288865 6.706688 5.361475 5.155678 7.432907 20 H 7.288865 6.706688 5.361475 5.155678 7.432907 21 H 6.630032 5.796892 4.415325 3.947987 6.366326 22 H 4.583930 3.731372 2.348301 2.034187 4.359816 11 12 13 14 15 11 H 0.000000 12 H 2.453370 0.000000 13 C 4.621362 2.605199 0.000000 14 H 4.515120 2.160317 1.090941 0.000000 15 H 5.312638 3.370879 1.089146 1.768340 0.000000 16 H 5.312638 3.370879 1.089146 1.768340 1.744953 17 O 6.751315 5.274499 2.839419 3.851999 2.475193 18 C 7.738505 6.905444 4.877072 5.961895 4.583429 19 H 8.364750 7.426441 5.290211 6.345776 5.090604 20 H 8.364750 7.426441 5.290211 6.345776 4.779629 21 H 7.696277 7.209905 5.476137 6.565468 5.270078 22 H 5.640344 5.390917 4.177406 5.200251 4.216774 16 17 18 19 20 16 H 0.000000 17 O 2.475193 0.000000 18 C 4.583429 2.376678 0.000000 19 H 4.779629 2.673445 1.090921 0.000000 20 H 5.090604 2.673445 1.090921 1.759012 0.000000 21 H 5.270078 3.295922 1.091073 1.776122 1.776122 22 H 4.216774 3.126856 2.404365 3.173597 3.173597 21 22 21 H 0.000000 22 H 2.070003 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2863303 0.7318445 0.5581758 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.3635044113 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.71D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 5.82D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000880 -0.000000 0.002702 Rot= 1.000000 0.000000 0.000063 -0.000000 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.715937771 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000487005 0.000000013 0.000750636 2 7 0.000374321 -0.000000002 0.001058071 3 6 0.001420802 -0.000000003 -0.000519232 4 6 -0.001372667 0.000000000 0.000038221 5 6 0.000081310 0.000000000 0.000348520 6 6 0.000313080 0.000000000 0.000090507 7 6 -0.000608833 -0.000000001 0.000150132 8 6 0.000131040 0.000000001 -0.000654683 9 1 -0.000315035 -0.000000000 0.000040545 10 1 -0.000002323 0.000000001 0.000095660 11 1 -0.000103097 -0.000000001 0.000144918 12 1 -0.000183192 0.000000000 -0.000084310 13 6 -0.000450460 -0.000000000 -0.001229194 14 1 -0.000045953 0.000000000 0.000168154 15 1 -0.000122788 0.000556555 -0.000150885 16 1 -0.000122788 -0.000556555 -0.000150885 17 8 0.001910873 -0.000000005 -0.000406607 18 6 -0.000270726 -0.000000004 0.000089770 19 1 -0.000023606 -0.000034548 0.000025415 20 1 -0.000023608 0.000034548 0.000025414 21 1 -0.000155824 -0.000000000 -0.000074132 22 1 0.000056477 -0.000000001 0.000243966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910873 RMS 0.000459325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002973535 RMS 0.000673744 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 1 out of 41 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 5 DE= -7.97D-05 DEPred=-5.70D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 7.3160D-01 5.4001D-02 Trust test= 1.40D+00 RLast= 1.80D-02 DXMaxT set to 4.35D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.00649 0.01161 0.01475 0.01672 Eigenvalues --- 0.01843 0.02008 0.02043 0.02169 0.02188 Eigenvalues --- 0.02205 0.02227 0.02230 0.02238 0.06744 Eigenvalues --- 0.06839 0.07262 0.07614 0.14771 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.16202 0.16704 0.18023 Eigenvalues --- 0.22022 0.22853 0.24667 0.24909 0.25027 Eigenvalues --- 0.27923 0.30757 0.32103 0.34141 0.34360 Eigenvalues --- 0.34673 0.34698 0.34702 0.34945 0.35496 Eigenvalues --- 0.35621 0.35631 0.36151 0.37340 0.42033 Eigenvalues --- 0.43379 0.46421 0.46642 0.47087 0.47594 Eigenvalues --- 0.49407 0.57172 0.94087 1.433381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.84173755D-05 EMin= 5.10641108D-03 Quartic linear search produced a step of 0.64113. Iteration 1 RMS(Cart)= 0.00477580 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000083 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60685 -0.00060 -0.00143 -0.00049 -0.00193 2.60493 R2 2.29077 0.00157 0.00022 0.00105 0.00128 2.29205 R3 2.87831 0.00045 -0.00132 0.00144 0.00012 2.87843 R4 2.69976 -0.00212 0.00084 -0.00132 -0.00048 2.69928 R5 1.90359 0.00009 -0.00008 -0.00009 -0.00017 1.90342 R6 2.67036 -0.00223 -0.00250 -0.00171 -0.00421 2.66615 R7 2.65490 -0.00067 0.00199 -0.00005 0.00194 2.65683 R8 2.64690 0.00044 0.00159 0.00098 0.00257 2.64947 R9 2.85051 0.00102 0.00040 0.00188 0.00228 2.85279 R10 2.61939 0.00067 -0.00242 0.00121 -0.00121 2.61817 R11 2.04859 -0.00015 0.00031 -0.00045 -0.00014 2.04845 R12 2.62061 0.00052 0.00225 -0.00019 0.00206 2.62267 R13 2.04638 0.00002 -0.00000 0.00003 0.00003 2.04641 R14 2.61405 -0.00024 -0.00144 -0.00036 -0.00180 2.61225 R15 2.04657 0.00009 -0.00039 0.00038 -0.00001 2.04656 R16 2.05123 0.00031 0.00006 0.00039 0.00045 2.05168 R17 2.06158 -0.00004 -0.00078 0.00032 -0.00047 2.06111 R18 2.05819 -0.00033 0.00033 -0.00098 -0.00065 2.05753 R19 2.05819 -0.00033 0.00033 -0.00098 -0.00065 2.05753 R20 2.06154 -0.00004 0.00002 -0.00007 -0.00006 2.06149 R21 2.06154 -0.00004 0.00002 -0.00007 -0.00006 2.06149 R22 2.06183 0.00003 -0.00011 0.00011 0.00001 2.06183 A1 2.20687 -0.00172 -0.00094 -0.00218 -0.00312 2.20375 A2 1.97792 0.00077 0.00076 0.00092 0.00167 1.97959 A3 2.09840 0.00095 0.00019 0.00126 0.00145 2.09984 A4 2.39953 -0.00297 -0.00617 -0.00092 -0.00709 2.39244 A5 1.95386 0.00171 0.00464 0.00035 0.00499 1.95885 A6 1.92979 0.00126 0.00154 0.00057 0.00210 1.93190 A7 2.24395 -0.00206 0.00108 0.00010 0.00118 2.24513 A8 1.96443 0.00057 -0.00081 -0.00157 -0.00237 1.96206 A9 2.07481 0.00149 -0.00027 0.00146 0.00119 2.07600 A10 2.04082 -0.00057 0.00045 -0.00191 -0.00146 2.03935 A11 2.20649 -0.00124 0.00073 0.00107 0.00180 2.20828 A12 2.03588 0.00181 -0.00118 0.00084 -0.00033 2.03555 A13 2.16090 -0.00017 0.00005 0.00095 0.00099 2.16189 A14 2.04939 -0.00005 -0.00027 -0.00115 -0.00143 2.04796 A15 2.07290 0.00022 0.00023 0.00021 0.00044 2.07334 A16 2.07202 -0.00002 -0.00001 -0.00003 -0.00004 2.07197 A17 2.09869 0.00019 -0.00116 0.00154 0.00038 2.09908 A18 2.11247 -0.00017 0.00117 -0.00151 -0.00034 2.11213 A19 2.07908 -0.00039 -0.00034 -0.00109 -0.00143 2.07765 A20 2.11368 0.00017 0.00023 -0.00006 0.00018 2.11386 A21 2.09043 0.00022 0.00010 0.00115 0.00125 2.09168 A22 2.13876 -0.00035 0.00012 0.00063 0.00075 2.13951 A23 2.07156 0.00012 -0.00003 -0.00048 -0.00051 2.07105 A24 2.07286 0.00022 -0.00009 -0.00015 -0.00024 2.07263 A25 1.90620 -0.00023 0.00079 -0.00213 -0.00133 1.90486 A26 1.95643 0.00026 -0.00123 0.00175 0.00052 1.95695 A27 1.95643 0.00026 -0.00123 0.00175 0.00052 1.95695 A28 1.89217 0.00011 0.00175 -0.00012 0.00163 1.89380 A29 1.89217 0.00011 0.00175 -0.00012 0.00163 1.89380 A30 1.85814 -0.00053 -0.00167 -0.00118 -0.00285 1.85529 A31 1.88897 -0.00001 0.00012 0.00012 0.00023 1.88920 A32 1.88897 -0.00001 0.00012 0.00012 0.00023 1.88920 A33 2.00258 0.00024 -0.00158 0.00141 -0.00017 2.00241 A34 1.87542 -0.00003 0.00032 -0.00051 -0.00018 1.87524 A35 1.90198 -0.00010 0.00056 -0.00062 -0.00006 1.90192 A36 1.90198 -0.00010 0.00056 -0.00062 -0.00006 1.90192 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D5 2.12787 0.00002 -0.00025 0.00024 -0.00001 2.12785 D6 -2.12787 -0.00002 0.00025 -0.00024 0.00001 -2.12785 D7 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D8 -1.01373 0.00002 -0.00025 0.00024 -0.00001 -1.01374 D9 1.01373 -0.00002 0.00025 -0.00024 0.00001 1.01374 D10 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D13 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D15 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D17 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D28 -1.04427 0.00015 0.00194 -0.00046 0.00147 -1.04280 D29 1.04427 -0.00015 -0.00194 0.00046 -0.00147 1.04280 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 2.09732 0.00015 0.00194 -0.00046 0.00147 2.09879 D32 -2.09732 -0.00015 -0.00194 0.00046 -0.00147 -2.09879 D33 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D34 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D35 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D44 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002974 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.019199 0.001800 NO RMS Displacement 0.004781 0.001200 NO Predicted change in Energy=-2.890428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231277 0.000000 -0.116655 2 7 0 0.052192 0.000000 1.232351 3 6 0 1.219263 0.000000 2.055918 4 6 0 2.574421 -0.000000 1.663384 5 6 0 3.530620 -0.000000 2.688762 6 6 0 3.215835 -0.000000 4.038006 7 6 0 1.878992 -0.000000 4.410828 8 6 0 0.907972 0.000000 3.426959 9 1 0 -0.136345 0.000000 3.723863 10 1 0 1.588989 -0.000000 5.454270 11 1 0 4.002642 -0.000000 4.782072 12 1 0 4.574370 -0.000000 2.396141 13 6 0 3.099923 0.000000 0.248167 14 1 0 4.190366 -0.000000 0.271591 15 1 0 2.766299 -0.871268 -0.313145 16 1 0 2.766300 0.871269 -0.313145 17 8 0 0.578221 0.000000 -1.019892 18 6 0 -1.723604 -0.000000 -0.421768 19 1 0 -1.948464 0.879423 -1.026828 20 1 0 -1.948464 -0.879423 -1.026827 21 1 0 -2.369301 -0.000000 0.457733 22 1 0 -0.781860 0.000000 1.797068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378468 0.000000 3 C 2.612305 1.428396 0.000000 4 C 3.322722 2.558794 1.410864 0.000000 5 C 4.692786 3.771020 2.396428 1.402040 0.000000 6 C 5.398499 4.228515 2.813357 2.459724 1.385478 7 C 4.995132 3.666049 2.445577 2.834091 2.386082 8 C 3.722243 2.355560 1.405936 2.426365 2.724558 9 H 3.841691 2.498634 2.149351 3.404970 3.810258 10 H 5.860766 4.492921 3.418405 3.916873 3.379047 11 H 6.474843 5.310986 3.896038 3.430164 2.145868 12 H 5.422950 4.669529 3.372313 2.129960 1.083993 13 C 3.351118 3.202699 2.608610 1.509633 2.478307 14 H 4.438656 4.248240 3.465729 2.132690 2.505590 15 H 3.127808 3.242537 2.960556 2.168546 3.217879 16 H 3.127808 3.242537 2.960556 2.168546 3.217879 17 O 1.212900 2.312857 3.141901 3.344366 4.740335 18 C 1.523198 2.426842 3.846998 4.777121 6.105921 19 H 2.133197 3.143231 4.506795 5.335458 6.678275 20 H 2.133197 3.143231 4.506794 5.335458 6.678275 21 H 2.213835 2.542373 3.928357 5.088613 6.307659 22 H 1.991350 1.007248 2.017795 3.358943 4.403704 6 7 8 9 10 6 C 0.000000 7 C 1.387856 0.000000 8 C 2.387385 1.382345 0.000000 9 H 3.366867 2.129203 1.085702 0.000000 10 H 2.156949 1.082992 2.138638 2.443581 0.000000 11 H 1.082912 2.155855 3.378359 4.272121 2.505507 12 H 2.131042 3.365120 3.808551 4.894250 4.273717 13 C 3.791611 4.338020 3.861265 4.749093 5.420925 14 H 3.890449 4.740858 4.553071 5.535215 5.798907 15 H 4.460236 4.884910 4.266248 5.047958 5.950483 16 H 4.460236 4.884910 4.266248 5.047958 5.950483 17 O 5.704327 5.584329 4.459061 4.797272 6.552590 18 C 6.654896 6.027660 4.662392 4.439104 6.745450 19 H 7.286694 6.707526 5.363659 5.160060 7.435831 20 H 7.286694 6.707526 5.363658 5.160060 7.435831 21 H 6.634162 5.803013 4.422310 3.956475 6.374437 22 H 4.582944 3.729863 2.347782 2.032050 4.358446 11 12 13 14 15 11 H 0.000000 12 H 2.453476 0.000000 13 C 4.622899 2.605337 0.000000 14 H 4.514386 2.158974 1.090695 0.000000 15 H 5.314968 3.371714 1.088800 1.768895 0.000000 16 H 5.314968 3.371714 1.088800 1.768895 1.742537 17 O 6.737169 5.257232 2.822579 3.836081 2.458920 18 C 7.737560 6.899644 4.869828 5.954476 4.574947 19 H 8.362557 7.418724 5.280645 6.335970 5.079691 20 H 8.362557 7.418724 5.280645 6.335970 4.768480 21 H 7.700751 7.209160 5.473237 6.562307 5.265715 22 H 5.639300 5.389628 4.179394 5.200972 4.219188 16 17 18 19 20 16 H 0.000000 17 O 2.458920 0.000000 18 C 4.574947 2.378267 0.000000 19 H 4.768481 2.675364 1.090891 0.000000 20 H 5.079691 2.675364 1.090891 1.758845 0.000000 21 H 5.265715 3.297160 1.091076 1.776065 1.776065 22 H 4.219188 3.128113 2.410418 3.179424 3.179423 21 22 21 H 0.000000 22 H 2.076966 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2871830 0.7334193 0.5591367 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.6269054902 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.68D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 5.83D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000801 0.000000 0.002432 Rot= 1.000000 -0.000000 0.000027 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.715971993 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228917 -0.000000059 0.000055310 2 7 0.000829485 0.000000010 0.000775835 3 6 -0.000195893 0.000000005 0.000603237 4 6 0.000144616 0.000000001 -0.000050639 5 6 -0.000057989 -0.000000002 -0.000476513 6 6 -0.000217255 0.000000002 0.000438630 7 6 0.000310791 -0.000000002 0.000050111 8 6 -0.000206128 -0.000000001 -0.001006697 9 1 -0.000182159 0.000000001 -0.000029560 10 1 -0.000013050 0.000000000 0.000071772 11 1 -0.000086207 -0.000000000 0.000108436 12 1 -0.000101414 -0.000000000 -0.000012489 13 6 -0.000480257 0.000000001 -0.000534516 14 1 0.000118787 -0.000000000 0.000077949 15 1 0.000033550 0.000288166 -0.000027291 16 1 0.000033550 -0.000288166 -0.000027292 17 8 0.000635458 0.000000022 -0.000207765 18 6 -0.000125208 0.000000018 0.000081060 19 1 -0.000010091 -0.000006580 0.000017048 20 1 -0.000010083 0.000006580 0.000017051 21 1 -0.000108098 0.000000002 -0.000039511 22 1 -0.000083487 0.000000002 0.000115832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006697 RMS 0.000266155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001204397 RMS 0.000255838 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 1 out of 41 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= -3.42D-05 DEPred=-2.89D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 7.3160D-01 4.1354D-02 Trust test= 1.18D+00 RLast= 1.38D-02 DXMaxT set to 4.35D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00511 0.00649 0.01159 0.01474 0.01672 Eigenvalues --- 0.01843 0.02008 0.02043 0.02170 0.02188 Eigenvalues --- 0.02205 0.02227 0.02230 0.02238 0.06744 Eigenvalues --- 0.06988 0.07262 0.07611 0.14724 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16095 0.16248 0.16585 0.18489 Eigenvalues --- 0.22025 0.22919 0.24758 0.24969 0.25217 Eigenvalues --- 0.27655 0.30734 0.31796 0.34141 0.34218 Eigenvalues --- 0.34672 0.34698 0.34702 0.34963 0.35487 Eigenvalues --- 0.35621 0.35646 0.36230 0.38034 0.42328 Eigenvalues --- 0.43392 0.46440 0.46643 0.47074 0.47718 Eigenvalues --- 0.49418 0.61530 0.93498 1.141431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-8.27638442D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20370 -0.20370 Iteration 1 RMS(Cart)= 0.00118662 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60493 0.00004 -0.00039 0.00017 -0.00022 2.60471 R2 2.29205 0.00058 0.00026 0.00024 0.00050 2.29255 R3 2.87843 0.00023 0.00002 0.00019 0.00021 2.87864 R4 2.69928 -0.00120 -0.00010 -0.00123 -0.00133 2.69795 R5 1.90342 0.00013 -0.00003 0.00021 0.00017 1.90360 R6 2.66615 -0.00036 -0.00086 0.00020 -0.00066 2.66549 R7 2.65683 -0.00092 0.00039 -0.00119 -0.00079 2.65604 R8 2.64947 -0.00013 0.00052 -0.00034 0.00018 2.64965 R9 2.85279 0.00038 0.00046 0.00024 0.00070 2.85350 R10 2.61817 0.00065 -0.00025 0.00076 0.00051 2.61869 R11 2.04845 -0.00009 -0.00003 -0.00010 -0.00013 2.04832 R12 2.62267 -0.00009 0.00042 -0.00024 0.00018 2.62285 R13 2.04641 0.00001 0.00001 -0.00000 0.00000 2.04641 R14 2.61225 0.00015 -0.00037 0.00035 -0.00001 2.61224 R15 2.04656 0.00007 -0.00000 0.00009 0.00009 2.04665 R16 2.05168 0.00017 0.00009 0.00026 0.00035 2.05204 R17 2.06111 0.00012 -0.00009 0.00038 0.00028 2.06140 R18 2.05753 -0.00023 -0.00013 -0.00040 -0.00054 2.05700 R19 2.05753 -0.00023 -0.00013 -0.00040 -0.00054 2.05700 R20 2.06149 -0.00001 -0.00001 0.00001 -0.00000 2.06148 R21 2.06149 -0.00001 -0.00001 0.00001 -0.00000 2.06148 R22 2.06183 0.00003 0.00000 0.00005 0.00005 2.06188 A1 2.20375 -0.00045 -0.00064 -0.00010 -0.00073 2.20302 A2 1.97959 0.00014 0.00034 -0.00012 0.00023 1.97982 A3 2.09984 0.00031 0.00029 0.00021 0.00051 2.10035 A4 2.39244 -0.00065 -0.00145 0.00019 -0.00126 2.39118 A5 1.95885 0.00037 0.00102 -0.00023 0.00079 1.95964 A6 1.93190 0.00028 0.00043 0.00004 0.00047 1.93237 A7 2.24513 -0.00066 0.00024 -0.00030 -0.00006 2.24507 A8 1.96206 -0.00012 -0.00048 -0.00079 -0.00127 1.96078 A9 2.07600 0.00077 0.00024 0.00109 0.00133 2.07733 A10 2.03935 -0.00036 -0.00030 -0.00064 -0.00094 2.03841 A11 2.20828 -0.00034 0.00037 0.00012 0.00048 2.20877 A12 2.03555 0.00070 -0.00007 0.00052 0.00046 2.03601 A13 2.16189 -0.00012 0.00020 -0.00009 0.00011 2.16200 A14 2.04796 0.00002 -0.00029 0.00004 -0.00025 2.04771 A15 2.07334 0.00010 0.00009 0.00005 0.00014 2.07348 A16 2.07197 0.00001 -0.00001 0.00015 0.00014 2.07212 A17 2.09908 0.00014 0.00008 0.00038 0.00046 2.09953 A18 2.11213 -0.00015 -0.00007 -0.00053 -0.00060 2.11154 A19 2.07765 -0.00009 -0.00029 -0.00006 -0.00035 2.07730 A20 2.11386 0.00004 0.00004 -0.00003 0.00000 2.11386 A21 2.09168 0.00005 0.00025 0.00010 0.00035 2.09203 A22 2.13951 -0.00021 0.00015 -0.00045 -0.00029 2.13921 A23 2.07105 0.00003 -0.00010 -0.00003 -0.00013 2.07092 A24 2.07263 0.00019 -0.00005 0.00047 0.00042 2.07305 A25 1.90486 -0.00014 -0.00027 -0.00060 -0.00087 1.90399 A26 1.95695 0.00016 0.00011 0.00038 0.00048 1.95743 A27 1.95695 0.00016 0.00011 0.00038 0.00048 1.95743 A28 1.89380 0.00002 0.00033 0.00013 0.00046 1.89426 A29 1.89380 0.00002 0.00033 0.00013 0.00046 1.89426 A30 1.85529 -0.00022 -0.00058 -0.00041 -0.00099 1.85430 A31 1.88920 -0.00002 0.00005 -0.00009 -0.00004 1.88916 A32 1.88920 -0.00002 0.00005 -0.00009 -0.00004 1.88916 A33 2.00241 0.00016 -0.00004 0.00040 0.00037 2.00278 A34 1.87524 -0.00000 -0.00004 0.00002 -0.00002 1.87522 A35 1.90192 -0.00007 -0.00001 -0.00013 -0.00014 1.90178 A36 1.90192 -0.00007 -0.00001 -0.00013 -0.00014 1.90178 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D5 2.12785 0.00001 -0.00000 0.00004 0.00003 2.12789 D6 -2.12785 -0.00001 0.00000 -0.00004 -0.00003 -2.12789 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D8 -1.01374 0.00001 -0.00000 0.00004 0.00003 -1.01371 D9 1.01374 -0.00001 0.00000 -0.00004 -0.00003 1.01371 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D11 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D12 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D14 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D16 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D21 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D22 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D28 -1.04280 0.00003 0.00030 0.00000 0.00030 -1.04250 D29 1.04280 -0.00003 -0.00030 -0.00000 -0.00030 1.04250 D30 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D31 2.09879 0.00003 0.00030 0.00000 0.00030 2.09909 D32 -2.09879 -0.00003 -0.00030 -0.00000 -0.00030 -2.09909 D33 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001204 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.004423 0.001800 NO RMS Displacement 0.001187 0.001200 YES Predicted change in Energy=-4.138246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230365 -0.000001 -0.115119 2 7 0 0.052404 -0.000000 1.233916 3 6 0 1.219521 -0.000000 2.056197 4 6 0 2.574025 -0.000000 1.662662 5 6 0 3.530156 0.000000 2.688234 6 6 0 3.215287 0.000000 4.037737 7 6 0 1.878400 0.000000 4.410753 8 6 0 0.907611 -0.000000 3.426668 9 1 0 -0.137080 -0.000000 3.722944 10 1 0 1.588513 0.000000 5.454275 11 1 0 4.001742 0.000000 4.782177 12 1 0 4.573803 0.000000 2.395503 13 6 0 3.099194 -0.000000 0.246924 14 1 0 4.189774 0.000000 0.270942 15 1 0 2.765492 -0.870717 -0.314647 16 1 0 2.765491 0.870716 -0.314647 17 8 0 0.580426 -0.000000 -1.017552 18 6 0 -1.722582 0.000000 -0.421339 19 1 0 -1.946951 0.879415 -1.026587 20 1 0 -1.946952 -0.879414 -1.026587 21 1 0 -2.369256 0.000000 0.457476 22 1 0 -0.781563 -0.000000 1.798923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378352 0.000000 3 C 2.610897 1.427693 0.000000 4 C 3.320408 2.557810 1.410514 0.000000 5 C 4.690449 3.769589 2.395518 1.402136 0.000000 6 C 5.396177 4.226729 2.812398 2.460122 1.385749 7 C 4.993035 3.664226 2.445006 2.834766 2.386497 8 C 3.720113 2.353622 1.405517 2.426655 2.724524 9 H 3.839196 2.496229 2.149049 3.405121 3.810412 10 H 5.858880 4.491221 3.418054 3.917597 3.379491 11 H 6.472576 5.309183 3.895089 3.430707 2.146389 12 H 5.420633 4.668226 3.371400 2.129829 1.083924 13 C 3.349185 3.202668 2.608954 1.510005 2.479057 14 H 4.436967 4.247959 3.465479 2.132494 2.505673 15 H 3.126199 3.242999 2.961262 2.168999 3.218720 16 H 3.126199 3.242999 2.961262 2.168999 3.218720 17 O 1.213165 2.312556 3.139486 3.340356 4.736429 18 C 1.523312 2.427024 3.846316 4.775341 6.104154 19 H 2.133264 3.143353 4.505938 5.333353 6.676224 20 H 2.133263 3.143353 4.505938 5.333354 6.676225 21 H 2.214209 2.543088 3.928770 5.088074 6.307087 22 H 1.991826 1.007340 2.017555 3.358353 4.402476 6 7 8 9 10 6 C 0.000000 7 C 1.387950 0.000000 8 C 2.387211 1.382337 0.000000 9 H 3.367114 2.129611 1.085890 0.000000 10 H 2.157075 1.083039 2.138883 2.444419 0.000000 11 H 1.082914 2.155583 3.378025 4.272215 2.505073 12 H 2.131314 3.365476 3.808447 4.894335 4.274113 13 C 3.792590 4.339102 3.861840 4.749335 5.422054 14 H 3.890806 4.741359 4.553153 5.535159 5.799440 15 H 4.461357 4.886152 4.267002 5.048288 5.951797 16 H 4.461357 4.886152 4.267002 5.048288 5.951797 17 O 5.700740 5.581328 4.456247 4.794488 6.549869 18 C 6.653262 6.026290 4.661015 4.437217 6.744345 19 H 7.284878 6.706068 5.362217 5.158202 7.434679 20 H 7.284879 6.706068 5.362218 5.158202 7.434680 21 H 6.633656 5.802670 4.421985 3.955488 6.374319 22 H 4.581168 3.727876 2.345818 2.029092 4.356474 11 12 13 14 15 11 H 0.000000 12 H 2.454274 0.000000 13 C 4.624188 2.605929 0.000000 14 H 4.515152 2.158991 1.090845 0.000000 15 H 5.316397 3.372396 1.088516 1.769080 0.000000 16 H 5.316397 3.372396 1.088516 1.769080 1.741433 17 O 6.733666 5.253190 2.818349 3.832442 2.454941 18 C 7.735920 6.897758 4.867863 5.952748 4.573000 19 H 8.360745 7.416489 5.278141 6.333747 5.077099 20 H 8.360746 7.416490 5.278142 6.333748 4.765927 21 H 7.700173 7.208469 5.472502 6.561683 5.264975 22 H 5.637359 5.388493 4.179590 5.200858 4.219825 16 17 18 19 20 16 H 0.000000 17 O 2.454940 0.000000 18 C 4.573000 2.378931 0.000000 19 H 4.765926 2.676021 1.090889 0.000000 20 H 5.077099 2.676021 1.090889 1.758830 0.000000 21 H 5.264975 3.297929 1.091102 1.775995 1.775995 22 H 4.219825 3.128505 2.411447 3.180410 3.180410 21 22 21 H 0.000000 22 H 2.078521 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2867028 0.7341041 0.5595035 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.7249481882 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.68D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 5.82D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000334 -0.000000 0.000466 Rot= 1.000000 0.000000 0.000008 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.715977455 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080480 0.000000181 -0.000093765 2 7 0.000468807 -0.000000033 0.000326003 3 6 -0.000413690 -0.000000007 0.000510043 4 6 0.000370606 0.000000000 0.000002953 5 6 -0.000087036 0.000000002 -0.000398184 6 6 -0.000259282 -0.000000001 0.000318777 7 6 0.000366437 0.000000003 0.000023628 8 6 -0.000127005 -0.000000002 -0.000548616 9 1 -0.000037123 -0.000000001 -0.000024482 10 1 -0.000005445 0.000000000 0.000037246 11 1 -0.000038752 -0.000000001 0.000052265 12 1 -0.000039885 0.000000000 0.000012286 13 6 -0.000241912 0.000000001 -0.000174996 14 1 0.000036717 -0.000000001 0.000015823 15 1 0.000032592 0.000094995 -0.000022991 16 1 0.000032593 -0.000094998 -0.000022988 17 8 0.000185765 -0.000000069 -0.000046640 18 6 -0.000054616 -0.000000055 0.000031076 19 1 -0.000009307 -0.000005706 0.000006959 20 1 -0.000009333 0.000005703 0.000006951 21 1 -0.000050281 -0.000000005 -0.000021424 22 1 -0.000039370 -0.000000007 0.000010075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548616 RMS 0.000168047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478819 RMS 0.000109132 Search for a local minimum. Step number 7 out of a maximum of 112 on scan point 1 out of 41 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= -5.46D-06 DEPred=-4.14D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-03 DXNew= 7.3160D-01 1.2452D-02 Trust test= 1.32D+00 RLast= 4.15D-03 DXMaxT set to 4.35D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00511 0.00649 0.01158 0.01473 0.01672 Eigenvalues --- 0.01843 0.02008 0.02043 0.02170 0.02188 Eigenvalues --- 0.02205 0.02227 0.02230 0.02238 0.06741 Eigenvalues --- 0.07035 0.07264 0.07610 0.15189 0.15958 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16064 0.16220 0.16348 0.20206 Eigenvalues --- 0.22013 0.22826 0.24415 0.24993 0.25025 Eigenvalues --- 0.27645 0.30710 0.31724 0.34110 0.34141 Eigenvalues --- 0.34671 0.34698 0.34703 0.34892 0.35481 Eigenvalues --- 0.35612 0.35624 0.36324 0.40157 0.42746 Eigenvalues --- 0.44605 0.45928 0.46673 0.47043 0.47447 Eigenvalues --- 0.48450 0.50251 0.90387 0.953261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-2.52245478D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80652 -1.01375 0.20723 Iteration 1 RMS(Cart)= 0.00058814 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60471 0.00012 0.00022 0.00013 0.00035 2.60506 R2 2.29255 0.00016 0.00014 0.00001 0.00015 2.29270 R3 2.87864 0.00012 0.00015 0.00019 0.00033 2.87898 R4 2.69795 -0.00046 -0.00097 0.00001 -0.00097 2.69698 R5 1.90360 0.00004 0.00017 -0.00009 0.00008 1.90368 R6 2.66549 0.00008 0.00034 0.00027 0.00061 2.66610 R7 2.65604 -0.00048 -0.00104 -0.00015 -0.00119 2.65485 R8 2.64965 -0.00018 -0.00039 -0.00017 -0.00055 2.64910 R9 2.85350 0.00014 0.00010 0.00024 0.00034 2.85383 R10 2.61869 0.00036 0.00066 0.00024 0.00090 2.61959 R11 2.04832 -0.00004 -0.00008 -0.00003 -0.00011 2.04821 R12 2.62285 -0.00020 -0.00028 -0.00037 -0.00066 2.62219 R13 2.04641 0.00001 -0.00000 0.00002 0.00002 2.04643 R14 2.61224 0.00017 0.00036 0.00018 0.00054 2.61277 R15 2.04665 0.00004 0.00007 0.00003 0.00011 2.04675 R16 2.05204 0.00003 0.00019 -0.00014 0.00006 2.05209 R17 2.06140 0.00004 0.00033 -0.00017 0.00016 2.06156 R18 2.05700 -0.00007 -0.00030 0.00005 -0.00024 2.05675 R19 2.05700 -0.00007 -0.00030 0.00005 -0.00024 2.05675 R20 2.06148 -0.00001 0.00001 -0.00002 -0.00001 2.06147 R21 2.06148 -0.00001 0.00001 -0.00002 -0.00001 2.06147 R22 2.06188 0.00001 0.00004 -0.00001 0.00003 2.06192 A1 2.20302 -0.00015 0.00005 -0.00025 -0.00020 2.20282 A2 1.97982 0.00004 -0.00017 0.00019 0.00002 1.97984 A3 2.10035 0.00010 0.00011 0.00006 0.00017 2.10053 A4 2.39118 -0.00015 0.00046 -0.00009 0.00036 2.39154 A5 1.95964 0.00006 -0.00040 -0.00010 -0.00050 1.95914 A6 1.93237 0.00009 -0.00006 0.00019 0.00013 1.93250 A7 2.24507 -0.00033 -0.00029 -0.00056 -0.00085 2.24422 A8 1.96078 0.00006 -0.00054 0.00062 0.00009 1.96087 A9 2.07733 0.00027 0.00083 -0.00006 0.00076 2.07809 A10 2.03841 -0.00014 -0.00046 -0.00010 -0.00056 2.03786 A11 2.20877 -0.00015 0.00002 -0.00021 -0.00019 2.20857 A12 2.03601 0.00030 0.00044 0.00031 0.00075 2.03675 A13 2.16200 -0.00005 -0.00011 0.00009 -0.00002 2.16198 A14 2.04771 0.00003 0.00009 0.00005 0.00014 2.04785 A15 2.07348 0.00002 0.00002 -0.00014 -0.00012 2.07336 A16 2.07212 0.00001 0.00012 0.00000 0.00013 2.07224 A17 2.09953 0.00006 0.00029 0.00009 0.00038 2.09991 A18 2.11154 -0.00007 -0.00041 -0.00009 -0.00050 2.11103 A19 2.07730 -0.00001 0.00001 -0.00004 -0.00003 2.07727 A20 2.11386 -0.00000 -0.00003 -0.00003 -0.00007 2.11379 A21 2.09203 0.00001 0.00002 0.00007 0.00010 2.09213 A22 2.13921 -0.00008 -0.00039 0.00011 -0.00028 2.13893 A23 2.07092 0.00001 0.00000 -0.00003 -0.00003 2.07089 A24 2.07305 0.00008 0.00039 -0.00008 0.00031 2.07336 A25 1.90399 -0.00005 -0.00042 -0.00010 -0.00052 1.90347 A26 1.95743 0.00008 0.00028 0.00026 0.00055 1.95798 A27 1.95743 0.00008 0.00028 0.00026 0.00055 1.95798 A28 1.89426 -0.00002 0.00003 -0.00016 -0.00012 1.89413 A29 1.89426 -0.00002 0.00003 -0.00016 -0.00012 1.89413 A30 1.85430 -0.00009 -0.00021 -0.00014 -0.00035 1.85394 A31 1.88916 -0.00000 -0.00008 0.00007 -0.00001 1.88915 A32 1.88916 -0.00000 -0.00008 0.00007 -0.00001 1.88915 A33 2.00278 0.00007 0.00033 0.00012 0.00046 2.00323 A34 1.87522 -0.00001 0.00002 -0.00012 -0.00009 1.87512 A35 1.90178 -0.00003 -0.00010 -0.00008 -0.00019 1.90159 A36 1.90178 -0.00003 -0.00010 -0.00008 -0.00019 1.90159 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00001 0.00000 -3.14159 D3 -3.14159 -0.00000 0.00000 -0.00001 -0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 D5 2.12789 0.00001 0.00003 0.00003 0.00006 2.12795 D6 -2.12789 -0.00001 -0.00003 -0.00003 -0.00006 -2.12794 D7 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D8 -1.01371 0.00001 0.00003 0.00002 0.00006 -1.01365 D9 1.01371 -0.00001 -0.00003 -0.00004 -0.00007 1.01364 D10 -3.14159 -0.00000 0.00000 -0.00001 -0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D13 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D15 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D18 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D20 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D23 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D24 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D25 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -1.04250 -0.00000 -0.00006 -0.00009 -0.00016 -1.04265 D29 1.04250 0.00000 0.00006 0.00009 0.00016 1.04265 D30 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D31 2.09909 -0.00000 -0.00006 -0.00009 -0.00016 2.09894 D32 -2.09909 0.00000 0.00006 0.00009 0.00016 -2.09894 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D37 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D42 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D43 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.001745 0.001800 YES RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.153744D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229672 0.000003 -0.114787 2 7 0 0.053136 0.000003 1.234429 3 6 0 1.219536 0.000001 2.056839 4 6 0 2.574158 0.000000 1.662555 5 6 0 3.530018 -0.000001 2.687981 6 6 0 3.214920 -0.000001 4.037919 7 6 0 1.878382 -0.000000 4.410889 8 6 0 0.907386 0.000001 3.426609 9 1 0 -0.137423 0.000001 3.722574 10 1 0 1.588587 -0.000001 5.454496 11 1 0 4.001034 -0.000002 4.782732 12 1 0 4.573672 -0.000001 2.395484 13 6 0 3.098429 0.000000 0.246295 14 1 0 4.189096 -0.000001 0.270142 15 1 0 2.764809 -0.870497 -0.315415 16 1 0 2.764811 0.870499 -0.315415 17 8 0 0.581349 0.000000 -1.017119 18 6 0 -1.722054 -0.000001 -0.421078 19 1 0 -1.946390 0.879378 -1.026382 20 1 0 -1.946386 -0.879383 -1.026379 21 1 0 -2.369160 -0.000001 0.457440 22 1 0 -0.781147 0.000002 1.799044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378537 0.000000 3 C 2.610778 1.427182 0.000000 4 C 3.319700 2.557117 1.410837 0.000000 5 C 4.689432 3.768491 2.395135 1.401844 0.000000 6 C 5.395384 4.225687 2.811803 2.460269 1.386225 7 C 4.992558 3.663526 2.444510 2.835039 2.386696 8 C 3.719461 2.352743 1.404887 2.426935 2.724660 9 H 3.838469 2.495432 2.148490 3.405341 3.810579 10 H 5.858581 4.490721 3.417641 3.917929 3.379758 11 H 6.471828 5.308141 3.894512 3.430959 2.147054 12 H 5.419739 4.667258 3.371188 2.129610 1.083867 13 C 3.347631 3.201596 2.609274 1.510184 2.479536 14 H 4.435502 4.246883 3.465628 2.132332 2.506058 15 H 3.124890 3.242370 2.961964 2.169443 3.219270 16 H 3.124890 3.242370 2.961964 2.169443 3.219270 17 O 1.213243 2.312678 3.139506 3.339453 4.735231 18 C 1.523489 2.427344 3.846170 4.774826 6.103319 19 H 2.133408 3.143671 4.505845 5.332827 6.675391 20 H 2.133408 3.143670 4.505842 5.332823 6.675387 21 H 2.214691 2.543861 3.928971 5.088094 6.306791 22 H 1.991702 1.007382 2.017224 3.358081 4.401859 6 7 8 9 10 6 C 0.000000 7 C 1.387602 0.000000 8 C 2.387134 1.382621 0.000000 9 H 3.367142 2.130082 1.085920 0.000000 10 H 2.156768 1.083096 2.139243 2.445131 0.000000 11 H 1.082923 2.154976 3.377829 4.272091 2.504230 12 H 2.131619 3.365479 3.808526 4.894444 4.274142 13 C 3.793413 4.339627 3.862003 4.749237 5.422636 14 H 3.891679 4.741855 4.553340 5.535166 5.800016 15 H 4.462273 4.886868 4.267381 5.048374 5.952574 16 H 4.462273 4.886868 4.267381 5.048374 5.952575 17 O 5.699921 5.580822 4.455673 4.793884 6.549529 18 C 6.652545 6.025865 4.660327 4.436317 6.744087 19 H 7.284200 6.705677 5.361574 5.157349 7.434457 20 H 7.284195 6.705673 5.361570 5.157346 7.434453 21 H 6.633383 5.802704 4.421733 3.954965 6.374506 22 H 4.580514 3.727577 2.345232 2.028385 4.356371 11 12 13 14 15 11 H 0.000000 12 H 2.454968 0.000000 13 C 4.625361 2.606791 0.000000 14 H 4.516508 2.159856 1.090928 0.000000 15 H 5.317624 3.373236 1.088387 1.768964 0.000000 16 H 5.317624 3.373236 1.088387 1.768964 1.740996 17 O 6.732943 5.252095 2.816363 3.830519 2.453090 18 C 7.735204 6.897042 4.866460 5.951426 4.571747 19 H 8.360082 7.415773 5.276666 6.332335 5.075720 20 H 8.360077 7.415768 5.276663 6.332331 4.764547 21 H 7.699839 7.208254 5.471664 6.560930 5.264286 22 H 5.636635 5.387934 4.178773 5.200083 4.219303 16 17 18 19 20 16 H 0.000000 17 O 2.453092 0.000000 18 C 4.571749 2.379271 0.000000 19 H 4.764553 2.676352 1.090884 0.000000 20 H 5.075720 2.676349 1.090884 1.758761 0.000000 21 H 5.264289 3.298459 1.091119 1.775886 1.775886 22 H 4.219303 3.128446 2.411275 3.180271 3.180270 21 22 21 H 0.000000 22 H 2.078867 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2866257 0.7343304 0.5596292 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.7587403040 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.68D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 5.80D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000308 0.000002 0.000147 Rot= 1.000000 -0.000000 0.000012 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.715979157 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018298 -0.000001035 -0.000058794 2 7 0.000037857 0.000000192 0.000034706 3 6 -0.000113721 0.000000041 0.000100339 4 6 0.000139980 -0.000000010 0.000026027 5 6 -0.000036401 -0.000000002 -0.000122503 6 6 -0.000071510 0.000000002 0.000070070 7 6 0.000098005 -0.000000015 0.000015065 8 6 -0.000033177 0.000000008 -0.000106204 9 1 -0.000001537 0.000000006 0.000002235 10 1 -0.000009025 -0.000000001 -0.000001666 11 1 0.000005306 0.000000003 -0.000005416 12 1 0.000005739 -0.000000001 0.000005391 13 6 -0.000021416 -0.000000011 0.000008735 14 1 0.000008564 0.000000008 0.000001541 15 1 -0.000001863 0.000008843 0.000000153 16 1 -0.000001870 -0.000008823 0.000000137 17 8 -0.000017791 0.000000393 0.000016103 18 6 0.000003852 0.000000316 0.000011038 19 1 0.000001678 0.000000687 0.000000261 20 1 0.000001827 -0.000000672 0.000000304 21 1 -0.000001062 0.000000030 0.000001193 22 1 -0.000011735 0.000000040 0.000001285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139980 RMS 0.000038948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083363 RMS 0.000018070 Search for a local minimum. Step number 8 out of a maximum of 112 on scan point 1 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.70D-06 DEPred=-1.15D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-03 DXNew= 7.3160D-01 9.4135D-03 Trust test= 1.48D+00 RLast= 3.14D-03 DXMaxT set to 4.35D-01 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00511 0.00649 0.01158 0.01473 0.01672 Eigenvalues --- 0.01843 0.02008 0.02043 0.02170 0.02188 Eigenvalues --- 0.02205 0.02227 0.02230 0.02238 0.06738 Eigenvalues --- 0.06966 0.07265 0.07608 0.15233 0.15501 Eigenvalues --- 0.15925 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16023 0.16221 0.16440 0.18410 Eigenvalues --- 0.22002 0.22790 0.23874 0.24988 0.25013 Eigenvalues --- 0.27485 0.30691 0.32113 0.32685 0.34141 Eigenvalues --- 0.34459 0.34674 0.34698 0.34704 0.35304 Eigenvalues --- 0.35506 0.35622 0.35797 0.36298 0.40298 Eigenvalues --- 0.43004 0.46238 0.46623 0.46696 0.47221 Eigenvalues --- 0.48927 0.50419 0.91002 0.980291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.21501195D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.21039 -0.27916 0.06877 0.00000 Iteration 1 RMS(Cart)= 0.00010780 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60506 0.00003 0.00009 0.00002 0.00011 2.60517 R2 2.29270 -0.00002 -0.00000 -0.00003 -0.00004 2.29266 R3 2.87898 -0.00001 0.00006 -0.00007 -0.00002 2.87896 R4 2.69698 -0.00003 -0.00011 -0.00000 -0.00012 2.69687 R5 1.90368 0.00001 0.00001 0.00003 0.00003 1.90371 R6 2.66610 0.00007 0.00017 0.00012 0.00029 2.66639 R7 2.65485 -0.00008 -0.00020 -0.00009 -0.00028 2.65457 R8 2.64910 -0.00008 -0.00013 -0.00015 -0.00027 2.64883 R9 2.85383 -0.00002 0.00002 -0.00010 -0.00007 2.85376 R10 2.61959 0.00006 0.00015 0.00005 0.00021 2.61979 R11 2.04821 0.00000 -0.00001 0.00002 0.00001 2.04822 R12 2.62219 -0.00004 -0.00015 -0.00003 -0.00018 2.62201 R13 2.04643 0.00000 0.00000 -0.00000 0.00000 2.04643 R14 2.61277 0.00005 0.00011 0.00007 0.00018 2.61295 R15 2.04675 0.00000 0.00002 -0.00001 0.00001 2.04676 R16 2.05209 0.00000 -0.00001 0.00002 0.00001 2.05210 R17 2.06156 0.00001 0.00001 0.00003 0.00004 2.06160 R18 2.05675 -0.00001 -0.00001 -0.00001 -0.00003 2.05672 R19 2.05675 -0.00001 -0.00001 -0.00001 -0.00003 2.05672 R20 2.06147 0.00000 -0.00000 0.00000 0.00000 2.06147 R21 2.06147 -0.00000 -0.00000 0.00000 0.00000 2.06147 R22 2.06192 0.00000 0.00000 0.00000 0.00001 2.06192 A1 2.20282 0.00001 0.00001 0.00009 0.00010 2.20292 A2 1.97984 -0.00002 -0.00001 -0.00011 -0.00012 1.97972 A3 2.10053 0.00001 0.00000 0.00002 0.00002 2.10055 A4 2.39154 -0.00000 0.00016 -0.00004 0.00013 2.39167 A5 1.95914 -0.00000 -0.00016 0.00001 -0.00014 1.95900 A6 1.93250 0.00001 -0.00000 0.00002 0.00002 1.93252 A7 2.24422 -0.00003 -0.00017 0.00000 -0.00017 2.24405 A8 1.96087 0.00002 0.00011 0.00000 0.00011 1.96098 A9 2.07809 0.00001 0.00007 -0.00001 0.00006 2.07816 A10 2.03786 0.00000 -0.00005 0.00006 0.00001 2.03786 A11 2.20857 -0.00002 -0.00007 -0.00004 -0.00011 2.20846 A12 2.03675 0.00002 0.00013 -0.00002 0.00010 2.03686 A13 2.16198 -0.00001 -0.00001 -0.00005 -0.00006 2.16192 A14 2.04785 0.00001 0.00005 0.00006 0.00011 2.04795 A15 2.07336 -0.00000 -0.00003 -0.00001 -0.00004 2.07332 A16 2.07224 0.00001 0.00002 0.00002 0.00004 2.07228 A17 2.09991 -0.00001 0.00005 -0.00011 -0.00006 2.09985 A18 2.11103 0.00000 -0.00006 0.00009 0.00002 2.11105 A19 2.07727 0.00001 0.00002 0.00002 0.00004 2.07731 A20 2.11379 0.00001 -0.00001 0.00006 0.00005 2.11384 A21 2.09213 -0.00001 -0.00000 -0.00009 -0.00009 2.09204 A22 2.13893 -0.00002 -0.00004 -0.00005 -0.00009 2.13884 A23 2.07089 0.00001 0.00000 0.00006 0.00006 2.07095 A24 2.07336 0.00001 0.00004 -0.00001 0.00003 2.07339 A25 1.90347 -0.00000 -0.00005 0.00004 -0.00001 1.90346 A26 1.95798 0.00000 0.00008 -0.00006 0.00002 1.95801 A27 1.95798 0.00000 0.00008 -0.00006 0.00002 1.95801 A28 1.89413 0.00000 -0.00006 0.00006 0.00001 1.89414 A29 1.89413 0.00000 -0.00006 0.00006 0.00001 1.89414 A30 1.85394 -0.00001 -0.00001 -0.00005 -0.00005 1.85389 A31 1.88915 -0.00000 0.00000 -0.00002 -0.00002 1.88913 A32 1.88915 -0.00000 0.00000 -0.00002 -0.00002 1.88912 A33 2.00323 0.00000 0.00007 -0.00003 0.00004 2.00327 A34 1.87512 0.00000 -0.00002 0.00003 0.00001 1.87513 A35 1.90159 0.00000 -0.00003 0.00003 -0.00000 1.90159 A36 1.90159 0.00000 -0.00003 0.00003 -0.00000 1.90159 D1 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 -3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D3 3.14159 0.00000 -0.00000 0.00002 0.00002 -3.14158 D4 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 D5 2.12795 0.00000 0.00001 -0.00002 -0.00001 2.12794 D6 -2.12794 -0.00000 -0.00001 -0.00001 -0.00002 -2.12796 D7 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 -1.01365 0.00000 0.00001 0.00001 0.00002 -1.01363 D9 1.01364 -0.00000 -0.00001 0.00002 0.00001 1.01365 D10 3.14159 0.00000 -0.00000 0.00002 0.00002 -3.14158 D11 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D14 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D16 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D22 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D25 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D27 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D28 -1.04265 0.00000 -0.00005 0.00007 0.00002 -1.04264 D29 1.04265 -0.00000 0.00005 -0.00007 -0.00002 1.04263 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D31 2.09894 0.00000 -0.00005 0.00007 0.00002 2.09896 D32 -2.09894 -0.00000 0.00005 -0.00007 -0.00002 -2.09896 D33 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D34 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D36 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D39 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D41 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D43 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D44 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-6.028772D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3785 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2132 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5235 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4272 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0074 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4108 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.4049 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4018 -DE/DX = -0.0001 ! ! R9 R(4,13) 1.5102 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3862 -DE/DX = 0.0001 ! ! R11 R(5,12) 1.0839 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3876 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0829 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3826 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0859 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0909 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0884 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0884 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0909 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0909 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0911 -DE/DX = 0.0 ! ! A1 A(2,1,17) 126.2123 -DE/DX = 0.0 ! ! A2 A(2,1,18) 113.4364 -DE/DX = 0.0 ! ! A3 A(17,1,18) 120.3512 -DE/DX = 0.0 ! ! A4 A(1,2,3) 137.0254 -DE/DX = 0.0 ! ! A5 A(1,2,22) 112.2506 -DE/DX = 0.0 ! ! A6 A(3,2,22) 110.7241 -DE/DX = 0.0 ! ! A7 A(2,3,4) 128.5845 -DE/DX = 0.0 ! ! A8 A(2,3,8) 112.3494 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.066 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.7607 -DE/DX = 0.0 ! ! A11 A(3,4,13) 126.542 -DE/DX = 0.0 ! ! A12 A(5,4,13) 116.6974 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.8723 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.3329 -DE/DX = 0.0 ! ! A15 A(6,5,12) 118.7948 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.7307 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.3161 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.9532 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.0186 -DE/DX = 0.0 ! ! A20 A(6,7,10) 121.1114 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.87 -DE/DX = 0.0 ! ! A22 A(3,8,7) 122.5517 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.6535 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.7948 -DE/DX = 0.0 ! ! A25 A(4,13,14) 109.061 -DE/DX = 0.0 ! ! A26 A(4,13,15) 112.1841 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.1841 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.5259 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5259 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.2231 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.2401 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.2402 -DE/DX = 0.0 ! ! A33 A(1,18,21) 114.7768 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4366 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.9533 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.9533 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(17,1,2,22) 180.0002 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -180.0002 -DE/DX = 0.0 ! ! D4 D(18,1,2,22) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,18,19) 121.9225 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -121.9222 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 0.0002 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -58.0779 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 58.0774 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -180.0002 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D13 D(22,2,3,4) -180.0 -DE/DX = 0.0 ! ! D14 D(22,2,3,8) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -180.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) -180.0 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -180.0 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) 180.0 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -59.7396 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 59.7396 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 0.0 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 120.2604 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -120.2604 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) -180.0 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D36 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) -180.0 -DE/DX = 0.0 ! ! D39 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) -180.0 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -180.0 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02111830 RMS(Int)= 0.01151505 Iteration 2 RMS(Cart)= 0.00063085 RMS(Int)= 0.01150984 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.01150984 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01150984 Iteration 1 RMS(Cart)= 0.01157809 RMS(Int)= 0.00630304 Iteration 2 RMS(Cart)= 0.00635125 RMS(Int)= 0.00703986 Iteration 3 RMS(Cart)= 0.00348121 RMS(Int)= 0.00795516 Iteration 4 RMS(Cart)= 0.00190701 RMS(Int)= 0.00856154 Iteration 5 RMS(Cart)= 0.00104428 RMS(Int)= 0.00891809 Iteration 6 RMS(Cart)= 0.00057173 RMS(Int)= 0.00911968 Iteration 7 RMS(Cart)= 0.00031298 RMS(Int)= 0.00923181 Iteration 8 RMS(Cart)= 0.00017132 RMS(Int)= 0.00929369 Iteration 9 RMS(Cart)= 0.00009378 RMS(Int)= 0.00932772 Iteration 10 RMS(Cart)= 0.00005133 RMS(Int)= 0.00934638 Iteration 11 RMS(Cart)= 0.00002810 RMS(Int)= 0.00935662 Iteration 12 RMS(Cart)= 0.00001538 RMS(Int)= 0.00936222 Iteration 13 RMS(Cart)= 0.00000842 RMS(Int)= 0.00936529 Iteration 14 RMS(Cart)= 0.00000461 RMS(Int)= 0.00936697 Iteration 15 RMS(Cart)= 0.00000252 RMS(Int)= 0.00936789 Iteration 16 RMS(Cart)= 0.00000138 RMS(Int)= 0.00936839 Iteration 17 RMS(Cart)= 0.00000076 RMS(Int)= 0.00936867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231873 -0.048876 -0.114264 2 7 0 0.054730 0.029961 1.232106 3 6 0 1.220128 -0.012376 2.054836 4 6 0 2.575506 0.006938 1.662509 5 6 0 3.530528 -0.003575 2.688447 6 6 0 3.214442 -0.019641 4.038028 7 6 0 1.877771 -0.019779 4.409649 8 6 0 0.907547 -0.010795 3.424498 9 1 0 -0.137423 -0.006124 3.719870 10 1 0 1.586962 -0.024493 5.452968 11 1 0 3.999949 -0.025314 4.783463 12 1 0 4.574412 0.005178 2.396872 13 6 0 3.101004 0.036562 0.247027 14 1 0 4.191634 0.045599 0.272004 15 1 0 2.775462 -0.826698 -0.330372 16 1 0 2.760338 0.913930 -0.299558 17 8 0 0.575441 -0.150160 -1.014708 18 6 0 -1.723603 0.002617 -0.419737 19 1 0 -1.906944 0.848537 -1.084103 20 1 0 -1.992211 -0.904553 -0.963331 21 1 0 -2.367279 0.094319 0.456938 22 1 0 -0.779431 0.068741 1.795715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378793 0.000000 3 C 2.610485 1.427175 0.000000 4 C 3.322862 2.557359 1.411149 0.000000 5 C 4.691791 3.768716 2.395723 1.401687 0.000000 6 C 5.396246 4.226043 2.812542 2.460089 1.386195 7 C 4.991716 3.663704 2.444932 2.834489 2.386295 8 C 3.717871 2.352773 1.404878 2.426315 2.724307 9 H 3.835536 2.495435 2.148330 3.404833 3.810211 10 H 5.856862 4.490699 3.417896 3.917370 3.379418 11 H 6.472758 5.308478 3.895251 3.430807 2.147072 12 H 5.423016 4.667421 3.371723 2.129535 1.083875 13 C 3.353490 3.201594 2.609265 1.510171 2.479241 14 H 4.441345 4.246883 3.465790 2.132339 2.505729 15 H 3.113804 3.252320 2.961655 2.169448 3.218839 16 H 3.148754 3.232291 2.962002 2.169447 3.219189 17 O 1.213595 2.313386 3.139539 3.345509 4.739978 18 C 1.523556 2.427303 3.845684 4.776830 6.104649 19 H 2.133496 3.143733 4.513612 5.323958 6.672656 20 H 2.133515 3.143760 4.497158 5.346951 6.681908 21 H 2.215116 2.543847 3.928633 5.088434 6.306612 22 H 1.990395 1.007464 2.017910 3.358149 4.402039 6 7 8 9 10 6 C 0.000000 7 C 1.387369 0.000000 8 C 2.387103 1.382728 0.000000 9 H 3.366958 2.130021 1.085923 0.000000 10 H 2.156565 1.083101 2.139272 2.444886 0.000000 11 H 1.082925 2.154857 3.377861 4.271937 2.504146 12 H 2.131555 3.365080 3.808171 4.894062 4.273811 13 C 3.793115 4.338997 3.861323 4.748670 5.421981 14 H 3.891285 4.741133 4.552650 5.534545 5.799278 15 H 4.463963 4.891295 4.272453 5.055957 5.958447 16 H 4.460091 4.881328 4.261049 5.039773 5.945503 17 O 5.701886 5.580028 4.453792 4.790110 6.547503 18 C 6.652552 6.024397 4.658462 4.433101 6.741605 19 H 7.295105 6.727507 5.383985 5.190357 7.463435 20 H 7.273644 6.680456 5.334833 5.116619 7.399586 21 H 6.632708 5.801499 4.420628 3.953363 6.372633 22 H 4.581136 3.728433 2.346307 2.029816 4.357064 11 12 13 14 15 11 H 0.000000 12 H 2.454944 0.000000 13 C 4.625061 2.606483 0.000000 14 H 4.516086 2.159448 1.090954 0.000000 15 H 5.319106 3.371364 1.088387 1.768983 0.000000 16 H 5.315629 3.374526 1.088385 1.768980 1.740966 17 O 6.735104 5.258781 2.829365 3.843281 2.401274 18 C 7.735187 6.899151 4.870580 5.955702 4.575734 19 H 8.371579 7.405162 5.245069 6.298920 5.029856 20 H 8.348933 7.432302 5.318975 6.377208 4.810136 21 H 7.699008 7.208215 5.472615 6.561701 5.283552 22 H 5.637194 5.387863 4.178187 5.199396 4.237844 16 17 18 19 20 16 H 0.000000 17 O 2.533279 0.000000 18 C 4.577189 2.379692 0.000000 19 H 4.733213 2.676648 1.091136 0.000000 20 H 5.131685 2.676674 1.091147 1.759313 0.000000 21 H 5.247524 3.299259 1.091461 1.776390 1.776397 22 H 4.199342 3.127630 2.409161 3.189470 3.167092 21 22 21 H 0.000000 22 H 2.077075 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2845333 0.7337793 0.5596276 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.6407794793 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.76D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 6.39D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.001356 -0.051408 0.000436 Rot= 0.999993 0.003773 -0.000110 -0.000094 Ang= 0.43 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.716087609 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000410977 -0.000498975 -0.000284736 2 7 -0.000107218 -0.000978770 -0.000315517 3 6 0.000121705 0.003697171 0.000412274 4 6 -0.000031604 -0.001358758 -0.000274345 5 6 0.000050125 -0.000360443 -0.000073051 6 6 0.000045290 0.000181017 0.000015521 7 6 -0.000115654 0.000001635 0.000033192 8 6 -0.000132256 -0.001466744 -0.000029939 9 1 -0.000003960 -0.000175700 0.000007340 10 1 -0.000015913 0.000033605 -0.000004719 11 1 0.000004966 -0.000034192 -0.000006593 12 1 -0.000001564 0.000013570 -0.000004822 13 6 -0.000190885 -0.000927516 0.000010584 14 1 -0.000053858 0.000500806 -0.000059769 15 1 0.000055754 0.000410593 0.000214190 16 1 -0.000288151 0.000574614 -0.000278271 17 8 -0.000013542 -0.000575412 0.000599257 18 6 -0.000076635 0.000299666 -0.000098439 19 1 -0.000080450 -0.000149010 0.000111182 20 1 0.000097239 0.000139697 0.000056561 21 1 0.000146599 0.000077171 -0.000184049 22 1 0.000179036 0.000595975 0.000154150 ------------------------------------------------------------------- Cartesian Forces: Max 0.003697171 RMS 0.000589540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621911 RMS 0.000447722 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 2 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00511 0.00649 0.01158 0.01473 0.01677 Eigenvalues --- 0.01849 0.02008 0.02044 0.02170 0.02188 Eigenvalues --- 0.02205 0.02228 0.02230 0.02238 0.06738 Eigenvalues --- 0.06965 0.07265 0.07610 0.15226 0.15500 Eigenvalues --- 0.15924 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16023 0.16219 0.16437 0.18407 Eigenvalues --- 0.22002 0.22787 0.23862 0.24988 0.25013 Eigenvalues --- 0.27473 0.30691 0.32112 0.32685 0.34141 Eigenvalues --- 0.34459 0.34674 0.34698 0.34704 0.35304 Eigenvalues --- 0.35506 0.35622 0.35796 0.36298 0.40294 Eigenvalues --- 0.43003 0.46235 0.46622 0.46695 0.47221 Eigenvalues --- 0.48926 0.50416 0.90962 0.980051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.42254902D-04 EMin= 5.10641120D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03540212 RMS(Int)= 0.00079340 Iteration 2 RMS(Cart)= 0.00108906 RMS(Int)= 0.00008576 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00008576 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60554 -0.00026 0.00000 -0.00021 -0.00021 2.60533 R2 2.29336 -0.00041 0.00000 -0.00057 -0.00057 2.29279 R3 2.87910 -0.00005 0.00000 -0.00030 -0.00030 2.87880 R4 2.69697 -0.00051 0.00000 -0.00030 -0.00030 2.69667 R5 1.90383 -0.00004 0.00000 -0.00007 -0.00007 1.90376 R6 2.66669 -0.00059 0.00000 -0.00002 0.00003 2.66672 R7 2.65484 -0.00014 0.00000 -0.00046 -0.00042 2.65442 R8 2.64881 -0.00006 0.00000 -0.00021 -0.00020 2.64860 R9 2.85381 -0.00005 0.00000 -0.00037 -0.00037 2.85343 R10 2.61953 0.00020 0.00000 0.00044 0.00039 2.61992 R11 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R12 2.62175 0.00031 0.00000 0.00026 0.00021 2.62196 R13 2.04643 -0.00000 0.00000 0.00000 0.00000 2.04644 R14 2.61298 0.00002 0.00000 0.00008 0.00008 2.61306 R15 2.04676 -0.00000 0.00000 0.00001 0.00001 2.04677 R16 2.05210 0.00001 0.00000 -0.00003 -0.00003 2.05207 R17 2.06160 -0.00005 0.00000 -0.00005 -0.00005 2.06155 R18 2.05675 -0.00046 0.00000 -0.00151 -0.00151 2.05524 R19 2.05675 0.00069 0.00000 0.00186 0.00186 2.05860 R20 2.06195 -0.00017 0.00000 -0.00049 -0.00049 2.06146 R21 2.06197 -0.00017 0.00000 -0.00048 -0.00048 2.06149 R22 2.06256 -0.00023 0.00000 -0.00064 -0.00064 2.06192 A1 2.20311 -0.00066 0.00000 -0.00063 -0.00063 2.20247 A2 1.97945 0.00044 0.00000 0.00071 0.00070 1.98015 A3 2.10063 0.00022 0.00000 -0.00008 -0.00008 2.10054 A4 2.39052 -0.00149 0.00000 -0.00168 -0.00173 2.38880 A5 1.95667 0.00092 0.00000 0.00249 0.00244 1.95911 A6 1.93345 0.00057 0.00000 0.00044 0.00039 1.93383 A7 2.24417 -0.00162 0.00000 -0.00112 -0.00166 2.24251 A8 1.96092 0.00113 0.00000 0.00204 0.00150 1.96243 A9 2.07686 0.00053 0.00000 0.00170 0.00138 2.07824 A10 2.03848 0.00000 0.00000 -0.00049 -0.00043 2.03804 A11 2.20816 -0.00086 0.00000 -0.00028 -0.00039 2.20777 A12 2.03655 0.00085 0.00000 0.00079 0.00068 2.03723 A13 2.16196 -0.00024 0.00000 -0.00038 -0.00037 2.16158 A14 2.04794 0.00011 0.00000 0.00021 0.00020 2.04814 A15 2.07329 0.00012 0.00000 0.00016 0.00016 2.07345 A16 2.07200 0.00009 0.00000 0.00056 0.00049 2.07249 A17 2.09999 -0.00005 0.00000 -0.00023 -0.00021 2.09978 A18 2.11118 -0.00003 0.00000 -0.00029 -0.00026 2.11092 A19 2.07738 -0.00003 0.00000 0.00006 0.00004 2.07742 A20 2.11380 0.00003 0.00000 0.00002 0.00002 2.11382 A21 2.09201 -0.00000 0.00000 -0.00007 -0.00006 2.09195 A22 2.13943 -0.00035 0.00000 -0.00092 -0.00083 2.13860 A23 2.07065 0.00018 0.00000 0.00037 0.00033 2.07097 A24 2.07310 0.00017 0.00000 0.00055 0.00051 2.07361 A25 1.90347 0.00015 0.00000 0.00040 0.00039 1.90386 A26 1.95801 0.00009 0.00000 0.00153 0.00152 1.95953 A27 1.95801 -0.00027 0.00000 -0.00232 -0.00232 1.95568 A28 1.89413 0.00018 0.00000 0.00270 0.00269 1.89683 A29 1.89413 -0.00015 0.00000 -0.00242 -0.00243 1.89170 A30 1.85390 0.00001 0.00000 0.00015 0.00015 1.85405 A31 1.88894 0.00016 0.00000 0.00099 0.00099 1.88993 A32 1.88895 -0.00008 0.00000 -0.00040 -0.00040 1.88855 A33 2.00338 -0.00003 0.00000 -0.00027 -0.00027 2.00310 A34 1.87533 -0.00003 0.00000 -0.00021 -0.00021 1.87512 A35 1.90163 -0.00009 0.00000 -0.00065 -0.00065 1.90098 A36 1.90162 0.00007 0.00000 0.00055 0.00055 1.90217 D1 -0.04337 0.00053 0.00000 0.03828 0.03828 -0.00509 D2 -3.09824 0.00055 0.00000 0.01689 0.01688 -3.08136 D3 3.09824 0.00045 0.00000 0.03186 0.03187 3.13011 D4 0.04338 0.00047 0.00000 0.01047 0.01046 0.05384 D5 2.12792 0.00005 0.00000 0.00559 0.00559 2.13350 D6 -2.12794 0.00005 0.00000 0.00565 0.00565 -2.12229 D7 -0.00001 0.00006 0.00000 0.00587 0.00587 0.00586 D8 -1.01365 -0.00003 0.00000 -0.00041 -0.00041 -1.01407 D9 1.01367 -0.00003 0.00000 -0.00035 -0.00035 1.01332 D10 -3.14158 -0.00001 0.00000 -0.00013 -0.00013 3.14147 D11 0.15708 0.00058 0.00000 0.00000 0.00001 0.15708 D12 -3.03914 0.00146 0.00000 0.05800 0.05798 -2.98116 D13 -3.07046 0.00058 0.00000 0.02127 0.02127 -3.04919 D14 0.01651 0.00146 0.00000 0.07926 0.07924 0.09575 D15 3.10802 0.00066 0.00000 0.03833 0.03830 -3.13687 D16 -0.03461 0.00094 0.00000 0.05830 0.05826 0.02364 D17 0.02419 -0.00028 0.00000 -0.02300 -0.02301 0.00118 D18 -3.11844 0.00001 0.00000 -0.00303 -0.00305 -3.12149 D19 -3.11748 -0.00038 0.00000 -0.02746 -0.02753 3.13817 D20 0.02826 -0.00035 0.00000 -0.02720 -0.02726 0.00099 D21 -0.02470 0.00033 0.00000 0.02426 0.02428 -0.00042 D22 3.12103 0.00036 0.00000 0.02452 0.02455 -3.13760 D23 -0.01020 0.00008 0.00000 0.00896 0.00894 -0.00126 D24 3.13544 0.00014 0.00000 0.01037 0.01037 -3.13738 D25 3.13233 -0.00018 0.00000 -0.00900 -0.00903 3.12330 D26 -0.00522 -0.00012 0.00000 -0.00759 -0.00760 -0.01282 D27 -3.14107 -0.00050 0.00000 -0.03315 -0.03316 3.10895 D28 -1.04212 -0.00012 0.00000 -0.02853 -0.02853 -1.07066 D29 1.04316 -0.00023 0.00000 -0.02890 -0.02891 1.01426 D30 -0.00052 -0.00021 0.00000 -0.01321 -0.01320 -0.01372 D31 2.09843 0.00017 0.00000 -0.00859 -0.00858 2.08985 D32 -2.09947 0.00005 0.00000 -0.00895 -0.00895 -2.10842 D33 -0.00498 0.00011 0.00000 0.00548 0.00548 0.00049 D34 -3.13963 0.00000 0.00000 -0.00102 -0.00101 -3.14064 D35 3.13251 0.00005 0.00000 0.00404 0.00403 3.13654 D36 -0.00214 -0.00006 0.00000 -0.00245 -0.00246 -0.00459 D37 0.00568 -0.00007 0.00000 -0.00534 -0.00533 0.00034 D38 -3.13345 -0.00013 0.00000 -0.00848 -0.00848 3.14125 D39 3.14028 0.00003 0.00000 0.00120 0.00120 3.14148 D40 0.00114 -0.00003 0.00000 -0.00194 -0.00195 -0.00080 D41 0.00921 -0.00015 0.00000 -0.00957 -0.00958 -0.00037 D42 -3.13653 -0.00018 0.00000 -0.00983 -0.00985 3.13680 D43 -3.13482 -0.00009 0.00000 -0.00648 -0.00647 -3.14129 D44 0.00263 -0.00012 0.00000 -0.00674 -0.00674 -0.00412 Item Value Threshold Converged? Maximum Force 0.001623 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.213507 0.001800 NO RMS Displacement 0.035518 0.001200 NO Predicted change in Energy=-2.268666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231451 -0.089331 -0.108744 2 7 0 0.053626 0.035927 1.234315 3 6 0 1.218968 0.017301 2.057726 4 6 0 2.573650 0.016570 1.662468 5 6 0 3.530096 -0.010014 2.686641 6 6 0 3.215475 -0.033566 4.036667 7 6 0 1.879318 -0.031580 4.410542 8 6 0 0.907477 -0.006659 3.427203 9 1 0 -0.137166 -0.009746 3.723702 10 1 0 1.590144 -0.049790 5.454173 11 1 0 4.001957 -0.052660 4.780852 12 1 0 4.573620 -0.006749 2.393662 13 6 0 3.096078 0.064537 0.246564 14 1 0 4.186585 0.084605 0.269241 15 1 0 2.775596 -0.793180 -0.340343 16 1 0 2.747217 0.947024 -0.288442 17 8 0 0.574324 -0.263143 -0.999019 18 6 0 -1.719095 0.001909 -0.423906 19 1 0 -1.870082 0.820958 -1.128447 20 1 0 -2.018484 -0.919684 -0.924986 21 1 0 -2.361465 0.158896 0.444002 22 1 0 -0.779299 0.118373 1.794982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378683 0.000000 3 C 2.609345 1.427016 0.000000 4 C 3.319186 2.556210 1.411167 0.000000 5 C 4.687186 3.767918 2.395328 1.401581 0.000000 6 C 5.391552 4.225552 2.811553 2.459934 1.386402 7 C 4.988248 3.664167 2.444216 2.834842 2.386916 8 C 3.715765 2.353642 1.404659 2.427130 2.725174 9 H 3.834431 2.497105 2.148326 3.405569 3.811077 10 H 5.853701 4.491708 3.417327 3.917744 3.379975 11 H 6.467707 5.308021 3.894269 3.430623 2.147135 12 H 5.418262 4.666503 3.371516 2.129570 1.083877 13 C 3.349981 3.198904 2.608848 1.509973 2.479498 14 H 4.437587 4.244419 3.465539 2.132433 2.506742 15 H 3.096995 3.252090 2.971651 2.169731 3.216404 16 H 3.158922 3.225573 2.950328 2.168391 3.221792 17 O 1.213291 2.312650 3.136544 3.340517 4.731253 18 C 1.523396 2.427631 3.845900 4.772927 6.101611 19 H 2.133901 3.146359 4.509966 5.308766 6.663883 20 H 2.132890 3.141562 4.500623 5.353427 6.682671 21 H 2.214521 2.544088 3.929842 5.085300 6.306224 22 H 1.991846 1.007427 2.017999 3.357110 4.402548 6 7 8 9 10 6 C 0.000000 7 C 1.387480 0.000000 8 C 2.387263 1.382769 0.000000 9 H 3.367300 2.130359 1.085910 0.000000 10 H 2.156684 1.083107 2.139277 2.445350 0.000000 11 H 1.082927 2.154802 3.377912 4.272206 2.504039 12 H 2.131840 3.365663 3.809043 4.894948 4.274308 13 C 3.793252 4.339177 3.861542 4.748671 5.422187 14 H 3.892366 4.742083 4.553416 5.535072 5.800266 15 H 4.464160 4.894309 4.278187 5.061068 5.961070 16 H 4.459528 4.877639 4.254430 5.033127 5.942229 17 O 5.690915 5.569558 4.446146 4.782731 6.536138 18 C 6.651913 6.026739 4.661544 4.439063 6.745780 19 H 7.298733 6.742790 5.399420 5.218852 7.487474 20 H 7.266190 6.667041 5.323195 5.096826 7.380554 21 H 6.636757 5.809816 4.428643 3.966406 6.384402 22 H 4.583279 3.732543 2.350530 2.036838 4.362593 11 12 13 14 15 11 H 0.000000 12 H 2.455113 0.000000 13 C 4.625378 2.607344 0.000000 14 H 4.517473 2.161320 1.090927 0.000000 15 H 5.317798 3.365435 1.087588 1.770026 0.000000 16 H 5.317093 3.382176 1.089367 1.768208 1.741210 17 O 6.723085 5.250751 2.831624 3.844196 2.358048 18 C 7.734527 6.894710 4.862031 5.946793 4.565238 19 H 8.376387 7.389969 5.208222 6.259310 4.980851 20 H 8.339905 7.436579 5.338535 6.398254 4.831253 21 H 7.703646 7.205832 5.461929 6.550803 5.283091 22 H 5.639599 5.387746 4.173613 5.195097 4.245918 16 17 18 19 20 16 H 0.000000 17 O 2.586675 0.000000 18 C 4.567224 2.379239 0.000000 19 H 4.694779 2.677153 1.090879 0.000000 20 H 5.157682 2.675664 1.090893 1.758765 0.000000 21 H 5.220752 3.298376 1.091122 1.775494 1.776260 22 H 4.178951 3.127985 2.412518 3.198417 3.164074 21 22 21 H 0.000000 22 H 2.080875 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2843481 0.7340901 0.5606913 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.7556135568 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.73D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 6.42D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.001266 -0.038861 0.003954 Rot= 0.999994 0.003452 -0.000138 -0.000095 Ang= 0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.716411483 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008636 -0.000593346 0.000166410 2 7 0.000070153 0.002081845 -0.000225904 3 6 0.000109946 -0.003292074 0.000013028 4 6 -0.000150390 0.000871267 -0.000091984 5 6 0.000036446 -0.000002821 0.000154998 6 6 0.000073332 -0.000326361 -0.000102838 7 6 -0.000090278 0.000455959 0.000012815 8 6 -0.000039563 -0.000005605 0.000017154 9 1 0.000006143 -0.000096082 -0.000022892 10 1 0.000007118 0.000024790 -0.000000406 11 1 0.000009847 -0.000001525 -0.000006161 12 1 0.000006983 -0.000025924 0.000006991 13 6 -0.000220478 -0.000361727 -0.000002639 14 1 -0.000058139 0.000533860 -0.000057315 15 1 0.000037742 0.000206069 0.000128202 16 1 -0.000301362 0.000372211 -0.000198244 17 8 0.000438309 -0.000750458 0.000211776 18 6 -0.000019048 0.000016870 0.000007123 19 1 0.000036396 0.000012416 0.000046440 20 1 -0.000027812 0.000009117 -0.000050825 21 1 0.000024058 0.000080909 -0.000008443 22 1 0.000041963 0.000790607 0.000002712 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292074 RMS 0.000536959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001815533 RMS 0.000478325 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 2 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.24D-04 DEPred=-2.27D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 7.3160D-01 4.7481D-01 Trust test= 1.43D+00 RLast= 1.58D-01 DXMaxT set to 4.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00395 0.00511 0.00839 0.01176 0.01519 Eigenvalues --- 0.01906 0.02031 0.02167 0.02183 0.02205 Eigenvalues --- 0.02215 0.02230 0.02238 0.03514 0.06748 Eigenvalues --- 0.06968 0.07221 0.07607 0.15227 0.15501 Eigenvalues --- 0.15926 0.15994 0.16000 0.16001 0.16001 Eigenvalues --- 0.16018 0.16039 0.16219 0.16443 0.18415 Eigenvalues --- 0.22002 0.22781 0.23880 0.24987 0.25029 Eigenvalues --- 0.27479 0.30691 0.32104 0.32677 0.34020 Eigenvalues --- 0.34456 0.34681 0.34698 0.34717 0.35299 Eigenvalues --- 0.35505 0.35622 0.35792 0.36298 0.40293 Eigenvalues --- 0.43002 0.46247 0.46622 0.46694 0.47225 Eigenvalues --- 0.48929 0.50416 0.89037 0.977751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.25025859D-04 EMin= 3.94558883D-03 Quartic linear search produced a step of 0.85393. Iteration 1 RMS(Cart)= 0.08255272 RMS(Int)= 0.00432316 Iteration 2 RMS(Cart)= 0.00603145 RMS(Int)= 0.00031015 Iteration 3 RMS(Cart)= 0.00002227 RMS(Int)= 0.00030994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030994 Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000864 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000965 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00001090 Iteration 4 RMS(Cart)= 0.00000263 RMS(Int)= 0.00001173 Iteration 5 RMS(Cart)= 0.00000144 RMS(Int)= 0.00001222 Iteration 6 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60533 -0.00035 -0.00018 -0.00082 -0.00100 2.60433 R2 2.29279 0.00024 -0.00049 -0.00000 -0.00049 2.29229 R3 2.87880 -0.00000 -0.00026 -0.00040 -0.00066 2.87814 R4 2.69667 -0.00053 -0.00026 -0.00066 -0.00091 2.69576 R5 1.90376 0.00003 -0.00006 0.00011 0.00005 1.90381 R6 2.66672 -0.00076 0.00003 -0.00067 -0.00046 2.66626 R7 2.65442 -0.00012 -0.00035 -0.00063 -0.00090 2.65352 R8 2.64860 0.00003 -0.00017 0.00003 -0.00006 2.64854 R9 2.85343 -0.00004 -0.00032 -0.00077 -0.00109 2.85235 R10 2.61992 0.00003 0.00033 0.00003 0.00028 2.62020 R11 2.04823 0.00000 0.00000 0.00004 0.00004 2.04827 R12 2.62196 0.00026 0.00018 0.00032 0.00032 2.62228 R13 2.04644 0.00000 0.00000 0.00003 0.00003 2.04646 R14 2.61306 0.00005 0.00007 0.00019 0.00017 2.61323 R15 2.04677 -0.00000 0.00001 0.00000 0.00001 2.04678 R16 2.05207 -0.00001 -0.00002 -0.00014 -0.00016 2.05191 R17 2.06155 -0.00005 -0.00004 -0.00012 -0.00017 2.06139 R18 2.05524 -0.00024 -0.00129 -0.00208 -0.00336 2.05188 R19 2.05860 0.00050 0.00158 0.00292 0.00451 2.06311 R20 2.06146 -0.00003 -0.00041 -0.00029 -0.00071 2.06076 R21 2.06149 0.00002 -0.00041 -0.00004 -0.00045 2.06104 R22 2.06192 -0.00001 -0.00055 -0.00024 -0.00078 2.06114 A1 2.20247 -0.00069 -0.00054 -0.00149 -0.00220 2.20028 A2 1.98015 0.00032 0.00060 0.00057 0.00100 1.98116 A3 2.10054 0.00037 -0.00007 0.00076 0.00052 2.10107 A4 2.38880 -0.00156 -0.00148 -0.00349 -0.00626 2.38253 A5 1.95911 0.00078 0.00208 0.00424 0.00503 1.96414 A6 1.93383 0.00076 0.00033 0.00310 0.00213 1.93596 A7 2.24251 -0.00154 -0.00142 -0.00337 -0.00591 2.23661 A8 1.96243 0.00113 0.00128 0.00196 0.00210 1.96452 A9 2.07824 0.00041 0.00118 0.00137 0.00209 2.08033 A10 2.03804 0.00009 -0.00037 -0.00017 -0.00069 2.03735 A11 2.20777 -0.00105 -0.00033 -0.00220 -0.00334 2.20443 A12 2.03723 0.00095 0.00058 0.00166 0.00140 2.03863 A13 2.16158 -0.00023 -0.00032 -0.00069 -0.00084 2.16075 A14 2.04814 0.00012 0.00017 0.00053 0.00061 2.04875 A15 2.07345 0.00010 0.00014 0.00014 0.00018 2.07363 A16 2.07249 0.00005 0.00042 0.00048 0.00080 2.07328 A17 2.09978 -0.00003 -0.00018 -0.00026 -0.00040 2.09938 A18 2.11092 -0.00001 -0.00022 -0.00023 -0.00041 2.11051 A19 2.07742 -0.00001 0.00003 0.00013 0.00005 2.07747 A20 2.11382 -0.00000 0.00002 -0.00024 -0.00019 2.11363 A21 2.09195 0.00001 -0.00005 0.00011 0.00008 2.09203 A22 2.13860 -0.00031 -0.00071 -0.00112 -0.00165 2.13695 A23 2.07097 0.00014 0.00028 0.00009 0.00027 2.07124 A24 2.07361 0.00017 0.00043 0.00103 0.00136 2.07497 A25 1.90386 0.00016 0.00034 0.00103 0.00133 1.90520 A26 1.95953 0.00007 0.00130 0.00282 0.00411 1.96364 A27 1.95568 -0.00027 -0.00198 -0.00486 -0.00685 1.94883 A28 1.89683 0.00017 0.00230 0.00546 0.00773 1.90455 A29 1.89170 -0.00014 -0.00207 -0.00468 -0.00678 1.88492 A30 1.85405 0.00000 0.00013 0.00024 0.00037 1.85442 A31 1.88993 -0.00008 0.00085 -0.00099 -0.00014 1.88979 A32 1.88855 0.00009 -0.00034 0.00137 0.00103 1.88958 A33 2.00310 -0.00002 -0.00023 -0.00053 -0.00077 2.00234 A34 1.87512 0.00000 -0.00018 -0.00002 -0.00020 1.87492 A35 1.90098 -0.00001 -0.00055 -0.00115 -0.00171 1.89927 A36 1.90217 0.00003 0.00047 0.00135 0.00182 1.90398 D1 -0.00509 0.00045 0.03269 0.10548 0.13821 0.13312 D2 -3.08136 0.00065 0.01441 0.01824 0.03258 -3.04878 D3 3.13011 0.00028 0.02721 0.07739 0.10468 -3.04839 D4 0.05384 0.00048 0.00893 -0.00985 -0.00095 0.05289 D5 2.13350 0.00005 0.00477 0.01247 0.01725 2.15076 D6 -2.12229 0.00005 0.00482 0.01265 0.01748 -2.10481 D7 0.00586 0.00014 0.00501 0.01506 0.02008 0.02594 D8 -1.01407 -0.00012 -0.00035 -0.01381 -0.01417 -1.02824 D9 1.01332 -0.00012 -0.00030 -0.01363 -0.01394 0.99938 D10 3.14147 -0.00002 -0.00011 -0.01122 -0.01134 3.13013 D11 0.15708 0.00182 0.00000 0.00000 0.00000 0.15708 D12 -2.98116 0.00110 0.04951 0.01161 0.06103 -2.92013 D13 -3.04919 0.00162 0.01816 0.08641 0.10454 -2.94465 D14 0.09575 0.00090 0.06767 0.09802 0.16556 0.26132 D15 -3.13687 -0.00034 0.03270 0.01190 0.04449 -3.09238 D16 0.02364 -0.00001 0.04975 0.05882 0.10839 0.13204 D17 0.00118 0.00042 -0.01965 -0.00038 -0.02007 -0.01889 D18 -3.12149 0.00075 -0.00260 0.04654 0.04383 -3.07766 D19 3.13817 0.00029 -0.02351 -0.00664 -0.03043 3.10774 D20 0.00099 0.00037 -0.02328 -0.00435 -0.02785 -0.02686 D21 -0.00042 -0.00035 0.02073 0.00377 0.02455 0.02413 D22 -3.13760 -0.00027 0.02097 0.00606 0.02714 -3.11046 D23 -0.00126 -0.00016 0.00763 0.00378 0.01139 0.01013 D24 -3.13738 -0.00005 0.00885 0.00899 0.01786 -3.11951 D25 3.12330 -0.00048 -0.00771 -0.03849 -0.04635 3.07696 D26 -0.01282 -0.00037 -0.00649 -0.03328 -0.03987 -0.05268 D27 3.10895 -0.00057 -0.02832 -0.08495 -0.11327 2.99568 D28 -1.07066 -0.00020 -0.02437 -0.07557 -0.09993 -1.17058 D29 1.01426 -0.00033 -0.02468 -0.07669 -0.10139 0.91287 D30 -0.01372 -0.00023 -0.01128 -0.03803 -0.04931 -0.06303 D31 2.08985 0.00014 -0.00733 -0.02866 -0.03597 2.05388 D32 -2.10842 0.00000 -0.00764 -0.02978 -0.03743 -2.14585 D33 0.00049 -0.00018 0.00468 -0.01025 -0.00557 -0.00507 D34 -3.14064 0.00005 -0.00086 0.00023 -0.00061 -3.14125 D35 3.13654 -0.00030 0.00344 -0.01553 -0.01213 3.12441 D36 -0.00459 -0.00007 -0.00210 -0.00505 -0.00718 -0.01177 D37 0.00034 0.00026 -0.00455 0.01304 0.00852 0.00886 D38 3.14125 0.00018 -0.00724 0.00444 -0.00281 3.13844 D39 3.14148 0.00003 0.00102 0.00249 0.00353 -3.13818 D40 -0.00080 -0.00005 -0.00166 -0.00611 -0.00779 -0.00860 D41 -0.00037 -0.00000 -0.00818 -0.01022 -0.01843 -0.01880 D42 3.13680 -0.00008 -0.00841 -0.01252 -0.02101 3.11579 D43 -3.14129 0.00008 -0.00553 -0.00173 -0.00724 3.13465 D44 -0.00412 0.00000 -0.00576 -0.00403 -0.00983 -0.01395 Item Value Threshold Converged? Maximum Force 0.001542 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.510963 0.001800 NO RMS Displacement 0.083681 0.001200 NO Predicted change in Energy=-3.704462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231690 -0.189062 -0.089704 2 7 0 0.047001 -0.000030 1.246674 3 6 0 1.213470 0.022126 2.067560 4 6 0 2.564828 0.005821 1.662262 5 6 0 3.527892 -0.026973 2.679986 6 6 0 3.220921 -0.055361 4.031829 7 6 0 1.887155 -0.045302 4.414634 8 6 0 0.908803 -0.018086 3.437704 9 1 0 -0.134181 -0.034791 3.739237 10 1 0 1.604920 -0.069524 5.460046 11 1 0 4.011909 -0.079738 4.771092 12 1 0 4.569697 -0.018507 2.380982 13 6 0 3.074587 0.120799 0.246208 14 1 0 4.160254 0.225403 0.263912 15 1 0 2.809940 -0.738912 -0.361934 16 1 0 2.659828 0.993654 -0.261748 17 8 0 0.559313 -0.533532 -0.942403 18 6 0 -1.698179 0.025033 -0.440758 19 1 0 -1.756284 0.791447 -1.214345 20 1 0 -2.085994 -0.900439 -0.868115 21 1 0 -2.329209 0.322732 0.397586 22 1 0 -0.777891 0.203243 1.788149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378154 0.000000 3 C 2.605163 1.426532 0.000000 4 C 3.305733 2.551901 1.410922 0.000000 5 C 4.672463 3.764534 2.394583 1.401546 0.000000 6 C 5.378237 4.223023 2.809665 2.459482 1.386548 7 C 4.979882 3.663903 2.442775 2.835032 2.387751 8 C 3.711140 2.354493 1.404184 2.428000 2.726508 9 H 3.833288 2.499381 2.148001 3.405896 3.812199 10 H 5.846978 4.492710 3.416225 3.917941 3.380586 11 H 6.453481 5.305503 3.892392 3.430188 2.147039 12 H 5.402471 4.662808 3.371075 2.129942 1.083897 13 C 3.337711 3.190894 2.605919 1.509398 2.480040 14 H 4.425607 4.235032 3.460926 2.132835 2.510178 15 H 3.102895 3.281372 3.005052 2.170732 3.205557 16 H 3.128784 3.176415 2.908865 2.164868 3.232494 17 O 1.213030 2.310660 3.129945 3.331256 4.710708 18 C 1.523045 2.427697 3.843094 4.753556 6.087165 19 H 2.133214 3.151965 4.492459 5.250150 6.614994 20 H 2.133172 3.135719 4.511737 5.371615 6.698334 21 H 2.213362 2.543915 3.928073 5.064725 6.295815 22 H 1.994636 1.007453 2.019008 3.350909 4.403197 6 7 8 9 10 6 C 0.000000 7 C 1.387650 0.000000 8 C 2.387523 1.382861 0.000000 9 H 3.367900 2.131214 1.085826 0.000000 10 H 2.156725 1.083111 2.139414 2.446807 0.000000 11 H 1.082942 2.154721 3.378016 4.272799 2.503668 12 H 2.132100 3.366376 3.810355 4.896080 4.274709 13 C 3.792542 4.337436 3.859476 4.745698 5.420355 14 H 3.893376 4.740122 4.550185 5.530621 5.797976 15 H 4.465569 4.914085 4.309427 5.097376 5.982943 16 H 4.455341 4.852319 4.216118 4.987191 5.914567 17 O 5.661784 5.540702 4.424157 4.758932 6.503841 18 C 6.648914 6.036092 4.673402 4.463410 6.763054 19 H 7.280934 6.757233 5.422139 5.277486 7.522397 20 H 7.272342 6.665178 5.318593 5.078052 7.372848 21 H 6.644895 5.835225 4.454570 4.014051 6.423375 22 H 4.592546 3.750023 2.369590 2.068276 4.385775 11 12 13 14 15 11 H 0.000000 12 H 2.455097 0.000000 13 C 4.625296 2.609985 0.000000 14 H 4.519933 2.170051 1.090839 0.000000 15 H 5.312927 3.337562 1.085807 1.773397 0.000000 16 H 5.320693 3.414102 1.091751 1.765731 1.741940 17 O 6.691066 5.233863 2.857892 3.872720 2.333334 18 C 7.731718 6.873892 4.822903 5.904063 4.573069 19 H 8.358018 7.321232 5.091197 6.124628 4.890706 20 H 8.346174 7.458730 5.377381 6.447063 4.924680 21 H 7.713580 7.186461 5.409686 6.491570 5.302340 22 H 5.649797 5.384917 4.150418 5.168082 4.287546 16 17 18 19 20 16 H 0.000000 17 O 2.684725 0.000000 18 C 4.467941 2.379057 0.000000 19 H 4.522208 2.681699 1.090506 0.000000 20 H 5.145686 2.671664 1.090656 1.758142 0.000000 21 H 5.076943 3.297320 1.090708 1.773769 1.776879 22 H 4.079797 3.128397 2.417999 3.212196 3.159903 21 22 21 H 0.000000 22 H 2.086751 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2861396 0.7339354 0.5644981 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.0493626730 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.08D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.82D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.008011 -0.109222 0.016040 Rot= 0.999966 0.008206 -0.000724 -0.000083 Ang= 0.94 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.716894917 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001326273 -0.003537431 0.001190470 2 7 0.000867788 0.008698122 -0.000581426 3 6 -0.000033363 -0.012706081 -0.000261215 4 6 -0.000065757 0.005979359 0.000377476 5 6 0.000147232 -0.000403371 0.000427683 6 6 0.000271559 -0.000227814 -0.000360288 7 6 -0.000335052 0.000087977 -0.000049139 8 6 0.000080687 0.001337982 0.000520343 9 1 0.000027065 0.000068876 -0.000099646 10 1 0.000032214 0.000078676 0.000016634 11 1 0.000016173 -0.000001063 -0.000008131 12 1 0.000043133 -0.000158966 -0.000012658 13 6 -0.001098192 0.001245563 -0.000045138 14 1 -0.000118024 0.000069706 -0.000195309 15 1 -0.000319970 -0.000910756 -0.000621031 16 1 -0.000187199 -0.000366274 0.000172579 17 8 0.002248442 -0.000333154 -0.000061601 18 6 0.000059300 0.000015989 -0.000095547 19 1 0.000065859 0.000237195 -0.000151031 20 1 -0.000112990 -0.000073964 -0.000123229 21 1 -0.000108304 0.000101880 0.000182637 22 1 -0.000154329 0.000797548 -0.000222432 ------------------------------------------------------------------- Cartesian Forces: Max 0.012706081 RMS 0.002143038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004623726 RMS 0.001181458 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 2 out of 41 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= -4.83D-04 DEPred=-3.70D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 7.9852D-01 1.1140D+00 Trust test= 1.31D+00 RLast= 3.71D-01 DXMaxT set to 7.99D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00511 0.00806 0.01216 0.01614 Eigenvalues --- 0.01907 0.02033 0.02167 0.02186 0.02205 Eigenvalues --- 0.02228 0.02230 0.02240 0.04340 0.06759 Eigenvalues --- 0.06963 0.07228 0.07604 0.15226 0.15503 Eigenvalues --- 0.15936 0.15991 0.16000 0.16001 0.16002 Eigenvalues --- 0.16017 0.16070 0.16220 0.16452 0.18429 Eigenvalues --- 0.22002 0.22771 0.23918 0.24967 0.25027 Eigenvalues --- 0.27450 0.30696 0.32099 0.32694 0.34263 Eigenvalues --- 0.34527 0.34686 0.34700 0.34778 0.35324 Eigenvalues --- 0.35508 0.35622 0.35810 0.36303 0.40344 Eigenvalues --- 0.42996 0.46324 0.46642 0.46699 0.47225 Eigenvalues --- 0.48939 0.50431 0.92158 1.063581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.30197128D-04 EMin= 2.58274946D-03 Quartic linear search produced a step of 0.22841. Iteration 1 RMS(Cart)= 0.06033610 RMS(Int)= 0.00196717 Iteration 2 RMS(Cart)= 0.00350731 RMS(Int)= 0.00023238 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00023235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023235 Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000655 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000705 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60433 -0.00059 -0.00023 -0.00066 -0.00089 2.60345 R2 2.29229 0.00160 -0.00011 0.00076 0.00064 2.29294 R3 2.87814 0.00018 -0.00015 -0.00022 -0.00037 2.87777 R4 2.69576 -0.00143 -0.00021 -0.00105 -0.00126 2.69450 R5 1.90381 0.00017 0.00001 0.00035 0.00036 1.90417 R6 2.66626 -0.00206 -0.00011 -0.00086 -0.00092 2.66534 R7 2.65352 -0.00005 -0.00021 -0.00054 -0.00072 2.65280 R8 2.64854 0.00004 -0.00001 -0.00013 -0.00013 2.64841 R9 2.85235 0.00007 -0.00025 -0.00081 -0.00106 2.85129 R10 2.62020 0.00001 0.00006 -0.00008 -0.00003 2.62016 R11 2.04827 0.00004 0.00001 0.00016 0.00017 2.04844 R12 2.62228 0.00082 0.00007 0.00085 0.00088 2.62316 R13 2.04646 0.00001 0.00001 0.00004 0.00005 2.04651 R14 2.61323 0.00012 0.00004 0.00028 0.00030 2.61352 R15 2.04678 0.00001 0.00000 0.00003 0.00003 2.04682 R16 2.05191 -0.00005 -0.00004 -0.00029 -0.00033 2.05158 R17 2.06139 -0.00011 -0.00004 -0.00018 -0.00021 2.06117 R18 2.05188 0.00115 -0.00077 0.00151 0.00074 2.05262 R19 2.06311 -0.00030 0.00103 0.00046 0.00149 2.06460 R20 2.06076 0.00027 -0.00016 0.00033 0.00017 2.06093 R21 2.06104 0.00015 -0.00010 -0.00003 -0.00013 2.06091 R22 2.06114 0.00023 -0.00018 0.00009 -0.00008 2.06106 A1 2.20028 -0.00253 -0.00050 -0.00461 -0.00518 2.19510 A2 1.98116 0.00140 0.00023 0.00349 0.00365 1.98480 A3 2.10107 0.00115 0.00012 0.00192 0.00197 2.10304 A4 2.38253 -0.00462 -0.00143 -0.00954 -0.01228 2.37025 A5 1.96414 0.00216 0.00115 0.00343 0.00326 1.96740 A6 1.93596 0.00249 0.00049 0.00418 0.00335 1.93931 A7 2.23661 -0.00436 -0.00135 -0.00608 -0.00765 2.22896 A8 1.96452 0.00355 0.00048 0.00439 0.00463 1.96915 A9 2.08033 0.00092 0.00048 0.00138 0.00178 2.08211 A10 2.03735 0.00052 -0.00016 0.00103 0.00081 2.03816 A11 2.20443 -0.00328 -0.00076 -0.00467 -0.00565 2.19879 A12 2.03863 0.00278 0.00032 0.00346 0.00356 2.04219 A13 2.16075 -0.00072 -0.00019 -0.00180 -0.00196 2.15879 A14 2.04875 0.00037 0.00014 0.00103 0.00115 2.04990 A15 2.07363 0.00035 0.00004 0.00072 0.00074 2.07437 A16 2.07328 0.00013 0.00018 0.00081 0.00096 2.07425 A17 2.09938 -0.00009 -0.00009 -0.00036 -0.00044 2.09894 A18 2.11051 -0.00005 -0.00009 -0.00046 -0.00055 2.10996 A19 2.07747 0.00004 0.00001 0.00056 0.00053 2.07799 A20 2.11363 -0.00005 -0.00004 -0.00065 -0.00069 2.11293 A21 2.09203 0.00001 0.00002 0.00004 0.00007 2.09210 A22 2.13695 -0.00087 -0.00038 -0.00181 -0.00216 2.13479 A23 2.07124 0.00034 0.00006 -0.00027 -0.00023 2.07101 A24 2.07497 0.00053 0.00031 0.00205 0.00233 2.07730 A25 1.90520 0.00041 0.00030 0.00114 0.00143 1.90663 A26 1.96364 -0.00011 0.00094 0.00138 0.00231 1.96595 A27 1.94883 -0.00030 -0.00157 -0.00373 -0.00530 1.94353 A28 1.90455 -0.00005 0.00176 0.00238 0.00412 1.90868 A29 1.88492 0.00005 -0.00155 -0.00208 -0.00364 1.88128 A30 1.85442 -0.00001 0.00009 0.00086 0.00094 1.85536 A31 1.88979 -0.00016 -0.00003 -0.00020 -0.00024 1.88955 A32 1.88958 0.00017 0.00024 0.00118 0.00142 1.89100 A33 2.00234 -0.00003 -0.00017 -0.00092 -0.00109 2.00124 A34 1.87492 -0.00000 -0.00005 -0.00015 -0.00020 1.87472 A35 1.89927 0.00002 -0.00039 -0.00103 -0.00142 1.89785 A36 1.90398 -0.00000 0.00041 0.00115 0.00156 1.90554 D1 0.13312 -0.00057 0.03157 0.05432 0.08591 0.21902 D2 -3.04878 0.00054 0.00744 -0.01566 -0.00820 -3.05698 D3 -3.04839 -0.00020 0.02391 0.07795 0.10184 -2.94656 D4 0.05289 0.00091 -0.00022 0.00797 0.00773 0.06062 D5 2.15076 -0.00019 0.00394 -0.01441 -0.01048 2.14027 D6 -2.10481 -0.00019 0.00399 -0.01407 -0.01009 -2.11490 D7 0.02594 -0.00008 0.00459 -0.01232 -0.00774 0.01820 D8 -1.02824 0.00006 -0.00324 0.00756 0.00434 -1.02391 D9 0.99938 0.00007 -0.00318 0.00790 0.00473 1.00411 D10 3.13013 0.00017 -0.00259 0.00965 0.00707 3.13720 D11 0.15708 0.00368 0.00000 0.00000 0.00000 0.15708 D12 -2.92013 0.00148 0.01394 0.00580 0.01971 -2.90042 D13 -2.94465 0.00258 0.02388 0.06921 0.09304 -2.85161 D14 0.26132 0.00038 0.03782 0.07501 0.11275 0.37406 D15 -3.09238 -0.00116 0.01016 0.02151 0.03162 -3.06076 D16 0.13204 -0.00149 0.02476 0.02405 0.04872 0.18075 D17 -0.01889 0.00123 -0.00458 0.01545 0.01085 -0.00804 D18 -3.07766 0.00091 0.01001 0.01799 0.02794 -3.04972 D19 3.10774 0.00061 -0.00695 -0.01353 -0.02062 3.08712 D20 -0.02686 0.00086 -0.00636 -0.00719 -0.01368 -0.04053 D21 0.02413 -0.00114 0.00561 -0.00798 -0.00234 0.02179 D22 -3.11046 -0.00089 0.00620 -0.00165 0.00460 -3.10586 D23 0.01013 -0.00059 0.00260 -0.01208 -0.00948 0.00065 D24 -3.11951 -0.00040 0.00408 -0.00758 -0.00348 -3.12299 D25 3.07696 -0.00058 -0.01059 -0.01476 -0.02544 3.05152 D26 -0.05268 -0.00039 -0.00911 -0.01026 -0.01944 -0.07212 D27 2.99568 0.00001 -0.02587 -0.03332 -0.05919 2.93649 D28 -1.17058 0.00016 -0.02282 -0.02861 -0.05142 -1.22200 D29 0.91287 -0.00014 -0.02316 -0.02917 -0.05233 0.86054 D30 -0.06303 -0.00023 -0.01126 -0.03068 -0.04195 -0.10498 D31 2.05388 -0.00008 -0.00822 -0.02596 -0.03417 2.01971 D32 -2.14585 -0.00037 -0.00855 -0.02652 -0.03508 -2.18093 D33 -0.00507 -0.00025 -0.00127 0.00026 -0.00100 -0.00608 D34 -3.14125 0.00013 -0.00014 0.00341 0.00328 -3.13797 D35 3.12441 -0.00044 -0.00277 -0.00429 -0.00708 3.11733 D36 -0.01177 -0.00006 -0.00164 -0.00114 -0.00280 -0.01457 D37 0.00886 0.00042 0.00195 0.00802 0.00998 0.01884 D38 3.13844 0.00042 -0.00064 0.00330 0.00265 3.14109 D39 -3.13818 0.00004 0.00081 0.00485 0.00566 -3.13251 D40 -0.00860 0.00004 -0.00178 0.00013 -0.00167 -0.01026 D41 -0.01880 0.00029 -0.00421 -0.00418 -0.00841 -0.02721 D42 3.11579 0.00004 -0.00480 -0.01054 -0.01539 3.10040 D43 3.13465 0.00029 -0.00165 0.00049 -0.00116 3.13349 D44 -0.01395 0.00004 -0.00225 -0.00587 -0.00814 -0.02209 Item Value Threshold Converged? Maximum Force 0.004641 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.316094 0.001800 NO RMS Displacement 0.061484 0.001200 NO Predicted change in Energy=-2.307104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229711 -0.269634 -0.064004 2 7 0 0.034235 -0.045691 1.269487 3 6 0 1.202530 0.010701 2.084964 4 6 0 2.548955 0.003817 1.664941 5 6 0 3.524026 -0.033099 2.670932 6 6 0 3.230567 -0.063136 4.025719 7 6 0 1.900693 -0.049328 4.423352 8 6 0 0.910945 -0.028895 3.457577 9 1 0 -0.128878 -0.057197 3.768394 10 1 0 1.630675 -0.072262 5.472034 11 1 0 4.029242 -0.087673 4.756703 12 1 0 4.562638 -0.020846 2.360836 13 6 0 3.035237 0.154088 0.244542 14 1 0 4.113422 0.318948 0.249273 15 1 0 2.806107 -0.711964 -0.369692 16 1 0 2.568699 1.010945 -0.247164 17 8 0 0.557780 -0.700802 -0.880228 18 6 0 -1.664012 0.046786 -0.466159 19 1 0 -1.639164 0.787991 -1.265785 20 1 0 -2.113784 -0.858928 -0.874532 21 1 0 -2.290598 0.424745 0.342596 22 1 0 -0.782515 0.241435 1.785068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377686 0.000000 3 C 2.597685 1.425867 0.000000 4 C 3.284055 2.546105 1.410435 0.000000 5 C 4.650416 3.760697 2.394706 1.401479 0.000000 6 C 5.361157 4.220623 2.808010 2.458119 1.386531 7 C 4.972275 3.664770 2.441125 2.834060 2.388817 8 C 3.709527 2.357253 1.403801 2.428516 2.728922 9 H 3.839606 2.504251 2.147369 3.405734 3.814277 10 H 5.843604 4.495634 3.415030 3.917011 3.381195 11 H 6.435139 5.303067 3.890780 3.429083 2.146780 12 H 5.376649 4.658121 3.371561 2.130680 1.083986 13 C 3.306755 3.177489 2.601255 1.508836 2.482201 14 H 4.394016 4.220611 3.455151 2.133302 2.517093 15 H 3.083065 3.288480 3.019775 2.172143 3.197133 16 H 3.082942 3.136912 2.881966 2.161213 3.243140 17 O 1.213371 2.307497 3.116777 3.307439 4.674952 18 C 1.522849 2.430033 3.837524 4.721496 6.063287 19 H 2.132933 3.150062 4.461717 5.171501 6.544498 20 H 2.133999 3.141999 4.529107 5.379070 6.710977 21 H 2.212406 2.546623 3.925459 5.034586 6.280177 22 H 1.996460 1.007644 2.020787 3.342093 4.405271 6 7 8 9 10 6 C 0.000000 7 C 1.388117 0.000000 8 C 2.388431 1.383018 0.000000 9 H 3.369291 2.132648 1.085652 0.000000 10 H 2.156748 1.083129 2.139609 2.449212 0.000000 11 H 1.082968 2.154835 3.378603 4.274066 2.503010 12 H 2.132613 3.367601 3.812842 4.898251 4.275348 13 C 3.792445 4.334861 3.856124 4.740654 5.417628 14 H 3.897046 4.738642 4.546435 5.524744 5.796059 15 H 4.463271 4.922614 4.325068 5.115331 5.993048 16 H 4.455249 4.835714 4.189812 4.954044 5.895968 17 O 5.623053 5.509609 4.403719 4.742933 6.472819 18 C 6.644242 6.051749 4.693808 4.505429 6.792000 19 H 7.241458 6.752626 5.429596 5.323369 7.538573 20 H 7.294371 6.696197 5.348375 5.112670 7.410717 21 H 6.654825 5.868921 4.489853 4.079387 6.475688 22 H 4.606312 3.774213 2.395448 2.109503 4.417647 11 12 13 14 15 11 H 0.000000 12 H 2.455434 0.000000 13 C 4.626671 2.615770 0.000000 14 H 4.526516 2.185395 1.090726 0.000000 15 H 5.307140 3.319463 1.086200 1.776224 0.000000 16 H 5.327178 3.441228 1.092537 1.763938 1.743500 17 O 6.648456 5.196703 2.851971 3.867590 2.305590 18 C 7.727192 6.838687 4.753898 5.827920 4.535082 19 H 8.316728 7.229726 4.953075 5.967214 4.776325 20 H 8.369135 7.466231 5.365720 6.436492 4.947908 21 H 7.725755 7.158121 5.333610 6.405574 5.270281 22 H 5.664974 5.382468 4.117776 5.131751 4.293037 16 17 18 19 20 16 H 0.000000 17 O 2.715630 0.000000 18 C 4.346654 2.380483 0.000000 19 H 4.335137 2.681739 1.090598 0.000000 20 H 5.080912 2.676246 1.090588 1.758035 0.000000 21 H 4.929931 3.297789 1.090664 1.772908 1.777774 22 H 3.994089 3.128579 2.425479 3.215630 3.171207 21 22 21 H 0.000000 22 H 2.094909 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2965061 0.7348937 0.5694024 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.6938538201 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.25D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.22D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.007169 -0.077418 0.019655 Rot= 0.999985 0.005316 -0.000668 -0.000776 Ang= 0.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717138715 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000630969 -0.001051537 0.000192157 2 7 0.000715520 0.012077296 -0.000931091 3 6 0.000371137 -0.016390068 0.000266281 4 6 -0.000004477 0.006679632 0.000433663 5 6 0.000102424 -0.000035874 0.000431132 6 6 0.000222283 -0.000113156 -0.000378093 7 6 -0.000365425 -0.000047066 -0.000059833 8 6 0.000101190 0.001397956 0.000540431 9 1 0.000002702 0.000128296 -0.000090091 10 1 0.000042469 0.000105495 0.000020375 11 1 0.000000765 -0.000045892 0.000006884 12 1 0.000023077 -0.000087999 -0.000049166 13 6 -0.001349268 0.001624770 -0.000127400 14 1 -0.000002275 -0.000195095 -0.000187650 15 1 -0.000185637 -0.000847821 -0.000500936 16 1 -0.000048874 -0.000621641 0.000106581 17 8 0.001710562 -0.001701669 0.000295750 18 6 -0.000230120 -0.001330737 0.000214186 19 1 0.000374880 0.000177159 -0.000075896 20 1 -0.000379950 -0.000011512 -0.000205924 21 1 -0.000158275 -0.000070399 0.000231342 22 1 -0.000311739 0.000359861 -0.000132702 ------------------------------------------------------------------- Cartesian Forces: Max 0.016390068 RMS 0.002695969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004767333 RMS 0.001164898 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 2 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.44D-04 DEPred=-2.31D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.3430D+00 7.3554D-01 Trust test= 1.06D+00 RLast= 2.45D-01 DXMaxT set to 7.99D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00517 0.00793 0.01507 0.01882 Eigenvalues --- 0.02007 0.02167 0.02186 0.02204 0.02218 Eigenvalues --- 0.02230 0.02234 0.02482 0.03550 0.06752 Eigenvalues --- 0.06960 0.07284 0.07599 0.15210 0.15502 Eigenvalues --- 0.15904 0.15982 0.15995 0.16000 0.16004 Eigenvalues --- 0.16020 0.16211 0.16225 0.16436 0.18350 Eigenvalues --- 0.22001 0.22731 0.23826 0.24972 0.25026 Eigenvalues --- 0.27413 0.30687 0.32071 0.32564 0.34200 Eigenvalues --- 0.34411 0.34685 0.34703 0.34728 0.35259 Eigenvalues --- 0.35503 0.35622 0.35760 0.36293 0.40167 Eigenvalues --- 0.42997 0.46105 0.46584 0.46692 0.47224 Eigenvalues --- 0.48945 0.50384 0.73281 0.957961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.02114399D-04 EMin= 2.38384997D-03 Quartic linear search produced a step of 0.22187. Iteration 1 RMS(Cart)= 0.05675605 RMS(Int)= 0.00168626 Iteration 2 RMS(Cart)= 0.00216220 RMS(Int)= 0.00031481 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00031481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031481 Iteration 1 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000475 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000511 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60345 -0.00011 -0.00020 -0.00013 -0.00032 2.60312 R2 2.29294 0.00152 0.00014 0.00146 0.00161 2.29454 R3 2.87777 0.00007 -0.00008 -0.00066 -0.00074 2.87702 R4 2.69450 -0.00099 -0.00028 -0.00095 -0.00123 2.69327 R5 1.90417 0.00029 0.00008 0.00092 0.00100 1.90517 R6 2.66534 -0.00185 -0.00020 -0.00164 -0.00186 2.66348 R7 2.65280 0.00000 -0.00016 -0.00059 -0.00075 2.65205 R8 2.64841 -0.00002 -0.00003 -0.00030 -0.00033 2.64808 R9 2.85129 0.00015 -0.00024 -0.00092 -0.00115 2.85013 R10 2.62016 -0.00001 -0.00001 -0.00029 -0.00029 2.61987 R11 2.04844 0.00004 0.00004 0.00027 0.00030 2.04874 R12 2.62316 0.00072 0.00020 0.00147 0.00168 2.62484 R13 2.04651 0.00001 0.00001 0.00007 0.00008 2.04659 R14 2.61352 0.00003 0.00007 0.00022 0.00030 2.61382 R15 2.04682 0.00001 0.00001 0.00004 0.00005 2.04687 R16 2.05158 -0.00003 -0.00007 -0.00043 -0.00050 2.05108 R17 2.06117 -0.00003 -0.00005 -0.00008 -0.00013 2.06104 R18 2.05262 0.00100 0.00016 0.00288 0.00305 2.05567 R19 2.06460 -0.00051 0.00033 -0.00051 -0.00018 2.06441 R20 2.06093 0.00018 0.00004 0.00046 0.00050 2.06143 R21 2.06091 0.00024 -0.00003 0.00038 0.00035 2.06127 R22 2.06106 0.00024 -0.00002 0.00036 0.00034 2.06140 A1 2.19510 -0.00237 -0.00115 -0.00928 -0.01112 2.18398 A2 1.98480 0.00132 0.00081 0.00528 0.00538 1.99018 A3 2.10304 0.00104 0.00044 0.00248 0.00218 2.10521 A4 2.37025 -0.00396 -0.00272 -0.01702 -0.02139 2.34886 A5 1.96740 0.00195 0.00072 0.00324 0.00229 1.96968 A6 1.93931 0.00217 0.00074 0.00562 0.00469 1.94400 A7 2.22896 -0.00360 -0.00170 -0.00822 -0.00992 2.21904 A8 1.96915 0.00296 0.00103 0.00713 0.00817 1.97732 A9 2.08211 0.00083 0.00039 0.00205 0.00236 2.08447 A10 2.03816 0.00043 0.00018 0.00174 0.00184 2.04001 A11 2.19879 -0.00290 -0.00125 -0.00769 -0.00892 2.18986 A12 2.04219 0.00248 0.00079 0.00609 0.00690 2.04909 A13 2.15879 -0.00063 -0.00043 -0.00302 -0.00350 2.15528 A14 2.04990 0.00028 0.00025 0.00141 0.00168 2.05158 A15 2.07437 0.00035 0.00016 0.00155 0.00173 2.07609 A16 2.07425 0.00013 0.00021 0.00134 0.00152 2.07577 A17 2.09894 -0.00006 -0.00010 -0.00051 -0.00060 2.09834 A18 2.10996 -0.00007 -0.00012 -0.00087 -0.00098 2.10898 A19 2.07799 0.00001 0.00012 0.00083 0.00092 2.07892 A20 2.11293 -0.00004 -0.00015 -0.00108 -0.00123 2.11170 A21 2.09210 0.00004 0.00001 0.00023 0.00025 2.09235 A22 2.13479 -0.00076 -0.00048 -0.00288 -0.00341 2.13138 A23 2.07101 0.00029 -0.00005 -0.00055 -0.00059 2.07042 A24 2.07730 0.00047 0.00052 0.00335 0.00388 2.08118 A25 1.90663 0.00034 0.00032 0.00169 0.00200 1.90863 A26 1.96595 -0.00025 0.00051 0.00002 0.00052 1.96647 A27 1.94353 0.00003 -0.00118 -0.00281 -0.00399 1.93955 A28 1.90868 -0.00015 0.00092 0.00108 0.00199 1.91066 A29 1.88128 0.00011 -0.00081 -0.00094 -0.00175 1.87953 A30 1.85536 -0.00008 0.00021 0.00093 0.00114 1.85650 A31 1.88955 -0.00062 -0.00005 -0.00408 -0.00414 1.88541 A32 1.89100 0.00061 0.00032 0.00547 0.00578 1.89678 A33 2.00124 -0.00004 -0.00024 -0.00159 -0.00184 1.99941 A34 1.87472 0.00001 -0.00004 -0.00012 -0.00016 1.87457 A35 1.89785 0.00024 -0.00031 -0.00036 -0.00068 1.89717 A36 1.90554 -0.00020 0.00035 0.00072 0.00107 1.90661 D1 0.21902 -0.00072 0.01906 0.11082 0.12962 0.34864 D2 -3.05698 0.00138 -0.00182 0.02389 0.02196 -3.03502 D3 -2.94656 -0.00160 0.02260 0.03715 0.05986 -2.88670 D4 0.06062 0.00050 0.00172 -0.04978 -0.04780 0.01282 D5 2.14027 0.00028 -0.00233 0.01408 0.01187 2.15215 D6 -2.11490 0.00029 -0.00224 0.01467 0.01254 -2.10236 D7 0.01820 0.00046 -0.00172 0.01863 0.01702 0.03522 D8 -1.02391 -0.00060 0.00096 -0.05547 -0.05462 -1.07852 D9 1.00411 -0.00059 0.00105 -0.05488 -0.05395 0.95016 D10 3.13720 -0.00042 0.00157 -0.05092 -0.04947 3.08774 D11 0.15708 0.00477 0.00000 0.00000 -0.00000 0.15708 D12 -2.90042 0.00203 0.00437 -0.01383 -0.00943 -2.90986 D13 -2.85161 0.00270 0.02064 0.08605 0.10661 -2.74500 D14 0.37406 -0.00004 0.02502 0.07222 0.09718 0.47125 D15 -3.06076 -0.00173 0.00702 0.00879 0.01587 -3.04489 D16 0.18075 -0.00206 0.01081 0.00677 0.01761 0.19837 D17 -0.00804 0.00124 0.00241 0.02358 0.02601 0.01797 D18 -3.04972 0.00091 0.00620 0.02156 0.02776 -3.02196 D19 3.08712 0.00099 -0.00457 -0.00443 -0.00895 3.07817 D20 -0.04053 0.00118 -0.00303 0.00172 -0.00129 -0.04182 D21 0.02179 -0.00125 -0.00052 -0.01639 -0.01690 0.00490 D22 -3.10586 -0.00106 0.00102 -0.01025 -0.00923 -3.11510 D23 0.00065 -0.00051 -0.00210 -0.01553 -0.01760 -0.01695 D24 -3.12299 -0.00035 -0.00077 -0.01146 -0.01222 -3.13521 D25 3.05152 -0.00051 -0.00564 -0.01449 -0.02012 3.03140 D26 -0.07212 -0.00036 -0.00431 -0.01042 -0.01473 -0.08685 D27 2.93649 0.00021 -0.01313 -0.03817 -0.05130 2.88519 D28 -1.22200 0.00009 -0.01141 -0.03559 -0.04700 -1.26900 D29 0.86054 -0.00016 -0.01161 -0.03636 -0.04796 0.81258 D30 -0.10498 -0.00002 -0.00931 -0.03997 -0.04928 -0.15426 D31 2.01971 -0.00014 -0.00758 -0.03739 -0.04498 1.97473 D32 -2.18093 -0.00039 -0.00778 -0.03815 -0.04594 -2.22688 D33 -0.00608 -0.00031 -0.00022 -0.00116 -0.00138 -0.00746 D34 -3.13797 0.00008 0.00073 0.00282 0.00354 -3.13443 D35 3.11733 -0.00047 -0.00157 -0.00528 -0.00684 3.11048 D36 -0.01457 -0.00008 -0.00062 -0.00130 -0.00192 -0.01648 D37 0.01884 0.00037 0.00221 0.00956 0.01176 0.03060 D38 3.14109 0.00049 0.00059 0.00811 0.00869 -3.13340 D39 -3.13251 -0.00002 0.00126 0.00556 0.00681 -3.12571 D40 -0.01026 0.00010 -0.00037 0.00410 0.00374 -0.00652 D41 -0.02721 0.00042 -0.00187 -0.00077 -0.00263 -0.02983 D42 3.10040 0.00023 -0.00341 -0.00697 -0.01037 3.09003 D43 3.13349 0.00030 -0.00026 0.00068 0.00042 3.13391 D44 -0.02209 0.00011 -0.00181 -0.00552 -0.00732 -0.02941 Item Value Threshold Converged? Maximum Force 0.004034 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.268683 0.001800 NO RMS Displacement 0.057285 0.001200 NO Predicted change in Energy=-2.768425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215577 -0.305599 -0.042526 2 7 0 0.020456 -0.076575 1.295152 3 6 0 1.189770 -0.006232 2.106942 4 6 0 2.529767 0.003233 1.670053 5 6 0 3.519626 -0.042293 2.660889 6 6 0 3.241833 -0.075305 4.018748 7 6 0 1.916596 -0.054041 4.434238 8 6 0 0.913105 -0.037599 3.482447 9 1 0 -0.123104 -0.069790 3.803843 10 1 0 1.661772 -0.071020 5.486856 11 1 0 4.049324 -0.103296 4.739920 12 1 0 4.554191 -0.029379 2.337033 13 6 0 2.983770 0.182344 0.242976 14 1 0 4.050815 0.407605 0.228663 15 1 0 2.789841 -0.693877 -0.371814 16 1 0 2.462284 1.015065 -0.234573 17 8 0 0.559846 -0.842983 -0.806900 18 6 0 -1.621521 0.062691 -0.495905 19 1 0 -1.535625 0.781966 -1.311532 20 1 0 -2.104105 -0.829461 -0.897112 21 1 0 -2.251525 0.492150 0.284223 22 1 0 -0.784451 0.292393 1.777233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377514 0.000000 3 C 2.585504 1.425218 0.000000 4 C 3.250418 2.538417 1.409452 0.000000 5 C 4.618390 3.756408 2.395076 1.401303 0.000000 6 C 5.338601 4.218441 2.805483 2.455519 1.386376 7 C 4.964963 3.667386 2.438620 2.831956 2.390525 8 C 3.710954 2.362753 1.403403 2.428998 2.732934 9 H 3.854700 2.512805 2.146427 3.405307 3.817929 10 H 5.844102 4.501592 3.413327 3.914960 3.382090 11 H 6.411091 5.300841 3.888321 3.427022 2.146315 12 H 5.337535 4.652150 3.372359 2.131717 1.084147 13 C 3.248910 3.155208 2.593909 1.508226 2.486746 14 H 4.334087 4.197097 3.447430 2.134176 2.529880 15 H 3.048233 3.290794 3.029408 2.173205 3.186603 16 H 2.991985 3.081276 2.853951 2.157767 3.258785 17 O 1.214220 2.301510 3.096358 3.275968 4.628927 18 C 1.522455 2.433797 3.831830 4.682745 6.033885 19 H 2.129719 3.154883 4.442410 5.101342 6.481906 20 H 2.138057 3.144299 4.533394 5.362507 6.701146 21 H 2.210940 2.550946 3.925965 5.002031 6.264213 22 H 1.998183 1.008174 2.023717 3.328534 4.406579 6 7 8 9 10 6 C 0.000000 7 C 1.389005 0.000000 8 C 2.389982 1.383174 0.000000 9 H 3.371797 2.134953 1.085385 0.000000 10 H 2.156838 1.083156 2.139924 2.453226 0.000000 11 H 1.083011 2.155086 3.379559 4.276274 2.501871 12 H 2.133672 3.369834 3.817007 4.902066 4.276588 13 C 3.793340 4.331444 3.850999 4.732442 5.413884 14 H 3.905432 4.738656 4.542085 5.516468 5.795273 15 H 4.456901 4.926467 4.336838 5.129409 5.998708 16 H 4.459523 4.820639 4.162246 4.916294 5.878363 17 O 5.573981 5.471081 4.378577 4.724744 6.435956 18 C 6.637270 6.069449 4.718228 4.555287 6.825783 19 H 7.209085 6.755044 5.445200 5.374734 7.561019 20 H 7.301608 6.722396 5.376908 5.157562 7.450645 21 H 6.666758 5.907130 4.530359 4.151346 6.534404 22 H 4.622829 3.804648 2.428650 2.162337 4.458405 11 12 13 14 15 11 H 0.000000 12 H 2.456464 0.000000 13 C 4.630280 2.626047 0.000000 14 H 4.540094 2.211236 1.090658 0.000000 15 H 5.297632 3.300355 1.087814 1.778733 0.000000 16 H 5.339944 3.475643 1.092440 1.762676 1.745454 17 O 6.594756 5.147918 2.833539 3.850095 2.276930 18 C 7.720097 6.795104 4.665722 5.728819 4.477489 19 H 8.282235 7.145360 4.816739 5.806950 4.665923 20 H 8.376642 7.445316 5.311310 6.378146 4.923924 21 H 7.740057 7.127678 5.244616 6.303153 5.220385 22 H 5.683261 5.377547 4.070078 5.078498 4.285638 16 17 18 19 20 16 H 0.000000 17 O 2.720142 0.000000 18 C 4.201521 2.382295 0.000000 19 H 4.146982 2.699281 1.090863 0.000000 20 H 4.969220 2.665512 1.090775 1.758297 0.000000 21 H 4.771016 3.298021 1.090844 1.772835 1.778747 22 H 3.887275 3.126333 2.433230 3.216274 3.186247 21 22 21 H 0.000000 22 H 2.102686 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3135763 0.7367081 0.5755644 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.6552144765 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.21D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.04D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.005079 -0.058972 0.021516 Rot= 0.999991 0.004214 -0.000538 -0.000159 Ang= 0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717299076 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003012669 -0.010554208 0.001568228 2 7 0.001293575 0.017021446 -0.001346696 3 6 0.000664608 -0.016149528 0.000933099 4 6 -0.000014658 0.005768709 0.000082153 5 6 -0.000030008 0.000316534 0.000249900 6 6 0.000035331 0.000015794 -0.000179276 7 6 -0.000163493 -0.000166459 -0.000105191 8 6 0.000049957 0.000601903 0.000102036 9 1 -0.000053994 0.000154488 0.000034733 10 1 0.000036711 0.000044078 0.000004362 11 1 -0.000030488 -0.000039734 0.000031843 12 1 -0.000026635 0.000082429 -0.000059409 13 6 -0.000999026 0.001104642 -0.000065470 14 1 0.000154121 -0.000288152 -0.000082604 15 1 0.000084696 -0.000127081 0.000014471 16 1 0.000055612 -0.000493701 -0.000162890 17 8 0.001637667 0.001303199 -0.000688440 18 6 0.000540038 0.000991234 -0.000382133 19 1 -0.000259090 0.000299076 -0.000206542 20 1 0.000357695 -0.000009576 0.000091149 21 1 -0.000062018 0.000042310 0.000094145 22 1 -0.000257932 0.000082596 0.000072534 ------------------------------------------------------------------- Cartesian Forces: Max 0.017021446 RMS 0.003306486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005663159 RMS 0.000940479 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 2 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.60D-04 DEPred=-2.77D-04 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 1.3430D+00 8.0406D-01 Trust test= 5.79D-01 RLast= 2.68D-01 DXMaxT set to 8.04D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00331 0.00529 0.00903 0.01480 0.01958 Eigenvalues --- 0.02071 0.02170 0.02189 0.02198 0.02214 Eigenvalues --- 0.02230 0.02239 0.02621 0.03391 0.06784 Eigenvalues --- 0.06963 0.07321 0.07594 0.15168 0.15497 Eigenvalues --- 0.15865 0.15973 0.15999 0.16000 0.16015 Eigenvalues --- 0.16039 0.16199 0.16375 0.16455 0.18291 Eigenvalues --- 0.21999 0.22702 0.23737 0.24902 0.25025 Eigenvalues --- 0.27370 0.30682 0.32010 0.32394 0.34073 Eigenvalues --- 0.34382 0.34682 0.34702 0.34732 0.35240 Eigenvalues --- 0.35502 0.35621 0.35744 0.36292 0.40023 Eigenvalues --- 0.42989 0.45769 0.46576 0.46697 0.47218 Eigenvalues --- 0.48912 0.50544 0.64523 0.953211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.94094963D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86517 0.13483 Iteration 1 RMS(Cart)= 0.02689237 RMS(Int)= 0.00044095 Iteration 2 RMS(Cart)= 0.00056375 RMS(Int)= 0.00006728 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00006728 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60312 0.00099 0.00004 0.00179 0.00183 2.60495 R2 2.29454 0.00090 -0.00022 0.00111 0.00090 2.29544 R3 2.87702 -0.00009 0.00010 -0.00062 -0.00052 2.87650 R4 2.69327 -0.00019 0.00017 0.00013 0.00030 2.69357 R5 1.90517 0.00027 -0.00014 0.00080 0.00066 1.90584 R6 2.66348 -0.00082 0.00025 -0.00104 -0.00077 2.66270 R7 2.65205 -0.00008 0.00010 -0.00022 -0.00011 2.65194 R8 2.64808 -0.00007 0.00004 -0.00028 -0.00024 2.64784 R9 2.85013 0.00009 0.00016 -0.00013 0.00003 2.85016 R10 2.61987 -0.00002 0.00004 -0.00025 -0.00022 2.61965 R11 2.04874 -0.00001 -0.00004 0.00009 0.00005 2.04879 R12 2.62484 0.00018 -0.00023 0.00057 0.00033 2.62517 R13 2.04659 -0.00000 -0.00001 0.00002 0.00001 2.04661 R14 2.61382 -0.00011 -0.00004 -0.00011 -0.00015 2.61367 R15 2.04687 -0.00001 -0.00001 0.00000 -0.00001 2.04686 R16 2.05108 0.00006 0.00007 -0.00005 0.00002 2.05110 R17 2.06104 0.00009 0.00002 0.00025 0.00027 2.06132 R18 2.05567 0.00008 -0.00041 0.00133 0.00091 2.05658 R19 2.06441 -0.00033 0.00002 -0.00143 -0.00141 2.06301 R20 2.06143 0.00033 -0.00007 0.00084 0.00077 2.06221 R21 2.06127 -0.00018 -0.00005 -0.00019 -0.00023 2.06103 R22 2.06140 0.00012 -0.00005 0.00041 0.00036 2.06176 A1 2.18398 -0.00082 0.00150 -0.00304 -0.00185 2.18212 A2 1.99018 0.00057 -0.00073 0.00416 0.00313 1.99331 A3 2.10521 0.00037 -0.00029 0.00240 0.00180 2.10701 A4 2.34886 -0.00137 0.00288 -0.00796 -0.00489 2.34398 A5 1.96968 0.00113 -0.00031 0.00106 0.00094 1.97062 A6 1.94400 0.00073 -0.00063 0.00336 0.00292 1.94692 A7 2.21904 -0.00105 0.00134 -0.00196 -0.00075 2.21829 A8 1.97732 0.00079 -0.00110 0.00292 0.00169 1.97901 A9 2.08447 0.00041 -0.00032 0.00085 0.00048 2.08495 A10 2.04001 0.00007 -0.00025 0.00075 0.00054 2.04055 A11 2.18986 -0.00102 0.00120 -0.00350 -0.00232 2.18754 A12 2.04909 0.00095 -0.00093 0.00312 0.00217 2.05125 A13 2.15528 -0.00022 0.00047 -0.00133 -0.00085 2.15443 A14 2.05158 0.00004 -0.00023 0.00030 0.00007 2.05165 A15 2.07609 0.00017 -0.00023 0.00104 0.00081 2.07690 A16 2.07577 0.00005 -0.00021 0.00057 0.00035 2.07612 A17 2.09834 0.00002 0.00008 0.00001 0.00009 2.09844 A18 2.10898 -0.00007 0.00013 -0.00060 -0.00046 2.10852 A19 2.07892 0.00001 -0.00012 0.00042 0.00029 2.07920 A20 2.11170 -0.00003 0.00017 -0.00058 -0.00042 2.11128 A21 2.09235 0.00003 -0.00003 0.00028 0.00024 2.09259 A22 2.13138 -0.00032 0.00046 -0.00128 -0.00079 2.13059 A23 2.07042 0.00017 0.00008 -0.00005 0.00002 2.07044 A24 2.08118 0.00015 -0.00052 0.00134 0.00080 2.08199 A25 1.90863 0.00008 -0.00027 0.00042 0.00014 1.90877 A26 1.96647 -0.00026 -0.00007 -0.00232 -0.00240 1.96408 A27 1.93955 0.00045 0.00054 0.00280 0.00333 1.94288 A28 1.91066 -0.00017 -0.00027 -0.00256 -0.00283 1.90783 A29 1.87953 0.00008 0.00024 0.00218 0.00241 1.88194 A30 1.85650 -0.00018 -0.00015 -0.00040 -0.00055 1.85595 A31 1.88541 0.00050 0.00056 0.00064 0.00120 1.88660 A32 1.89678 -0.00053 -0.00078 -0.00019 -0.00097 1.89581 A33 1.99941 -0.00001 0.00025 -0.00078 -0.00053 1.99888 A34 1.87457 0.00003 0.00002 0.00024 0.00026 1.87482 A35 1.89717 -0.00017 0.00009 -0.00007 0.00003 1.89720 A36 1.90661 0.00019 -0.00014 0.00022 0.00008 1.90669 D1 0.34864 -0.00245 -0.01748 -0.01590 -0.03330 0.31534 D2 -3.03502 0.00056 -0.00296 -0.03565 -0.03856 -3.07358 D3 -2.88670 -0.00096 -0.00807 0.02734 0.01922 -2.86747 D4 0.01282 0.00204 0.00644 0.00759 0.01396 0.02679 D5 2.15215 -0.00068 -0.00160 -0.03583 -0.03748 2.11467 D6 -2.10236 -0.00065 -0.00169 -0.03531 -0.03704 -2.13940 D7 0.03522 -0.00081 -0.00230 -0.03570 -0.03804 -0.00282 D8 -1.07852 0.00066 0.00736 0.00493 0.01233 -1.06619 D9 0.95016 0.00069 0.00727 0.00545 0.01277 0.96293 D10 3.08774 0.00052 0.00667 0.00505 0.01177 3.09951 D11 0.15708 0.00566 0.00000 0.00000 -0.00000 0.15708 D12 -2.90986 0.00314 0.00127 -0.02897 -0.02771 -2.93756 D13 -2.74500 0.00265 -0.01438 0.01975 0.00539 -2.73961 D14 0.47125 0.00013 -0.01310 -0.00922 -0.02232 0.44893 D15 -3.04489 -0.00173 -0.00214 -0.02080 -0.02293 -3.06782 D16 0.19837 -0.00178 -0.00238 -0.02539 -0.02775 0.17062 D17 0.01797 0.00093 -0.00351 0.00983 0.00632 0.02428 D18 -3.02196 0.00089 -0.00374 0.00524 0.00150 -3.02047 D19 3.07817 0.00116 0.00121 0.01369 0.01491 3.09308 D20 -0.04182 0.00126 0.00017 0.01301 0.01320 -0.02862 D21 0.00490 -0.00107 0.00228 -0.01268 -0.01041 -0.00551 D22 -3.11510 -0.00097 0.00124 -0.01336 -0.01211 -3.12721 D23 -0.01695 -0.00027 0.00237 -0.00224 0.00013 -0.01682 D24 -3.13521 -0.00015 0.00165 -0.00302 -0.00138 -3.13659 D25 3.03140 -0.00035 0.00271 0.00158 0.00430 3.03570 D26 -0.08685 -0.00023 0.00199 0.00080 0.00279 -0.08406 D27 2.88519 0.00021 0.00692 -0.00408 0.00284 2.88803 D28 -1.26900 -0.00012 0.00634 -0.00861 -0.00227 -1.27127 D29 0.81258 -0.00021 0.00647 -0.00875 -0.00228 0.81029 D30 -0.15426 0.00021 0.00664 -0.00856 -0.00192 -0.15618 D31 1.97473 -0.00012 0.00606 -0.01310 -0.00703 1.96770 D32 -2.22688 -0.00021 0.00619 -0.01323 -0.00704 -2.23392 D33 -0.00746 -0.00030 0.00019 -0.00307 -0.00288 -0.01034 D34 -3.13443 0.00002 -0.00048 -0.00135 -0.00183 -3.13626 D35 3.11048 -0.00042 0.00092 -0.00228 -0.00136 3.10913 D36 -0.01648 -0.00011 0.00026 -0.00057 -0.00031 -0.01679 D37 0.03060 0.00019 -0.00159 0.00065 -0.00094 0.02966 D38 -3.13340 0.00042 -0.00117 0.00674 0.00557 -3.12783 D39 -3.12571 -0.00012 -0.00092 -0.00107 -0.00199 -3.12770 D40 -0.00652 0.00010 -0.00050 0.00502 0.00451 -0.00201 D41 -0.02983 0.00049 0.00035 0.00725 0.00761 -0.02223 D42 3.09003 0.00039 0.00140 0.00791 0.00932 3.09935 D43 3.13391 0.00027 -0.00006 0.00124 0.00118 3.13510 D44 -0.02941 0.00017 0.00099 0.00190 0.00289 -0.02652 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.097723 0.001800 NO RMS Displacement 0.026925 0.001200 NO Predicted change in Energy=-1.491063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215090 -0.310883 -0.039374 2 7 0 0.016189 -0.098501 1.302869 3 6 0 1.187097 -0.031833 2.112944 4 6 0 2.525224 -0.007304 1.672247 5 6 0 3.518819 -0.031578 2.659909 6 6 0 3.244893 -0.058115 4.018574 7 6 0 1.920549 -0.048554 4.437904 8 6 0 0.913971 -0.048722 3.489350 9 1 0 -0.121309 -0.081250 3.813721 10 1 0 1.669485 -0.055797 5.491533 11 1 0 4.054418 -0.071159 4.737899 12 1 0 4.552090 -0.008237 2.332434 13 6 0 2.969255 0.161397 0.240757 14 1 0 4.033350 0.400201 0.217889 15 1 0 2.786922 -0.727567 -0.359984 16 1 0 2.433033 0.977355 -0.247584 17 8 0 0.580418 -0.802359 -0.814684 18 6 0 -1.612951 0.076500 -0.500835 19 1 0 -1.514706 0.831406 -1.282718 20 1 0 -2.086608 -0.797841 -0.948825 21 1 0 -2.257002 0.470417 0.286813 22 1 0 -0.790959 0.262424 1.788016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378482 0.000000 3 C 2.583887 1.425374 0.000000 4 C 3.245170 2.537718 1.409042 0.000000 5 C 4.615866 3.756920 2.395015 1.401177 0.000000 6 C 5.338757 4.219149 2.804754 2.454742 1.386258 7 C 4.967473 3.668450 2.437964 2.831288 2.390820 8 C 3.714217 2.364147 1.403344 2.428933 2.733770 9 H 3.861071 2.514673 2.146394 3.405219 3.818937 10 H 5.848729 4.503346 3.412936 3.914280 3.382117 11 H 6.411592 5.301648 3.887604 3.426476 2.146270 12 H 5.333205 4.652155 3.372227 2.131674 1.084175 13 C 3.231343 3.149004 2.592009 1.508240 2.488284 14 H 4.315213 4.190879 3.446599 2.134400 2.532713 15 H 3.047703 3.292076 3.026361 2.171917 3.184309 16 H 2.952197 3.066350 2.853579 2.159584 3.263494 17 O 1.214696 2.301695 3.087519 3.255642 4.615311 18 C 1.522178 2.436815 3.831950 4.674804 6.028022 19 H 2.130664 3.145413 4.424414 5.075065 6.451776 20 H 2.137009 3.159266 4.547345 5.363204 6.710509 21 H 2.210482 2.554102 3.930499 5.001732 6.264478 22 H 1.999916 1.008525 2.026048 3.329148 4.406906 6 7 8 9 10 6 C 0.000000 7 C 1.389179 0.000000 8 C 2.390264 1.383095 0.000000 9 H 3.372509 2.135382 1.085394 0.000000 10 H 2.156739 1.083153 2.139997 2.454108 0.000000 11 H 1.083018 2.154973 3.379613 4.276787 2.501221 12 H 2.134086 3.370407 3.817853 4.903081 4.276866 13 C 3.794215 4.331271 3.849896 4.730384 5.413615 14 H 3.908571 4.740658 4.542523 5.515704 5.797164 15 H 4.453052 4.922539 4.334299 5.127899 5.995014 16 H 4.464462 4.823788 4.162338 4.913197 5.881146 17 O 5.568995 5.473011 4.382229 4.736512 6.442965 18 C 6.636402 6.073911 4.724679 4.567852 6.833767 19 H 7.179744 6.730588 5.426392 5.361733 7.537684 20 H 7.324422 6.755412 5.409442 5.201706 7.492469 21 H 6.669051 5.912091 4.536609 4.159880 6.540896 22 H 4.622363 3.804062 2.428608 2.161024 4.457700 11 12 13 14 15 11 H 0.000000 12 H 2.457214 0.000000 13 C 4.632057 2.628546 0.000000 14 H 4.544570 2.215223 1.090802 0.000000 15 H 5.293942 3.298843 1.088297 1.777464 0.000000 16 H 5.346336 3.481133 1.091695 1.763742 1.744887 17 O 6.590486 5.129245 2.783760 3.799354 2.254109 18 C 7.719146 6.785449 4.642604 5.701057 4.474957 19 H 8.250915 7.111985 4.782864 5.763565 4.667530 20 H 8.401137 7.447312 5.281761 6.344321 4.909478 21 H 7.742060 7.125827 5.235587 6.291121 5.224431 22 H 5.682497 5.377529 4.067361 5.075257 4.288965 16 17 18 19 20 16 H 0.000000 17 O 2.630811 0.000000 18 C 4.152790 2.383644 0.000000 19 H 4.083803 2.697737 1.091273 0.000000 20 H 4.906141 2.670402 1.090650 1.758693 0.000000 21 H 4.747525 3.299122 1.091037 1.773342 1.778851 22 H 3.879294 3.128655 2.439073 3.205769 3.208297 21 22 21 H 0.000000 22 H 2.108590 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3243636 0.7382332 0.5758339 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.0600166204 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.14D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.72D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.003239 0.004186 0.000736 Rot= 0.999999 -0.001113 0.000221 -0.000609 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717332822 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322902 -0.004771146 0.000056057 2 7 0.000182305 0.014533755 -0.001965135 3 6 0.000321266 -0.013233929 0.001108905 4 6 -0.000237604 0.005266813 -0.000348062 5 6 -0.000099705 -0.000095944 0.000026120 6 6 -0.000066646 -0.000026996 0.000071766 7 6 0.000075036 0.000057123 -0.000029916 8 6 -0.000054369 -0.000109918 -0.000196279 9 1 -0.000038092 0.000004876 0.000086487 10 1 0.000012840 -0.000040084 -0.000003531 11 1 -0.000022945 0.000008558 0.000028947 12 1 -0.000047254 0.000109346 -0.000030127 13 6 0.000495387 0.000565645 0.000012527 14 1 0.000220691 -0.000037950 0.000162423 15 1 0.000428516 0.000498309 0.000299572 16 1 0.000274631 -0.000386229 -0.000040251 17 8 -0.001797398 -0.001316665 0.000158249 18 6 -0.000025935 -0.000569658 0.000349310 19 1 0.000101498 0.000058211 0.000096689 20 1 0.000012589 0.000056606 -0.000030805 21 1 -0.000071212 -0.000137286 0.000030224 22 1 0.000013499 -0.000433437 0.000156830 ------------------------------------------------------------------- Cartesian Forces: Max 0.014533755 RMS 0.002609990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006349754 RMS 0.001311710 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 2 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -3.37D-05 DEPred=-1.49D-04 R= 2.26D-01 Trust test= 2.26D-01 RLast= 1.08D-01 DXMaxT set to 8.04D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00259 0.00526 0.00902 0.01581 0.01955 Eigenvalues --- 0.02065 0.02171 0.02186 0.02209 0.02222 Eigenvalues --- 0.02230 0.02247 0.03010 0.03888 0.06791 Eigenvalues --- 0.06971 0.07284 0.07593 0.15165 0.15491 Eigenvalues --- 0.15907 0.15970 0.15999 0.16007 0.16020 Eigenvalues --- 0.16063 0.16199 0.16411 0.16468 0.18323 Eigenvalues --- 0.22000 0.22798 0.23693 0.24977 0.25038 Eigenvalues --- 0.27369 0.30714 0.32128 0.32664 0.34054 Eigenvalues --- 0.34515 0.34674 0.34701 0.34733 0.35362 Eigenvalues --- 0.35512 0.35622 0.35861 0.36311 0.40300 Eigenvalues --- 0.43006 0.46240 0.46642 0.46715 0.47234 Eigenvalues --- 0.48954 0.50550 0.93275 0.996041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.42540078D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76990 0.20899 0.02111 Iteration 1 RMS(Cart)= 0.01124695 RMS(Int)= 0.00003748 Iteration 2 RMS(Cart)= 0.00007289 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000944 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60495 0.00063 -0.00041 0.00065 0.00024 2.60519 R2 2.29544 -0.00075 -0.00024 -0.00010 -0.00034 2.29510 R3 2.87650 -0.00030 0.00014 -0.00033 -0.00020 2.87630 R4 2.69357 0.00134 -0.00004 0.00062 0.00058 2.69414 R5 1.90584 -0.00009 -0.00017 -0.00007 -0.00024 1.90559 R6 2.66270 0.00155 0.00022 0.00001 0.00023 2.66293 R7 2.65194 0.00019 0.00004 0.00045 0.00049 2.65243 R8 2.64784 0.00014 0.00006 0.00022 0.00028 2.64812 R9 2.85016 0.00008 0.00002 0.00045 0.00047 2.85063 R10 2.61965 -0.00021 0.00006 -0.00023 -0.00017 2.61948 R11 2.04879 -0.00003 -0.00002 -0.00005 -0.00007 2.04872 R12 2.62517 -0.00060 -0.00011 -0.00019 -0.00030 2.62487 R13 2.04661 0.00000 -0.00000 -0.00001 -0.00002 2.04659 R14 2.61367 -0.00021 0.00003 -0.00031 -0.00029 2.61338 R15 2.04686 -0.00001 0.00000 -0.00003 -0.00003 2.04683 R16 2.05110 0.00006 0.00001 0.00016 0.00017 2.05127 R17 2.06132 0.00020 -0.00006 0.00022 0.00016 2.06148 R18 2.05658 -0.00064 -0.00027 -0.00068 -0.00095 2.05563 R19 2.06301 -0.00040 0.00033 -0.00066 -0.00033 2.06268 R20 2.06221 -0.00002 -0.00019 0.00016 -0.00003 2.06218 R21 2.06103 -0.00004 0.00005 -0.00017 -0.00013 2.06091 R22 2.06176 0.00001 -0.00009 0.00007 -0.00002 2.06174 A1 2.18212 0.00169 0.00066 0.00086 0.00157 2.18370 A2 1.99331 -0.00115 -0.00083 -0.00099 -0.00177 1.99154 A3 2.10701 -0.00058 -0.00046 -0.00005 -0.00046 2.10656 A4 2.34398 0.00429 0.00158 0.00363 0.00521 2.34918 A5 1.97062 -0.00128 -0.00027 -0.00045 -0.00071 1.96992 A6 1.94692 -0.00228 -0.00077 -0.00099 -0.00176 1.94516 A7 2.21829 0.00429 0.00038 0.00287 0.00328 2.22157 A8 1.97901 -0.00344 -0.00056 -0.00244 -0.00298 1.97603 A9 2.08495 -0.00078 -0.00016 -0.00043 -0.00058 2.08438 A10 2.04055 -0.00045 -0.00016 -0.00043 -0.00060 2.03995 A11 2.18754 0.00280 0.00072 0.00142 0.00214 2.18968 A12 2.05125 -0.00236 -0.00064 -0.00148 -0.00212 2.04913 A13 2.15443 0.00064 0.00027 0.00078 0.00105 2.15549 A14 2.05165 -0.00037 -0.00005 -0.00064 -0.00070 2.05095 A15 2.07690 -0.00028 -0.00022 -0.00015 -0.00037 2.07653 A16 2.07612 -0.00013 -0.00011 -0.00031 -0.00042 2.07570 A17 2.09844 0.00010 -0.00001 0.00019 0.00018 2.09862 A18 2.10852 0.00003 0.00013 0.00011 0.00023 2.10875 A19 2.07920 -0.00002 -0.00009 -0.00023 -0.00032 2.07889 A20 2.11128 0.00000 0.00012 0.00014 0.00027 2.11155 A21 2.09259 0.00002 -0.00006 0.00011 0.00005 2.09264 A22 2.13059 0.00072 0.00025 0.00069 0.00094 2.13153 A23 2.07044 -0.00029 0.00001 0.00020 0.00021 2.07065 A24 2.08199 -0.00043 -0.00027 -0.00088 -0.00115 2.08084 A25 1.90877 -0.00041 -0.00008 -0.00059 -0.00067 1.90811 A26 1.96408 0.00020 0.00054 -0.00049 0.00005 1.96413 A27 1.94288 0.00043 -0.00068 0.00226 0.00158 1.94446 A28 1.90783 -0.00011 0.00061 -0.00148 -0.00087 1.90696 A29 1.88194 0.00002 -0.00052 0.00117 0.00065 1.88259 A30 1.85595 -0.00013 0.00010 -0.00084 -0.00074 1.85521 A31 1.88660 -0.00015 -0.00019 0.00061 0.00042 1.88703 A32 1.89581 0.00005 0.00010 -0.00110 -0.00100 1.89482 A33 1.99888 0.00004 0.00016 0.00023 0.00039 1.99927 A34 1.87482 0.00006 -0.00006 0.00028 0.00022 1.87504 A35 1.89720 0.00007 0.00001 0.00017 0.00018 1.89737 A36 1.90669 -0.00005 -0.00004 -0.00017 -0.00021 1.90647 D1 0.31534 -0.00086 0.00493 0.00019 0.00512 0.32046 D2 -3.07358 0.00277 0.00841 0.01223 0.02064 -3.05295 D3 -2.86747 -0.00189 -0.00569 -0.00474 -0.01043 -2.87790 D4 0.02679 0.00174 -0.00220 0.00730 0.00510 0.03188 D5 2.11467 0.00036 0.00837 -0.00633 0.00205 2.11672 D6 -2.13940 0.00037 0.00826 -0.00625 0.00200 -2.13739 D7 -0.00282 0.00036 0.00839 -0.00715 0.00125 -0.00157 D8 -1.06619 -0.00057 -0.00169 -0.01100 -0.01268 -1.07887 D9 0.96293 -0.00055 -0.00180 -0.01092 -0.01272 0.95020 D10 3.09951 -0.00056 -0.00166 -0.01182 -0.01348 3.08602 D11 0.15708 0.00635 0.00000 0.00000 0.00000 0.15708 D12 -2.93756 0.00444 0.00657 0.00009 0.00666 -2.93091 D13 -2.73961 0.00267 -0.00349 -0.01196 -0.01545 -2.75507 D14 0.44893 0.00077 0.00308 -0.01188 -0.00880 0.44013 D15 -3.06782 -0.00103 0.00494 -0.00206 0.00289 -3.06493 D16 0.17062 -0.00071 0.00601 0.00407 0.01009 0.18071 D17 0.02428 0.00093 -0.00200 -0.00218 -0.00418 0.02010 D18 -3.02047 0.00124 -0.00093 0.00394 0.00302 -3.01745 D19 3.09308 0.00093 -0.00324 -0.00024 -0.00347 3.08961 D20 -0.02862 0.00110 -0.00301 -0.00045 -0.00346 -0.03208 D21 -0.00551 -0.00097 0.00275 -0.00027 0.00249 -0.00303 D22 -3.12721 -0.00080 0.00298 -0.00048 0.00250 -3.12471 D23 -0.01682 -0.00038 0.00034 0.00313 0.00347 -0.01335 D24 -3.13659 -0.00018 0.00058 0.00388 0.00445 -3.13214 D25 3.03570 -0.00038 -0.00057 -0.00234 -0.00290 3.03281 D26 -0.08406 -0.00018 -0.00033 -0.00159 -0.00192 -0.08598 D27 2.88803 -0.00009 0.00043 -0.00443 -0.00400 2.88403 D28 -1.27127 -0.00039 0.00151 -0.00706 -0.00555 -1.27682 D29 0.81029 -0.00011 0.00154 -0.00690 -0.00536 0.80493 D30 -0.15618 0.00013 0.00148 0.00167 0.00315 -0.15302 D31 1.96770 -0.00017 0.00257 -0.00096 0.00161 1.96931 D32 -2.23392 0.00010 0.00259 -0.00079 0.00180 -2.23212 D33 -0.01034 -0.00021 0.00069 -0.00154 -0.00085 -0.01119 D34 -3.13626 0.00008 0.00035 -0.00071 -0.00037 -3.13663 D35 3.10913 -0.00041 0.00046 -0.00230 -0.00184 3.10728 D36 -0.01679 -0.00012 0.00011 -0.00148 -0.00136 -0.01815 D37 0.02966 0.00022 -0.00003 -0.00105 -0.00108 0.02858 D38 -3.12783 0.00031 -0.00146 0.00019 -0.00127 -3.12911 D39 -3.12770 -0.00007 0.00031 -0.00188 -0.00157 -3.12927 D40 -0.00201 0.00001 -0.00112 -0.00064 -0.00176 -0.00377 D41 -0.02223 0.00037 -0.00170 0.00193 0.00024 -0.02199 D42 3.09935 0.00020 -0.00192 0.00216 0.00024 3.09958 D43 3.13510 0.00028 -0.00028 0.00070 0.00042 3.13552 D44 -0.02652 0.00011 -0.00051 0.00093 0.00042 -0.02609 Item Value Threshold Converged? Maximum Force 0.004299 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.038910 0.001800 NO RMS Displacement 0.011227 0.001200 NO Predicted change in Energy=-7.138910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219622 -0.306991 -0.043968 2 7 0 0.019416 -0.090366 1.296364 3 6 0 1.190728 -0.024916 2.106492 4 6 0 2.530549 -0.007482 1.670237 5 6 0 3.520199 -0.035079 2.661976 6 6 0 3.242186 -0.062294 4.019708 7 6 0 1.916618 -0.048975 4.434523 8 6 0 0.913683 -0.043542 3.482355 9 1 0 -0.122623 -0.072926 3.804042 10 1 0 1.661677 -0.057788 5.487192 11 1 0 4.049392 -0.078294 4.741560 12 1 0 4.554563 -0.012918 2.338015 13 6 0 2.983602 0.165543 0.241831 14 1 0 4.048746 0.400656 0.226875 15 1 0 2.803165 -0.720407 -0.363009 16 1 0 2.453105 0.984085 -0.248050 17 8 0 0.566326 -0.809825 -0.821457 18 6 0 -1.623012 0.072798 -0.494487 19 1 0 -1.535296 0.825325 -1.279886 20 1 0 -2.095897 -0.805649 -0.935038 21 1 0 -2.262383 0.466099 0.297253 22 1 0 -0.788034 0.262944 1.786325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378607 0.000000 3 C 2.587108 1.425680 0.000000 4 C 3.254481 2.540166 1.409164 0.000000 5 C 4.624104 3.758116 2.394808 1.401326 0.000000 6 C 5.343917 4.219435 2.805400 2.455492 1.386170 7 C 4.968599 3.667306 2.438694 2.831945 2.390311 8 C 3.713320 2.362300 1.403603 2.428853 2.732585 9 H 3.856343 2.511758 2.146829 3.405397 3.817840 10 H 5.847659 4.501235 3.413504 3.914922 3.381784 11 H 6.417014 5.301908 3.888238 3.427086 2.146294 12 H 5.343516 4.653880 3.371815 2.131335 1.084136 13 C 3.250479 3.156569 2.593767 1.508488 2.487024 14 H 4.335100 4.197668 3.447077 2.134196 2.529614 15 H 3.067563 3.301474 3.030197 2.171790 3.183449 16 H 2.975231 3.076119 2.855792 2.160793 3.262765 17 O 1.214515 2.302586 3.094971 3.272685 4.632484 18 C 1.522074 2.435434 3.832985 4.684501 6.035522 19 H 2.130875 3.145264 4.429635 5.091944 6.468122 20 H 2.136135 3.156791 4.545585 5.369221 6.713630 21 H 2.210649 2.552348 3.929174 5.008149 6.267484 22 H 1.999472 1.008397 2.025060 3.331606 4.406411 6 7 8 9 10 6 C 0.000000 7 C 1.389021 0.000000 8 C 2.389775 1.382943 0.000000 9 H 3.371730 2.134616 1.085485 0.000000 10 H 2.156743 1.083136 2.139875 2.452947 0.000000 11 H 1.083009 2.154961 3.379271 4.276059 2.501515 12 H 2.133744 3.369778 3.816603 4.901929 4.276462 13 C 3.793564 4.331644 3.850880 4.732319 5.413979 14 H 3.905181 4.738401 4.541375 5.515499 5.794757 15 H 4.453544 4.924744 4.337639 5.132620 5.997242 16 H 4.464450 4.825093 4.164344 4.916411 5.882589 17 O 5.581747 5.479737 4.385276 4.734228 6.447046 18 C 6.638249 6.069510 4.718435 4.555190 6.825446 19 H 7.190124 6.733096 5.425068 5.352460 7.536170 20 H 7.321011 6.745741 5.399235 5.185516 7.478214 21 H 6.666044 5.903080 4.526809 4.143270 6.527493 22 H 4.619139 3.798077 2.422043 2.150991 4.449760 11 12 13 14 15 11 H 0.000000 12 H 2.456929 0.000000 13 C 4.630650 2.625596 0.000000 14 H 4.540019 2.209933 1.090887 0.000000 15 H 5.293582 3.295977 1.087795 1.776575 0.000000 16 H 5.345370 3.478199 1.091522 1.764090 1.743861 17 O 6.604093 5.150083 2.815164 3.832951 2.285086 18 C 7.721087 6.796532 4.666011 5.726840 4.498611 19 H 8.262147 7.132898 4.813665 5.799327 4.695976 20 H 8.397463 7.454523 5.303729 6.368819 4.933081 21 H 7.738652 7.131964 5.254879 6.311861 5.244379 22 H 5.678957 5.378086 4.076785 5.083826 4.299223 16 17 18 19 20 16 H 0.000000 17 O 2.665867 0.000000 18 C 4.184007 2.383094 0.000000 19 H 4.122770 2.701979 1.091257 0.000000 20 H 4.936448 2.664648 1.090584 1.758770 0.000000 21 H 4.775091 3.298650 1.091024 1.773433 1.778651 22 H 3.894060 3.128203 2.436277 3.205670 3.202844 21 22 21 H 0.000000 22 H 2.105305 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3163502 0.7367745 0.5746393 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.6396626084 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.16D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.90D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.002092 0.001454 -0.003033 Rot= 1.000000 0.000273 -0.000126 0.000448 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717408411 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416835 -0.006493516 0.000780385 2 7 0.000716468 0.014889309 -0.001930386 3 6 -0.000071946 -0.014010751 0.001137006 4 6 -0.000240362 0.006067604 -0.000235275 5 6 -0.000019836 -0.000083123 0.000006613 6 6 0.000019528 -0.000044659 0.000019625 7 6 0.000014701 0.000063887 -0.000040560 8 6 -0.000010930 -0.000008664 -0.000039281 9 1 -0.000005955 0.000016913 0.000011686 10 1 0.000010112 -0.000006935 0.000007564 11 1 -0.000012100 -0.000012358 0.000014854 12 1 -0.000009299 0.000025339 -0.000014295 13 6 -0.000137099 0.000253297 0.000026587 14 1 0.000049458 -0.000056497 0.000009834 15 1 0.000090229 -0.000079903 -0.000056183 16 1 0.000059080 -0.000180751 0.000026457 17 8 -0.000136492 -0.000145648 0.000116603 18 6 0.000056561 -0.000185234 0.000104274 19 1 0.000006781 0.000103878 0.000062196 20 1 0.000035665 0.000042725 -0.000067460 21 1 -0.000021230 -0.000044651 0.000018663 22 1 0.000023501 -0.000110261 0.000041092 ------------------------------------------------------------------- Cartesian Forces: Max 0.014889309 RMS 0.002762610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005654449 RMS 0.000834840 Search for a local minimum. Step number 7 out of a maximum of 112 on scan point 2 out of 41 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 DE= -7.56D-05 DEPred=-7.14D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 1.3523D+00 1.2952D-01 Trust test= 1.06D+00 RLast= 4.32D-02 DXMaxT set to 8.04D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00307 0.00477 0.00863 0.01627 0.01996 Eigenvalues --- 0.02093 0.02169 0.02185 0.02207 0.02219 Eigenvalues --- 0.02231 0.02249 0.03019 0.03811 0.06797 Eigenvalues --- 0.06949 0.07203 0.07595 0.15174 0.15479 Eigenvalues --- 0.15912 0.15974 0.16000 0.16005 0.16023 Eigenvalues --- 0.16041 0.16200 0.16400 0.16454 0.18323 Eigenvalues --- 0.21999 0.22796 0.23736 0.24912 0.25030 Eigenvalues --- 0.27372 0.30661 0.32165 0.32664 0.34000 Eigenvalues --- 0.34542 0.34678 0.34700 0.34730 0.35352 Eigenvalues --- 0.35514 0.35622 0.35865 0.36312 0.40224 Eigenvalues --- 0.43009 0.46215 0.46609 0.46720 0.47232 Eigenvalues --- 0.48929 0.50347 0.93754 0.987121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.53277278D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05720 -0.70859 -0.27813 -0.07048 Iteration 1 RMS(Cart)= 0.01116204 RMS(Int)= 0.00014233 Iteration 2 RMS(Cart)= 0.00014573 RMS(Int)= 0.00002685 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002685 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60519 0.00015 0.00086 -0.00030 0.00057 2.60576 R2 2.29510 -0.00010 0.00007 -0.00020 -0.00013 2.29497 R3 2.87630 -0.00013 -0.00044 -0.00023 -0.00068 2.87563 R4 2.69414 -0.00009 0.00063 -0.00101 -0.00038 2.69376 R5 1.90559 -0.00004 0.00004 -0.00019 -0.00015 1.90545 R6 2.66293 -0.00003 -0.00016 -0.00006 -0.00021 2.66272 R7 2.65243 -0.00004 0.00043 -0.00040 0.00002 2.65245 R8 2.64812 0.00001 0.00019 -0.00019 0.00000 2.64813 R9 2.85063 0.00001 0.00042 -0.00030 0.00012 2.85075 R10 2.61948 0.00001 -0.00027 0.00023 -0.00004 2.61944 R11 2.04872 -0.00000 -0.00004 0.00002 -0.00002 2.04870 R12 2.62487 -0.00003 -0.00008 -0.00006 -0.00015 2.62472 R13 2.04659 0.00000 -0.00001 0.00001 -0.00000 2.04659 R14 2.61338 -0.00001 -0.00033 0.00032 -0.00001 2.61337 R15 2.04683 0.00000 -0.00003 0.00005 0.00002 2.04685 R16 2.05127 0.00001 0.00015 -0.00008 0.00007 2.05134 R17 2.06148 0.00004 0.00026 -0.00006 0.00019 2.06167 R18 2.05563 0.00008 -0.00047 0.00090 0.00043 2.05606 R19 2.06268 -0.00018 -0.00085 -0.00016 -0.00101 2.06166 R20 2.06218 0.00003 0.00027 -0.00007 0.00020 2.06238 R21 2.06091 -0.00002 -0.00019 0.00005 -0.00014 2.06076 R22 2.06174 0.00001 0.00012 -0.00005 0.00008 2.06181 A1 2.18370 0.00007 0.00023 0.00009 0.00023 2.18393 A2 1.99154 -0.00014 -0.00041 -0.00035 -0.00085 1.99069 A3 2.10656 0.00007 0.00030 0.00040 0.00060 2.10716 A4 2.34918 0.00034 0.00229 -0.00093 0.00124 2.35043 A5 1.96992 0.00042 -0.00026 0.00063 0.00025 1.97017 A6 1.94516 -0.00024 -0.00051 0.00057 -0.00006 1.94510 A7 2.22157 0.00017 0.00250 -0.00166 0.00081 2.22238 A8 1.97603 -0.00014 -0.00199 0.00154 -0.00048 1.97555 A9 2.08438 0.00006 -0.00028 0.00012 -0.00018 2.08419 A10 2.03995 -0.00008 -0.00031 0.00027 -0.00005 2.03990 A11 2.18968 0.00023 0.00082 0.00020 0.00101 2.19069 A12 2.04913 -0.00014 -0.00100 0.00057 -0.00045 2.04868 A13 2.15549 0.00004 0.00057 -0.00030 0.00027 2.15576 A14 2.05095 -0.00003 -0.00059 0.00026 -0.00033 2.05062 A15 2.07653 -0.00001 0.00001 0.00005 0.00005 2.07658 A16 2.07570 -0.00003 -0.00021 -0.00009 -0.00031 2.07539 A17 2.09862 0.00003 0.00018 0.00014 0.00033 2.09895 A18 2.10875 -0.00001 0.00001 -0.00005 -0.00003 2.10872 A19 2.07889 0.00001 -0.00017 0.00024 0.00007 2.07895 A20 2.11155 -0.00001 0.00005 -0.00020 -0.00015 2.11140 A21 2.09264 0.00000 0.00015 -0.00008 0.00007 2.09271 A22 2.13153 -0.00002 0.00048 -0.00035 0.00013 2.13166 A23 2.07065 0.00002 0.00018 -0.00001 0.00018 2.07082 A24 2.08084 0.00000 -0.00066 0.00036 -0.00030 2.08054 A25 1.90811 -0.00005 -0.00051 -0.00012 -0.00063 1.90747 A26 1.96413 0.00004 -0.00074 0.00067 -0.00007 1.96406 A27 1.94446 0.00008 0.00255 -0.00098 0.00157 1.94603 A28 1.90696 -0.00007 -0.00177 0.00001 -0.00176 1.90521 A29 1.88259 0.00003 0.00141 -0.00022 0.00118 1.88377 A30 1.85521 -0.00003 -0.00090 0.00062 -0.00027 1.85494 A31 1.88703 -0.00002 0.00057 -0.00056 0.00001 1.88703 A32 1.89482 0.00002 -0.00099 0.00097 -0.00001 1.89480 A33 1.99927 -0.00001 0.00010 -0.00018 -0.00008 1.99920 A34 1.87504 0.00001 0.00031 0.00002 0.00033 1.87537 A35 1.89737 -0.00002 0.00015 -0.00065 -0.00050 1.89687 A36 1.90647 0.00001 -0.00012 0.00041 0.00028 1.90676 D1 0.32046 -0.00153 0.00294 -0.00760 -0.00467 0.31579 D2 -3.05295 0.00161 0.00992 -0.00579 0.00414 -3.04880 D3 -2.87790 -0.00159 -0.00010 -0.00476 -0.00487 -2.88277 D4 0.03188 0.00154 0.00689 -0.00295 0.00394 0.03583 D5 2.11672 -0.00007 -0.01006 -0.01661 -0.02668 2.09004 D6 -2.13739 -0.00006 -0.00991 -0.01638 -0.02629 -2.16369 D7 -0.00157 -0.00003 -0.01074 -0.01524 -0.02599 -0.02756 D8 -1.07887 -0.00013 -0.01296 -0.01392 -0.02688 -1.10575 D9 0.95020 -0.00011 -0.01280 -0.01369 -0.02649 0.92371 D10 3.08602 -0.00009 -0.01364 -0.01255 -0.02619 3.05984 D11 0.15708 0.00565 0.00000 0.00000 0.00000 0.15708 D12 -2.93091 0.00369 -0.00329 0.00010 -0.00318 -2.93409 D13 -2.75507 0.00249 -0.00695 -0.00179 -0.00874 -2.76381 D14 0.44013 0.00052 -0.01023 -0.00170 -0.01193 0.42820 D15 -3.06493 -0.00118 -0.00382 0.00348 -0.00033 -3.06526 D16 0.18071 -0.00126 0.00223 -0.00871 -0.00647 0.17424 D17 0.02010 0.00089 -0.00039 0.00341 0.00303 0.02313 D18 -3.01745 0.00081 0.00567 -0.00878 -0.00311 -3.02056 D19 3.08961 0.00090 0.00090 -0.00014 0.00077 3.09038 D20 -0.03208 0.00104 0.00085 -0.00050 0.00036 -0.03172 D21 -0.00303 -0.00090 -0.00219 0.00002 -0.00217 -0.00520 D22 -3.12471 -0.00077 -0.00223 -0.00035 -0.00258 -3.12730 D23 -0.01335 -0.00037 0.00248 -0.00417 -0.00169 -0.01504 D24 -3.13214 -0.00023 0.00336 -0.00480 -0.00143 -3.13357 D25 3.03281 -0.00027 -0.00298 0.00699 0.00402 3.03683 D26 -0.08598 -0.00013 -0.00209 0.00637 0.00428 -0.08170 D27 2.88403 0.00007 -0.00686 0.00524 -0.00161 2.88241 D28 -1.27682 -0.00003 -0.00997 0.00563 -0.00434 -1.28115 D29 0.80493 0.00001 -0.00984 0.00620 -0.00364 0.80129 D30 -0.15302 -0.00002 -0.00081 -0.00699 -0.00780 -0.16083 D31 1.96931 -0.00012 -0.00392 -0.00661 -0.01052 1.95879 D32 -2.23212 -0.00008 -0.00379 -0.00603 -0.00983 -2.24195 D33 -0.01119 -0.00019 -0.00200 0.00133 -0.00067 -0.01185 D34 -3.13663 0.00007 -0.00078 0.00075 -0.00003 -3.13666 D35 3.10728 -0.00033 -0.00290 0.00197 -0.00093 3.10635 D36 -0.01815 -0.00008 -0.00168 0.00138 -0.00030 -0.01846 D37 0.02858 0.00022 -0.00064 0.00229 0.00165 0.03022 D38 -3.12911 0.00030 0.00121 -0.00062 0.00058 -3.12852 D39 -3.12927 -0.00003 -0.00187 0.00288 0.00101 -3.12825 D40 -0.00377 0.00004 -0.00002 -0.00003 -0.00005 -0.00381 D41 -0.02199 0.00032 0.00272 -0.00297 -0.00025 -0.02224 D42 3.09958 0.00019 0.00277 -0.00260 0.00017 3.09975 D43 3.13552 0.00025 0.00089 -0.00009 0.00080 3.13632 D44 -0.02609 0.00011 0.00094 0.00028 0.00122 -0.02487 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.055242 0.001800 NO RMS Displacement 0.011163 0.001200 NO Predicted change in Energy=-6.944867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220385 -0.302923 -0.045927 2 7 0 0.020373 -0.088038 1.294686 3 6 0 1.191491 -0.023839 2.104837 4 6 0 2.531583 -0.006174 1.669790 5 6 0 3.520323 -0.034762 2.662411 6 6 0 3.241449 -0.061192 4.019958 7 6 0 1.915609 -0.045191 4.433546 8 6 0 0.913470 -0.039945 3.480549 9 1 0 -0.123083 -0.067082 3.801761 10 1 0 1.659865 -0.052771 5.486038 11 1 0 4.047955 -0.078061 4.742574 12 1 0 4.554880 -0.013799 2.339025 13 6 0 2.987150 0.160494 0.241360 14 1 0 4.051686 0.398913 0.228061 15 1 0 2.813230 -0.730484 -0.358389 16 1 0 2.454798 0.972626 -0.255924 17 8 0 0.565889 -0.800887 -0.826108 18 6 0 -1.626209 0.072081 -0.491633 19 1 0 -1.544598 0.846610 -1.256171 20 1 0 -2.086965 -0.799775 -0.957231 21 1 0 -2.272960 0.436866 0.307784 22 1 0 -0.788460 0.257333 1.787856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378907 0.000000 3 C 2.587869 1.425477 0.000000 4 C 3.256543 2.540390 1.409051 0.000000 5 C 4.626002 3.758079 2.394674 1.401328 0.000000 6 C 5.345480 4.219379 2.805604 2.455652 1.386147 7 C 4.969364 3.666906 2.438789 2.831836 2.390007 8 C 3.713599 2.361764 1.403616 2.428637 2.732225 9 H 3.856137 2.511263 2.146981 3.405329 3.817534 10 H 5.848124 4.500734 3.413610 3.914820 3.381493 11 H 6.418647 5.301834 3.888442 3.427324 2.146473 12 H 5.345535 4.653806 3.371547 2.131118 1.084125 13 C 3.253547 3.158010 2.594400 1.508552 2.486742 14 H 4.337998 4.198368 3.446987 2.133867 2.529126 15 H 3.079490 3.308390 3.032633 2.171971 3.179503 16 H 2.971149 3.075033 2.856936 2.161555 3.266015 17 O 1.214445 2.302935 3.096065 3.274909 4.635233 18 C 1.521717 2.434708 3.832791 4.686694 6.037068 19 H 2.130647 3.135215 4.420434 5.089572 6.464172 20 H 2.135757 3.165213 4.552649 5.372339 6.717792 21 H 2.210309 2.551250 3.929895 5.013480 6.271270 22 H 1.999840 1.008320 2.024782 3.332576 4.406334 6 7 8 9 10 6 C 0.000000 7 C 1.388943 0.000000 8 C 2.389749 1.382937 0.000000 9 H 3.371605 2.134455 1.085521 0.000000 10 H 2.156587 1.083144 2.139920 2.452732 0.000000 11 H 1.083009 2.154873 3.379224 4.275840 2.501270 12 H 2.133749 3.369533 3.816232 4.901609 4.276251 13 C 3.793628 4.331850 3.851320 4.733053 5.414223 14 H 3.904698 4.737737 4.540888 5.515177 5.794061 15 H 4.449859 4.923209 4.338591 5.135064 5.995571 16 H 4.468867 4.828852 4.166800 4.918462 5.886721 17 O 5.584813 5.482407 4.387156 4.736067 6.449779 18 C 6.638246 6.067587 4.716009 4.551042 6.822493 19 H 7.181079 6.718722 5.409676 5.332749 7.518966 20 H 7.328705 6.756514 5.410531 5.200161 7.490825 21 H 6.666109 5.899018 4.521850 4.133257 6.520826 22 H 4.617782 3.795153 2.418708 2.145643 4.446010 11 12 13 14 15 11 H 0.000000 12 H 2.457264 0.000000 13 C 4.630674 2.624567 0.000000 14 H 4.539641 2.209005 1.090989 0.000000 15 H 5.288669 3.289836 1.088020 1.775734 0.000000 16 H 5.350428 3.480968 1.090985 1.764494 1.743432 17 O 6.607380 5.152633 2.815359 3.834263 2.296576 18 C 7.721113 6.798960 4.672063 5.732649 4.513367 19 H 8.253278 7.132276 4.821835 5.807045 4.720583 20 H 8.405111 7.456351 5.301451 6.365909 4.937138 21 H 7.738635 7.137818 5.267784 6.325262 5.260782 22 H 5.677478 5.378530 4.081208 5.087241 4.307473 16 17 18 19 20 16 H 0.000000 17 O 2.653005 0.000000 18 C 4.185828 2.383116 0.000000 19 H 4.124505 2.711708 1.091364 0.000000 20 H 4.925530 2.656093 1.090510 1.759009 0.000000 21 H 4.791294 3.298001 1.091065 1.773233 1.778803 22 H 3.899668 3.128403 2.435613 3.191409 3.215446 21 22 21 H 0.000000 22 H 2.103946 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3151289 0.7367955 0.5742467 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.5954733966 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.14D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.77D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000191 0.004100 -0.001530 Rot= 1.000000 -0.000023 0.000017 0.000210 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717424246 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400656 -0.006789802 0.001167363 2 7 0.000714663 0.014552170 -0.002083694 3 6 -0.000163075 -0.013467304 0.001123776 4 6 -0.000174762 0.005565043 -0.000284813 5 6 0.000030540 0.000007604 -0.000023704 6 6 0.000021051 0.000058608 -0.000001302 7 6 -0.000032138 -0.000086579 0.000004736 8 6 0.000028279 -0.000010730 0.000044869 9 1 0.000005115 0.000004136 -0.000001877 10 1 -0.000009153 0.000013159 0.000000271 11 1 -0.000000926 0.000000531 -0.000006553 12 1 0.000008118 0.000002688 0.000003111 13 6 0.000038112 0.000039685 0.000032995 14 1 -0.000014144 0.000029600 -0.000003972 15 1 -0.000001297 -0.000035289 0.000028829 16 1 -0.000000667 0.000024830 -0.000021702 17 8 -0.000055782 0.000022281 0.000064566 18 6 -0.000035043 -0.000101608 -0.000025291 19 1 -0.000056355 0.000137388 0.000029464 20 1 0.000078203 0.000079260 -0.000049174 21 1 0.000008630 -0.000026994 -0.000001711 22 1 0.000011286 -0.000018678 0.000003815 ------------------------------------------------------------------- Cartesian Forces: Max 0.014552170 RMS 0.002691363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005525789 RMS 0.000814285 Search for a local minimum. Step number 8 out of a maximum of 112 on scan point 2 out of 41 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 DE= -1.58D-05 DEPred=-6.94D-06 R= 2.28D+00 TightC=F SS= 1.41D+00 RLast= 7.02D-02 DXNew= 1.3523D+00 2.1073D-01 Trust test= 2.28D+00 RLast= 7.02D-02 DXMaxT set to 8.04D-01 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00069 0.00399 0.00919 0.01764 0.02032 Eigenvalues --- 0.02119 0.02170 0.02189 0.02212 0.02228 Eigenvalues --- 0.02245 0.02263 0.03198 0.04256 0.06782 Eigenvalues --- 0.06970 0.07388 0.07603 0.15179 0.15507 Eigenvalues --- 0.15913 0.15977 0.15998 0.16015 0.16054 Eigenvalues --- 0.16116 0.16202 0.16459 0.16716 0.18333 Eigenvalues --- 0.22019 0.22838 0.23774 0.24952 0.25050 Eigenvalues --- 0.27480 0.30898 0.32160 0.32657 0.34172 Eigenvalues --- 0.34549 0.34685 0.34710 0.34883 0.35412 Eigenvalues --- 0.35527 0.35622 0.35953 0.36344 0.40398 Eigenvalues --- 0.42981 0.46197 0.46700 0.46795 0.47243 Eigenvalues --- 0.49001 0.50871 0.95182 1.047031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.93914049D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.99901 -0.68807 -0.82352 -0.30941 -0.17800 Iteration 1 RMS(Cart)= 0.02652900 RMS(Int)= 0.00087228 Iteration 2 RMS(Cart)= 0.00090040 RMS(Int)= 0.00005237 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00005237 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60576 -0.00003 0.00228 -0.00098 0.00129 2.60705 R2 2.29497 -0.00009 0.00001 -0.00018 -0.00017 2.29480 R3 2.87563 0.00004 -0.00200 0.00069 -0.00131 2.87432 R4 2.69376 -0.00006 -0.00008 -0.00070 -0.00079 2.69298 R5 1.90545 -0.00001 -0.00011 -0.00007 -0.00018 1.90527 R6 2.66272 0.00001 -0.00083 0.00030 -0.00054 2.66219 R7 2.65245 0.00000 0.00050 -0.00033 0.00017 2.65262 R8 2.64813 0.00001 0.00020 -0.00013 0.00007 2.64820 R9 2.85075 -0.00002 0.00066 -0.00048 0.00018 2.85093 R10 2.61944 0.00003 -0.00046 0.00029 -0.00018 2.61926 R11 2.04870 0.00001 -0.00006 0.00005 -0.00000 2.04869 R12 2.62472 0.00006 -0.00023 0.00016 -0.00007 2.62465 R13 2.04659 -0.00001 -0.00000 -0.00001 -0.00001 2.04658 R14 2.61337 -0.00002 -0.00042 0.00026 -0.00016 2.61321 R15 2.04685 0.00000 -0.00000 0.00004 0.00003 2.04688 R16 2.05134 -0.00001 0.00028 -0.00016 0.00012 2.05146 R17 2.06167 -0.00001 0.00071 -0.00029 0.00041 2.06208 R18 2.05606 0.00001 0.00060 0.00030 0.00090 2.05696 R19 2.06166 0.00003 -0.00318 0.00113 -0.00205 2.05962 R20 2.06238 0.00007 0.00083 -0.00005 0.00078 2.06316 R21 2.06076 -0.00008 -0.00050 -0.00008 -0.00058 2.06019 R22 2.06181 -0.00002 0.00036 -0.00019 0.00017 2.06198 A1 2.18393 0.00000 -0.00035 0.00009 -0.00038 2.18355 A2 1.99069 -0.00001 -0.00154 0.00059 -0.00107 1.98962 A3 2.10716 0.00001 0.00187 -0.00012 0.00163 2.10878 A4 2.35043 0.00015 0.00312 -0.00201 0.00084 2.35127 A5 1.97017 0.00045 0.00044 0.00029 0.00046 1.97062 A6 1.94510 -0.00012 -0.00017 0.00052 0.00008 1.94518 A7 2.22238 -0.00004 0.00378 -0.00255 0.00116 2.22354 A8 1.97555 0.00006 -0.00260 0.00199 -0.00068 1.97487 A9 2.08419 0.00007 -0.00047 0.00029 -0.00024 2.08396 A10 2.03990 -0.00004 -0.00030 0.00028 -0.00002 2.03987 A11 2.19069 0.00008 0.00210 -0.00079 0.00130 2.19199 A12 2.04868 -0.00004 -0.00140 0.00058 -0.00083 2.04785 A13 2.15576 -0.00002 0.00089 -0.00054 0.00033 2.15609 A14 2.05062 0.00002 -0.00124 0.00062 -0.00061 2.05001 A15 2.07658 -0.00000 0.00032 -0.00007 0.00026 2.07684 A16 2.07539 0.00002 -0.00073 0.00028 -0.00046 2.07494 A17 2.09895 -0.00001 0.00084 -0.00026 0.00058 2.09953 A18 2.10872 -0.00000 -0.00016 0.00001 -0.00015 2.10857 A19 2.07895 -0.00000 0.00002 0.00014 0.00015 2.07910 A20 2.11140 0.00001 -0.00038 0.00007 -0.00031 2.11109 A21 2.09271 -0.00001 0.00037 -0.00021 0.00016 2.09287 A22 2.13166 -0.00004 0.00051 -0.00040 0.00011 2.13177 A23 2.07082 0.00002 0.00053 -0.00022 0.00031 2.07114 A24 2.08054 0.00002 -0.00103 0.00061 -0.00041 2.08012 A25 1.90747 0.00001 -0.00171 0.00063 -0.00110 1.90637 A26 1.96406 -0.00006 -0.00114 0.00037 -0.00078 1.96328 A27 1.94603 0.00003 0.00613 -0.00245 0.00367 1.94970 A28 1.90521 0.00002 -0.00568 0.00217 -0.00352 1.90169 A29 1.88377 -0.00002 0.00407 -0.00181 0.00225 1.88602 A30 1.85494 0.00002 -0.00159 0.00107 -0.00052 1.85442 A31 1.88703 0.00008 0.00042 0.00005 0.00047 1.88750 A32 1.89480 -0.00001 -0.00078 0.00087 0.00009 1.89490 A33 1.99920 -0.00003 -0.00022 -0.00035 -0.00057 1.99862 A34 1.87537 -0.00001 0.00105 -0.00027 0.00078 1.87615 A35 1.89687 -0.00006 -0.00088 -0.00078 -0.00166 1.89521 A36 1.90676 0.00004 0.00051 0.00047 0.00098 1.90773 D1 0.31579 -0.00156 0.00421 -0.00544 -0.00125 0.31454 D2 -3.04880 0.00148 0.02045 -0.01286 0.00759 -3.04121 D3 -2.88277 -0.00148 -0.00337 0.00587 0.00249 -2.88028 D4 0.03583 0.00156 0.01286 -0.00155 0.01133 0.04716 D5 2.09004 -0.00014 -0.06680 -0.00906 -0.07585 2.01419 D6 -2.16369 -0.00011 -0.06575 -0.00889 -0.07463 -2.23832 D7 -0.02756 -0.00010 -0.06583 -0.00787 -0.07369 -0.10125 D8 -1.10575 -0.00006 -0.07406 0.00171 -0.07235 -1.17810 D9 0.92371 -0.00004 -0.07301 0.00188 -0.07113 0.85258 D10 3.05984 -0.00002 -0.07309 0.00291 -0.07019 2.98965 D11 0.15708 0.00553 0.00000 0.00000 -0.00000 0.15708 D12 -2.93409 0.00365 -0.01282 0.00646 -0.00637 -2.94046 D13 -2.76381 0.00247 -0.01614 0.00736 -0.00878 -2.77260 D14 0.42820 0.00059 -0.02896 0.01382 -0.01515 0.41305 D15 -3.06526 -0.00116 -0.00522 0.00389 -0.00132 -3.06658 D16 0.17424 -0.00117 -0.01009 0.00299 -0.00709 0.16715 D17 0.02313 0.00082 0.00828 -0.00289 0.00539 0.02852 D18 -3.02056 0.00081 0.00341 -0.00379 -0.00038 -3.02093 D19 3.09038 0.00085 0.00266 -0.00206 0.00062 3.09100 D20 -0.03172 0.00100 0.00239 -0.00199 0.00041 -0.03131 D21 -0.00520 -0.00085 -0.00916 0.00393 -0.00523 -0.01043 D22 -3.12730 -0.00071 -0.00944 0.00400 -0.00544 -3.13274 D23 -0.01504 -0.00033 -0.00190 -0.00013 -0.00202 -0.01706 D24 -3.13357 -0.00020 0.00012 -0.00096 -0.00083 -3.13440 D25 3.03683 -0.00032 0.00276 0.00062 0.00338 3.04021 D26 -0.08170 -0.00018 0.00478 -0.00021 0.00457 -0.07713 D27 2.88241 -0.00001 -0.01622 0.00111 -0.01511 2.86730 D28 -1.28115 -0.00001 -0.02541 0.00455 -0.02085 -1.30201 D29 0.80129 -0.00000 -0.02396 0.00447 -0.01949 0.78180 D30 -0.16083 -0.00002 -0.02117 0.00022 -0.02095 -0.18178 D31 1.95879 -0.00002 -0.03036 0.00366 -0.02669 1.93210 D32 -2.24195 -0.00001 -0.02890 0.00358 -0.02532 -2.26727 D33 -0.01185 -0.00016 -0.00409 0.00227 -0.00182 -0.01368 D34 -3.13666 0.00006 -0.00081 0.00042 -0.00039 -3.13705 D35 3.10635 -0.00030 -0.00616 0.00313 -0.00304 3.10331 D36 -0.01846 -0.00008 -0.00288 0.00128 -0.00160 -0.02006 D37 0.03022 0.00016 0.00350 -0.00131 0.00219 0.03242 D38 -3.12852 0.00028 0.00376 -0.00156 0.00220 -3.12632 D39 -3.12825 -0.00006 0.00021 0.00055 0.00076 -3.12749 D40 -0.00381 0.00005 0.00047 0.00030 0.00077 -0.00305 D41 -0.02224 0.00034 0.00305 -0.00175 0.00130 -0.02094 D42 3.09975 0.00020 0.00334 -0.00183 0.00152 3.10127 D43 3.13632 0.00023 0.00280 -0.00150 0.00130 3.13762 D44 -0.02487 0.00009 0.00310 -0.00158 0.00152 -0.02336 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.123115 0.001800 NO RMS Displacement 0.026541 0.001200 NO Predicted change in Energy=-2.209415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222907 -0.304454 -0.046418 2 7 0 0.020236 -0.089643 1.294482 3 6 0 1.191698 -0.025440 2.103402 4 6 0 2.531654 -0.007586 1.668860 5 6 0 3.520086 -0.034514 2.661888 6 6 0 3.241240 -0.057190 4.019413 7 6 0 1.915320 -0.036690 4.432416 8 6 0 0.913466 -0.033501 3.479235 9 1 0 -0.123161 -0.055698 3.800800 10 1 0 1.659493 -0.039209 5.484929 11 1 0 4.047321 -0.073298 4.742509 12 1 0 4.554552 -0.014168 2.338178 13 6 0 2.989322 0.150527 0.240027 14 1 0 4.050069 0.406302 0.228672 15 1 0 2.836979 -0.752520 -0.348293 16 1 0 2.444970 0.943719 -0.272235 17 8 0 0.562723 -0.801265 -0.827845 18 6 0 -1.628079 0.074207 -0.488705 19 1 0 -1.550363 0.902208 -1.196061 20 1 0 -2.064332 -0.771492 -1.020704 21 1 0 -2.293520 0.371717 0.323265 22 1 0 -0.789676 0.247987 1.791039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379592 0.000000 3 C 2.588568 1.425061 0.000000 4 C 3.258515 2.540495 1.408768 0.000000 5 C 4.627935 3.757897 2.394447 1.401366 0.000000 6 C 5.347189 4.219143 2.805837 2.455823 1.386053 7 C 4.970279 3.666167 2.438865 2.831600 2.389571 8 C 3.714161 2.360966 1.403707 2.428304 2.731763 9 H 3.856543 2.510647 2.147308 3.405221 3.817175 10 H 5.848896 4.499951 3.413758 3.914594 3.381035 11 H 6.420444 5.301564 3.888670 3.427664 2.146734 12 H 5.347399 4.653496 3.371058 2.130762 1.084123 13 C 3.256911 3.159909 2.595107 1.508649 2.486234 14 H 4.340411 4.197793 3.445475 2.133314 2.528980 15 H 3.107217 3.327486 3.040790 2.171879 3.169125 16 H 2.954064 3.066231 2.855453 2.163411 3.274430 17 O 1.214357 2.303252 3.096728 3.277218 4.638118 18 C 1.521023 2.433833 3.831461 4.686700 6.036693 19 H 2.130693 3.106984 4.389293 5.069355 6.439772 20 H 2.134996 3.189111 4.573661 5.379628 6.729810 21 H 2.209369 2.551388 3.933621 5.023625 6.279506 22 H 2.000667 1.008226 2.024396 3.333389 4.405932 6 7 8 9 10 6 C 0.000000 7 C 1.388904 0.000000 8 C 2.389746 1.382851 0.000000 9 H 3.371497 2.134176 1.085584 0.000000 10 H 2.156383 1.083161 2.139953 2.452431 0.000000 11 H 1.083003 2.154745 3.379126 4.275518 2.500815 12 H 2.133820 3.369256 3.815743 4.901224 4.275984 13 C 3.793463 4.331819 3.851690 4.733834 5.414189 14 H 3.903683 4.735490 4.538488 5.512658 5.791509 15 H 4.441145 4.921082 4.343601 5.144217 5.993478 16 H 4.478181 4.834820 4.168213 4.917698 5.893053 17 O 5.587845 5.484929 4.389012 4.738214 6.452500 18 C 6.637067 6.065098 4.713343 4.547693 6.819479 19 H 7.147102 6.676245 5.366973 5.284232 7.471618 20 H 7.352693 6.790736 5.446225 5.246657 7.531692 21 H 6.669260 5.896292 4.517644 4.121455 6.514441 22 H 4.615958 3.791427 2.414526 2.139067 4.441366 11 12 13 14 15 11 H 0.000000 12 H 2.457964 0.000000 13 C 4.630529 2.622843 0.000000 14 H 4.539245 2.209369 1.091208 0.000000 15 H 5.276603 3.272972 1.088496 1.774075 0.000000 16 H 5.361857 3.490293 1.089902 1.765239 1.742609 17 O 6.610689 5.155378 2.816850 3.838754 2.324778 18 C 7.719943 6.798824 4.675176 5.732913 4.543120 19 H 8.219020 7.113408 4.820385 5.800054 4.765040 20 H 8.429378 7.460915 5.289516 6.350909 4.947257 21 H 7.741707 7.148767 5.288125 6.344389 5.294991 22 H 5.675469 5.378556 4.086069 5.088142 4.327862 16 17 18 19 20 16 H 0.000000 17 O 2.626124 0.000000 18 C 4.170449 2.383502 0.000000 19 H 4.100959 2.739075 1.091778 0.000000 20 H 4.882209 2.634293 1.090205 1.759599 0.000000 21 H 4.809896 3.295309 1.091155 1.772585 1.779243 22 H 3.899241 3.128652 2.435231 3.151098 3.251151 21 22 21 H 0.000000 22 H 2.105045 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3137347 0.7368596 0.5740310 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.5622893551 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.10D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.64D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.001319 -0.001412 -0.000617 Rot= 1.000000 0.000741 -0.000107 0.000510 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717448328 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174985 -0.007085801 0.001735132 2 7 0.000646582 0.014074986 -0.002506320 3 6 -0.000364699 -0.012604197 0.001249831 4 6 -0.000092976 0.005121990 -0.000348768 5 6 0.000102937 0.000105298 -0.000103073 6 6 0.000008614 0.000153744 -0.000009011 7 6 -0.000057088 -0.000194383 0.000087811 8 6 0.000084922 -0.000169058 0.000147264 9 1 0.000028289 -0.000041983 -0.000034451 10 1 -0.000038777 0.000023260 -0.000013277 11 1 0.000024317 0.000024605 -0.000041346 12 1 0.000038250 -0.000053191 0.000044348 13 6 0.000368967 -0.000557341 0.000019957 14 1 -0.000148331 0.000159413 -0.000035188 15 1 -0.000190100 0.000011366 0.000097590 16 1 -0.000129972 0.000429882 -0.000065664 17 8 0.000082959 0.000239557 0.000061724 18 6 -0.000225262 -0.000051261 -0.000276637 19 1 -0.000133631 0.000171169 0.000033424 20 1 0.000118896 0.000127106 -0.000000555 21 1 0.000075160 -0.000007911 0.000000609 22 1 -0.000024073 0.000122751 -0.000043401 ------------------------------------------------------------------- Cartesian Forces: Max 0.014074986 RMS 0.002600133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005313506 RMS 0.000799237 Search for a local minimum. Step number 9 out of a maximum of 112 on scan point 2 out of 41 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 DE= -2.41D-05 DEPred=-2.21D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.3523D+00 5.6621D-01 Trust test= 1.09D+00 RLast= 1.89D-01 DXMaxT set to 8.04D-01 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00044 0.00388 0.00946 0.01807 0.02045 Eigenvalues --- 0.02144 0.02173 0.02194 0.02228 0.02232 Eigenvalues --- 0.02251 0.02274 0.03621 0.04012 0.06792 Eigenvalues --- 0.06973 0.07492 0.07764 0.15183 0.15520 Eigenvalues --- 0.15914 0.15980 0.15998 0.16015 0.16076 Eigenvalues --- 0.16126 0.16210 0.16468 0.16850 0.18340 Eigenvalues --- 0.22036 0.22842 0.23811 0.24972 0.25043 Eigenvalues --- 0.27550 0.30974 0.32172 0.32661 0.34369 Eigenvalues --- 0.34551 0.34684 0.34710 0.35021 0.35467 Eigenvalues --- 0.35553 0.35622 0.36034 0.36387 0.40594 Eigenvalues --- 0.42987 0.46216 0.46714 0.46867 0.47244 Eigenvalues --- 0.49046 0.51731 0.95336 1.035671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-3.56675031D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.33401 -2.00000 1.06440 -0.27319 -0.07473 RFO-DIIS coefs: -0.05049 Iteration 1 RMS(Cart)= 0.03079607 RMS(Int)= 0.00121480 Iteration 2 RMS(Cart)= 0.00126636 RMS(Int)= 0.00001412 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00001407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001407 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60705 -0.00044 0.00166 -0.00081 0.00085 2.60790 R2 2.29480 -0.00008 -0.00008 -0.00003 -0.00011 2.29469 R3 2.87432 0.00028 -0.00148 0.00067 -0.00081 2.87350 R4 2.69298 -0.00008 -0.00059 -0.00009 -0.00068 2.69230 R5 1.90527 0.00004 -0.00010 0.00015 0.00004 1.90531 R6 2.66219 -0.00001 -0.00067 0.00029 -0.00038 2.66180 R7 2.65262 0.00003 0.00036 -0.00019 0.00017 2.65279 R8 2.64820 0.00000 0.00016 -0.00003 0.00013 2.64832 R9 2.85093 -0.00004 0.00030 -0.00020 0.00010 2.85104 R10 2.61926 0.00009 -0.00032 0.00016 -0.00016 2.61910 R11 2.04869 0.00002 0.00000 0.00004 0.00004 2.04874 R12 2.62465 0.00020 0.00001 0.00017 0.00018 2.62483 R13 2.04658 -0.00001 -0.00002 0.00000 -0.00001 2.04656 R14 2.61321 0.00003 -0.00033 0.00016 -0.00016 2.61305 R15 2.04688 -0.00000 0.00002 0.00001 0.00003 2.04691 R16 2.05146 -0.00004 0.00016 -0.00013 0.00002 2.05148 R17 2.06208 -0.00011 0.00052 -0.00029 0.00023 2.06231 R18 2.05696 -0.00004 0.00081 0.00006 0.00087 2.05782 R19 2.05962 0.00041 -0.00237 0.00110 -0.00127 2.05835 R20 2.06316 0.00010 0.00102 0.00008 0.00110 2.06426 R21 2.06019 -0.00015 -0.00074 -0.00019 -0.00092 2.05927 R22 2.06198 -0.00005 0.00023 -0.00005 0.00018 2.06216 A1 2.18355 -0.00016 -0.00083 -0.00013 -0.00100 2.18255 A2 1.98962 0.00015 -0.00091 0.00025 -0.00070 1.98892 A3 2.10878 0.00002 0.00192 0.00018 0.00206 2.11085 A4 2.35127 -0.00040 0.00067 -0.00182 -0.00121 2.35006 A5 1.97062 0.00064 0.00039 0.00018 0.00051 1.97113 A6 1.94518 0.00019 0.00005 0.00063 0.00062 1.94580 A7 2.22354 -0.00070 0.00173 -0.00196 -0.00025 2.22330 A8 1.97487 0.00063 -0.00114 0.00154 0.00038 1.97525 A9 2.08396 0.00013 -0.00024 0.00019 -0.00007 2.08389 A10 2.03987 0.00004 -0.00007 0.00025 0.00017 2.04005 A11 2.19199 -0.00030 0.00118 -0.00086 0.00033 2.19232 A12 2.04785 0.00026 -0.00103 0.00060 -0.00041 2.04744 A13 2.15609 -0.00014 0.00040 -0.00048 -0.00009 2.15600 A14 2.05001 0.00013 -0.00078 0.00059 -0.00019 2.04982 A15 2.07684 0.00001 0.00034 -0.00010 0.00025 2.07708 A16 2.07494 0.00008 -0.00045 0.00031 -0.00015 2.07479 A17 2.09953 -0.00009 0.00061 -0.00032 0.00029 2.09981 A18 2.10857 0.00001 -0.00019 0.00004 -0.00015 2.10842 A19 2.07910 -0.00001 0.00011 0.00006 0.00017 2.07927 A20 2.11109 0.00005 -0.00032 0.00010 -0.00022 2.11087 A21 2.09287 -0.00004 0.00023 -0.00017 0.00006 2.09293 A22 2.13177 -0.00012 0.00016 -0.00028 -0.00013 2.13164 A23 2.07114 0.00003 0.00035 -0.00027 0.00009 2.07122 A24 2.08012 0.00009 -0.00051 0.00054 0.00003 2.08016 A25 1.90637 0.00012 -0.00119 0.00063 -0.00057 1.90581 A26 1.96328 -0.00014 -0.00124 0.00036 -0.00088 1.96240 A27 1.94970 -0.00017 0.00469 -0.00220 0.00248 1.95218 A28 1.90169 0.00017 -0.00412 0.00201 -0.00212 1.89957 A29 1.88602 -0.00010 0.00269 -0.00165 0.00103 1.88706 A30 1.85442 0.00013 -0.00081 0.00085 0.00003 1.85446 A31 1.88750 0.00021 0.00073 0.00050 0.00123 1.88873 A32 1.89490 -0.00003 -0.00009 0.00052 0.00043 1.89532 A33 1.99862 -0.00013 -0.00071 -0.00100 -0.00172 1.99691 A34 1.87615 -0.00002 0.00093 0.00029 0.00122 1.87737 A35 1.89521 -0.00010 -0.00184 -0.00059 -0.00243 1.89278 A36 1.90773 0.00008 0.00109 0.00036 0.00145 1.90918 D1 0.31454 -0.00163 0.00585 -0.00209 0.00376 0.31830 D2 -3.04121 0.00129 0.01187 -0.00854 0.00334 -3.03787 D3 -2.88028 -0.00141 0.00784 0.00448 0.01231 -2.86796 D4 0.04716 0.00151 0.01386 -0.00197 0.01189 0.05905 D5 2.01419 -0.00022 -0.08670 -0.01048 -0.09718 1.91700 D6 -2.23832 -0.00015 -0.08526 -0.00960 -0.09486 -2.33318 D7 -0.10125 -0.00016 -0.08440 -0.00943 -0.09384 -0.19509 D8 -1.17810 -0.00001 -0.08489 -0.00424 -0.08912 -1.26722 D9 0.85258 0.00006 -0.08345 -0.00335 -0.08680 0.76578 D10 2.98965 0.00005 -0.08259 -0.00319 -0.08578 2.90387 D11 0.15708 0.00531 -0.00000 0.00000 -0.00000 0.15708 D12 -2.94046 0.00365 -0.00767 0.00595 -0.00172 -2.94219 D13 -2.77260 0.00238 -0.00599 0.00642 0.00042 -2.77217 D14 0.41305 0.00072 -0.01366 0.01236 -0.00130 0.41175 D15 -3.06658 -0.00107 -0.00246 0.00399 0.00153 -3.06505 D16 0.16715 -0.00105 -0.00372 0.00408 0.00037 0.16752 D17 0.02852 0.00070 0.00562 -0.00226 0.00336 0.03188 D18 -3.02093 0.00071 0.00436 -0.00217 0.00219 -3.01874 D19 3.09100 0.00075 0.00034 -0.00201 -0.00166 3.08934 D20 -0.03131 0.00090 0.00051 -0.00185 -0.00133 -0.03264 D21 -0.01043 -0.00074 -0.00670 0.00347 -0.00323 -0.01365 D22 -3.13274 -0.00059 -0.00653 0.00363 -0.00290 -3.13563 D23 -0.01706 -0.00029 -0.00105 -0.00027 -0.00132 -0.01838 D24 -3.13440 -0.00017 0.00082 -0.00097 -0.00015 -3.13455 D25 3.04021 -0.00034 0.00021 -0.00043 -0.00022 3.03999 D26 -0.07713 -0.00021 0.00208 -0.00113 0.00096 -0.07617 D27 2.86730 -0.00009 -0.02292 0.00317 -0.01975 2.84755 D28 -1.30201 0.00012 -0.02980 0.00640 -0.02340 -1.32541 D29 0.78180 0.00006 -0.02841 0.00619 -0.02222 0.75958 D30 -0.18178 -0.00006 -0.02422 0.00328 -0.02095 -0.20273 D31 1.93210 0.00014 -0.03111 0.00651 -0.02460 1.90750 D32 -2.26727 0.00009 -0.02972 0.00630 -0.02342 -2.29070 D33 -0.01368 -0.00011 -0.00276 0.00172 -0.00104 -0.01472 D34 -3.13705 0.00007 -0.00070 0.00057 -0.00013 -3.13718 D35 3.10331 -0.00023 -0.00468 0.00244 -0.00224 3.10108 D36 -0.02006 -0.00005 -0.00262 0.00129 -0.00132 -0.02138 D37 0.03242 0.00010 0.00187 -0.00057 0.00131 0.03372 D38 -3.12632 0.00023 0.00317 -0.00141 0.00176 -3.12457 D39 -3.12749 -0.00008 -0.00019 0.00058 0.00039 -3.12710 D40 -0.00305 0.00005 0.00111 -0.00027 0.00084 -0.00221 D41 -0.02094 0.00033 0.00281 -0.00200 0.00081 -0.02013 D42 3.10127 0.00018 0.00265 -0.00217 0.00048 3.10175 D43 3.13762 0.00020 0.00154 -0.00117 0.00037 3.13798 D44 -0.02336 0.00005 0.00137 -0.00134 0.00004 -0.02332 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.148024 0.001800 NO RMS Displacement 0.030799 0.001200 NO Predicted change in Energy=-1.862022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225081 -0.315266 -0.042942 2 7 0 0.017999 -0.094497 1.297463 3 6 0 1.190075 -0.026756 2.104573 4 6 0 2.529237 -0.010648 1.668173 5 6 0 3.519265 -0.035169 2.659765 6 6 0 3.242459 -0.052395 4.017700 7 6 0 1.917072 -0.027325 4.432478 8 6 0 0.913793 -0.026732 3.480915 9 1 0 -0.122399 -0.044909 3.804174 10 1 0 1.662952 -0.023896 5.485417 11 1 0 4.049399 -0.066984 4.739859 12 1 0 4.553190 -0.016268 2.334172 13 6 0 2.985421 0.141826 0.238197 14 1 0 4.041355 0.417230 0.225860 15 1 0 2.853514 -0.771606 -0.339785 16 1 0 2.427017 0.916964 -0.285031 17 8 0 0.560155 -0.818700 -0.820422 18 6 0 -1.624704 0.077051 -0.489423 19 1 0 -1.545066 0.962769 -1.123779 20 1 0 -2.033503 -0.728392 -1.099035 21 1 0 -2.313378 0.298276 0.327652 22 1 0 -0.791684 0.245430 1.792872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380040 0.000000 3 C 2.587996 1.424702 0.000000 4 C 3.256835 2.539837 1.408566 0.000000 5 C 4.626360 3.757427 2.394460 1.401432 0.000000 6 C 5.346190 4.218840 2.805886 2.455750 1.385967 7 C 4.970021 3.665967 2.438785 2.831326 2.389476 8 C 3.714546 2.361038 1.403798 2.428158 2.731820 9 H 3.857970 2.511129 2.147454 3.405120 3.817261 10 H 5.849130 4.499980 3.413756 3.914330 3.380878 11 H 6.419346 5.301230 3.888713 3.427728 2.146822 12 H 5.345273 4.652832 3.370960 2.130721 1.084144 13 C 3.255041 3.159665 2.595197 1.508703 2.486023 14 H 4.337197 4.194948 3.443324 2.133037 2.530047 15 H 3.126358 3.343532 3.049052 2.171661 3.159568 16 H 2.934386 3.054621 2.851463 2.164699 3.281980 17 O 1.214298 2.303007 3.095088 3.274651 4.634863 18 C 1.520593 2.433282 3.829173 4.681681 6.032446 19 H 2.131652 3.069755 4.345390 5.034132 6.399886 20 H 2.134572 3.217714 4.598570 5.384347 6.741096 21 H 2.207885 2.555410 3.941735 5.034218 6.290442 22 H 2.001407 1.008249 2.024502 3.333113 4.406191 6 7 8 9 10 6 C 0.000000 7 C 1.389000 0.000000 8 C 2.389871 1.382766 0.000000 9 H 3.371634 2.134131 1.085597 0.000000 10 H 2.156351 1.083176 2.139925 2.452447 0.000000 11 H 1.082995 2.154733 3.379140 4.275499 2.500568 12 H 2.133914 3.369292 3.815801 4.901312 4.275966 13 C 3.793209 4.331510 3.851658 4.733878 5.413844 14 H 3.903439 4.733481 4.535871 5.509514 5.789156 15 H 4.433534 4.919896 4.349150 5.153304 5.992453 16 H 4.485321 4.838039 4.166864 4.913890 5.896363 17 O 5.584748 5.482742 4.387912 4.738304 6.450697 18 C 6.634772 6.064667 4.713632 4.550469 6.820381 19 H 7.098293 6.621079 5.313032 5.227248 7.412582 20 H 7.380632 6.833460 5.491341 5.306687 7.583871 21 H 6.678829 5.903586 4.523641 4.123636 6.520547 22 H 4.616587 3.792002 2.414998 2.139527 4.442147 11 12 13 14 15 11 H 0.000000 12 H 2.458396 0.000000 13 C 4.630401 2.622214 0.000000 14 H 4.539903 2.212436 1.091328 0.000000 15 H 5.265873 3.257219 1.088954 1.773204 0.000000 16 H 5.371201 3.500252 1.089229 1.765455 1.742460 17 O 6.607316 5.151668 2.815172 3.839398 2.343656 18 C 7.717615 6.793215 4.667641 5.721151 4.560378 19 H 8.169497 7.078465 4.801482 5.772974 4.792725 20 H 8.457650 7.461806 5.266409 6.322317 4.945833 21 H 7.751511 7.160644 5.301862 6.356661 5.318543 22 H 5.676127 5.378584 4.085861 5.083630 4.343968 16 17 18 19 20 16 H 0.000000 17 O 2.604677 0.000000 18 C 4.142906 2.384437 0.000000 19 H 4.059931 2.774457 1.092358 0.000000 20 H 4.823488 2.610142 1.089716 1.760457 0.000000 21 H 4.819699 3.289818 1.091249 1.771583 1.779835 22 H 3.889559 3.128761 2.435394 3.096613 3.294475 21 22 21 H 0.000000 22 H 2.113106 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3139524 0.7372182 0.5745648 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.6385363070 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.08D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.67D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.002245 -0.010110 0.002016 Rot= 0.999999 0.001512 -0.000198 0.000529 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717475933 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081270 -0.006861115 0.001864955 2 7 0.000489874 0.013904122 -0.002798531 3 6 -0.000391165 -0.012369857 0.001416244 4 6 -0.000025541 0.005075674 -0.000370729 5 6 0.000093061 0.000172072 -0.000157570 6 6 -0.000033091 0.000166823 0.000009036 7 6 -0.000022644 -0.000182857 0.000134215 8 6 0.000090048 -0.000284212 0.000132003 9 1 0.000033525 -0.000072475 -0.000044210 10 1 -0.000048175 0.000014658 -0.000021777 11 1 0.000039017 0.000037587 -0.000053952 12 1 0.000044879 -0.000081693 0.000063742 13 6 0.000589442 -0.000970038 -0.000014136 14 1 -0.000199995 0.000200598 -0.000037114 15 1 -0.000288331 0.000117517 0.000137324 16 1 -0.000205477 0.000637048 -0.000078568 17 8 0.000046329 0.000143869 0.000101625 18 6 -0.000313633 -0.000042296 -0.000459444 19 1 -0.000142661 0.000149879 0.000095182 20 1 0.000109075 0.000107629 0.000071450 21 1 0.000114222 -0.000030102 0.000059830 22 1 -0.000060029 0.000167169 -0.000049573 ------------------------------------------------------------------- Cartesian Forces: Max 0.013904122 RMS 0.002569417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005309278 RMS 0.000806917 Search for a local minimum. Step number 10 out of a maximum of 112 on scan point 2 out of 41 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 5 6 7 8 9 10 DE= -2.76D-05 DEPred=-1.86D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 1.3523D+00 6.9410D-01 Trust test= 1.48D+00 RLast= 2.31D-01 DXMaxT set to 8.04D-01 ITU= 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00021 0.00393 0.01029 0.01817 0.02047 Eigenvalues --- 0.02151 0.02175 0.02196 0.02229 0.02243 Eigenvalues --- 0.02268 0.02281 0.03888 0.04086 0.06810 Eigenvalues --- 0.06977 0.07485 0.08321 0.15182 0.15523 Eigenvalues --- 0.15916 0.15979 0.16001 0.16015 0.16110 Eigenvalues --- 0.16117 0.16211 0.16464 0.17164 0.18387 Eigenvalues --- 0.22058 0.22835 0.23830 0.24977 0.25260 Eigenvalues --- 0.27532 0.30981 0.32183 0.32661 0.34518 Eigenvalues --- 0.34590 0.34693 0.34713 0.35178 0.35502 Eigenvalues --- 0.35621 0.35653 0.36181 0.36556 0.40752 Eigenvalues --- 0.43036 0.46228 0.46722 0.46898 0.47243 Eigenvalues --- 0.49083 0.53121 0.95399 1.060021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.30492632D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.22226 -0.30457 -0.91770 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06011522 RMS(Int)= 0.00474598 Iteration 2 RMS(Cart)= 0.00495310 RMS(Int)= 0.00002299 Iteration 3 RMS(Cart)= 0.00002486 RMS(Int)= 0.00001248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001248 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60790 -0.00062 0.00222 -0.00079 0.00143 2.60933 R2 2.29469 -0.00009 -0.00029 0.00002 -0.00027 2.29442 R3 2.87350 0.00033 -0.00220 0.00073 -0.00146 2.87204 R4 2.69230 0.00001 -0.00155 0.00036 -0.00119 2.69111 R5 1.90531 0.00008 -0.00011 0.00024 0.00013 1.90544 R6 2.66180 0.00002 -0.00096 0.00036 -0.00060 2.66121 R7 2.65279 0.00002 0.00037 -0.00007 0.00030 2.65309 R8 2.64832 -0.00003 0.00022 -0.00002 0.00020 2.64853 R9 2.85104 -0.00004 0.00029 -0.00006 0.00023 2.85127 R10 2.61910 0.00012 -0.00036 0.00011 -0.00025 2.61885 R11 2.04874 0.00002 0.00005 0.00002 0.00007 2.04880 R12 2.62483 0.00021 0.00015 0.00012 0.00028 2.62511 R13 2.04656 -0.00001 -0.00003 0.00000 -0.00003 2.04654 R14 2.61305 0.00006 -0.00035 0.00007 -0.00027 2.61278 R15 2.04691 -0.00001 0.00006 -0.00002 0.00005 2.04695 R16 2.05148 -0.00004 0.00014 -0.00009 0.00005 2.05153 R17 2.06231 -0.00014 0.00066 -0.00027 0.00039 2.06270 R18 2.05782 -0.00014 0.00188 -0.00049 0.00139 2.05922 R19 2.05835 0.00060 -0.00343 0.00131 -0.00212 2.05622 R20 2.06426 0.00006 0.00206 0.00003 0.00209 2.06635 R21 2.05927 -0.00016 -0.00166 -0.00023 -0.00189 2.05738 R22 2.06216 -0.00003 0.00037 0.00003 0.00040 2.06256 A1 2.18255 -0.00012 -0.00157 0.00010 -0.00153 2.18102 A2 1.98892 0.00003 -0.00184 -0.00026 -0.00215 1.98677 A3 2.11085 0.00009 0.00402 0.00019 0.00416 2.11500 A4 2.35006 -0.00046 -0.00071 -0.00098 -0.00169 2.34836 A5 1.97113 0.00066 0.00104 -0.00016 0.00087 1.97200 A6 1.94580 0.00024 0.00083 0.00035 0.00117 1.94696 A7 2.22330 -0.00082 0.00077 -0.00115 -0.00039 2.22291 A8 1.97525 0.00074 -0.00015 0.00078 0.00062 1.97587 A9 2.08389 0.00014 -0.00030 0.00014 -0.00018 2.08371 A10 2.04005 0.00005 0.00019 0.00010 0.00028 2.04033 A11 2.19232 -0.00038 0.00160 -0.00085 0.00075 2.19307 A12 2.04744 0.00033 -0.00126 0.00039 -0.00088 2.04656 A13 2.15600 -0.00015 0.00020 -0.00030 -0.00010 2.15591 A14 2.04982 0.00016 -0.00079 0.00048 -0.00031 2.04952 A15 2.07708 -0.00001 0.00054 -0.00017 0.00037 2.07745 A16 2.07479 0.00011 -0.00060 0.00034 -0.00027 2.07452 A17 2.09981 -0.00012 0.00088 -0.00040 0.00048 2.10029 A18 2.10842 0.00001 -0.00032 0.00008 -0.00024 2.10818 A19 2.07927 -0.00003 0.00034 -0.00008 0.00025 2.07952 A20 2.11087 0.00007 -0.00055 0.00022 -0.00033 2.11054 A21 2.09293 -0.00004 0.00022 -0.00014 0.00008 2.09301 A22 2.13164 -0.00013 -0.00006 -0.00008 -0.00015 2.13150 A23 2.07122 0.00003 0.00039 -0.00026 0.00014 2.07136 A24 2.08016 0.00010 -0.00034 0.00033 0.00000 2.08016 A25 1.90581 0.00015 -0.00170 0.00068 -0.00104 1.90477 A26 1.96240 -0.00013 -0.00179 0.00028 -0.00152 1.96088 A27 1.95218 -0.00029 0.00640 -0.00213 0.00426 1.95645 A28 1.89957 0.00023 -0.00582 0.00227 -0.00357 1.89600 A29 1.88706 -0.00013 0.00333 -0.00165 0.00167 1.88873 A30 1.85446 0.00017 -0.00043 0.00057 0.00014 1.85460 A31 1.88873 0.00024 0.00193 0.00100 0.00293 1.89166 A32 1.89532 -0.00003 0.00061 0.00004 0.00064 1.89597 A33 1.99691 -0.00025 -0.00262 -0.00151 -0.00413 1.99278 A34 1.87737 0.00002 0.00220 0.00078 0.00297 1.88034 A35 1.89278 -0.00007 -0.00449 -0.00026 -0.00476 1.88802 A36 1.90918 0.00010 0.00267 0.00009 0.00275 1.91193 D1 0.31830 -0.00161 0.00345 0.00148 0.00496 0.32326 D2 -3.03787 0.00133 0.01105 -0.00368 0.00739 -3.03048 D3 -2.86796 -0.00149 0.01734 0.00225 0.01956 -2.84840 D4 0.05905 0.00145 0.02493 -0.00291 0.02199 0.08104 D5 1.91700 -0.00019 -0.18839 -0.00371 -0.19212 1.72488 D6 -2.33318 -0.00005 -0.18443 -0.00222 -0.18666 -2.51984 D7 -0.19509 -0.00012 -0.18232 -0.00312 -0.18546 -0.38054 D8 -1.26722 -0.00009 -0.17533 -0.00297 -0.17829 -1.44551 D9 0.76578 0.00005 -0.17137 -0.00149 -0.17283 0.59295 D10 2.90387 -0.00001 -0.16926 -0.00238 -0.17162 2.73225 D11 0.15708 0.00531 -0.00000 0.00000 -0.00000 0.15708 D12 -2.94219 0.00373 -0.00795 0.00633 -0.00163 -2.94381 D13 -2.77217 0.00237 -0.00754 0.00515 -0.00239 -2.77456 D14 0.41175 0.00079 -0.01549 0.01148 -0.00402 0.40773 D15 -3.06505 -0.00102 0.00066 0.00240 0.00306 -3.06198 D16 0.16752 -0.00101 -0.00606 0.00714 0.00108 0.16860 D17 0.03188 0.00065 0.00906 -0.00426 0.00480 0.03668 D18 -3.01874 0.00067 0.00234 0.00048 0.00281 -3.01593 D19 3.08934 0.00073 -0.00146 -0.00171 -0.00318 3.08616 D20 -0.03264 0.00087 -0.00125 -0.00154 -0.00280 -0.03544 D21 -0.01365 -0.00069 -0.00875 0.00409 -0.00465 -0.01831 D22 -3.13563 -0.00054 -0.00853 0.00426 -0.00427 -3.13991 D23 -0.01838 -0.00028 -0.00347 0.00165 -0.00182 -0.02020 D24 -3.13455 -0.00017 -0.00095 0.00095 0.00001 -3.13454 D25 3.03999 -0.00034 0.00284 -0.00276 0.00008 3.04007 D26 -0.07617 -0.00022 0.00536 -0.00345 0.00190 -0.07427 D27 2.84755 -0.00011 -0.03801 0.00501 -0.03300 2.81455 D28 -1.32541 0.00021 -0.04773 0.00852 -0.03921 -1.36461 D29 0.75958 0.00013 -0.04505 0.00795 -0.03709 0.72249 D30 -0.20273 -0.00008 -0.04483 0.00978 -0.03505 -0.23778 D31 1.90750 0.00024 -0.05456 0.01330 -0.04125 1.86625 D32 -2.29070 0.00016 -0.05187 0.01273 -0.03914 -2.32984 D33 -0.01472 -0.00009 -0.00294 0.00139 -0.00156 -0.01628 D34 -3.13718 0.00007 -0.00051 0.00028 -0.00023 -3.13741 D35 3.10108 -0.00020 -0.00552 0.00210 -0.00343 3.09765 D36 -0.02138 -0.00004 -0.00309 0.00099 -0.00210 -0.02348 D37 0.03372 0.00008 0.00361 -0.00172 0.00188 0.03561 D38 -3.12457 0.00020 0.00416 -0.00157 0.00259 -3.12198 D39 -3.12710 -0.00008 0.00118 -0.00062 0.00056 -3.12654 D40 -0.00221 0.00004 0.00173 -0.00047 0.00126 -0.00094 D41 -0.02013 0.00031 0.00218 -0.00098 0.00120 -0.01894 D42 3.10175 0.00016 0.00198 -0.00116 0.00082 3.10256 D43 3.13798 0.00019 0.00164 -0.00114 0.00050 3.13849 D44 -0.02332 0.00004 0.00144 -0.00131 0.00012 -0.02320 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.295412 0.001800 NO RMS Displacement 0.060165 0.001200 NO Predicted change in Energy=-2.482632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229128 -0.333812 -0.037323 2 7 0 0.014369 -0.100911 1.301731 3 6 0 1.187416 -0.027112 2.105786 4 6 0 2.525352 -0.016276 1.666490 5 6 0 3.517845 -0.036702 2.655861 6 6 0 3.244269 -0.043033 4.014409 7 6 0 1.919770 -0.008713 4.431849 8 6 0 0.914282 -0.012316 3.482838 9 1 0 -0.121215 -0.022494 3.808754 10 1 0 1.668331 0.005756 5.485363 11 1 0 4.052529 -0.055135 4.735115 12 1 0 4.550932 -0.021778 2.327298 13 6 0 2.979753 0.124143 0.234583 14 1 0 4.027226 0.430788 0.220039 15 1 0 2.881496 -0.806050 -0.324448 16 1 0 2.399936 0.868236 -0.307739 17 8 0 0.555021 -0.849372 -0.807702 18 6 0 -1.619403 0.081057 -0.489943 19 1 0 -1.548169 1.062164 -0.967454 20 1 0 -1.967262 -0.628023 -1.239282 21 1 0 -2.351028 0.147600 0.317266 22 1 0 -0.795234 0.241983 1.795360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380797 0.000000 3 C 2.587195 1.424075 0.000000 4 C 3.254377 2.538750 1.408251 0.000000 5 C 4.623994 3.756613 2.394489 1.401540 0.000000 6 C 5.344677 4.218320 2.806019 2.455663 1.385834 7 C 4.969603 3.665609 2.438699 2.830901 2.389301 8 C 3.715142 2.361127 1.403957 2.427897 2.731855 9 H 3.860165 2.511910 2.147704 3.404944 3.817345 10 H 5.849420 4.499971 3.413781 3.913919 3.380619 11 H 6.417664 5.300657 3.888835 3.427862 2.146980 12 H 5.342075 4.651716 3.370807 2.130651 1.084179 13 C 3.252779 3.159583 2.595525 1.508826 2.485559 14 H 4.332135 4.189963 3.439511 2.132537 2.532044 15 H 3.159340 3.370772 3.063117 2.171270 3.143100 16 H 2.903450 3.036540 2.845515 2.166949 3.294170 17 O 1.214156 2.302653 3.092644 3.270762 4.629798 18 C 1.519818 2.431546 3.824623 4.673186 6.025053 19 H 2.133955 2.990563 4.256143 4.969333 6.324588 20 H 2.133630 3.265188 4.637085 5.385288 6.753384 21 H 2.204530 2.574108 3.968616 5.062247 6.320338 22 H 2.002684 1.008316 2.024766 3.333106 4.406901 6 7 8 9 10 6 C 0.000000 7 C 1.389147 0.000000 8 C 2.390053 1.382621 0.000000 9 H 3.371824 2.134024 1.085623 0.000000 10 H 2.156308 1.083200 2.139865 2.452405 0.000000 11 H 1.082981 2.154713 3.379146 4.275436 2.500196 12 H 2.134049 3.369320 3.815834 4.901394 4.275924 13 C 3.792756 4.331080 3.851747 4.734152 5.413366 14 H 3.903175 4.730103 4.531294 5.503989 5.785212 15 H 4.420348 4.917624 4.358368 5.168519 5.990384 16 H 4.497140 4.843892 4.165455 4.908677 5.902469 17 O 5.579874 5.479247 4.386168 4.738426 6.447741 18 C 6.630225 6.062824 4.712883 4.553469 6.820494 19 H 7.000563 6.505832 5.198391 5.101455 7.287024 20 H 7.423175 6.903208 5.566040 5.408994 7.670727 21 H 6.709140 5.932449 4.550678 4.146262 6.548633 22 H 4.617683 3.792779 2.415511 2.139627 4.443093 11 12 13 14 15 11 H 0.000000 12 H 2.459086 0.000000 13 C 4.630095 2.620945 0.000000 14 H 4.541220 2.218023 1.091532 0.000000 15 H 5.247320 3.230147 1.089692 1.771702 0.000000 16 H 5.386469 3.516010 1.088106 1.765781 1.742244 17 O 6.601985 5.145915 2.813080 3.840738 2.376531 18 C 7.713015 6.783838 4.656074 5.701824 4.590473 19 H 8.070655 7.016363 4.777746 5.735312 4.850321 20 H 8.500559 7.454856 5.216416 6.259759 4.937517 21 H 7.782290 7.190686 5.331474 6.385278 5.357290 22 H 5.677257 5.379035 4.086617 5.076751 4.371533 16 17 18 19 20 16 H 0.000000 17 O 2.569797 0.000000 18 C 4.099748 2.386375 0.000000 19 H 4.007539 2.846559 1.093464 0.000000 20 H 4.709457 2.568495 1.088719 1.762459 0.000000 21 H 4.845783 3.271792 1.091462 1.769609 1.780929 22 H 3.876123 3.128925 2.434699 2.978716 3.367434 21 22 21 H 0.000000 22 H 2.148061 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3135048 0.7379308 0.5754680 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.7630501142 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.05D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.78D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.003936 -0.017612 0.002828 Rot= 0.999995 0.002907 -0.000349 0.001112 Ang= 0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717487799 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504909 -0.006411988 0.001968186 2 7 0.000231122 0.013427572 -0.003299124 3 6 -0.000477008 -0.012069740 0.001699227 4 6 0.000079958 0.005029686 -0.000415334 5 6 0.000070039 0.000283783 -0.000225157 6 6 -0.000085219 0.000184938 0.000030727 7 6 0.000026713 -0.000155968 0.000203091 8 6 0.000099272 -0.000426956 0.000128451 9 1 0.000041740 -0.000122353 -0.000060769 10 1 -0.000062078 0.000001260 -0.000034315 11 1 0.000063942 0.000057346 -0.000075602 12 1 0.000058035 -0.000132039 0.000092702 13 6 0.000984065 -0.001608176 -0.000026302 14 1 -0.000289231 0.000264123 -0.000052071 15 1 -0.000463063 0.000270924 0.000188776 16 1 -0.000347218 0.000980008 -0.000109891 17 8 0.000073607 -0.000074665 0.000203140 18 6 -0.000363417 0.000416202 -0.000947061 19 1 -0.000212189 0.000027902 0.000231132 20 1 0.000010205 -0.000092639 0.000259630 21 1 0.000236102 -0.000154421 0.000295416 22 1 -0.000180287 0.000305202 -0.000054853 ------------------------------------------------------------------- Cartesian Forces: Max 0.013427572 RMS 0.002516986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005297767 RMS 0.000831466 Search for a local minimum. Step number 11 out of a maximum of 112 on scan point 2 out of 41 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 10 11 DE= -1.19D-05 DEPred=-2.48D-05 R= 4.78D-01 Trust test= 4.78D-01 RLast= 4.55D-01 DXMaxT set to 8.04D-01 ITU= 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00033 0.00394 0.01038 0.01814 0.02048 Eigenvalues --- 0.02153 0.02175 0.02196 0.02229 0.02243 Eigenvalues --- 0.02267 0.02287 0.03899 0.04174 0.06862 Eigenvalues --- 0.06963 0.07517 0.08477 0.15186 0.15526 Eigenvalues --- 0.15931 0.15979 0.16014 0.16027 0.16109 Eigenvalues --- 0.16136 0.16212 0.16457 0.17329 0.18485 Eigenvalues --- 0.22061 0.22834 0.23836 0.25039 0.25660 Eigenvalues --- 0.27529 0.30976 0.32184 0.32669 0.34527 Eigenvalues --- 0.34618 0.34702 0.34745 0.35198 0.35504 Eigenvalues --- 0.35621 0.35670 0.36196 0.36600 0.40764 Eigenvalues --- 0.43040 0.46233 0.46734 0.46903 0.47243 Eigenvalues --- 0.49095 0.53369 0.95393 1.061461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.61072901D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.14840 -2.00000 1.18533 0.66627 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05064733 RMS(Int)= 0.00319296 Iteration 2 RMS(Cart)= 0.00332214 RMS(Int)= 0.00001773 Iteration 3 RMS(Cart)= 0.00001079 RMS(Int)= 0.00001564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001564 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60933 -0.00093 -0.00222 0.00014 -0.00207 2.60726 R2 2.29442 -0.00005 0.00028 -0.00002 0.00025 2.29468 R3 2.87204 0.00040 0.00216 -0.00020 0.00196 2.87400 R4 2.69111 0.00013 0.00160 -0.00038 0.00122 2.69233 R5 1.90544 0.00022 0.00006 0.00030 0.00036 1.90580 R6 2.66121 0.00006 0.00097 -0.00012 0.00086 2.66207 R7 2.65309 0.00001 -0.00039 0.00006 -0.00032 2.65277 R8 2.64853 -0.00007 -0.00025 0.00003 -0.00022 2.64831 R9 2.85127 -0.00004 -0.00028 0.00000 -0.00027 2.85099 R10 2.61885 0.00016 0.00038 -0.00000 0.00038 2.61922 R11 2.04880 0.00003 -0.00006 0.00003 -0.00003 2.04877 R12 2.62511 0.00023 -0.00024 0.00012 -0.00012 2.62498 R13 2.04654 -0.00000 0.00003 -0.00001 0.00002 2.04656 R14 2.61278 0.00011 0.00037 -0.00003 0.00033 2.61311 R15 2.04695 -0.00002 -0.00007 0.00002 -0.00005 2.04690 R16 2.05153 -0.00006 -0.00012 -0.00000 -0.00012 2.05141 R17 2.06270 -0.00020 -0.00064 0.00003 -0.00061 2.06209 R18 2.05922 -0.00029 -0.00199 0.00023 -0.00176 2.05746 R19 2.05622 0.00091 0.00340 -0.00013 0.00328 2.05950 R20 2.06635 -0.00009 -0.00224 0.00036 -0.00188 2.06447 R21 2.05738 -0.00012 0.00181 -0.00047 0.00135 2.05873 R22 2.06256 0.00005 -0.00038 0.00035 -0.00004 2.06253 A1 2.18102 -0.00002 0.00188 -0.00022 0.00173 2.18275 A2 1.98677 -0.00043 0.00169 -0.00235 -0.00059 1.98617 A3 2.11500 0.00044 -0.00429 0.00258 -0.00165 2.11336 A4 2.34836 -0.00049 0.00143 -0.00033 0.00110 2.34946 A5 1.97200 0.00062 -0.00112 -0.00016 -0.00128 1.97072 A6 1.94696 0.00031 -0.00102 0.00020 -0.00082 1.94614 A7 2.22291 -0.00103 -0.00037 -0.00064 -0.00102 2.22189 A8 1.97587 0.00093 -0.00017 0.00058 0.00041 1.97628 A9 2.08371 0.00016 0.00026 0.00004 0.00031 2.08402 A10 2.04033 0.00006 -0.00026 0.00010 -0.00016 2.04017 A11 2.19307 -0.00054 -0.00137 -0.00019 -0.00156 2.19151 A12 2.04656 0.00048 0.00119 -0.00002 0.00117 2.04773 A13 2.15591 -0.00018 -0.00008 -0.00011 -0.00018 2.15573 A14 2.04952 0.00020 0.00071 0.00003 0.00074 2.05025 A15 2.07745 -0.00002 -0.00057 0.00007 -0.00050 2.07695 A16 2.07452 0.00014 0.00054 0.00001 0.00055 2.07507 A17 2.10029 -0.00017 -0.00084 0.00003 -0.00081 2.09948 A18 2.10818 0.00003 0.00035 -0.00004 0.00031 2.10849 A19 2.07952 -0.00005 -0.00037 0.00006 -0.00030 2.07922 A20 2.11054 0.00010 0.00056 -0.00002 0.00053 2.11108 A21 2.09301 -0.00005 -0.00020 -0.00003 -0.00023 2.09278 A22 2.13150 -0.00015 0.00014 -0.00010 0.00005 2.13155 A23 2.07136 0.00002 -0.00035 -0.00000 -0.00035 2.07101 A24 2.08016 0.00012 0.00021 0.00010 0.00031 2.08046 A25 1.90477 0.00021 0.00163 0.00002 0.00167 1.90644 A26 1.96088 -0.00010 0.00193 -0.00040 0.00154 1.96242 A27 1.95645 -0.00051 -0.00641 0.00049 -0.00592 1.95053 A28 1.89600 0.00034 0.00573 -0.00026 0.00549 1.90150 A29 1.88873 -0.00016 -0.00317 -0.00013 -0.00328 1.88545 A30 1.85460 0.00024 0.00030 0.00026 0.00056 1.85516 A31 1.89166 0.00044 -0.00215 0.00316 0.00102 1.89268 A32 1.89597 -0.00000 -0.00076 0.00007 -0.00069 1.89528 A33 1.99278 -0.00073 0.00294 -0.00460 -0.00165 1.99113 A34 1.88034 0.00015 -0.00233 0.00279 0.00047 1.88081 A35 1.88802 0.00004 0.00490 -0.00109 0.00382 1.89184 A36 1.91193 0.00015 -0.00292 0.00012 -0.00282 1.90912 D1 0.32326 -0.00151 -0.00540 0.00376 -0.00167 0.32158 D2 -3.03048 0.00142 -0.01014 0.00180 -0.00838 -3.03886 D3 -2.84840 -0.00164 -0.02156 0.00445 -0.01707 -2.86547 D4 0.08104 0.00129 -0.02630 0.00249 -0.02377 0.05727 D5 1.72488 -0.00013 0.20197 -0.05042 0.15158 1.87646 D6 -2.51984 0.00029 0.19766 -0.04536 0.15232 -2.36752 D7 -0.38054 -0.00002 0.19533 -0.04831 0.14705 -0.23350 D8 -1.44551 -0.00027 0.18677 -0.04981 0.13693 -1.30858 D9 0.59295 0.00015 0.18246 -0.04475 0.13767 0.73063 D10 2.73225 -0.00016 0.18012 -0.04770 0.13240 2.86464 D11 0.15708 0.00530 0.00000 0.00000 0.00000 0.15708 D12 -2.94381 0.00382 0.00719 0.00074 0.00793 -2.93588 D13 -2.77456 0.00237 0.00471 0.00198 0.00668 -2.76788 D14 0.40773 0.00089 0.01190 0.00271 0.01461 0.42234 D15 -3.06198 -0.00097 -0.00151 0.00080 -0.00071 -3.06269 D16 0.16860 -0.00095 0.00421 0.00231 0.00652 0.17511 D17 0.03668 0.00060 -0.00911 0.00004 -0.00907 0.02761 D18 -3.01593 0.00063 -0.00339 0.00154 -0.00185 -3.01778 D19 3.08616 0.00069 0.00219 -0.00102 0.00117 3.08733 D20 -0.03544 0.00084 0.00177 -0.00079 0.00098 -0.03446 D21 -0.01831 -0.00062 0.00877 -0.00033 0.00844 -0.00987 D22 -3.13991 -0.00047 0.00835 -0.00010 0.00825 -3.13166 D23 -0.02020 -0.00028 0.00352 0.00011 0.00363 -0.01657 D24 -3.13454 -0.00017 0.00083 0.00045 0.00128 -3.13326 D25 3.04007 -0.00035 -0.00184 -0.00128 -0.00312 3.03695 D26 -0.07427 -0.00025 -0.00453 -0.00093 -0.00547 -0.07973 D27 2.81455 -0.00015 0.04174 -0.00685 0.03489 2.84943 D28 -1.36461 0.00036 0.05140 -0.00742 0.04397 -1.32065 D29 0.72249 0.00024 0.04863 -0.00702 0.04161 0.76410 D30 -0.23778 -0.00010 0.04755 -0.00535 0.04220 -0.19558 D31 1.86625 0.00041 0.05721 -0.00592 0.05128 1.91753 D32 -2.32984 0.00028 0.05444 -0.00552 0.04892 -2.28092 D33 -0.01628 -0.00006 0.00291 0.00003 0.00294 -0.01333 D34 -3.13741 0.00008 0.00046 -0.00004 0.00042 -3.13699 D35 3.09765 -0.00016 0.00565 -0.00032 0.00534 3.10299 D36 -0.02348 -0.00002 0.00321 -0.00039 0.00281 -0.02067 D37 0.03561 0.00006 -0.00360 -0.00032 -0.00392 0.03169 D38 -3.12198 0.00017 -0.00433 0.00030 -0.00403 -3.12601 D39 -3.12654 -0.00007 -0.00115 -0.00024 -0.00139 -3.12793 D40 -0.00094 0.00003 -0.00188 0.00038 -0.00150 -0.00245 D41 -0.01894 0.00028 -0.00219 0.00047 -0.00171 -0.02065 D42 3.10256 0.00013 -0.00177 0.00024 -0.00153 3.10103 D43 3.13849 0.00018 -0.00147 -0.00014 -0.00161 3.13688 D44 -0.02320 0.00002 -0.00106 -0.00037 -0.00143 -0.02462 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.241940 0.001800 NO RMS Displacement 0.050708 0.001200 NO Predicted change in Energy=-8.284242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223505 -0.321272 -0.042349 2 7 0 0.017776 -0.093567 1.296870 3 6 0 1.189182 -0.023598 2.104792 4 6 0 2.528328 -0.012530 1.667742 5 6 0 3.518824 -0.036443 2.658869 6 6 0 3.242302 -0.050533 4.016966 7 6 0 1.917047 -0.024442 4.432378 8 6 0 0.913348 -0.023522 3.481212 9 1 0 -0.122776 -0.041577 3.804572 10 1 0 1.663214 -0.019922 5.485381 11 1 0 4.049633 -0.064627 4.738696 12 1 0 4.552766 -0.020164 2.333132 13 6 0 2.983315 0.140457 0.237463 14 1 0 4.040739 0.409532 0.223505 15 1 0 2.842457 -0.769795 -0.343053 16 1 0 2.429357 0.922676 -0.281204 17 8 0 0.560692 -0.833324 -0.815226 18 6 0 -1.621713 0.075542 -0.490182 19 1 0 -1.546546 0.981879 -1.095483 20 1 0 -2.020911 -0.715376 -1.124176 21 1 0 -2.315020 0.266268 0.330914 22 1 0 -0.791421 0.254339 1.788034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379701 0.000000 3 C 2.587375 1.424719 0.000000 4 C 3.254584 2.539091 1.408704 0.000000 5 C 4.624147 3.757079 2.394661 1.401423 0.000000 6 C 5.344451 4.218808 2.805786 2.455617 1.386034 7 C 4.969231 3.666527 2.438738 2.831434 2.389805 8 C 3.714374 2.361844 1.403786 2.428364 2.732201 9 H 3.858391 2.512176 2.147279 3.405178 3.817579 10 H 5.848617 4.500724 3.413664 3.914440 3.381232 11 H 6.417473 5.301214 3.888613 3.427512 2.146679 12 H 5.342877 4.652458 3.371327 2.130997 1.084161 13 C 3.251951 3.157774 2.594754 1.508681 2.486217 14 H 4.334574 4.193978 3.443577 2.133388 2.530274 15 H 3.113152 3.335484 3.046650 2.171503 3.163355 16 H 2.939750 3.055943 2.850692 2.163977 3.278853 17 O 1.214290 2.302813 3.094699 3.272679 4.631944 18 C 1.520856 2.431065 3.826859 4.678380 6.029444 19 H 2.134885 3.054020 4.328620 5.022834 6.386714 20 H 2.134558 3.225578 4.605376 5.383714 6.742481 21 H 2.204306 2.550391 3.938287 5.032183 6.288462 22 H 2.001040 1.008504 2.024937 3.332630 4.406940 6 7 8 9 10 6 C 0.000000 7 C 1.389082 0.000000 8 C 2.389935 1.382798 0.000000 9 H 3.371786 2.134317 1.085560 0.000000 10 H 2.156547 1.083174 2.139861 2.452620 0.000000 11 H 1.082994 2.154848 3.379236 4.275759 2.500906 12 H 2.133902 3.369550 3.816210 4.901661 4.276235 13 C 3.793178 4.331447 3.851436 4.733414 5.413782 14 H 3.903781 4.734238 4.536603 5.510208 5.790025 15 H 4.437001 4.921044 4.347803 5.150311 5.993627 16 H 4.481326 4.835013 4.165254 4.912914 5.893128 17 O 5.581565 5.480085 4.386288 4.736721 6.447854 18 C 6.632414 6.063367 4.712570 4.550324 6.819620 19 H 7.080683 6.600485 5.292263 5.204337 7.390124 20 H 7.387474 6.845451 5.504375 5.324424 7.598861 21 H 6.676165 5.900586 4.520036 4.119103 6.517422 22 H 4.618658 3.795533 2.418738 2.145013 4.446440 11 12 13 14 15 11 H 0.000000 12 H 2.458019 0.000000 13 C 4.630355 2.623129 0.000000 14 H 4.540027 2.212992 1.091211 0.000000 15 H 5.270551 3.263291 1.088760 1.774171 0.000000 16 H 5.366512 3.497508 1.089840 1.764823 1.743255 17 O 6.603760 5.148790 2.815228 3.838539 2.330973 18 C 7.715243 6.790026 4.662614 5.717015 4.545884 19 H 8.151689 7.068317 4.796288 5.769322 4.785172 20 H 8.464529 7.459861 5.256310 6.310727 4.925999 21 H 7.748990 7.159428 5.300653 6.358281 5.303511 22 H 5.678375 5.378923 4.082386 5.081496 4.335372 16 17 18 19 20 16 H 0.000000 17 O 2.619279 0.000000 18 C 4.143968 2.386333 0.000000 19 H 4.058862 2.795346 1.092468 0.000000 20 H 4.816503 2.602698 1.089430 1.762532 0.000000 21 H 4.828527 3.285188 1.091444 1.771231 1.779722 22 H 3.886107 3.128607 2.431383 3.068257 3.306503 21 22 21 H 0.000000 22 H 2.108245 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3134871 0.7376093 0.5751119 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.7084716131 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.10D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.83D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.004128 0.010906 -0.002714 Rot= 0.999997 -0.002012 0.000372 -0.000902 Ang= -0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717505855 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208883 -0.006864360 0.001653098 2 7 0.000587484 0.014283039 -0.002353458 3 6 -0.000189959 -0.013098235 0.001372406 4 6 0.000003310 0.005582787 -0.000306317 5 6 0.000037377 0.000116762 -0.000083553 6 6 -0.000047369 0.000045356 0.000003455 7 6 0.000012108 -0.000041366 0.000076085 8 6 0.000026219 -0.000174492 0.000029756 9 1 0.000017750 -0.000045360 -0.000026488 10 1 -0.000022213 0.000000750 -0.000017001 11 1 0.000025833 0.000024141 -0.000030731 12 1 0.000019708 -0.000048849 0.000041999 13 6 0.000343327 -0.000706231 -0.000036322 14 1 -0.000118916 0.000098689 -0.000011908 15 1 -0.000192396 0.000128739 0.000058582 16 1 -0.000149818 0.000376737 -0.000031659 17 8 -0.000029102 0.000180474 0.000032639 18 6 -0.000247852 -0.000167620 -0.000077650 19 1 -0.000042707 0.000047547 0.000012049 20 1 0.000091592 0.000189340 -0.000076232 21 1 -0.000041517 0.000020152 -0.000162811 22 1 0.000126024 0.000051998 -0.000065940 ------------------------------------------------------------------- Cartesian Forces: Max 0.014283039 RMS 0.002656343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005438341 RMS 0.000815180 Search for a local minimum. Step number 12 out of a maximum of 112 on scan point 2 out of 41 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 6 7 8 9 10 11 12 DE= -1.81D-05 DEPred=-8.28D-06 R= 2.18D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 1.3523D+00 1.1085D+00 Trust test= 2.18D+00 RLast= 3.70D-01 DXMaxT set to 1.11D+00 ITU= 1 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00015 0.00360 0.00649 0.01791 0.02047 Eigenvalues --- 0.02098 0.02167 0.02188 0.02205 0.02229 Eigenvalues --- 0.02249 0.02304 0.03194 0.04349 0.06658 Eigenvalues --- 0.06933 0.07098 0.08124 0.15159 0.15476 Eigenvalues --- 0.15836 0.15953 0.15983 0.16032 0.16108 Eigenvalues --- 0.16188 0.16219 0.16500 0.17251 0.18425 Eigenvalues --- 0.22000 0.22819 0.23868 0.24962 0.27467 Eigenvalues --- 0.28842 0.31586 0.32275 0.33300 0.34403 Eigenvalues --- 0.34568 0.34667 0.34772 0.35208 0.35520 Eigenvalues --- 0.35619 0.35748 0.36322 0.36542 0.40383 Eigenvalues --- 0.43186 0.46205 0.46693 0.47151 0.47372 Eigenvalues --- 0.49662 0.51090 0.95028 1.045601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.21191038D-04. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.52812 0.93099 -2.00000 1.00711 0.53379 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04024773 RMS(Int)= 0.00208854 Iteration 2 RMS(Cart)= 0.00219226 RMS(Int)= 0.00001413 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00001357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001357 Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60726 -0.00017 -0.00036 -0.00004 -0.00040 2.60686 R2 2.29468 -0.00012 0.00002 -0.00024 -0.00023 2.29445 R3 2.87400 0.00033 0.00035 0.00135 0.00170 2.87570 R4 2.69233 0.00002 0.00034 -0.00004 0.00030 2.69263 R5 1.90580 -0.00012 -0.00008 0.00062 0.00054 1.90634 R6 2.66207 -0.00002 0.00019 0.00043 0.00063 2.66270 R7 2.65277 -0.00005 -0.00007 -0.00010 -0.00016 2.65261 R8 2.64831 -0.00003 -0.00003 -0.00012 -0.00015 2.64816 R9 2.85099 -0.00003 -0.00002 -0.00008 -0.00010 2.85090 R10 2.61922 0.00008 0.00005 0.00008 0.00013 2.61936 R11 2.04877 0.00001 -0.00001 0.00007 0.00005 2.04882 R12 2.62498 0.00012 -0.00005 0.00032 0.00026 2.62525 R13 2.04656 -0.00000 0.00001 0.00001 0.00002 2.04658 R14 2.61311 0.00004 0.00005 0.00012 0.00017 2.61328 R15 2.04690 -0.00001 -0.00002 -0.00004 -0.00006 2.04684 R16 2.05141 -0.00002 -0.00002 -0.00013 -0.00015 2.05126 R17 2.06209 -0.00009 -0.00011 -0.00038 -0.00049 2.06160 R18 2.05746 -0.00011 -0.00034 -0.00073 -0.00107 2.05639 R19 2.05950 0.00036 0.00053 0.00201 0.00254 2.06204 R20 2.06447 0.00003 -0.00026 0.00086 0.00060 2.06507 R21 2.05873 -0.00013 0.00023 -0.00195 -0.00172 2.05701 R22 2.06253 -0.00009 -0.00016 0.00083 0.00067 2.06320 A1 2.18275 -0.00027 0.00023 -0.00112 -0.00084 2.18190 A2 1.98617 0.00057 0.00094 -0.00454 -0.00354 1.98263 A3 2.11336 -0.00029 -0.00136 0.00577 0.00445 2.11781 A4 2.34946 -0.00038 0.00012 -0.00235 -0.00224 2.34722 A5 1.97072 0.00071 -0.00003 -0.00007 -0.00011 1.97061 A6 1.94614 0.00012 -0.00007 0.00040 0.00032 1.94646 A7 2.22189 -0.00051 0.00007 -0.00264 -0.00260 2.21928 A8 1.97628 0.00044 -0.00014 0.00199 0.00182 1.97810 A9 2.08402 0.00015 0.00001 0.00020 0.00020 2.08422 A10 2.04017 0.00000 -0.00005 0.00041 0.00036 2.04053 A11 2.19151 -0.00030 -0.00012 -0.00191 -0.00204 2.18946 A12 2.04773 0.00030 0.00013 0.00088 0.00099 2.04872 A13 2.15573 -0.00011 -0.00001 -0.00069 -0.00069 2.15504 A14 2.05025 0.00010 0.00013 0.00089 0.00102 2.05127 A15 2.07695 -0.00000 -0.00011 -0.00019 -0.00030 2.07664 A16 2.07507 0.00007 0.00009 0.00052 0.00061 2.07568 A17 2.09948 -0.00008 -0.00014 -0.00066 -0.00080 2.09867 A18 2.10849 0.00000 0.00006 0.00015 0.00022 2.10871 A19 2.07922 -0.00001 -0.00007 0.00002 -0.00006 2.07916 A20 2.11108 0.00004 0.00010 0.00023 0.00032 2.11140 A21 2.09278 -0.00002 -0.00003 -0.00025 -0.00028 2.09250 A22 2.13155 -0.00012 0.00005 -0.00035 -0.00029 2.13125 A23 2.07101 0.00003 -0.00007 -0.00038 -0.00046 2.07055 A24 2.08046 0.00008 0.00002 0.00072 0.00074 2.08121 A25 1.90644 0.00008 0.00020 0.00111 0.00131 1.90775 A26 1.96242 -0.00002 0.00035 0.00050 0.00085 1.96327 A27 1.95053 -0.00023 -0.00104 -0.00339 -0.00442 1.94610 A28 1.90150 0.00013 0.00091 0.00343 0.00435 1.90585 A29 1.88545 -0.00004 -0.00048 -0.00271 -0.00318 1.88227 A30 1.85516 0.00007 0.00002 0.00105 0.00107 1.85623 A31 1.89268 -0.00002 -0.00128 0.00909 0.00780 1.90049 A32 1.89528 0.00001 -0.00009 0.00042 0.00031 1.89559 A33 1.99113 0.00022 0.00183 -0.01244 -0.01061 1.98052 A34 1.88081 -0.00009 -0.00115 0.00767 0.00650 1.88731 A35 1.89184 -0.00011 0.00064 -0.00398 -0.00333 1.88851 A36 1.90912 -0.00003 -0.00016 0.00043 0.00025 1.90936 D1 0.32158 -0.00160 -0.00207 0.01432 0.01223 0.33381 D2 -3.03886 0.00136 -0.00185 0.00152 -0.00036 -3.03922 D3 -2.86547 -0.00143 -0.00327 0.01716 0.01391 -2.85156 D4 0.05727 0.00153 -0.00305 0.00436 0.00133 0.05860 D5 1.87646 -0.00012 0.03051 -0.16808 -0.13757 1.73889 D6 -2.36752 -0.00023 0.02843 -0.15379 -0.12535 -2.49287 D7 -0.23350 -0.00011 0.02940 -0.16138 -0.13195 -0.36545 D8 -1.30858 0.00005 0.02948 -0.16555 -0.13610 -1.44468 D9 0.73063 -0.00007 0.02740 -0.15126 -0.12388 0.60675 D10 2.86464 0.00006 0.02837 -0.15885 -0.13048 2.73417 D11 0.15708 0.00544 0.00000 0.00000 -0.00000 0.15708 D12 -2.93588 0.00368 0.00157 0.01100 0.01256 -2.92333 D13 -2.76788 0.00245 -0.00022 0.01271 0.01249 -2.75539 D14 0.42234 0.00070 0.00135 0.02370 0.02505 0.44739 D15 -3.06269 -0.00110 0.00008 0.00620 0.00627 -3.05642 D16 0.17511 -0.00114 0.00064 0.01399 0.01462 0.18973 D17 0.02761 0.00076 -0.00158 -0.00535 -0.00693 0.02068 D18 -3.01778 0.00072 -0.00102 0.00244 0.00142 -3.01636 D19 3.08733 0.00081 0.00022 -0.00421 -0.00401 3.08331 D20 -0.03446 0.00095 0.00008 -0.00377 -0.00370 -0.03816 D21 -0.00987 -0.00078 0.00165 0.00592 0.00757 -0.00230 D22 -3.13166 -0.00063 0.00151 0.00636 0.00788 -3.12378 D23 -0.01657 -0.00032 0.00057 0.00171 0.00228 -0.01430 D24 -3.13326 -0.00020 0.00007 0.00108 0.00115 -3.13210 D25 3.03695 -0.00032 0.00003 -0.00558 -0.00555 3.03139 D26 -0.07973 -0.00020 -0.00046 -0.00621 -0.00668 -0.08641 D27 2.84943 -0.00004 0.00688 0.00128 0.00816 2.85760 D28 -1.32065 0.00018 0.00843 0.00672 0.01515 -1.30549 D29 0.76410 0.00010 0.00798 0.00604 0.01403 0.77812 D30 -0.19558 -0.00006 0.00746 0.00912 0.01658 -0.17900 D31 1.91753 0.00015 0.00901 0.01456 0.02357 1.94110 D32 -2.28092 0.00008 0.00856 0.01389 0.02244 -2.25847 D33 -0.01333 -0.00014 0.00047 0.00169 0.00216 -0.01117 D34 -3.13699 0.00007 0.00010 0.00067 0.00077 -3.13622 D35 3.10299 -0.00026 0.00097 0.00235 0.00332 3.10631 D36 -0.02067 -0.00005 0.00060 0.00132 0.00192 -0.01875 D37 0.03169 0.00015 -0.00047 -0.00135 -0.00182 0.02987 D38 -3.12601 0.00024 -0.00079 -0.00205 -0.00284 -3.12886 D39 -3.12793 -0.00006 -0.00010 -0.00033 -0.00043 -3.12836 D40 -0.00245 0.00004 -0.00042 -0.00103 -0.00145 -0.00390 D41 -0.02065 0.00030 -0.00058 -0.00243 -0.00301 -0.02367 D42 3.10103 0.00016 -0.00045 -0.00289 -0.00334 3.09769 D43 3.13688 0.00021 -0.00027 -0.00174 -0.00201 3.13487 D44 -0.02462 0.00007 -0.00013 -0.00220 -0.00233 -0.02696 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.203423 0.001800 NO RMS Displacement 0.040259 0.001200 NO Predicted change in Energy=-5.307432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222354 -0.340374 -0.037436 2 7 0 0.015632 -0.095069 1.299045 3 6 0 1.186832 -0.017675 2.106871 4 6 0 2.525479 -0.016730 1.667080 5 6 0 3.518075 -0.038149 2.656049 6 6 0 3.243633 -0.043144 4.014704 7 6 0 1.919183 -0.012605 4.432838 8 6 0 0.913456 -0.014232 3.483688 9 1 0 -0.122155 -0.031979 3.808435 10 1 0 1.667245 -0.003633 5.486235 11 1 0 4.052640 -0.055002 4.734607 12 1 0 4.551687 -0.028505 2.328917 13 6 0 2.975855 0.133474 0.235101 14 1 0 4.036881 0.386487 0.215359 15 1 0 2.812435 -0.769678 -0.349514 16 1 0 2.432309 0.931285 -0.273559 17 8 0 0.558715 -0.875836 -0.797320 18 6 0 -1.613644 0.073445 -0.494393 19 1 0 -1.548128 1.043204 -0.993850 20 1 0 -1.973192 -0.656461 -1.217471 21 1 0 -2.332469 0.158621 0.322956 22 1 0 -0.791026 0.272559 1.780513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379490 0.000000 3 C 2.586115 1.424879 0.000000 4 C 3.249724 2.537896 1.409039 0.000000 5 C 4.619200 3.756568 2.395143 1.401344 0.000000 6 C 5.340529 4.218706 2.805513 2.455153 1.386104 7 C 4.967591 3.667555 2.438542 2.831435 2.390415 8 C 3.714128 2.363321 1.403699 2.428721 2.733056 9 H 3.859517 2.513962 2.146852 3.405231 3.818286 10 H 5.847643 4.502083 3.413371 3.914420 3.381821 11 H 6.413222 5.301144 3.888348 3.426866 2.146264 12 H 5.337449 4.651974 3.372191 2.131592 1.084188 13 C 3.244587 3.153906 2.593640 1.508630 2.486855 14 H 4.328200 4.192459 3.444407 2.134107 2.531096 15 H 3.080851 3.315864 3.040052 2.171619 3.172771 16 H 2.952983 3.060525 2.849243 2.161827 3.271284 17 O 1.214171 2.302017 3.092781 3.267950 4.624423 18 C 1.521757 2.428860 3.823290 4.670379 6.022647 19 H 2.141656 2.999730 4.268482 4.979787 6.336994 20 H 2.134906 3.256291 4.630879 5.382186 6.748368 21 H 2.198059 2.555521 3.949546 5.043518 6.301659 22 H 2.001003 1.008791 2.025504 3.331030 4.408112 6 7 8 9 10 6 C 0.000000 7 C 1.389221 0.000000 8 C 2.390092 1.382886 0.000000 9 H 3.372121 2.134787 1.085480 0.000000 10 H 2.156841 1.083143 2.139745 2.453115 0.000000 11 H 1.083003 2.155111 3.379488 4.276359 2.501538 12 H 2.133799 3.369987 3.817123 4.902427 4.276597 13 C 3.793191 4.331153 3.850795 4.732204 5.413471 14 H 3.904977 4.736142 4.538538 5.512068 5.792193 15 H 4.445242 4.923611 4.343991 5.142428 5.996187 16 H 4.471796 4.827463 4.161469 4.910789 5.885119 17 O 5.572946 5.472713 4.381236 4.731665 6.439926 18 C 6.628626 6.063487 4.713709 4.555215 6.821884 19 H 7.016176 6.525788 5.217845 5.123608 7.309309 20 H 7.413977 6.891380 5.553925 5.392220 7.656281 21 H 6.690487 5.915825 4.533887 4.131631 6.533260 22 H 4.622742 3.802811 2.426584 2.156988 4.455531 11 12 13 14 15 11 H 0.000000 12 H 2.457050 0.000000 13 C 4.630394 2.625557 0.000000 14 H 4.540789 2.214581 1.090954 0.000000 15 H 5.281776 3.278464 1.088192 1.776250 0.000000 16 H 5.355368 3.490822 1.091183 1.763660 1.744574 17 O 6.594202 5.141513 2.815522 3.836224 2.300230 18 C 7.711402 6.781798 4.647501 5.703523 4.507996 19 H 8.086401 7.028306 4.775389 5.752024 4.766153 20 H 8.491151 7.452868 5.217952 6.265917 4.865017 21 H 7.763886 7.172900 5.309110 6.374332 5.271052 22 H 5.682875 5.379216 4.073945 5.076551 4.313723 16 17 18 19 20 16 H 0.000000 17 O 2.655253 0.000000 18 C 4.141787 2.389988 0.000000 19 H 4.046631 2.856593 1.092786 0.000000 20 H 4.777065 2.575888 1.088521 1.766224 0.000000 21 H 4.863738 3.268648 1.091798 1.769649 1.779425 22 H 3.878533 3.128231 2.427251 2.977278 3.353878 21 22 21 H 0.000000 22 H 2.124500 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3135878 0.7381845 0.5764429 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.8536583810 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.12D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.18D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.001332 -0.020798 0.002700 Rot= 0.999996 0.002798 -0.000143 0.000644 Ang= 0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717553266 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000795672 -0.006680396 0.001289848 2 7 0.000752004 0.014947675 -0.001994290 3 6 0.000138677 -0.014551022 0.001347193 4 6 -0.000013016 0.006320210 -0.000318209 5 6 -0.000060729 0.000028214 0.000034876 6 6 -0.000042906 -0.000046127 0.000041154 7 6 0.000051446 0.000049456 -0.000033704 8 6 -0.000056863 0.000124325 -0.000118019 9 1 -0.000008688 0.000023089 0.000018750 10 1 0.000019997 -0.000005414 0.000012513 11 1 -0.000014610 -0.000009617 0.000023279 12 1 -0.000028798 0.000019762 -0.000019089 13 6 -0.000169443 0.000074169 0.000026922 14 1 0.000041335 -0.000097253 0.000011167 15 1 0.000009674 0.000022786 -0.000077796 16 1 -0.000001955 -0.000131167 0.000015958 17 8 -0.000065831 0.000095332 -0.000140854 18 6 0.000069986 -0.000393221 0.000546654 19 1 0.000139080 0.000005022 -0.000122132 20 1 0.000073854 0.000193980 -0.000229881 21 1 -0.000175426 0.000078693 -0.000271962 22 1 0.000137885 -0.000068498 -0.000042379 ------------------------------------------------------------------- Cartesian Forces: Max 0.014947675 RMS 0.002832163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005713041 RMS 0.000851749 Search for a local minimum. Step number 13 out of a maximum of 112 on scan point 2 out of 41 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 10 11 12 13 DE= -4.74D-05 DEPred=-5.31D-05 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 1.8643D+00 9.8135D-01 Trust test= 8.93D-01 RLast= 3.27D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00019 0.00342 0.00628 0.01836 0.02064 Eigenvalues --- 0.02108 0.02169 0.02192 0.02209 0.02231 Eigenvalues --- 0.02250 0.02305 0.03543 0.04384 0.06731 Eigenvalues --- 0.06974 0.07185 0.08224 0.15173 0.15482 Eigenvalues --- 0.15911 0.15954 0.15981 0.16026 0.16105 Eigenvalues --- 0.16207 0.16212 0.16495 0.17520 0.18479 Eigenvalues --- 0.22005 0.22840 0.23862 0.24926 0.27470 Eigenvalues --- 0.29768 0.31615 0.32281 0.33429 0.34388 Eigenvalues --- 0.34570 0.34683 0.34775 0.35224 0.35519 Eigenvalues --- 0.35619 0.35773 0.36324 0.36581 0.40368 Eigenvalues --- 0.43176 0.46199 0.46751 0.47165 0.47371 Eigenvalues --- 0.49671 0.51711 0.94991 1.036671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.78476208D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.96772 -1.66535 0.69763 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06373857 RMS(Int)= 0.00907590 Iteration 2 RMS(Cart)= 0.01181367 RMS(Int)= 0.00019429 Iteration 3 RMS(Cart)= 0.00021844 RMS(Int)= 0.00000939 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000939 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60686 0.00028 0.00106 0.00008 0.00114 2.60800 R2 2.29445 0.00000 -0.00040 0.00013 -0.00026 2.29419 R3 2.87570 -0.00011 0.00028 -0.00160 -0.00132 2.87438 R4 2.69263 -0.00001 -0.00056 -0.00006 -0.00061 2.69202 R5 1.90634 -0.00016 0.00028 0.00019 0.00046 1.90680 R6 2.66270 -0.00013 0.00002 -0.00033 -0.00031 2.66238 R7 2.65261 -0.00010 0.00007 -0.00006 0.00001 2.65262 R8 2.64816 -0.00002 0.00001 -0.00007 -0.00006 2.64810 R9 2.85090 -0.00003 0.00010 -0.00009 0.00001 2.85091 R10 2.61936 0.00006 -0.00013 0.00018 0.00004 2.61940 R11 2.04882 -0.00002 0.00007 -0.00006 0.00001 2.04883 R12 2.62525 -0.00005 0.00034 -0.00021 0.00013 2.62538 R13 2.04658 0.00000 0.00000 0.00001 0.00001 2.04659 R14 2.61328 0.00001 -0.00007 0.00004 -0.00003 2.61325 R15 2.04684 0.00001 -0.00002 0.00006 0.00004 2.04688 R16 2.05126 0.00001 -0.00006 0.00007 0.00000 2.05126 R17 2.06160 0.00002 -0.00005 0.00013 0.00008 2.06169 R18 2.05639 0.00002 0.00019 0.00025 0.00044 2.05683 R19 2.06204 -0.00010 0.00017 -0.00056 -0.00039 2.06165 R20 2.06507 0.00007 0.00189 0.00018 0.00207 2.06714 R21 2.05701 -0.00000 -0.00260 0.00027 -0.00233 2.05468 R22 2.06320 -0.00008 0.00067 0.00007 0.00074 2.06394 A1 2.18190 -0.00014 -0.00202 0.00076 -0.00127 2.18064 A2 1.98263 0.00064 -0.00302 -0.00057 -0.00358 1.97905 A3 2.11781 -0.00050 0.00545 -0.00019 0.00526 2.12307 A4 2.34722 -0.00002 -0.00293 0.00032 -0.00262 2.34459 A5 1.97061 0.00059 0.00078 -0.00058 0.00019 1.97080 A6 1.94646 -0.00007 0.00088 0.00016 0.00103 1.94748 A7 2.21928 0.00007 -0.00181 0.00074 -0.00106 2.21822 A8 1.97810 -0.00011 0.00148 -0.00046 0.00102 1.97912 A9 2.08422 0.00015 -0.00002 0.00008 0.00007 2.08429 A10 2.04053 -0.00009 0.00046 -0.00020 0.00027 2.04080 A11 2.18946 -0.00007 -0.00089 -0.00003 -0.00091 2.18855 A12 2.04872 0.00016 0.00015 0.00049 0.00064 2.04936 A13 2.15504 0.00001 -0.00054 0.00026 -0.00028 2.15475 A14 2.05127 -0.00003 0.00047 -0.00044 0.00003 2.05130 A15 2.07664 0.00002 0.00006 0.00018 0.00023 2.07688 A16 2.07568 -0.00001 0.00021 -0.00020 0.00001 2.07569 A17 2.09867 0.00003 -0.00021 0.00037 0.00016 2.09884 A18 2.10871 -0.00002 -0.00000 -0.00017 -0.00018 2.10853 A19 2.07916 -0.00000 0.00016 -0.00002 0.00014 2.07930 A20 2.11140 -0.00002 -0.00006 -0.00014 -0.00020 2.11120 A21 2.09250 0.00002 -0.00011 0.00018 0.00007 2.09257 A22 2.13125 -0.00007 -0.00032 0.00008 -0.00023 2.13102 A23 2.07055 0.00005 -0.00019 0.00023 0.00003 2.07058 A24 2.08121 0.00002 0.00051 -0.00030 0.00020 2.08141 A25 1.90775 -0.00003 0.00010 -0.00022 -0.00010 1.90764 A26 1.96327 0.00009 -0.00025 -0.00005 -0.00029 1.96298 A27 1.94610 0.00001 -0.00015 0.00101 0.00086 1.94697 A28 1.90585 -0.00006 0.00038 -0.00119 -0.00080 1.90505 A29 1.88227 0.00007 -0.00079 0.00102 0.00024 1.88251 A30 1.85623 -0.00008 0.00064 -0.00056 0.00008 1.85632 A31 1.90049 -0.00034 0.00684 -0.00161 0.00521 1.90569 A32 1.89559 0.00000 0.00078 -0.00035 0.00040 1.89599 A33 1.98052 0.00059 -0.00911 0.00132 -0.00780 1.97272 A34 1.88731 -0.00014 0.00596 -0.00075 0.00516 1.89247 A35 1.88851 -0.00006 -0.00588 0.00082 -0.00506 1.88345 A36 1.90936 -0.00009 0.00220 0.00048 0.00267 1.91203 D1 0.33381 -0.00156 0.01300 0.00246 0.01548 0.34929 D2 -3.03922 0.00147 0.00550 0.00190 0.00742 -3.03180 D3 -2.85156 -0.00138 0.02537 0.00251 0.02786 -2.82369 D4 0.05860 0.00166 0.01787 0.00196 0.01981 0.07841 D5 1.73889 -0.00001 -0.23887 0.00040 -0.23851 1.50038 D6 -2.49287 -0.00036 -0.22757 -0.00160 -0.22916 -2.72203 D7 -0.36545 -0.00008 -0.23028 -0.00036 -0.23065 -0.59610 D8 -1.44468 0.00018 -0.22723 0.00048 -0.22676 -1.67143 D9 0.60675 -0.00018 -0.21592 -0.00152 -0.21741 0.38934 D10 2.73417 0.00011 -0.21863 -0.00028 -0.21890 2.51527 D11 0.15708 0.00571 -0.00000 0.00000 -0.00000 0.15708 D12 -2.92333 0.00359 0.00662 -0.00714 -0.00053 -2.92385 D13 -2.75539 0.00265 0.00742 0.00063 0.00805 -2.74734 D14 0.44739 0.00052 0.01405 -0.00652 0.00752 0.45491 D15 -3.05642 -0.00130 0.00656 -0.00541 0.00115 -3.05527 D16 0.18973 -0.00139 0.00961 -0.00843 0.00118 0.19091 D17 0.02068 0.00093 -0.00038 0.00211 0.00173 0.02241 D18 -3.01636 0.00084 0.00266 -0.00091 0.00176 -3.01460 D19 3.08331 0.00098 -0.00470 0.00362 -0.00108 3.08223 D20 -0.03816 0.00112 -0.00426 0.00340 -0.00087 -0.03903 D21 -0.00230 -0.00096 0.00143 -0.00295 -0.00152 -0.00382 D22 -3.12378 -0.00082 0.00187 -0.00317 -0.00130 -3.12508 D23 -0.01430 -0.00038 -0.00033 -0.00061 -0.00093 -0.01523 D24 -3.13210 -0.00024 0.00022 -0.00046 -0.00024 -3.13234 D25 3.03139 -0.00030 -0.00320 0.00214 -0.00106 3.03034 D26 -0.08641 -0.00016 -0.00265 0.00228 -0.00036 -0.08677 D27 2.85760 0.00009 -0.01644 0.00543 -0.01100 2.84659 D28 -1.30549 0.00005 -0.01601 0.00373 -0.01228 -1.31778 D29 0.77812 0.00002 -0.01546 0.00368 -0.01177 0.76635 D30 -0.17900 0.00001 -0.01339 0.00243 -0.01095 -0.18995 D31 1.94110 -0.00003 -0.01296 0.00073 -0.01223 1.92887 D32 -2.25847 -0.00006 -0.01241 0.00068 -0.01172 -2.27019 D33 -0.01117 -0.00021 0.00004 -0.00021 -0.00016 -0.01134 D34 -3.13622 0.00006 0.00045 -0.00038 0.00007 -3.13615 D35 3.10631 -0.00035 -0.00052 -0.00036 -0.00088 3.10543 D36 -0.01875 -0.00008 -0.00010 -0.00054 -0.00064 -0.01938 D37 0.02987 0.00023 0.00097 -0.00052 0.00046 0.03033 D38 -3.12886 0.00032 0.00006 0.00079 0.00084 -3.12801 D39 -3.12836 -0.00005 0.00056 -0.00034 0.00022 -3.12813 D40 -0.00390 0.00005 -0.00036 0.00097 0.00061 -0.00329 D41 -0.02367 0.00035 -0.00172 0.00211 0.00038 -0.02328 D42 3.09769 0.00022 -0.00217 0.00234 0.00017 3.09786 D43 3.13487 0.00026 -0.00082 0.00082 0.00001 3.13488 D44 -0.02696 0.00012 -0.00126 0.00105 -0.00021 -0.02717 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.388666 0.001800 NO RMS Displacement 0.073069 0.001200 NO Predicted change in Energy=-3.543590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225736 -0.365535 -0.029993 2 7 0 0.011340 -0.105307 1.304448 3 6 0 1.183777 -0.019628 2.109064 4 6 0 2.520992 -0.024151 1.665488 5 6 0 3.516661 -0.036700 2.651472 6 6 0 3.246132 -0.027024 4.010908 7 6 0 1.922887 0.010108 4.432534 8 6 0 0.914281 -0.000307 3.486519 9 1 0 -0.120432 -0.012760 3.814371 10 1 0 1.674247 0.031297 5.486561 11 1 0 4.057083 -0.032485 4.728706 12 1 0 4.549261 -0.031383 2.321040 13 6 0 2.966047 0.111718 0.230410 14 1 0 4.024551 0.374728 0.204509 15 1 0 2.810873 -0.801264 -0.341478 16 1 0 2.413462 0.896679 -0.287970 17 8 0 0.550824 -0.923019 -0.778350 18 6 0 -1.603286 0.079710 -0.496609 19 1 0 -1.561014 1.133172 -0.788177 20 1 0 -1.881278 -0.507397 -1.368517 21 1 0 -2.369984 -0.025030 0.274159 22 1 0 -0.793597 0.274577 1.779758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380092 0.000000 3 C 2.584946 1.424555 0.000000 4 C 3.245877 2.536788 1.408873 0.000000 5 C 4.615618 3.755857 2.395172 1.401313 0.000000 6 C 5.338290 4.218404 2.805418 2.454960 1.386126 7 C 4.967075 3.667731 2.438376 2.831156 2.390500 8 C 3.714685 2.363845 1.403704 2.428630 2.733315 9 H 3.861952 2.515083 2.146877 3.405135 3.818554 10 H 5.848057 4.502665 3.413303 3.914159 3.381840 11 H 6.410825 5.300838 3.888261 3.426798 2.146386 12 H 5.332881 4.650985 3.372174 2.131590 1.084194 13 C 3.237756 3.151342 2.592890 1.508637 2.487317 14 H 4.320639 4.188814 3.442796 2.134070 2.532756 15 H 3.083485 3.321267 3.043608 2.171600 3.168666 16 H 2.936853 3.051224 2.845614 2.162288 3.275449 17 O 1.214032 2.301682 3.090939 3.265252 4.620111 18 C 1.521058 2.425913 3.816690 4.657803 6.011475 19 H 2.145677 2.895722 4.154134 4.901290 6.243602 20 H 2.133680 3.299761 4.661122 5.368305 6.746823 21 H 2.192316 2.595890 3.999516 5.085022 6.348571 22 H 2.001851 1.009037 2.026082 3.329984 4.408526 6 7 8 9 10 6 C 0.000000 7 C 1.389289 0.000000 8 C 2.390236 1.382873 0.000000 9 H 3.372325 2.134900 1.085482 0.000000 10 H 2.156797 1.083164 2.139793 2.453371 0.000000 11 H 1.083007 2.155070 3.379536 4.276450 2.501263 12 H 2.133968 3.370159 3.817380 4.902695 4.276700 13 C 3.793397 4.330860 3.850265 4.731450 5.413163 14 H 3.905895 4.735624 4.537182 5.510184 5.791540 15 H 4.442089 4.923213 4.346511 5.146393 5.995924 16 H 4.475144 4.828025 4.159195 4.906822 5.885621 17 O 5.568167 5.468692 4.378653 4.729931 6.435985 18 C 6.621628 6.060956 4.712734 4.559820 6.822235 19 H 6.891003 6.376100 5.068026 4.957004 7.145164 20 H 7.447100 6.956412 5.625271 5.496142 7.741062 21 H 6.745669 5.976793 4.594156 4.194489 6.597583 22 H 4.624759 3.806106 2.430111 2.162259 4.459801 11 12 13 14 15 11 H 0.000000 12 H 2.457457 0.000000 13 C 4.630963 2.626362 0.000000 14 H 4.542602 2.218096 1.090998 0.000000 15 H 5.277387 3.271652 1.088425 1.775971 0.000000 16 H 5.360212 3.497123 1.090978 1.763682 1.744651 17 O 6.588973 5.136996 2.814530 3.836266 2.305104 18 C 7.704303 6.767964 4.626920 5.679010 4.503885 19 H 7.959758 6.954055 4.751333 5.723565 4.801560 20 H 8.524424 7.429082 5.141637 6.175060 4.812219 21 H 7.819861 7.215658 5.337963 6.407397 5.274735 22 H 5.685039 5.378916 4.069635 5.070108 4.318481 16 17 18 19 20 16 H 0.000000 17 O 2.649754 0.000000 18 C 4.104295 2.392704 0.000000 19 H 4.012804 2.947520 1.093883 0.000000 20 H 4.645837 2.536959 1.087289 1.769415 0.000000 21 H 4.903764 3.231916 1.092190 1.767603 1.780421 22 H 3.866231 3.128198 2.423926 2.814321 3.421428 21 22 21 H 0.000000 22 H 2.200361 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3140421 0.7389078 0.5778428 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.0313615761 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.10D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.31D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.004537 -0.026139 0.003981 Rot= 0.999991 0.003915 -0.000419 0.001240 Ang= 0.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717567162 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000336207 -0.005850257 0.001132867 2 7 0.000718633 0.014483434 -0.002341846 3 6 -0.000066336 -0.014591697 0.001717671 4 6 -0.000021968 0.006334794 -0.000455885 5 6 -0.000068118 0.000071920 0.000048657 6 6 -0.000022689 -0.000075611 0.000026133 7 6 0.000062787 0.000109595 -0.000036611 8 6 -0.000047815 0.000069720 -0.000086554 9 1 -0.000004064 -0.000006375 0.000007028 10 1 0.000014168 -0.000014752 0.000003646 11 1 -0.000004850 -0.000005311 0.000007154 12 1 -0.000013916 0.000017137 -0.000013163 13 6 -0.000068261 -0.000110201 0.000068052 14 1 0.000020496 -0.000077454 -0.000000420 15 1 -0.000022940 0.000051266 -0.000055040 16 1 -0.000010306 -0.000026869 0.000016535 17 8 -0.000092849 -0.000247752 0.000068257 18 6 0.000123958 0.000374831 -0.000082033 19 1 -0.000017418 -0.000215590 -0.000022810 20 1 -0.000181853 -0.000179756 -0.000048961 21 1 0.000038786 -0.000167150 0.000064560 22 1 0.000000762 0.000056078 -0.000017236 ------------------------------------------------------------------- Cartesian Forces: Max 0.014591697 RMS 0.002774559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005759539 RMS 0.000851486 Search for a local minimum. Step number 14 out of a maximum of 112 on scan point 2 out of 41 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 11 13 14 DE= -1.39D-05 DEPred=-3.54D-05 R= 3.92D-01 Trust test= 3.92D-01 RLast= 5.58D-01 DXMaxT set to 1.11D+00 ITU= 0 1 1 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00035 0.00306 0.00591 0.01838 0.02054 Eigenvalues --- 0.02104 0.02169 0.02191 0.02208 0.02231 Eigenvalues --- 0.02250 0.02304 0.03653 0.04496 0.06689 Eigenvalues --- 0.07020 0.07195 0.08155 0.15164 0.15473 Eigenvalues --- 0.15887 0.15952 0.15978 0.16034 0.16109 Eigenvalues --- 0.16206 0.16230 0.16514 0.17437 0.18500 Eigenvalues --- 0.22009 0.22839 0.23863 0.24910 0.27477 Eigenvalues --- 0.29518 0.31593 0.32283 0.33366 0.34331 Eigenvalues --- 0.34569 0.34688 0.34868 0.35209 0.35519 Eigenvalues --- 0.35619 0.35745 0.36314 0.36349 0.40362 Eigenvalues --- 0.43131 0.46191 0.46751 0.47156 0.47355 Eigenvalues --- 0.49619 0.51664 0.94956 1.031681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.33185810D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83821 -0.40839 1.06509 -0.49491 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05755562 RMS(Int)= 0.00444041 Iteration 2 RMS(Cart)= 0.00467364 RMS(Int)= 0.00001889 Iteration 3 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000658 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60800 0.00019 -0.00098 0.00049 -0.00050 2.60750 R2 2.29419 0.00001 0.00030 -0.00014 0.00016 2.29435 R3 2.87438 0.00001 0.00021 0.00058 0.00080 2.87518 R4 2.69202 -0.00000 0.00053 -0.00006 0.00047 2.69249 R5 1.90680 0.00001 -0.00021 -0.00026 -0.00047 1.90634 R6 2.66238 -0.00008 0.00011 0.00010 0.00022 2.66260 R7 2.65262 -0.00009 -0.00007 -0.00005 -0.00012 2.65250 R8 2.64810 -0.00002 -0.00001 -0.00002 -0.00003 2.64807 R9 2.85091 -0.00007 -0.00008 -0.00015 -0.00023 2.85068 R10 2.61940 0.00002 0.00010 -0.00007 0.00003 2.61943 R11 2.04883 -0.00001 -0.00005 0.00000 -0.00005 2.04878 R12 2.62538 -0.00003 -0.00023 -0.00005 -0.00028 2.62510 R13 2.04659 0.00000 0.00000 -0.00001 -0.00001 2.04658 R14 2.61325 0.00002 0.00007 0.00001 0.00008 2.61333 R15 2.04688 -0.00000 0.00000 -0.00001 -0.00001 2.04687 R16 2.05126 0.00001 0.00003 0.00000 0.00003 2.05129 R17 2.06169 0.00000 -0.00004 0.00000 -0.00003 2.06165 R18 2.05683 -0.00001 -0.00033 0.00004 -0.00029 2.05653 R19 2.06165 -0.00002 0.00024 -0.00016 0.00008 2.06173 R20 2.06714 -0.00020 -0.00161 -0.00025 -0.00186 2.06528 R21 2.05468 0.00018 0.00202 0.00017 0.00220 2.05687 R22 2.06394 0.00003 -0.00052 -0.00015 -0.00067 2.06327 A1 2.18064 -0.00005 0.00154 -0.00046 0.00109 2.18172 A2 1.97905 0.00007 0.00231 0.00160 0.00391 1.98295 A3 2.12307 -0.00003 -0.00420 -0.00119 -0.00540 2.11767 A4 2.34459 0.00028 0.00224 0.00064 0.00289 2.34748 A5 1.97080 0.00043 -0.00060 0.00004 -0.00056 1.97024 A6 1.94748 -0.00018 -0.00075 -0.00028 -0.00103 1.94645 A7 2.21822 0.00000 0.00115 0.00034 0.00148 2.21970 A8 1.97912 -0.00002 -0.00100 -0.00010 -0.00111 1.97801 A9 2.08429 0.00012 0.00003 -0.00012 -0.00010 2.08419 A10 2.04080 -0.00007 -0.00033 0.00006 -0.00027 2.04053 A11 2.18855 -0.00003 0.00054 0.00019 0.00072 2.18927 A12 2.04936 0.00011 -0.00009 -0.00008 -0.00018 2.04918 A13 2.15475 0.00001 0.00035 0.00003 0.00037 2.15513 A14 2.05130 -0.00002 -0.00022 -0.00003 -0.00025 2.05105 A15 2.07688 0.00000 -0.00011 0.00001 -0.00011 2.07677 A16 2.07569 -0.00001 -0.00008 -0.00009 -0.00017 2.07553 A17 2.09884 0.00001 0.00003 0.00002 0.00005 2.09889 A18 2.10853 -0.00000 0.00006 0.00006 0.00012 2.10865 A19 2.07930 0.00001 -0.00014 0.00009 -0.00005 2.07925 A20 2.11120 -0.00002 0.00011 -0.00005 0.00006 2.11126 A21 2.09257 0.00001 0.00003 -0.00004 -0.00001 2.09256 A22 2.13102 -0.00008 0.00023 0.00001 0.00024 2.13126 A23 2.07058 0.00004 0.00008 0.00004 0.00012 2.07070 A24 2.08141 0.00004 -0.00030 -0.00005 -0.00035 2.08106 A25 1.90764 -0.00000 0.00010 -0.00005 0.00004 1.90768 A26 1.96298 0.00008 0.00032 0.00002 0.00034 1.96331 A27 1.94697 -0.00003 -0.00055 0.00025 -0.00030 1.94667 A28 1.90505 -0.00004 0.00037 -0.00036 -0.00000 1.90504 A29 1.88251 0.00004 0.00015 0.00035 0.00049 1.88300 A30 1.85632 -0.00005 -0.00034 -0.00021 -0.00056 1.85576 A31 1.90569 0.00012 -0.00479 0.00055 -0.00422 1.90147 A32 1.89599 0.00010 -0.00058 0.00015 -0.00041 1.89558 A33 1.97272 -0.00024 0.00649 0.00051 0.00700 1.97972 A34 1.89247 -0.00001 -0.00431 -0.00077 -0.00505 1.88743 A35 1.88345 0.00012 0.00461 0.00017 0.00478 1.88823 A36 1.91203 -0.00008 -0.00197 -0.00067 -0.00263 1.90941 D1 0.34929 -0.00143 -0.01030 -0.00255 -0.01286 0.33642 D2 -3.03180 0.00166 -0.00514 -0.00029 -0.00545 -3.03724 D3 -2.82369 -0.00172 -0.02089 -0.00426 -0.02513 -2.84882 D4 0.07841 0.00137 -0.01573 -0.00199 -0.01771 0.06069 D5 1.50038 0.00016 0.19205 0.00100 0.19307 1.69345 D6 -2.72203 0.00028 0.18394 0.00047 0.18441 -2.53763 D7 -0.59610 0.00009 0.18533 0.00007 0.18540 -0.41070 D8 -1.67143 -0.00011 0.18205 -0.00063 0.18143 -1.49001 D9 0.38934 0.00000 0.17394 -0.00116 0.17277 0.56210 D10 2.51527 -0.00018 0.17534 -0.00156 0.17376 2.68903 D11 0.15708 0.00576 0.00000 0.00000 0.00000 0.15708 D12 -2.92385 0.00365 -0.00315 -0.00231 -0.00547 -2.92932 D13 -2.74734 0.00264 -0.00512 -0.00226 -0.00738 -2.75472 D14 0.45491 0.00053 -0.00827 -0.00458 -0.01285 0.44207 D15 -3.05527 -0.00130 -0.00411 -0.00215 -0.00626 -3.06153 D16 0.19091 -0.00139 -0.00530 -0.00410 -0.00941 0.18150 D17 0.02241 0.00092 -0.00081 0.00029 -0.00053 0.02188 D18 -3.01460 0.00083 -0.00201 -0.00166 -0.00367 -3.01827 D19 3.08223 0.00099 0.00304 0.00175 0.00478 3.08702 D20 -0.03903 0.00113 0.00274 0.00143 0.00416 -0.03486 D21 -0.00382 -0.00093 0.00011 -0.00039 -0.00028 -0.00410 D22 -3.12508 -0.00080 -0.00020 -0.00070 -0.00090 -3.12598 D23 -0.01523 -0.00037 0.00065 0.00014 0.00079 -0.01444 D24 -3.13234 -0.00024 0.00001 -0.00003 -0.00001 -3.13235 D25 3.03034 -0.00030 0.00179 0.00195 0.00374 3.03407 D26 -0.08677 -0.00016 0.00116 0.00178 0.00293 -0.08384 D27 2.84659 0.00009 0.01439 0.00238 0.01677 2.86336 D28 -1.31778 0.00009 0.01511 0.00190 0.01701 -1.30077 D29 0.76635 0.00006 0.01450 0.00182 0.01632 0.78267 D30 -0.18995 0.00000 0.01320 0.00041 0.01361 -0.17634 D31 1.92887 0.00000 0.01392 -0.00007 0.01385 1.94272 D32 -2.27019 -0.00003 0.01331 -0.00015 0.01316 -2.25703 D33 -0.01134 -0.00021 0.00025 -0.00048 -0.00023 -0.01157 D34 -3.13615 0.00006 -0.00024 -0.00014 -0.00038 -3.13654 D35 3.10543 -0.00035 0.00089 -0.00031 0.00058 3.10601 D36 -0.01938 -0.00007 0.00040 0.00003 0.00043 -0.01895 D37 0.03033 0.00024 -0.00098 0.00038 -0.00060 0.02973 D38 -3.12801 0.00031 -0.00051 0.00022 -0.00029 -3.12831 D39 -3.12813 -0.00004 -0.00048 0.00004 -0.00045 -3.12858 D40 -0.00329 0.00004 -0.00001 -0.00013 -0.00014 -0.00344 D41 -0.02328 0.00033 0.00081 0.00004 0.00085 -0.02243 D42 3.09786 0.00020 0.00112 0.00036 0.00148 3.09934 D43 3.13488 0.00026 0.00035 0.00021 0.00055 3.13543 D44 -0.02717 0.00012 0.00066 0.00052 0.00118 -0.02599 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.306843 0.001800 NO RMS Displacement 0.057610 0.001200 NO Predicted change in Energy=-8.664908D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223133 -0.340810 -0.037696 2 7 0 0.015682 -0.098226 1.299485 3 6 0 1.187125 -0.021639 2.106905 4 6 0 2.525704 -0.018572 1.667084 5 6 0 3.518340 -0.034932 2.656044 6 6 0 3.244065 -0.036838 4.014780 7 6 0 1.919620 -0.007783 4.432767 8 6 0 0.913830 -0.013752 3.483660 9 1 0 -0.121721 -0.031101 3.808681 10 1 0 1.667782 0.004018 5.486176 11 1 0 4.053025 -0.045102 4.734784 12 1 0 4.551830 -0.023853 2.328632 13 6 0 2.975227 0.125146 0.234295 14 1 0 4.036772 0.375940 0.212819 15 1 0 2.810482 -0.780322 -0.346498 16 1 0 2.432435 0.921026 -0.277831 17 8 0 0.556914 -0.876292 -0.798528 18 6 0 -1.613396 0.076175 -0.493974 19 1 0 -1.554591 1.067390 -0.950551 20 1 0 -1.955478 -0.626268 -1.251785 21 1 0 -2.342485 0.117557 0.317706 22 1 0 -0.790938 0.268239 1.781899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379830 0.000000 3 C 2.586505 1.424806 0.000000 4 C 3.250572 2.538048 1.408987 0.000000 5 C 4.620434 3.756711 2.395056 1.401298 0.000000 6 C 5.341949 4.218892 2.805570 2.455209 1.386143 7 C 4.968635 3.667508 2.438519 2.831335 2.390270 8 C 3.714781 2.363139 1.403641 2.428602 2.732923 9 H 3.860158 2.513851 2.146907 3.405209 3.818197 10 H 5.848728 4.502030 3.413380 3.914332 3.381675 11 H 6.414790 5.301344 3.888404 3.426980 2.146428 12 H 5.338561 4.652023 3.372003 2.131398 1.084169 13 C 3.243548 3.153321 2.593361 1.508513 2.487059 14 H 4.327040 4.192236 3.444724 2.133976 2.531193 15 H 3.080803 3.314426 3.038104 2.171607 3.173630 16 H 2.949905 3.060637 2.850681 2.161999 3.271187 17 O 1.214116 2.302167 3.093402 3.269718 4.627310 18 C 1.521480 2.429158 3.823226 4.670257 6.022431 19 H 2.142222 2.981120 4.248650 4.967911 6.321176 20 H 2.134601 3.266999 4.639217 5.382387 6.751555 21 H 2.197286 2.563475 3.959641 5.053575 6.311922 22 H 2.001067 1.008790 2.025436 3.331000 4.407485 6 7 8 9 10 6 C 0.000000 7 C 1.389141 0.000000 8 C 2.390108 1.382915 0.000000 9 H 3.372095 2.134736 1.085497 0.000000 10 H 2.156697 1.083158 2.139820 2.453068 0.000000 11 H 1.083001 2.155000 3.379473 4.276256 2.501277 12 H 2.133896 3.369892 3.816967 4.902313 4.276516 13 C 3.793491 4.331183 3.850587 4.731990 5.413532 14 H 3.905596 4.736828 4.539056 5.512619 5.792990 15 H 4.445392 4.922584 4.342238 5.140492 5.995084 16 H 4.472444 4.828603 4.162786 4.912213 5.886372 17 O 5.576145 5.475191 4.382749 4.732997 6.442551 18 C 6.628466 6.063170 4.713442 4.555155 6.821549 19 H 6.992920 6.496634 5.188853 5.090195 7.276393 20 H 7.424243 6.907463 5.570686 5.415275 7.676288 21 H 6.700876 5.925789 4.543577 4.140145 6.542799 22 H 4.621697 3.801370 2.425231 2.155296 4.453851 11 12 13 14 15 11 H 0.000000 12 H 2.457402 0.000000 13 C 4.630878 2.625666 0.000000 14 H 4.541554 2.213997 1.090980 0.000000 15 H 5.282413 3.280375 1.088271 1.775828 0.000000 16 H 5.355934 3.489739 1.091019 1.764016 1.744196 17 O 6.597818 5.144427 2.813865 3.834099 2.300458 18 C 7.711222 6.781381 4.646315 5.702089 4.508440 19 H 8.062632 7.016568 4.776080 5.752815 4.778366 20 H 8.501699 7.451668 5.204317 6.249524 4.853623 21 H 7.774290 7.182994 5.318372 6.385350 5.272611 22 H 5.681698 5.378606 4.074256 5.077441 4.312747 16 17 18 19 20 16 H 0.000000 17 O 2.649350 0.000000 18 C 4.138749 2.389601 0.000000 19 H 4.046029 2.873929 1.092899 0.000000 20 H 4.753577 2.565165 1.088450 1.766333 0.000000 21 H 4.878534 3.261937 1.091837 1.769586 1.779425 22 H 3.880561 3.128140 2.427535 2.947557 3.370391 21 22 21 H 0.000000 22 H 2.138660 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3144969 0.7380479 0.5762845 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.8525344282 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.10D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.10D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.004067 0.024333 -0.003926 Rot= 0.999993 -0.003464 0.000368 -0.001030 Ang= -0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717569369 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733898 -0.006940420 0.001340514 2 7 0.000615421 0.014640562 -0.002246156 3 6 0.000056069 -0.013870917 0.001368885 4 6 -0.000103900 0.006004662 -0.000360932 5 6 -0.000018019 -0.000003087 0.000016733 6 6 -0.000023094 -0.000025658 0.000001437 7 6 0.000017769 0.000033191 -0.000005811 8 6 -0.000045723 0.000017709 -0.000048456 9 1 -0.000002948 0.000003003 0.000005628 10 1 0.000005416 -0.000007835 0.000001109 11 1 -0.000002877 0.000002115 0.000006617 12 1 -0.000008697 0.000002321 -0.000004948 13 6 0.000022114 -0.000011922 0.000013440 14 1 0.000019425 -0.000022985 0.000010415 15 1 -0.000005092 0.000046041 -0.000011017 16 1 0.000009283 -0.000030221 0.000008090 17 8 0.000034974 0.000104506 -0.000140582 18 6 -0.000019604 -0.000290778 0.000349616 19 1 0.000082068 0.000091666 -0.000058528 20 1 0.000122913 0.000168754 -0.000080915 21 1 -0.000110118 0.000118291 -0.000154340 22 1 0.000088518 -0.000028998 -0.000010799 ------------------------------------------------------------------- Cartesian Forces: Max 0.014640562 RMS 0.002755522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005662626 RMS 0.000837738 Search for a local minimum. Step number 15 out of a maximum of 112 on scan point 2 out of 41 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 10 11 12 13 14 15 DE= -2.21D-06 DEPred=-8.66D-06 R= 2.55D-01 Trust test= 2.55D-01 RLast= 4.49D-01 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00039 0.00276 0.00620 0.01593 0.01985 Eigenvalues --- 0.02164 0.02171 0.02186 0.02204 0.02228 Eigenvalues --- 0.02258 0.02343 0.02858 0.04815 0.06738 Eigenvalues --- 0.06990 0.07111 0.08187 0.15147 0.15483 Eigenvalues --- 0.15910 0.15969 0.15984 0.16026 0.16136 Eigenvalues --- 0.16171 0.16218 0.16523 0.17328 0.18625 Eigenvalues --- 0.21988 0.22787 0.23825 0.24926 0.27466 Eigenvalues --- 0.28311 0.31453 0.32280 0.33302 0.34129 Eigenvalues --- 0.34550 0.34673 0.34768 0.35175 0.35521 Eigenvalues --- 0.35600 0.35637 0.36085 0.36330 0.40410 Eigenvalues --- 0.43069 0.46227 0.46679 0.47087 0.47317 Eigenvalues --- 0.49491 0.50706 0.95436 1.080311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.20484493D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83427 0.77422 -1.24571 1.23928 -0.60205 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00235527 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000746 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60750 0.00008 -0.00022 0.00035 0.00013 2.60764 R2 2.29435 0.00006 0.00011 -0.00004 0.00007 2.29442 R3 2.87518 -0.00006 -0.00084 0.00072 -0.00012 2.87506 R4 2.69249 0.00008 0.00009 -0.00001 0.00008 2.69257 R5 1.90634 -0.00009 0.00023 -0.00026 -0.00003 1.90631 R6 2.66260 0.00003 -0.00011 0.00011 -0.00001 2.66260 R7 2.65250 -0.00005 -0.00006 -0.00001 -0.00007 2.65243 R8 2.64807 0.00000 -0.00007 0.00002 -0.00005 2.64802 R9 2.85068 -0.00001 -0.00006 -0.00012 -0.00018 2.85050 R10 2.61943 0.00002 0.00016 -0.00016 0.00000 2.61943 R11 2.04878 -0.00001 -0.00004 0.00002 -0.00001 2.04877 R12 2.62510 -0.00002 -0.00012 0.00004 -0.00008 2.62502 R13 2.04658 0.00000 0.00001 -0.00001 -0.00000 2.04657 R14 2.61333 -0.00001 0.00006 -0.00002 0.00004 2.61337 R15 2.04687 -0.00000 0.00003 -0.00003 -0.00000 2.04687 R16 2.05129 0.00000 0.00002 -0.00001 0.00001 2.05130 R17 2.06165 0.00001 -0.00000 -0.00000 -0.00000 2.06165 R18 2.05653 -0.00003 -0.00006 -0.00003 -0.00009 2.05644 R19 2.06173 -0.00003 0.00011 -0.00005 0.00005 2.06178 R20 2.06528 0.00011 0.00005 -0.00017 -0.00012 2.06516 R21 2.05687 -0.00009 0.00012 -0.00001 0.00012 2.05699 R22 2.06327 -0.00004 0.00011 -0.00010 0.00001 2.06328 A1 2.18172 0.00003 0.00063 -0.00063 -0.00000 2.18172 A2 1.98295 0.00015 -0.00093 0.00111 0.00019 1.98314 A3 2.11767 -0.00017 0.00027 -0.00047 -0.00021 2.11746 A4 2.34748 0.00024 0.00001 0.00026 0.00028 2.34776 A5 1.97024 0.00048 -0.00049 0.00023 -0.00025 1.96999 A6 1.94645 -0.00021 0.00010 -0.00060 -0.00050 1.94595 A7 2.21970 0.00024 0.00015 0.00017 0.00031 2.22001 A8 1.97801 -0.00023 -0.00011 -0.00011 -0.00024 1.97778 A9 2.08419 0.00008 0.00012 -0.00006 0.00004 2.08423 A10 2.04053 -0.00009 -0.00011 0.00007 -0.00006 2.04047 A11 2.18927 0.00016 -0.00031 0.00024 -0.00008 2.18919 A12 2.04918 -0.00006 0.00049 -0.00022 0.00026 2.04944 A13 2.15513 0.00002 0.00010 -0.00004 0.00006 2.15518 A14 2.05105 -0.00002 -0.00014 0.00005 -0.00009 2.05096 A15 2.07677 -0.00001 0.00005 -0.00001 0.00004 2.07680 A16 2.07553 0.00001 -0.00002 -0.00001 -0.00004 2.07549 A17 2.09889 0.00000 0.00011 -0.00009 0.00003 2.09892 A18 2.10865 -0.00001 -0.00008 0.00009 0.00001 2.10865 A19 2.07925 -0.00001 -0.00005 0.00008 0.00002 2.07927 A20 2.11126 0.00000 -0.00002 -0.00003 -0.00005 2.11121 A21 2.09256 0.00001 0.00008 -0.00006 0.00002 2.09258 A22 2.13126 -0.00003 0.00004 -0.00006 -0.00003 2.13123 A23 2.07070 0.00001 0.00008 0.00000 0.00008 2.07078 A24 2.08106 0.00001 -0.00011 0.00006 -0.00005 2.08101 A25 1.90768 -0.00002 0.00010 0.00005 0.00014 1.90782 A26 1.96331 0.00004 0.00015 0.00006 0.00020 1.96351 A27 1.94667 0.00000 -0.00017 -0.00003 -0.00020 1.94646 A28 1.90504 -0.00001 0.00005 -0.00001 0.00002 1.90507 A29 1.88300 0.00002 0.00012 0.00007 0.00018 1.88318 A30 1.85576 -0.00003 -0.00020 -0.00014 -0.00034 1.85541 A31 1.90147 -0.00022 -0.00049 0.00044 -0.00003 1.90144 A32 1.89558 -0.00006 -0.00030 0.00022 -0.00007 1.89551 A33 1.97972 0.00039 -0.00014 0.00039 0.00025 1.97997 A34 1.88743 -0.00005 0.00012 -0.00044 -0.00029 1.88713 A35 1.88823 -0.00008 0.00055 -0.00021 0.00033 1.88856 A36 1.90941 -0.00001 0.00021 -0.00043 -0.00022 1.90919 D1 0.33642 -0.00154 0.00275 0.00035 0.00309 0.33951 D2 -3.03724 0.00148 0.00060 -0.00042 0.00016 -3.03708 D3 -2.84882 -0.00132 0.00198 0.00054 0.00254 -2.84629 D4 0.06069 0.00170 -0.00017 -0.00023 -0.00039 0.06031 D5 1.69345 -0.00007 0.00179 0.00007 0.00189 1.69533 D6 -2.53763 -0.00029 0.00158 -0.00009 0.00148 -2.53614 D7 -0.41070 -0.00008 0.00154 -0.00023 0.00132 -0.40937 D8 -1.49001 0.00014 0.00112 0.00025 0.00136 -1.48864 D9 0.56210 -0.00007 0.00090 0.00008 0.00096 0.56306 D10 2.68903 0.00014 0.00086 -0.00005 0.00080 2.68983 D11 0.15708 0.00566 0.00000 0.00000 0.00000 0.15708 D12 -2.92932 0.00369 -0.00264 0.00010 -0.00255 -2.93186 D13 -2.75472 0.00260 0.00219 0.00069 0.00287 -2.75185 D14 0.44207 0.00063 -0.00046 0.00078 0.00032 0.44239 D15 -3.06153 -0.00118 -0.00268 0.00064 -0.00204 -3.06358 D16 0.18150 -0.00123 -0.00312 -0.00037 -0.00350 0.17800 D17 0.02188 0.00090 0.00010 0.00054 0.00063 0.02251 D18 -3.01827 0.00085 -0.00034 -0.00048 -0.00082 -3.01909 D19 3.08702 0.00090 0.00181 0.00001 0.00181 3.08883 D20 -0.03486 0.00105 0.00173 0.00003 0.00176 -0.03311 D21 -0.00410 -0.00091 -0.00062 0.00009 -0.00052 -0.00462 D22 -3.12598 -0.00076 -0.00070 0.00011 -0.00058 -3.12656 D23 -0.01444 -0.00038 0.00003 -0.00032 -0.00029 -0.01473 D24 -3.13235 -0.00023 -0.00011 -0.00023 -0.00034 -3.13269 D25 3.03407 -0.00032 0.00040 0.00063 0.00103 3.03510 D26 -0.08384 -0.00017 0.00026 0.00072 0.00098 -0.08286 D27 2.86336 0.00004 0.00633 0.00057 0.00689 2.87025 D28 -1.30077 0.00004 0.00652 0.00063 0.00715 -1.29361 D29 0.78267 0.00003 0.00625 0.00046 0.00671 0.78937 D30 -0.17634 -0.00001 0.00592 -0.00046 0.00545 -0.17089 D31 1.94272 -0.00001 0.00611 -0.00041 0.00571 1.94843 D32 -2.25703 -0.00002 0.00584 -0.00057 0.00526 -2.25177 D33 -0.01157 -0.00019 0.00033 -0.00053 -0.00020 -0.01177 D34 -3.13654 0.00007 -0.00013 0.00012 -0.00001 -3.13655 D35 3.10601 -0.00033 0.00047 -0.00062 -0.00015 3.10586 D36 -0.01895 -0.00007 0.00001 0.00003 0.00004 -0.01891 D37 0.02973 0.00021 -0.00082 0.00116 0.00034 0.03007 D38 -3.12831 0.00030 -0.00005 0.00006 0.00001 -3.12830 D39 -3.12858 -0.00004 -0.00036 0.00050 0.00014 -3.12844 D40 -0.00344 0.00004 0.00041 -0.00060 -0.00019 -0.00362 D41 -0.02243 0.00033 0.00098 -0.00096 0.00002 -0.02241 D42 3.09934 0.00019 0.00107 -0.00098 0.00008 3.09942 D43 3.13543 0.00025 0.00022 0.00012 0.00034 3.13578 D44 -0.02599 0.00010 0.00030 0.00010 0.00040 -0.02558 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.009973 0.001800 NO RMS Displacement 0.002355 0.001200 NO Predicted change in Energy=-3.087551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223392 -0.341385 -0.038000 2 7 0 0.015778 -0.100942 1.299577 3 6 0 1.187329 -0.024234 2.106900 4 6 0 2.525938 -0.018516 1.667207 5 6 0 3.518435 -0.032768 2.656303 6 6 0 3.244034 -0.034747 4.015013 7 6 0 1.919525 -0.007717 4.432801 8 6 0 0.913835 -0.015974 3.483575 9 1 0 -0.121710 -0.034830 3.808546 10 1 0 1.667577 0.003974 5.486183 11 1 0 4.052917 -0.041329 4.735120 12 1 0 4.551916 -0.019966 2.328949 13 6 0 2.975107 0.124176 0.234303 14 1 0 4.037645 0.370662 0.212144 15 1 0 2.806164 -0.780060 -0.347113 16 1 0 2.434974 0.922488 -0.276908 17 8 0 0.555814 -0.877198 -0.799519 18 6 0 -1.613080 0.077735 -0.493868 19 1 0 -1.552770 1.068621 -0.950817 20 1 0 -1.956427 -0.624265 -1.251608 21 1 0 -2.342104 0.120184 0.317822 22 1 0 -0.790415 0.266093 1.782243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379901 0.000000 3 C 2.586758 1.424846 0.000000 4 C 3.251276 2.538278 1.408985 0.000000 5 C 4.621232 3.756855 2.394989 1.401272 0.000000 6 C 5.342657 4.218959 2.805538 2.455223 1.386144 7 C 4.969053 3.667430 2.438483 2.831318 2.390206 8 C 3.714926 2.362960 1.403604 2.428596 2.732875 9 H 3.860082 2.513603 2.146927 3.405237 3.818157 10 H 5.849072 4.501903 3.413355 3.914316 3.381605 11 H 6.415569 5.301415 3.888371 3.426992 2.146445 12 H 5.339413 4.652173 3.371909 2.131312 1.084162 13 C 3.243654 3.153271 2.593221 1.508418 2.487150 14 H 4.327357 4.192891 3.445337 2.133992 2.531056 15 H 3.076718 3.310445 3.035470 2.171626 3.175891 16 H 2.953195 3.063531 2.852269 2.161792 3.269576 17 O 1.214154 2.302264 3.094129 3.271615 4.629567 18 C 1.521417 2.429310 3.823177 4.670223 6.022311 19 H 2.142100 2.982027 4.248776 4.967069 6.319927 20 H 2.134543 3.266803 4.639268 5.383123 6.752462 21 H 2.197407 2.563659 3.959616 5.053505 6.311720 22 H 2.000957 1.008775 2.025133 3.330531 4.406754 6 7 8 9 10 6 C 0.000000 7 C 1.389100 0.000000 8 C 2.390105 1.382935 0.000000 9 H 3.372070 2.134730 1.085502 0.000000 10 H 2.156631 1.083157 2.139851 2.453064 0.000000 11 H 1.083000 2.154968 3.379473 4.276224 2.501198 12 H 2.133913 3.369840 3.816911 4.902265 4.276460 13 C 3.793593 4.331170 3.850488 4.731889 5.413532 14 H 3.905892 4.737462 4.539817 5.513507 5.793718 15 H 4.446950 4.922420 4.340382 5.137832 5.994868 16 H 4.471182 4.828284 4.163629 4.913657 5.886067 17 O 5.578169 5.476576 4.383468 4.733169 6.443799 18 C 6.628289 6.062893 4.713188 4.554956 6.821229 19 H 6.991867 6.496050 5.188865 5.090881 7.275924 20 H 7.424932 6.907651 5.570492 5.414681 7.676322 21 H 6.700609 5.925445 4.543311 4.139968 6.542401 22 H 4.620881 3.800553 2.424574 2.154907 4.453045 11 12 13 14 15 11 H 0.000000 12 H 2.457460 0.000000 13 C 4.631027 2.625766 0.000000 14 H 4.541726 2.213127 1.090978 0.000000 15 H 5.284809 3.284312 1.088223 1.775803 0.000000 16 H 5.354167 3.487142 1.091047 1.764154 1.743955 17 O 6.600048 5.146940 2.815052 3.834549 2.297430 18 C 7.711032 6.781226 4.645843 5.702189 4.504117 19 H 8.061363 7.014918 4.774741 5.752596 4.773089 20 H 8.502525 7.452791 5.204625 6.249908 4.850222 21 H 7.773989 7.182742 5.317869 6.385539 5.268515 22 H 5.680832 5.377845 4.073747 5.078022 4.308593 16 17 18 19 20 16 H 0.000000 17 O 2.653909 0.000000 18 C 4.140945 2.389440 0.000000 19 H 4.046925 2.873191 1.092838 0.000000 20 H 4.756772 2.565095 1.088513 1.766148 0.000000 21 H 4.880356 3.262078 1.091842 1.769753 1.779343 22 H 3.882536 3.128089 2.427538 2.948703 3.369951 21 22 21 H 0.000000 22 H 2.138588 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3146518 0.7378818 0.5762094 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.8350614365 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.09D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.06D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000217 -0.001000 -0.000060 Rot= 1.000000 -0.000009 -0.000009 -0.000096 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717569951 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681656 -0.007028583 0.001339737 2 7 0.000602460 0.014619191 -0.002284549 3 6 0.000035406 -0.013636225 0.001360645 4 6 -0.000153141 0.005826160 -0.000361819 5 6 0.000015262 -0.000009277 -0.000002141 6 6 -0.000011885 0.000015792 -0.000006203 7 6 -0.000003875 -0.000020355 0.000006917 8 6 -0.000017700 -0.000011460 -0.000009087 9 1 0.000000775 0.000002880 -0.000002532 10 1 -0.000000404 -0.000000542 0.000000948 11 1 -0.000001107 0.000003091 0.000004128 12 1 -0.000002037 -0.000005776 0.000001631 13 6 0.000049032 -0.000003137 0.000004832 14 1 0.000003811 0.000005281 0.000005627 15 1 -0.000002957 0.000015670 0.000009416 16 1 0.000009642 0.000006973 -0.000002615 17 8 0.000038133 0.000156139 -0.000111813 18 6 -0.000066795 -0.000359817 0.000313687 19 1 0.000076730 0.000136528 -0.000046045 20 1 0.000139882 0.000181089 -0.000057853 21 1 -0.000092274 0.000143982 -0.000150204 22 1 0.000062697 -0.000037603 -0.000012706 ------------------------------------------------------------------- Cartesian Forces: Max 0.014619191 RMS 0.002733840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005622655 RMS 0.000831311 Search for a local minimum. Step number 16 out of a maximum of 112 on scan point 2 out of 41 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 10 11 12 13 14 15 16 DE= -5.82D-07 DEPred=-3.09D-07 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.74D-02 DXMaxT set to 1.11D+00 ITU= 0 0 0 1 1 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00038 0.00212 0.00601 0.01539 0.01968 Eigenvalues --- 0.02165 0.02176 0.02187 0.02205 0.02228 Eigenvalues --- 0.02259 0.02353 0.03027 0.05049 0.06762 Eigenvalues --- 0.07054 0.07165 0.08168 0.15147 0.15484 Eigenvalues --- 0.15910 0.15969 0.15991 0.16068 0.16144 Eigenvalues --- 0.16210 0.16253 0.16554 0.17138 0.18778 Eigenvalues --- 0.21994 0.22821 0.23829 0.24946 0.27419 Eigenvalues --- 0.28282 0.31420 0.32291 0.33356 0.34165 Eigenvalues --- 0.34561 0.34685 0.34943 0.35189 0.35522 Eigenvalues --- 0.35574 0.35628 0.36072 0.36336 0.40454 Eigenvalues --- 0.43038 0.46235 0.46681 0.47048 0.47312 Eigenvalues --- 0.49444 0.50507 0.95425 1.083881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.19714513D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25160 -0.45214 0.55754 -0.56176 0.43843 RFO-DIIS coefs: -0.23366 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01833087 RMS(Int)= 0.00045177 Iteration 2 RMS(Cart)= 0.00047319 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000349 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60764 0.00003 0.00014 0.00016 0.00029 2.60793 R2 2.29442 0.00003 -0.00000 -0.00003 -0.00003 2.29439 R3 2.87506 -0.00004 -0.00055 0.00024 -0.00031 2.87475 R4 2.69257 0.00009 -0.00007 0.00006 -0.00001 2.69256 R5 1.90631 -0.00007 0.00022 -0.00010 0.00012 1.90643 R6 2.66260 0.00004 -0.00009 0.00005 -0.00003 2.66256 R7 2.65243 -0.00003 -0.00003 0.00002 -0.00002 2.65241 R8 2.64802 0.00002 -0.00005 0.00005 -0.00000 2.64802 R9 2.85050 0.00000 -0.00004 -0.00004 -0.00008 2.85042 R10 2.61943 0.00002 0.00007 -0.00007 0.00000 2.61944 R11 2.04877 -0.00000 -0.00001 0.00001 0.00000 2.04877 R12 2.62502 0.00001 -0.00000 0.00003 0.00003 2.62504 R13 2.04657 0.00000 0.00001 -0.00000 0.00000 2.04658 R14 2.61337 -0.00002 0.00003 -0.00002 0.00000 2.61337 R15 2.04687 0.00000 0.00002 -0.00001 0.00001 2.04688 R16 2.05130 -0.00000 0.00000 -0.00001 -0.00001 2.05129 R17 2.06165 0.00000 -0.00001 -0.00001 -0.00001 2.06164 R18 2.05644 -0.00002 0.00000 0.00001 0.00002 2.05646 R19 2.06178 0.00000 0.00011 -0.00000 0.00010 2.06188 R20 2.06516 0.00015 0.00052 0.00002 0.00054 2.06570 R21 2.05699 -0.00012 -0.00058 -0.00005 -0.00063 2.05636 R22 2.06328 -0.00004 0.00026 -0.00006 0.00020 2.06348 A1 2.18172 0.00002 -0.00009 -0.00022 -0.00031 2.18141 A2 1.98314 0.00012 -0.00143 0.00037 -0.00105 1.98209 A3 2.11746 -0.00013 0.00161 -0.00012 0.00149 2.11896 A4 2.34776 0.00019 -0.00073 0.00020 -0.00054 2.34722 A5 1.96999 0.00049 -0.00016 0.00007 -0.00009 1.96990 A6 1.94595 -0.00017 0.00019 -0.00021 -0.00002 1.94594 A7 2.22001 0.00017 -0.00030 0.00011 -0.00019 2.21982 A8 1.97778 -0.00016 0.00025 -0.00009 0.00015 1.97793 A9 2.08423 0.00007 0.00009 -0.00004 0.00004 2.08427 A10 2.04047 -0.00008 0.00003 0.00002 0.00004 2.04050 A11 2.18919 0.00016 -0.00044 0.00022 -0.00022 2.18897 A12 2.04944 -0.00008 0.00040 -0.00022 0.00018 2.04962 A13 2.15518 0.00001 -0.00006 -0.00001 -0.00007 2.15512 A14 2.05096 -0.00000 0.00000 0.00002 0.00003 2.05099 A15 2.07680 -0.00001 0.00006 -0.00002 0.00004 2.07685 A16 2.07549 0.00002 0.00003 -0.00000 0.00003 2.07551 A17 2.09892 -0.00001 0.00003 -0.00003 0.00000 2.09892 A18 2.10865 -0.00001 -0.00006 0.00003 -0.00003 2.10862 A19 2.07927 -0.00001 0.00001 0.00002 0.00003 2.07930 A20 2.11121 0.00001 -0.00004 -0.00000 -0.00004 2.11117 A21 2.09258 0.00000 0.00004 -0.00002 0.00001 2.09259 A22 2.13123 -0.00002 -0.00007 0.00000 -0.00007 2.13116 A23 2.07078 0.00001 0.00002 -0.00004 -0.00002 2.07076 A24 2.08101 0.00002 0.00005 0.00003 0.00008 2.08109 A25 1.90782 -0.00001 0.00011 0.00001 0.00012 1.90794 A26 1.96351 0.00000 0.00006 -0.00005 0.00001 1.96353 A27 1.94646 0.00001 -0.00016 0.00006 -0.00010 1.94637 A28 1.90507 0.00001 0.00011 -0.00002 0.00009 1.90516 A29 1.88318 -0.00001 -0.00008 -0.00004 -0.00013 1.88305 A30 1.85541 -0.00000 -0.00003 0.00003 -0.00000 1.85541 A31 1.90144 -0.00021 0.00134 -0.00018 0.00117 1.90261 A32 1.89551 -0.00006 -0.00002 0.00018 0.00017 1.89568 A33 1.97997 0.00038 -0.00234 0.00040 -0.00194 1.97803 A34 1.88713 -0.00004 0.00156 -0.00016 0.00141 1.88855 A35 1.88856 -0.00010 -0.00111 -0.00027 -0.00138 1.88718 A36 1.90919 0.00001 0.00072 0.00001 0.00072 1.90991 D1 0.33951 -0.00157 0.00599 -0.00051 0.00547 0.34498 D2 -3.03708 0.00146 0.00190 -0.00017 0.00172 -3.03536 D3 -2.84629 -0.00133 0.00879 0.00027 0.00906 -2.83722 D4 0.06031 0.00170 0.00470 0.00061 0.00531 0.06562 D5 1.69533 -0.00010 -0.05980 -0.00037 -0.06016 1.63517 D6 -2.53614 -0.00029 -0.05716 -0.00057 -0.05772 -2.59387 D7 -0.40937 -0.00007 -0.05781 -0.00016 -0.05797 -0.46734 D8 -1.48864 0.00014 -0.05713 0.00037 -0.05676 -1.54540 D9 0.56306 -0.00006 -0.05448 0.00017 -0.05432 0.50874 D10 2.68983 0.00016 -0.05513 0.00058 -0.05457 2.63527 D11 0.15708 0.00562 0.00000 0.00000 0.00000 0.15708 D12 -2.93186 0.00370 -0.00045 0.00040 -0.00005 -2.93192 D13 -2.75185 0.00255 0.00408 -0.00036 0.00372 -2.74813 D14 0.44239 0.00063 0.00363 0.00004 0.00367 0.44606 D15 -3.06358 -0.00115 -0.00030 0.00027 -0.00002 -3.06360 D16 0.17800 -0.00118 -0.00004 0.00008 0.00003 0.17804 D17 0.02251 0.00087 0.00018 -0.00015 0.00004 0.02255 D18 -3.01909 0.00084 0.00044 -0.00034 0.00009 -3.01900 D19 3.08883 0.00087 0.00021 -0.00011 0.00010 3.08893 D20 -0.03311 0.00102 0.00028 -0.00012 0.00017 -0.03294 D21 -0.00462 -0.00089 -0.00019 0.00025 0.00005 -0.00457 D22 -3.12656 -0.00074 -0.00012 0.00024 0.00012 -3.12643 D23 -0.01473 -0.00036 -0.00018 0.00004 -0.00015 -0.01488 D24 -3.13269 -0.00022 -0.00010 0.00001 -0.00009 -3.13278 D25 3.03510 -0.00032 -0.00046 0.00024 -0.00022 3.03488 D26 -0.08286 -0.00018 -0.00038 0.00022 -0.00016 -0.08303 D27 2.87025 0.00002 0.00092 0.00023 0.00115 2.87140 D28 -1.29361 0.00002 0.00117 0.00018 0.00136 -1.29226 D29 0.78937 0.00002 0.00106 0.00023 0.00129 0.79067 D30 -0.17089 -0.00002 0.00120 0.00002 0.00121 -0.16968 D31 1.94843 -0.00001 0.00145 -0.00003 0.00142 1.94985 D32 -2.25177 -0.00001 0.00134 0.00002 0.00136 -2.25041 D33 -0.01177 -0.00017 0.00018 -0.00002 0.00016 -0.01161 D34 -3.13655 0.00007 0.00004 0.00002 0.00006 -3.13649 D35 3.10586 -0.00031 0.00010 0.00001 0.00011 3.10597 D36 -0.01891 -0.00007 -0.00004 0.00004 0.00000 -0.01891 D37 0.03007 0.00019 -0.00017 0.00011 -0.00007 0.03000 D38 -3.12830 0.00029 0.00000 -0.00011 -0.00010 -3.12840 D39 -3.12844 -0.00005 -0.00003 0.00007 0.00004 -3.12840 D40 -0.00362 0.00004 0.00015 -0.00014 0.00000 -0.00362 D41 -0.02241 0.00034 0.00019 -0.00023 -0.00004 -0.02245 D42 3.09942 0.00019 0.00011 -0.00022 -0.00011 3.09931 D43 3.13578 0.00024 0.00001 -0.00001 0.00000 3.13578 D44 -0.02558 0.00009 -0.00007 -0.00001 -0.00007 -0.02566 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.096699 0.001800 NO RMS Displacement 0.018332 0.001200 NO Predicted change in Energy=-1.013716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224461 -0.349226 -0.036082 2 7 0 0.014601 -0.104955 1.300981 3 6 0 1.186541 -0.025486 2.107467 4 6 0 2.524813 -0.020309 1.666793 5 6 0 3.518069 -0.031375 2.655165 6 6 0 3.244613 -0.029613 4.014068 7 6 0 1.920379 -0.002114 4.432740 8 6 0 0.913983 -0.013562 3.484292 9 1 0 -0.121328 -0.032161 3.810002 10 1 0 1.669225 0.012356 5.486281 11 1 0 4.053998 -0.033787 4.733632 12 1 0 4.551304 -0.019044 2.327013 13 6 0 2.972542 0.118779 0.233130 14 1 0 4.035190 0.364583 0.209149 15 1 0 2.802267 -0.786637 -0.346072 16 1 0 2.432362 0.916379 -0.279263 17 8 0 0.553169 -0.891530 -0.794584 18 6 0 -1.610141 0.079740 -0.494441 19 1 0 -1.553246 1.093391 -0.899646 20 1 0 -1.934444 -0.587069 -1.290890 21 1 0 -2.351465 0.075462 0.307289 22 1 0 -0.790881 0.266178 1.781831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380056 0.000000 3 C 2.586607 1.424843 0.000000 4 C 3.250612 2.538138 1.408968 0.000000 5 C 4.620646 3.756796 2.395002 1.401271 0.000000 6 C 5.342316 4.218945 2.805496 2.455178 1.386145 7 C 4.969023 3.667490 2.438434 2.831277 2.390239 8 C 3.715072 2.363068 1.403595 2.428605 2.732954 9 H 3.860509 2.513755 2.146903 3.405223 3.818227 10 H 5.849212 4.502031 3.413327 3.914280 3.381620 11 H 6.415207 5.301404 3.888331 3.426965 2.146451 12 H 5.338649 4.652075 3.371924 2.131328 1.084163 13 C 3.242273 3.152741 2.593020 1.508376 2.487248 14 H 4.326002 4.192577 3.445369 2.134035 2.531243 15 H 3.073842 3.308860 3.034761 2.171604 3.176510 16 H 2.952897 3.063635 2.852307 2.161727 3.269229 17 O 1.214137 2.302205 3.094041 3.271816 4.629392 18 C 1.521254 2.428464 3.821312 4.666774 6.019211 19 H 2.143025 2.955831 4.219128 4.945452 6.294443 20 H 2.134280 3.278567 4.648091 5.380899 6.753521 21 H 2.195998 2.572594 3.970934 5.063152 6.322607 22 H 2.001091 1.008840 2.025168 3.330035 4.406620 6 7 8 9 10 6 C 0.000000 7 C 1.389114 0.000000 8 C 2.390137 1.382938 0.000000 9 H 3.372122 2.134776 1.085496 0.000000 10 H 2.156622 1.083161 2.139865 2.453155 0.000000 11 H 1.083002 2.154964 3.379490 4.276264 2.501150 12 H 2.133942 3.369887 3.816992 4.902338 4.276487 13 C 3.793618 4.331095 3.850356 4.731684 5.413461 14 H 3.906125 4.737680 4.539988 5.513637 5.793960 15 H 4.447424 4.922423 4.339926 5.137080 5.994874 16 H 4.470720 4.827911 4.163485 4.913568 5.885671 17 O 5.577625 5.475878 4.382899 4.732407 6.442970 18 C 6.626254 6.062044 4.712773 4.556021 6.821131 19 H 6.958820 6.457595 5.150871 5.049559 7.234156 20 H 7.434780 6.925443 5.589706 5.441913 7.699077 21 H 6.713221 5.939193 4.556800 4.153805 6.556820 22 H 4.621210 3.801346 2.425529 2.156568 4.454155 11 12 13 14 15 11 H 0.000000 12 H 2.457508 0.000000 13 C 4.631128 2.625992 0.000000 14 H 4.542025 2.213344 1.090970 0.000000 15 H 5.285547 3.285379 1.088231 1.775860 0.000000 16 H 5.353655 3.486775 1.091102 1.764110 1.744006 17 O 6.599447 5.146910 2.816076 3.835332 2.295780 18 C 7.708963 6.777445 4.640244 5.696134 4.499107 19 H 8.027797 6.993881 4.766110 5.743797 4.776133 20 H 8.512486 7.448275 5.186460 6.228345 4.834143 21 H 7.786809 7.192804 5.324699 6.393949 5.266027 22 H 5.681193 5.377501 4.072291 5.076808 4.306635 16 17 18 19 20 16 H 0.000000 17 O 2.658092 0.000000 18 C 4.133775 2.390264 0.000000 19 H 4.037484 2.896193 1.093123 0.000000 20 H 4.727868 2.554845 1.088181 1.767012 0.000000 21 H 4.892462 3.253628 1.091948 1.769187 1.779615 22 H 3.880743 3.128047 2.426389 2.907886 3.387829 21 22 21 H 0.000000 22 H 2.155474 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3145722 0.7379895 0.5765725 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.8676576460 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.09D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.10D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.001368 -0.008020 0.001054 Rot= 0.999999 0.001048 -0.000115 0.000238 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717581486 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553178 -0.006786649 0.001303804 2 7 0.000619667 0.014542882 -0.002342554 3 6 -0.000013622 -0.013680568 0.001428711 4 6 -0.000160854 0.005822966 -0.000377504 5 6 0.000013419 -0.000002549 0.000000696 6 6 -0.000004650 0.000005177 -0.000006214 7 6 -0.000004518 -0.000008104 0.000004823 8 6 -0.000004641 -0.000013908 0.000000582 9 1 0.000000455 -0.000000128 -0.000003528 10 1 -0.000000913 0.000000086 -0.000000026 11 1 -0.000000644 0.000002372 0.000001951 12 1 -0.000000924 -0.000003552 0.000002676 13 6 0.000030318 -0.000009352 0.000000247 14 1 0.000000214 0.000006490 0.000001727 15 1 -0.000001439 0.000006986 0.000009260 16 1 0.000005506 0.000010348 -0.000001982 17 8 0.000020331 0.000080529 -0.000046074 18 6 -0.000041499 -0.000217125 0.000128379 19 1 0.000038496 0.000085524 -0.000015814 20 1 0.000071477 0.000096973 -0.000017080 21 1 -0.000034113 0.000082538 -0.000063484 22 1 0.000021111 -0.000020935 -0.000008596 ------------------------------------------------------------------- Cartesian Forces: Max 0.014542882 RMS 0.002721462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005622677 RMS 0.000828560 Search for a local minimum. Step number 17 out of a maximum of 112 on scan point 2 out of 41 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 11 12 13 14 15 16 17 DE= -1.15D-05 DEPred=-1.01D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.8643D+00 4.2061D-01 Trust test= 1.14D+00 RLast= 1.40D-01 DXMaxT set to 1.11D+00 ITU= 1 0 0 0 1 1 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00032 0.00220 0.00598 0.01543 0.01966 Eigenvalues --- 0.02165 0.02174 0.02188 0.02206 0.02229 Eigenvalues --- 0.02259 0.02353 0.02997 0.04812 0.06756 Eigenvalues --- 0.07030 0.07164 0.08015 0.15143 0.15483 Eigenvalues --- 0.15910 0.15969 0.15989 0.16056 0.16142 Eigenvalues --- 0.16210 0.16227 0.16531 0.17038 0.18588 Eigenvalues --- 0.21993 0.22810 0.23831 0.24949 0.27422 Eigenvalues --- 0.28317 0.31459 0.32287 0.33364 0.34219 Eigenvalues --- 0.34560 0.34683 0.34892 0.35109 0.35522 Eigenvalues --- 0.35581 0.35629 0.36104 0.36337 0.40471 Eigenvalues --- 0.43044 0.46234 0.46684 0.47048 0.47319 Eigenvalues --- 0.49473 0.50555 0.95468 1.082171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.19895448D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86606 -0.81503 -0.14751 0.03204 0.06444 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01673650 RMS(Int)= 0.00037489 Iteration 2 RMS(Cart)= 0.00039334 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60793 0.00001 0.00024 0.00003 0.00027 2.60820 R2 2.29439 0.00001 -0.00002 -0.00002 -0.00004 2.29434 R3 2.87475 -0.00003 -0.00026 -0.00004 -0.00030 2.87445 R4 2.69256 0.00005 -0.00001 0.00001 0.00000 2.69257 R5 1.90643 -0.00003 0.00012 0.00001 0.00013 1.90657 R6 2.66256 0.00001 -0.00003 -0.00001 -0.00003 2.66253 R7 2.65241 -0.00002 -0.00001 -0.00001 -0.00001 2.65240 R8 2.64802 0.00002 0.00000 0.00002 0.00002 2.64804 R9 2.85042 0.00000 -0.00006 0.00000 -0.00005 2.85036 R10 2.61944 0.00002 -0.00000 -0.00000 -0.00000 2.61943 R11 2.04877 -0.00000 0.00001 -0.00001 0.00000 2.04877 R12 2.62504 0.00002 0.00004 0.00000 0.00004 2.62508 R13 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R14 2.61337 -0.00001 -0.00000 -0.00000 -0.00000 2.61337 R15 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R16 2.05129 -0.00000 -0.00001 -0.00000 -0.00002 2.05127 R17 2.06164 0.00000 -0.00002 -0.00000 -0.00002 2.06162 R18 2.05646 -0.00001 0.00001 -0.00001 0.00000 2.05646 R19 2.06188 0.00001 0.00011 0.00002 0.00013 2.06202 R20 2.06570 0.00009 0.00051 0.00007 0.00057 2.06628 R21 2.05636 -0.00007 -0.00060 -0.00003 -0.00063 2.05573 R22 2.06348 -0.00002 0.00019 -0.00002 0.00017 2.06365 A1 2.18141 0.00001 -0.00029 -0.00000 -0.00029 2.18112 A2 1.98209 0.00003 -0.00105 -0.00005 -0.00110 1.98099 A3 2.11896 -0.00005 0.00146 0.00005 0.00152 2.12047 A4 2.34722 0.00018 -0.00056 -0.00002 -0.00058 2.34664 A5 1.96990 0.00048 -0.00004 -0.00004 -0.00009 1.96982 A6 1.94594 -0.00014 -0.00001 0.00007 0.00006 1.94600 A7 2.21982 0.00008 -0.00023 -0.00005 -0.00027 2.21955 A8 1.97793 -0.00007 0.00016 0.00003 0.00020 1.97813 A9 2.08427 0.00008 0.00004 0.00001 0.00005 2.08433 A10 2.04050 -0.00007 0.00004 -0.00000 0.00004 2.04054 A11 2.18897 0.00011 -0.00021 -0.00000 -0.00021 2.18876 A12 2.04962 -0.00004 0.00014 0.00000 0.00015 2.04976 A13 2.15512 0.00000 -0.00007 -0.00001 -0.00008 2.15503 A14 2.05099 0.00001 0.00004 0.00002 0.00006 2.05104 A15 2.07685 -0.00001 0.00003 -0.00001 0.00003 2.07687 A16 2.07551 0.00001 0.00004 0.00001 0.00004 2.07556 A17 2.09892 -0.00001 -0.00001 0.00000 -0.00001 2.09892 A18 2.10862 -0.00001 -0.00003 -0.00001 -0.00004 2.10859 A19 2.07930 -0.00001 0.00002 -0.00000 0.00002 2.07931 A20 2.11117 0.00001 -0.00003 0.00000 -0.00003 2.11114 A21 2.09259 -0.00000 0.00001 0.00000 0.00001 2.09261 A22 2.13116 -0.00004 -0.00007 0.00000 -0.00006 2.13110 A23 2.07076 0.00001 -0.00002 -0.00003 -0.00005 2.07071 A24 2.08109 0.00002 0.00009 0.00003 0.00011 2.08121 A25 1.90794 -0.00000 0.00011 0.00001 0.00012 1.90806 A26 1.96353 -0.00000 0.00001 -0.00002 -0.00001 1.96352 A27 1.94637 0.00000 -0.00012 -0.00000 -0.00013 1.94624 A28 1.90516 0.00001 0.00013 0.00001 0.00014 1.90530 A29 1.88305 -0.00001 -0.00017 -0.00004 -0.00021 1.88284 A30 1.85541 0.00000 0.00003 0.00005 0.00008 1.85549 A31 1.90261 -0.00011 0.00108 -0.00012 0.00096 1.90357 A32 1.89568 -0.00002 0.00016 0.00018 0.00034 1.89601 A33 1.97803 0.00017 -0.00184 -0.00012 -0.00196 1.97607 A34 1.88855 -0.00001 0.00136 0.00004 0.00140 1.88994 A35 1.88718 -0.00005 -0.00131 -0.00011 -0.00142 1.88576 A36 1.90991 0.00001 0.00070 0.00015 0.00084 1.91076 D1 0.34498 -0.00155 0.00514 0.00012 0.00526 0.35024 D2 -3.03536 0.00150 0.00155 0.00022 0.00177 -3.03359 D3 -2.83722 -0.00143 0.00861 0.00013 0.00874 -2.82849 D4 0.06562 0.00162 0.00501 0.00023 0.00524 0.07086 D5 1.63517 -0.00006 -0.05527 -0.00012 -0.05539 1.57979 D6 -2.59387 -0.00014 -0.05294 -0.00004 -0.05298 -2.64685 D7 -0.46734 -0.00003 -0.05316 0.00019 -0.05297 -0.52031 D8 -1.54540 0.00006 -0.05198 -0.00011 -0.05209 -1.59750 D9 0.50874 -0.00003 -0.04966 -0.00004 -0.04969 0.45905 D10 2.63527 0.00009 -0.04988 0.00020 -0.04968 2.58559 D11 0.15708 0.00562 0.00000 0.00000 -0.00000 0.15708 D12 -2.93192 0.00370 0.00038 0.00008 0.00046 -2.93146 D13 -2.74813 0.00254 0.00356 -0.00008 0.00347 -2.74466 D14 0.44606 0.00062 0.00395 -0.00001 0.00394 0.44999 D15 -3.06360 -0.00116 0.00041 -0.00011 0.00030 -3.06330 D16 0.17804 -0.00120 0.00068 -0.00010 0.00058 0.17862 D17 0.02255 0.00087 0.00000 -0.00019 -0.00018 0.02236 D18 -3.01900 0.00083 0.00028 -0.00018 0.00010 -3.01891 D19 3.08893 0.00088 -0.00022 0.00010 -0.00011 3.08881 D20 -0.03294 0.00102 -0.00011 0.00004 -0.00008 -0.03302 D21 -0.00457 -0.00088 0.00014 0.00018 0.00032 -0.00425 D22 -3.12643 -0.00074 0.00025 0.00011 0.00036 -3.12608 D23 -0.01488 -0.00036 -0.00016 0.00012 -0.00003 -0.01491 D24 -3.13278 -0.00022 -0.00008 0.00004 -0.00004 -3.13282 D25 3.03488 -0.00032 -0.00043 0.00012 -0.00031 3.03457 D26 -0.08303 -0.00018 -0.00035 0.00004 -0.00031 -0.08334 D27 2.87140 0.00002 0.00044 -0.00004 0.00040 2.87180 D28 -1.29226 0.00002 0.00069 -0.00003 0.00066 -1.29160 D29 0.79067 0.00002 0.00065 0.00001 0.00066 0.79133 D30 -0.16968 -0.00002 0.00072 -0.00003 0.00069 -0.16899 D31 1.94985 -0.00002 0.00097 -0.00003 0.00094 1.95079 D32 -2.25041 -0.00001 0.00093 0.00001 0.00094 -2.24947 D33 -0.01161 -0.00017 0.00016 -0.00004 0.00013 -0.01148 D34 -3.13649 0.00007 0.00008 -0.00002 0.00006 -3.13642 D35 3.10597 -0.00032 0.00008 0.00004 0.00013 3.10610 D36 -0.01891 -0.00007 0.00000 0.00006 0.00007 -0.01884 D37 0.03000 0.00020 -0.00001 0.00002 0.00001 0.03001 D38 -3.12840 0.00029 -0.00012 0.00000 -0.00011 -3.12852 D39 -3.12840 -0.00005 0.00007 -0.00000 0.00007 -3.12833 D40 -0.00362 0.00004 -0.00003 -0.00002 -0.00005 -0.00367 D41 -0.02245 0.00033 -0.00014 -0.00009 -0.00023 -0.02267 D42 3.09931 0.00019 -0.00025 -0.00002 -0.00027 3.09904 D43 3.13578 0.00024 -0.00004 -0.00007 -0.00011 3.13567 D44 -0.02566 0.00009 -0.00014 -0.00000 -0.00015 -0.02580 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.089665 0.001800 NO RMS Displacement 0.016739 0.001200 NO Predicted change in Energy=-3.609377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225423 -0.356823 -0.034167 2 7 0 0.013407 -0.108616 1.302359 3 6 0 1.185698 -0.026400 2.108061 4 6 0 2.523621 -0.021913 1.666380 5 6 0 3.517664 -0.030186 2.654005 6 6 0 3.245160 -0.025055 4.013089 7 6 0 1.921208 0.002971 4.432683 8 6 0 0.914097 -0.011327 3.485037 9 1 0 -0.120982 -0.029769 3.811460 10 1 0 1.670863 0.019930 5.486382 11 1 0 4.055057 -0.027110 4.732090 12 1 0 4.550656 -0.018393 2.325070 13 6 0 2.969939 0.114069 0.232009 14 1 0 4.032582 0.359677 0.206319 15 1 0 2.798729 -0.792473 -0.345155 16 1 0 2.429436 0.910901 -0.281383 17 8 0 0.550722 -0.905524 -0.789546 18 6 0 -1.607108 0.081603 -0.495094 19 1 0 -1.553708 1.113691 -0.852197 20 1 0 -1.913719 -0.551303 -1.325054 21 1 0 -2.359351 0.035568 0.295197 22 1 0 -0.791459 0.266482 1.781309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380198 0.000000 3 C 2.586422 1.424845 0.000000 4 C 3.249810 2.537953 1.408950 0.000000 5 C 4.619919 3.756716 2.395022 1.401282 0.000000 6 C 5.341844 4.218918 2.805444 2.455132 1.386144 7 C 4.968926 3.667572 2.438382 2.831246 2.390285 8 C 3.715194 2.363216 1.403587 2.428619 2.733044 9 H 3.860922 2.513934 2.146857 3.405196 3.818304 10 H 5.849299 4.502192 3.413295 3.914251 3.381648 11 H 6.414703 5.301380 3.888283 3.426937 2.146447 12 H 5.337739 4.651957 3.371957 2.131373 1.084163 13 C 3.240822 3.152193 2.592839 1.508347 2.487343 14 H 4.324559 4.192180 3.445349 2.134093 2.531463 15 H 3.071155 3.307564 3.034304 2.171571 3.176934 16 H 2.952374 3.063470 2.852167 2.161664 3.269004 17 O 1.214113 2.302138 3.093894 3.271800 4.628932 18 C 1.521094 2.427569 3.819404 4.663219 6.016029 19 H 2.143811 2.931210 4.191334 4.925184 6.270623 20 H 2.134141 3.288325 4.654910 5.377632 6.753102 21 H 2.194562 2.581694 3.982172 5.072166 6.333056 22 H 2.001215 1.008911 2.025265 3.329586 4.406603 6 7 8 9 10 6 C 0.000000 7 C 1.389134 0.000000 8 C 2.390164 1.382936 0.000000 9 H 3.372179 2.134838 1.085487 0.000000 10 H 2.156624 1.083163 2.139872 2.453271 0.000000 11 H 1.083005 2.154962 3.379500 4.276315 2.501110 12 H 2.133957 3.369938 3.817084 4.902416 4.276514 13 C 3.793635 4.331032 3.850246 4.731485 5.413399 14 H 3.906348 4.737858 4.540109 5.513693 5.794154 15 H 4.447755 4.922450 4.339631 5.136524 5.994907 16 H 4.470337 4.827531 4.163253 4.913335 5.885268 17 O 5.576785 5.474968 4.382202 4.731532 6.441930 18 C 6.624168 6.061204 4.712383 4.557125 6.821067 19 H 6.927979 6.421736 5.115400 5.010978 7.195259 20 H 7.442227 6.940131 5.605809 5.465316 7.718238 21 H 6.725841 5.953406 4.570858 4.168773 6.572006 22 H 4.621702 3.802340 2.426682 2.158429 4.455489 11 12 13 14 15 11 H 0.000000 12 H 2.457527 0.000000 13 C 4.631213 2.626235 0.000000 14 H 4.542325 2.213694 1.090960 0.000000 15 H 5.286072 3.286114 1.088233 1.775942 0.000000 16 H 5.353262 3.486654 1.091171 1.764023 1.744112 17 O 6.598518 5.146582 2.817048 3.836122 2.294297 18 C 7.706840 6.773579 4.634554 5.689940 4.494206 19 H 7.996495 6.974230 4.757954 5.735471 4.778520 20 H 8.519980 7.442817 5.168876 6.207535 4.819287 21 H 7.799652 7.202186 5.330243 6.400762 5.263220 22 H 5.681727 5.377269 4.070832 5.075496 4.304961 16 17 18 19 20 16 H 0.000000 17 O 2.662179 0.000000 18 C 4.126390 2.391098 0.000000 19 H 4.028944 2.917153 1.093426 0.000000 20 H 4.700030 2.546705 1.087848 1.767882 0.000000 21 H 4.902156 3.245127 1.092039 1.768594 1.779949 22 H 3.878678 3.127994 2.425176 2.869520 3.402607 21 22 21 H 0.000000 22 H 2.172587 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3144630 0.7381200 0.5769579 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.9034329500 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.08D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.14D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.001317 -0.007686 0.001049 Rot= 0.999999 0.000991 -0.000109 0.000220 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717584376 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412664 -0.006509757 0.001267479 2 7 0.000641673 0.014471782 -0.002382664 3 6 -0.000062770 -0.013792967 0.001491414 4 6 -0.000152234 0.005849857 -0.000386337 5 6 0.000000860 -0.000000644 0.000001913 6 6 0.000001629 0.000001109 -0.000001573 7 6 -0.000002455 -0.000000690 0.000000517 8 6 0.000002272 0.000001399 0.000003632 9 1 -0.000000410 -0.000000776 -0.000000881 10 1 -0.000000497 -0.000000508 -0.000000045 11 1 -0.000000376 0.000000734 0.000000357 12 1 0.000000066 0.000000049 0.000000556 13 6 -0.000001373 0.000001408 0.000000430 14 1 0.000000361 -0.000000420 -0.000000248 15 1 0.000000262 -0.000002638 0.000001274 16 1 0.000001879 0.000000625 0.000000244 17 8 -0.000007581 -0.000009322 0.000010930 18 6 0.000003516 0.000012321 -0.000014579 19 1 -0.000003801 -0.000006919 0.000000750 20 1 -0.000007058 -0.000010409 0.000004742 21 1 0.000003655 -0.000003343 0.000005563 22 1 -0.000004955 -0.000000892 -0.000003477 ------------------------------------------------------------------- Cartesian Forces: Max 0.014471782 RMS 0.002715119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005630834 RMS 0.000828910 Search for a local minimum. Step number 18 out of a maximum of 112 on scan point 2 out of 41 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 11 13 14 15 16 17 18 DE= -2.89D-06 DEPred=-3.61D-06 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.8643D+00 3.8551D-01 Trust test= 8.01D-01 RLast= 1.29D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 0 0 1 1 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00040 0.00205 0.00597 0.01509 0.01962 Eigenvalues --- 0.02157 0.02171 0.02187 0.02205 0.02229 Eigenvalues --- 0.02256 0.02349 0.03006 0.04775 0.06717 Eigenvalues --- 0.07016 0.07170 0.07984 0.15138 0.15481 Eigenvalues --- 0.15894 0.15963 0.15980 0.16049 0.16144 Eigenvalues --- 0.16210 0.16225 0.16528 0.16959 0.18542 Eigenvalues --- 0.21993 0.22809 0.23832 0.24935 0.27409 Eigenvalues --- 0.28392 0.31466 0.32286 0.33377 0.34202 Eigenvalues --- 0.34560 0.34685 0.34875 0.35108 0.35522 Eigenvalues --- 0.35584 0.35630 0.36105 0.36336 0.40456 Eigenvalues --- 0.43043 0.46229 0.46674 0.47047 0.47320 Eigenvalues --- 0.49480 0.50499 0.95430 1.067611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.26522136D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80221 0.20908 -0.01130 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00310036 RMS(Int)= 0.00001304 Iteration 2 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60820 0.00001 -0.00005 0.00002 -0.00003 2.60817 R2 2.29434 -0.00001 0.00001 -0.00000 0.00000 2.29435 R3 2.87445 0.00000 0.00006 -0.00002 0.00004 2.87449 R4 2.69257 -0.00000 -0.00000 0.00000 0.00000 2.69257 R5 1.90657 0.00000 -0.00002 -0.00000 -0.00003 1.90654 R6 2.66253 -0.00003 0.00001 -0.00001 0.00000 2.66253 R7 2.65240 -0.00002 0.00000 0.00000 0.00001 2.65240 R8 2.64804 0.00000 -0.00000 0.00001 0.00000 2.64804 R9 2.85036 -0.00000 0.00001 -0.00000 0.00001 2.85037 R10 2.61943 0.00002 0.00000 -0.00000 -0.00000 2.61943 R11 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R12 2.62508 0.00003 -0.00001 0.00000 -0.00000 2.62508 R13 2.04658 0.00000 -0.00000 0.00000 -0.00000 2.04658 R14 2.61337 -0.00000 0.00000 -0.00000 -0.00000 2.61337 R15 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R16 2.05127 -0.00000 0.00000 -0.00000 0.00000 2.05127 R17 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R18 2.05646 0.00000 -0.00000 0.00000 0.00000 2.05647 R19 2.06202 -0.00000 -0.00002 -0.00000 -0.00003 2.06199 R20 2.06628 -0.00001 -0.00011 0.00003 -0.00008 2.06620 R21 2.05573 0.00000 0.00012 -0.00002 0.00010 2.05583 R22 2.06365 0.00000 -0.00003 -0.00001 -0.00004 2.06362 A1 2.18112 -0.00000 0.00005 -0.00001 0.00005 2.18117 A2 1.98099 -0.00000 0.00021 0.00001 0.00022 1.98120 A3 2.12047 0.00001 -0.00028 0.00000 -0.00028 2.12019 A4 2.34664 0.00017 0.00011 -0.00001 0.00010 2.34674 A5 1.96982 0.00049 0.00002 -0.00003 -0.00001 1.96980 A6 1.94600 -0.00012 -0.00001 0.00003 0.00002 1.94602 A7 2.21955 -0.00002 0.00005 0.00000 0.00005 2.21960 A8 1.97813 0.00001 -0.00004 -0.00001 -0.00004 1.97808 A9 2.08433 0.00009 -0.00001 0.00000 -0.00001 2.08432 A10 2.04054 -0.00006 -0.00001 -0.00000 -0.00001 2.04053 A11 2.18876 0.00006 0.00004 0.00002 0.00006 2.18882 A12 2.04976 0.00000 -0.00003 -0.00002 -0.00004 2.04972 A13 2.15503 -0.00000 0.00002 0.00000 0.00002 2.15505 A14 2.05104 0.00001 -0.00001 -0.00000 -0.00001 2.05103 A15 2.07687 -0.00000 -0.00000 -0.00000 -0.00001 2.07687 A16 2.07556 0.00001 -0.00001 0.00000 -0.00001 2.07555 A17 2.09892 -0.00001 0.00000 0.00000 0.00000 2.09892 A18 2.10859 -0.00001 0.00001 -0.00000 0.00000 2.10859 A19 2.07931 -0.00000 -0.00000 -0.00000 -0.00001 2.07931 A20 2.11114 0.00000 0.00001 0.00000 0.00001 2.11115 A21 2.09261 -0.00000 -0.00000 0.00000 0.00000 2.09261 A22 2.13110 -0.00005 0.00001 0.00000 0.00001 2.13111 A23 2.07071 0.00002 0.00001 -0.00001 0.00000 2.07071 A24 2.08121 0.00003 -0.00002 0.00001 -0.00002 2.08119 A25 1.90806 0.00000 -0.00002 0.00000 -0.00002 1.90804 A26 1.96352 -0.00000 0.00000 -0.00002 -0.00002 1.96350 A27 1.94624 0.00000 0.00002 0.00002 0.00004 1.94628 A28 1.90530 0.00000 -0.00003 -0.00000 -0.00003 1.90527 A29 1.88284 -0.00000 0.00004 -0.00001 0.00003 1.88287 A30 1.85549 0.00000 -0.00002 0.00002 0.00000 1.85549 A31 1.90357 0.00001 -0.00018 -0.00011 -0.00028 1.90329 A32 1.89601 0.00000 -0.00006 0.00002 -0.00004 1.89597 A33 1.97607 -0.00002 0.00037 0.00011 0.00047 1.97654 A34 1.88994 0.00000 -0.00026 -0.00003 -0.00029 1.88965 A35 1.88576 0.00000 0.00027 -0.00006 0.00020 1.88596 A36 1.91076 -0.00000 -0.00016 0.00006 -0.00010 1.91066 D1 0.35024 -0.00153 -0.00098 0.00015 -0.00083 0.34941 D2 -3.03359 0.00154 -0.00033 0.00010 -0.00023 -3.03382 D3 -2.82849 -0.00155 -0.00163 0.00030 -0.00133 -2.82981 D4 0.07086 0.00152 -0.00098 0.00026 -0.00072 0.07014 D5 1.57979 0.00001 0.01028 -0.00005 0.01022 1.59001 D6 -2.64685 0.00002 0.00983 -0.00014 0.00969 -2.63716 D7 -0.52031 0.00001 0.00982 0.00003 0.00985 -0.51046 D8 -1.59750 -0.00001 0.00966 0.00009 0.00976 -1.58774 D9 0.45905 0.00000 0.00921 0.00001 0.00923 0.46828 D10 2.58559 -0.00001 0.00921 0.00018 0.00939 2.59497 D11 0.15708 0.00563 0.00000 0.00000 0.00000 0.15708 D12 -2.93146 0.00369 -0.00009 0.00005 -0.00005 -2.93150 D13 -2.74466 0.00253 -0.00064 0.00005 -0.00059 -2.74525 D14 0.44999 0.00059 -0.00074 0.00010 -0.00064 0.44935 D15 -3.06330 -0.00118 -0.00006 0.00001 -0.00005 -3.06334 D16 0.17862 -0.00122 -0.00011 0.00002 -0.00009 0.17852 D17 0.02236 0.00087 0.00004 -0.00003 0.00000 0.02237 D18 -3.01891 0.00082 -0.00002 -0.00002 -0.00004 -3.01895 D19 3.08881 0.00089 0.00002 -0.00001 0.00001 3.08882 D20 -0.03302 0.00103 0.00002 0.00000 0.00002 -0.03300 D21 -0.00425 -0.00089 -0.00006 0.00003 -0.00004 -0.00428 D22 -3.12608 -0.00074 -0.00007 0.00004 -0.00003 -3.12610 D23 -0.01491 -0.00036 0.00001 0.00000 0.00001 -0.01490 D24 -3.13282 -0.00022 0.00001 0.00001 0.00002 -3.13280 D25 3.03457 -0.00032 0.00006 -0.00000 0.00006 3.03463 D26 -0.08334 -0.00018 0.00006 0.00001 0.00007 -0.08327 D27 2.87180 0.00002 -0.00007 0.00003 -0.00003 2.87177 D28 -1.29160 0.00002 -0.00011 0.00002 -0.00010 -1.29170 D29 0.79133 0.00002 -0.00012 0.00003 -0.00008 0.79124 D30 -0.16899 -0.00002 -0.00012 0.00004 -0.00008 -0.16907 D31 1.95079 -0.00002 -0.00017 0.00002 -0.00015 1.95065 D32 -2.24947 -0.00002 -0.00017 0.00004 -0.00013 -2.24960 D33 -0.01148 -0.00018 -0.00002 0.00003 0.00001 -0.01147 D34 -3.13642 0.00007 -0.00001 0.00002 0.00000 -3.13642 D35 3.10610 -0.00032 -0.00002 0.00002 0.00000 3.10610 D36 -0.01884 -0.00007 -0.00001 0.00001 -0.00001 -0.01885 D37 0.03001 0.00020 -0.00000 -0.00004 -0.00004 0.02996 D38 -3.12852 0.00029 0.00002 -0.00003 -0.00001 -3.12853 D39 -3.12833 -0.00005 -0.00001 -0.00002 -0.00004 -3.12837 D40 -0.00367 0.00004 0.00001 -0.00001 -0.00000 -0.00367 D41 -0.02267 0.00033 0.00004 0.00001 0.00006 -0.02262 D42 3.09904 0.00019 0.00005 -0.00001 0.00005 3.09909 D43 3.13567 0.00024 0.00002 0.00000 0.00003 3.13569 D44 -0.02580 0.00010 0.00003 -0.00001 0.00001 -0.02579 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.016810 0.001800 NO RMS Displacement 0.003100 0.001200 NO Predicted change in Energy=-1.383757D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225303 -0.355621 -0.034457 2 7 0 0.013583 -0.108088 1.302169 3 6 0 1.185829 -0.026288 2.107981 4 6 0 2.523802 -0.021605 1.666453 5 6 0 3.517725 -0.030321 2.654197 6 6 0 3.245077 -0.025809 4.013253 7 6 0 1.921080 0.002006 4.432711 8 6 0 0.914083 -0.011828 3.484939 9 1 0 -0.121032 -0.030391 3.811246 10 1 0 1.670610 0.018475 5.486387 11 1 0 4.054896 -0.028181 4.732341 12 1 0 4.550753 -0.018363 2.325383 13 6 0 2.970366 0.114959 0.232209 14 1 0 4.033007 0.360620 0.206823 15 1 0 2.799344 -0.791396 -0.345310 16 1 0 2.429916 0.911920 -0.281010 17 8 0 0.551086 -0.903238 -0.790375 18 6 0 -1.607608 0.081317 -0.495000 19 1 0 -1.553146 1.110150 -0.861093 20 1 0 -1.917606 -0.557885 -1.318922 21 1 0 -2.357961 0.043293 0.297484 22 1 0 -0.791413 0.266275 1.781444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380184 0.000000 3 C 2.586463 1.424846 0.000000 4 C 3.249960 2.537988 1.408950 0.000000 5 C 4.620058 3.756732 2.395017 1.401284 0.000000 6 C 5.341935 4.218922 2.805453 2.455143 1.386142 7 C 4.968948 3.667554 2.438393 2.831257 2.390278 8 C 3.715177 2.363186 1.403591 2.428617 2.733025 9 H 3.860839 2.513886 2.146861 3.405196 3.818286 10 H 5.849287 4.502159 3.413304 3.914262 3.381644 11 H 6.414801 5.301384 3.888292 3.426946 2.146448 12 H 5.337911 4.651981 3.371949 2.131368 1.084163 13 C 3.241119 3.152321 2.592883 1.508351 2.487315 14 H 4.324860 4.192283 3.445362 2.134084 2.531401 15 H 3.071647 3.307803 3.034379 2.171565 3.176846 16 H 2.952563 3.063582 2.852238 2.161687 3.269034 17 O 1.214116 2.302154 3.093931 3.271832 4.629039 18 C 1.521112 2.427746 3.819736 4.663799 6.016556 19 H 2.143590 2.935719 4.196293 4.928576 6.274685 20 H 2.134163 3.286629 4.653770 5.378305 6.753283 21 H 2.194891 2.580025 3.980099 5.070493 6.331129 22 H 2.001182 1.008895 2.025267 3.329677 4.406624 6 7 8 9 10 6 C 0.000000 7 C 1.389132 0.000000 8 C 2.390156 1.382934 0.000000 9 H 3.372168 2.134827 1.085488 0.000000 10 H 2.156625 1.083162 2.139871 2.453256 0.000000 11 H 1.083004 2.154962 3.379495 4.276306 2.501116 12 H 2.133952 3.369930 3.817065 4.902398 4.276509 13 C 3.793623 4.331048 3.850276 4.731529 5.413415 14 H 3.906286 4.737823 4.540093 5.513691 5.794116 15 H 4.447682 4.922430 4.339671 5.136602 5.994883 16 H 4.470404 4.827631 4.163343 4.913435 5.885377 17 O 5.576945 5.475123 4.382315 4.731651 6.442098 18 C 6.624529 6.061375 4.712485 4.556989 6.821119 19 H 6.933441 6.428265 5.121918 5.018220 7.202421 20 H 7.441001 6.937599 5.603010 5.461187 7.714903 21 H 6.723522 5.950798 4.568279 4.166030 6.569225 22 H 4.621638 3.802193 2.426510 2.158128 4.455285 11 12 13 14 15 11 H 0.000000 12 H 2.457523 0.000000 13 C 4.631186 2.626171 0.000000 14 H 4.542241 2.213591 1.090963 0.000000 15 H 5.285967 3.285972 1.088235 1.775926 0.000000 16 H 5.353320 3.486640 1.091158 1.764033 1.744103 17 O 6.598696 5.146677 2.816969 3.836080 2.294614 18 C 7.707207 6.774209 4.635494 5.690966 4.495026 19 H 8.002027 6.977446 4.758978 5.736492 4.777665 20 H 8.518753 7.443904 5.172136 6.211388 4.822040 21 H 7.797294 7.200451 5.329208 6.399483 5.263809 22 H 5.681655 5.377325 4.071118 5.075761 4.305262 16 17 18 19 20 16 H 0.000000 17 O 2.661625 0.000000 18 C 4.127625 2.390932 0.000000 19 H 4.029960 2.913164 1.093384 0.000000 20 H 4.705160 2.548151 1.087899 1.767704 0.000000 21 H 4.900299 3.246831 1.092019 1.768675 1.779915 22 H 3.879115 3.127989 2.425404 2.876693 3.399974 21 22 21 H 0.000000 22 H 2.169316 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3144776 0.7380906 0.5768922 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.8962906186 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.08D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.13D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000187 0.001250 -0.000141 Rot= 1.000000 -0.000173 0.000016 -0.000046 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(RB3LYP) = -479.717584505 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432154 -0.006553313 0.001283933 2 7 0.000634896 0.014482977 -0.002386209 3 6 -0.000057534 -0.013777801 0.001481392 4 6 -0.000149558 0.005847638 -0.000382405 5 6 0.000001608 0.000001005 0.000001311 6 6 0.000000268 -0.000000473 -0.000001136 7 6 -0.000002094 0.000000442 0.000000599 8 6 0.000000787 -0.000002218 0.000002418 9 1 -0.000000266 -0.000000302 -0.000000845 10 1 -0.000000631 -0.000000052 -0.000000081 11 1 -0.000000299 0.000000481 0.000000384 12 1 -0.000000092 -0.000000572 0.000000963 13 6 0.000002638 -0.000004997 -0.000000793 14 1 -0.000000447 0.000000585 0.000000184 15 1 -0.000000833 0.000000581 0.000001400 16 1 0.000000177 0.000002586 -0.000000189 17 8 0.000000313 0.000004762 0.000000421 18 6 -0.000002441 -0.000015961 0.000004136 19 1 0.000002261 0.000005517 -0.000001064 20 1 0.000003561 0.000004669 -0.000000335 21 1 -0.000000859 0.000006523 -0.000003614 22 1 0.000000699 -0.000002078 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.014482977 RMS 0.002716461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005628332 RMS 0.000828533 Search for a local minimum. Step number 19 out of a maximum of 112 on scan point 2 out of 41 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 11 13 14 15 16 17 18 19 DE= -1.29D-07 DEPred=-1.38D-07 R= 9.34D-01 Trust test= 9.34D-01 RLast= 2.38D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 0 0 0 1 1 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00039 0.00205 0.00597 0.01507 0.01962 Eigenvalues --- 0.02159 0.02171 0.02187 0.02205 0.02229 Eigenvalues --- 0.02255 0.02352 0.02997 0.04841 0.06716 Eigenvalues --- 0.07015 0.07164 0.08042 0.15133 0.15481 Eigenvalues --- 0.15893 0.15963 0.15979 0.16049 0.16146 Eigenvalues --- 0.16209 0.16219 0.16530 0.16987 0.18571 Eigenvalues --- 0.21993 0.22807 0.23831 0.24921 0.27408 Eigenvalues --- 0.28407 0.31467 0.32286 0.33373 0.34199 Eigenvalues --- 0.34560 0.34684 0.34873 0.35124 0.35522 Eigenvalues --- 0.35592 0.35632 0.36118 0.36337 0.40464 Eigenvalues --- 0.43043 0.46230 0.46674 0.47048 0.47321 Eigenvalues --- 0.49470 0.50455 0.95419 1.063561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.19504620D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99598 0.00402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008937 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60817 0.00000 0.00000 0.00001 0.00001 2.60818 R2 2.29435 -0.00000 -0.00000 -0.00000 -0.00000 2.29434 R3 2.87449 -0.00000 -0.00000 -0.00001 -0.00001 2.87448 R4 2.69257 -0.00000 -0.00000 -0.00000 -0.00000 2.69257 R5 1.90654 -0.00000 0.00000 -0.00000 -0.00000 1.90654 R6 2.66253 -0.00002 -0.00000 -0.00000 -0.00000 2.66253 R7 2.65240 -0.00002 -0.00000 0.00000 0.00000 2.65240 R8 2.64804 0.00001 -0.00000 0.00000 0.00000 2.64805 R9 2.85037 0.00000 -0.00000 -0.00000 -0.00000 2.85037 R10 2.61943 0.00003 0.00000 -0.00000 -0.00000 2.61943 R11 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R12 2.62508 0.00003 0.00000 0.00000 0.00000 2.62508 R13 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R14 2.61337 -0.00000 0.00000 -0.00000 -0.00000 2.61337 R15 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R16 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R17 2.06162 -0.00000 -0.00000 -0.00000 -0.00000 2.06162 R18 2.05647 -0.00000 -0.00000 -0.00000 -0.00000 2.05646 R19 2.06199 0.00000 0.00000 0.00001 0.00001 2.06200 R20 2.06620 0.00001 0.00000 0.00001 0.00001 2.06621 R21 2.05583 -0.00000 -0.00000 -0.00001 -0.00001 2.05582 R22 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06361 A1 2.18117 -0.00000 -0.00000 -0.00000 -0.00000 2.18116 A2 1.98120 0.00000 -0.00000 0.00000 0.00000 1.98121 A3 2.12019 -0.00000 0.00000 -0.00000 0.00000 2.12019 A4 2.34674 0.00016 -0.00000 -0.00001 -0.00001 2.34673 A5 1.96980 0.00049 0.00000 0.00000 0.00000 1.96980 A6 1.94602 -0.00013 -0.00000 0.00000 0.00000 1.94602 A7 2.21960 -0.00001 -0.00000 -0.00000 -0.00000 2.21960 A8 1.97808 0.00001 0.00000 0.00000 0.00000 1.97808 A9 2.08432 0.00009 0.00000 0.00000 0.00000 2.08432 A10 2.04053 -0.00006 0.00000 -0.00000 -0.00000 2.04053 A11 2.18882 0.00006 -0.00000 0.00000 0.00000 2.18882 A12 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 A13 2.15505 -0.00001 -0.00000 -0.00000 -0.00000 2.15505 A14 2.05103 0.00001 0.00000 0.00000 0.00000 2.05103 A15 2.07687 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A16 2.07555 0.00001 0.00000 0.00000 0.00000 2.07555 A17 2.09892 -0.00001 -0.00000 -0.00000 -0.00000 2.09892 A18 2.10859 -0.00001 -0.00000 -0.00000 -0.00000 2.10859 A19 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07930 A20 2.11115 0.00001 -0.00000 0.00000 0.00000 2.11115 A21 2.09261 -0.00000 -0.00000 0.00000 0.00000 2.09261 A22 2.13111 -0.00005 -0.00000 0.00000 0.00000 2.13111 A23 2.07071 0.00002 -0.00000 -0.00000 -0.00000 2.07071 A24 2.08119 0.00003 0.00000 0.00000 0.00000 2.08120 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.96350 -0.00000 0.00000 -0.00000 -0.00000 1.96350 A27 1.94628 -0.00000 -0.00000 -0.00001 -0.00001 1.94627 A28 1.90527 0.00000 0.00000 0.00001 0.00001 1.90528 A29 1.88287 -0.00000 -0.00000 -0.00001 -0.00001 1.88286 A30 1.85549 0.00000 -0.00000 0.00001 0.00001 1.85549 A31 1.90329 -0.00001 0.00000 -0.00005 -0.00005 1.90324 A32 1.89597 -0.00000 0.00000 0.00001 0.00001 1.89599 A33 1.97654 0.00001 -0.00000 0.00004 0.00004 1.97657 A34 1.88965 -0.00000 0.00000 -0.00001 -0.00001 1.88964 A35 1.88596 -0.00000 -0.00000 -0.00003 -0.00003 1.88593 A36 1.91066 0.00000 0.00000 0.00003 0.00003 1.91069 D1 0.34941 -0.00153 0.00000 0.00007 0.00008 0.34949 D2 -3.03382 0.00153 0.00000 0.00004 0.00004 -3.03378 D3 -2.82981 -0.00153 0.00001 0.00014 0.00015 -2.82966 D4 0.07014 0.00154 0.00000 0.00011 0.00012 0.07026 D5 1.59001 -0.00000 -0.00004 -0.00003 -0.00007 1.58994 D6 -2.63716 -0.00001 -0.00004 -0.00006 -0.00010 -2.63726 D7 -0.51046 0.00000 -0.00004 0.00001 -0.00003 -0.51049 D8 -1.58774 0.00000 -0.00004 0.00004 -0.00000 -1.58774 D9 0.46828 -0.00000 -0.00004 0.00001 -0.00003 0.46825 D10 2.59497 0.00001 -0.00004 0.00008 0.00004 2.59502 D11 0.15708 0.00563 -0.00000 0.00000 0.00000 0.15708 D12 -2.93150 0.00369 0.00000 0.00003 0.00003 -2.93148 D13 -2.74525 0.00253 0.00000 0.00004 0.00004 -2.74522 D14 0.44935 0.00059 0.00000 0.00006 0.00006 0.44941 D15 -3.06334 -0.00118 0.00000 -0.00001 -0.00001 -3.06335 D16 0.17852 -0.00122 0.00000 -0.00001 -0.00000 0.17852 D17 0.02237 0.00087 -0.00000 -0.00004 -0.00004 0.02233 D18 -3.01895 0.00082 0.00000 -0.00003 -0.00003 -3.01898 D19 3.08882 0.00089 -0.00000 0.00001 0.00001 3.08884 D20 -0.03300 0.00103 -0.00000 0.00001 0.00001 -0.03299 D21 -0.00428 -0.00089 0.00000 0.00004 0.00004 -0.00425 D22 -3.12610 -0.00074 0.00000 0.00003 0.00003 -3.12607 D23 -0.01490 -0.00036 -0.00000 0.00002 0.00002 -0.01488 D24 -3.13280 -0.00022 -0.00000 0.00001 0.00001 -3.13279 D25 3.03463 -0.00032 -0.00000 0.00001 0.00001 3.03464 D26 -0.08327 -0.00018 -0.00000 0.00000 0.00000 -0.08327 D27 2.87177 0.00002 0.00000 0.00010 0.00010 2.87187 D28 -1.29170 0.00002 0.00000 0.00011 0.00011 -1.29159 D29 0.79124 0.00002 0.00000 0.00011 0.00011 0.79136 D30 -0.16907 -0.00002 0.00000 0.00010 0.00010 -0.16897 D31 1.95065 -0.00002 0.00000 0.00012 0.00012 1.95076 D32 -2.24960 -0.00002 0.00000 0.00012 0.00012 -2.24948 D33 -0.01147 -0.00018 -0.00000 0.00000 0.00000 -0.01146 D34 -3.13642 0.00007 -0.00000 0.00000 0.00000 -3.13642 D35 3.10610 -0.00032 -0.00000 0.00002 0.00002 3.10611 D36 -0.01885 -0.00007 0.00000 0.00001 0.00001 -0.01884 D37 0.02996 0.00020 0.00000 -0.00001 -0.00001 0.02996 D38 -3.12853 0.00029 0.00000 -0.00002 -0.00002 -3.12854 D39 -3.12837 -0.00005 0.00000 -0.00001 -0.00001 -3.12837 D40 -0.00367 0.00004 0.00000 -0.00001 -0.00001 -0.00369 D41 -0.02262 0.00033 -0.00000 -0.00001 -0.00001 -0.02263 D42 3.09909 0.00019 -0.00000 -0.00001 -0.00001 3.09908 D43 3.13569 0.00024 -0.00000 -0.00000 -0.00001 3.13569 D44 -0.02579 0.00010 -0.00000 -0.00000 -0.00000 -0.02579 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000398 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-5.845248D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3802 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2141 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5211 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4248 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0089 -DE/DX = 0.0 ! ! R6 R(3,4) 1.409 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4036 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4013 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5084 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3861 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0842 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3891 -DE/DX = 0.0 ! ! R13 R(6,11) 1.083 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3829 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R17 R(13,14) 1.091 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0882 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0912 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0934 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0879 -DE/DX = 0.0 ! ! R22 R(18,21) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,17) 124.9717 -DE/DX = 0.0 ! ! A2 A(2,1,18) 113.5146 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.478 -DE/DX = 0.0 ! ! A4 A(1,2,3) 134.4582 -DE/DX = 0.0002 ! ! A5 A(1,2,22) 112.8614 -DE/DX = 0.0005 ! ! A6 A(3,2,22) 111.4988 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 127.174 -DE/DX = 0.0 ! ! A8 A(2,3,8) 113.3358 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.4226 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 116.9138 -DE/DX = -0.0001 ! ! A11 A(3,4,13) 125.4101 -DE/DX = 0.0001 ! ! A12 A(5,4,13) 117.4402 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.4752 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.5154 -DE/DX = 0.0 ! ! A15 A(6,5,12) 118.9957 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.9204 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.2593 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.8134 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.1354 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.9599 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.8976 -DE/DX = 0.0 ! ! A22 A(3,8,7) 122.1039 -DE/DX = -0.0001 ! ! A23 A(3,8,9) 118.6431 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.2435 -DE/DX = 0.0 ! ! A25 A(4,13,14) 109.3227 -DE/DX = 0.0 ! ! A26 A(4,13,15) 112.5001 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.5137 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.1638 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8804 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.3117 -DE/DX = 0.0 ! ! A31 A(1,18,19) 109.0504 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.6312 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.2473 -DE/DX = 0.0 ! ! A34 A(19,18,20) 108.2691 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.0577 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.4728 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 20.0198 -DE/DX = -0.0015 ! ! D2 D(17,1,2,22) -173.825 -DE/DX = 0.0015 ! ! D3 D(18,1,2,3) -162.1364 -DE/DX = -0.0015 ! ! D4 D(18,1,2,22) 4.0188 -DE/DX = 0.0015 ! ! D5 D(2,1,18,19) 91.1007 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -151.0981 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -29.2472 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -90.971 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 26.8302 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 148.6811 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 9.0002 -DE/DX = 0.0056 ! ! D12 D(1,2,3,8) -167.9627 -DE/DX = 0.0037 ! ! D13 D(22,2,3,4) -157.2913 -DE/DX = 0.0025 ! ! D14 D(22,2,3,8) 25.7459 -DE/DX = 0.0006 ! ! D15 D(2,3,4,5) -175.5166 -DE/DX = -0.0012 ! ! D16 D(2,3,4,13) 10.2287 -DE/DX = -0.0012 ! ! D17 D(8,3,4,5) 1.2815 -DE/DX = 0.0009 ! ! D18 D(8,3,4,13) -172.9731 -DE/DX = 0.0008 ! ! D19 D(2,3,8,7) 176.9765 -DE/DX = 0.0009 ! ! D20 D(2,3,8,9) -1.8906 -DE/DX = 0.001 ! ! D21 D(4,3,8,7) -0.2454 -DE/DX = -0.0009 ! ! D22 D(4,3,8,9) -179.1125 -DE/DX = -0.0007 ! ! D23 D(3,4,5,6) -0.8538 -DE/DX = -0.0004 ! ! D24 D(3,4,5,12) -179.4963 -DE/DX = -0.0002 ! ! D25 D(13,4,5,6) 173.8713 -DE/DX = -0.0003 ! ! D26 D(13,4,5,12) -4.7711 -DE/DX = -0.0002 ! ! D27 D(3,4,13,14) 164.5403 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -74.0089 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 45.3349 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -9.6871 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 111.7638 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -128.8924 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.6571 -DE/DX = -0.0002 ! ! D34 D(4,5,6,11) -179.7035 -DE/DX = 0.0001 ! ! D35 D(12,5,6,7) 177.9663 -DE/DX = -0.0003 ! ! D36 D(12,5,6,11) -1.0801 -DE/DX = -0.0001 ! ! D37 D(5,6,7,8) 1.7169 -DE/DX = 0.0002 ! ! D38 D(5,6,7,10) -179.2515 -DE/DX = 0.0003 ! ! D39 D(11,6,7,8) -179.2422 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) -0.2105 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -1.2959 -DE/DX = 0.0003 ! ! D42 D(6,7,8,9) 177.5646 -DE/DX = 0.0002 ! ! D43 D(10,7,8,3) 179.6619 -DE/DX = 0.0002 ! ! D44 D(10,7,8,9) -1.4775 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02223316 RMS(Int)= 0.01151800 Iteration 2 RMS(Cart)= 0.00067238 RMS(Int)= 0.01151216 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.01151216 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01151216 Iteration 1 RMS(Cart)= 0.01215245 RMS(Int)= 0.00631221 Iteration 2 RMS(Cart)= 0.00666021 RMS(Int)= 0.00705100 Iteration 3 RMS(Cart)= 0.00365260 RMS(Int)= 0.00796924 Iteration 4 RMS(Cart)= 0.00200379 RMS(Int)= 0.00857881 Iteration 5 RMS(Cart)= 0.00109943 RMS(Int)= 0.00893808 Iteration 6 RMS(Cart)= 0.00060328 RMS(Int)= 0.00914172 Iteration 7 RMS(Cart)= 0.00033105 RMS(Int)= 0.00925528 Iteration 8 RMS(Cart)= 0.00018166 RMS(Int)= 0.00931812 Iteration 9 RMS(Cart)= 0.00009969 RMS(Int)= 0.00935275 Iteration 10 RMS(Cart)= 0.00005471 RMS(Int)= 0.00937181 Iteration 11 RMS(Cart)= 0.00003002 RMS(Int)= 0.00938228 Iteration 12 RMS(Cart)= 0.00001647 RMS(Int)= 0.00938803 Iteration 13 RMS(Cart)= 0.00000904 RMS(Int)= 0.00939118 Iteration 14 RMS(Cart)= 0.00000496 RMS(Int)= 0.00939291 Iteration 15 RMS(Cart)= 0.00000272 RMS(Int)= 0.00939387 Iteration 16 RMS(Cart)= 0.00000149 RMS(Int)= 0.00939439 Iteration 17 RMS(Cart)= 0.00000082 RMS(Int)= 0.00939467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244689 -0.399707 -0.018514 2 7 0 0.016685 -0.072679 1.296893 3 6 0 1.189185 -0.035902 2.105753 4 6 0 2.526962 -0.012312 1.664809 5 6 0 3.519900 -0.033812 2.653414 6 6 0 3.245678 -0.047394 4.012336 7 6 0 1.921146 -0.019498 4.430797 8 6 0 0.915074 -0.021926 3.482005 9 1 0 -0.120626 -0.035431 3.806701 10 1 0 1.669621 -0.009341 5.484304 11 1 0 4.054742 -0.057268 4.732212 12 1 0 4.553285 -0.013443 2.326128 13 6 0 2.974456 0.155200 0.234111 14 1 0 4.035382 0.408733 0.215032 15 1 0 2.810546 -0.740953 -0.361150 16 1 0 2.429113 0.958209 -0.264321 17 8 0 0.497005 -1.037887 -0.737977 18 6 0 -1.606377 0.075170 -0.502532 19 1 0 -1.501976 1.072330 -0.939591 20 1 0 -1.954941 -0.602902 -1.278870 21 1 0 -2.351811 0.130951 0.294018 22 1 0 -0.771271 0.339861 1.773296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380420 0.000000 3 C 2.588601 1.424908 0.000000 4 C 3.265839 2.537814 1.408771 0.000000 5 C 4.630898 3.756884 2.394196 1.401331 0.000000 6 C 5.343645 4.219084 2.804346 2.455334 1.386380 7 C 4.963040 3.667581 2.437594 2.831564 2.390672 8 C 3.706940 2.363132 1.403354 2.429089 2.733464 9 H 3.844523 2.513837 2.146818 3.405577 3.818836 10 H 5.839347 4.502290 3.412643 3.914534 3.382021 11 H 6.416523 5.301656 3.887179 3.427111 2.146627 12 H 5.354166 4.652266 3.371385 2.131508 1.084166 13 C 3.276375 3.151165 2.593599 1.508379 2.487220 14 H 4.362009 4.189524 3.445775 2.134119 2.531260 15 H 3.093268 3.316829 3.035048 2.171601 3.176607 16 H 3.008915 3.052856 2.853582 2.161719 3.269114 17 O 1.214501 2.302831 3.093523 3.308461 4.652698 18 C 1.521176 2.427780 3.825003 4.667924 6.020846 19 H 2.143839 2.935854 4.212439 4.918505 6.273156 20 H 2.134185 3.286792 4.654319 5.394581 6.764659 21 H 2.195276 2.580115 3.981064 5.069716 6.330157 22 H 2.008689 1.008971 2.023639 3.318756 4.396407 6 7 8 9 10 6 C 0.000000 7 C 1.389343 0.000000 8 C 2.390317 1.382893 0.000000 9 H 3.372600 2.135084 1.085488 0.000000 10 H 2.156871 1.083164 2.139790 2.453572 0.000000 11 H 1.083007 2.155113 3.379613 4.276768 2.501348 12 H 2.134077 3.370138 3.817421 4.902859 4.276636 13 C 3.793361 4.330376 3.849836 4.730673 5.412411 14 H 3.905278 4.735615 4.538160 5.510877 5.791100 15 H 4.449466 4.926894 4.345072 5.143978 6.000525 16 H 4.468536 4.822663 4.157876 4.905274 5.878747 17 O 5.576895 5.457245 4.360643 4.694729 6.414804 18 C 6.628837 6.065485 4.716320 4.559514 6.825064 19 H 6.950941 6.461495 5.156553 5.065821 7.245375 20 H 7.439885 6.925655 5.589315 5.435969 7.696121 21 H 6.722319 5.949263 4.567184 4.164710 6.567393 22 H 4.615100 3.800074 2.427825 2.167699 4.455499 11 12 13 14 15 11 H 0.000000 12 H 2.457582 0.000000 13 C 4.630883 2.626342 0.000000 14 H 4.541195 2.214313 1.090966 0.000000 15 H 5.287513 3.284490 1.088252 1.775948 0.000000 16 H 5.351562 3.488071 1.091173 1.764031 1.744139 17 O 6.598642 5.185714 2.916535 3.939676 2.362760 18 C 7.711572 6.778687 4.640375 5.696982 4.493912 19 H 8.020128 6.964913 4.717748 5.695248 4.713855 20 H 8.517459 7.463275 5.211793 6.256126 4.855011 21 H 7.795955 7.199352 5.326659 6.393718 5.276304 22 H 5.674795 5.364825 4.053845 5.053399 4.307369 16 17 18 19 20 16 H 0.000000 17 O 2.818118 0.000000 18 C 4.137835 2.391348 0.000000 19 H 3.990297 2.913690 1.093731 0.000000 20 H 4.763014 2.548297 1.088108 1.768245 0.000000 21 H 4.883987 3.247607 1.092371 1.769239 1.780456 22 H 3.844047 3.132604 2.438617 2.903480 3.406698 21 22 21 H 0.000000 22 H 2.174859 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3012862 0.7335371 0.5781642 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.1714867841 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.02D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.01D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.016151 -0.044728 0.012597 Rot= 0.999992 0.003710 -0.001236 0.000543 Ang= 0.45 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.719162504 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000620562 -0.006605588 0.002510273 2 7 0.001503221 0.013167936 -0.002378452 3 6 -0.000823252 -0.009833882 0.000958721 4 6 -0.000186850 0.004566025 -0.000092290 5 6 0.000206960 -0.000183958 0.000199657 6 6 -0.000101080 0.000231258 -0.000298523 7 6 0.000096412 -0.000000540 0.000064336 8 6 0.000339696 -0.001489817 0.000175283 9 1 0.000060247 -0.000167666 -0.000075473 10 1 0.000042644 0.000020248 0.000014662 11 1 0.000003517 -0.000055843 -0.000018235 12 1 0.000047875 -0.000026771 0.000039904 13 6 -0.001758004 -0.000807499 0.000133731 14 1 -0.000292254 -0.000106387 -0.000369385 15 1 -0.000592910 -0.000853926 -0.000346192 16 1 -0.000635877 0.000534091 -0.000062741 17 8 0.002822860 0.001311640 0.000806447 18 6 -0.000000780 0.000166978 -0.000022928 19 1 -0.000067070 -0.000244942 0.000117665 20 1 0.000057637 0.000084890 0.000087627 21 1 0.000183106 0.000038694 -0.000172153 22 1 -0.000285536 0.000255059 -0.001271934 ------------------------------------------------------------------- Cartesian Forces: Max 0.013167936 RMS 0.002373156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009668093 RMS 0.002125280 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 3 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00039 0.00206 0.00588 0.01507 0.01963 Eigenvalues --- 0.02157 0.02170 0.02187 0.02205 0.02229 Eigenvalues --- 0.02255 0.02351 0.02997 0.04841 0.06717 Eigenvalues --- 0.07015 0.07164 0.08044 0.15172 0.15481 Eigenvalues --- 0.15893 0.15967 0.15996 0.16049 0.16146 Eigenvalues --- 0.16213 0.16226 0.16531 0.17015 0.18572 Eigenvalues --- 0.21993 0.22798 0.23841 0.24917 0.27406 Eigenvalues --- 0.28406 0.31467 0.32287 0.33373 0.34199 Eigenvalues --- 0.34560 0.34684 0.34873 0.35124 0.35522 Eigenvalues --- 0.35592 0.35632 0.36118 0.36337 0.40470 Eigenvalues --- 0.43043 0.46232 0.46670 0.47048 0.47320 Eigenvalues --- 0.49473 0.50455 0.95419 1.063021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.45758825D-04 EMin= 3.94169045D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03317913 RMS(Int)= 0.00033347 Iteration 2 RMS(Cart)= 0.00054911 RMS(Int)= 0.00005808 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005808 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60862 -0.00238 0.00000 -0.00400 -0.00400 2.60461 R2 2.29507 0.00056 0.00000 0.00032 0.00032 2.29539 R3 2.87461 -0.00014 0.00000 -0.00102 -0.00102 2.87358 R4 2.69269 -0.00298 0.00000 -0.00153 -0.00153 2.69115 R5 1.90668 -0.00027 0.00000 0.00041 0.00041 1.90709 R6 2.66219 -0.00382 0.00000 -0.00132 -0.00130 2.66089 R7 2.65195 -0.00054 0.00000 -0.00141 -0.00139 2.65056 R8 2.64813 -0.00027 0.00000 -0.00064 -0.00064 2.64749 R9 2.85042 -0.00050 0.00000 -0.00123 -0.00123 2.84920 R10 2.61988 0.00031 0.00000 -0.00012 -0.00013 2.61975 R11 2.04878 0.00003 0.00000 0.00012 0.00012 2.04890 R12 2.62548 0.00098 0.00000 0.00020 0.00018 2.62566 R13 2.04659 -0.00001 0.00000 0.00008 0.00008 2.04667 R14 2.61329 0.00051 0.00000 0.00071 0.00071 2.61400 R15 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R16 2.05128 -0.00008 0.00000 -0.00029 -0.00029 2.05098 R17 2.06163 -0.00030 0.00000 -0.00014 -0.00014 2.06149 R18 2.05650 0.00098 0.00000 0.00026 0.00026 2.05676 R19 2.06202 0.00074 0.00000 0.00152 0.00152 2.06353 R20 2.06685 -0.00028 0.00000 -0.00088 -0.00088 2.06598 R21 2.05623 -0.00013 0.00000 -0.00074 -0.00074 2.05548 R22 2.06428 -0.00025 0.00000 0.00021 0.00021 2.06449 A1 2.18138 -0.00363 0.00000 -0.00368 -0.00368 2.17771 A2 1.98094 0.00181 0.00000 -0.00228 -0.00228 1.97865 A3 2.12025 0.00184 0.00000 0.00590 0.00590 2.12615 A4 2.35018 -0.00967 0.00000 -0.01903 -0.01913 2.33105 A5 1.98114 0.00387 0.00000 0.00099 0.00090 1.98204 A6 1.94339 0.00595 0.00000 0.01506 0.01496 1.95835 A7 2.21949 -0.00965 0.00000 -0.01089 -0.01109 2.20840 A8 1.97820 0.00780 0.00000 0.00888 0.00867 1.98687 A9 2.08549 0.00184 0.00000 0.00205 0.00190 2.08739 A10 2.03957 0.00087 0.00000 0.00156 0.00159 2.04116 A11 2.19009 -0.00597 0.00000 -0.00722 -0.00723 2.18286 A12 2.04951 0.00513 0.00000 0.00503 0.00500 2.05450 A13 2.15496 -0.00138 0.00000 -0.00283 -0.00283 2.15213 A14 2.05118 0.00074 0.00000 0.00193 0.00193 2.05312 A15 2.07672 0.00064 0.00000 0.00091 0.00091 2.07763 A16 2.07556 0.00031 0.00000 0.00169 0.00167 2.07723 A17 2.09886 -0.00017 0.00000 -0.00057 -0.00056 2.09830 A18 2.10852 -0.00014 0.00000 -0.00102 -0.00101 2.10751 A19 2.07933 0.00002 0.00000 0.00046 0.00044 2.07976 A20 2.11124 -0.00005 0.00000 -0.00089 -0.00089 2.11035 A21 2.09253 0.00004 0.00000 0.00039 0.00040 2.09293 A22 2.13029 -0.00166 0.00000 -0.00237 -0.00235 2.12794 A23 2.07098 0.00077 0.00000 -0.00039 -0.00040 2.07058 A24 2.08167 0.00089 0.00000 0.00281 0.00280 2.08447 A25 1.90805 0.00084 0.00000 0.00122 0.00122 1.90927 A26 1.96350 -0.00056 0.00000 -0.00111 -0.00111 1.96239 A27 1.94628 -0.00062 0.00000 -0.00334 -0.00334 1.94293 A28 1.90527 0.00008 0.00000 0.00242 0.00242 1.90770 A29 1.88284 0.00005 0.00000 -0.00189 -0.00189 1.88095 A30 1.85550 0.00021 0.00000 0.00275 0.00275 1.85825 A31 1.90320 0.00005 0.00000 0.00311 0.00311 1.90631 A32 1.89572 -0.00001 0.00000 -0.00016 -0.00017 1.89554 A33 1.97662 -0.00001 0.00000 -0.00660 -0.00660 1.97002 A34 1.88979 -0.00001 0.00000 0.00448 0.00447 1.89427 A35 1.88596 -0.00005 0.00000 -0.00006 -0.00006 1.88590 A36 1.91079 0.00003 0.00000 -0.00027 -0.00028 1.91051 D1 0.30650 -0.00250 0.00000 0.00306 0.00301 0.30951 D2 -2.99071 -0.00029 0.00000 -0.02245 -0.02240 -3.01311 D3 -2.87266 -0.00157 0.00000 0.00155 0.00150 -2.87116 D4 0.11332 0.00064 0.00000 -0.02396 -0.02390 0.08941 D5 1.58996 -0.00039 0.00000 -0.00674 -0.00674 1.58322 D6 -2.63724 -0.00038 0.00000 0.00029 0.00029 -2.63694 D7 -0.51050 -0.00036 0.00000 -0.00454 -0.00454 -0.51504 D8 -1.58773 0.00038 0.00000 -0.00841 -0.00842 -1.59614 D9 0.46827 0.00038 0.00000 -0.00138 -0.00139 0.46688 D10 2.59500 0.00040 0.00000 -0.00622 -0.00622 2.58879 D11 0.31416 0.00334 0.00000 0.00000 0.00000 0.31416 D12 -2.82859 0.00273 0.00000 0.03650 0.03644 -2.79215 D13 -2.67424 0.00127 0.00000 0.02594 0.02601 -2.64823 D14 0.46619 0.00066 0.00000 0.06244 0.06245 0.52865 D15 -3.09621 -0.00061 0.00000 0.02314 0.02296 -3.07325 D16 0.14448 -0.00137 0.00000 0.03043 0.03026 0.17474 D17 0.04660 0.00003 0.00000 -0.01536 -0.01538 0.03122 D18 -2.99589 -0.00073 0.00000 -0.00807 -0.00808 -3.00397 D19 3.11361 0.00054 0.00000 -0.01363 -0.01387 3.09974 D20 -0.00419 0.00050 0.00000 -0.01592 -0.01611 -0.02030 D21 -0.02904 -0.00002 0.00000 0.01977 0.01980 -0.00924 D22 3.13634 -0.00006 0.00000 0.01749 0.01756 -3.12928 D23 -0.02495 0.00002 0.00000 0.00365 0.00361 -0.02133 D24 -3.13895 -0.00002 0.00000 0.00298 0.00298 -3.13597 D25 3.02575 0.00008 0.00000 -0.00374 -0.00384 3.02192 D26 -0.08825 0.00005 0.00000 -0.00441 -0.00446 -0.09272 D27 2.87243 0.00033 0.00000 -0.04076 -0.04077 2.83166 D28 -1.29102 0.00065 0.00000 -0.03757 -0.03758 -1.32860 D29 0.79194 0.00010 0.00000 -0.03713 -0.03714 0.75479 D30 -0.16955 -0.00021 0.00000 -0.03326 -0.03325 -0.20280 D31 1.95018 0.00011 0.00000 -0.03006 -0.03005 1.92013 D32 -2.25004 -0.00044 0.00000 -0.02963 -0.02962 -2.27966 D33 -0.01644 0.00004 0.00000 0.00471 0.00473 -0.01171 D34 -3.13452 -0.00004 0.00000 -0.00039 -0.00037 -3.13489 D35 3.09718 0.00007 0.00000 0.00541 0.00538 3.10256 D36 -0.02089 -0.00000 0.00000 0.00030 0.00028 -0.02061 D37 0.03550 -0.00008 0.00000 -0.00103 -0.00100 0.03450 D38 -3.12041 -0.00001 0.00000 -0.00486 -0.00487 -3.12528 D39 -3.12975 -0.00001 0.00000 0.00412 0.00414 -3.12561 D40 -0.00247 0.00006 0.00000 0.00028 0.00026 -0.00221 D41 -0.01332 0.00006 0.00000 -0.01119 -0.01123 -0.02454 D42 3.10435 0.00009 0.00000 -0.00893 -0.00901 3.09533 D43 -3.14075 -0.00001 0.00000 -0.00739 -0.00738 3.13505 D44 -0.02309 0.00003 0.00000 -0.00513 -0.00517 -0.02826 Item Value Threshold Converged? Maximum Force 0.009731 0.000450 NO RMS Force 0.002078 0.000300 NO Maximum Displacement 0.111521 0.001800 NO RMS Displacement 0.033240 0.001200 NO Predicted change in Energy=-3.290546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227672 -0.405611 -0.000433 2 7 0 0.007896 -0.051614 1.310637 3 6 0 1.178422 -0.009697 2.120677 4 6 0 2.511609 -0.005966 1.667588 5 6 0 3.514511 -0.046324 2.645002 6 6 0 3.250934 -0.063958 4.005911 7 6 0 1.930666 -0.026586 4.437228 8 6 0 0.914927 -0.014513 3.498313 9 1 0 -0.118312 -0.029067 3.830205 10 1 0 1.690132 -0.023853 5.493344 11 1 0 4.065909 -0.089056 4.718784 12 1 0 4.545203 -0.038489 2.308604 13 6 0 2.938180 0.168609 0.232036 14 1 0 3.992995 0.444833 0.198619 15 1 0 2.783065 -0.731535 -0.359801 16 1 0 2.370098 0.962528 -0.257234 17 8 0 0.527859 -1.064157 -0.686662 18 6 0 -1.577106 0.065692 -0.519306 19 1 0 -1.463951 1.055571 -0.969383 20 1 0 -1.914754 -0.626716 -1.287218 21 1 0 -2.333311 0.135290 0.266079 22 1 0 -0.780209 0.394618 1.755865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378301 0.000000 3 C 2.575453 1.424097 0.000000 4 C 3.231977 2.529442 1.408081 0.000000 5 C 4.596885 3.751920 2.394488 1.400992 0.000000 6 C 5.316787 4.216864 2.802206 2.453103 1.386310 7 C 4.949235 3.670591 2.435686 2.829987 2.391868 8 C 3.701313 2.368545 1.402616 2.429201 2.736236 9 H 3.850654 2.522827 2.145782 3.404986 3.821310 10 H 5.831407 4.508406 3.411295 3.912998 3.382590 11 H 6.387962 5.299465 3.885104 3.425280 2.146261 12 H 5.314769 4.645779 3.372145 2.132478 1.084229 13 C 3.225894 3.130247 2.587568 1.507731 2.490133 14 H 4.310094 4.167020 3.438419 2.134384 2.540664 15 H 3.049576 3.309716 3.041168 2.170356 3.167549 16 H 2.947230 3.011097 2.831921 2.159386 3.278786 17 O 1.214668 2.298871 3.068594 3.255384 4.588688 18 C 1.520634 2.423775 3.816822 4.637374 5.995828 19 H 2.145297 2.930988 4.203023 4.887285 6.250043 20 H 2.133294 3.282708 4.643511 5.358068 6.728753 21 H 2.190277 2.570464 3.974018 5.045535 6.315796 22 H 2.007548 1.009188 2.032927 3.317277 4.407904 6 7 8 9 10 6 C 0.000000 7 C 1.389439 0.000000 8 C 2.391031 1.383269 0.000000 9 H 3.374005 2.137006 1.085333 0.000000 10 H 2.156425 1.083164 2.140369 2.456935 0.000000 11 H 1.083052 2.154632 3.379910 4.277952 2.499702 12 H 2.134627 3.371497 3.820325 4.905480 4.277174 13 C 3.793947 4.328606 3.846512 4.725256 5.410733 14 H 3.912160 4.737219 4.535800 5.505983 5.792837 15 H 4.441171 4.922908 4.346159 5.144667 5.996217 16 H 4.472578 4.817616 4.144426 4.886984 5.874049 17 O 5.516863 5.412824 4.331926 4.678785 6.373820 18 C 6.618487 6.072908 4.728417 4.588606 6.843597 19 H 6.945289 6.475024 5.173437 5.101297 7.271880 20 H 7.417428 6.922188 5.593137 5.456409 7.702899 21 H 6.723825 5.967091 4.584847 4.199550 6.598311 22 H 4.639301 3.836139 2.465157 2.218221 4.499606 11 12 13 14 15 11 H 0.000000 12 H 2.457895 0.000000 13 C 4.633473 2.633922 0.000000 14 H 4.552169 2.233958 1.090894 0.000000 15 H 5.277356 3.271976 1.088389 1.777528 0.000000 16 H 5.361190 3.509507 1.091975 1.763407 1.746686 17 O 6.533564 5.114945 2.858910 3.881744 2.302918 18 C 7.700983 6.744672 4.578528 5.628960 4.435325 19 H 8.015283 6.931962 4.648534 5.613866 4.647847 20 H 8.492906 7.416670 5.147003 6.185259 4.789634 21 H 7.799161 7.177469 5.271706 6.334233 5.226893 22 H 5.700674 5.371510 4.024867 5.021057 4.294320 16 17 18 19 20 16 H 0.000000 17 O 2.772311 0.000000 18 C 4.056281 2.394879 0.000000 19 H 3.900737 2.922411 1.093267 0.000000 20 H 4.684711 2.553112 1.087714 1.770403 0.000000 21 H 4.804189 3.245409 1.092483 1.768918 1.780049 22 H 3.781472 3.131294 2.433031 2.886406 3.404506 21 22 21 H 0.000000 22 H 2.167680 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3154583 0.7389613 0.5838515 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.4877750409 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.10D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.43D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.003755 -0.007173 0.012350 Rot= 0.999999 0.001092 0.000110 0.000110 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.719592553 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001248258 -0.006416865 0.002106789 2 7 0.002078246 0.014491164 -0.002269808 3 6 -0.000646598 -0.013363716 0.001406298 4 6 -0.000025929 0.005833795 -0.000265117 5 6 0.000087668 -0.000065068 0.000125872 6 6 0.000049658 0.000000951 -0.000119943 7 6 -0.000123997 0.000000125 0.000065498 8 6 0.000012211 -0.000272384 0.000106644 9 1 0.000047872 -0.000024783 0.000022662 10 1 0.000010316 -0.000056972 0.000012708 11 1 0.000003013 0.000021629 -0.000002035 12 1 0.000002207 0.000037403 -0.000025344 13 6 -0.000833570 0.000130184 0.000207515 14 1 -0.000025753 -0.000175108 -0.000206589 15 1 -0.000229702 -0.000337787 -0.000230790 16 1 -0.000244296 -0.000071940 -0.000087511 17 8 0.001010497 0.000526519 0.000174324 18 6 -0.000053392 -0.000370979 0.000225018 19 1 -0.000002458 -0.000155778 -0.000204377 20 1 -0.000113925 0.000210800 -0.000300174 21 1 -0.000029793 0.000067552 -0.000422304 22 1 0.000275984 -0.000008741 -0.000319337 ------------------------------------------------------------------- Cartesian Forces: Max 0.014491164 RMS 0.002711097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005099815 RMS 0.001145867 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 3 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.30D-04 DEPred=-3.29D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.8643D+00 4.1279D-01 Trust test= 1.31D+00 RLast= 1.38D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00204 0.00570 0.01543 0.01964 Eigenvalues --- 0.02097 0.02168 0.02194 0.02205 0.02229 Eigenvalues --- 0.02262 0.02349 0.02997 0.04821 0.06729 Eigenvalues --- 0.07051 0.07213 0.08050 0.15175 0.15476 Eigenvalues --- 0.15880 0.15958 0.15998 0.16071 0.16138 Eigenvalues --- 0.16213 0.16267 0.16530 0.16970 0.18429 Eigenvalues --- 0.21990 0.22746 0.23834 0.24936 0.27391 Eigenvalues --- 0.28868 0.31576 0.32098 0.33518 0.34320 Eigenvalues --- 0.34543 0.34709 0.34888 0.35202 0.35518 Eigenvalues --- 0.35619 0.35721 0.36238 0.36320 0.40224 Eigenvalues --- 0.43037 0.46014 0.46643 0.47046 0.47295 Eigenvalues --- 0.49483 0.51082 0.73679 0.956701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.83669793D-05 EMin= 3.94385493D-04 Quartic linear search produced a step of 0.46876. Iteration 1 RMS(Cart)= 0.02457274 RMS(Int)= 0.00019838 Iteration 2 RMS(Cart)= 0.00031424 RMS(Int)= 0.00004236 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004236 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60461 0.00015 -0.00188 0.00246 0.00058 2.60519 R2 2.29539 0.00024 0.00015 0.00025 0.00039 2.29578 R3 2.87358 0.00034 -0.00048 0.00026 -0.00022 2.87336 R4 2.69115 -0.00125 -0.00072 -0.00022 -0.00094 2.69022 R5 1.90709 -0.00036 0.00019 -0.00048 -0.00029 1.90680 R6 2.66089 -0.00149 -0.00061 -0.00009 -0.00069 2.66020 R7 2.65056 -0.00013 -0.00065 0.00024 -0.00041 2.65015 R8 2.64749 -0.00009 -0.00030 0.00007 -0.00023 2.64726 R9 2.84920 -0.00013 -0.00057 -0.00047 -0.00104 2.84816 R10 2.61975 0.00022 -0.00006 -0.00002 -0.00009 2.61966 R11 2.04890 0.00001 0.00006 0.00006 0.00011 2.04901 R12 2.62566 0.00055 0.00008 0.00049 0.00057 2.62623 R13 2.04667 0.00000 0.00004 0.00001 0.00005 2.04672 R14 2.61400 0.00016 0.00033 -0.00006 0.00028 2.61427 R15 2.04688 0.00001 0.00000 0.00005 0.00005 2.04693 R16 2.05098 -0.00004 -0.00014 -0.00013 -0.00027 2.05071 R17 2.06149 -0.00006 -0.00006 0.00029 0.00023 2.06172 R18 2.05676 0.00044 0.00012 0.00071 0.00083 2.05759 R19 2.06353 0.00011 0.00071 -0.00088 -0.00017 2.06336 R20 2.06598 -0.00006 -0.00041 0.00019 -0.00022 2.06575 R21 2.05548 0.00011 -0.00035 0.00088 0.00053 2.05601 R22 2.06449 -0.00028 0.00010 -0.00070 -0.00060 2.06389 A1 2.17771 -0.00194 -0.00172 -0.00295 -0.00467 2.17303 A2 1.97865 0.00215 -0.00107 0.00659 0.00552 1.98417 A3 2.12615 -0.00020 0.00277 -0.00363 -0.00086 2.12528 A4 2.33105 -0.00394 -0.00897 -0.00394 -0.01305 2.31800 A5 1.98204 0.00222 0.00042 0.00251 0.00279 1.98483 A6 1.95835 0.00205 0.00701 -0.00049 0.00637 1.96471 A7 2.20840 -0.00385 -0.00520 -0.00123 -0.00654 2.20186 A8 1.98687 0.00302 0.00406 0.00076 0.00470 1.99157 A9 2.08739 0.00088 0.00089 0.00065 0.00146 2.08885 A10 2.04116 0.00024 0.00075 -0.00011 0.00065 2.04181 A11 2.18286 -0.00235 -0.00339 -0.00041 -0.00381 2.17904 A12 2.05450 0.00213 0.00234 0.00083 0.00315 2.05765 A13 2.15213 -0.00054 -0.00133 -0.00028 -0.00161 2.15052 A14 2.05312 0.00025 0.00091 -0.00042 0.00049 2.05360 A15 2.07763 0.00029 0.00043 0.00070 0.00113 2.07876 A16 2.07723 0.00015 0.00078 0.00028 0.00104 2.07827 A17 2.09830 -0.00008 -0.00026 0.00001 -0.00025 2.09805 A18 2.10751 -0.00007 -0.00047 -0.00030 -0.00077 2.10674 A19 2.07976 -0.00001 0.00021 0.00013 0.00033 2.08009 A20 2.11035 -0.00001 -0.00042 -0.00026 -0.00068 2.10967 A21 2.09293 0.00002 0.00019 0.00015 0.00034 2.09326 A22 2.12794 -0.00073 -0.00110 -0.00063 -0.00172 2.12622 A23 2.07058 0.00040 -0.00019 0.00060 0.00041 2.07099 A24 2.08447 0.00033 0.00131 -0.00001 0.00129 2.08576 A25 1.90927 0.00040 0.00057 0.00134 0.00191 1.91118 A26 1.96239 -0.00021 -0.00052 -0.00139 -0.00191 1.96048 A27 1.94293 -0.00010 -0.00157 0.00218 0.00062 1.94355 A28 1.90770 -0.00008 0.00114 -0.00215 -0.00102 1.90668 A29 1.88095 0.00006 -0.00089 0.00193 0.00104 1.88199 A30 1.85825 -0.00009 0.00129 -0.00192 -0.00063 1.85763 A31 1.90631 -0.00012 0.00146 -0.00220 -0.00074 1.90557 A32 1.89554 0.00023 -0.00008 0.00217 0.00209 1.89763 A33 1.97002 0.00051 -0.00310 0.00413 0.00103 1.97105 A34 1.89427 -0.00034 0.00210 -0.00466 -0.00257 1.89170 A35 1.88590 -0.00010 -0.00003 0.00052 0.00050 1.88640 A36 1.91051 -0.00021 -0.00013 -0.00036 -0.00050 1.91001 D1 0.30951 -0.00195 0.00141 0.01360 0.01497 0.32448 D2 -3.01311 0.00088 -0.01050 -0.00096 -0.01143 -3.02454 D3 -2.87116 -0.00151 0.00070 0.01380 0.01447 -2.85669 D4 0.08941 0.00132 -0.01121 -0.00077 -0.01193 0.07748 D5 1.58322 -0.00005 -0.00316 0.01676 0.01360 1.59682 D6 -2.63694 -0.00040 0.00014 0.01116 0.01130 -2.62565 D7 -0.51504 -0.00017 -0.00213 0.01494 0.01281 -0.50222 D8 -1.59614 0.00033 -0.00395 0.01696 0.01301 -1.58313 D9 0.46688 -0.00001 -0.00065 0.01136 0.01070 0.47759 D10 2.58879 0.00022 -0.00291 0.01513 0.01222 2.60101 D11 0.31416 0.00510 0.00000 0.00000 0.00000 0.31416 D12 -2.79215 0.00339 0.01708 -0.00608 0.01096 -2.78119 D13 -2.64823 0.00227 0.01219 0.01418 0.02642 -2.62181 D14 0.52865 0.00056 0.02928 0.00810 0.03738 0.56603 D15 -3.07325 -0.00119 0.01076 -0.00507 0.00558 -3.06767 D16 0.17474 -0.00155 0.01418 -0.00855 0.00553 0.18027 D17 0.03122 0.00064 -0.00721 0.00133 -0.00589 0.02533 D18 -3.00397 0.00029 -0.00379 -0.00215 -0.00594 -3.00991 D19 3.09974 0.00078 -0.00650 0.00155 -0.00510 3.09465 D20 -0.02030 0.00090 -0.00755 0.00358 -0.00409 -0.02439 D21 -0.00924 -0.00070 0.00928 -0.00403 0.00527 -0.00397 D22 -3.12928 -0.00057 0.00823 -0.00200 0.00628 -3.12301 D23 -0.02133 -0.00023 0.00169 0.00120 0.00286 -0.01847 D24 -3.13597 -0.00014 0.00140 0.00141 0.00281 -3.13315 D25 3.02192 -0.00017 -0.00180 0.00433 0.00248 3.02439 D26 -0.09272 -0.00008 -0.00209 0.00455 0.00243 -0.09029 D27 2.83166 0.00024 -0.01911 0.00141 -0.01770 2.81396 D28 -1.32860 0.00028 -0.01762 -0.00131 -0.01893 -1.34753 D29 0.75479 -0.00004 -0.01741 -0.00318 -0.02060 0.73419 D30 -0.20280 -0.00002 -0.01558 -0.00203 -0.01761 -0.22040 D31 1.92013 0.00002 -0.01409 -0.00475 -0.01884 1.90130 D32 -2.27966 -0.00030 -0.01388 -0.00663 -0.02051 -2.30017 D33 -0.01171 -0.00014 0.00222 -0.00110 0.00113 -0.01058 D34 -3.13489 0.00004 -0.00017 -0.00029 -0.00045 -3.13534 D35 3.10256 -0.00023 0.00252 -0.00133 0.00117 3.10374 D36 -0.02061 -0.00006 0.00013 -0.00053 -0.00041 -0.02103 D37 0.03450 0.00011 -0.00047 -0.00155 -0.00200 0.03250 D38 -3.12528 0.00020 -0.00228 -0.00057 -0.00287 -3.12815 D39 -3.12561 -0.00007 0.00194 -0.00235 -0.00040 -3.12601 D40 -0.00221 0.00002 0.00012 -0.00138 -0.00127 -0.00347 D41 -0.02454 0.00031 -0.00526 0.00413 -0.00116 -0.02570 D42 3.09533 0.00018 -0.00422 0.00209 -0.00219 3.09315 D43 3.13505 0.00022 -0.00346 0.00317 -0.00029 3.13476 D44 -0.02826 0.00010 -0.00242 0.00113 -0.00132 -0.02957 Item Value Threshold Converged? Maximum Force 0.004059 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.087814 0.001800 NO RMS Displacement 0.024704 0.001200 NO Predicted change in Energy=-8.055306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220226 -0.410462 0.014195 2 7 0 -0.000358 -0.048280 1.326081 3 6 0 1.170822 -0.003701 2.134160 4 6 0 2.500071 -0.001979 1.670743 5 6 0 3.511068 -0.046163 2.639435 6 6 0 3.256761 -0.068922 4.001983 7 6 0 1.939588 -0.034436 4.443846 8 6 0 0.916161 -0.017577 3.513175 9 1 0 -0.114636 -0.036396 3.851912 10 1 0 1.707962 -0.038445 5.501973 11 1 0 4.076750 -0.097246 4.709002 12 1 0 4.539117 -0.037200 2.294886 13 6 0 2.910055 0.174580 0.231185 14 1 0 3.960161 0.466878 0.184757 15 1 0 2.763458 -0.731364 -0.354751 16 1 0 2.323629 0.956034 -0.256305 17 8 0 0.542046 -1.082938 -0.651120 18 6 0 -1.555153 0.066619 -0.535652 19 1 0 -1.421226 1.044498 -1.005536 20 1 0 -1.891223 -0.636018 -1.295315 21 1 0 -2.322856 0.163183 0.235146 22 1 0 -0.784880 0.419335 1.755053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378610 0.000000 3 C 2.568019 1.423601 0.000000 4 C 3.211079 2.524497 1.407715 0.000000 5 C 4.576806 3.749002 2.394548 1.400868 0.000000 6 C 5.301749 4.215412 2.800742 2.451885 1.386264 7 C 4.942470 3.672062 2.434461 2.829363 2.392819 8 C 3.699811 2.371567 1.402401 2.429727 2.738208 9 H 3.857350 2.528442 2.145726 3.405198 3.823077 10 H 5.828552 4.511821 3.410556 3.912427 3.383101 11 H 6.372074 5.298052 3.883681 3.424326 2.146092 12 H 5.290768 4.641717 3.372294 2.132722 1.084288 13 C 3.191868 3.117526 2.584189 1.507179 2.491910 14 H 4.274862 4.153759 3.435408 2.135379 2.547615 15 H 3.023486 3.306127 3.043133 2.168871 3.161261 16 H 2.900290 2.985550 2.822123 2.159268 3.286293 17 O 1.214877 2.296529 3.052523 3.223877 4.551675 18 C 1.520515 2.428299 3.816251 4.617112 5.980007 19 H 2.144566 2.940998 4.204180 4.861498 6.229196 20 H 2.134929 3.285198 4.640824 5.336945 6.709318 21 H 2.190649 2.574656 3.979935 5.034763 6.313406 22 H 2.009474 1.009037 2.036530 3.312932 4.410668 6 7 8 9 10 6 C 0.000000 7 C 1.389739 0.000000 8 C 2.391647 1.383415 0.000000 9 H 3.374891 2.137809 1.085190 0.000000 10 H 2.156311 1.083189 2.140724 2.458570 0.000000 11 H 1.083079 2.154464 3.380188 4.278553 2.498684 12 H 2.135328 3.372772 3.822358 4.907315 4.277949 13 C 3.794525 4.328049 3.844997 4.722598 5.410325 14 H 3.918299 4.740661 4.536408 5.505022 5.796597 15 H 4.434333 4.918435 4.345440 5.144162 5.991279 16 H 4.478202 4.818708 4.139791 4.879293 5.875866 17 O 5.481721 5.386201 4.314662 4.669451 6.349085 18 C 6.615362 6.084310 4.744205 4.619136 6.863808 19 H 6.942515 6.492684 5.197128 5.144931 7.301525 20 H 7.408421 6.926398 5.602273 5.478116 7.714555 21 H 6.736101 5.993383 4.611874 4.242295 6.635331 22 H 4.649941 3.854640 2.485041 2.248052 4.523631 11 12 13 14 15 11 H 0.000000 12 H 2.458728 0.000000 13 C 4.635290 2.637718 0.000000 14 H 4.560769 2.245424 1.091015 0.000000 15 H 5.269576 3.264261 1.088828 1.777343 0.000000 16 H 5.370019 3.521857 1.091885 1.764099 1.746554 17 O 6.495893 5.074356 2.822637 3.845013 2.268503 18 C 7.697504 6.720331 4.531862 5.576547 4.395441 19 H 8.011696 6.898445 4.587618 5.541639 4.592253 20 H 8.482854 7.389006 5.102896 6.135608 4.749717 21 H 7.812692 7.167241 5.232925 6.290553 5.197959 22 H 5.712103 5.370735 4.004326 4.998350 4.285566 16 17 18 19 20 16 H 0.000000 17 O 2.736297 0.000000 18 C 3.989241 2.394381 0.000000 19 H 3.820093 2.916511 1.093150 0.000000 20 H 4.623760 2.556468 1.087994 1.768899 0.000000 21 H 4.739194 3.247453 1.092163 1.768882 1.779702 22 H 3.741181 3.131649 2.442346 2.901140 3.412112 21 22 21 H 0.000000 22 H 2.177406 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3279273 0.7414001 0.5871838 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.2316693660 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.14D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.54D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000442 -0.007364 0.011631 Rot= 1.000000 0.000521 -0.000147 -0.000234 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.719675403 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001343936 -0.006818770 0.001999558 2 7 0.001871779 0.014973137 -0.003397176 3 6 -0.000526417 -0.014405558 0.001639081 4 6 0.000002117 0.006224936 -0.000230633 5 6 0.000016693 0.000004778 0.000011435 6 6 0.000032029 -0.000072571 0.000009376 7 6 -0.000054697 0.000094178 0.000022886 8 6 0.000019072 -0.000043390 -0.000001330 9 1 -0.000001023 0.000016131 0.000020814 10 1 -0.000008599 -0.000037824 -0.000007983 11 1 0.000007052 0.000023813 -0.000002416 12 1 -0.000012221 0.000008770 0.000020115 13 6 0.000050198 0.000058881 0.000057722 14 1 -0.000018259 -0.000010764 0.000012481 15 1 0.000014036 0.000067185 -0.000018607 16 1 -0.000046422 -0.000021442 -0.000055010 17 8 -0.000089121 0.000057126 -0.000027575 18 6 -0.000044957 -0.000304363 0.000343188 19 1 0.000029427 0.000001624 -0.000111232 20 1 0.000117765 0.000114084 -0.000092291 21 1 -0.000113075 0.000130234 -0.000223161 22 1 0.000098560 -0.000060198 0.000030758 ------------------------------------------------------------------- Cartesian Forces: Max 0.014973137 RMS 0.002863666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006248334 RMS 0.000925723 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 3 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.29D-05 DEPred=-8.06D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 1.8643D+00 2.4578D-01 Trust test= 1.03D+00 RLast= 8.19D-02 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00039 0.00200 0.00559 0.01542 0.01967 Eigenvalues --- 0.02151 0.02169 0.02195 0.02207 0.02229 Eigenvalues --- 0.02285 0.02360 0.02993 0.04808 0.06712 Eigenvalues --- 0.07043 0.07186 0.08036 0.15159 0.15474 Eigenvalues --- 0.15869 0.15971 0.16010 0.16083 0.16148 Eigenvalues --- 0.16212 0.16260 0.16540 0.17193 0.18206 Eigenvalues --- 0.21992 0.22778 0.23837 0.24958 0.27351 Eigenvalues --- 0.28889 0.31556 0.32218 0.33500 0.34214 Eigenvalues --- 0.34566 0.34708 0.34889 0.35230 0.35512 Eigenvalues --- 0.35618 0.35675 0.35885 0.36330 0.40071 Eigenvalues --- 0.43013 0.46076 0.46628 0.47013 0.47264 Eigenvalues --- 0.49273 0.51180 0.76668 0.957661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.19055145D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42588 -0.42588 Iteration 1 RMS(Cart)= 0.00848931 RMS(Int)= 0.00004579 Iteration 2 RMS(Cart)= 0.00005086 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000895 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60519 0.00022 0.00025 0.00004 0.00029 2.60548 R2 2.29578 -0.00007 0.00017 -0.00014 0.00002 2.29581 R3 2.87336 0.00002 -0.00010 -0.00028 -0.00037 2.87298 R4 2.69022 0.00015 -0.00040 0.00046 0.00006 2.69028 R5 1.90680 -0.00009 -0.00012 0.00005 -0.00007 1.90673 R6 2.66020 0.00007 -0.00029 0.00017 -0.00012 2.66008 R7 2.65015 0.00001 -0.00017 0.00026 0.00009 2.65024 R8 2.64726 0.00005 -0.00010 0.00024 0.00014 2.64739 R9 2.84816 0.00002 -0.00044 0.00045 0.00000 2.84816 R10 2.61966 0.00003 -0.00004 -0.00004 -0.00008 2.61958 R11 2.04901 -0.00002 0.00005 -0.00006 -0.00001 2.04899 R12 2.62623 0.00005 0.00024 -0.00001 0.00023 2.62645 R13 2.04672 0.00000 0.00002 -0.00001 0.00001 2.04674 R14 2.61427 -0.00003 0.00012 -0.00021 -0.00009 2.61419 R15 2.04693 -0.00001 0.00002 -0.00003 -0.00001 2.04692 R16 2.05071 0.00001 -0.00011 0.00010 -0.00002 2.05070 R17 2.06172 -0.00002 0.00010 -0.00011 -0.00001 2.06171 R18 2.05759 -0.00005 0.00035 -0.00009 0.00026 2.05785 R19 2.06336 0.00003 -0.00007 -0.00010 -0.00017 2.06319 R20 2.06575 0.00005 -0.00009 0.00021 0.00012 2.06587 R21 2.05601 -0.00005 0.00023 -0.00021 0.00002 2.05603 R22 2.06389 -0.00007 -0.00026 0.00007 -0.00019 2.06370 A1 2.17303 -0.00017 -0.00199 0.00067 -0.00132 2.17171 A2 1.98417 0.00053 0.00235 -0.00010 0.00225 1.98642 A3 2.12528 -0.00036 -0.00037 -0.00055 -0.00092 2.12436 A4 2.31800 0.00014 -0.00556 0.00323 -0.00238 2.31562 A5 1.98483 0.00057 0.00119 -0.00023 0.00091 1.98574 A6 1.96471 -0.00019 0.00271 -0.00207 0.00060 1.96531 A7 2.20186 0.00019 -0.00278 0.00226 -0.00054 2.20133 A8 1.99157 -0.00014 0.00200 -0.00163 0.00036 1.99193 A9 2.08885 0.00004 0.00062 -0.00055 0.00006 2.08891 A10 2.04181 -0.00007 0.00028 -0.00019 0.00009 2.04190 A11 2.17904 0.00008 -0.00162 0.00100 -0.00063 2.17842 A12 2.05765 -0.00001 0.00134 -0.00111 0.00022 2.05788 A13 2.15052 0.00002 -0.00069 0.00054 -0.00015 2.15037 A14 2.05360 0.00001 0.00021 -0.00011 0.00009 2.05370 A15 2.07876 -0.00003 0.00048 -0.00044 0.00004 2.07880 A16 2.07827 0.00000 0.00044 -0.00041 0.00003 2.07830 A17 2.09805 -0.00001 -0.00011 0.00010 -0.00000 2.09804 A18 2.10674 0.00001 -0.00033 0.00028 -0.00004 2.10670 A19 2.08009 -0.00000 0.00014 -0.00010 0.00004 2.08013 A20 2.10967 0.00002 -0.00029 0.00022 -0.00007 2.10960 A21 2.09326 -0.00001 0.00014 -0.00013 0.00001 2.09328 A22 2.12622 -0.00000 -0.00073 0.00061 -0.00012 2.12610 A23 2.07099 0.00001 0.00017 -0.00013 0.00005 2.07104 A24 2.08576 -0.00002 0.00055 -0.00048 0.00007 2.08583 A25 1.91118 -0.00003 0.00081 -0.00091 -0.00009 1.91109 A26 1.96048 0.00006 -0.00081 0.00083 0.00002 1.96050 A27 1.94355 0.00003 0.00026 0.00031 0.00057 1.94411 A28 1.90668 -0.00002 -0.00043 -0.00009 -0.00052 1.90616 A29 1.88199 0.00001 0.00044 -0.00009 0.00035 1.88234 A30 1.85763 -0.00006 -0.00027 -0.00006 -0.00033 1.85730 A31 1.90557 -0.00012 -0.00031 -0.00103 -0.00135 1.90422 A32 1.89763 -0.00011 0.00089 -0.00142 -0.00054 1.89709 A33 1.97105 0.00047 0.00044 0.00264 0.00307 1.97412 A34 1.89170 -0.00010 -0.00109 -0.00065 -0.00175 1.88995 A35 1.88640 -0.00012 0.00021 -0.00041 -0.00020 1.88620 A36 1.91001 -0.00004 -0.00021 0.00078 0.00056 1.91058 D1 0.32448 -0.00167 0.00638 -0.00020 0.00618 0.33066 D2 -3.02454 0.00172 -0.00487 0.00558 0.00072 -3.02382 D3 -2.85669 -0.00160 0.00616 0.00023 0.00639 -2.85030 D4 0.07748 0.00179 -0.00508 0.00601 0.00094 0.07841 D5 1.59682 0.00007 0.00579 0.00353 0.00932 1.60614 D6 -2.62565 -0.00019 0.00481 0.00133 0.00615 -2.61950 D7 -0.50222 -0.00001 0.00546 0.00305 0.00851 -0.49371 D8 -1.58313 0.00014 0.00554 0.00398 0.00952 -1.57362 D9 0.47759 -0.00011 0.00456 0.00178 0.00634 0.48393 D10 2.60101 0.00006 0.00521 0.00350 0.00871 2.60972 D11 0.31416 0.00625 0.00000 0.00000 0.00000 0.31416 D12 -2.78119 0.00413 0.00467 -0.00189 0.00277 -2.77842 D13 -2.62181 0.00281 0.01125 -0.00588 0.00538 -2.61643 D14 0.56603 0.00070 0.01592 -0.00778 0.00814 0.57417 D15 -3.06767 -0.00125 0.00238 0.00091 0.00327 -3.06440 D16 0.18027 -0.00126 0.00236 0.00436 0.00671 0.18698 D17 0.02533 0.00096 -0.00251 0.00288 0.00037 0.02570 D18 -3.00991 0.00096 -0.00253 0.00633 0.00380 -3.00610 D19 3.09465 0.00098 -0.00217 -0.00040 -0.00259 3.09206 D20 -0.02439 0.00114 -0.00174 -0.00079 -0.00255 -0.02694 D21 -0.00397 -0.00099 0.00224 -0.00224 0.00000 -0.00397 D22 -3.12301 -0.00083 0.00267 -0.00264 0.00004 -3.12296 D23 -0.01847 -0.00039 0.00122 -0.00104 0.00018 -0.01830 D24 -3.13315 -0.00023 0.00120 -0.00027 0.00092 -3.13223 D25 3.02439 -0.00038 0.00106 -0.00411 -0.00307 3.02133 D26 -0.09029 -0.00022 0.00103 -0.00335 -0.00232 -0.09261 D27 2.81396 -0.00001 -0.00754 -0.00685 -0.01439 2.79957 D28 -1.34753 -0.00001 -0.00806 -0.00704 -0.01510 -1.36263 D29 0.73419 -0.00003 -0.00877 -0.00634 -0.01512 0.71907 D30 -0.22040 -0.00001 -0.00750 -0.00342 -0.01092 -0.23132 D31 1.90130 -0.00001 -0.00802 -0.00361 -0.01163 1.88967 D32 -2.30017 -0.00003 -0.00873 -0.00291 -0.01165 -2.31182 D33 -0.01058 -0.00021 0.00048 -0.00157 -0.00109 -0.01167 D34 -3.13534 0.00008 -0.00019 0.00034 0.00015 -3.13519 D35 3.10374 -0.00038 0.00050 -0.00234 -0.00185 3.10189 D36 -0.02103 -0.00008 -0.00018 -0.00043 -0.00061 -0.02164 D37 0.03250 0.00023 -0.00085 0.00228 0.00143 0.03393 D38 -3.12815 0.00032 -0.00122 0.00144 0.00022 -3.12793 D39 -3.12601 -0.00006 -0.00017 0.00036 0.00019 -3.12582 D40 -0.00347 0.00002 -0.00054 -0.00049 -0.00103 -0.00450 D41 -0.02570 0.00036 -0.00049 -0.00042 -0.00092 -0.02662 D42 3.09315 0.00021 -0.00093 -0.00002 -0.00096 3.09219 D43 3.13476 0.00028 -0.00012 0.00041 0.00029 3.13505 D44 -0.02957 0.00013 -0.00056 0.00081 0.00025 -0.02933 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.031759 0.001800 NO RMS Displacement 0.008494 0.001200 NO Predicted change in Energy=-4.093876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221133 -0.414356 0.018757 2 7 0 -0.002829 -0.048807 1.330132 3 6 0 1.169328 -0.002799 2.136770 4 6 0 2.497727 -0.002337 1.671110 5 6 0 3.510455 -0.048822 2.637988 6 6 0 3.258369 -0.072833 4.000886 7 6 0 1.941914 -0.035974 4.445064 8 6 0 0.916907 -0.017293 3.516238 9 1 0 -0.113329 -0.035159 3.856701 10 1 0 1.712153 -0.040683 5.503589 11 1 0 4.079497 -0.102792 4.706526 12 1 0 4.537926 -0.039961 2.291735 13 6 0 2.904784 0.179432 0.231368 14 1 0 3.951461 0.483684 0.184510 15 1 0 2.768811 -0.728212 -0.354754 16 1 0 2.309055 0.953672 -0.256149 17 8 0 0.540294 -1.093325 -0.640930 18 6 0 -1.550948 0.066741 -0.539365 19 1 0 -1.406666 1.037486 -1.020979 20 1 0 -1.889516 -0.641251 -1.292937 21 1 0 -2.321460 0.179613 0.226256 22 1 0 -0.785710 0.423978 1.756336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378763 0.000000 3 C 2.566854 1.423633 0.000000 4 C 3.208151 2.524125 1.407652 0.000000 5 C 4.573701 3.748820 2.394622 1.400940 0.000000 6 C 5.299143 4.215319 2.800701 2.451816 1.386223 7 C 4.941067 3.672192 2.434382 2.829290 2.392909 8 C 3.699347 2.371912 1.402448 2.429756 2.738396 9 H 3.858138 2.529021 2.145791 3.405217 3.823252 10 H 5.827573 4.512092 3.410508 3.912351 3.383138 11 H 6.369275 5.297955 3.883649 3.424301 2.146059 12 H 5.287271 4.641466 3.372365 2.132839 1.084281 13 C 3.188909 3.116662 2.583712 1.507180 2.492139 14 H 4.271357 4.151193 3.433402 2.135307 2.549040 15 H 3.029485 3.313973 3.048321 2.168988 3.157233 16 H 2.889451 2.977593 2.817778 2.159601 3.290044 17 O 1.214890 2.295884 3.049679 3.219833 4.545783 18 C 1.520317 2.430030 3.816600 4.613323 5.977185 19 H 2.143451 2.945932 4.205866 4.855189 6.224644 20 H 2.134367 3.284976 4.639723 5.333075 6.705433 21 H 2.192540 2.578133 3.983584 5.034409 6.315051 22 H 2.010157 1.008999 2.036919 3.312094 4.411109 6 7 8 9 10 6 C 0.000000 7 C 1.389859 0.000000 8 C 2.391738 1.383368 0.000000 9 H 3.374990 2.137801 1.085182 0.000000 10 H 2.156371 1.083184 2.140684 2.458588 0.000000 11 H 1.083086 2.154551 3.380247 4.278617 2.498696 12 H 2.135309 3.372851 3.822525 4.907475 4.277967 13 C 3.794459 4.327673 3.844571 4.722085 5.409910 14 H 3.918521 4.739267 4.534304 5.502427 5.795003 15 H 4.431793 4.919473 4.349660 5.150088 5.992446 16 H 4.480765 4.818257 4.136636 4.874553 5.875340 17 O 5.475014 5.380508 4.310653 4.666435 6.343218 18 C 6.615353 6.087296 4.748188 4.626287 6.868528 19 H 6.943665 6.499456 5.205563 5.158977 7.311598 20 H 7.405969 6.926101 5.602990 5.480963 7.715275 21 H 6.741369 6.001765 4.620582 4.254656 6.645962 22 H 4.651817 3.857557 2.488148 2.252651 4.527376 11 12 13 14 15 11 H 0.000000 12 H 2.458723 0.000000 13 C 4.635368 2.638257 0.000000 14 H 4.561685 2.249120 1.091008 0.000000 15 H 5.265511 3.256895 1.088965 1.777121 0.000000 16 H 5.373893 3.528014 1.091794 1.764247 1.746377 17 O 6.488635 5.068644 2.823406 3.847645 2.276289 18 C 7.697404 6.715721 4.523304 5.565461 4.396175 19 H 8.012648 6.890075 4.570911 5.519912 4.582156 20 H 8.480130 7.383998 5.097287 6.129057 4.752658 21 H 7.818236 7.166979 5.226246 6.280426 5.203132 22 H 5.714135 5.370567 4.000634 4.991492 4.291720 16 17 18 19 20 16 H 0.000000 17 O 2.732539 0.000000 18 C 3.970703 2.393609 0.000000 19 H 3.794545 2.911262 1.093213 0.000000 20 H 4.609415 2.556064 1.088003 1.767841 0.000000 21 H 4.719487 3.249927 1.092065 1.768725 1.779984 22 H 3.729376 3.131673 2.446110 2.911264 3.413380 21 22 21 H 0.000000 22 H 2.181602 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3293520 0.7414787 0.5878416 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.3004201692 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.16D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.61D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.001863 -0.004086 0.003644 Rot= 1.000000 0.000304 -0.000172 0.000058 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.719679168 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001276301 -0.006960617 0.002136451 2 7 0.001874159 0.015232875 -0.003636735 3 6 -0.000584711 -0.014783116 0.001789484 4 6 -0.000034411 0.006543097 -0.000190790 5 6 -0.000021089 0.000017588 -0.000038775 6 6 -0.000013253 -0.000004561 0.000022006 7 6 0.000006668 0.000009817 0.000019091 8 6 0.000003191 -0.000006291 -0.000033909 9 1 -0.000001570 0.000004702 0.000009438 10 1 -0.000006745 -0.000013853 -0.000002314 11 1 0.000002751 0.000009318 -0.000004990 12 1 0.000001180 -0.000010366 0.000007245 13 6 0.000008797 -0.000130069 -0.000011357 14 1 -0.000005449 -0.000009341 -0.000001010 15 1 -0.000022829 0.000038950 -0.000011373 16 1 -0.000019892 0.000021218 -0.000005562 17 8 0.000043610 0.000099404 -0.000066828 18 6 -0.000029464 -0.000170695 0.000169790 19 1 0.000025310 0.000028823 -0.000042824 20 1 0.000057330 0.000041678 -0.000040495 21 1 -0.000033004 0.000068386 -0.000089883 22 1 0.000025721 -0.000026948 0.000023342 ------------------------------------------------------------------- Cartesian Forces: Max 0.015232875 RMS 0.002934856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006244960 RMS 0.000920796 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 3 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.76D-06 DEPred=-4.09D-06 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 1.8643D+00 1.2663D-01 Trust test= 9.20D-01 RLast= 4.22D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00038 0.00237 0.00735 0.01574 0.01957 Eigenvalues --- 0.02158 0.02173 0.02196 0.02216 0.02229 Eigenvalues --- 0.02309 0.02403 0.02991 0.04691 0.06492 Eigenvalues --- 0.06986 0.07112 0.07523 0.15026 0.15450 Eigenvalues --- 0.15596 0.15946 0.15986 0.16054 0.16136 Eigenvalues --- 0.16160 0.16215 0.16274 0.16704 0.17760 Eigenvalues --- 0.21994 0.22777 0.23792 0.25032 0.26600 Eigenvalues --- 0.27707 0.31469 0.32238 0.33171 0.33609 Eigenvalues --- 0.34555 0.34697 0.34783 0.34924 0.35323 Eigenvalues --- 0.35523 0.35622 0.35836 0.36325 0.39970 Eigenvalues --- 0.42942 0.46067 0.46609 0.46939 0.47232 Eigenvalues --- 0.48960 0.50900 0.75925 0.957861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.36269521D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55063 0.71926 -0.26989 Iteration 1 RMS(Cart)= 0.00178231 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000708 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60548 0.00005 0.00003 0.00002 0.00005 2.60553 R2 2.29581 0.00001 0.00010 -0.00011 -0.00001 2.29580 R3 2.87298 -0.00003 0.00011 -0.00022 -0.00011 2.87287 R4 2.69028 0.00004 -0.00028 0.00040 0.00012 2.69040 R5 1.90673 -0.00002 -0.00005 -0.00000 -0.00005 1.90668 R6 2.66008 -0.00005 -0.00013 0.00018 0.00005 2.66013 R7 2.65024 -0.00005 -0.00015 0.00017 0.00002 2.65026 R8 2.64739 -0.00002 -0.00012 0.00013 0.00000 2.64739 R9 2.84816 0.00001 -0.00028 0.00029 0.00001 2.84816 R10 2.61958 0.00005 0.00001 0.00000 0.00001 2.61959 R11 2.04899 -0.00000 0.00004 -0.00004 -0.00001 2.04899 R12 2.62645 0.00003 0.00005 -0.00007 -0.00002 2.62643 R13 2.04674 -0.00000 0.00001 -0.00001 -0.00000 2.04673 R14 2.61419 0.00000 0.00011 -0.00012 -0.00001 2.61418 R15 2.04692 -0.00000 0.00002 -0.00002 -0.00000 2.04692 R16 2.05070 0.00000 -0.00007 0.00008 0.00001 2.05071 R17 2.06171 -0.00001 0.00007 -0.00007 -0.00001 2.06170 R18 2.05785 -0.00002 0.00011 -0.00015 -0.00005 2.05780 R19 2.06319 0.00003 0.00003 -0.00004 -0.00001 2.06318 R20 2.06587 0.00005 -0.00011 0.00016 0.00005 2.06592 R21 2.05603 -0.00002 0.00014 -0.00010 0.00004 2.05606 R22 2.06370 -0.00003 -0.00008 0.00002 -0.00006 2.06364 A1 2.17171 -0.00005 -0.00067 0.00081 0.00014 2.17186 A2 1.98642 0.00018 0.00048 -0.00017 0.00031 1.98673 A3 2.12436 -0.00012 0.00018 -0.00059 -0.00041 2.12395 A4 2.31562 0.00003 -0.00245 0.00282 0.00033 2.31596 A5 1.98574 0.00059 0.00034 -0.00023 0.00008 1.98582 A6 1.96531 -0.00009 0.00145 -0.00144 -0.00003 1.96529 A7 2.20133 -0.00008 -0.00152 0.00184 0.00032 2.20164 A8 1.99193 0.00006 0.00111 -0.00131 -0.00021 1.99172 A9 2.08891 0.00011 0.00036 -0.00044 -0.00008 2.08883 A10 2.04190 -0.00005 0.00013 -0.00016 -0.00002 2.04188 A11 2.17842 -0.00001 -0.00075 0.00093 0.00018 2.17860 A12 2.05788 0.00008 0.00075 -0.00083 -0.00008 2.05780 A13 2.15037 -0.00002 -0.00037 0.00045 0.00008 2.15045 A14 2.05370 0.00002 0.00009 -0.00012 -0.00003 2.05367 A15 2.07880 -0.00001 0.00029 -0.00033 -0.00004 2.07875 A16 2.07830 0.00001 0.00027 -0.00030 -0.00004 2.07826 A17 2.09804 -0.00002 -0.00006 0.00006 -0.00000 2.09804 A18 2.10670 -0.00000 -0.00019 0.00023 0.00004 2.10674 A19 2.08013 -0.00001 0.00007 -0.00010 -0.00003 2.08010 A20 2.10960 0.00002 -0.00015 0.00019 0.00004 2.10964 A21 2.09328 -0.00000 0.00009 -0.00010 -0.00001 2.09326 A22 2.12610 -0.00006 -0.00041 0.00051 0.00010 2.12620 A23 2.07104 0.00003 0.00009 -0.00006 0.00003 2.07107 A24 2.08583 0.00002 0.00032 -0.00045 -0.00013 2.08570 A25 1.91109 0.00001 0.00056 -0.00057 -0.00001 1.91108 A26 1.96050 0.00003 -0.00052 0.00058 0.00006 1.96056 A27 1.94411 -0.00002 -0.00009 0.00018 0.00009 1.94421 A28 1.90616 -0.00000 -0.00004 -0.00006 -0.00010 1.90606 A29 1.88234 0.00001 0.00012 -0.00001 0.00011 1.88245 A30 1.85730 -0.00002 -0.00002 -0.00014 -0.00016 1.85714 A31 1.90422 -0.00007 0.00041 -0.00095 -0.00054 1.90368 A32 1.89709 -0.00005 0.00081 -0.00101 -0.00020 1.89689 A33 1.97412 0.00019 -0.00110 0.00216 0.00106 1.97519 A34 1.88995 -0.00003 0.00009 -0.00064 -0.00054 1.88941 A35 1.88620 -0.00005 0.00022 -0.00023 -0.00001 1.88619 A36 1.91058 -0.00000 -0.00039 0.00055 0.00016 1.91074 D1 0.33066 -0.00179 0.00127 -0.00403 -0.00277 0.32789 D2 -3.02382 0.00165 -0.00341 0.00309 -0.00031 -3.02413 D3 -2.85030 -0.00171 0.00103 -0.00286 -0.00183 -2.85213 D4 0.07841 0.00173 -0.00364 0.00426 0.00062 0.07904 D5 1.60614 -0.00000 -0.00052 0.00502 0.00451 1.61065 D6 -2.61950 -0.00010 0.00029 0.00315 0.00344 -2.61606 D7 -0.49371 -0.00002 -0.00037 0.00457 0.00420 -0.48950 D8 -1.57362 0.00007 -0.00077 0.00619 0.00543 -1.56819 D9 0.48393 -0.00003 0.00004 0.00432 0.00436 0.48828 D10 2.60972 0.00006 -0.00061 0.00574 0.00512 2.61484 D11 0.31416 0.00624 -0.00000 0.00000 0.00000 0.31416 D12 -2.77842 0.00409 0.00171 -0.00230 -0.00059 -2.77901 D13 -2.61643 0.00278 0.00471 -0.00716 -0.00244 -2.61888 D14 0.57417 0.00063 0.00643 -0.00946 -0.00303 0.57114 D15 -3.06440 -0.00130 0.00004 -0.00082 -0.00079 -3.06519 D16 0.18698 -0.00138 -0.00152 -0.00012 -0.00165 0.18533 D17 0.02570 0.00096 -0.00176 0.00158 -0.00018 0.02553 D18 -3.00610 0.00088 -0.00331 0.00228 -0.00104 -3.00714 D19 3.09206 0.00101 -0.00021 0.00081 0.00058 3.09264 D20 -0.02694 0.00116 0.00004 0.00040 0.00043 -0.02651 D21 -0.00397 -0.00098 0.00142 -0.00140 0.00002 -0.00395 D22 -3.12296 -0.00083 0.00168 -0.00181 -0.00013 -3.12309 D23 -0.01830 -0.00039 0.00069 -0.00057 0.00012 -0.01817 D24 -3.13223 -0.00025 0.00034 -0.00041 -0.00007 -3.13230 D25 3.02133 -0.00033 0.00205 -0.00110 0.00094 3.02226 D26 -0.09261 -0.00018 0.00170 -0.00095 0.00075 -0.09186 D27 2.79957 0.00004 0.00169 0.00081 0.00250 2.80207 D28 -1.36263 0.00006 0.00168 0.00073 0.00241 -1.36022 D29 0.71907 0.00005 0.00123 0.00108 0.00231 0.72139 D30 -0.23132 -0.00003 0.00015 0.00147 0.00163 -0.22969 D31 1.88967 -0.00001 0.00014 0.00140 0.00154 1.89121 D32 -2.31182 -0.00003 -0.00030 0.00174 0.00144 -2.31037 D33 -0.01167 -0.00019 0.00080 -0.00070 0.00009 -0.01157 D34 -3.13519 0.00007 -0.00019 0.00022 0.00003 -3.13516 D35 3.10189 -0.00034 0.00115 -0.00086 0.00028 3.10217 D36 -0.02164 -0.00007 0.00016 0.00006 0.00022 -0.02142 D37 0.03393 0.00021 -0.00118 0.00093 -0.00025 0.03368 D38 -3.12793 0.00032 -0.00087 0.00056 -0.00031 -3.12824 D39 -3.12582 -0.00006 -0.00019 0.00000 -0.00019 -3.12601 D40 -0.00450 0.00005 0.00012 -0.00036 -0.00024 -0.00474 D41 -0.02662 0.00038 0.00010 0.00010 0.00020 -0.02642 D42 3.09219 0.00022 -0.00016 0.00052 0.00035 3.09254 D43 3.13505 0.00027 -0.00021 0.00046 0.00025 3.13530 D44 -0.02933 0.00012 -0.00047 0.00087 0.00041 -0.02892 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008221 0.001800 NO RMS Displacement 0.001782 0.001200 NO Predicted change in Energy=-9.014775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221316 -0.412796 0.018126 2 7 0 -0.002546 -0.048315 1.329748 3 6 0 1.169677 -0.002880 2.136437 4 6 0 2.498241 -0.002012 1.671164 5 6 0 3.510675 -0.048199 2.638366 6 6 0 3.258260 -0.072443 4.001205 7 6 0 1.941673 -0.036250 4.445007 8 6 0 0.916959 -0.017678 3.515861 9 1 0 -0.113343 -0.035732 3.856131 10 1 0 1.711560 -0.041439 5.503453 11 1 0 4.079225 -0.102127 4.707043 12 1 0 4.538239 -0.039088 2.292410 13 6 0 2.905879 0.178819 0.231466 14 1 0 3.953116 0.481154 0.184759 15 1 0 2.768462 -0.728627 -0.354580 16 1 0 2.311576 0.953931 -0.256395 17 8 0 0.541034 -1.088975 -0.643347 18 6 0 -1.552241 0.066467 -0.538767 19 1 0 -1.408450 1.035796 -1.023428 20 1 0 -1.891509 -0.643369 -1.290314 21 1 0 -2.322063 0.181585 0.227165 22 1 0 -0.786018 0.422177 1.757344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378789 0.000000 3 C 2.567126 1.423699 0.000000 4 C 3.208936 2.524410 1.407680 0.000000 5 C 4.574533 3.749027 2.394631 1.400941 0.000000 6 C 5.299831 4.215462 2.800782 2.451873 1.386229 7 C 4.941416 3.672189 2.434458 2.829337 2.392878 8 C 3.699451 2.371817 1.402460 2.429733 2.738300 9 H 3.857994 2.528842 2.145825 3.405229 3.823168 10 H 5.827755 4.511986 3.410560 3.912398 3.383132 11 H 6.370017 5.298101 3.883727 3.424339 2.146062 12 H 5.288231 4.641716 3.372365 2.132818 1.084277 13 C 3.189808 3.117171 2.583859 1.507183 2.492084 14 H 4.272330 4.151940 3.433784 2.135302 2.548756 15 H 3.029428 3.313348 3.047620 2.169016 3.157783 16 H 2.891167 2.979179 2.818699 2.159666 3.289642 17 O 1.214884 2.295988 3.049917 3.220110 4.546606 18 C 1.520257 2.430242 3.817115 4.614638 5.978331 19 H 2.143022 2.947762 4.208365 4.857994 6.227485 20 H 2.134179 3.284356 4.639365 5.334003 6.706142 21 H 2.193199 2.578508 3.983917 5.035293 6.315657 22 H 2.010211 1.008974 2.036941 3.312661 4.411238 6 7 8 9 10 6 C 0.000000 7 C 1.389847 0.000000 8 C 2.391704 1.383364 0.000000 9 H 3.374923 2.137724 1.085188 0.000000 10 H 2.156384 1.083183 2.140672 2.458450 0.000000 11 H 1.083085 2.154561 3.380233 4.278561 2.498757 12 H 2.135284 3.372809 3.822427 4.907387 4.277956 13 C 3.794501 4.327804 3.844693 4.722280 5.410061 14 H 3.918489 4.739550 4.534680 5.502929 5.795359 15 H 4.432081 4.919249 4.349002 5.149270 5.992146 16 H 4.480716 4.818763 4.137498 4.875708 5.875936 17 O 5.476177 5.381577 4.311381 4.667208 6.344337 18 C 6.616008 6.087363 4.748056 4.625581 6.868221 19 H 6.946461 6.502030 5.207925 5.160966 7.314033 20 H 7.405825 6.925011 5.601633 5.478776 7.713604 21 H 6.741507 6.001424 4.620226 4.253829 6.645229 22 H 4.651424 3.856681 2.487164 2.251017 4.526165 11 12 13 14 15 11 H 0.000000 12 H 2.458682 0.000000 13 C 4.635350 2.638100 0.000000 14 H 4.561488 2.248380 1.091006 0.000000 15 H 5.265989 3.257934 1.088941 1.777038 0.000000 16 H 5.373599 3.527112 1.091789 1.764310 1.746250 17 O 6.489942 5.069377 2.822250 3.846215 2.274790 18 C 7.698075 6.717190 4.525562 5.568160 4.397109 19 H 8.015470 6.892987 4.574124 5.523924 4.583355 20 H 8.480029 7.385304 5.099680 6.131886 4.753755 21 H 7.818331 7.167822 5.227945 6.282469 5.203879 22 H 5.713686 5.370919 4.002203 4.993585 4.291725 16 17 18 19 20 16 H 0.000000 17 O 2.730937 0.000000 18 C 3.974469 2.393278 0.000000 19 H 3.799162 2.908539 1.093239 0.000000 20 H 4.613705 2.556246 1.088022 1.767532 0.000000 21 H 4.722389 3.251067 1.092031 1.768714 1.780076 22 H 3.732692 3.131767 2.446580 2.914900 3.412583 21 22 21 H 0.000000 22 H 2.181460 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3293731 0.7414210 0.5876296 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.2804190105 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.15D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.59D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000331 0.001840 -0.000478 Rot= 1.000000 -0.000186 0.000023 -0.000046 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(RB3LYP) = -479.719680070 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001215403 -0.006875510 0.002164890 2 7 0.001879717 0.015116220 -0.003650622 3 6 -0.000612357 -0.014691203 0.001769320 4 6 -0.000051154 0.006471282 -0.000213174 5 6 -0.000020492 0.000013501 -0.000031057 6 6 -0.000015079 -0.000001209 0.000018207 7 6 0.000011517 0.000001287 0.000013423 8 6 -0.000003429 -0.000003797 -0.000027656 9 1 -0.000003049 0.000000840 0.000004810 10 1 -0.000005815 -0.000004379 -0.000002403 11 1 0.000002523 0.000005671 -0.000003936 12 1 0.000000919 -0.000008990 0.000005092 13 6 0.000038759 -0.000101972 -0.000016531 14 1 -0.000005243 0.000009778 0.000005007 15 1 -0.000017480 0.000039254 0.000005040 16 1 -0.000015832 0.000028754 -0.000000155 17 8 0.000000907 0.000034204 -0.000051232 18 6 -0.000036087 -0.000120319 0.000098741 19 1 0.000017652 0.000026834 -0.000026892 20 1 0.000040280 0.000029774 -0.000023872 21 1 -0.000012896 0.000048436 -0.000056850 22 1 0.000022041 -0.000018455 0.000019850 ------------------------------------------------------------------- Cartesian Forces: Max 0.015116220 RMS 0.002913187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006263577 RMS 0.000922766 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 3 out of 41 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= -9.02D-07 DEPred=-9.01D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.36D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00037 0.00221 0.00753 0.01582 0.01955 Eigenvalues --- 0.02167 0.02194 0.02201 0.02223 0.02231 Eigenvalues --- 0.02328 0.02478 0.03008 0.04638 0.06478 Eigenvalues --- 0.06857 0.07183 0.07266 0.14925 0.15385 Eigenvalues --- 0.15562 0.15909 0.15985 0.16033 0.16100 Eigenvalues --- 0.16166 0.16214 0.16341 0.16627 0.18081 Eigenvalues --- 0.21990 0.22772 0.23852 0.24933 0.26292 Eigenvalues --- 0.27583 0.31446 0.32303 0.33005 0.33565 Eigenvalues --- 0.34544 0.34646 0.34753 0.34938 0.35376 Eigenvalues --- 0.35522 0.35623 0.35858 0.36327 0.40266 Eigenvalues --- 0.42983 0.46270 0.46643 0.46919 0.47216 Eigenvalues --- 0.49394 0.51191 0.79430 0.957611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.68755536D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.22600 -1.28109 0.10546 -0.05037 Iteration 1 RMS(Cart)= 0.00203930 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60553 -0.00000 0.00007 -0.00009 -0.00002 2.60552 R2 2.29580 0.00001 0.00000 0.00001 0.00002 2.29581 R3 2.87287 -0.00001 -0.00013 -0.00002 -0.00014 2.87273 R4 2.69040 0.00003 0.00010 0.00004 0.00014 2.69054 R5 1.90668 -0.00002 -0.00007 0.00001 -0.00006 1.90663 R6 2.66013 -0.00001 0.00004 0.00003 0.00006 2.66019 R7 2.65026 -0.00004 0.00000 -0.00003 -0.00002 2.65024 R8 2.64739 -0.00002 -0.00002 -0.00004 -0.00006 2.64734 R9 2.84816 0.00000 -0.00005 0.00002 -0.00002 2.84814 R10 2.61959 0.00004 0.00001 0.00004 0.00005 2.61964 R11 2.04899 -0.00000 -0.00000 -0.00001 -0.00001 2.04898 R12 2.62643 0.00002 -0.00001 -0.00003 -0.00004 2.62639 R13 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R14 2.61418 0.00000 0.00001 0.00001 0.00002 2.61420 R15 2.04692 -0.00000 0.00000 -0.00001 -0.00000 2.04691 R16 2.05071 0.00000 0.00000 0.00002 0.00002 2.05073 R17 2.06170 -0.00000 0.00001 -0.00002 -0.00001 2.06169 R18 2.05780 -0.00003 -0.00003 -0.00012 -0.00015 2.05766 R19 2.06318 0.00003 -0.00001 0.00014 0.00013 2.06331 R20 2.06592 0.00004 0.00004 0.00007 0.00011 2.06603 R21 2.05606 -0.00002 0.00007 -0.00004 0.00003 2.05610 R22 2.06364 -0.00002 -0.00010 -0.00002 -0.00012 2.06352 A1 2.17186 0.00000 0.00001 0.00014 0.00015 2.17201 A2 1.98673 0.00009 0.00053 0.00002 0.00055 1.98728 A3 2.12395 -0.00009 -0.00050 -0.00017 -0.00067 2.12328 A4 2.31596 0.00015 -0.00012 0.00040 0.00028 2.31624 A5 1.98582 0.00053 0.00019 -0.00003 0.00015 1.98597 A6 1.96529 -0.00015 0.00025 -0.00046 -0.00022 1.96507 A7 2.20164 0.00000 0.00009 0.00020 0.00028 2.20192 A8 1.99172 -0.00001 -0.00004 -0.00020 -0.00024 1.99148 A9 2.08883 0.00010 -0.00003 0.00000 -0.00003 2.08880 A10 2.04188 -0.00006 0.00000 -0.00006 -0.00005 2.04182 A11 2.17860 0.00005 0.00006 -0.00001 0.00005 2.17864 A12 2.05780 0.00002 0.00005 -0.00002 0.00003 2.05783 A13 2.15045 -0.00000 0.00002 0.00006 0.00008 2.15052 A14 2.05367 0.00001 -0.00002 0.00001 -0.00001 2.05366 A15 2.07875 -0.00001 0.00000 -0.00007 -0.00007 2.07869 A16 2.07826 0.00001 0.00001 -0.00002 -0.00002 2.07824 A17 2.09804 -0.00001 -0.00001 -0.00003 -0.00004 2.09800 A18 2.10674 -0.00000 0.00001 0.00005 0.00006 2.10680 A19 2.08010 -0.00001 -0.00002 -0.00003 -0.00005 2.08005 A20 2.10964 0.00001 0.00002 0.00006 0.00008 2.10972 A21 2.09326 -0.00000 0.00000 -0.00003 -0.00003 2.09324 A22 2.12620 -0.00005 0.00004 0.00004 0.00008 2.12629 A23 2.07107 0.00002 0.00005 -0.00001 0.00004 2.07111 A24 2.08570 0.00002 -0.00010 -0.00003 -0.00012 2.08558 A25 1.91108 -0.00000 0.00009 -0.00005 0.00004 1.91112 A26 1.96056 0.00002 -0.00002 0.00025 0.00023 1.96079 A27 1.94421 -0.00003 0.00011 -0.00037 -0.00025 1.94395 A28 1.90606 0.00001 -0.00014 0.00035 0.00021 1.90627 A29 1.88245 0.00000 0.00016 -0.00021 -0.00004 1.88241 A30 1.85714 -0.00000 -0.00021 0.00002 -0.00018 1.85695 A31 1.90368 -0.00005 -0.00063 -0.00022 -0.00084 1.90284 A32 1.89689 -0.00003 -0.00012 -0.00014 -0.00026 1.89663 A33 1.97519 0.00011 0.00118 0.00032 0.00150 1.97668 A34 1.88941 -0.00002 -0.00070 -0.00007 -0.00076 1.88865 A35 1.88619 -0.00003 0.00003 -0.00014 -0.00012 1.88608 A36 1.91074 0.00000 0.00015 0.00023 0.00038 1.91112 D1 0.32789 -0.00173 -0.00298 0.00176 -0.00122 0.32667 D2 -3.02413 0.00170 -0.00100 0.00111 0.00012 -3.02401 D3 -2.85213 -0.00170 -0.00187 0.00164 -0.00023 -2.85236 D4 0.07904 0.00173 0.00011 0.00099 0.00111 0.08014 D5 1.61065 0.00000 0.00570 0.00036 0.00606 1.61671 D6 -2.61606 -0.00006 0.00444 0.00008 0.00452 -2.61154 D7 -0.48950 -0.00000 0.00533 0.00049 0.00582 -0.48369 D8 -1.56819 0.00004 0.00678 0.00025 0.00703 -1.56116 D9 0.48828 -0.00002 0.00553 -0.00003 0.00550 0.49378 D10 2.61484 0.00004 0.00642 0.00038 0.00679 2.62163 D11 0.31416 0.00626 0.00000 0.00000 0.00000 0.31416 D12 -2.77901 0.00412 -0.00032 -0.00004 -0.00037 -2.77938 D13 -2.61888 0.00280 -0.00196 0.00061 -0.00136 -2.62024 D14 0.57114 0.00066 -0.00229 0.00056 -0.00173 0.56941 D15 -3.06519 -0.00128 -0.00087 0.00029 -0.00059 -3.06578 D16 0.18533 -0.00134 -0.00212 0.00131 -0.00081 0.18452 D17 0.02553 0.00097 -0.00053 0.00033 -0.00020 0.02533 D18 -3.00714 0.00091 -0.00178 0.00136 -0.00042 -3.00756 D19 3.09264 0.00100 0.00060 -0.00013 0.00046 3.09310 D20 -0.02651 0.00116 0.00046 -0.00010 0.00036 -0.02615 D21 -0.00395 -0.00099 0.00029 -0.00019 0.00010 -0.00385 D22 -3.12309 -0.00083 0.00015 -0.00016 -0.00000 -3.12310 D23 -0.01817 -0.00040 0.00028 -0.00018 0.00011 -0.01807 D24 -3.13230 -0.00025 0.00001 -0.00011 -0.00010 -3.13239 D25 3.02226 -0.00034 0.00144 -0.00113 0.00031 3.02258 D26 -0.09186 -0.00019 0.00117 -0.00106 0.00011 -0.09175 D27 2.80207 0.00002 0.00296 -0.00000 0.00296 2.80503 D28 -1.36022 0.00005 0.00283 0.00057 0.00341 -1.35681 D29 0.72139 0.00004 0.00263 0.00052 0.00315 0.72454 D30 -0.22969 -0.00003 0.00171 0.00104 0.00275 -0.22694 D31 1.89121 -0.00001 0.00158 0.00161 0.00319 1.89440 D32 -2.31037 -0.00002 0.00138 0.00156 0.00294 -2.30744 D33 -0.01157 -0.00020 0.00023 -0.00014 0.00009 -0.01148 D34 -3.13516 0.00008 0.00000 0.00009 0.00010 -3.13507 D35 3.10217 -0.00035 0.00051 -0.00021 0.00030 3.10247 D36 -0.02142 -0.00008 0.00028 0.00002 0.00030 -0.02111 D37 0.03368 0.00022 -0.00049 0.00030 -0.00019 0.03348 D38 -3.12824 0.00032 -0.00053 0.00023 -0.00030 -3.12854 D39 -3.12601 -0.00006 -0.00026 0.00006 -0.00020 -3.12621 D40 -0.00474 0.00005 -0.00030 -0.00000 -0.00031 -0.00505 D41 -0.02642 0.00037 0.00024 -0.00014 0.00010 -0.02632 D42 3.09254 0.00022 0.00038 -0.00017 0.00021 3.09275 D43 3.13530 0.00027 0.00028 -0.00008 0.00020 3.13550 D44 -0.02892 0.00011 0.00042 -0.00011 0.00031 -0.02861 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009728 0.001800 NO RMS Displacement 0.002039 0.001200 NO Predicted change in Energy=-4.140896D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221743 -0.412376 0.018073 2 7 0 -0.002477 -0.048622 1.329806 3 6 0 1.169927 -0.003318 2.136370 4 6 0 2.498576 -0.001844 1.671244 5 6 0 3.510841 -0.047554 2.638602 6 6 0 3.258300 -0.072024 4.001440 7 6 0 1.941659 -0.036672 4.445084 8 6 0 0.917093 -0.018460 3.515755 9 1 0 -0.113229 -0.036980 3.855973 10 1 0 1.711335 -0.042331 5.503478 11 1 0 4.079242 -0.101224 4.707323 12 1 0 4.538453 -0.038067 2.292815 13 6 0 2.906352 0.178883 0.231585 14 1 0 3.954265 0.478830 0.184813 15 1 0 2.766415 -0.727592 -0.355224 16 1 0 2.313696 0.955866 -0.255451 17 8 0 0.540903 -1.087015 -0.644648 18 6 0 -1.552884 0.066323 -0.538577 19 1 0 -1.407530 1.033043 -1.028094 20 1 0 -1.893791 -0.645991 -1.287056 21 1 0 -2.322120 0.186732 0.227040 22 1 0 -0.786194 0.420393 1.758502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378781 0.000000 3 C 2.567343 1.423773 0.000000 4 C 3.209617 2.524685 1.407712 0.000000 5 C 4.575199 3.749180 2.394593 1.400911 0.000000 6 C 5.300354 4.215548 2.800806 2.451922 1.386256 7 C 4.941648 3.672161 2.434511 2.829409 2.392871 8 C 3.699445 2.371685 1.402447 2.429729 2.738206 9 H 3.857742 2.528621 2.145846 3.405260 3.823086 10 H 5.827812 4.511844 3.410581 3.912468 3.383159 11 H 6.370585 5.298190 3.883748 3.424348 2.146059 12 H 5.289047 4.641933 3.372336 2.132783 1.084272 13 C 3.190635 3.117552 2.583907 1.507170 2.492069 14 H 4.273299 4.152712 3.434178 2.135311 2.548486 15 H 3.027837 3.311659 3.046537 2.169106 3.159053 16 H 2.894020 2.981055 2.819406 2.159524 3.288700 17 O 1.214893 2.296081 3.050267 3.220782 4.547608 18 C 1.520181 2.430603 3.817577 4.615440 5.979025 19 H 2.142381 2.950231 4.210839 4.859535 6.229183 20 H 2.133936 3.283578 4.638883 5.334731 6.706636 21 H 2.194125 2.579191 3.984476 5.035911 6.316166 22 H 2.010274 1.008945 2.036842 3.312946 4.411129 6 7 8 9 10 6 C 0.000000 7 C 1.389825 0.000000 8 C 2.391655 1.383373 0.000000 9 H 3.374848 2.137666 1.085197 0.000000 10 H 2.156409 1.083180 2.140663 2.458320 0.000000 11 H 1.083083 2.154576 3.380218 4.278520 2.498862 12 H 2.135262 3.372774 3.822331 4.907301 4.277964 13 C 3.794553 4.327894 3.844719 4.722356 5.410162 14 H 3.918475 4.739856 4.535072 5.503451 5.795735 15 H 4.433086 4.919406 4.348257 5.148152 5.992260 16 H 4.479951 4.818566 4.137850 4.876424 5.875756 17 O 5.477280 5.382444 4.311876 4.667553 6.345134 18 C 6.616524 6.087636 4.748219 4.625511 6.868287 19 H 6.948911 6.505154 5.211151 5.164714 7.317458 20 H 7.405517 6.923827 5.600166 5.476499 7.711854 21 H 6.741969 6.001801 4.620633 4.254222 6.645452 22 H 4.650934 3.855881 2.486306 2.249768 4.525110 11 12 13 14 15 11 H 0.000000 12 H 2.458600 0.000000 13 C 4.635338 2.638084 0.000000 14 H 4.561270 2.247695 1.090998 0.000000 15 H 5.267375 3.260012 1.088864 1.777100 0.000000 16 H 5.372497 3.525778 1.091856 1.764330 1.746122 17 O 6.491165 5.070443 2.822345 3.845896 2.272852 18 C 7.698596 6.718041 4.526655 5.569752 4.395482 19 H 8.017870 6.894232 4.574490 5.525137 4.579782 20 H 8.479768 7.386394 5.101770 6.134441 4.753155 21 H 7.818778 7.168363 5.228480 6.283320 5.202711 22 H 5.713151 5.370991 4.003086 4.995184 4.290308 16 17 18 19 20 16 H 0.000000 17 O 2.732697 0.000000 18 C 3.977673 2.392777 0.000000 19 H 3.801376 2.904836 1.093299 0.000000 20 H 4.618777 2.556350 1.088039 1.767107 0.000000 21 H 4.723892 3.252564 1.091967 1.768637 1.780275 22 H 3.735245 3.131868 2.447397 2.920020 3.411652 21 22 21 H 0.000000 22 H 2.181523 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3294819 0.7413045 0.5874871 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.2606197282 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.15D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.58D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000037 0.000657 -0.000044 Rot= 1.000000 -0.000116 -0.000005 -0.000065 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(RB3LYP) = -479.719680513 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001168873 -0.006809360 0.002155832 2 7 0.001892781 0.015050150 -0.003651363 3 6 -0.000642641 -0.014657442 0.001752295 4 6 -0.000085260 0.006430763 -0.000230067 5 6 -0.000003444 0.000002297 -0.000004741 6 6 -0.000007693 0.000003809 0.000003525 7 6 0.000008727 -0.000006104 0.000001572 8 6 -0.000004557 -0.000001972 -0.000003299 9 1 -0.000001013 -0.000001877 -0.000002424 10 1 -0.000001827 0.000004795 -0.000000890 11 1 0.000000888 -0.000001202 -0.000000959 12 1 0.000001552 -0.000003368 0.000002032 13 6 0.000020665 -0.000023168 -0.000016502 14 1 -0.000005070 0.000009121 0.000002551 15 1 -0.000005555 0.000001996 0.000006989 16 1 -0.000002016 0.000017259 0.000004859 17 8 0.000008361 -0.000009970 -0.000015326 18 6 -0.000023867 -0.000032445 -0.000004145 19 1 0.000006355 0.000013510 -0.000000243 20 1 0.000007520 0.000008288 0.000001859 21 1 0.000005059 0.000011732 -0.000003055 22 1 -0.000000092 -0.000006813 0.000001502 ------------------------------------------------------------------- Cartesian Forces: Max 0.015050150 RMS 0.002901272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006259024 RMS 0.000921853 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 3 out of 41 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= -4.43D-07 DEPred=-4.14D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.70D-02 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00037 0.00216 0.00754 0.01599 0.01959 Eigenvalues --- 0.02167 0.02191 0.02197 0.02224 0.02244 Eigenvalues --- 0.02324 0.02433 0.02993 0.04588 0.06369 Eigenvalues --- 0.06820 0.07174 0.07348 0.14888 0.15337 Eigenvalues --- 0.15631 0.15899 0.15984 0.16039 0.16088 Eigenvalues --- 0.16165 0.16222 0.16512 0.16615 0.18123 Eigenvalues --- 0.21991 0.22777 0.23882 0.24951 0.26551 Eigenvalues --- 0.27563 0.31458 0.32323 0.32879 0.33559 Eigenvalues --- 0.34532 0.34636 0.34739 0.34959 0.35370 Eigenvalues --- 0.35523 0.35623 0.35852 0.36325 0.40209 Eigenvalues --- 0.43004 0.46250 0.46633 0.46906 0.47235 Eigenvalues --- 0.49478 0.52064 0.78787 0.958391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.28142296D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31147 -0.51660 0.20328 -0.00309 0.00495 Iteration 1 RMS(Cart)= 0.00043179 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60552 -0.00005 -0.00002 -0.00009 -0.00011 2.60541 R2 2.29581 0.00002 0.00001 0.00002 0.00003 2.29584 R3 2.87273 0.00001 -0.00002 0.00005 0.00003 2.87275 R4 2.69054 -0.00000 0.00002 -0.00002 0.00000 2.69054 R5 1.90663 -0.00000 -0.00001 -0.00000 -0.00001 1.90662 R6 2.66019 -0.00002 0.00001 0.00001 0.00002 2.66021 R7 2.65024 -0.00003 -0.00001 -0.00001 -0.00002 2.65022 R8 2.64734 -0.00000 -0.00002 -0.00000 -0.00002 2.64732 R9 2.84814 0.00001 -0.00000 0.00002 0.00002 2.84816 R10 2.61964 0.00003 0.00001 -0.00000 0.00001 2.61966 R11 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R12 2.62639 0.00002 -0.00001 -0.00000 -0.00001 2.62637 R13 2.04673 0.00000 -0.00000 0.00000 0.00000 2.04673 R14 2.61420 -0.00000 0.00001 0.00001 0.00002 2.61421 R15 2.04691 -0.00000 -0.00000 -0.00000 -0.00000 2.04691 R16 2.05073 -0.00000 0.00000 -0.00000 0.00000 2.05073 R17 2.06169 -0.00000 -0.00000 -0.00001 -0.00001 2.06167 R18 2.05766 -0.00000 -0.00004 0.00001 -0.00003 2.05763 R19 2.06331 0.00001 0.00004 0.00002 0.00006 2.06337 R20 2.06603 0.00001 0.00003 0.00001 0.00004 2.06607 R21 2.05610 -0.00001 -0.00000 -0.00002 -0.00002 2.05608 R22 2.06352 -0.00000 -0.00002 0.00000 -0.00002 2.06350 A1 2.17201 0.00001 0.00004 -0.00001 0.00004 2.17205 A2 1.98728 -0.00000 0.00008 -0.00003 0.00005 1.98732 A3 2.12328 -0.00000 -0.00012 0.00004 -0.00008 2.12320 A4 2.31624 0.00018 0.00009 -0.00003 0.00006 2.31630 A5 1.98597 0.00049 0.00001 -0.00001 0.00000 1.98597 A6 1.96507 -0.00014 -0.00009 0.00007 -0.00003 1.96504 A7 2.20192 -0.00001 0.00006 -0.00008 -0.00002 2.20190 A8 1.99148 0.00000 -0.00006 0.00006 0.00000 1.99148 A9 2.08880 0.00009 0.00000 0.00001 0.00001 2.08881 A10 2.04182 -0.00006 -0.00002 0.00001 -0.00001 2.04181 A11 2.17864 0.00006 -0.00000 -0.00003 -0.00003 2.17861 A12 2.05783 -0.00000 0.00001 0.00002 0.00003 2.05785 A13 2.15052 -0.00001 0.00002 -0.00002 -0.00000 2.15052 A14 2.05366 0.00001 0.00000 0.00002 0.00002 2.05368 A15 2.07869 -0.00001 -0.00002 -0.00000 -0.00002 2.07867 A16 2.07824 0.00001 -0.00000 0.00001 0.00001 2.07825 A17 2.09800 -0.00001 -0.00001 -0.00001 -0.00003 2.09797 A18 2.10680 -0.00001 0.00001 0.00000 0.00002 2.10681 A19 2.08005 -0.00000 -0.00001 0.00001 -0.00000 2.08004 A20 2.10972 0.00001 0.00002 -0.00000 0.00001 2.10973 A21 2.09324 -0.00000 -0.00001 -0.00000 -0.00001 2.09323 A22 2.12629 -0.00005 0.00001 -0.00002 -0.00001 2.12628 A23 2.07111 0.00002 0.00000 -0.00001 -0.00001 2.07111 A24 2.08558 0.00003 -0.00002 0.00003 0.00001 2.08559 A25 1.91112 0.00000 0.00000 0.00001 0.00001 1.91113 A26 1.96079 -0.00000 0.00007 -0.00004 0.00003 1.96082 A27 1.94395 -0.00001 -0.00010 -0.00005 -0.00015 1.94380 A28 1.90627 0.00001 0.00009 0.00005 0.00014 1.90641 A29 1.88241 -0.00000 -0.00004 -0.00005 -0.00009 1.88232 A30 1.85695 0.00001 -0.00002 0.00008 0.00006 1.85701 A31 1.90284 -0.00001 -0.00015 -0.00003 -0.00018 1.90266 A32 1.89663 0.00000 -0.00005 0.00008 0.00003 1.89667 A33 1.97668 0.00000 0.00024 -0.00009 0.00014 1.97683 A34 1.88865 0.00000 -0.00011 0.00006 -0.00005 1.88860 A35 1.88608 -0.00000 -0.00004 -0.00004 -0.00008 1.88600 A36 1.91112 0.00001 0.00009 0.00003 0.00012 1.91124 D1 0.32667 -0.00171 0.00010 -0.00014 -0.00004 0.32663 D2 -3.02401 0.00171 0.00016 0.00000 0.00016 -3.02385 D3 -2.85236 -0.00170 0.00022 -0.00011 0.00012 -2.85225 D4 0.08014 0.00172 0.00027 0.00004 0.00031 0.08046 D5 1.61671 -0.00000 0.00088 -0.00009 0.00079 1.61749 D6 -2.61154 -0.00001 0.00064 0.00001 0.00065 -2.61090 D7 -0.48369 0.00001 0.00087 0.00004 0.00091 -0.48277 D8 -1.56116 -0.00000 0.00100 -0.00006 0.00094 -1.56022 D9 0.49378 -0.00000 0.00075 0.00005 0.00080 0.49458 D10 2.62163 0.00001 0.00099 0.00008 0.00107 2.62270 D11 0.31416 0.00626 0.00000 0.00000 -0.00000 0.31416 D12 -2.77938 0.00412 -0.00005 0.00020 0.00014 -2.77923 D13 -2.62024 0.00281 -0.00006 -0.00013 -0.00020 -2.62043 D14 0.56941 0.00067 -0.00012 0.00006 -0.00005 0.56936 D15 -3.06578 -0.00128 -0.00005 0.00020 0.00014 -3.06564 D16 0.18452 -0.00133 0.00005 0.00023 0.00028 0.18481 D17 0.02533 0.00097 0.00000 -0.00001 -0.00001 0.02532 D18 -3.00756 0.00092 0.00010 0.00003 0.00013 -3.00743 D19 3.09310 0.00100 0.00005 -0.00012 -0.00007 3.09303 D20 -0.02615 0.00116 0.00005 -0.00011 -0.00007 -0.02622 D21 -0.00385 -0.00099 0.00000 0.00006 0.00007 -0.00378 D22 -3.12310 -0.00083 -0.00000 0.00007 0.00007 -3.12303 D23 -0.01807 -0.00040 -0.00001 -0.00003 -0.00004 -0.01811 D24 -3.13239 -0.00025 -0.00003 -0.00003 -0.00007 -3.13246 D25 3.02258 -0.00035 -0.00010 -0.00007 -0.00017 3.02240 D26 -0.09175 -0.00020 -0.00013 -0.00007 -0.00020 -0.09195 D27 2.80503 0.00002 0.00052 -0.00004 0.00049 2.80552 D28 -1.35681 0.00003 0.00069 0.00001 0.00069 -1.35612 D29 0.72454 0.00003 0.00064 0.00005 0.00068 0.72522 D30 -0.22694 -0.00003 0.00063 0.00000 0.00063 -0.22631 D31 1.89440 -0.00002 0.00079 0.00005 0.00084 1.89523 D32 -2.30744 -0.00002 0.00074 0.00009 0.00083 -2.30661 D33 -0.01148 -0.00020 0.00001 0.00003 0.00004 -0.01145 D34 -3.13507 0.00007 0.00003 -0.00001 0.00002 -3.13505 D35 3.10247 -0.00035 0.00003 0.00003 0.00006 3.10253 D36 -0.02111 -0.00008 0.00005 -0.00001 0.00005 -0.02107 D37 0.03348 0.00022 -0.00000 0.00002 0.00002 0.03350 D38 -3.12854 0.00033 -0.00002 0.00006 0.00004 -3.12850 D39 -3.12621 -0.00006 -0.00002 0.00006 0.00004 -3.12618 D40 -0.00505 0.00005 -0.00004 0.00010 0.00006 -0.00499 D41 -0.02632 0.00037 -0.00000 -0.00007 -0.00007 -0.02639 D42 3.09275 0.00021 0.00000 -0.00008 -0.00008 3.09267 D43 3.13550 0.00027 0.00001 -0.00011 -0.00009 3.13541 D44 -0.02861 0.00011 0.00002 -0.00012 -0.00010 -0.02871 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001786 0.001800 YES RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-3.709370D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3788 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2149 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5202 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4238 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0089 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4024 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5072 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3863 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3898 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0831 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3834 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0852 -DE/DX = 0.0 ! ! R17 R(13,14) 1.091 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0889 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0919 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0933 -DE/DX = 0.0 ! ! R21 R(18,20) 1.088 -DE/DX = 0.0 ! ! R22 R(18,21) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,17) 124.447 -DE/DX = 0.0 ! ! A2 A(2,1,18) 113.8625 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.6549 -DE/DX = 0.0 ! ! A4 A(1,2,3) 132.7107 -DE/DX = 0.0002 ! ! A5 A(1,2,22) 113.7874 -DE/DX = 0.0005 ! ! A6 A(3,2,22) 112.5901 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 126.161 -DE/DX = 0.0 ! ! A8 A(2,3,8) 114.1036 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.6794 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 116.9879 -DE/DX = -0.0001 ! ! A11 A(3,4,13) 124.827 -DE/DX = 0.0001 ! ! A12 A(5,4,13) 117.9048 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.216 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.6661 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.0999 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.0747 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.2066 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.7106 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.1781 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.8779 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.9337 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.8272 -DE/DX = -0.0001 ! ! A23 A(3,8,9) 118.6659 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.4947 -DE/DX = 0.0 ! ! A25 A(4,13,14) 109.499 -DE/DX = 0.0 ! ! A26 A(4,13,15) 112.345 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.3802 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.2211 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8541 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.3956 -DE/DX = 0.0 ! ! A31 A(1,18,19) 109.0246 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.669 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.2557 -DE/DX = 0.0 ! ! A34 A(19,18,20) 108.2116 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.0642 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.4991 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 18.7168 -DE/DX = -0.0017 ! ! D2 D(17,1,2,22) -173.2629 -DE/DX = 0.0017 ! ! D3 D(18,1,2,3) -163.4284 -DE/DX = -0.0017 ! ! D4 D(18,1,2,22) 4.5919 -DE/DX = 0.0017 ! ! D5 D(2,1,18,19) 92.6305 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -149.6304 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -27.7132 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -89.4477 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 28.2914 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 150.2086 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 18.0002 -DE/DX = 0.0063 ! ! D12 D(1,2,3,8) -159.2467 -DE/DX = 0.0041 ! ! D13 D(22,2,3,4) -150.1285 -DE/DX = 0.0028 ! ! D14 D(22,2,3,8) 32.6247 -DE/DX = 0.0007 ! ! D15 D(2,3,4,5) -175.6562 -DE/DX = -0.0013 ! ! D16 D(2,3,4,13) 10.5723 -DE/DX = -0.0013 ! ! D17 D(8,3,4,5) 1.4511 -DE/DX = 0.001 ! ! D18 D(8,3,4,13) -172.3204 -DE/DX = 0.0009 ! ! D19 D(2,3,8,7) 177.2214 -DE/DX = 0.001 ! ! D20 D(2,3,8,9) -1.4985 -DE/DX = 0.0012 ! ! D21 D(4,3,8,7) -0.2203 -DE/DX = -0.001 ! ! D22 D(4,3,8,9) -178.9402 -DE/DX = -0.0008 ! ! D23 D(3,4,5,6) -1.0352 -DE/DX = -0.0004 ! ! D24 D(3,4,5,12) -179.4729 -DE/DX = -0.0002 ! ! D25 D(13,4,5,6) 173.1808 -DE/DX = -0.0003 ! ! D26 D(13,4,5,12) -5.2568 -DE/DX = -0.0002 ! ! D27 D(3,4,13,14) 160.7164 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -77.7398 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 41.5129 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -13.0029 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 108.5409 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -132.2064 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.658 -DE/DX = -0.0002 ! ! D34 D(4,5,6,11) -179.6261 -DE/DX = 0.0001 ! ! D35 D(12,5,6,7) 177.7584 -DE/DX = -0.0004 ! ! D36 D(12,5,6,11) -1.2097 -DE/DX = -0.0001 ! ! D37 D(5,6,7,8) 1.9184 -DE/DX = 0.0002 ! ! D38 D(5,6,7,10) -179.2522 -DE/DX = 0.0003 ! ! D39 D(11,6,7,8) -179.1188 -DE/DX = -0.0001 ! ! D40 D(11,6,7,10) -0.2894 -DE/DX = 0.0001 ! ! D41 D(6,7,8,3) -1.5081 -DE/DX = 0.0004 ! ! D42 D(6,7,8,9) 177.2014 -DE/DX = 0.0002 ! ! D43 D(10,7,8,3) 179.6512 -DE/DX = 0.0003 ! ! D44 D(10,7,8,9) -1.6393 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02284465 RMS(Int)= 0.01152290 Iteration 2 RMS(Cart)= 0.00069624 RMS(Int)= 0.01151664 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.01151664 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01151664 Iteration 1 RMS(Cart)= 0.01253662 RMS(Int)= 0.00631948 Iteration 2 RMS(Cart)= 0.00688781 RMS(Int)= 0.00705894 Iteration 3 RMS(Cart)= 0.00378356 RMS(Int)= 0.00797885 Iteration 4 RMS(Cart)= 0.00207806 RMS(Int)= 0.00859001 Iteration 5 RMS(Cart)= 0.00114124 RMS(Int)= 0.00895049 Iteration 6 RMS(Cart)= 0.00062672 RMS(Int)= 0.00915495 Iteration 7 RMS(Cart)= 0.00034416 RMS(Int)= 0.00926905 Iteration 8 RMS(Cart)= 0.00018899 RMS(Int)= 0.00933222 Iteration 9 RMS(Cart)= 0.00010378 RMS(Int)= 0.00936707 Iteration 10 RMS(Cart)= 0.00005699 RMS(Int)= 0.00938625 Iteration 11 RMS(Cart)= 0.00003129 RMS(Int)= 0.00939680 Iteration 12 RMS(Cart)= 0.00001718 RMS(Int)= 0.00940259 Iteration 13 RMS(Cart)= 0.00000944 RMS(Int)= 0.00940578 Iteration 14 RMS(Cart)= 0.00000518 RMS(Int)= 0.00940753 Iteration 15 RMS(Cart)= 0.00000285 RMS(Int)= 0.00940849 Iteration 16 RMS(Cart)= 0.00000156 RMS(Int)= 0.00940901 Iteration 17 RMS(Cart)= 0.00000086 RMS(Int)= 0.00940930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247305 -0.453588 0.036221 2 7 0 0.006151 -0.011818 1.317700 3 6 0 1.176203 -0.012199 2.129058 4 6 0 2.506130 0.008573 1.668491 5 6 0 3.514822 -0.050354 2.638920 6 6 0 3.257047 -0.093759 4.000540 7 6 0 1.938752 -0.058779 4.439836 8 6 0 0.917595 -0.028655 3.507126 9 1 0 -0.114154 -0.042323 3.843230 10 1 0 1.704553 -0.071364 5.497321 11 1 0 4.075370 -0.130838 4.709094 12 1 0 4.543792 -0.032262 2.297529 13 6 0 2.918881 0.221002 0.234548 14 1 0 3.965058 0.528392 0.198425 15 1 0 2.787011 -0.674180 -0.371177 16 1 0 2.323423 1.004170 -0.239068 17 8 0 0.471023 -1.212507 -0.584258 18 6 0 -1.557864 0.055930 -0.541686 19 1 0 -1.367010 0.977077 -1.099505 20 1 0 -1.944982 -0.687890 -1.235376 21 1 0 -2.310611 0.271079 0.220053 22 1 0 -0.756796 0.494292 1.741832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378982 0.000000 3 C 2.569273 1.423840 0.000000 4 C 3.234085 2.524552 1.407572 0.000000 5 C 4.592411 3.749383 2.393858 1.400951 0.000000 6 C 5.303375 4.215764 2.799823 2.452101 1.386485 7 C 4.932195 3.672177 2.433793 2.829630 2.393191 8 C 3.685749 2.371623 1.402220 2.430104 2.738584 9 H 3.831473 2.528577 2.145766 3.405578 3.823597 10 H 5.812011 4.511911 3.409964 3.912653 3.383485 11 H 6.373808 5.298514 3.882761 3.424502 2.146232 12 H 5.314663 4.642270 3.371861 2.132938 1.084277 13 C 3.243323 3.116315 2.584663 1.507211 2.491944 14 H 4.328348 4.149402 3.434719 2.135363 2.548269 15 H 3.069479 3.320272 3.046981 2.169168 3.159043 16 H 2.968078 2.970776 2.820841 2.159486 3.288506 17 O 1.215297 2.296781 3.049606 3.272243 4.583032 18 C 1.520246 2.430648 3.822647 4.626355 5.988296 19 H 2.142526 2.950656 4.227318 4.858088 6.234078 20 H 2.134001 3.283625 4.638725 5.360028 6.725034 21 H 2.194577 2.579196 3.985275 5.036653 6.315846 22 H 2.016722 1.009021 2.035426 3.299694 4.398650 6 7 8 9 10 6 C 0.000000 7 C 1.390002 0.000000 8 C 2.391805 1.383336 0.000000 9 H 3.375261 2.137904 1.085199 0.000000 10 H 2.156640 1.083182 2.140562 2.458568 0.000000 11 H 1.083086 2.154722 3.380342 4.278980 2.499122 12 H 2.135355 3.372895 3.822623 4.907724 4.278023 13 C 3.794223 4.327052 3.844118 4.721359 5.408961 14 H 3.917196 4.737114 4.532641 5.500025 5.792054 15 H 4.435056 4.923830 4.353464 5.155310 5.997864 16 H 4.477877 4.813520 4.132439 4.868479 5.869066 17 O 5.480319 5.359742 4.282564 4.616753 6.309470 18 C 6.620996 6.087285 4.746359 4.617514 6.865069 19 H 6.966998 6.533404 5.239463 5.199948 7.351996 20 H 7.404655 6.905592 5.578554 5.436996 7.682996 21 H 6.739734 5.997705 4.616926 4.248536 6.639908 22 H 4.643113 3.853712 2.488638 2.262038 4.525694 11 12 13 14 15 11 H 0.000000 12 H 2.458614 0.000000 13 C 4.634956 2.638251 0.000000 14 H 4.559921 2.248444 1.090998 0.000000 15 H 5.269178 3.258885 1.088872 1.777194 0.000000 16 H 5.370462 3.526834 1.091895 1.764293 1.746203 17 O 6.494682 5.126902 2.952524 3.981406 2.387257 18 C 7.703174 6.730462 4.546541 5.592284 4.409089 19 H 8.036591 6.891748 4.551946 5.506078 4.529128 20 H 8.478895 7.417240 5.161775 6.201910 4.810279 21 H 7.816251 7.168736 5.229753 6.280979 5.218124 22 H 5.704845 5.355585 3.982109 4.967813 4.288204 16 17 18 19 20 16 H 0.000000 17 O 2.909330 0.000000 18 C 4.006885 2.393142 0.000000 19 H 3.789510 2.904846 1.093664 0.000000 20 H 4.698401 2.556611 1.088272 1.767661 0.000000 21 H 4.714074 3.253527 1.092320 1.769195 1.780893 22 H 3.697525 3.135506 2.459334 2.945953 3.416593 21 22 21 H 0.000000 22 H 2.186317 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3083790 0.7358106 0.5887339 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.2716619567 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.07D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.34D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.019436 -0.040649 0.013239 Rot= 0.999992 0.003627 -0.001493 0.000923 Ang= 0.46 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.721230362 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001100351 -0.006890585 0.003149753 2 7 0.002281470 0.013576610 -0.003669261 3 6 -0.001197699 -0.010458911 0.001733803 4 6 -0.000219036 0.005172052 0.000328471 5 6 0.000180047 -0.000129900 -0.000009953 6 6 -0.000232995 0.000256250 -0.000179302 7 6 0.000266186 -0.000039143 0.000160949 8 6 0.000317383 -0.001511318 -0.000085433 9 1 0.000068162 -0.000146597 -0.000099200 10 1 0.000051963 0.000018231 0.000018710 11 1 0.000002436 -0.000062200 -0.000019525 12 1 0.000053828 -0.000031929 0.000046908 13 6 -0.002159304 -0.000916871 0.000001559 14 1 -0.000292310 -0.000322571 -0.000434989 15 1 -0.000532151 -0.001117076 -0.000424235 16 1 -0.000571623 0.000424178 0.000049845 17 8 0.003121467 0.002016969 0.000550211 18 6 -0.000044933 0.000136849 -0.000029704 19 1 -0.000071650 -0.000233645 0.000147188 20 1 0.000076608 0.000107072 0.000089712 21 1 0.000186727 0.000006140 -0.000169211 22 1 -0.000184229 0.000146395 -0.001156296 ------------------------------------------------------------------- Cartesian Forces: Max 0.013576610 RMS 0.002549161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010405430 RMS 0.002247396 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 4 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00037 0.00216 0.00749 0.01599 0.01960 Eigenvalues --- 0.02168 0.02191 0.02197 0.02224 0.02244 Eigenvalues --- 0.02324 0.02432 0.02993 0.04587 0.06369 Eigenvalues --- 0.06819 0.07175 0.07350 0.14894 0.15370 Eigenvalues --- 0.15634 0.15908 0.15990 0.16040 0.16090 Eigenvalues --- 0.16167 0.16226 0.16537 0.16616 0.18136 Eigenvalues --- 0.21991 0.22765 0.23887 0.24947 0.26552 Eigenvalues --- 0.27556 0.31458 0.32325 0.32879 0.33560 Eigenvalues --- 0.34532 0.34636 0.34739 0.34959 0.35370 Eigenvalues --- 0.35523 0.35623 0.35853 0.36326 0.40217 Eigenvalues --- 0.43002 0.46252 0.46628 0.46905 0.47234 Eigenvalues --- 0.49484 0.52065 0.78717 0.958381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.15613879D-04 EMin= 3.69573241D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03333878 RMS(Int)= 0.00028688 Iteration 2 RMS(Cart)= 0.00056527 RMS(Int)= 0.00005309 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005309 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60590 -0.00232 0.00000 -0.00367 -0.00367 2.60223 R2 2.29658 0.00030 0.00000 0.00002 0.00002 2.29659 R3 2.87285 -0.00014 0.00000 -0.00096 -0.00096 2.87189 R4 2.69067 -0.00288 0.00000 -0.00116 -0.00116 2.68950 R5 1.90677 -0.00027 0.00000 -0.00051 -0.00051 1.90626 R6 2.65993 -0.00425 0.00000 -0.00153 -0.00153 2.65840 R7 2.64981 -0.00072 0.00000 -0.00146 -0.00146 2.64836 R8 2.64741 -0.00039 0.00000 -0.00058 -0.00058 2.64684 R9 2.84822 -0.00048 0.00000 -0.00184 -0.00184 2.84638 R10 2.62008 0.00046 0.00000 -0.00001 -0.00001 2.62006 R11 2.04899 0.00004 0.00000 0.00007 0.00007 2.04905 R12 2.62672 0.00093 0.00000 0.00020 0.00019 2.62692 R13 2.04674 -0.00001 0.00000 0.00012 0.00012 2.04685 R14 2.61413 0.00066 0.00000 0.00101 0.00101 2.61514 R15 2.04692 0.00001 0.00000 -0.00001 -0.00001 2.04691 R16 2.05073 -0.00009 0.00000 -0.00041 -0.00041 2.05032 R17 2.06169 -0.00036 0.00000 -0.00014 -0.00014 2.06155 R18 2.05767 0.00122 0.00000 0.00110 0.00110 2.05877 R19 2.06338 0.00060 0.00000 0.00073 0.00073 2.06411 R20 2.06672 -0.00028 0.00000 -0.00073 -0.00073 2.06600 R21 2.05654 -0.00016 0.00000 -0.00052 -0.00052 2.05601 R22 2.06419 -0.00025 0.00000 -0.00068 -0.00068 2.06351 A1 2.17229 -0.00355 0.00000 -0.00457 -0.00458 2.16771 A2 1.98705 0.00176 0.00000 0.00287 0.00286 1.98991 A3 2.12323 0.00183 0.00000 0.00200 0.00199 2.12521 A4 2.31924 -0.01023 0.00000 -0.02201 -0.02202 2.29722 A5 1.99581 0.00421 0.00000 0.00428 0.00428 2.00008 A6 1.96271 0.00614 0.00000 0.01698 0.01697 1.97969 A7 2.20182 -0.01041 0.00000 -0.01218 -0.01235 2.18947 A8 1.99157 0.00837 0.00000 0.00993 0.00976 2.00133 A9 2.08978 0.00203 0.00000 0.00241 0.00225 2.09203 A10 2.04094 0.00093 0.00000 0.00164 0.00164 2.04258 A11 2.17989 -0.00637 0.00000 -0.00716 -0.00716 2.17273 A12 2.05757 0.00550 0.00000 0.00593 0.00592 2.06349 A13 2.15044 -0.00147 0.00000 -0.00298 -0.00300 2.14743 A14 2.05384 0.00080 0.00000 0.00189 0.00190 2.05574 A15 2.07850 0.00068 0.00000 0.00117 0.00117 2.07967 A16 2.07820 0.00032 0.00000 0.00201 0.00198 2.08018 A17 2.09794 -0.00017 0.00000 -0.00070 -0.00069 2.09725 A18 2.10677 -0.00014 0.00000 -0.00116 -0.00116 2.10561 A19 2.08009 -0.00004 0.00000 0.00030 0.00027 2.08036 A20 2.10983 -0.00003 0.00000 -0.00096 -0.00095 2.10889 A21 2.09312 0.00008 0.00000 0.00061 0.00061 2.09374 A22 2.12557 -0.00176 0.00000 -0.00247 -0.00248 2.12309 A23 2.07131 0.00080 0.00000 0.00003 0.00003 2.07133 A24 2.08602 0.00096 0.00000 0.00255 0.00254 2.08856 A25 1.91114 0.00093 0.00000 0.00226 0.00226 1.91340 A26 1.96082 -0.00067 0.00000 -0.00373 -0.00373 1.95709 A27 1.94381 -0.00060 0.00000 -0.00061 -0.00061 1.94320 A28 1.90641 -0.00002 0.00000 -0.00055 -0.00055 1.90586 A29 1.88230 0.00010 0.00000 0.00052 0.00052 1.88282 A30 1.85702 0.00028 0.00000 0.00221 0.00221 1.85923 A31 1.90259 0.00002 0.00000 -0.00043 -0.00043 1.90216 A32 1.89641 -0.00002 0.00000 0.00013 0.00012 1.89653 A33 1.97686 0.00000 0.00000 0.00082 0.00082 1.97768 A34 1.88876 -0.00001 0.00000 -0.00101 -0.00101 1.88775 A35 1.88604 -0.00003 0.00000 0.00005 0.00005 1.88609 A36 1.91134 0.00003 0.00000 0.00035 0.00035 1.91170 D1 0.28351 -0.00302 0.00000 -0.02336 -0.02336 0.26015 D2 -2.98064 -0.00092 0.00000 -0.03021 -0.03019 -3.01083 D3 -2.89538 -0.00178 0.00000 -0.01425 -0.01427 -2.90965 D4 0.12366 0.00032 0.00000 -0.02110 -0.02110 0.10256 D5 1.61750 -0.00054 0.00000 0.01238 0.01237 1.62988 D6 -2.61088 -0.00054 0.00000 0.01100 0.01099 -2.59989 D7 -0.48278 -0.00051 0.00000 0.01209 0.01208 -0.47070 D8 -1.56021 0.00054 0.00000 0.02105 0.02106 -1.53915 D9 0.49459 0.00053 0.00000 0.01967 0.01967 0.51427 D10 2.62269 0.00057 0.00000 0.02075 0.02076 2.64345 D11 0.47124 0.00269 0.00000 0.00000 0.00001 0.47124 D12 -2.67609 0.00210 0.00000 0.03471 0.03466 -2.64144 D13 -2.54956 0.00070 0.00000 0.00737 0.00741 -2.54214 D14 0.58630 0.00010 0.00000 0.04208 0.04206 0.62836 D15 -3.09800 -0.00074 0.00000 0.01431 0.01411 -3.08388 D16 0.15116 -0.00188 0.00000 0.00928 0.00914 0.16030 D17 0.04963 -0.00013 0.00000 -0.02219 -0.02222 0.02741 D18 -2.98440 -0.00126 0.00000 -0.02722 -0.02719 -3.01159 D19 3.11829 0.00071 0.00000 -0.00820 -0.00844 3.10984 D20 0.00298 0.00058 0.00000 -0.01265 -0.01285 -0.00987 D21 -0.02864 0.00010 0.00000 0.02402 0.02405 -0.00459 D22 3.13924 -0.00003 0.00000 0.01957 0.01965 -3.12430 D23 -0.02808 0.00010 0.00000 0.00795 0.00790 -0.02018 D24 -3.13861 -0.00004 0.00000 0.00511 0.00509 -3.13352 D25 3.01372 0.00042 0.00000 0.01179 0.01173 3.02546 D26 -0.09681 0.00028 0.00000 0.00895 0.00893 -0.08788 D27 2.80615 0.00064 0.00000 -0.02441 -0.02443 2.78171 D28 -1.35549 0.00081 0.00000 -0.02602 -0.02604 -1.38153 D29 0.72586 0.00030 0.00000 -0.02615 -0.02617 0.69970 D30 -0.22695 -0.00024 0.00000 -0.02923 -0.02921 -0.25616 D31 1.89460 -0.00007 0.00000 -0.03084 -0.03082 1.86378 D32 -2.30723 -0.00058 0.00000 -0.03096 -0.03094 -2.33817 D33 -0.01644 0.00007 0.00000 0.00573 0.00576 -0.01068 D34 -3.13320 -0.00008 0.00000 -0.00094 -0.00091 -3.13411 D35 3.09368 0.00021 0.00000 0.00862 0.00861 3.10229 D36 -0.02308 0.00006 0.00000 0.00195 0.00194 -0.02114 D37 0.03895 -0.00016 0.00000 -0.00485 -0.00482 0.03413 D38 -3.12035 -0.00005 0.00000 -0.00841 -0.00842 -3.12877 D39 -3.12760 -0.00001 0.00000 0.00186 0.00189 -3.12572 D40 -0.00372 0.00010 0.00000 -0.00170 -0.00171 -0.00543 D41 -0.01698 0.00005 0.00000 -0.00992 -0.00997 -0.02695 D42 3.09811 0.00018 0.00000 -0.00547 -0.00556 3.09255 D43 -3.14103 -0.00006 0.00000 -0.00639 -0.00638 3.13577 D44 -0.02594 0.00007 0.00000 -0.00194 -0.00197 -0.02792 Item Value Threshold Converged? Maximum Force 0.010405 0.000450 NO RMS Force 0.002223 0.000300 NO Maximum Displacement 0.102601 0.001800 NO RMS Displacement 0.033400 0.001200 NO Predicted change in Energy=-4.650344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227138 -0.440187 0.054580 2 7 0 -0.001519 0.021758 1.332056 3 6 0 1.165904 0.018290 2.146106 4 6 0 2.490629 0.020263 1.672728 5 6 0 3.509198 -0.055774 2.631133 6 6 0 3.262047 -0.107415 3.994427 7 6 0 1.948207 -0.070528 4.447035 8 6 0 0.917533 -0.024353 3.524712 9 1 0 -0.111535 -0.041555 3.868088 10 1 0 1.725136 -0.097360 5.506655 11 1 0 4.086196 -0.158649 4.695400 12 1 0 4.535113 -0.047405 2.280185 13 6 0 2.881371 0.224509 0.232463 14 1 0 3.923223 0.543235 0.177039 15 1 0 2.751513 -0.680276 -0.360333 16 1 0 2.269129 0.995961 -0.239871 17 8 0 0.518196 -1.192794 -0.541261 18 6 0 -1.531358 0.044254 -0.556915 19 1 0 -1.337612 0.951528 -1.135340 20 1 0 -1.901485 -0.719401 -1.237775 21 1 0 -2.298052 0.273602 0.186023 22 1 0 -0.767607 0.542297 1.731715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377041 0.000000 3 C 2.554456 1.423224 0.000000 4 C 3.196352 2.515325 1.406765 0.000000 5 C 4.554844 3.744162 2.394111 1.400645 0.000000 6 C 5.273286 4.213760 2.797483 2.449832 1.386478 7 C 4.915529 3.676009 2.431905 2.828294 2.394663 8 C 3.677636 2.377924 1.401450 2.430322 2.741569 9 H 3.836028 2.539207 2.144913 3.405097 3.826222 10 H 5.801208 4.519159 3.408724 3.911369 3.384262 11 H 6.342028 5.296607 3.880504 3.422630 2.145858 12 H 5.271302 4.635165 3.372516 2.133893 1.084313 13 C 3.183754 3.092130 2.578252 1.506240 2.495264 14 H 4.267038 4.124270 3.428645 2.136097 2.559845 15 H 3.016978 3.306996 3.047030 2.166138 3.148485 16 H 2.894921 2.928458 2.804609 2.158491 3.299483 17 O 1.215305 2.292282 3.017978 3.203708 4.505884 18 C 1.519737 2.430869 3.818667 4.598724 5.964970 19 H 2.141480 2.955953 4.231597 4.838174 6.220334 20 H 2.133444 3.280735 4.626415 5.320601 6.684635 21 H 2.194415 2.578930 3.988245 5.020551 6.309612 22 H 2.017465 1.008751 2.045670 3.300318 4.411089 6 7 8 9 10 6 C 0.000000 7 C 1.390105 0.000000 8 C 2.392547 1.383872 0.000000 9 H 3.376590 2.139756 1.084981 0.000000 10 H 2.156161 1.083178 2.141413 2.461986 0.000000 11 H 1.083148 2.154170 3.380676 4.280082 2.497298 12 H 2.136100 3.374590 3.825737 4.910480 4.278852 13 C 3.795716 4.326714 3.841549 4.716572 5.409027 14 H 3.928479 4.744498 4.534671 5.499554 5.800582 15 H 4.421849 4.912014 4.345952 5.146315 5.984546 16 H 4.486937 4.817414 4.127946 4.859972 5.874848 17 O 5.411029 5.309191 4.249337 4.600465 6.263702 18 C 6.611691 6.095906 4.760405 4.648001 6.884162 19 H 6.970849 6.557752 5.268217 5.246310 7.388957 20 H 7.376485 6.896248 5.577745 5.452819 7.682880 21 H 6.750098 6.025393 4.644955 4.293924 6.680776 22 H 4.666916 3.888979 2.525000 2.309849 4.568708 11 12 13 14 15 11 H 0.000000 12 H 2.459098 0.000000 13 C 4.638558 2.646122 0.000000 14 H 4.575455 2.268587 1.090923 0.000000 15 H 5.254894 3.248705 1.089453 1.777260 0.000000 16 H 5.384400 3.545981 1.092281 1.764880 1.748421 17 O 6.420491 5.040644 2.862166 3.888953 2.298502 18 C 7.693172 6.697731 4.486400 5.526312 4.348169 19 H 8.040381 6.866773 4.494359 5.437411 4.470388 20 H 8.448037 7.365963 5.091982 6.125616 4.735169 21 H 7.828151 7.154069 5.179864 6.227122 5.167833 22 H 5.730110 5.363525 3.957750 4.941751 4.272652 16 17 18 19 20 16 H 0.000000 17 O 2.819086 0.000000 18 C 3.930644 2.393994 0.000000 19 H 3.716507 2.897425 1.093278 0.000000 20 H 4.618690 2.562048 1.087995 1.766479 0.000000 21 H 4.643526 3.257378 1.091960 1.768623 1.780596 22 H 3.648935 3.135323 2.463573 2.951674 3.419859 21 22 21 H 0.000000 22 H 2.191717 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3281820 0.7428249 0.5943759 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.8654930286 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.14D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.52D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.007583 0.012751 0.011813 Rot= 1.000000 -0.000562 0.000315 -0.000237 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.721800787 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001480630 -0.005903639 0.002476085 2 7 0.002634105 0.013319162 -0.003739352 3 6 -0.001180236 -0.013062799 0.001728577 4 6 0.000047817 0.005925432 0.000126246 5 6 -0.000016641 -0.000032632 -0.000086791 6 6 -0.000050496 0.000076667 -0.000005004 7 6 0.000010731 -0.000115290 0.000020095 8 6 0.000122462 -0.000061440 -0.000019557 9 1 0.000006299 0.000001383 0.000030383 10 1 -0.000001411 -0.000012765 0.000005861 11 1 -0.000002231 0.000005747 -0.000004179 12 1 0.000010388 -0.000029845 0.000004797 13 6 -0.000491385 -0.000205981 -0.000095337 14 1 -0.000017707 -0.000026486 -0.000106030 15 1 -0.000198370 -0.000120597 -0.000079771 16 1 -0.000133304 0.000005411 0.000004506 17 8 0.000760609 0.000203853 0.000015842 18 6 -0.000013433 0.000074166 -0.000051708 19 1 0.000000670 -0.000038397 -0.000009568 20 1 -0.000041694 -0.000053853 -0.000032323 21 1 0.000044005 -0.000025152 0.000005037 22 1 -0.000009550 0.000077054 -0.000187809 ------------------------------------------------------------------- Cartesian Forces: Max 0.013319162 RMS 0.002619160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005213936 RMS 0.000942029 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 4 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.70D-04 DEPred=-4.65D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.8643D+00 3.8181D-01 Trust test= 1.23D+00 RLast= 1.27D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00217 0.00739 0.01596 0.01957 Eigenvalues --- 0.02167 0.02191 0.02200 0.02224 0.02243 Eigenvalues --- 0.02335 0.02443 0.02969 0.04599 0.06365 Eigenvalues --- 0.06842 0.07173 0.07348 0.14891 0.15360 Eigenvalues --- 0.15635 0.15902 0.15989 0.16043 0.16089 Eigenvalues --- 0.16164 0.16226 0.16532 0.16613 0.18006 Eigenvalues --- 0.21987 0.22729 0.23899 0.24885 0.26552 Eigenvalues --- 0.27560 0.31459 0.32017 0.32802 0.33558 Eigenvalues --- 0.34521 0.34634 0.34747 0.34959 0.35344 Eigenvalues --- 0.35522 0.35622 0.35813 0.36321 0.39940 Eigenvalues --- 0.42972 0.45904 0.46604 0.46904 0.47209 Eigenvalues --- 0.49225 0.52119 0.65350 0.957551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.85314056D-05 EMin= 3.69828707D-04 Quartic linear search produced a step of 0.25723. Iteration 1 RMS(Cart)= 0.01599119 RMS(Int)= 0.00009133 Iteration 2 RMS(Cart)= 0.00012875 RMS(Int)= 0.00001713 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001713 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60223 -0.00018 -0.00094 0.00120 0.00025 2.60248 R2 2.29659 0.00033 0.00000 0.00037 0.00038 2.29697 R3 2.87189 0.00003 -0.00025 -0.00007 -0.00031 2.87157 R4 2.68950 -0.00066 -0.00030 0.00036 0.00006 2.68956 R5 1.90626 -0.00003 -0.00013 0.00031 0.00018 1.90644 R6 2.65840 -0.00098 -0.00039 0.00027 -0.00012 2.65828 R7 2.64836 -0.00017 -0.00037 -0.00034 -0.00071 2.64765 R8 2.64684 -0.00017 -0.00015 -0.00036 -0.00051 2.64633 R9 2.84638 -0.00000 -0.00047 -0.00012 -0.00059 2.84579 R10 2.62006 0.00019 -0.00000 0.00025 0.00025 2.62031 R11 2.04905 0.00001 0.00002 -0.00001 0.00001 2.04906 R12 2.62692 0.00027 0.00005 0.00001 0.00005 2.62697 R13 2.04685 -0.00000 0.00003 0.00000 0.00003 2.04688 R14 2.61514 0.00010 0.00026 0.00004 0.00030 2.61544 R15 2.04691 0.00001 -0.00000 0.00003 0.00003 2.04694 R16 2.05032 0.00000 -0.00011 0.00001 -0.00010 2.05022 R17 2.06155 -0.00002 -0.00004 0.00012 0.00009 2.06163 R18 2.05877 0.00017 0.00028 -0.00057 -0.00029 2.05848 R19 2.06411 0.00008 0.00019 0.00039 0.00058 2.06469 R20 2.06600 -0.00003 -0.00019 0.00019 0.00001 2.06600 R21 2.05601 0.00007 -0.00013 0.00013 0.00000 2.05601 R22 2.06351 -0.00003 -0.00017 0.00022 0.00004 2.06355 A1 2.16771 -0.00080 -0.00118 -0.00043 -0.00161 2.16610 A2 1.98991 0.00050 0.00073 0.00000 0.00073 1.99064 A3 2.12521 0.00031 0.00051 0.00034 0.00085 2.12606 A4 2.29722 -0.00249 -0.00567 -0.00248 -0.00819 2.28903 A5 2.00008 0.00139 0.00110 0.00090 0.00196 2.00204 A6 1.97969 0.00137 0.00437 0.00013 0.00446 1.98414 A7 2.18947 -0.00266 -0.00318 -0.00180 -0.00502 2.18445 A8 2.00133 0.00214 0.00251 0.00143 0.00389 2.00522 A9 2.09203 0.00057 0.00058 0.00049 0.00103 2.09305 A10 2.04258 0.00017 0.00042 -0.00003 0.00039 2.04297 A11 2.17273 -0.00153 -0.00184 -0.00124 -0.00309 2.16965 A12 2.06349 0.00137 0.00152 0.00126 0.00278 2.06627 A13 2.14743 -0.00036 -0.00077 -0.00040 -0.00118 2.14626 A14 2.05574 0.00019 0.00049 0.00020 0.00069 2.05644 A15 2.07967 0.00017 0.00030 0.00021 0.00051 2.08018 A16 2.08018 0.00009 0.00051 0.00029 0.00079 2.08097 A17 2.09725 -0.00005 -0.00018 -0.00008 -0.00026 2.09699 A18 2.10561 -0.00004 -0.00030 -0.00022 -0.00051 2.10510 A19 2.08036 -0.00001 0.00007 0.00014 0.00021 2.08057 A20 2.10889 0.00001 -0.00024 -0.00006 -0.00030 2.10858 A21 2.09374 0.00000 0.00016 -0.00006 0.00010 2.09384 A22 2.12309 -0.00047 -0.00064 -0.00051 -0.00114 2.12194 A23 2.07133 0.00026 0.00001 0.00036 0.00036 2.07170 A24 2.08856 0.00021 0.00065 0.00010 0.00075 2.08931 A25 1.91340 0.00024 0.00058 0.00104 0.00162 1.91503 A26 1.95709 -0.00012 -0.00096 0.00044 -0.00052 1.95657 A27 1.94320 -0.00015 -0.00016 -0.00117 -0.00132 1.94187 A28 1.90586 0.00002 -0.00014 0.00129 0.00114 1.90700 A29 1.88282 0.00002 0.00013 -0.00039 -0.00026 1.88257 A30 1.85923 -0.00002 0.00057 -0.00126 -0.00069 1.85854 A31 1.90216 0.00001 -0.00011 0.00169 0.00157 1.90373 A32 1.89653 0.00002 0.00003 0.00009 0.00012 1.89666 A33 1.97768 -0.00006 0.00021 -0.00246 -0.00225 1.97542 A34 1.88775 -0.00001 -0.00026 0.00105 0.00079 1.88854 A35 1.88609 0.00003 0.00001 0.00005 0.00006 1.88615 A36 1.91170 0.00000 0.00009 -0.00025 -0.00016 1.91153 D1 0.26015 -0.00182 -0.00601 0.01679 0.01078 0.27093 D2 -3.01083 0.00111 -0.00777 0.00183 -0.00592 -3.01675 D3 -2.90965 -0.00163 -0.00367 0.01325 0.00957 -2.90008 D4 0.10256 0.00131 -0.00543 -0.00171 -0.00713 0.09543 D5 1.62988 -0.00007 0.00318 -0.02496 -0.02178 1.60810 D6 -2.59989 -0.00006 0.00283 -0.02269 -0.01987 -2.61976 D7 -0.47070 -0.00008 0.00311 -0.02459 -0.02149 -0.49219 D8 -1.53915 0.00010 0.00542 -0.02842 -0.02300 -1.56215 D9 0.51427 0.00011 0.00506 -0.02615 -0.02109 0.49318 D10 2.64345 0.00009 0.00534 -0.02805 -0.02271 2.62074 D11 0.47124 0.00521 0.00000 0.00000 -0.00000 0.47124 D12 -2.64144 0.00342 0.00891 -0.00505 0.00385 -2.63759 D13 -2.54214 0.00230 0.00191 0.01478 0.01670 -2.52545 D14 0.62836 0.00051 0.01082 0.00973 0.02055 0.64891 D15 -3.08388 -0.00114 0.00363 -0.00208 0.00149 -3.08239 D16 0.16030 -0.00143 0.00235 -0.00201 0.00030 0.16060 D17 0.02741 0.00076 -0.00571 0.00322 -0.00250 0.02491 D18 -3.01159 0.00047 -0.00699 0.00329 -0.00370 -3.01529 D19 3.10984 0.00082 -0.00217 -0.00003 -0.00228 3.10756 D20 -0.00987 0.00096 -0.00331 0.00252 -0.00085 -0.01072 D21 -0.00459 -0.00080 0.00619 -0.00473 0.00147 -0.00312 D22 -3.12430 -0.00066 0.00505 -0.00218 0.00289 -3.12141 D23 -0.02018 -0.00030 0.00203 -0.00094 0.00108 -0.01910 D24 -3.13352 -0.00021 0.00131 -0.00121 0.00010 -3.13342 D25 3.02546 -0.00020 0.00302 -0.00115 0.00186 3.02731 D26 -0.08788 -0.00012 0.00230 -0.00142 0.00087 -0.08701 D27 2.78171 0.00014 -0.00628 0.01591 0.00962 2.79133 D28 -1.38153 0.00025 -0.00670 0.01855 0.01185 -1.36968 D29 0.69970 0.00005 -0.00673 0.01645 0.00972 0.70942 D30 -0.25616 -0.00008 -0.00751 0.01605 0.00854 -0.24762 D31 1.86378 0.00003 -0.00793 0.01869 0.01077 1.87456 D32 -2.33817 -0.00017 -0.00796 0.01659 0.00864 -2.32953 D33 -0.01068 -0.00014 0.00148 -0.00000 0.00149 -0.00920 D34 -3.13411 0.00005 -0.00024 0.00015 -0.00007 -3.13418 D35 3.10229 -0.00023 0.00221 0.00027 0.00248 3.10477 D36 -0.02114 -0.00004 0.00050 0.00043 0.00092 -0.02022 D37 0.03413 0.00012 -0.00124 -0.00133 -0.00257 0.03157 D38 -3.12877 0.00024 -0.00217 -0.00004 -0.00221 -3.13099 D39 -3.12572 -0.00006 0.00049 -0.00149 -0.00100 -3.12671 D40 -0.00543 0.00005 -0.00044 -0.00020 -0.00064 -0.00608 D41 -0.02695 0.00035 -0.00256 0.00373 0.00115 -0.02580 D42 3.09255 0.00021 -0.00143 0.00116 -0.00030 3.09226 D43 3.13577 0.00023 -0.00164 0.00245 0.00081 3.13657 D44 -0.02792 0.00009 -0.00051 -0.00012 -0.00064 -0.02856 Item Value Threshold Converged? Maximum Force 0.002659 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.065582 0.001800 NO RMS Displacement 0.016029 0.001200 NO Predicted change in Energy=-3.044482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221129 -0.444167 0.062702 2 7 0 -0.006290 0.023278 1.340180 3 6 0 1.161059 0.020935 2.154394 4 6 0 2.483389 0.021889 1.674550 5 6 0 3.506771 -0.054575 2.627385 6 6 0 3.265133 -0.106917 3.991774 7 6 0 1.953396 -0.072157 4.450696 8 6 0 0.918030 -0.024194 3.533492 9 1 0 -0.109532 -0.043276 3.881088 10 1 0 1.735687 -0.101691 5.511375 11 1 0 4.092311 -0.158549 4.689166 12 1 0 4.531070 -0.046921 2.271721 13 6 0 2.862558 0.224427 0.231281 14 1 0 3.906595 0.533921 0.164844 15 1 0 2.716809 -0.677889 -0.361301 16 1 0 2.252148 1.002449 -0.233296 17 8 0 0.526612 -1.205518 -0.519258 18 6 0 -1.515430 0.044212 -0.566081 19 1 0 -1.315790 0.959588 -1.129549 20 1 0 -1.871775 -0.712416 -1.261973 21 1 0 -2.294643 0.261222 0.167516 22 1 0 -0.769888 0.556349 1.728150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377174 0.000000 3 C 2.549889 1.423255 0.000000 4 C 3.182716 2.512033 1.406701 0.000000 5 C 4.541653 3.742266 2.394115 1.400375 0.000000 6 C 5.263588 4.213088 2.796326 2.448926 1.386609 7 C 4.911358 3.677606 2.430940 2.827847 2.395359 8 C 3.677015 2.380596 1.401075 2.430666 2.742905 9 H 3.840995 2.543876 2.144761 3.405334 3.827472 10 H 5.799521 4.522054 3.408013 3.910953 3.384724 11 H 6.331786 5.295971 3.879372 3.421856 2.145836 12 H 5.255565 4.632530 3.372735 2.134091 1.084317 13 C 3.159836 3.082273 2.575824 1.505927 2.496831 14 H 4.243253 4.117383 3.429203 2.137032 2.563259 15 H 2.977563 3.286631 3.039315 2.165379 3.153539 16 H 2.880522 2.921497 2.802661 2.157510 3.297707 17 O 1.215504 2.291600 3.009172 3.185639 4.484124 18 C 1.519571 2.431413 3.816427 4.583828 5.952351 19 H 2.142492 2.948054 4.219019 4.814147 6.196787 20 H 2.133390 3.285191 4.626818 5.303756 6.669978 21 H 2.192719 2.582308 3.993407 5.015778 6.309286 22 H 2.018882 1.008845 2.048635 3.297322 4.412670 6 7 8 9 10 6 C 0.000000 7 C 1.390134 0.000000 8 C 2.392855 1.384033 0.000000 9 H 3.377079 2.140317 1.084929 0.000000 10 H 2.156020 1.083194 2.141632 2.462941 0.000000 11 H 1.083165 2.153901 3.380783 4.280393 2.496585 12 H 2.136534 3.375348 3.827093 4.911747 4.279313 13 C 3.796467 4.326430 3.840260 4.714454 5.408843 14 H 3.932879 4.748773 4.537709 5.502082 5.805363 15 H 4.424469 4.909687 4.339624 5.137004 5.981883 16 H 4.484200 4.814957 4.125840 4.857904 5.872572 17 O 5.390345 5.293454 4.239518 4.595490 6.248905 18 C 6.606865 6.100356 4.767903 4.664924 6.893947 19 H 6.953433 6.549137 5.263243 5.250455 7.385099 20 H 7.372673 6.904813 5.590451 5.477621 7.698377 21 H 6.758076 6.041739 4.661816 4.319496 6.703140 22 H 4.673896 3.901736 2.538770 2.330399 4.585161 11 12 13 14 15 11 H 0.000000 12 H 2.459474 0.000000 13 C 4.640226 2.649708 0.000000 14 H 4.580775 2.272944 1.090970 0.000000 15 H 5.260128 3.259213 1.089298 1.777893 0.000000 16 H 5.381891 3.545387 1.092589 1.765001 1.748093 17 O 6.398283 5.016730 2.839840 3.862373 2.258385 18 C 7.688010 6.679939 4.453655 5.492943 4.298280 19 H 8.022171 6.838674 4.455436 5.397217 4.419659 20 H 8.443527 7.343452 5.051870 6.081013 4.676270 21 H 7.836754 7.149335 5.157727 6.207232 5.126034 22 H 5.737566 5.362793 3.942772 4.930915 4.248082 16 17 18 19 20 16 H 0.000000 17 O 2.816800 0.000000 18 C 3.901744 2.394568 0.000000 19 H 3.679033 2.907677 1.093282 0.000000 20 H 4.583195 2.558718 1.087996 1.766990 0.000000 21 H 4.624216 3.253070 1.091984 1.768684 1.780513 22 H 3.630286 3.136229 2.466093 2.937185 3.429980 21 22 21 H 0.000000 22 H 2.201718 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3361193 0.7445759 0.5966863 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.3754322726 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.14D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.54D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000035 -0.006350 0.006436 Rot= 1.000000 0.000649 -0.000064 -0.000110 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.721827387 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001834427 -0.006024238 0.002521502 2 7 0.002914382 0.013224577 -0.004059992 3 6 -0.001201451 -0.013206408 0.001586725 4 6 0.000027967 0.005959281 0.000032378 5 6 -0.000021328 -0.000024070 -0.000027456 6 6 0.000017994 -0.000028076 0.000022246 7 6 0.000004437 0.000050244 0.000009274 8 6 0.000023293 -0.000076377 -0.000046520 9 1 -0.000005950 0.000024465 0.000026952 10 1 -0.000004467 0.000008915 -0.000006350 11 1 0.000002786 -0.000011521 -0.000005658 12 1 0.000003354 -0.000001459 0.000011401 13 6 0.000081871 0.000121250 -0.000019931 14 1 -0.000023553 0.000023644 0.000016731 15 1 0.000074961 -0.000038341 -0.000003654 16 1 -0.000025046 -0.000009402 0.000009627 17 8 -0.000025136 0.000025402 0.000007456 18 6 -0.000031032 -0.000004087 -0.000027877 19 1 0.000008995 -0.000011298 -0.000004482 20 1 -0.000023397 -0.000019827 0.000008842 21 1 0.000009277 0.000025066 0.000002514 22 1 0.000026470 -0.000007742 -0.000053731 ------------------------------------------------------------------- Cartesian Forces: Max 0.013224577 RMS 0.002639509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006029327 RMS 0.000890384 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 4 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.66D-05 DEPred=-3.04D-05 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 6.83D-02 DXNew= 1.8643D+00 2.0489D-01 Trust test= 8.74D-01 RLast= 6.83D-02 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00037 0.00218 0.00760 0.01584 0.01951 Eigenvalues --- 0.02169 0.02192 0.02200 0.02227 0.02245 Eigenvalues --- 0.02335 0.02493 0.03003 0.04607 0.06373 Eigenvalues --- 0.06840 0.07178 0.07350 0.14895 0.15358 Eigenvalues --- 0.15635 0.15914 0.15989 0.16043 0.16095 Eigenvalues --- 0.16172 0.16225 0.16517 0.16620 0.18035 Eigenvalues --- 0.21994 0.22759 0.23907 0.25005 0.26551 Eigenvalues --- 0.27584 0.31459 0.32155 0.32749 0.33563 Eigenvalues --- 0.34513 0.34635 0.34747 0.34958 0.35313 Eigenvalues --- 0.35522 0.35622 0.35790 0.36325 0.39969 Eigenvalues --- 0.42987 0.46001 0.46592 0.46891 0.47211 Eigenvalues --- 0.49250 0.52107 0.68492 0.957791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.37462105D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.90588 1.90588 Iteration 1 RMS(Cart)= 0.02048780 RMS(Int)= 0.00051486 Iteration 2 RMS(Cart)= 0.00053559 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001332 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60248 0.00001 -0.00048 0.00013 -0.00035 2.60214 R2 2.29697 -0.00004 -0.00072 0.00077 0.00006 2.29703 R3 2.87157 0.00004 0.00060 -0.00054 0.00005 2.87163 R4 2.68956 0.00007 -0.00011 -0.00009 -0.00021 2.68936 R5 1.90644 -0.00004 -0.00034 0.00006 -0.00027 1.90617 R6 2.65828 0.00014 0.00023 -0.00027 -0.00004 2.65824 R7 2.64765 -0.00001 0.00135 -0.00127 0.00008 2.64773 R8 2.64633 0.00001 0.00097 -0.00096 0.00001 2.64634 R9 2.84579 0.00004 0.00113 -0.00071 0.00041 2.84620 R10 2.62031 0.00000 -0.00047 0.00043 -0.00004 2.62027 R11 2.04906 -0.00000 -0.00002 0.00004 0.00002 2.04908 R12 2.62697 -0.00001 -0.00010 0.00019 0.00009 2.62706 R13 2.04688 -0.00000 -0.00006 0.00006 -0.00000 2.04688 R14 2.61544 -0.00000 -0.00058 0.00052 -0.00006 2.61539 R15 2.04694 -0.00001 -0.00006 0.00004 -0.00001 2.04693 R16 2.05022 0.00001 0.00019 -0.00014 0.00005 2.05027 R17 2.06163 -0.00002 -0.00017 0.00022 0.00006 2.06169 R18 2.05848 0.00002 0.00056 -0.00018 0.00038 2.05885 R19 2.06469 0.00000 -0.00111 0.00059 -0.00052 2.06417 R20 2.06600 -0.00001 -0.00001 -0.00019 -0.00020 2.06580 R21 2.05601 0.00002 -0.00000 0.00052 0.00052 2.05653 R22 2.06355 0.00000 -0.00008 -0.00025 -0.00033 2.06322 A1 2.16610 0.00001 0.00307 -0.00336 -0.00029 2.16581 A2 1.99064 0.00000 -0.00140 0.00334 0.00194 1.99258 A3 2.12606 -0.00001 -0.00162 -0.00003 -0.00164 2.12442 A4 2.28903 0.00037 0.01560 -0.01633 -0.00066 2.28837 A5 2.00204 0.00019 -0.00373 0.00405 0.00039 2.00243 A6 1.98414 -0.00019 -0.00849 0.00910 0.00068 1.98483 A7 2.18445 0.00025 0.00957 -0.00964 -0.00007 2.18438 A8 2.00522 -0.00016 -0.00741 0.00745 0.00004 2.00526 A9 2.09305 -0.00003 -0.00196 0.00188 -0.00007 2.09298 A10 2.04297 -0.00005 -0.00075 0.00076 0.00001 2.04298 A11 2.16965 0.00021 0.00588 -0.00559 0.00029 2.16994 A12 2.06627 -0.00016 -0.00530 0.00481 -0.00049 2.06578 A13 2.14626 0.00004 0.00225 -0.00220 0.00005 2.14631 A14 2.05644 -0.00000 -0.00132 0.00133 0.00001 2.05645 A15 2.08018 -0.00004 -0.00097 0.00090 -0.00007 2.08010 A16 2.08097 -0.00002 -0.00151 0.00144 -0.00007 2.08090 A17 2.09699 0.00000 0.00049 -0.00046 0.00003 2.09702 A18 2.10510 0.00001 0.00098 -0.00095 0.00003 2.10513 A19 2.08057 0.00001 -0.00039 0.00038 -0.00002 2.08056 A20 2.10858 0.00001 0.00057 -0.00055 0.00003 2.10861 A21 2.09384 -0.00001 -0.00019 0.00017 -0.00002 2.09382 A22 2.12194 0.00003 0.00218 -0.00214 0.00005 2.12199 A23 2.07170 0.00001 -0.00069 0.00083 0.00013 2.07183 A24 2.08931 -0.00003 -0.00144 0.00127 -0.00017 2.08914 A25 1.91503 -0.00003 -0.00309 0.00257 -0.00053 1.91450 A26 1.95657 0.00003 0.00099 -0.00107 -0.00007 1.95649 A27 1.94187 -0.00002 0.00252 -0.00189 0.00063 1.94250 A28 1.90700 -0.00001 -0.00218 0.00141 -0.00077 1.90624 A29 1.88257 0.00001 0.00049 -0.00008 0.00041 1.88297 A30 1.85854 0.00003 0.00132 -0.00097 0.00035 1.85889 A31 1.90373 -0.00001 -0.00300 -0.00010 -0.00310 1.90064 A32 1.89666 0.00001 -0.00024 0.00027 0.00003 1.89669 A33 1.97542 -0.00000 0.00430 -0.00022 0.00407 1.97949 A34 1.88854 0.00001 -0.00151 -0.00076 -0.00228 1.88627 A35 1.88615 -0.00000 -0.00012 0.00086 0.00075 1.88690 A36 1.91153 -0.00000 0.00031 -0.00009 0.00022 1.91175 D1 0.27093 -0.00165 -0.02054 0.01404 -0.00649 0.26444 D2 -3.01675 0.00167 0.01129 -0.01392 -0.00265 -3.01940 D3 -2.90008 -0.00166 -0.01824 0.01198 -0.00625 -2.90633 D4 0.09543 0.00165 0.01359 -0.01598 -0.00241 0.09302 D5 1.60810 0.00002 0.04150 0.01867 0.06018 1.66828 D6 -2.61976 0.00003 0.03787 0.01787 0.05573 -2.56402 D7 -0.49219 0.00003 0.04095 0.01780 0.05875 -0.43344 D8 -1.56215 0.00001 0.04383 0.01660 0.06043 -1.50172 D9 0.49318 0.00001 0.04020 0.01579 0.05599 0.54917 D10 2.62074 0.00002 0.04328 0.01572 0.05901 2.67975 D11 0.47124 0.00603 0.00000 0.00000 0.00000 0.47124 D12 -2.63759 0.00400 -0.00733 0.01079 0.00346 -2.63413 D13 -2.52545 0.00271 -0.03182 0.02805 -0.00379 -2.52924 D14 0.64891 0.00069 -0.03916 0.03883 -0.00033 0.64858 D15 -3.08239 -0.00118 -0.00285 0.00759 0.00476 -3.07763 D16 0.16060 -0.00118 -0.00056 0.00743 0.00688 0.16748 D17 0.02491 0.00094 0.00476 -0.00362 0.00114 0.02605 D18 -3.01529 0.00094 0.00704 -0.00378 0.00326 -3.01202 D19 3.10756 0.00097 0.00434 -0.00800 -0.00364 3.10392 D20 -0.01072 0.00110 0.00162 -0.00572 -0.00408 -0.01480 D21 -0.00312 -0.00095 -0.00279 0.00242 -0.00038 -0.00350 D22 -3.12141 -0.00082 -0.00552 0.00470 -0.00082 -3.12223 D23 -0.01910 -0.00038 -0.00206 0.00156 -0.00049 -0.01960 D24 -3.13342 -0.00024 -0.00019 0.00020 0.00002 -3.13340 D25 3.02731 -0.00036 -0.00354 0.00109 -0.00244 3.02487 D26 -0.08701 -0.00021 -0.00167 -0.00026 -0.00193 -0.08893 D27 2.79133 -0.00003 -0.01833 -0.00210 -0.02042 2.77091 D28 -1.36968 -0.00005 -0.02259 0.00077 -0.02181 -1.39150 D29 0.70942 -0.00002 -0.01852 -0.00247 -0.02099 0.68843 D30 -0.24762 -0.00005 -0.01627 -0.00203 -0.01830 -0.26592 D31 1.87456 -0.00007 -0.02053 0.00084 -0.01969 1.85486 D32 -2.32953 -0.00003 -0.01646 -0.00240 -0.01886 -2.34840 D33 -0.00920 -0.00020 -0.00283 0.00189 -0.00094 -0.01014 D34 -3.13418 0.00007 0.00014 -0.00026 -0.00012 -3.13431 D35 3.10477 -0.00035 -0.00473 0.00327 -0.00146 3.10331 D36 -0.02022 -0.00008 -0.00176 0.00111 -0.00064 -0.02086 D37 0.03157 0.00023 0.00489 -0.00318 0.00171 0.03328 D38 -3.13099 0.00033 0.00422 -0.00311 0.00111 -3.12988 D39 -3.12671 -0.00004 0.00190 -0.00101 0.00089 -3.12582 D40 -0.00608 0.00005 0.00122 -0.00094 0.00028 -0.00579 D41 -0.02580 0.00034 -0.00219 0.00111 -0.00108 -0.02688 D42 3.09226 0.00021 0.00057 -0.00120 -0.00063 3.09163 D43 3.13657 0.00025 -0.00153 0.00105 -0.00048 3.13609 D44 -0.02856 0.00012 0.00122 -0.00126 -0.00003 -0.02859 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.093688 0.001800 NO RMS Displacement 0.020497 0.001200 NO Predicted change in Energy=-7.007685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220432 -0.440025 0.063099 2 7 0 -0.006133 0.027896 1.340295 3 6 0 1.161022 0.024585 2.154593 4 6 0 2.483362 0.023892 1.674833 5 6 0 3.506487 -0.059251 2.627394 6 6 0 3.264730 -0.115932 3.991567 7 6 0 1.953091 -0.077719 4.450639 8 6 0 0.917900 -0.024130 3.533595 9 1 0 -0.109682 -0.041084 3.881326 10 1 0 1.735268 -0.109474 5.511223 11 1 0 4.091739 -0.172805 4.688750 12 1 0 4.530837 -0.052918 2.271814 13 6 0 2.863808 0.233876 0.232736 14 1 0 3.903010 0.560151 0.170434 15 1 0 2.735705 -0.670697 -0.360852 16 1 0 2.242553 1.001744 -0.233704 17 8 0 0.530593 -1.197271 -0.520051 18 6 0 -1.517416 0.040702 -0.566122 19 1 0 -1.308444 0.921378 -1.179126 20 1 0 -1.899181 -0.742070 -1.218700 21 1 0 -2.281102 0.310290 0.166102 22 1 0 -0.770628 0.558862 1.729008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376991 0.000000 3 C 2.549240 1.423146 0.000000 4 C 3.181730 2.511875 1.406681 0.000000 5 C 4.539881 3.742020 2.394112 1.400382 0.000000 6 C 5.261582 4.212893 2.796391 2.448947 1.386588 7 C 4.909784 3.677493 2.430980 2.827828 2.395330 8 C 3.676018 2.380568 1.401116 2.430632 2.742848 9 H 3.840609 2.544075 2.144903 3.405395 3.827448 10 H 5.797937 4.521945 3.408033 3.910923 3.384702 11 H 6.329524 5.295752 3.879435 3.421880 2.145834 12 H 5.253839 4.632316 3.372743 2.134113 1.084329 13 C 3.161559 3.083128 2.576202 1.506146 2.496666 14 H 4.244366 4.115006 3.426692 2.136865 2.564672 15 H 2.995278 3.301456 3.048033 2.165674 3.146042 16 H 2.869335 2.912463 2.797948 2.157938 3.302896 17 O 1.215534 2.291287 3.007340 3.181519 4.478554 18 C 1.519600 2.432811 3.817929 4.585672 5.953834 19 H 2.140166 2.973518 4.244548 4.829944 6.215689 20 H 2.133645 3.274895 4.618627 5.307157 6.669327 21 H 2.195437 2.575647 3.985466 5.005837 6.300056 22 H 2.018847 1.008700 2.048865 3.298117 4.413941 6 7 8 9 10 6 C 0.000000 7 C 1.390181 0.000000 8 C 2.392860 1.384003 0.000000 9 H 3.377042 2.140209 1.084956 0.000000 10 H 2.156073 1.083187 2.141585 2.462738 0.000000 11 H 1.083164 2.153962 3.380790 4.280330 2.496683 12 H 2.136480 3.375302 3.827039 4.911730 4.279272 13 C 3.796302 4.326338 3.840415 4.714813 5.408688 14 H 3.932626 4.746496 4.534658 5.498537 5.802718 15 H 4.419409 4.910657 4.346168 5.146719 5.983068 16 H 4.488536 4.815817 4.123065 4.853244 5.873357 17 O 5.385118 5.290053 4.237724 4.595524 6.245863 18 C 6.608024 6.101339 4.768925 4.665640 6.894681 19 H 6.980401 6.582557 5.297200 5.288813 7.422102 20 H 7.362398 6.886419 5.570968 5.450134 7.674716 21 H 6.750711 6.036240 4.656764 4.317571 6.699085 22 H 4.675321 3.902711 2.539200 2.330077 4.585993 11 12 13 14 15 11 H 0.000000 12 H 2.459423 0.000000 13 C 4.639964 2.649353 0.000000 14 H 4.581269 2.277239 1.090999 0.000000 15 H 5.252162 3.245778 1.089499 1.777597 0.000000 16 H 5.387913 3.553333 1.092312 1.765064 1.748263 17 O 6.392410 5.010589 2.838796 3.865035 2.272696 18 C 7.689076 6.681617 4.457647 5.494849 4.317090 19 H 8.049297 6.852404 4.457993 5.395466 4.422603 20 H 8.432862 7.348724 5.073973 6.106627 4.714145 21 H 7.829484 7.139219 5.145909 6.189159 5.138907 22 H 5.739166 5.364181 3.943801 4.926667 4.263062 16 17 18 19 20 16 H 0.000000 17 O 2.801512 0.000000 18 C 3.895057 2.393541 0.000000 19 H 3.675576 2.881859 1.093176 0.000000 20 H 4.600550 2.568875 1.088271 1.765671 0.000000 21 H 4.593627 3.263307 1.091809 1.768935 1.780731 22 H 3.623209 3.136151 2.468563 2.979582 3.413948 21 22 21 H 0.000000 22 H 2.187692 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3355071 0.7448299 0.5967478 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.3875492753 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.15D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.53D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000796 0.005591 0.000248 Rot= 1.000000 -0.000802 0.000058 -0.000190 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.721834126 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001720512 -0.006074761 0.002473504 2 7 0.002848223 0.013407634 -0.004108725 3 6 -0.001134781 -0.013521300 0.001591331 4 6 0.000029163 0.006173782 0.000041453 5 6 -0.000012167 0.000007209 -0.000013807 6 6 -0.000003998 0.000010423 0.000009401 7 6 0.000017528 -0.000001007 0.000003720 8 6 0.000001684 0.000005760 -0.000025332 9 1 0.000003543 0.000001060 0.000008824 10 1 -0.000002387 0.000001949 -0.000001565 11 1 0.000001824 -0.000004909 -0.000004453 12 1 0.000005286 -0.000002270 0.000003610 13 6 0.000020781 -0.000089513 -0.000011669 14 1 -0.000005133 0.000011449 0.000011682 15 1 -0.000009807 0.000028099 0.000009137 16 1 -0.000017819 0.000016191 -0.000000181 17 8 -0.000021584 0.000006062 0.000005176 18 6 0.000002097 0.000028776 -0.000021554 19 1 -0.000002832 -0.000004413 -0.000006229 20 1 0.000002245 -0.000001320 0.000012369 21 1 0.000010508 -0.000014764 0.000027217 22 1 -0.000011862 0.000015863 -0.000003909 ------------------------------------------------------------------- Cartesian Forces: Max 0.013521300 RMS 0.002684183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006009088 RMS 0.000885655 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 4 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.74D-06 DEPred=-7.01D-06 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.8643D+00 4.5651D-01 Trust test= 9.62D-01 RLast= 1.52D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00036 0.00226 0.00763 0.01605 0.01951 Eigenvalues --- 0.02168 0.02192 0.02199 0.02226 0.02246 Eigenvalues --- 0.02334 0.02462 0.03023 0.04608 0.06365 Eigenvalues --- 0.06856 0.07178 0.07350 0.14900 0.15351 Eigenvalues --- 0.15626 0.15917 0.15986 0.16043 0.16094 Eigenvalues --- 0.16176 0.16212 0.16506 0.16621 0.18077 Eigenvalues --- 0.21993 0.22758 0.23906 0.25044 0.26567 Eigenvalues --- 0.27581 0.31462 0.32129 0.32772 0.33583 Eigenvalues --- 0.34520 0.34635 0.34746 0.34968 0.35331 Eigenvalues --- 0.35522 0.35622 0.35789 0.36325 0.39951 Eigenvalues --- 0.42986 0.45932 0.46598 0.46909 0.47210 Eigenvalues --- 0.49214 0.52130 0.68662 0.957971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.63016349D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03093 0.00676 -0.03769 Iteration 1 RMS(Cart)= 0.00070047 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60214 0.00002 -0.00000 0.00006 0.00006 2.60219 R2 2.29703 -0.00002 0.00002 -0.00004 -0.00002 2.29700 R3 2.87163 -0.00001 -0.00001 0.00002 0.00001 2.87164 R4 2.68936 0.00004 -0.00000 0.00010 0.00009 2.68945 R5 1.90617 0.00002 -0.00000 0.00003 0.00003 1.90619 R6 2.65824 -0.00002 -0.00001 0.00002 0.00001 2.65825 R7 2.64773 -0.00003 -0.00002 -0.00001 -0.00004 2.64769 R8 2.64634 -0.00001 -0.00002 -0.00001 -0.00002 2.64631 R9 2.84620 -0.00002 -0.00001 -0.00005 -0.00006 2.84615 R10 2.62027 0.00002 0.00001 -0.00001 -0.00000 2.62027 R11 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R12 2.62706 0.00001 0.00000 -0.00003 -0.00003 2.62704 R13 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R14 2.61539 0.00001 0.00001 0.00002 0.00003 2.61542 R15 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R16 2.05027 -0.00000 -0.00000 0.00000 -0.00000 2.05027 R17 2.06169 -0.00000 0.00001 -0.00002 -0.00001 2.06168 R18 2.05885 -0.00003 0.00000 -0.00010 -0.00010 2.05875 R19 2.06417 0.00002 0.00001 0.00009 0.00009 2.06427 R20 2.06580 -0.00000 -0.00001 -0.00003 -0.00003 2.06577 R21 2.05653 -0.00001 0.00002 -0.00003 -0.00001 2.05652 R22 2.06322 0.00001 -0.00001 0.00003 0.00002 2.06324 A1 2.16581 0.00004 -0.00007 0.00023 0.00016 2.16597 A2 1.99258 -0.00006 0.00009 -0.00030 -0.00021 1.99237 A3 2.12442 0.00002 -0.00002 0.00006 0.00004 2.12446 A4 2.28837 0.00011 -0.00033 0.00040 0.00007 2.28844 A5 2.00243 0.00033 0.00009 -0.00019 -0.00010 2.00233 A6 1.98483 -0.00009 0.00019 -0.00025 -0.00006 1.98477 A7 2.18438 -0.00002 -0.00019 0.00021 0.00002 2.18441 A8 2.00526 0.00003 0.00015 -0.00010 0.00005 2.00531 A9 2.09298 0.00005 0.00004 -0.00009 -0.00005 2.09293 A10 2.04298 -0.00003 0.00002 0.00004 0.00006 2.04304 A11 2.16994 0.00003 -0.00011 0.00002 -0.00009 2.16985 A12 2.06578 0.00000 0.00009 -0.00004 0.00005 2.06583 A13 2.14631 -0.00001 -0.00004 0.00003 -0.00001 2.14629 A14 2.05645 0.00001 0.00003 0.00001 0.00003 2.05648 A15 2.08010 -0.00001 0.00002 -0.00003 -0.00002 2.08009 A16 2.08090 -0.00000 0.00003 -0.00005 -0.00003 2.08087 A17 2.09702 -0.00001 -0.00001 0.00000 -0.00001 2.09702 A18 2.10513 0.00000 -0.00002 0.00005 0.00003 2.10517 A19 2.08056 0.00001 0.00001 0.00002 0.00003 2.08058 A20 2.10861 0.00001 -0.00001 0.00001 0.00000 2.10861 A21 2.09382 -0.00001 0.00000 -0.00003 -0.00003 2.09379 A22 2.12199 -0.00004 -0.00004 0.00005 0.00001 2.12200 A23 2.07183 0.00002 0.00002 0.00003 0.00004 2.07187 A24 2.08914 0.00001 0.00002 -0.00007 -0.00005 2.08909 A25 1.91450 -0.00001 0.00004 -0.00008 -0.00004 1.91446 A26 1.95649 0.00001 -0.00002 0.00017 0.00014 1.95664 A27 1.94250 -0.00002 -0.00003 -0.00018 -0.00021 1.94229 A28 1.90624 0.00001 0.00002 0.00018 0.00020 1.90643 A29 1.88297 0.00001 0.00000 -0.00006 -0.00005 1.88292 A30 1.85889 -0.00000 -0.00002 -0.00003 -0.00004 1.85885 A31 1.90064 0.00002 -0.00004 0.00020 0.00016 1.90080 A32 1.89669 -0.00000 0.00001 -0.00004 -0.00003 1.89666 A33 1.97949 -0.00005 0.00004 -0.00032 -0.00028 1.97922 A34 1.88627 0.00000 -0.00004 0.00008 0.00004 1.88631 A35 1.88690 0.00002 0.00003 0.00017 0.00019 1.88709 A36 1.91175 0.00001 0.00000 -0.00007 -0.00007 1.91168 D1 0.26444 -0.00165 0.00021 0.00045 0.00066 0.26509 D2 -3.01940 0.00165 -0.00031 0.00013 -0.00018 -3.01957 D3 -2.90633 -0.00166 0.00017 0.00009 0.00025 -2.90607 D4 0.09302 0.00164 -0.00034 -0.00023 -0.00058 0.09244 D5 1.66828 0.00000 0.00104 0.00068 0.00172 1.66999 D6 -2.56402 0.00002 0.00097 0.00086 0.00184 -2.56219 D7 -0.43344 -0.00000 0.00101 0.00053 0.00154 -0.43191 D8 -1.50172 -0.00000 0.00100 0.00033 0.00133 -1.50039 D9 0.54917 0.00001 0.00094 0.00051 0.00145 0.55062 D10 2.67975 -0.00001 0.00097 0.00018 0.00115 2.68090 D11 0.47124 0.00601 -0.00000 0.00000 -0.00000 0.47124 D12 -2.63413 0.00394 0.00025 -0.00085 -0.00061 -2.63473 D13 -2.52924 0.00271 0.00051 0.00032 0.00083 -2.52841 D14 0.64858 0.00064 0.00076 -0.00054 0.00022 0.64880 D15 -3.07763 -0.00123 0.00020 -0.00090 -0.00070 -3.07833 D16 0.16748 -0.00129 0.00022 -0.00121 -0.00099 0.16649 D17 0.02605 0.00093 -0.00006 -0.00000 -0.00006 0.02599 D18 -3.01202 0.00087 -0.00004 -0.00031 -0.00035 -3.01238 D19 3.10392 0.00100 -0.00020 0.00081 0.00061 3.10454 D20 -0.01480 0.00114 -0.00016 0.00065 0.00049 -0.01431 D21 -0.00350 -0.00095 0.00004 -0.00000 0.00004 -0.00346 D22 -3.12223 -0.00081 0.00008 -0.00017 -0.00008 -3.12231 D23 -0.01960 -0.00038 0.00003 -0.00002 0.00000 -0.01960 D24 -3.13340 -0.00024 0.00000 -0.00011 -0.00010 -3.13351 D25 3.02487 -0.00032 -0.00001 0.00027 0.00027 3.02514 D26 -0.08893 -0.00018 -0.00003 0.00018 0.00016 -0.08877 D27 2.77091 0.00002 -0.00027 0.00121 0.00094 2.77184 D28 -1.39150 0.00004 -0.00023 0.00149 0.00126 -1.39024 D29 0.68843 0.00003 -0.00028 0.00144 0.00116 0.68959 D30 -0.26592 -0.00004 -0.00024 0.00089 0.00065 -0.26528 D31 1.85486 -0.00002 -0.00020 0.00117 0.00097 1.85583 D32 -2.34840 -0.00003 -0.00026 0.00112 0.00087 -2.34753 D33 -0.01014 -0.00019 0.00003 0.00005 0.00008 -0.01006 D34 -3.13431 0.00007 -0.00001 -0.00012 -0.00013 -3.13443 D35 3.10331 -0.00033 0.00005 0.00014 0.00019 3.10349 D36 -0.02086 -0.00008 0.00001 -0.00003 -0.00002 -0.02088 D37 0.03328 0.00020 -0.00004 -0.00005 -0.00010 0.03318 D38 -3.12988 0.00031 -0.00005 0.00002 -0.00003 -3.12991 D39 -3.12582 -0.00005 -0.00001 0.00012 0.00011 -3.12572 D40 -0.00579 0.00005 -0.00002 0.00019 0.00017 -0.00562 D41 -0.02688 0.00037 0.00001 0.00003 0.00004 -0.02684 D42 3.09163 0.00022 -0.00003 0.00020 0.00017 3.09179 D43 3.13609 0.00026 0.00002 -0.00004 -0.00003 3.13606 D44 -0.02859 0.00011 -0.00003 0.00012 0.00010 -0.02849 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002812 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-7.158811D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220291 -0.439978 0.062692 2 7 0 -0.006111 0.027304 1.340175 3 6 0 1.161029 0.023886 2.154580 4 6 0 2.483417 0.023816 1.674938 5 6 0 3.506546 -0.058675 2.627533 6 6 0 3.264756 -0.115315 3.991701 7 6 0 1.953073 -0.077823 4.450665 8 6 0 0.917884 -0.024859 3.533555 9 1 0 -0.109687 -0.042225 3.881298 10 1 0 1.735188 -0.109591 5.511235 11 1 0 4.091762 -0.171789 4.688918 12 1 0 4.530915 -0.051955 2.272011 13 6 0 2.863732 0.233470 0.232791 14 1 0 3.903011 0.559453 0.170347 15 1 0 2.735065 -0.670951 -0.360807 16 1 0 2.242634 1.001653 -0.233456 17 8 0 0.530474 -1.197221 -0.520773 18 6 0 -1.517297 0.041212 -0.566141 19 1 0 -1.308200 0.921198 -1.180063 20 1 0 -1.900105 -0.741887 -1.217706 21 1 0 -2.280203 0.311778 0.166552 22 1 0 -0.770505 0.558499 1.728810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377022 0.000000 3 C 2.549355 1.423195 0.000000 4 C 3.181899 2.511938 1.406686 0.000000 5 C 4.540167 3.742118 2.394149 1.400369 0.000000 6 C 5.261945 4.213016 2.796437 2.448926 1.386587 7 C 4.910089 3.677581 2.430984 2.827765 2.395298 8 C 3.676229 2.380631 1.401096 2.430580 2.742843 9 H 3.840859 2.544183 2.144912 3.405374 3.827445 10 H 5.798247 4.522013 3.408021 3.910859 3.384677 11 H 6.329905 5.295875 3.879479 3.421858 2.145829 12 H 5.254104 4.632409 3.372784 2.134124 1.084331 13 C 3.161275 3.082986 2.576120 1.506115 2.496668 14 H 4.244063 4.114963 3.426730 2.136808 2.564572 15 H 2.994466 3.300750 3.047549 2.165707 3.146465 16 H 2.869147 2.912478 2.797966 2.157802 3.302579 17 O 1.215522 2.291400 3.007693 3.182149 4.479412 18 C 1.519606 2.432677 3.817860 4.585680 5.953867 19 H 2.140278 2.974236 4.245245 4.830393 6.216086 20 H 2.133622 3.274388 4.618361 5.307443 6.669671 21 H 2.195259 2.574841 3.984622 5.005020 6.299216 22 H 2.018822 1.008713 2.048881 3.297999 4.413816 6 7 8 9 10 6 C 0.000000 7 C 1.390168 0.000000 8 C 2.392883 1.384020 0.000000 9 H 3.377039 2.140192 1.084956 0.000000 10 H 2.156060 1.083186 2.141584 2.462680 0.000000 11 H 1.083162 2.153970 3.380822 4.280328 2.496701 12 H 2.136471 3.375274 3.827038 4.911730 4.279251 13 C 3.796298 4.326276 3.840326 4.714746 5.408630 14 H 3.932611 4.746525 4.534708 5.498629 5.802772 15 H 4.419686 4.910557 4.345761 5.146199 5.982955 16 H 4.488240 4.815610 4.122992 4.853277 5.873145 17 O 5.386023 5.290750 4.238172 4.595874 6.246551 18 C 6.608060 6.101310 4.768856 4.665624 6.894628 19 H 6.980934 6.583240 5.297988 5.289801 7.422816 20 H 7.362492 6.886101 5.570428 5.449308 7.674229 21 H 6.749870 6.035399 4.655942 4.316920 6.698249 22 H 4.675257 3.902727 2.539305 2.330398 4.586019 11 12 13 14 15 11 H 0.000000 12 H 2.459402 0.000000 13 C 4.639975 2.649412 0.000000 14 H 4.581248 2.277076 1.090993 0.000000 15 H 5.252572 3.246531 1.089445 1.777671 0.000000 16 H 5.387579 3.552983 1.092362 1.765064 1.748231 17 O 6.393370 5.011468 2.838808 3.864914 2.272174 18 C 7.689120 6.681666 4.457429 5.494609 4.316472 19 H 8.049793 6.852672 4.458043 5.395479 4.422004 20 H 8.433012 7.349296 5.074387 6.107072 4.714245 21 H 7.828638 7.138388 5.144957 6.188173 5.137779 22 H 5.739094 5.364026 3.943526 4.926516 4.262285 16 17 18 19 20 16 H 0.000000 17 O 2.801623 0.000000 18 C 3.894896 2.393562 0.000000 19 H 3.675726 2.881507 1.093159 0.000000 20 H 4.601192 2.569193 1.088266 1.765678 0.000000 21 H 4.592601 3.263341 1.091819 1.769054 1.780689 22 H 3.622966 3.136196 2.468215 2.980304 3.413056 21 22 21 H 0.000000 22 H 2.186483 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3357087 0.7447647 0.5967028 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.3825648523 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.15D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.52D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000073 -0.000068 -0.000180 Rot= 1.000000 -0.000029 0.000011 -0.000028 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.721834204 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001762472 -0.006070771 0.002495029 2 7 0.002888175 0.013390109 -0.004097345 3 6 -0.001133583 -0.013469974 0.001579986 4 6 0.000014619 0.006129175 0.000027824 5 6 -0.000006507 -0.000002786 -0.000012450 6 6 -0.000004855 0.000000651 0.000006403 7 6 0.000007518 -0.000001314 0.000004850 8 6 -0.000003181 0.000005935 -0.000010707 9 1 0.000001468 0.000000268 0.000004483 10 1 -0.000002529 0.000000178 -0.000000959 11 1 0.000000826 0.000001428 -0.000001988 12 1 0.000001852 0.000000363 0.000000809 13 6 0.000009656 -0.000004435 -0.000003140 14 1 -0.000000863 0.000003051 0.000001908 15 1 -0.000003194 0.000000551 0.000001438 16 1 0.000000900 -0.000000259 -0.000001494 17 8 -0.000007717 0.000011794 0.000010841 18 6 -0.000006415 0.000005813 0.000002505 19 1 -0.000000072 -0.000000653 -0.000002953 20 1 0.000000295 -0.000001793 -0.000002373 21 1 0.000003356 -0.000001604 0.000000913 22 1 0.000002725 0.000004272 -0.000003580 ------------------------------------------------------------------- Cartesian Forces: Max 0.013469974 RMS 0.002678198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006010160 RMS 0.000885698 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 4 out of 41 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= -7.84D-08 DEPred=-7.16D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.96D-03 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00036 0.00227 0.00752 0.01622 0.01959 Eigenvalues --- 0.02161 0.02191 0.02198 0.02227 0.02250 Eigenvalues --- 0.02334 0.02401 0.02930 0.04634 0.06341 Eigenvalues --- 0.06783 0.07169 0.07355 0.14761 0.15346 Eigenvalues --- 0.15615 0.15793 0.15973 0.16055 0.16076 Eigenvalues --- 0.16165 0.16291 0.16499 0.16631 0.18111 Eigenvalues --- 0.21991 0.22761 0.23901 0.25405 0.26219 Eigenvalues --- 0.27591 0.31444 0.32045 0.32940 0.33766 Eigenvalues --- 0.34521 0.34640 0.34775 0.35026 0.35380 Eigenvalues --- 0.35519 0.35622 0.35789 0.36323 0.39995 Eigenvalues --- 0.42844 0.45660 0.46596 0.46926 0.47224 Eigenvalues --- 0.49073 0.52182 0.69082 0.956651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.34859638D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07212 -0.06619 0.00021 -0.00614 Iteration 1 RMS(Cart)= 0.00010761 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60219 0.00001 0.00000 0.00001 0.00002 2.60221 R2 2.29700 -0.00002 0.00000 -0.00002 -0.00002 2.29699 R3 2.87164 0.00000 -0.00000 0.00002 0.00002 2.87166 R4 2.68945 0.00001 0.00001 0.00002 0.00003 2.68948 R5 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 R6 2.65825 -0.00001 -0.00000 0.00002 0.00002 2.65827 R7 2.64769 -0.00002 -0.00001 -0.00000 -0.00001 2.64768 R8 2.64631 -0.00001 -0.00000 -0.00002 -0.00002 2.64629 R9 2.84615 0.00000 -0.00001 0.00002 0.00001 2.84616 R10 2.62027 0.00002 0.00000 0.00001 0.00001 2.62028 R11 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R12 2.62704 0.00001 -0.00000 -0.00001 -0.00001 2.62703 R13 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R14 2.61542 0.00000 0.00000 0.00001 0.00001 2.61543 R15 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R16 2.05027 -0.00000 -0.00000 0.00000 -0.00000 2.05027 R17 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R18 2.05875 -0.00000 -0.00001 0.00000 -0.00001 2.05875 R19 2.06427 0.00000 0.00001 -0.00000 0.00000 2.06427 R20 2.06577 0.00000 -0.00000 0.00000 -0.00000 2.06577 R21 2.05652 0.00000 0.00000 0.00001 0.00001 2.05653 R22 2.06324 -0.00000 -0.00000 -0.00000 -0.00000 2.06323 A1 2.16597 -0.00000 -0.00000 -0.00002 -0.00002 2.16595 A2 1.99237 -0.00000 0.00000 -0.00001 -0.00001 1.99236 A3 2.12446 0.00001 -0.00000 0.00003 0.00003 2.12448 A4 2.28844 0.00012 -0.00005 0.00004 -0.00000 2.28844 A5 2.00233 0.00033 0.00001 -0.00002 -0.00001 2.00232 A6 1.98477 -0.00010 0.00003 -0.00003 -0.00001 1.98476 A7 2.18441 0.00000 -0.00003 0.00004 0.00001 2.18442 A8 2.00531 -0.00000 0.00003 -0.00002 0.00000 2.00531 A9 2.09293 0.00006 0.00000 -0.00001 -0.00001 2.09291 A10 2.04304 -0.00004 0.00001 0.00000 0.00001 2.04305 A11 2.16985 0.00006 -0.00002 0.00004 0.00001 2.16987 A12 2.06583 -0.00001 0.00002 -0.00004 -0.00002 2.06581 A13 2.14629 -0.00000 -0.00001 0.00001 -0.00000 2.14629 A14 2.05648 0.00001 0.00001 -0.00000 0.00001 2.05649 A15 2.08009 -0.00001 0.00000 -0.00001 -0.00001 2.08008 A16 2.08087 0.00000 0.00000 -0.00000 -0.00000 2.08087 A17 2.09702 -0.00001 -0.00000 -0.00001 -0.00001 2.09700 A18 2.10517 -0.00000 -0.00000 0.00002 0.00002 2.10518 A19 2.08058 0.00000 0.00000 -0.00000 0.00000 2.08058 A20 2.10861 0.00001 -0.00000 0.00002 0.00002 2.10863 A21 2.09379 -0.00001 -0.00000 -0.00001 -0.00002 2.09377 A22 2.12200 -0.00004 -0.00001 0.00001 0.00000 2.12200 A23 2.07187 0.00002 0.00001 0.00002 0.00003 2.07190 A24 2.08909 0.00002 -0.00000 -0.00003 -0.00003 2.08906 A25 1.91446 -0.00000 0.00000 -0.00001 -0.00001 1.91446 A26 1.95664 -0.00000 0.00001 -0.00001 0.00000 1.95664 A27 1.94229 0.00000 -0.00002 0.00002 -0.00000 1.94229 A28 1.90643 0.00000 0.00002 0.00003 0.00005 1.90648 A29 1.88292 -0.00000 -0.00000 -0.00002 -0.00002 1.88290 A30 1.85885 -0.00000 -0.00001 -0.00001 -0.00002 1.85883 A31 1.90080 0.00000 0.00000 0.00002 0.00002 1.90082 A32 1.89666 -0.00000 -0.00000 -0.00000 -0.00000 1.89666 A33 1.97922 -0.00000 -0.00001 -0.00003 -0.00004 1.97918 A34 1.88631 -0.00000 -0.00001 -0.00001 -0.00001 1.88629 A35 1.88709 0.00000 0.00002 0.00001 0.00003 1.88712 A36 1.91168 0.00000 -0.00001 0.00001 0.00000 1.91168 D1 0.26509 -0.00165 0.00008 -0.00005 0.00002 0.26512 D2 -3.01957 0.00165 -0.00006 -0.00011 -0.00017 -3.01975 D3 -2.90607 -0.00165 0.00004 -0.00006 -0.00002 -2.90609 D4 0.09244 0.00165 -0.00010 -0.00011 -0.00021 0.09223 D5 1.66999 0.00000 0.00035 0.00000 0.00035 1.67034 D6 -2.56219 0.00000 0.00034 0.00000 0.00034 -2.56184 D7 -0.43191 -0.00000 0.00033 -0.00001 0.00032 -0.43159 D8 -1.50039 0.00000 0.00031 -0.00000 0.00031 -1.50008 D9 0.55062 0.00000 0.00031 -0.00000 0.00030 0.55092 D10 2.68090 -0.00000 0.00029 -0.00002 0.00028 2.68117 D11 0.47124 0.00601 -0.00000 0.00000 0.00000 0.47124 D12 -2.63473 0.00395 0.00000 -0.00005 -0.00006 -2.63479 D13 -2.52841 0.00270 0.00014 0.00006 0.00020 -2.52822 D14 0.64880 0.00065 0.00014 -0.00000 0.00014 0.64894 D15 -3.07833 -0.00122 -0.00001 0.00002 0.00001 -3.07831 D16 0.16649 -0.00127 -0.00003 0.00000 -0.00003 0.16647 D17 0.02599 0.00093 -0.00001 0.00008 0.00007 0.02606 D18 -3.01238 0.00088 -0.00003 0.00006 0.00003 -3.01234 D19 3.10454 0.00098 0.00001 -0.00002 -0.00002 3.10452 D20 -0.01431 0.00113 0.00001 0.00003 0.00003 -0.01428 D21 -0.00346 -0.00095 0.00001 -0.00008 -0.00007 -0.00353 D22 -3.12231 -0.00081 0.00001 -0.00003 -0.00002 -3.12233 D23 -0.01960 -0.00038 0.00000 -0.00005 -0.00005 -0.01964 D24 -3.13351 -0.00024 -0.00001 -0.00000 -0.00001 -3.13351 D25 3.02514 -0.00032 0.00002 -0.00003 -0.00001 3.02512 D26 -0.08877 -0.00018 0.00001 0.00002 0.00003 -0.08875 D27 2.77184 0.00002 0.00001 -0.00001 -0.00001 2.77184 D28 -1.39024 0.00003 0.00003 0.00001 0.00005 -1.39019 D29 0.68959 0.00003 0.00002 0.00001 0.00003 0.68961 D30 -0.26528 -0.00003 -0.00001 -0.00003 -0.00004 -0.26532 D31 1.85583 -0.00002 0.00002 -0.00001 0.00001 1.85584 D32 -2.34753 -0.00003 0.00000 -0.00002 -0.00001 -2.34754 D33 -0.01006 -0.00019 0.00001 0.00002 0.00002 -0.01004 D34 -3.13443 0.00007 -0.00001 0.00004 0.00003 -3.13441 D35 3.10349 -0.00034 0.00002 -0.00004 -0.00002 3.10348 D36 -0.02088 -0.00008 0.00000 -0.00001 -0.00001 -0.02089 D37 0.03318 0.00021 -0.00001 -0.00001 -0.00002 0.03316 D38 -3.12991 0.00031 -0.00001 -0.00000 -0.00001 -3.12992 D39 -3.12572 -0.00006 0.00001 -0.00003 -0.00002 -3.12574 D40 -0.00562 0.00005 0.00001 -0.00002 -0.00001 -0.00563 D41 -0.02684 0.00036 0.00000 0.00004 0.00004 -0.02679 D42 3.09179 0.00021 0.00001 -0.00001 -0.00000 3.09179 D43 3.13606 0.00026 0.00000 0.00003 0.00003 3.13610 D44 -0.02849 0.00011 0.00000 -0.00002 -0.00001 -0.02851 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-1.404247D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.377 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2155 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5196 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4232 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4067 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4011 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4004 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5061 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3866 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3902 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0832 -DE/DX = 0.0 ! ! R14 R(7,8) 1.384 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.085 -DE/DX = 0.0 ! ! R17 R(13,14) 1.091 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0894 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0924 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0932 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0883 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,17) 124.1007 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.1546 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.7224 -DE/DX = 0.0 ! ! A4 A(1,2,3) 131.118 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 114.725 -DE/DX = 0.0003 ! ! A6 A(3,2,22) 113.7187 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 125.1573 -DE/DX = 0.0 ! ! A8 A(2,3,8) 114.8958 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.9158 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 117.0577 -DE/DX = 0.0 ! ! A11 A(3,4,13) 124.3235 -DE/DX = 0.0001 ! ! A12 A(5,4,13) 118.3635 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.9735 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.8276 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.1803 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.2252 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.1503 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.6171 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.2086 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.8146 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.9653 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.5816 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.7096 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.6961 -DE/DX = 0.0 ! ! A25 A(4,13,14) 109.6907 -DE/DX = 0.0 ! ! A26 A(4,13,15) 112.107 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.2853 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.2305 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8833 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.5043 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.9078 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.6707 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.4009 -DE/DX = 0.0 ! ! A34 A(19,18,20) 108.0774 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.1223 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.531 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 15.1887 -DE/DX = -0.0017 ! ! D2 D(17,1,2,22) -173.0088 -DE/DX = 0.0017 ! ! D3 D(18,1,2,3) -166.5058 -DE/DX = -0.0017 ! ! D4 D(18,1,2,22) 5.2967 -DE/DX = 0.0017 ! ! D5 D(2,1,18,19) 95.6836 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -146.8024 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -24.7464 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -85.9659 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 31.5481 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 153.6041 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 27.0001 -DE/DX = 0.006 ! ! D12 D(1,2,3,8) -150.9591 -DE/DX = 0.004 ! ! D13 D(22,2,3,4) -144.8673 -DE/DX = 0.0027 ! ! D14 D(22,2,3,8) 37.1735 -DE/DX = 0.0006 ! ! D15 D(2,3,4,5) -176.3751 -DE/DX = -0.0012 ! ! D16 D(2,3,4,13) 9.5393 -DE/DX = -0.0013 ! ! D17 D(8,3,4,5) 1.4891 -DE/DX = 0.0009 ! ! D18 D(8,3,4,13) -172.5964 -DE/DX = 0.0009 ! ! D19 D(2,3,8,7) 177.8768 -DE/DX = 0.001 ! ! D20 D(2,3,8,9) -0.8201 -DE/DX = 0.0011 ! ! D21 D(4,3,8,7) -0.1983 -DE/DX = -0.001 ! ! D22 D(4,3,8,9) -178.8951 -DE/DX = -0.0008 ! ! D23 D(3,4,5,6) -1.1227 -DE/DX = -0.0004 ! ! D24 D(3,4,5,12) -179.5366 -DE/DX = -0.0002 ! ! D25 D(13,4,5,6) 173.3276 -DE/DX = -0.0003 ! ! D26 D(13,4,5,12) -5.0864 -DE/DX = -0.0002 ! ! D27 D(3,4,13,14) 158.8149 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -79.6548 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 39.5104 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -15.1992 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 106.3311 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -134.5037 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.5764 -DE/DX = -0.0002 ! ! D34 D(4,5,6,11) -179.5898 -DE/DX = 0.0001 ! ! D35 D(12,5,6,7) 177.8171 -DE/DX = -0.0003 ! ! D36 D(12,5,6,11) -1.1964 -DE/DX = -0.0001 ! ! D37 D(5,6,7,8) 1.9009 -DE/DX = 0.0002 ! ! D38 D(5,6,7,10) -179.3306 -DE/DX = 0.0003 ! ! D39 D(11,6,7,8) -179.0904 -DE/DX = -0.0001 ! ! D40 D(11,6,7,10) -0.322 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -1.5376 -DE/DX = 0.0004 ! ! D42 D(6,7,8,9) 177.1466 -DE/DX = 0.0002 ! ! D43 D(10,7,8,3) 179.6833 -DE/DX = 0.0003 ! ! D44 D(10,7,8,9) -1.6325 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02358205 RMS(Int)= 0.01152792 Iteration 2 RMS(Cart)= 0.00070691 RMS(Int)= 0.01152136 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.01152136 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01152136 Iteration 1 RMS(Cart)= 0.01299563 RMS(Int)= 0.00632576 Iteration 2 RMS(Cart)= 0.00715728 RMS(Int)= 0.00706563 Iteration 3 RMS(Cart)= 0.00393709 RMS(Int)= 0.00798685 Iteration 4 RMS(Cart)= 0.00216425 RMS(Int)= 0.00859920 Iteration 5 RMS(Cart)= 0.00118927 RMS(Int)= 0.00896051 Iteration 6 RMS(Cart)= 0.00065337 RMS(Int)= 0.00916550 Iteration 7 RMS(Cart)= 0.00035892 RMS(Int)= 0.00927993 Iteration 8 RMS(Cart)= 0.00019715 RMS(Int)= 0.00934330 Iteration 9 RMS(Cart)= 0.00010829 RMS(Int)= 0.00937827 Iteration 10 RMS(Cart)= 0.00005948 RMS(Int)= 0.00939752 Iteration 11 RMS(Cart)= 0.00003267 RMS(Int)= 0.00940811 Iteration 12 RMS(Cart)= 0.00001794 RMS(Int)= 0.00941393 Iteration 13 RMS(Cart)= 0.00000986 RMS(Int)= 0.00941712 Iteration 14 RMS(Cart)= 0.00000541 RMS(Int)= 0.00941888 Iteration 15 RMS(Cart)= 0.00000297 RMS(Int)= 0.00941985 Iteration 16 RMS(Cart)= 0.00000163 RMS(Int)= 0.00942038 Iteration 17 RMS(Cart)= 0.00000090 RMS(Int)= 0.00942067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250569 -0.478564 0.081547 2 7 0 0.008364 0.063312 1.321034 3 6 0 1.170152 0.014494 2.141754 4 6 0 2.495598 0.034850 1.671260 5 6 0 3.512485 -0.060073 2.629419 6 6 0 3.261580 -0.136100 3.991153 7 6 0 1.946926 -0.100208 4.441989 8 6 0 0.917792 -0.035894 3.518866 9 1 0 -0.112082 -0.049109 3.859923 10 1 0 1.722077 -0.139333 5.500862 11 1 0 4.083991 -0.199888 4.693163 12 1 0 4.539303 -0.043818 2.281315 13 6 0 2.885326 0.276247 0.236567 14 1 0 3.922585 0.611057 0.188750 15 1 0 2.767919 -0.616979 -0.376049 16 1 0 2.262080 1.049102 -0.218990 17 8 0 0.449274 -1.314367 -0.457033 18 6 0 -1.529652 0.028554 -0.563526 19 1 0 -1.283071 0.851504 -1.240055 20 1 0 -1.964388 -0.775818 -1.154222 21 1 0 -2.265326 0.390595 0.157984 22 1 0 -0.733276 0.630433 1.703142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377318 0.000000 3 C 2.550688 1.423276 0.000000 4 C 3.214376 2.511931 1.406622 0.000000 5 C 4.563700 3.742454 2.393721 1.400407 0.000000 6 C 5.266640 4.213397 2.795894 2.449052 1.386743 7 C 4.897508 3.677651 2.430558 2.827759 2.395412 8 C 3.657347 2.380623 1.400950 2.430663 2.743015 9 H 3.805225 2.544229 2.144824 3.405479 3.827760 10 H 5.777143 4.522039 3.407622 3.910821 3.384824 11 H 6.335067 5.296344 3.878931 3.421987 2.145975 12 H 5.288748 4.632820 3.372544 2.134265 1.084340 13 C 3.229180 3.081934 2.576834 1.506155 2.496433 14 H 4.314392 4.111352 3.427244 2.136854 2.564266 15 H 3.056112 3.310291 3.048106 2.165759 3.146007 16 H 2.955925 2.902188 2.799256 2.157843 3.302607 17 O 1.215900 2.292144 3.006532 3.246145 4.525782 18 C 1.519652 2.432749 3.822000 4.604014 5.968744 19 H 2.140508 2.974597 4.260930 4.839526 6.229058 20 H 2.133697 3.274566 4.616643 5.341536 6.695100 21 H 2.195570 2.574775 3.984885 5.008289 6.300333 22 H 2.022981 1.008793 2.048121 3.283498 4.400145 6 7 8 9 10 6 C 0.000000 7 C 1.390272 0.000000 8 C 2.392998 1.383983 0.000000 9 H 3.377334 2.140309 1.084958 0.000000 10 H 2.156224 1.083190 2.141467 2.462714 0.000000 11 H 1.083165 2.154083 3.380930 4.280660 2.496934 12 H 2.136501 3.375220 3.827131 4.911965 4.279178 13 C 3.795855 4.325261 3.839545 4.713705 5.407278 14 H 3.931087 4.743329 4.531776 5.494712 5.798608 15 H 4.421244 4.914730 4.350975 5.153672 5.988323 16 H 4.486537 4.810921 4.117753 4.845641 5.866915 17 O 5.392934 5.264747 4.202591 4.533443 6.204615 18 C 6.612724 6.095765 4.760258 4.645690 6.883221 19 H 6.999625 6.604866 5.317763 5.309623 7.446652 20 H 7.361716 6.860933 5.540054 5.394515 7.634480 21 H 6.746650 6.027989 4.648619 4.305130 6.687791 22 H 4.667059 3.901102 2.543004 2.345072 4.587371 11 12 13 14 15 11 H 0.000000 12 H 2.459406 0.000000 13 C 4.639478 2.649354 0.000000 14 H 4.579675 2.277725 1.091004 0.000000 15 H 5.253849 3.244672 1.089466 1.777730 0.000000 16 H 5.385962 3.554116 1.092370 1.765053 1.748247 17 O 6.401387 5.083422 2.990900 4.023454 2.422607 18 C 7.694021 6.703027 4.493721 5.534629 4.349825 19 H 8.069316 6.863067 4.459469 5.403531 4.394709 20 H 8.432467 7.391666 5.153723 6.195438 4.798491 21 H 7.824983 7.141444 5.152520 6.191914 5.160809 22 H 5.730246 5.346866 3.920531 4.895998 4.258807 16 17 18 19 20 16 H 0.000000 17 O 2.988130 0.000000 18 C 3.941758 2.393935 0.000000 19 H 3.694552 2.881863 1.093499 0.000000 20 H 4.697662 2.569411 1.088545 1.766278 0.000000 21 H 4.590550 3.264076 1.092185 1.769683 1.781282 22 H 3.583578 3.137997 2.476743 3.002258 3.414339 21 22 21 H 0.000000 22 H 2.189112 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3077553 0.7386634 0.5977066 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.1833108573 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.06D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.32D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.021186 -0.037190 0.012631 Rot= 0.999992 0.003534 -0.001636 0.001238 Ang= 0.47 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.723149343 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001352439 -0.006309935 0.003261787 2 7 0.002608888 0.011821651 -0.004321794 3 6 -0.001318540 -0.008995514 0.002190750 4 6 -0.000229276 0.004847873 0.000734128 5 6 0.000147221 -0.000101229 -0.000214533 6 6 -0.000310416 0.000262618 -0.000051762 7 6 0.000362152 -0.000089201 0.000239905 8 6 0.000233705 -0.001536266 -0.000339948 9 1 0.000066044 -0.000116261 -0.000108412 10 1 0.000052721 0.000017680 0.000019386 11 1 0.000002805 -0.000059473 -0.000020642 12 1 0.000053277 -0.000028395 0.000046589 13 6 -0.002339556 -0.000917538 -0.000110309 14 1 -0.000267416 -0.000459993 -0.000460121 15 1 -0.000407355 -0.001168598 -0.000451582 16 1 -0.000459707 0.000298643 0.000126815 17 8 0.003033607 0.002360083 0.000271913 18 6 -0.000059820 0.000139888 -0.000055697 19 1 -0.000082046 -0.000207680 0.000170851 20 1 0.000099360 0.000129845 0.000083291 21 1 0.000180959 -0.000027422 -0.000171069 22 1 -0.000014167 0.000139223 -0.000839545 ------------------------------------------------------------------- Cartesian Forces: Max 0.011821651 RMS 0.002324875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009970784 RMS 0.002125950 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 5 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00036 0.00227 0.00756 0.01622 0.01960 Eigenvalues --- 0.02162 0.02191 0.02198 0.02227 0.02250 Eigenvalues --- 0.02335 0.02400 0.02935 0.04633 0.06342 Eigenvalues --- 0.06783 0.07169 0.07356 0.14764 0.15367 Eigenvalues --- 0.15615 0.15799 0.15980 0.16055 0.16076 Eigenvalues --- 0.16166 0.16295 0.16523 0.16630 0.18125 Eigenvalues --- 0.21991 0.22748 0.23898 0.25403 0.26219 Eigenvalues --- 0.27580 0.31444 0.32048 0.32940 0.33766 Eigenvalues --- 0.34522 0.34640 0.34775 0.35027 0.35380 Eigenvalues --- 0.35519 0.35622 0.35789 0.36324 0.40002 Eigenvalues --- 0.42841 0.45661 0.46591 0.46926 0.47224 Eigenvalues --- 0.49076 0.52184 0.68992 0.956641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.77001528D-04 EMin= 3.57448275D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02858436 RMS(Int)= 0.00027264 Iteration 2 RMS(Cart)= 0.00053615 RMS(Int)= 0.00004194 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004194 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000335 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60275 -0.00201 0.00000 -0.00378 -0.00378 2.59897 R2 2.29772 0.00000 0.00000 -0.00028 -0.00028 2.29744 R3 2.87173 -0.00012 0.00000 -0.00010 -0.00010 2.87162 R4 2.68960 -0.00240 0.00000 -0.00038 -0.00038 2.68922 R5 1.90634 -0.00023 0.00000 -0.00092 -0.00092 1.90543 R6 2.65813 -0.00427 0.00000 -0.00129 -0.00128 2.65685 R7 2.64741 -0.00082 0.00000 -0.00184 -0.00183 2.64558 R8 2.64638 -0.00046 0.00000 -0.00111 -0.00111 2.64528 R9 2.84622 -0.00041 0.00000 -0.00111 -0.00111 2.84511 R10 2.62056 0.00055 0.00000 0.00051 0.00051 2.62107 R11 2.04911 0.00004 0.00000 0.00005 0.00005 2.04915 R12 2.62723 0.00083 0.00000 -0.00017 -0.00018 2.62706 R13 2.04689 -0.00001 0.00000 0.00009 0.00009 2.04697 R14 2.61535 0.00073 0.00000 0.00136 0.00136 2.61671 R15 2.04693 0.00001 0.00000 -0.00004 -0.00004 2.04689 R16 2.05027 -0.00010 0.00000 -0.00023 -0.00023 2.05004 R17 2.06170 -0.00038 0.00000 -0.00025 -0.00025 2.06145 R18 2.05879 0.00126 0.00000 0.00123 0.00123 2.06003 R19 2.06428 0.00042 0.00000 0.00031 0.00031 2.06459 R20 2.06641 -0.00028 0.00000 -0.00062 -0.00062 2.06579 R21 2.05705 -0.00018 0.00000 -0.00037 -0.00037 2.05668 R22 2.06393 -0.00024 0.00000 -0.00084 -0.00084 2.06309 A1 2.16621 -0.00324 0.00000 -0.00298 -0.00301 2.16320 A2 1.99211 0.00161 0.00000 0.00218 0.00215 1.99425 A3 2.12448 0.00167 0.00000 0.00119 0.00115 2.12563 A4 2.29015 -0.00956 0.00000 -0.01826 -0.01830 2.27186 A5 2.00847 0.00417 0.00000 0.00516 0.00512 2.01359 A6 1.98337 0.00546 0.00000 0.01386 0.01382 1.99719 A7 2.18437 -0.00997 0.00000 -0.01168 -0.01180 2.17258 A8 2.00537 0.00797 0.00000 0.00996 0.00984 2.01521 A9 2.09330 0.00200 0.00000 0.00217 0.00205 2.09535 A10 2.04249 0.00093 0.00000 0.00153 0.00151 2.04400 A11 2.17094 -0.00614 0.00000 -0.00601 -0.00603 2.16490 A12 2.06543 0.00530 0.00000 0.00553 0.00550 2.07093 A13 2.14623 -0.00143 0.00000 -0.00266 -0.00267 2.14355 A14 2.05664 0.00077 0.00000 0.00203 0.00203 2.05867 A15 2.07990 0.00066 0.00000 0.00075 0.00075 2.08065 A16 2.08071 0.00029 0.00000 0.00182 0.00180 2.08251 A17 2.09702 -0.00016 0.00000 -0.00084 -0.00084 2.09619 A18 2.10519 -0.00012 0.00000 -0.00083 -0.00083 2.10436 A19 2.08066 -0.00010 0.00000 0.00006 0.00004 2.08070 A20 2.10872 -0.00001 0.00000 -0.00050 -0.00049 2.10823 A21 2.09365 0.00011 0.00000 0.00041 0.00042 2.09407 A22 2.12161 -0.00167 0.00000 -0.00207 -0.00208 2.11953 A23 2.07194 0.00075 0.00000 0.00069 0.00069 2.07263 A24 2.08933 0.00092 0.00000 0.00152 0.00152 2.09085 A25 1.91447 0.00092 0.00000 0.00226 0.00226 1.91672 A26 1.95664 -0.00066 0.00000 -0.00410 -0.00410 1.95253 A27 1.94229 -0.00055 0.00000 -0.00054 -0.00054 1.94176 A28 1.90648 -0.00013 0.00000 -0.00151 -0.00151 1.90498 A29 1.88288 0.00012 0.00000 0.00110 0.00110 1.88398 A30 1.85884 0.00029 0.00000 0.00292 0.00292 1.86176 A31 1.90071 0.00002 0.00000 -0.00109 -0.00109 1.89962 A32 1.89643 -0.00002 0.00000 0.00023 0.00023 1.89665 A33 1.97920 0.00002 0.00000 0.00113 0.00113 1.98033 A34 1.88646 -0.00001 0.00000 -0.00099 -0.00099 1.88547 A35 1.88718 -0.00003 0.00000 0.00001 0.00001 1.88719 A36 1.91178 0.00003 0.00000 0.00060 0.00060 1.91238 D1 0.22176 -0.00299 0.00000 -0.04830 -0.04826 0.17350 D2 -2.97631 -0.00130 0.00000 -0.02953 -0.02955 -3.00585 D3 -2.94945 -0.00165 0.00000 -0.03362 -0.03361 -2.98306 D4 0.13566 0.00005 0.00000 -0.01486 -0.01490 0.12077 D5 1.67034 -0.00060 0.00000 0.01339 0.01338 1.68372 D6 -2.56183 -0.00062 0.00000 0.01172 0.01171 -2.55012 D7 -0.43160 -0.00058 0.00000 0.01340 0.01340 -0.41820 D8 -1.50008 0.00062 0.00000 0.02759 0.02760 -1.47248 D9 0.55093 0.00060 0.00000 0.02592 0.02593 0.57686 D10 2.68116 0.00064 0.00000 0.02761 0.02761 2.70878 D11 0.62832 0.00173 0.00000 0.00000 0.00001 0.62832 D12 -2.53142 0.00137 0.00000 0.02905 0.02902 -2.50240 D13 -2.45744 0.00008 0.00000 -0.01835 -0.01836 -2.47579 D14 0.66601 -0.00028 0.00000 0.01070 0.01066 0.67668 D15 -3.11019 -0.00062 0.00000 0.01038 0.01022 -3.09997 D16 0.13322 -0.00190 0.00000 -0.00219 -0.00229 0.13092 D17 0.05040 -0.00030 0.00000 -0.02010 -0.02012 0.03028 D18 -2.98939 -0.00157 0.00000 -0.03267 -0.03263 -3.02201 D19 3.13026 0.00074 0.00000 -0.00615 -0.00635 3.12391 D20 0.01532 0.00052 0.00000 -0.01234 -0.01251 0.00281 D21 -0.02845 0.00026 0.00000 0.02110 0.02113 -0.00733 D22 3.13979 0.00005 0.00000 0.01490 0.01497 -3.12843 D23 -0.02953 0.00017 0.00000 0.00714 0.00709 -0.02244 D24 -3.13966 -0.00004 0.00000 0.00271 0.00269 -3.13697 D25 3.01662 0.00069 0.00000 0.01824 0.01822 3.03484 D26 -0.09351 0.00048 0.00000 0.01381 0.01382 -0.07969 D27 2.77253 0.00080 0.00000 -0.00590 -0.00591 2.76661 D28 -1.38949 0.00084 0.00000 -0.00898 -0.00900 -1.39849 D29 0.69032 0.00040 0.00000 -0.00839 -0.00841 0.68191 D30 -0.26602 -0.00024 0.00000 -0.01839 -0.01838 -0.28440 D31 1.85515 -0.00020 0.00000 -0.02148 -0.02147 1.83368 D32 -2.34823 -0.00064 0.00000 -0.02089 -0.02087 -2.36910 D33 -0.01505 0.00012 0.00000 0.00582 0.00585 -0.00920 D34 -3.13260 -0.00011 0.00000 -0.00115 -0.00113 -3.13373 D35 3.09468 0.00034 0.00000 0.01032 0.01032 3.10500 D36 -0.02287 0.00011 0.00000 0.00335 0.00334 -0.01953 D37 0.03853 -0.00023 0.00000 -0.00560 -0.00558 0.03294 D38 -3.12175 -0.00010 0.00000 -0.00733 -0.00734 -3.12910 D39 -3.12723 -0.00000 0.00000 0.00140 0.00143 -3.12580 D40 -0.00432 0.00012 0.00000 -0.00032 -0.00033 -0.00465 D41 -0.01728 0.00002 0.00000 -0.00773 -0.00777 -0.02505 D42 3.09740 0.00023 0.00000 -0.00149 -0.00156 3.09584 D43 -3.14035 -0.00011 0.00000 -0.00601 -0.00601 3.13682 D44 -0.02567 0.00010 0.00000 0.00023 0.00020 -0.02547 Item Value Threshold Converged? Maximum Force 0.009971 0.000450 NO RMS Force 0.002121 0.000300 NO Maximum Displacement 0.109249 0.001800 NO RMS Displacement 0.028706 0.001200 NO Predicted change in Energy=-4.950436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228122 -0.453285 0.091065 2 7 0 0.007065 0.103255 1.326560 3 6 0 1.163535 0.046272 2.153891 4 6 0 2.485482 0.048369 1.675218 5 6 0 3.507935 -0.064212 2.624645 6 6 0 3.262563 -0.148562 3.987170 7 6 0 1.950943 -0.110388 4.446294 8 6 0 0.916166 -0.028601 3.529808 9 1 0 -0.112134 -0.041217 3.875215 10 1 0 1.732611 -0.162822 5.505932 11 1 0 4.088129 -0.227184 4.684026 12 1 0 4.532927 -0.059632 2.270780 13 6 0 2.859733 0.273646 0.234414 14 1 0 3.897342 0.603945 0.169073 15 1 0 2.733437 -0.628839 -0.363859 16 1 0 2.232289 1.042717 -0.222173 17 8 0 0.507086 -1.263065 -0.439768 18 6 0 -1.514632 0.013487 -0.569385 19 1 0 -1.281413 0.827817 -1.260397 20 1 0 -1.928454 -0.810642 -1.147367 21 1 0 -2.261778 0.373793 0.140441 22 1 0 -0.743623 0.665149 1.697271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375318 0.000000 3 C 2.538015 1.423076 0.000000 4 C 3.181956 2.503422 1.405943 0.000000 5 C 4.530842 3.737534 2.393748 1.399820 0.000000 6 C 5.239979 4.211950 2.793706 2.446990 1.387010 7 C 4.882000 3.681989 2.428923 2.826623 2.396823 8 C 3.648932 2.387080 1.399980 2.430675 2.745515 9 H 3.808287 2.555528 2.144282 3.405234 3.830060 10 H 5.766249 4.529398 3.406427 3.909704 3.385751 11 H 6.306857 5.294983 3.876804 3.420136 2.145748 12 H 5.251068 4.626176 3.373082 2.135039 1.084366 13 C 3.175504 3.059334 2.571609 1.505566 2.499504 14 H 4.259492 4.089587 3.424062 2.137870 2.574472 15 H 3.001434 3.290377 3.042931 2.162852 3.138440 16 H 2.896509 2.869283 2.789412 2.157065 3.310127 17 O 1.215755 2.288399 2.978650 3.179163 4.453423 18 C 1.519598 2.432741 3.819671 4.586979 5.952651 19 H 2.139414 2.979516 4.271528 4.838892 6.231142 20 H 2.133670 3.271355 4.603586 5.309211 6.658796 21 H 2.195962 2.574436 3.986730 4.999792 6.297040 22 H 2.023990 1.008308 2.056395 3.287555 4.412226 6 7 8 9 10 6 C 0.000000 7 C 1.390179 0.000000 8 C 2.393564 1.384702 0.000000 9 H 3.378260 2.141776 1.084835 0.000000 10 H 2.155828 1.083167 2.142350 2.465179 0.000000 11 H 1.083212 2.153537 3.381273 4.281468 2.495623 12 H 2.137224 3.376696 3.829761 4.914381 4.280026 13 C 3.797856 4.325889 3.837763 4.710261 5.408309 14 H 3.942978 4.753247 4.536746 5.497965 5.809996 15 H 4.409319 4.900883 4.338594 5.139292 5.972710 16 H 4.494350 4.816990 4.117920 4.843534 5.874877 17 O 5.332219 5.223695 4.177174 4.527188 6.169586 18 C 6.603791 6.097753 4.765914 4.660951 6.890947 19 H 7.009850 6.625306 5.339370 5.338253 7.473213 20 H 7.331336 6.843181 5.529866 5.396051 7.621644 21 H 6.751927 6.043329 4.663589 4.329173 6.710558 22 H 4.685647 3.926738 2.567953 2.375115 4.617701 11 12 13 14 15 11 H 0.000000 12 H 2.459608 0.000000 13 C 4.643149 2.656585 0.000000 14 H 4.594777 2.293791 1.090871 0.000000 15 H 5.241913 3.240908 1.090119 1.777202 0.000000 16 H 5.396997 3.566921 1.092532 1.765784 1.750807 17 O 6.336418 5.000272 2.889801 3.917940 2.316170 18 C 7.684217 6.681681 4.455204 5.493944 4.301269 19 H 8.079677 6.860272 4.437415 5.377081 4.364017 20 H 8.399098 7.348278 5.100170 6.137913 4.730768 21 H 7.831134 7.134018 5.123351 6.163485 5.119742 22 H 5.750025 5.356883 3.908631 4.886480 4.244126 16 17 18 19 20 16 H 0.000000 17 O 2.887959 0.000000 18 C 3.901191 2.394521 0.000000 19 H 3.670176 2.871228 1.093171 0.000000 20 H 4.647872 2.576284 1.088348 1.765216 0.000000 21 H 4.558024 3.268418 1.091742 1.769067 1.781135 22 H 3.561302 3.138347 2.481300 3.010562 3.416687 21 22 21 H 0.000000 22 H 2.193947 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3252466 0.7460469 0.6020141 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.6798383704 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.09D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.37D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.012952 0.026430 0.003809 Rot= 0.999998 -0.001705 0.000737 -0.000437 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.723750633 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001615524 -0.004643664 0.002077158 2 7 0.002973722 0.010600301 -0.003413143 3 6 -0.001247988 -0.010527849 0.001325993 4 6 0.000105315 0.004944259 0.000182030 5 6 0.000055753 -0.000058670 0.000040109 6 6 -0.000025774 0.000079144 -0.000037780 7 6 -0.000009656 -0.000094208 -0.000047389 8 6 0.000033785 -0.000085447 0.000027959 9 1 0.000010739 -0.000049605 -0.000008622 10 1 0.000007465 -0.000030834 0.000009238 11 1 -0.000007886 0.000011752 0.000011945 12 1 -0.000004854 0.000007507 -0.000003225 13 6 -0.000548689 -0.000286253 -0.000020997 14 1 0.000005749 -0.000013180 -0.000086667 15 1 -0.000235320 -0.000030030 -0.000033760 16 1 -0.000126124 -0.000025333 -0.000042327 17 8 0.000611098 0.000093139 0.000072302 18 6 0.000155143 0.000149785 -0.000044944 19 1 -0.000031618 -0.000097488 -0.000010634 20 1 0.000002861 -0.000016999 0.000033033 21 1 -0.000014425 -0.000049248 0.000026653 22 1 -0.000093773 0.000122923 -0.000056933 ------------------------------------------------------------------- Cartesian Forces: Max 0.010600301 RMS 0.002135468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004354386 RMS 0.000828117 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 5 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.01D-04 DEPred=-4.95D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.8643D+00 3.5864D-01 Trust test= 1.21D+00 RLast= 1.20D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00227 0.00772 0.01620 0.01959 Eigenvalues --- 0.02162 0.02190 0.02201 0.02228 0.02247 Eigenvalues --- 0.02344 0.02461 0.02865 0.04697 0.06338 Eigenvalues --- 0.06810 0.07169 0.07356 0.14762 0.15368 Eigenvalues --- 0.15612 0.15791 0.15982 0.16053 0.16079 Eigenvalues --- 0.16164 0.16296 0.16512 0.16628 0.17919 Eigenvalues --- 0.21990 0.22670 0.23914 0.25348 0.26209 Eigenvalues --- 0.27555 0.31236 0.31451 0.32919 0.33768 Eigenvalues --- 0.34499 0.34643 0.34774 0.35027 0.35326 Eigenvalues --- 0.35518 0.35621 0.35732 0.36318 0.39486 Eigenvalues --- 0.42731 0.44975 0.46577 0.46945 0.47212 Eigenvalues --- 0.48792 0.52319 0.58282 0.956531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.41448890D-05 EMin= 3.58282523D-04 Quartic linear search produced a step of 0.21920. Iteration 1 RMS(Cart)= 0.02612446 RMS(Int)= 0.00036902 Iteration 2 RMS(Cart)= 0.00047827 RMS(Int)= 0.00002087 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00002087 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59897 0.00006 -0.00083 0.00185 0.00102 2.59999 R2 2.29744 0.00028 -0.00006 0.00035 0.00029 2.29773 R3 2.87162 -0.00010 -0.00002 -0.00084 -0.00086 2.87077 R4 2.68922 -0.00060 -0.00008 0.00025 0.00017 2.68940 R5 1.90543 0.00012 -0.00020 0.00076 0.00056 1.90599 R6 2.65685 -0.00100 -0.00028 0.00000 -0.00028 2.65657 R7 2.64558 -0.00018 -0.00040 -0.00060 -0.00100 2.64458 R8 2.64528 -0.00007 -0.00024 -0.00020 -0.00044 2.64483 R9 2.84511 -0.00010 -0.00024 -0.00085 -0.00109 2.84402 R10 2.62107 0.00014 0.00011 0.00013 0.00024 2.62131 R11 2.04915 -0.00000 0.00001 -0.00001 -0.00000 2.04915 R12 2.62706 0.00027 -0.00004 0.00020 0.00016 2.62722 R13 2.04697 0.00000 0.00002 0.00003 0.00005 2.04703 R14 2.61671 0.00008 0.00030 0.00010 0.00040 2.61710 R15 2.04689 0.00001 -0.00001 0.00005 0.00004 2.04692 R16 2.05004 -0.00001 -0.00005 -0.00013 -0.00018 2.04986 R17 2.06145 0.00001 -0.00006 0.00014 0.00009 2.06154 R18 2.06003 0.00007 0.00027 -0.00047 -0.00020 2.05982 R19 2.06459 0.00007 0.00007 0.00066 0.00073 2.06531 R20 2.06579 -0.00007 -0.00014 0.00006 -0.00008 2.06572 R21 2.05668 -0.00001 -0.00008 -0.00034 -0.00042 2.05626 R22 2.06309 0.00001 -0.00018 0.00048 0.00030 2.06339 A1 2.16320 -0.00071 -0.00066 -0.00217 -0.00283 2.16037 A2 1.99425 0.00041 0.00047 0.00006 0.00052 1.99477 A3 2.12563 0.00030 0.00025 0.00202 0.00227 2.12790 A4 2.27186 -0.00250 -0.00401 -0.00708 -0.01119 2.26067 A5 2.01359 0.00125 0.00112 0.00298 0.00401 2.01760 A6 1.99719 0.00132 0.00303 0.00325 0.00619 2.00338 A7 2.17258 -0.00250 -0.00259 -0.00406 -0.00668 2.16589 A8 2.01521 0.00194 0.00216 0.00295 0.00507 2.02028 A9 2.09535 0.00057 0.00045 0.00111 0.00153 2.09689 A10 2.04400 0.00016 0.00033 0.00025 0.00058 2.04458 A11 2.16490 -0.00155 -0.00132 -0.00319 -0.00451 2.16039 A12 2.07093 0.00140 0.00121 0.00273 0.00393 2.07486 A13 2.14355 -0.00037 -0.00059 -0.00111 -0.00170 2.14186 A14 2.05867 0.00018 0.00045 0.00050 0.00095 2.05962 A15 2.08065 0.00019 0.00016 0.00060 0.00076 2.08141 A16 2.08251 0.00008 0.00039 0.00061 0.00100 2.08351 A17 2.09619 -0.00003 -0.00018 -0.00005 -0.00023 2.09595 A18 2.10436 -0.00005 -0.00018 -0.00056 -0.00074 2.10362 A19 2.08070 0.00002 0.00001 0.00048 0.00049 2.08119 A20 2.10823 -0.00002 -0.00011 -0.00049 -0.00059 2.10764 A21 2.09407 -0.00000 0.00009 0.00000 0.00010 2.09416 A22 2.11953 -0.00048 -0.00046 -0.00132 -0.00177 2.11775 A23 2.07263 0.00023 0.00015 0.00030 0.00045 2.07308 A24 2.09085 0.00024 0.00033 0.00096 0.00129 2.09214 A25 1.91672 0.00021 0.00049 0.00147 0.00196 1.91869 A26 1.95253 -0.00013 -0.00090 -0.00004 -0.00094 1.95160 A27 1.94176 -0.00008 -0.00012 -0.00114 -0.00125 1.94050 A28 1.90498 0.00005 -0.00033 0.00167 0.00134 1.90632 A29 1.88398 0.00001 0.00024 -0.00047 -0.00022 1.88376 A30 1.86176 -0.00007 0.00064 -0.00155 -0.00091 1.86085 A31 1.89962 0.00007 -0.00024 0.00391 0.00367 1.90330 A32 1.89665 -0.00005 0.00005 -0.00038 -0.00034 1.89632 A33 1.98033 -0.00003 0.00025 -0.00451 -0.00427 1.97606 A34 1.88547 -0.00002 -0.00022 0.00210 0.00188 1.88735 A35 1.88719 0.00004 0.00000 -0.00014 -0.00013 1.88706 A36 1.91238 -0.00001 0.00013 -0.00064 -0.00051 1.91187 D1 0.17350 -0.00146 -0.01058 0.03328 0.02270 0.19620 D2 -3.00585 0.00101 -0.00648 0.00378 -0.00270 -3.00855 D3 -2.98306 -0.00134 -0.00737 0.02718 0.01981 -2.96325 D4 0.12077 0.00113 -0.00327 -0.00232 -0.00559 0.11518 D5 1.68372 -0.00001 0.00293 -0.05725 -0.05432 1.62941 D6 -2.55012 -0.00002 0.00257 -0.05276 -0.05020 -2.60032 D7 -0.41820 -0.00009 0.00294 -0.05689 -0.05395 -0.47215 D8 -1.47248 0.00010 0.00605 -0.06324 -0.05719 -1.52967 D9 0.57686 0.00009 0.00568 -0.05876 -0.05308 0.52378 D10 2.70878 0.00002 0.00605 -0.06288 -0.05683 2.65195 D11 0.62832 0.00435 0.00000 0.00000 -0.00000 0.62832 D12 -2.50240 0.00290 0.00636 -0.00003 0.00631 -2.49608 D13 -2.47579 0.00190 -0.00402 0.02928 0.02526 -2.45053 D14 0.67668 0.00045 0.00234 0.02925 0.03158 0.70825 D15 -3.09997 -0.00094 0.00224 0.00014 0.00233 -3.09764 D16 0.13092 -0.00121 -0.00050 0.00273 0.00219 0.13311 D17 0.03028 0.00058 -0.00441 0.00018 -0.00423 0.02605 D18 -3.02201 0.00031 -0.00715 0.00277 -0.00437 -3.02639 D19 3.12391 0.00073 -0.00139 -0.00141 -0.00287 3.12104 D20 0.00281 0.00086 -0.00274 0.00186 -0.00094 0.00187 D21 -0.00733 -0.00064 0.00463 -0.00140 0.00324 -0.00409 D22 -3.12843 -0.00051 0.00328 0.00187 0.00517 -3.12326 D23 -0.02244 -0.00022 0.00155 0.00039 0.00193 -0.02051 D24 -3.13697 -0.00015 0.00059 0.00082 0.00140 -3.13556 D25 3.03484 -0.00012 0.00399 -0.00236 0.00162 3.03646 D26 -0.07969 -0.00005 0.00303 -0.00193 0.00110 -0.07859 D27 2.76661 0.00014 -0.00130 0.00782 0.00652 2.77313 D28 -1.39849 0.00027 -0.00197 0.01093 0.00895 -1.38954 D29 0.68191 0.00003 -0.00184 0.00817 0.00632 0.68823 D30 -0.28440 -0.00007 -0.00403 0.01057 0.00655 -0.27785 D31 1.83368 0.00005 -0.00471 0.01368 0.00898 1.84266 D32 -2.36910 -0.00018 -0.00458 0.01091 0.00634 -2.36275 D33 -0.00920 -0.00010 0.00128 0.00027 0.00156 -0.00764 D34 -3.13373 0.00003 -0.00025 -0.00001 -0.00025 -3.13398 D35 3.10500 -0.00017 0.00226 -0.00016 0.00210 3.10710 D36 -0.01953 -0.00004 0.00073 -0.00045 0.00028 -0.01925 D37 0.03294 0.00007 -0.00122 -0.00146 -0.00268 0.03027 D38 -3.12910 0.00017 -0.00161 -0.00150 -0.00312 -3.13221 D39 -3.12580 -0.00007 0.00031 -0.00117 -0.00085 -3.12664 D40 -0.00465 0.00004 -0.00007 -0.00121 -0.00129 -0.00594 D41 -0.02505 0.00030 -0.00170 0.00206 0.00034 -0.02471 D42 3.09584 0.00017 -0.00034 -0.00125 -0.00162 3.09422 D43 3.13682 0.00020 -0.00132 0.00211 0.00079 3.13761 D44 -0.02547 0.00007 0.00004 -0.00121 -0.00117 -0.02665 Item Value Threshold Converged? Maximum Force 0.002524 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.097507 0.001800 NO RMS Displacement 0.026216 0.001200 NO Predicted change in Energy=-3.356104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222524 -0.461699 0.104681 2 7 0 -0.000061 0.105544 1.338265 3 6 0 1.156828 0.050257 2.165281 4 6 0 2.475167 0.049265 1.677181 5 6 0 3.504586 -0.063624 2.618665 6 6 0 3.267203 -0.147592 3.982757 7 6 0 1.958621 -0.110624 4.450818 8 6 0 0.917076 -0.027076 3.541871 9 1 0 -0.109081 -0.042048 3.893207 10 1 0 1.748045 -0.165787 5.511905 11 1 0 4.097004 -0.226761 4.674545 12 1 0 4.527187 -0.060113 2.257939 13 6 0 2.832730 0.272081 0.232366 14 1 0 3.871640 0.595023 0.151879 15 1 0 2.689785 -0.629069 -0.363974 16 1 0 2.204143 1.046053 -0.215200 17 8 0 0.510494 -1.289723 -0.400783 18 6 0 -1.490504 0.015016 -0.582901 19 1 0 -1.246670 0.855115 -1.238424 20 1 0 -1.877547 -0.794105 -1.198965 21 1 0 -2.262271 0.342856 0.116487 22 1 0 -0.744762 0.687012 1.691255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375858 0.000000 3 C 2.531952 1.423167 0.000000 4 C 3.164076 2.498957 1.405796 0.000000 5 C 4.513306 3.735050 2.393846 1.399586 0.000000 6 C 5.226503 4.210989 2.792141 2.445763 1.387137 7 C 4.875403 3.683904 2.427433 2.825853 2.397708 8 C 3.647172 2.390524 1.399450 2.431161 2.747518 9 H 3.813385 2.561522 2.144009 3.405503 3.831908 10 H 5.762706 4.533075 3.405306 3.908972 3.386254 11 H 6.292629 5.294066 3.875279 3.419172 2.145744 12 H 5.230444 4.622685 3.373438 2.135422 1.084364 13 C 3.144728 3.045563 2.567881 1.504988 2.501702 14 H 4.228601 4.078868 3.423560 2.138816 2.579452 15 H 2.954521 3.266887 3.034563 2.161599 3.143209 16 H 2.874778 2.855928 2.784810 2.155955 3.309581 17 O 1.215908 2.287297 2.966139 3.157652 4.425492 18 C 1.519144 2.433206 3.816033 4.564612 5.933560 19 H 2.141682 2.958921 4.243796 4.796062 6.188348 20 H 2.132859 3.282051 4.608528 5.284847 6.638920 21 H 2.192718 2.581986 3.996674 4.996526 6.299425 22 H 2.027187 1.008606 2.060631 3.282508 4.413672 6 7 8 9 10 6 C 0.000000 7 C 1.390264 0.000000 8 C 2.394160 1.384912 0.000000 9 H 3.379120 2.142668 1.084740 0.000000 10 H 2.155566 1.083186 2.142612 2.466660 0.000000 11 H 1.083240 2.153190 3.381533 4.282028 2.494494 12 H 2.137805 3.377691 3.831771 4.916239 4.280548 13 C 3.798727 4.325028 3.835629 4.706876 5.407569 14 H 3.948727 4.757988 4.539658 5.499957 5.815355 15 H 4.411270 4.897510 4.331341 5.128531 5.968874 16 H 4.491962 4.813512 4.113846 4.838799 5.871653 17 O 5.302767 5.198594 4.159821 4.514301 6.144481 18 C 6.596018 6.103324 4.776186 4.684775 6.904169 19 H 6.974324 6.601061 5.320834 5.332226 7.455032 20 H 7.330531 6.863190 5.556418 5.442727 7.653462 21 H 6.764885 6.066959 4.688107 4.364400 6.741801 22 H 4.695041 3.944577 2.587741 2.405038 4.640982 11 12 13 14 15 11 H 0.000000 12 H 2.460246 0.000000 13 C 4.645448 2.661670 0.000000 14 H 4.602241 2.300963 1.090919 0.000000 15 H 5.246788 3.251797 1.090012 1.778001 0.000000 16 H 5.395608 3.568830 1.092917 1.765990 1.750433 17 O 6.304911 4.971375 2.869302 3.892943 2.277527 18 C 7.675900 6.654969 4.406937 5.443243 4.235280 19 H 8.042917 6.811726 4.375460 5.310149 4.296876 20 H 8.397337 7.315022 5.037079 6.066927 4.645963 21 H 7.844790 7.130563 5.096809 6.139193 5.069353 22 H 5.760008 5.354696 3.885739 4.867165 4.213330 16 17 18 19 20 16 H 0.000000 17 O 2.891148 0.000000 18 C 3.853396 2.395726 0.000000 19 H 3.604380 2.896480 1.093130 0.000000 20 H 4.584121 2.566217 1.088125 1.766208 0.000000 21 H 4.533581 3.259003 1.091900 1.769078 1.780760 22 H 3.529804 3.140027 2.485859 2.977111 3.439518 21 22 21 H 0.000000 22 H 2.213859 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3351774 0.7482567 0.6056046 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.3528926084 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.11D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.48D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.002758 -0.012513 0.010954 Rot= 0.999999 0.001511 -0.000306 0.000193 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.723775314 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002168092 -0.004801744 0.002599526 2 7 0.003328591 0.010400163 -0.003904147 3 6 -0.001441807 -0.010800712 0.001183383 4 6 0.000074177 0.005189562 0.000263314 5 6 -0.000017964 -0.000005719 -0.000004482 6 6 0.000012499 -0.000020820 0.000018570 7 6 -0.000010680 0.000013038 -0.000000082 8 6 0.000025350 -0.000057595 0.000004033 9 1 0.000000065 0.000016948 0.000010157 10 1 0.000001467 0.000001509 0.000001724 11 1 -0.000001769 0.000000690 0.000002228 12 1 -0.000003471 0.000000115 0.000003635 13 6 0.000057680 0.000024192 -0.000048870 14 1 -0.000005546 -0.000004461 0.000002287 15 1 0.000084126 -0.000004631 0.000009322 16 1 0.000024352 -0.000037496 0.000003703 17 8 0.000008725 0.000128477 -0.000126551 18 6 -0.000011185 -0.000057454 0.000049885 19 1 0.000027350 -0.000004383 -0.000016004 20 1 -0.000028356 -0.000011368 0.000014840 21 1 -0.000002918 0.000052309 -0.000007094 22 1 0.000047408 -0.000020618 -0.000059376 ------------------------------------------------------------------- Cartesian Forces: Max 0.010800712 RMS 0.002188857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005148610 RMS 0.000764173 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 5 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.47D-05 DEPred=-3.36D-05 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.8643D+00 4.3622D-01 Trust test= 7.35D-01 RLast= 1.45D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00036 0.00226 0.00821 0.01622 0.01959 Eigenvalues --- 0.02161 0.02189 0.02201 0.02228 0.02247 Eigenvalues --- 0.02344 0.02447 0.02944 0.04688 0.06356 Eigenvalues --- 0.06809 0.07173 0.07353 0.14771 0.15364 Eigenvalues --- 0.15616 0.15787 0.15981 0.16054 0.16081 Eigenvalues --- 0.16163 0.16297 0.16520 0.16634 0.17962 Eigenvalues --- 0.21992 0.22729 0.23906 0.25372 0.26192 Eigenvalues --- 0.27581 0.31374 0.31659 0.32938 0.33767 Eigenvalues --- 0.34509 0.34646 0.34775 0.35027 0.35343 Eigenvalues --- 0.35518 0.35621 0.35751 0.36320 0.39659 Eigenvalues --- 0.42798 0.45288 0.46578 0.46942 0.47211 Eigenvalues --- 0.48842 0.52314 0.60854 0.956581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.43608841D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.50244 1.50244 Iteration 1 RMS(Cart)= 0.02961579 RMS(Int)= 0.00114127 Iteration 2 RMS(Cart)= 0.00120016 RMS(Int)= 0.00002115 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00002112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002112 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59999 0.00003 -0.00153 0.00100 -0.00053 2.59946 R2 2.29773 -0.00003 -0.00044 0.00048 0.00004 2.29777 R3 2.87077 -0.00001 0.00129 -0.00120 0.00009 2.87086 R4 2.68940 0.00009 -0.00026 0.00031 0.00005 2.68945 R5 1.90599 -0.00007 -0.00085 0.00040 -0.00045 1.90554 R6 2.65657 0.00017 0.00042 -0.00033 0.00008 2.65665 R7 2.64458 0.00004 0.00151 -0.00128 0.00022 2.64480 R8 2.64483 0.00003 0.00067 -0.00061 0.00006 2.64489 R9 2.84402 0.00007 0.00164 -0.00115 0.00049 2.84451 R10 2.62131 -0.00000 -0.00036 0.00032 -0.00004 2.62127 R11 2.04915 -0.00000 0.00000 -0.00000 0.00000 2.04915 R12 2.62722 -0.00005 -0.00024 0.00016 -0.00008 2.62714 R13 2.04703 0.00000 -0.00008 0.00007 -0.00001 2.04701 R14 2.61710 -0.00003 -0.00060 0.00050 -0.00009 2.61701 R15 2.04692 0.00000 -0.00005 0.00004 -0.00001 2.04691 R16 2.04986 0.00000 0.00027 -0.00021 0.00006 2.04992 R17 2.06154 -0.00001 -0.00013 0.00019 0.00006 2.06159 R18 2.05982 -0.00001 0.00031 -0.00038 -0.00008 2.05975 R19 2.06531 -0.00004 -0.00109 0.00064 -0.00045 2.06487 R20 2.06572 0.00001 0.00012 -0.00040 -0.00029 2.06543 R21 2.05626 0.00001 0.00063 0.00013 0.00076 2.05702 R22 2.06339 0.00001 -0.00045 -0.00002 -0.00047 2.06292 A1 2.16037 0.00016 0.00426 -0.00309 0.00117 2.16154 A2 1.99477 -0.00012 -0.00079 0.00265 0.00187 1.99664 A3 2.12790 -0.00005 -0.00341 0.00039 -0.00302 2.12488 A4 2.26067 0.00044 0.01681 -0.01512 0.00180 2.26247 A5 2.01760 -0.00009 -0.00603 0.00525 -0.00066 2.01694 A6 2.00338 -0.00021 -0.00930 0.00850 -0.00069 2.00270 A7 2.16589 0.00039 0.01004 -0.00858 0.00146 2.16736 A8 2.02028 -0.00029 -0.00762 0.00650 -0.00111 2.01917 A9 2.09689 -0.00007 -0.00230 0.00194 -0.00036 2.09653 A10 2.04458 -0.00007 -0.00087 0.00070 -0.00017 2.04441 A11 2.16039 0.00031 0.00678 -0.00555 0.00123 2.16162 A12 2.07486 -0.00024 -0.00590 0.00491 -0.00099 2.07387 A13 2.14186 0.00008 0.00255 -0.00211 0.00045 2.14230 A14 2.05962 -0.00003 -0.00142 0.00121 -0.00021 2.05940 A15 2.08141 -0.00005 -0.00114 0.00092 -0.00023 2.08118 A16 2.08351 -0.00002 -0.00150 0.00126 -0.00024 2.08327 A17 2.09595 0.00001 0.00035 -0.00030 0.00005 2.09600 A18 2.10362 0.00001 0.00111 -0.00092 0.00019 2.10381 A19 2.08119 -0.00000 -0.00073 0.00060 -0.00013 2.08106 A20 2.10764 0.00000 0.00089 -0.00071 0.00018 2.10782 A21 2.09416 -0.00000 -0.00014 0.00010 -0.00004 2.09412 A22 2.11775 0.00007 0.00267 -0.00222 0.00044 2.11820 A23 2.07308 -0.00003 -0.00068 0.00078 0.00010 2.07318 A24 2.09214 -0.00004 -0.00193 0.00140 -0.00053 2.09160 A25 1.91869 -0.00002 -0.00295 0.00232 -0.00063 1.91805 A26 1.95160 0.00002 0.00141 -0.00128 0.00012 1.95172 A27 1.94050 0.00003 0.00188 -0.00130 0.00058 1.94108 A28 1.90632 -0.00004 -0.00202 0.00164 -0.00038 1.90594 A29 1.88376 -0.00000 0.00034 0.00000 0.00034 1.88410 A30 1.86085 0.00001 0.00137 -0.00140 -0.00002 1.86083 A31 1.90330 -0.00005 -0.00552 0.00069 -0.00483 1.89846 A32 1.89632 0.00002 0.00051 -0.00059 -0.00008 1.89623 A33 1.97606 0.00003 0.00641 -0.00004 0.00637 1.98244 A34 1.88735 0.00001 -0.00283 -0.00087 -0.00370 1.88365 A35 1.88706 -0.00001 0.00020 0.00127 0.00146 1.88852 A36 1.91187 -0.00001 0.00077 -0.00050 0.00027 1.91214 D1 0.19620 -0.00152 -0.03411 0.02029 -0.01380 0.18241 D2 -3.00855 0.00136 0.00406 -0.00777 -0.00372 -3.01228 D3 -2.96325 -0.00148 -0.02976 0.01699 -0.01276 -2.97601 D4 0.11518 0.00140 0.00840 -0.01107 -0.00269 0.11249 D5 1.62941 0.00001 0.08161 0.01414 0.09575 1.72515 D6 -2.60032 0.00001 0.07542 0.01316 0.08858 -2.51174 D7 -0.47215 0.00003 0.08105 0.01208 0.09313 -0.37902 D8 -1.52967 0.00004 0.08593 0.01087 0.09680 -1.43287 D9 0.52378 0.00004 0.07974 0.00989 0.08963 0.61342 D10 2.65195 0.00006 0.08538 0.00881 0.09419 2.74614 D11 0.62832 0.00515 0.00000 0.00000 0.00000 0.62832 D12 -2.49608 0.00341 -0.00949 0.00980 0.00032 -2.49576 D13 -2.45053 0.00228 -0.03796 0.02797 -0.01000 -2.46053 D14 0.70825 0.00054 -0.04745 0.03777 -0.00968 0.69857 D15 -3.09764 -0.00103 -0.00350 0.00425 0.00078 -3.09686 D16 0.13311 -0.00107 -0.00329 0.00322 -0.00004 0.13307 D17 0.02605 0.00079 0.00636 -0.00592 0.00044 0.02649 D18 -3.02639 0.00074 0.00657 -0.00695 -0.00038 -3.02677 D19 3.12104 0.00087 0.00431 -0.00513 -0.00078 3.12026 D20 0.00187 0.00097 0.00141 -0.00266 -0.00122 0.00065 D21 -0.00409 -0.00081 -0.00486 0.00437 -0.00050 -0.00458 D22 -3.12326 -0.00070 -0.00776 0.00684 -0.00093 -3.12419 D23 -0.02051 -0.00031 -0.00290 0.00286 -0.00003 -0.02054 D24 -3.13556 -0.00021 -0.00211 0.00191 -0.00020 -3.13576 D25 3.03646 -0.00024 -0.00244 0.00329 0.00087 3.03733 D26 -0.07859 -0.00013 -0.00165 0.00234 0.00070 -0.07789 D27 2.77313 0.00002 -0.00979 0.00035 -0.00944 2.76369 D28 -1.38954 -0.00003 -0.01345 0.00317 -0.01027 -1.39981 D29 0.68823 0.00001 -0.00949 -0.00033 -0.00982 0.67841 D30 -0.27785 -0.00004 -0.00983 -0.00048 -0.01032 -0.28817 D31 1.84266 -0.00009 -0.01349 0.00234 -0.01115 1.83151 D32 -2.36275 -0.00004 -0.00953 -0.00116 -0.01070 -2.37346 D33 -0.00764 -0.00017 -0.00235 0.00200 -0.00035 -0.00799 D34 -3.13398 0.00006 0.00038 -0.00052 -0.00014 -3.13412 D35 3.10710 -0.00028 -0.00315 0.00296 -0.00018 3.10691 D36 -0.01925 -0.00006 -0.00042 0.00044 0.00003 -0.01922 D37 0.03027 0.00018 0.00403 -0.00372 0.00030 0.03057 D38 -3.13221 0.00027 0.00469 -0.00416 0.00054 -3.13168 D39 -3.12664 -0.00005 0.00127 -0.00118 0.00009 -3.12655 D40 -0.00594 0.00005 0.00194 -0.00162 0.00032 -0.00562 D41 -0.02471 0.00031 -0.00051 0.00062 0.00011 -0.02460 D42 3.09422 0.00020 0.00243 -0.00189 0.00056 3.09478 D43 3.13761 0.00021 -0.00118 0.00106 -0.00012 3.13748 D44 -0.02665 0.00010 0.00176 -0.00145 0.00032 -0.02632 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.138575 0.001800 NO RMS Displacement 0.029630 0.001200 NO Predicted change in Energy=-1.277437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221416 -0.452862 0.099900 2 7 0 0.002154 0.108926 1.335464 3 6 0 1.158574 0.051318 2.163025 4 6 0 2.477976 0.052805 1.677677 5 6 0 3.505310 -0.063929 2.621015 6 6 0 3.265469 -0.153897 3.984274 7 6 0 1.955979 -0.118858 4.449810 8 6 0 0.916439 -0.031572 3.538995 9 1 0 -0.110312 -0.047509 3.888645 10 1 0 1.743073 -0.178162 5.510202 11 1 0 4.093987 -0.235994 4.677247 12 1 0 4.528644 -0.058756 2.262393 13 6 0 2.840295 0.280855 0.234594 14 1 0 3.876578 0.613625 0.160098 15 1 0 2.709486 -0.620961 -0.363447 16 1 0 2.206761 1.048942 -0.215545 17 8 0 0.517459 -1.268649 -0.416861 18 6 0 -1.498329 0.012203 -0.579182 19 1 0 -1.248016 0.792552 -1.302369 20 1 0 -1.927040 -0.825943 -1.125635 21 1 0 -2.239917 0.414445 0.113601 22 1 0 -0.746062 0.681420 1.694954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375576 0.000000 3 C 2.532796 1.423195 0.000000 4 C 3.167301 2.499991 1.405840 0.000000 5 C 4.516168 3.735589 2.393785 1.399618 0.000000 6 C 5.228395 4.211234 2.792502 2.446071 1.387117 7 C 4.875892 3.683540 2.427797 2.826070 2.397485 8 C 3.646858 2.389812 1.399569 2.431054 2.746997 9 H 3.811987 2.560440 2.144203 3.405537 3.831433 10 H 5.762468 4.532290 3.405568 3.909179 3.386138 11 H 6.294589 5.294297 3.875631 3.419404 2.145749 12 H 5.234001 4.623465 3.373331 2.135317 1.084365 13 C 3.151278 3.049020 2.568992 1.505247 2.501225 14 H 4.234923 4.080119 3.422784 2.138610 2.579347 15 H 2.972059 3.278518 3.039794 2.161884 3.138572 16 H 2.872449 2.854742 2.784159 2.156417 3.312217 17 O 1.215930 2.287771 2.968021 3.158631 4.428012 18 C 1.519192 2.434476 3.818424 4.572315 5.939988 19 H 2.138065 2.998072 4.283697 4.828138 6.222589 20 H 2.133138 3.263859 4.594114 5.294801 6.642927 21 H 2.196988 2.571609 3.985190 4.983536 6.286780 22 H 2.026338 1.008370 2.060038 3.284795 4.414442 6 7 8 9 10 6 C 0.000000 7 C 1.390221 0.000000 8 C 2.393988 1.384864 0.000000 9 H 3.378811 2.142325 1.084770 0.000000 10 H 2.155628 1.083179 2.142538 2.466080 0.000000 11 H 1.083233 2.153260 3.381453 4.281770 2.494786 12 H 2.137648 3.377426 3.831250 4.915764 4.280412 13 C 3.798669 4.325486 3.836391 4.708078 5.408015 14 H 3.948021 4.756770 4.538243 5.498587 5.813982 15 H 4.407941 4.897685 4.334911 5.134238 5.969068 16 H 4.495127 4.815827 4.114488 4.838948 5.874093 17 O 5.306997 5.203445 4.163933 4.519144 6.149907 18 C 6.598977 6.102473 4.774139 4.678850 6.900980 19 H 7.015405 6.647091 5.366829 5.380214 7.503334 20 H 7.316076 6.831061 5.520432 5.389756 7.610761 21 H 6.753843 6.057447 4.679192 4.358851 6.733401 22 H 4.693732 3.940901 2.583167 2.397456 4.635816 11 12 13 14 15 11 H 0.000000 12 H 2.460053 0.000000 13 C 4.645002 2.660419 0.000000 14 H 4.601495 2.301506 1.090948 0.000000 15 H 5.241531 3.243524 1.089971 1.777753 0.000000 16 H 5.399269 3.571878 1.092680 1.766040 1.750195 17 O 6.309348 4.973112 2.867215 3.893522 2.286336 18 C 7.678910 6.663632 4.422450 5.458743 4.260651 19 H 8.083979 6.841203 4.397542 5.332194 4.305975 20 H 8.382974 7.330973 5.079637 6.116163 4.703225 21 H 7.833791 7.117208 5.083408 6.119914 5.078999 22 H 5.758628 5.356526 3.892950 4.871261 4.227768 16 17 18 19 20 16 H 0.000000 17 O 2.874977 0.000000 18 C 3.864551 2.393811 0.000000 19 H 3.630758 2.854746 1.092979 0.000000 20 H 4.629446 2.583394 1.088527 1.764039 0.000000 21 H 4.503762 3.273731 1.091650 1.769690 1.781055 22 H 3.536134 3.139907 2.487057 3.041094 3.409190 21 22 21 H 0.000000 22 H 2.191702 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3334035 0.7480428 0.6045938 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.2290314616 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.11D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.38D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.002880 0.011359 -0.003539 Rot= 0.999998 -0.001665 0.000256 -0.000591 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.723788146 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001993902 -0.004638988 0.002401985 2 7 0.003316449 0.010354010 -0.003846477 3 6 -0.001357398 -0.010824619 0.001145043 4 6 0.000048081 0.005113901 0.000183939 5 6 0.000019653 -0.000007497 0.000034763 6 6 0.000021779 -0.000006191 -0.000023829 7 6 -0.000030855 0.000014906 -0.000014109 8 6 0.000004524 -0.000025039 0.000043360 9 1 -0.000002959 -0.000002507 -0.000013111 10 1 0.000002896 -0.000004530 0.000003302 11 1 -0.000003259 0.000004212 0.000005024 12 1 -0.000003789 0.000005886 -0.000004294 13 6 0.000006448 0.000038033 0.000040108 14 1 0.000002907 0.000002795 -0.000001329 15 1 0.000004331 -0.000008892 0.000004309 16 1 0.000006305 -0.000001032 -0.000012700 17 8 -0.000043435 -0.000035155 0.000052417 18 6 0.000056661 0.000049946 -0.000064983 19 1 -0.000023863 -0.000006418 0.000000079 20 1 -0.000026523 -0.000018518 0.000017851 21 1 0.000011526 -0.000021350 0.000036408 22 1 -0.000015578 0.000017048 0.000012243 ------------------------------------------------------------------- Cartesian Forces: Max 0.010824619 RMS 0.002170079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005145689 RMS 0.000758954 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 5 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.28D-05 DEPred=-1.28D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 1.8643D+00 6.9249D-01 Trust test= 1.00D+00 RLast= 2.31D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00032 0.00223 0.00863 0.01619 0.01964 Eigenvalues --- 0.02162 0.02189 0.02201 0.02228 0.02247 Eigenvalues --- 0.02342 0.02497 0.02933 0.04854 0.06370 Eigenvalues --- 0.06813 0.07172 0.07358 0.14804 0.15358 Eigenvalues --- 0.15616 0.15781 0.15982 0.16054 0.16080 Eigenvalues --- 0.16165 0.16297 0.16521 0.16639 0.18019 Eigenvalues --- 0.21992 0.22732 0.23902 0.25412 0.26195 Eigenvalues --- 0.27579 0.31410 0.31742 0.32950 0.33774 Eigenvalues --- 0.34510 0.34644 0.34776 0.35026 0.35365 Eigenvalues --- 0.35519 0.35621 0.35766 0.36320 0.39695 Eigenvalues --- 0.42817 0.45373 0.46579 0.46971 0.47218 Eigenvalues --- 0.48917 0.52304 0.61864 0.956651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.26255594D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18004 -0.05035 -0.12968 Iteration 1 RMS(Cart)= 0.00367529 RMS(Int)= 0.00001737 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59946 0.00004 0.00004 0.00006 0.00010 2.59956 R2 2.29777 -0.00003 0.00005 -0.00007 -0.00003 2.29775 R3 2.87086 -0.00001 -0.00009 0.00011 0.00001 2.87087 R4 2.68945 -0.00000 0.00003 -0.00003 -0.00000 2.68945 R5 1.90554 0.00003 -0.00001 0.00004 0.00003 1.90557 R6 2.65665 0.00000 -0.00002 -0.00005 -0.00007 2.65659 R7 2.64480 0.00001 -0.00009 0.00013 0.00004 2.64484 R8 2.64489 0.00003 -0.00005 0.00011 0.00006 2.64496 R9 2.84451 -0.00002 -0.00005 -0.00001 -0.00006 2.84444 R10 2.62127 -0.00000 0.00002 -0.00008 -0.00005 2.62122 R11 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04916 R12 2.62714 0.00002 0.00001 0.00006 0.00007 2.62720 R13 2.04701 0.00000 0.00000 -0.00000 0.00000 2.04702 R14 2.61701 -0.00002 0.00004 -0.00008 -0.00005 2.61697 R15 2.04691 0.00000 0.00000 0.00001 0.00001 2.04692 R16 2.04992 -0.00000 -0.00001 -0.00000 -0.00001 2.04990 R17 2.06159 0.00000 0.00002 -0.00002 0.00000 2.06160 R18 2.05975 0.00000 -0.00004 0.00010 0.00006 2.05980 R19 2.06487 0.00000 0.00001 -0.00002 -0.00000 2.06486 R20 2.06543 -0.00001 -0.00006 -0.00005 -0.00012 2.06531 R21 2.05702 0.00002 0.00008 0.00005 0.00013 2.05715 R22 2.06292 0.00001 -0.00005 0.00004 -0.00001 2.06291 A1 2.16154 0.00000 -0.00016 -0.00004 -0.00020 2.16134 A2 1.99664 -0.00004 0.00040 -0.00021 0.00020 1.99684 A3 2.12488 0.00003 -0.00025 0.00024 -0.00001 2.12487 A4 2.26247 0.00009 -0.00113 0.00080 -0.00033 2.26214 A5 2.01694 0.00009 0.00040 -0.00026 0.00013 2.01707 A6 2.00270 -0.00007 0.00068 -0.00056 0.00012 2.00282 A7 2.16736 0.00004 -0.00060 0.00046 -0.00015 2.16721 A8 2.01917 -0.00005 0.00046 -0.00038 0.00007 2.01924 A9 2.09653 0.00003 0.00013 -0.00007 0.00006 2.09659 A10 2.04441 -0.00004 0.00004 -0.00004 0.00000 2.04441 A11 2.16162 0.00008 -0.00036 0.00035 -0.00002 2.16160 A12 2.07387 -0.00004 0.00033 -0.00035 -0.00002 2.07385 A13 2.14230 0.00000 -0.00014 0.00010 -0.00004 2.14226 A14 2.05940 -0.00000 0.00008 -0.00010 -0.00002 2.05938 A15 2.08118 -0.00000 0.00006 0.00000 0.00006 2.08124 A16 2.08327 -0.00000 0.00009 -0.00006 0.00003 2.08330 A17 2.09600 0.00000 -0.00002 0.00005 0.00003 2.09603 A18 2.10381 -0.00001 -0.00006 0.00001 -0.00005 2.10376 A19 2.08106 0.00000 0.00004 -0.00002 0.00001 2.08107 A20 2.10782 -0.00000 -0.00004 -0.00001 -0.00005 2.10777 A21 2.09412 -0.00000 0.00000 0.00003 0.00003 2.09415 A22 2.11820 -0.00001 -0.00015 0.00009 -0.00006 2.11814 A23 2.07318 -0.00001 0.00008 -0.00014 -0.00006 2.07312 A24 2.09160 0.00002 0.00007 0.00005 0.00012 2.09172 A25 1.91805 -0.00000 0.00014 -0.00014 -0.00000 1.91805 A26 1.95172 -0.00001 -0.00010 0.00000 -0.00010 1.95162 A27 1.94108 0.00002 -0.00006 0.00020 0.00014 1.94122 A28 1.90594 0.00000 0.00011 -0.00014 -0.00003 1.90591 A29 1.88410 -0.00001 0.00003 -0.00004 -0.00001 1.88409 A30 1.86083 -0.00000 -0.00012 0.00013 0.00000 1.86083 A31 1.89846 0.00005 -0.00039 0.00059 0.00019 1.89866 A32 1.89623 0.00001 -0.00006 0.00009 0.00003 1.89626 A33 1.98244 -0.00007 0.00059 -0.00076 -0.00017 1.98227 A34 1.88365 0.00000 -0.00042 0.00030 -0.00012 1.88353 A35 1.88852 0.00001 0.00025 0.00012 0.00037 1.88889 A36 1.91214 -0.00000 -0.00002 -0.00029 -0.00030 1.91184 D1 0.18241 -0.00137 0.00046 0.00132 0.00178 0.18419 D2 -3.01228 0.00146 -0.00102 0.00084 -0.00019 -3.01246 D3 -2.97601 -0.00142 0.00027 0.00032 0.00059 -2.97542 D4 0.11249 0.00142 -0.00121 -0.00017 -0.00138 0.11111 D5 1.72515 0.00002 0.01019 0.00025 0.01044 1.73560 D6 -2.51174 0.00005 0.00944 0.00099 0.01042 -2.50132 D7 -0.37902 0.00001 0.00977 0.00017 0.00994 -0.36907 D8 -1.43287 -0.00002 0.01001 -0.00074 0.00927 -1.42360 D9 0.61342 0.00001 0.00925 0.00000 0.00925 0.62267 D10 2.74614 -0.00003 0.00959 -0.00081 0.00877 2.75492 D11 0.62832 0.00515 -0.00000 0.00000 0.00000 0.62832 D12 -2.49576 0.00341 0.00088 -0.00015 0.00073 -2.49503 D13 -2.46053 0.00232 0.00148 0.00048 0.00196 -2.45857 D14 0.69857 0.00059 0.00235 0.00033 0.00269 0.70126 D15 -3.09686 -0.00102 0.00044 0.00001 0.00045 -3.09641 D16 0.13307 -0.00105 0.00028 0.00064 0.00091 0.13398 D17 0.02649 0.00079 -0.00047 0.00016 -0.00031 0.02618 D18 -3.02677 0.00076 -0.00064 0.00079 0.00016 -3.02661 D19 3.12026 0.00085 -0.00051 0.00021 -0.00031 3.11995 D20 0.00065 0.00097 -0.00034 0.00001 -0.00033 0.00032 D21 -0.00458 -0.00081 0.00033 0.00006 0.00039 -0.00420 D22 -3.12419 -0.00069 0.00050 -0.00014 0.00037 -3.12382 D23 -0.02054 -0.00032 0.00025 -0.00009 0.00015 -0.02039 D24 -3.13576 -0.00019 0.00015 0.00013 0.00027 -3.13549 D25 3.03733 -0.00028 0.00037 -0.00066 -0.00029 3.03704 D26 -0.07789 -0.00016 0.00027 -0.00043 -0.00017 -0.07805 D27 2.76369 0.00002 -0.00085 -0.00122 -0.00207 2.76162 D28 -1.39981 0.00001 -0.00069 -0.00149 -0.00218 -1.40199 D29 0.67841 0.00001 -0.00095 -0.00120 -0.00215 0.67626 D30 -0.28817 -0.00002 -0.00101 -0.00059 -0.00160 -0.28977 D31 1.83151 -0.00003 -0.00084 -0.00087 -0.00171 1.82980 D32 -2.37346 -0.00002 -0.00110 -0.00057 -0.00168 -2.37513 D33 -0.00799 -0.00016 0.00014 -0.00019 -0.00005 -0.00805 D34 -3.13412 0.00006 -0.00006 0.00008 0.00002 -3.13411 D35 3.10691 -0.00029 0.00024 -0.00042 -0.00018 3.10673 D36 -0.01922 -0.00007 0.00004 -0.00015 -0.00011 -0.01933 D37 0.03057 0.00017 -0.00029 0.00041 0.00012 0.03069 D38 -3.13168 0.00026 -0.00031 0.00020 -0.00011 -3.13179 D39 -3.12655 -0.00005 -0.00009 0.00014 0.00005 -3.12651 D40 -0.00562 0.00004 -0.00011 -0.00007 -0.00018 -0.00580 D41 -0.02460 0.00031 0.00006 -0.00035 -0.00029 -0.02489 D42 3.09478 0.00018 -0.00011 -0.00016 -0.00027 3.09451 D43 3.13748 0.00022 0.00008 -0.00014 -0.00006 3.13742 D44 -0.02632 0.00009 -0.00009 0.00005 -0.00004 -0.02637 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.017732 0.001800 NO RMS Displacement 0.003675 0.001200 NO Predicted change in Energy=-3.364292D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221207 -0.452878 0.100188 2 7 0 0.001922 0.109043 1.335830 3 6 0 1.158375 0.051517 2.163350 4 6 0 2.477657 0.053214 1.677779 5 6 0 3.505181 -0.064018 2.620898 6 6 0 3.265521 -0.154830 3.984106 7 6 0 1.956069 -0.120108 4.449878 8 6 0 0.916385 -0.032427 3.539303 9 1 0 -0.110344 -0.048846 3.888973 10 1 0 1.743376 -0.180176 5.510273 11 1 0 4.094116 -0.237272 4.676949 12 1 0 4.528452 -0.058427 2.262101 13 6 0 2.839730 0.282544 0.234872 14 1 0 3.875421 0.617217 0.160647 15 1 0 2.710689 -0.619352 -0.363488 16 1 0 2.204888 1.049611 -0.215160 17 8 0 0.517217 -1.269801 -0.415384 18 6 0 -1.497616 0.012252 -0.579809 19 1 0 -1.245625 0.784807 -1.310649 20 1 0 -1.931832 -0.828719 -1.117648 21 1 0 -2.235534 0.423828 0.111399 22 1 0 -0.745751 0.682823 1.694444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375628 0.000000 3 C 2.532646 1.423194 0.000000 4 C 3.166827 2.499862 1.405805 0.000000 5 C 4.515658 3.735529 2.393784 1.399651 0.000000 6 C 5.227899 4.211185 2.792454 2.446049 1.387091 7 C 4.875558 3.683544 2.427753 2.826062 2.397511 8 C 3.646698 2.389885 1.399591 2.431085 2.747059 9 H 3.811879 2.560482 2.144177 3.405516 3.831483 10 H 5.762202 4.532360 3.405555 3.909175 3.386140 11 H 6.294064 5.294248 3.875585 3.419406 2.145741 12 H 5.233424 4.623365 3.373316 2.135335 1.084366 13 C 3.150924 3.048830 2.568921 1.505215 2.501210 14 H 4.234516 4.079619 3.422452 2.138582 2.579533 15 H 2.972999 3.279582 3.040502 2.161809 3.137861 16 H 2.871037 2.853646 2.783647 2.156485 3.312726 17 O 1.215914 2.287683 2.967631 3.158327 4.427286 18 C 1.519198 2.434678 3.818474 4.571781 5.939556 19 H 2.138166 3.002812 4.287842 4.829985 6.224767 20 H 2.133218 3.261649 4.592291 5.294886 6.642485 21 H 2.196874 2.569928 3.983433 4.980470 6.284218 22 H 2.026479 1.008386 2.060125 3.284364 4.414353 6 7 8 9 10 6 C 0.000000 7 C 1.390257 0.000000 8 C 2.394008 1.384838 0.000000 9 H 3.378868 2.142371 1.084763 0.000000 10 H 2.155634 1.083183 2.142537 2.466199 0.000000 11 H 1.083234 2.153261 3.381445 4.281809 2.494729 12 H 2.137660 3.377473 3.831312 4.915814 4.280432 13 C 3.798599 4.325420 3.836369 4.707994 5.407954 14 H 3.948022 4.756581 4.537978 5.498216 5.813773 15 H 4.407402 4.897671 4.335411 5.134893 5.969057 16 H 4.495493 4.815883 4.114248 4.838472 5.874177 17 O 5.305832 5.202198 4.162930 4.517970 6.148509 18 C 6.598842 6.102721 4.774566 4.679558 6.901461 19 H 7.019102 6.652321 5.372540 5.387013 7.509347 20 H 7.313994 6.827536 5.516668 5.384448 7.606386 21 H 6.752357 6.057046 4.679027 4.360036 6.733824 22 H 4.694095 3.941693 2.584141 2.398966 4.636925 11 12 13 14 15 11 H 0.000000 12 H 2.460107 0.000000 13 C 4.644969 2.660395 0.000000 14 H 4.601625 2.301966 1.090950 0.000000 15 H 5.240787 3.242316 1.090001 1.777758 0.000000 16 H 5.399812 3.572606 1.092678 1.766034 1.750221 17 O 6.308104 4.972561 2.868218 3.894893 2.288471 18 C 7.678752 6.662953 4.421463 5.457453 4.260933 19 H 8.087570 6.842188 4.396706 5.330845 4.303626 20 H 8.380884 7.331529 5.082521 6.119556 4.708035 21 H 7.832354 7.114042 5.078732 6.114213 5.077289 22 H 5.759012 5.356203 3.891819 4.869505 4.228206 16 17 18 19 20 16 H 0.000000 17 O 2.875412 0.000000 18 C 3.862333 2.393793 0.000000 19 H 3.629911 2.851407 1.092917 0.000000 20 H 4.631961 2.585646 1.088599 1.763971 0.000000 21 H 4.496176 3.274678 1.091644 1.769872 1.780918 22 H 3.533751 3.139938 2.487407 3.048091 3.405791 21 22 21 H 0.000000 22 H 2.189193 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3333841 0.7480569 0.6047209 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.2364581827 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.11D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.38D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000158 -0.000127 0.000410 Rot= 1.000000 -0.000060 -0.000006 -0.000047 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.723788494 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002025439 -0.004683504 0.002478511 2 7 0.003308270 0.010433263 -0.003897166 3 6 -0.001366085 -0.010914862 0.001160631 4 6 0.000065207 0.005174071 0.000231089 5 6 0.000006985 0.000001587 0.000009226 6 6 0.000004823 0.000000957 -0.000006674 7 6 -0.000009350 -0.000003371 -0.000002607 8 6 0.000004119 -0.000003530 0.000012625 9 1 -0.000001860 0.000000643 -0.000006751 10 1 0.000001872 -0.000001825 0.000001085 11 1 -0.000001538 0.000003370 0.000002908 12 1 -0.000001790 -0.000000647 -0.000000568 13 6 -0.000012786 0.000005711 0.000010487 14 1 0.000003425 -0.000006033 -0.000005914 15 1 0.000000273 -0.000007270 -0.000001373 16 1 0.000007727 -0.000003454 -0.000002337 17 8 0.000007521 0.000000305 0.000002345 18 6 0.000016932 0.000005122 0.000004714 19 1 -0.000004274 -0.000001180 0.000001326 20 1 -0.000002116 -0.000003949 0.000002954 21 1 -0.000000796 -0.000000214 0.000002405 22 1 -0.000001121 0.000004808 0.000003083 ------------------------------------------------------------------- Cartesian Forces: Max 0.010914862 RMS 0.002189312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005121166 RMS 0.000755073 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 5 out of 41 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= -3.48D-07 DEPred=-3.36D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.46D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00029 0.00239 0.00881 0.01634 0.01965 Eigenvalues --- 0.02161 0.02186 0.02201 0.02226 0.02245 Eigenvalues --- 0.02342 0.02539 0.02921 0.04798 0.06283 Eigenvalues --- 0.06803 0.07154 0.07362 0.14679 0.15364 Eigenvalues --- 0.15624 0.15764 0.15980 0.16053 0.16074 Eigenvalues --- 0.16165 0.16280 0.16528 0.16585 0.18026 Eigenvalues --- 0.21995 0.22733 0.23892 0.25320 0.26196 Eigenvalues --- 0.27552 0.31438 0.31689 0.32798 0.33758 Eigenvalues --- 0.34510 0.34642 0.34770 0.35022 0.35352 Eigenvalues --- 0.35519 0.35621 0.35759 0.36320 0.39709 Eigenvalues --- 0.42813 0.45346 0.46580 0.46929 0.47211 Eigenvalues --- 0.48895 0.52263 0.62436 0.956981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.03699447D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.59822 0.49852 -0.03372 -0.06302 Iteration 1 RMS(Cart)= 0.00061446 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59956 -0.00000 -0.00003 0.00002 -0.00000 2.59956 R2 2.29775 0.00000 0.00003 -0.00003 0.00000 2.29775 R3 2.87087 -0.00001 -0.00005 0.00003 -0.00002 2.87085 R4 2.68945 -0.00001 0.00002 -0.00001 0.00001 2.68945 R5 1.90557 0.00000 -0.00002 0.00002 -0.00000 1.90557 R6 2.65659 -0.00002 0.00002 -0.00003 -0.00001 2.65658 R7 2.64484 -0.00001 -0.00006 0.00007 0.00001 2.64486 R8 2.64496 0.00001 -0.00005 0.00007 0.00002 2.64498 R9 2.84444 -0.00000 0.00000 -0.00002 -0.00001 2.84443 R10 2.62122 0.00001 0.00003 -0.00004 -0.00001 2.62121 R11 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R12 2.62720 0.00001 -0.00002 0.00003 0.00000 2.62721 R13 2.04702 0.00000 0.00000 -0.00000 0.00000 2.04702 R14 2.61697 -0.00001 0.00004 -0.00005 -0.00001 2.61695 R15 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R16 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R17 2.06160 0.00000 0.00001 -0.00001 0.00000 2.06160 R18 2.05980 0.00001 -0.00004 0.00004 0.00000 2.05981 R19 2.06486 -0.00001 0.00000 -0.00000 -0.00000 2.06486 R20 2.06531 -0.00000 0.00001 -0.00004 -0.00002 2.06529 R21 2.05715 0.00000 -0.00001 0.00003 0.00002 2.05718 R22 2.06291 0.00000 -0.00002 0.00002 -0.00000 2.06291 A1 2.16134 -0.00000 0.00001 0.00001 0.00002 2.16136 A2 1.99684 -0.00001 0.00013 -0.00014 -0.00001 1.99683 A3 2.12487 0.00001 -0.00014 0.00013 -0.00001 2.12485 A4 2.26214 0.00003 -0.00040 0.00047 0.00007 2.26221 A5 2.01707 0.00012 0.00014 -0.00015 -0.00001 2.01706 A6 2.00282 -0.00003 0.00028 -0.00032 -0.00005 2.00276 A7 2.16721 -0.00001 -0.00022 0.00025 0.00003 2.16724 A8 2.01924 0.00000 0.00018 -0.00022 -0.00004 2.01920 A9 2.09659 0.00004 0.00004 -0.00003 0.00001 2.09660 A10 2.04441 -0.00003 0.00002 -0.00004 -0.00002 2.04439 A11 2.16160 0.00004 -0.00016 0.00021 0.00005 2.16165 A12 2.07385 -0.00000 0.00016 -0.00018 -0.00002 2.07383 A13 2.14226 -0.00000 -0.00005 0.00006 0.00001 2.14227 A14 2.05938 0.00000 0.00005 -0.00006 -0.00001 2.05937 A15 2.08124 -0.00000 0.00000 -0.00000 0.00000 2.08124 A16 2.08330 0.00000 0.00003 -0.00003 0.00000 2.08330 A17 2.09603 0.00000 -0.00002 0.00003 0.00001 2.09604 A18 2.10376 -0.00001 -0.00001 -0.00001 -0.00001 2.10374 A19 2.08107 -0.00000 0.00001 -0.00002 -0.00001 2.08106 A20 2.10777 0.00000 0.00000 -0.00001 -0.00001 2.10777 A21 2.09415 -0.00000 -0.00001 0.00003 0.00002 2.09417 A22 2.11814 -0.00002 -0.00004 0.00005 0.00001 2.11815 A23 2.07312 -0.00000 0.00006 -0.00010 -0.00004 2.07308 A24 2.09172 0.00002 -0.00002 0.00005 0.00003 2.09175 A25 1.91805 0.00001 0.00006 -0.00003 0.00004 1.91809 A26 1.95162 -0.00001 -0.00001 -0.00004 -0.00005 1.95157 A27 1.94122 0.00001 -0.00008 0.00013 0.00005 1.94127 A28 1.90591 -0.00000 0.00006 -0.00008 -0.00002 1.90589 A29 1.88409 -0.00000 0.00002 -0.00003 -0.00001 1.88408 A30 1.86083 -0.00000 -0.00006 0.00005 -0.00001 1.86082 A31 1.89866 0.00001 -0.00031 0.00032 0.00001 1.89866 A32 1.89626 -0.00000 -0.00004 0.00002 -0.00002 1.89624 A33 1.98227 -0.00000 0.00041 -0.00037 0.00005 1.98231 A34 1.88353 0.00000 -0.00019 0.00015 -0.00004 1.88349 A35 1.88889 -0.00000 -0.00002 0.00006 0.00005 1.88894 A36 1.91184 -0.00000 0.00012 -0.00016 -0.00004 1.91179 D1 0.18419 -0.00142 -0.00062 0.00048 -0.00014 0.18406 D2 -3.01246 0.00142 -0.00046 0.00039 -0.00007 -3.01253 D3 -2.97542 -0.00142 -0.00022 -0.00004 -0.00026 -2.97568 D4 0.11111 0.00141 -0.00006 -0.00013 -0.00019 0.11092 D5 1.73560 0.00000 0.00164 0.00022 0.00187 1.73746 D6 -2.50132 0.00000 0.00122 0.00060 0.00181 -2.49950 D7 -0.36907 -0.00000 0.00161 0.00016 0.00177 -0.36730 D8 -1.42360 -0.00000 0.00203 -0.00029 0.00175 -1.42185 D9 0.62267 0.00000 0.00161 0.00008 0.00169 0.62437 D10 2.75492 -0.00000 0.00200 -0.00035 0.00165 2.75657 D11 0.62832 0.00512 -0.00000 0.00000 0.00000 0.62832 D12 -2.49503 0.00338 0.00014 -0.00015 -0.00002 -2.49505 D13 -2.45857 0.00230 -0.00016 0.00009 -0.00007 -2.45865 D14 0.70126 0.00056 -0.00003 -0.00007 -0.00009 0.70116 D15 -3.09641 -0.00103 0.00004 -0.00022 -0.00017 -3.09658 D16 0.13398 -0.00108 -0.00023 -0.00013 -0.00036 0.13362 D17 0.02618 0.00079 -0.00010 -0.00005 -0.00015 0.02603 D18 -3.02661 0.00074 -0.00038 0.00004 -0.00034 -3.02695 D19 3.11995 0.00085 -0.00013 0.00022 0.00009 3.12004 D20 0.00032 0.00098 -0.00004 0.00016 0.00011 0.00043 D21 -0.00420 -0.00081 0.00000 0.00007 0.00007 -0.00413 D22 -3.12382 -0.00069 0.00009 0.00000 0.00009 -3.12373 D23 -0.02039 -0.00032 0.00006 0.00003 0.00009 -0.02030 D24 -3.13549 -0.00020 -0.00004 0.00006 0.00002 -3.13546 D25 3.03704 -0.00026 0.00030 -0.00003 0.00027 3.03731 D26 -0.07805 -0.00015 0.00020 0.00000 0.00021 -0.07785 D27 2.76162 0.00003 0.00033 0.00052 0.00085 2.76247 D28 -1.40199 0.00003 0.00045 0.00037 0.00082 -1.40117 D29 0.67626 0.00003 0.00031 0.00049 0.00081 0.67706 D30 -0.28977 -0.00002 0.00006 0.00060 0.00066 -0.28911 D31 1.82980 -0.00003 0.00017 0.00045 0.00063 1.83043 D32 -2.37513 -0.00003 0.00004 0.00057 0.00061 -2.37452 D33 -0.00805 -0.00016 0.00009 -0.00003 0.00006 -0.00799 D34 -3.13411 0.00006 -0.00004 0.00006 0.00002 -3.13408 D35 3.10673 -0.00028 0.00019 -0.00006 0.00013 3.10686 D36 -0.01933 -0.00006 0.00006 0.00003 0.00009 -0.01924 D37 0.03069 0.00017 -0.00019 0.00004 -0.00015 0.03054 D38 -3.13179 0.00026 -0.00010 -0.00001 -0.00011 -3.13189 D39 -3.12651 -0.00005 -0.00006 -0.00005 -0.00011 -3.12661 D40 -0.00580 0.00004 0.00002 -0.00009 -0.00007 -0.00587 D41 -0.02489 0.00031 0.00015 -0.00006 0.00008 -0.02480 D42 3.09451 0.00019 0.00006 0.00000 0.00006 3.09457 D43 3.13742 0.00022 0.00006 -0.00002 0.00005 3.13747 D44 -0.02637 0.00010 -0.00003 0.00005 0.00002 -0.02634 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002799 0.001800 NO RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-2.292877D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221139 -0.452635 0.099992 2 7 0 0.001991 0.109048 1.335740 3 6 0 1.158430 0.051478 2.163283 4 6 0 2.477736 0.053379 1.677794 5 6 0 3.505210 -0.063716 2.621001 6 6 0 3.265469 -0.154690 3.984180 7 6 0 1.955970 -0.120351 4.449857 8 6 0 0.916352 -0.032705 3.539213 9 1 0 -0.110412 -0.049362 3.888766 10 1 0 1.743214 -0.180651 5.510227 11 1 0 4.094023 -0.236994 4.677088 12 1 0 4.528503 -0.057945 2.262274 13 6 0 2.839920 0.282544 0.234896 14 1 0 3.875813 0.616588 0.160627 15 1 0 2.710330 -0.619285 -0.363448 16 1 0 2.205534 1.049977 -0.215153 17 8 0 0.517375 -1.269309 -0.415847 18 6 0 -1.497771 0.012292 -0.579703 19 1 0 -1.245892 0.783738 -1.311735 20 1 0 -1.932787 -0.829160 -1.116167 21 1 0 -2.235039 0.425103 0.111461 22 1 0 -0.745740 0.682656 1.694508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375627 0.000000 3 C 2.532689 1.423198 0.000000 4 C 3.166929 2.499882 1.405799 0.000000 5 C 4.515797 3.735544 2.393774 1.399662 0.000000 6 C 5.228013 4.211185 2.792451 2.446064 1.387087 7 C 4.875607 3.683528 2.427759 2.826084 2.397513 8 C 3.646707 2.389863 1.399597 2.431092 2.747046 9 H 3.811785 2.560404 2.144160 3.405504 3.831469 10 H 5.762231 4.532342 3.405568 3.909199 3.386139 11 H 6.294198 5.294249 3.875582 3.419424 2.145744 12 H 5.233578 4.623382 3.373301 2.135335 1.084364 13 C 3.150996 3.048901 2.568945 1.505208 2.501201 14 H 4.234611 4.079826 3.422594 2.138603 2.579458 15 H 2.972551 3.279147 3.040179 2.161769 3.138061 16 H 2.871568 2.854158 2.783951 2.156514 3.312588 17 O 1.215914 2.287694 2.967716 3.158457 4.427534 18 C 1.519187 2.434660 3.818496 4.571940 5.939705 19 H 2.138156 3.003589 4.288674 4.830747 6.225558 20 H 2.133202 3.261204 4.591943 5.295074 6.642600 21 H 2.196895 2.569641 3.983114 4.980143 6.283884 22 H 2.026469 1.008386 2.060096 3.284367 4.414299 6 7 8 9 10 6 C 0.000000 7 C 1.390259 0.000000 8 C 2.393997 1.384832 0.000000 9 H 3.378870 2.142381 1.084762 0.000000 10 H 2.155633 1.083184 2.142541 2.466232 0.000000 11 H 1.083234 2.153255 3.381432 4.281813 2.494714 12 H 2.137656 3.377475 3.831297 4.915799 4.280431 13 C 3.798605 4.325458 3.836406 4.708013 5.407997 14 H 3.948031 4.756718 4.538153 5.498409 5.813931 15 H 4.407482 4.897540 4.335112 5.134464 5.968900 16 H 4.495451 4.816042 4.114542 4.838833 5.874365 17 O 5.306094 5.202378 4.163036 4.517973 6.148675 18 C 6.598891 6.102654 4.774462 4.679293 6.901337 19 H 7.019953 6.653213 5.373414 5.387818 7.510258 20 H 7.313707 6.826819 5.515841 5.383168 7.605435 21 H 6.752014 6.056711 4.678711 4.359724 6.733506 22 H 4.693989 3.941573 2.584033 2.398804 4.636798 11 12 13 14 15 11 H 0.000000 12 H 2.460113 0.000000 13 C 4.644972 2.660358 0.000000 14 H 4.601591 2.301722 1.090951 0.000000 15 H 5.240968 3.242726 1.090002 1.777748 0.000000 16 H 5.399695 3.572299 1.092677 1.766031 1.750213 17 O 6.308412 4.972814 2.868088 3.894616 2.287866 18 C 7.678811 6.663163 4.421784 5.457899 4.260724 19 H 8.088423 6.842924 4.397400 5.331759 4.303419 20 H 8.380626 7.331910 5.083305 6.120475 4.708415 21 H 7.832007 7.113707 5.078461 6.114048 5.076707 22 H 5.758892 5.356163 3.891981 4.869898 4.227843 16 17 18 19 20 16 H 0.000000 17 O 2.875630 0.000000 18 C 3.863179 2.393775 0.000000 19 H 3.631215 2.850741 1.092906 0.000000 20 H 4.633431 2.586014 1.088611 1.763948 0.000000 21 H 4.496202 3.274884 1.091643 1.769892 1.780900 22 H 3.534367 3.139940 2.487363 3.049241 3.405080 21 22 21 H 0.000000 22 H 2.188695 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3333656 0.7480494 0.6046909 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.2337942113 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.11D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.38D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000091 0.000254 -0.000121 Rot= 1.000000 -0.000039 0.000009 -0.000023 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.723788519 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002024510 -0.004680582 0.002489406 2 7 0.003308553 0.010432265 -0.003895614 3 6 -0.001367516 -0.010911785 0.001157651 4 6 0.000075341 0.005164191 0.000236174 5 6 0.000003942 0.000000270 0.000005384 6 6 0.000003400 -0.000000419 -0.000004154 7 6 -0.000005974 0.000001686 -0.000001654 8 6 0.000001705 -0.000003883 0.000006382 9 1 -0.000001287 0.000001056 -0.000003446 10 1 0.000000923 -0.000000291 0.000000505 11 1 -0.000000916 0.000001356 0.000001521 12 1 -0.000000834 -0.000000049 -0.000000207 13 6 -0.000005180 0.000005906 0.000005871 14 1 0.000001568 -0.000002808 -0.000001746 15 1 0.000001711 -0.000003004 -0.000000366 16 1 0.000003128 -0.000001737 -0.000001029 17 8 0.000001762 -0.000003895 0.000000086 18 6 0.000006706 -0.000000881 0.000003443 19 1 -0.000001499 0.000000003 -0.000000016 20 1 -0.000000393 -0.000000857 0.000000575 21 1 -0.000000174 0.000000636 -0.000000465 22 1 -0.000000454 0.000002822 0.000001698 ------------------------------------------------------------------- Cartesian Forces: Max 0.010911785 RMS 0.002188697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005128064 RMS 0.000756080 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 5 out of 41 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= -2.42D-08 DEPred=-2.29D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.75D-03 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00029 0.00229 0.00881 0.01646 0.01964 Eigenvalues --- 0.02166 0.02175 0.02201 0.02216 0.02237 Eigenvalues --- 0.02343 0.02513 0.02939 0.04782 0.06350 Eigenvalues --- 0.06694 0.07152 0.07362 0.14726 0.15367 Eigenvalues --- 0.15511 0.15648 0.15958 0.16049 0.16065 Eigenvalues --- 0.16165 0.16270 0.16510 0.16575 0.18021 Eigenvalues --- 0.21987 0.22736 0.23872 0.25237 0.26298 Eigenvalues --- 0.27506 0.31418 0.31552 0.32502 0.33757 Eigenvalues --- 0.34517 0.34643 0.34771 0.35010 0.35338 Eigenvalues --- 0.35519 0.35621 0.35754 0.36322 0.39715 Eigenvalues --- 0.42809 0.45305 0.46580 0.46896 0.47203 Eigenvalues --- 0.48874 0.52241 0.63130 0.956811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.99016207D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30290 -0.27735 -0.02667 0.00214 -0.00102 Iteration 1 RMS(Cart)= 0.00022461 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59956 0.00000 0.00000 -0.00000 -0.00000 2.59956 R2 2.29775 0.00000 -0.00000 0.00001 0.00001 2.29775 R3 2.87085 -0.00001 -0.00001 -0.00001 -0.00002 2.87083 R4 2.68945 -0.00000 0.00000 -0.00000 0.00000 2.68945 R5 1.90557 0.00000 0.00000 0.00000 0.00000 1.90558 R6 2.65658 -0.00001 -0.00001 -0.00001 -0.00001 2.65656 R7 2.64486 -0.00001 0.00000 0.00000 0.00001 2.64486 R8 2.64498 0.00001 0.00001 0.00001 0.00002 2.64499 R9 2.84443 -0.00000 -0.00001 -0.00001 -0.00001 2.84442 R10 2.62121 0.00001 -0.00000 -0.00000 -0.00001 2.62121 R11 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R12 2.62721 0.00001 0.00000 0.00001 0.00001 2.62722 R13 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R14 2.61695 -0.00001 -0.00000 -0.00001 -0.00001 2.61694 R15 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R16 2.04990 0.00000 -0.00000 0.00000 -0.00000 2.04990 R17 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R18 2.05981 0.00000 0.00000 0.00001 0.00001 2.05981 R19 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R20 2.06529 -0.00000 -0.00001 0.00000 -0.00001 2.06529 R21 2.05718 0.00000 0.00001 -0.00000 0.00001 2.05719 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06290 A1 2.16136 0.00000 -0.00000 0.00000 -0.00000 2.16135 A2 1.99683 -0.00000 0.00000 0.00000 0.00001 1.99683 A3 2.12485 0.00000 0.00000 -0.00001 -0.00000 2.12485 A4 2.26221 0.00004 -0.00000 0.00002 0.00002 2.26223 A5 2.01706 0.00011 0.00000 -0.00000 0.00000 2.01706 A6 2.00276 -0.00004 -0.00001 -0.00002 -0.00003 2.00274 A7 2.16724 0.00000 -0.00000 0.00001 0.00001 2.16726 A8 2.01920 -0.00001 -0.00000 -0.00002 -0.00002 2.01917 A9 2.09660 0.00003 0.00001 0.00000 0.00001 2.09661 A10 2.04439 -0.00003 -0.00001 -0.00001 -0.00001 2.04438 A11 2.16165 0.00004 0.00001 0.00001 0.00002 2.16167 A12 2.07383 -0.00001 -0.00000 -0.00001 -0.00001 2.07382 A13 2.14227 -0.00000 0.00000 0.00000 0.00000 2.14228 A14 2.05937 0.00000 -0.00000 -0.00000 -0.00001 2.05936 A15 2.08124 -0.00000 0.00000 0.00000 0.00000 2.08125 A16 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A17 2.09604 0.00000 0.00000 0.00001 0.00001 2.09605 A18 2.10374 -0.00000 -0.00001 -0.00001 -0.00001 2.10373 A19 2.08106 0.00000 -0.00000 -0.00000 -0.00000 2.08106 A20 2.10777 0.00000 -0.00000 -0.00000 -0.00001 2.10776 A21 2.09417 -0.00000 0.00001 0.00001 0.00001 2.09418 A22 2.11815 -0.00002 -0.00000 0.00000 0.00000 2.11815 A23 2.07308 0.00000 -0.00001 -0.00002 -0.00003 2.07305 A24 2.09175 0.00002 0.00001 0.00002 0.00003 2.09178 A25 1.91809 0.00000 0.00001 -0.00000 0.00001 1.91810 A26 1.95157 -0.00000 -0.00002 -0.00000 -0.00002 1.95155 A27 1.94127 0.00000 0.00002 0.00002 0.00003 1.94130 A28 1.90589 -0.00000 -0.00000 -0.00003 -0.00003 1.90586 A29 1.88408 -0.00000 -0.00000 0.00001 0.00000 1.88408 A30 1.86082 -0.00000 -0.00000 0.00001 0.00000 1.86082 A31 1.89866 0.00000 0.00002 -0.00001 0.00001 1.89867 A32 1.89624 -0.00000 -0.00001 0.00000 -0.00001 1.89624 A33 1.98231 0.00000 -0.00000 0.00003 0.00003 1.98234 A34 1.88349 -0.00000 -0.00001 -0.00001 -0.00002 1.88347 A35 1.88894 -0.00000 0.00002 -0.00002 0.00000 1.88894 A36 1.91179 -0.00000 -0.00002 0.00001 -0.00001 1.91178 D1 0.18406 -0.00142 0.00004 -0.00001 0.00003 0.18409 D2 -3.01253 0.00142 -0.00002 0.00000 -0.00002 -3.01255 D3 -2.97568 -0.00142 -0.00003 -0.00000 -0.00003 -2.97571 D4 0.11092 0.00142 -0.00010 0.00002 -0.00008 0.11084 D5 1.73746 0.00000 0.00067 -0.00000 0.00067 1.73813 D6 -2.49950 0.00000 0.00067 -0.00002 0.00064 -2.49886 D7 -0.36730 0.00000 0.00063 0.00001 0.00064 -0.36666 D8 -1.42185 -0.00000 0.00060 0.00001 0.00061 -1.42125 D9 0.62437 0.00000 0.00059 -0.00001 0.00058 0.62495 D10 2.75657 -0.00000 0.00056 0.00002 0.00058 2.75715 D11 0.62832 0.00513 0.00000 0.00000 0.00000 0.62832 D12 -2.49505 0.00338 0.00002 0.00004 0.00006 -2.49500 D13 -2.45865 0.00230 0.00007 -0.00001 0.00005 -2.45860 D14 0.70116 0.00056 0.00008 0.00002 0.00011 0.70127 D15 -3.09658 -0.00102 -0.00004 0.00001 -0.00003 -3.09661 D16 0.13362 -0.00107 -0.00008 0.00004 -0.00004 0.13357 D17 0.02603 0.00079 -0.00006 -0.00003 -0.00009 0.02594 D18 -3.02695 0.00074 -0.00010 -0.00000 -0.00010 -3.02706 D19 3.12004 0.00085 0.00002 0.00000 0.00002 3.12006 D20 0.00043 0.00098 0.00003 -0.00003 -0.00000 0.00043 D21 -0.00413 -0.00081 0.00003 0.00004 0.00007 -0.00406 D22 -3.12373 -0.00069 0.00004 0.00001 0.00005 -3.12368 D23 -0.02030 -0.00032 0.00003 0.00002 0.00005 -0.02025 D24 -3.13546 -0.00020 0.00002 0.00002 0.00003 -3.13543 D25 3.03731 -0.00027 0.00008 -0.00001 0.00007 3.03738 D26 -0.07785 -0.00015 0.00006 -0.00001 0.00005 -0.07780 D27 2.76247 0.00003 0.00022 0.00001 0.00023 2.76270 D28 -1.40117 0.00002 0.00021 -0.00003 0.00018 -1.40099 D29 0.67706 0.00002 0.00021 -0.00001 0.00020 0.67726 D30 -0.28911 -0.00002 0.00018 0.00004 0.00022 -0.28889 D31 1.83043 -0.00003 0.00017 0.00000 0.00017 1.83060 D32 -2.37452 -0.00002 0.00016 0.00002 0.00019 -2.37433 D33 -0.00799 -0.00016 0.00002 -0.00001 0.00001 -0.00798 D34 -3.13408 0.00006 0.00001 0.00001 0.00001 -3.13407 D35 3.10686 -0.00028 0.00004 -0.00001 0.00003 3.10689 D36 -0.01924 -0.00006 0.00002 0.00001 0.00003 -0.01921 D37 0.03054 0.00017 -0.00004 0.00001 -0.00003 0.03051 D38 -3.13189 0.00027 -0.00004 -0.00001 -0.00005 -3.13194 D39 -3.12661 -0.00005 -0.00003 -0.00000 -0.00003 -3.12665 D40 -0.00587 0.00004 -0.00003 -0.00002 -0.00005 -0.00592 D41 -0.02480 0.00031 0.00002 -0.00003 -0.00001 -0.02481 D42 3.09457 0.00019 0.00001 0.00000 0.00001 3.09458 D43 3.13747 0.00022 0.00001 -0.00001 0.00001 3.13748 D44 -0.02634 0.00010 0.00000 0.00002 0.00003 -0.02632 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001039 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-3.536563D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3756 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2159 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5192 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4232 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0084 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4058 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3996 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3997 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3871 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0844 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3903 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0832 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3848 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0848 -DE/DX = 0.0 ! ! R17 R(13,14) 1.091 -DE/DX = 0.0 ! ! R18 R(13,15) 1.09 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0927 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0929 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0886 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.8367 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.4098 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.7452 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.615 -DE/DX = 0.0 ! ! A5 A(1,2,22) 115.5688 -DE/DX = 0.0001 ! ! A6 A(3,2,22) 114.75 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1739 -DE/DX = 0.0 ! ! A8 A(2,3,8) 115.6915 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.1264 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1348 -DE/DX = 0.0 ! ! A11 A(3,4,13) 123.8536 -DE/DX = 0.0 ! ! A12 A(5,4,13) 118.8217 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.7432 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.9932 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.2465 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.3643 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.0941 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.5356 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.2361 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.7661 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.987 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.3608 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.7788 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.8485 -DE/DX = 0.0 ! ! A25 A(4,13,14) 109.8984 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.8169 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.2266 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.1993 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.9499 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.617 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.7855 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.6467 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.5783 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.9162 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.2283 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.5376 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 10.5457 -DE/DX = -0.0014 ! ! D2 D(17,1,2,22) -172.6052 -DE/DX = 0.0014 ! ! D3 D(18,1,2,3) -170.494 -DE/DX = -0.0014 ! ! D4 D(18,1,2,22) 6.3551 -DE/DX = 0.0014 ! ! D5 D(2,1,18,19) 99.5493 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -143.2109 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -21.0448 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -81.4662 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 35.7735 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 157.9397 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 36.0002 -DE/DX = 0.0051 ! ! D12 D(1,2,3,8) -142.9561 -DE/DX = 0.0034 ! ! D13 D(22,2,3,4) -140.87 -DE/DX = 0.0023 ! ! D14 D(22,2,3,8) 40.1737 -DE/DX = 0.0006 ! ! D15 D(2,3,4,5) -177.4211 -DE/DX = -0.001 ! ! D16 D(2,3,4,13) 7.6557 -DE/DX = -0.0011 ! ! D17 D(8,3,4,5) 1.4914 -DE/DX = 0.0008 ! ! D18 D(8,3,4,13) -173.4317 -DE/DX = 0.0007 ! ! D19 D(2,3,8,7) 178.765 -DE/DX = 0.0009 ! ! D20 D(2,3,8,9) 0.0249 -DE/DX = 0.001 ! ! D21 D(4,3,8,7) -0.2366 -DE/DX = -0.0008 ! ! D22 D(4,3,8,9) -178.9767 -DE/DX = -0.0007 ! ! D23 D(3,4,5,6) -1.1631 -DE/DX = -0.0003 ! ! D24 D(3,4,5,12) -179.6487 -DE/DX = -0.0002 ! ! D25 D(13,4,5,6) 174.0253 -DE/DX = -0.0003 ! ! D26 D(13,4,5,12) -4.4603 -DE/DX = -0.0002 ! ! D27 D(3,4,13,14) 158.2781 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -80.2812 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 38.7929 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -16.5648 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 104.8759 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -136.05 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.4576 -DE/DX = -0.0002 ! ! D34 D(4,5,6,11) -179.5698 -DE/DX = 0.0001 ! ! D35 D(12,5,6,7) 178.0099 -DE/DX = -0.0003 ! ! D36 D(12,5,6,11) -1.1024 -DE/DX = -0.0001 ! ! D37 D(5,6,7,8) 1.75 -DE/DX = 0.0002 ! ! D38 D(5,6,7,10) -179.4443 -DE/DX = 0.0003 ! ! D39 D(11,6,7,8) -179.1418 -DE/DX = -0.0001 ! ! D40 D(11,6,7,10) -0.3361 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -1.4211 -DE/DX = 0.0003 ! ! D42 D(6,7,8,9) 177.3057 -DE/DX = 0.0002 ! ! D43 D(10,7,8,3) 179.7637 -DE/DX = 0.0002 ! ! D44 D(10,7,8,9) -1.5094 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02449433 RMS(Int)= 0.01153129 Iteration 2 RMS(Cart)= 0.00070370 RMS(Int)= 0.01152453 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.01152453 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01152453 Iteration 1 RMS(Cart)= 0.01354623 RMS(Int)= 0.00632895 Iteration 2 RMS(Cart)= 0.00747365 RMS(Int)= 0.00706881 Iteration 3 RMS(Cart)= 0.00411416 RMS(Int)= 0.00799046 Iteration 4 RMS(Cart)= 0.00226208 RMS(Int)= 0.00860304 Iteration 5 RMS(Cart)= 0.00124294 RMS(Int)= 0.00896440 Iteration 6 RMS(Cart)= 0.00068272 RMS(Int)= 0.00916936 Iteration 7 RMS(Cart)= 0.00037493 RMS(Int)= 0.00928373 Iteration 8 RMS(Cart)= 0.00020588 RMS(Int)= 0.00934704 Iteration 9 RMS(Cart)= 0.00011304 RMS(Int)= 0.00938197 Iteration 10 RMS(Cart)= 0.00006207 RMS(Int)= 0.00940119 Iteration 11 RMS(Cart)= 0.00003408 RMS(Int)= 0.00941175 Iteration 12 RMS(Cart)= 0.00001871 RMS(Int)= 0.00941756 Iteration 13 RMS(Cart)= 0.00001027 RMS(Int)= 0.00942075 Iteration 14 RMS(Cart)= 0.00000564 RMS(Int)= 0.00942250 Iteration 15 RMS(Cart)= 0.00000310 RMS(Int)= 0.00942346 Iteration 16 RMS(Cart)= 0.00000170 RMS(Int)= 0.00942399 Iteration 17 RMS(Cart)= 0.00000093 RMS(Int)= 0.00942428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255042 -0.489174 0.119073 2 7 0 0.022281 0.142340 1.309660 3 6 0 1.170263 0.040754 2.144819 4 6 0 2.494448 0.064650 1.673308 5 6 0 3.513117 -0.063195 2.624712 6 6 0 3.260440 -0.173741 3.984149 7 6 0 1.946606 -0.142851 4.437730 8 6 0 0.915659 -0.045342 3.518341 9 1 0 -0.114303 -0.059118 3.858497 10 1 0 1.723832 -0.210730 5.495590 11 1 0 4.082454 -0.262121 4.684071 12 1 0 4.539929 -0.046578 2.276509 13 6 0 2.870338 0.325511 0.239293 14 1 0 3.904098 0.669596 0.183078 15 1 0 2.754996 -0.565321 -0.378193 16 1 0 2.234353 1.096427 -0.202473 17 8 0 0.427852 -1.379186 -0.350943 18 6 0 -1.517576 -0.001295 -0.570818 19 1 0 -1.238227 0.703026 -1.358889 20 1 0 -2.008481 -0.852285 -1.040477 21 1 0 -2.217586 0.498679 0.101865 22 1 0 -0.702361 0.749952 1.659950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375941 0.000000 3 C 2.532975 1.423262 0.000000 4 C 3.206565 2.499977 1.405830 0.000000 5 C 4.545185 3.735980 2.393756 1.399715 0.000000 6 C 5.234207 4.211707 2.792487 2.446132 1.387132 7 C 4.859835 3.683638 2.427728 2.825813 2.397360 8 C 3.622505 2.389899 1.399570 2.430806 2.746940 9 H 3.766702 2.560431 2.144009 3.405283 3.831504 10 H 5.735887 4.532322 3.405488 3.908903 3.386037 11 H 6.301161 5.294832 3.875615 3.419538 2.145851 12 H 5.276568 4.623812 3.373369 2.135467 1.084373 13 C 3.232053 3.048060 2.569508 1.505238 2.500896 14 H 4.318020 4.076236 3.423116 2.138659 2.579036 15 H 3.051787 3.288977 3.040444 2.161806 3.137566 16 H 2.968941 2.844309 2.785052 2.156564 3.312543 17 O 1.216298 2.288478 2.965844 3.233121 4.483884 18 C 1.519200 2.434746 3.821117 4.597476 5.960128 19 H 2.138310 3.004065 4.302953 4.851248 6.247516 20 H 2.133297 3.261352 4.587814 5.336831 6.674153 21 H 2.197210 2.569582 3.982572 4.986088 6.286607 22 H 2.027272 1.008465 2.060286 3.269465 4.400253 6 7 8 9 10 6 C 0.000000 7 C 1.390269 0.000000 8 C 2.394047 1.384788 0.000000 9 H 3.379026 2.142399 1.084766 0.000000 10 H 2.155687 1.083191 2.142431 2.466131 0.000000 11 H 1.083240 2.153312 3.381495 4.282003 2.494855 12 H 2.137592 3.377198 3.831120 4.915763 4.280167 13 C 3.798076 4.324294 3.835421 4.706874 5.406541 14 H 3.946347 4.753305 4.534962 5.494295 5.809588 15 H 4.408950 4.901540 4.340106 5.141854 5.974141 16 H 4.493772 4.811455 4.109385 4.831454 5.868323 17 O 5.316923 5.173638 4.121704 4.444760 6.101376 18 C 6.603552 6.091482 4.758549 4.646649 6.881271 19 H 7.039516 6.667794 5.383925 5.391214 7.522807 20 H 7.312237 6.793877 5.475816 5.311964 7.553934 21 H 6.747818 6.045808 4.667493 4.341338 6.717909 22 H 4.686032 3.940836 2.589227 2.415370 4.639122 11 12 13 14 15 11 H 0.000000 12 H 2.460102 0.000000 13 C 4.644415 2.660119 0.000000 14 H 4.599875 2.302094 1.090970 0.000000 15 H 5.242194 3.240760 1.090034 1.777774 0.000000 16 H 5.398096 3.573163 1.092678 1.766036 1.750244 17 O 6.321021 5.058510 3.036463 4.070254 2.465506 18 C 7.683894 6.693481 4.474022 5.514799 4.313943 19 H 8.109163 6.867687 4.424592 5.368640 4.303058 20 H 8.379632 7.384662 5.179565 6.226701 4.817851 21 H 7.827256 7.119719 5.092725 6.124609 5.107752 22 H 5.750135 5.338184 3.868151 4.838086 4.223422 16 17 18 19 20 16 H 0.000000 17 O 3.068248 0.000000 18 C 3.926531 2.394080 0.000000 19 H 3.681152 2.850857 1.093234 0.000000 20 H 4.743561 2.586272 1.088922 1.764559 0.000000 21 H 4.502187 3.275631 1.092012 1.770509 1.781509 22 H 3.494704 3.139156 2.491039 3.066390 3.400797 21 22 21 H 0.000000 22 H 2.187847 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2998844 0.7415955 0.6053539 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.8828968411 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.03D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.28D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.022029 -0.034582 0.011458 Rot= 0.999992 0.003441 -0.001717 0.001465 Ang= 0.47 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724738251 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001232130 -0.005229952 0.002910197 2 7 0.002309224 0.008863435 -0.004397650 3 6 -0.001111380 -0.006251196 0.002444689 4 6 -0.000276682 0.003874656 0.000970837 5 6 0.000132219 -0.000085552 -0.000366929 6 6 -0.000330004 0.000262159 0.000043465 7 6 0.000366981 -0.000149575 0.000284857 8 6 0.000127792 -0.001556299 -0.000529934 9 1 0.000057340 -0.000082433 -0.000109550 10 1 0.000048875 0.000021125 0.000019050 11 1 0.000001740 -0.000055110 -0.000019682 12 1 0.000048213 -0.000021176 0.000040220 13 6 -0.002345562 -0.000806916 -0.000182432 14 1 -0.000229196 -0.000539401 -0.000453570 15 1 -0.000287760 -0.001107910 -0.000459897 16 1 -0.000327775 0.000181609 0.000175012 17 8 0.002713389 0.002389340 0.000036571 18 6 -0.000070820 0.000138600 -0.000112373 19 1 -0.000090155 -0.000169472 0.000187739 20 1 0.000120281 0.000152418 0.000074522 21 1 0.000170155 -0.000058570 -0.000167533 22 1 0.000205254 0.000230222 -0.000387609 ------------------------------------------------------------------- Cartesian Forces: Max 0.008863435 RMS 0.001859381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008917582 RMS 0.001882101 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 6 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00029 0.00229 0.00888 0.01646 0.01965 Eigenvalues --- 0.02167 0.02176 0.02201 0.02216 0.02237 Eigenvalues --- 0.02344 0.02514 0.02946 0.04782 0.06351 Eigenvalues --- 0.06694 0.07153 0.07363 0.14730 0.15371 Eigenvalues --- 0.15511 0.15648 0.15960 0.16050 0.16064 Eigenvalues --- 0.16165 0.16272 0.16515 0.16579 0.18036 Eigenvalues --- 0.21987 0.22721 0.23863 0.25236 0.26298 Eigenvalues --- 0.27491 0.31418 0.31554 0.32503 0.33757 Eigenvalues --- 0.34517 0.34643 0.34771 0.35011 0.35338 Eigenvalues --- 0.35519 0.35621 0.35754 0.36323 0.39718 Eigenvalues --- 0.42804 0.45304 0.46575 0.46896 0.47203 Eigenvalues --- 0.48877 0.52244 0.63028 0.956801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.77494757D-04 EMin= 2.87028028D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02781464 RMS(Int)= 0.00022727 Iteration 2 RMS(Cart)= 0.00047345 RMS(Int)= 0.00004499 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004499 Iteration 1 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000268 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60015 -0.00159 0.00000 -0.00227 -0.00227 2.59789 R2 2.29847 -0.00024 0.00000 -0.00026 -0.00026 2.29821 R3 2.87087 -0.00008 0.00000 -0.00053 -0.00053 2.87034 R4 2.68957 -0.00179 0.00000 0.00052 0.00052 2.69009 R5 1.90572 -0.00014 0.00000 -0.00041 -0.00041 1.90531 R6 2.65663 -0.00405 0.00000 -0.00189 -0.00189 2.65475 R7 2.64480 -0.00086 0.00000 -0.00195 -0.00195 2.64286 R8 2.64508 -0.00050 0.00000 -0.00093 -0.00092 2.64415 R9 2.84449 -0.00031 0.00000 -0.00150 -0.00150 2.84298 R10 2.62130 0.00060 0.00000 0.00061 0.00060 2.62190 R11 2.04917 0.00003 0.00000 0.00001 0.00001 2.04918 R12 2.62723 0.00074 0.00000 0.00021 0.00021 2.62744 R13 2.04703 -0.00001 0.00000 0.00009 0.00009 2.04712 R14 2.61687 0.00072 0.00000 0.00117 0.00116 2.61803 R15 2.04693 0.00001 0.00000 0.00000 0.00000 2.04694 R16 2.04991 -0.00009 0.00000 -0.00026 -0.00026 2.04965 R17 2.06163 -0.00036 0.00000 -0.00024 -0.00024 2.06140 R18 2.05987 0.00120 0.00000 0.00121 0.00121 2.06108 R19 2.06486 0.00025 0.00000 0.00011 0.00011 2.06497 R20 2.06591 -0.00027 0.00000 -0.00068 -0.00068 2.06523 R21 2.05776 -0.00021 0.00000 -0.00035 -0.00035 2.05741 R22 2.06360 -0.00024 0.00000 -0.00073 -0.00073 2.06288 A1 2.16164 -0.00286 0.00000 -0.00336 -0.00338 2.15825 A2 1.99659 0.00144 0.00000 0.00253 0.00251 1.99910 A3 2.12481 0.00145 0.00000 0.00103 0.00101 2.12582 A4 2.26212 -0.00827 0.00000 -0.01850 -0.01852 2.24359 A5 2.01780 0.00400 0.00000 0.00790 0.00787 2.02567 A6 2.00288 0.00424 0.00000 0.01027 0.01024 2.01312 A7 2.16726 -0.00892 0.00000 -0.01248 -0.01261 2.15465 A8 2.01920 0.00705 0.00000 0.01038 0.01025 2.02946 A9 2.09619 0.00187 0.00000 0.00301 0.00288 2.09907 A10 2.04427 0.00087 0.00000 0.00143 0.00141 2.04568 A11 2.16240 -0.00560 0.00000 -0.00699 -0.00701 2.15539 A12 2.07332 0.00480 0.00000 0.00651 0.00648 2.07980 A13 2.14225 -0.00132 0.00000 -0.00308 -0.00310 2.13915 A14 2.05949 0.00071 0.00000 0.00203 0.00204 2.06153 A15 2.08106 0.00062 0.00000 0.00116 0.00116 2.08222 A16 2.08302 0.00025 0.00000 0.00207 0.00204 2.08506 A17 2.09614 -0.00014 0.00000 -0.00068 -0.00068 2.09546 A18 2.10381 -0.00011 0.00000 -0.00125 -0.00125 2.10256 A19 2.08117 -0.00014 0.00000 0.00012 0.00009 2.08127 A20 2.10783 0.00002 0.00000 -0.00078 -0.00077 2.10706 A21 2.09404 0.00012 0.00000 0.00062 0.00063 2.09467 A22 2.11819 -0.00150 0.00000 -0.00265 -0.00267 2.11552 A23 2.07287 0.00067 0.00000 0.00052 0.00052 2.07340 A24 2.09184 0.00084 0.00000 0.00227 0.00227 2.09411 A25 1.91811 0.00084 0.00000 0.00251 0.00251 1.92062 A26 1.95155 -0.00057 0.00000 -0.00423 -0.00423 1.94733 A27 1.94130 -0.00047 0.00000 0.00004 0.00004 1.94135 A28 1.90586 -0.00021 0.00000 -0.00227 -0.00227 1.90359 A29 1.88406 0.00013 0.00000 0.00151 0.00151 1.88557 A30 1.86082 0.00027 0.00000 0.00255 0.00255 1.86337 A31 1.89853 0.00002 0.00000 0.00028 0.00028 1.89880 A32 1.89604 -0.00003 0.00000 0.00033 0.00033 1.89637 A33 1.98234 0.00002 0.00000 -0.00015 -0.00015 1.98219 A34 1.88364 -0.00001 0.00000 -0.00075 -0.00075 1.88290 A35 1.88902 -0.00004 0.00000 0.00033 0.00033 1.88935 A36 1.91188 0.00003 0.00000 -0.00008 -0.00008 1.91180 D1 0.14060 -0.00261 0.00000 -0.03741 -0.03739 0.10321 D2 -2.96899 -0.00147 0.00000 -0.02393 -0.02393 -2.99291 D3 -3.01921 -0.00132 0.00000 -0.02490 -0.02490 -3.04410 D4 0.15439 -0.00017 0.00000 -0.01141 -0.01143 0.14296 D5 1.73812 -0.00060 0.00000 0.01048 0.01047 1.74859 D6 -2.49885 -0.00061 0.00000 0.00992 0.00992 -2.48894 D7 -0.36667 -0.00058 0.00000 0.00996 0.00995 -0.35672 D8 -1.42126 0.00062 0.00000 0.02265 0.02265 -1.39860 D9 0.62496 0.00060 0.00000 0.02209 0.02210 0.64706 D10 2.75714 0.00063 0.00000 0.02213 0.02214 2.77928 D11 0.78539 0.00063 0.00000 0.00000 0.00001 0.78540 D12 -2.39142 0.00067 0.00000 0.03015 0.03011 -2.36130 D13 -2.38798 -0.00051 0.00000 -0.01342 -0.01341 -2.40139 D14 0.71839 -0.00047 0.00000 0.01673 0.01670 0.73509 D15 -3.12799 -0.00034 0.00000 0.00986 0.00968 -3.11831 D16 0.10071 -0.00158 0.00000 -0.00341 -0.00352 0.09719 D17 0.05028 -0.00047 0.00000 -0.02167 -0.02170 0.02859 D18 -3.00419 -0.00171 0.00000 -0.03494 -0.03490 -3.03909 D19 -3.13694 0.00063 0.00000 -0.00615 -0.00636 3.13989 D20 0.03040 0.00036 0.00000 -0.01274 -0.01292 0.01749 D21 -0.02902 0.00043 0.00000 0.02234 0.02238 -0.00664 D22 3.13832 0.00016 0.00000 0.01575 0.01582 -3.12904 D23 -0.03004 0.00024 0.00000 0.00814 0.00808 -0.02197 D24 -3.14157 -0.00003 0.00000 0.00376 0.00373 -3.13783 D25 3.02905 0.00088 0.00000 0.02002 0.02000 3.04904 D26 -0.08247 0.00061 0.00000 0.01564 0.01565 -0.06682 D27 2.76346 0.00086 0.00000 -0.00009 -0.00011 2.76335 D28 -1.40021 0.00080 0.00000 -0.00407 -0.00409 -1.40430 D29 0.67804 0.00045 0.00000 -0.00363 -0.00365 0.67439 D30 -0.28966 -0.00020 0.00000 -0.01332 -0.01330 -0.30296 D31 1.82985 -0.00027 0.00000 -0.01730 -0.01728 1.81257 D32 -2.37508 -0.00062 0.00000 -0.01686 -0.01684 -2.39192 D33 -0.01302 0.00016 0.00000 0.00573 0.00576 -0.00727 D34 -3.13231 -0.00012 0.00000 -0.00118 -0.00116 -3.13347 D35 3.09814 0.00043 0.00000 0.01017 0.01017 3.10831 D36 -0.02115 0.00015 0.00000 0.00326 0.00325 -0.01789 D37 0.03580 -0.00028 0.00000 -0.00586 -0.00584 0.02997 D38 -3.12375 -0.00015 0.00000 -0.00815 -0.00817 -3.13192 D39 -3.12819 0.00000 0.00000 0.00108 0.00111 -3.12708 D40 -0.00456 0.00013 0.00000 -0.00121 -0.00122 -0.00578 D41 -0.01521 -0.00004 0.00000 -0.00804 -0.00808 -0.02329 D42 3.10036 0.00023 0.00000 -0.00141 -0.00148 3.09889 D43 -3.13898 -0.00016 0.00000 -0.00576 -0.00575 3.13845 D44 -0.02341 0.00010 0.00000 0.00088 0.00085 -0.02256 Item Value Threshold Converged? Maximum Force 0.008918 0.000450 NO RMS Force 0.001889 0.000300 NO Maximum Displacement 0.097955 0.001800 NO RMS Displacement 0.027913 0.001200 NO Predicted change in Energy=-4.435035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233366 -0.467566 0.130054 2 7 0 0.021758 0.180487 1.315320 3 6 0 1.163986 0.071652 2.157892 4 6 0 2.484134 0.079117 1.677575 5 6 0 3.508559 -0.064682 2.619757 6 6 0 3.260998 -0.184682 3.979658 7 6 0 1.949890 -0.154344 4.441431 8 6 0 0.913418 -0.040636 3.529213 9 1 0 -0.115219 -0.055777 3.872862 10 1 0 1.733758 -0.237287 5.499595 11 1 0 4.085851 -0.286584 4.674460 12 1 0 4.533412 -0.057384 2.265498 13 6 0 2.842084 0.323530 0.236922 14 1 0 3.877131 0.659392 0.160656 15 1 0 2.714035 -0.576075 -0.366309 16 1 0 2.203470 1.092538 -0.204515 17 8 0 0.479688 -1.339553 -0.328469 18 6 0 -1.498635 -0.013908 -0.577340 19 1 0 -1.225641 0.678682 -1.377445 20 1 0 -1.972745 -0.881414 -1.033410 21 1 0 -2.210800 0.487521 0.080717 22 1 0 -0.708678 0.786974 1.654730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374742 0.000000 3 C 2.521007 1.423537 0.000000 4 C 3.174664 2.490944 1.404832 0.000000 5 C 4.512532 3.730878 2.393519 1.399226 0.000000 6 C 5.206731 4.210074 2.789623 2.443910 1.387450 7 C 4.842797 3.688139 2.425545 2.824681 2.399163 8 C 3.612709 2.396930 1.398540 2.431060 2.749990 9 H 3.767245 2.572081 2.143297 3.405014 3.834334 10 H 5.723161 4.540224 3.403977 3.907814 3.387208 11 H 6.272161 5.293281 3.872821 3.417682 2.145765 12 H 5.239327 4.616757 3.373613 2.136311 1.084378 13 C 3.177365 3.022853 2.563120 1.504442 2.504556 14 H 4.262295 4.052962 3.419876 2.139673 2.589847 15 H 2.990873 3.263222 3.032127 2.158609 3.131993 16 H 2.912736 2.810979 2.775555 2.155935 3.319478 17 O 1.216162 2.285227 2.939686 3.170906 4.414906 18 C 1.518920 2.435477 3.818163 4.577745 5.941044 19 H 2.138001 3.009184 4.310152 4.843042 6.240422 20 H 2.133157 3.259173 4.575131 5.304322 6.637574 21 H 2.196559 2.569598 3.984569 4.975858 6.281937 22 H 2.030869 1.008247 2.066816 3.270418 4.409273 6 7 8 9 10 6 C 0.000000 7 C 1.390380 0.000000 8 C 2.394740 1.385404 0.000000 9 H 3.380364 2.144216 1.084628 0.000000 10 H 2.155327 1.083192 2.143369 2.469397 0.000000 11 H 1.083289 2.152700 3.381776 4.283085 2.493115 12 H 2.138595 3.379152 3.834268 4.918678 4.281333 13 C 3.800243 4.324612 3.832956 4.702082 5.407275 14 H 3.959402 4.764605 4.541014 5.498254 5.822573 15 H 4.397702 4.886321 4.324813 5.123080 5.956890 16 H 4.500774 4.817036 4.109628 4.829073 5.875878 17 O 5.256365 5.130123 4.093534 4.433190 6.062508 18 C 6.591624 6.090986 4.762614 4.660460 6.886756 19 H 7.040872 6.681111 5.400767 5.416473 7.542593 20 H 7.280684 6.774185 5.463916 5.310704 7.538781 21 H 6.752346 6.061284 4.683142 4.366577 6.741597 22 H 4.701886 3.964816 2.613392 2.445921 4.668788 11 12 13 14 15 11 H 0.000000 12 H 2.460882 0.000000 13 C 4.648756 2.668484 0.000000 14 H 4.616585 2.318368 1.090845 0.000000 15 H 5.232115 3.241231 1.090675 1.776756 0.000000 16 H 5.408302 3.584957 1.092735 1.766949 1.752462 17 O 6.256393 4.980492 2.943880 3.972109 2.361491 18 C 7.670869 6.668524 4.429303 5.467800 4.255250 19 H 8.109823 6.854161 4.390752 5.329579 4.256508 20 H 8.345069 7.341110 5.123301 6.166112 4.743856 21 H 7.832594 7.110175 5.057958 6.090882 5.058169 22 H 5.767044 5.344669 3.851347 4.824747 4.202079 16 17 18 19 20 16 H 0.000000 17 O 2.983598 0.000000 18 C 3.881855 2.394375 0.000000 19 H 3.647717 2.842846 1.092874 0.000000 20 H 4.693008 2.592540 1.088736 1.763639 0.000000 21 H 4.464659 3.277859 1.091627 1.770118 1.780992 22 H 3.468540 3.141243 2.499516 3.077834 3.406975 21 22 21 H 0.000000 22 H 2.196261 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3164914 0.7488213 0.6102909 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.3592075908 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.07D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.40D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.011180 0.021629 0.005139 Rot= 0.999999 -0.001316 0.000614 -0.000488 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725304346 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001533798 -0.003621234 0.001915158 2 7 0.002650885 0.007645520 -0.003153585 3 6 -0.001233469 -0.007827779 0.001219451 4 6 0.000127691 0.003989115 0.000582308 5 6 -0.000037397 -0.000009109 -0.000145054 6 6 -0.000119582 0.000115266 0.000079341 7 6 0.000156781 -0.000221245 0.000024975 8 6 -0.000010852 -0.000011739 -0.000205711 9 1 0.000022699 -0.000024631 0.000043435 10 1 -0.000001944 -0.000006531 -0.000007813 11 1 0.000006417 0.000008423 -0.000007574 12 1 0.000013356 -0.000026672 0.000021468 13 6 -0.000525273 -0.000389696 -0.000187395 14 1 -0.000014745 -0.000073889 -0.000134786 15 1 -0.000235358 -0.000174491 -0.000075083 16 1 -0.000075112 -0.000000906 0.000031720 17 8 0.000793826 0.000558299 0.000004743 18 6 -0.000045967 0.000107639 0.000039045 19 1 0.000019375 -0.000072889 0.000032623 20 1 0.000044512 -0.000002309 0.000026197 21 1 -0.000016684 0.000008303 -0.000021196 22 1 0.000014639 0.000030557 -0.000082266 ------------------------------------------------------------------- Cartesian Forces: Max 0.007827779 RMS 0.001636927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002849660 RMS 0.000682903 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 6 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.66D-04 DEPred=-4.44D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.8643D+00 3.2162D-01 Trust test= 1.28D+00 RLast= 1.07D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00230 0.00890 0.01652 0.01965 Eigenvalues --- 0.02158 0.02167 0.02203 0.02210 0.02236 Eigenvalues --- 0.02353 0.02455 0.02949 0.04715 0.06347 Eigenvalues --- 0.06717 0.07155 0.07359 0.14734 0.15368 Eigenvalues --- 0.15509 0.15651 0.15963 0.16049 0.16065 Eigenvalues --- 0.16163 0.16274 0.16500 0.16569 0.17785 Eigenvalues --- 0.21987 0.22585 0.23882 0.25130 0.26272 Eigenvalues --- 0.27452 0.30217 0.31437 0.32504 0.33751 Eigenvalues --- 0.34474 0.34644 0.34769 0.35010 0.35214 Eigenvalues --- 0.35518 0.35620 0.35685 0.36316 0.38952 Eigenvalues --- 0.42477 0.44379 0.46568 0.46894 0.47189 Eigenvalues --- 0.48500 0.52277 0.55063 0.956861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.53388658D-05 EMin= 2.87051705D-04 Quartic linear search produced a step of 0.32054. Iteration 1 RMS(Cart)= 0.02911360 RMS(Int)= 0.00096938 Iteration 2 RMS(Cart)= 0.00100793 RMS(Int)= 0.00001467 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00001464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001464 Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59789 -0.00016 -0.00073 0.00090 0.00017 2.59806 R2 2.29821 0.00006 -0.00008 0.00004 -0.00004 2.29817 R3 2.87034 -0.00002 -0.00017 0.00011 -0.00006 2.87028 R4 2.69009 -0.00046 0.00017 0.00043 0.00060 2.69069 R5 1.90531 -0.00002 -0.00013 0.00016 0.00003 1.90534 R6 2.65475 -0.00102 -0.00060 0.00088 0.00028 2.65503 R7 2.64286 -0.00026 -0.00062 -0.00049 -0.00111 2.64175 R8 2.64415 -0.00019 -0.00030 -0.00050 -0.00080 2.64336 R9 2.84298 0.00004 -0.00048 0.00029 -0.00019 2.84279 R10 2.62190 0.00019 0.00019 0.00030 0.00049 2.62240 R11 2.04918 0.00001 0.00000 -0.00002 -0.00002 2.04916 R12 2.62744 0.00016 0.00007 -0.00046 -0.00040 2.62704 R13 2.04712 -0.00000 0.00003 -0.00000 0.00003 2.04715 R14 2.61803 0.00020 0.00037 0.00032 0.00069 2.61873 R15 2.04694 -0.00001 0.00000 -0.00003 -0.00003 2.04690 R16 2.04965 -0.00001 -0.00008 0.00004 -0.00004 2.04961 R17 2.06140 -0.00003 -0.00008 0.00008 0.00001 2.06141 R18 2.06108 0.00021 0.00039 -0.00067 -0.00028 2.06080 R19 2.06497 0.00003 0.00003 0.00052 0.00055 2.06552 R20 2.06523 -0.00007 -0.00022 0.00050 0.00028 2.06551 R21 2.05741 -0.00003 -0.00011 -0.00069 -0.00080 2.05661 R22 2.06288 0.00000 -0.00023 0.00052 0.00029 2.06317 A1 2.15825 -0.00080 -0.00108 -0.00007 -0.00116 2.15709 A2 1.99910 0.00036 0.00080 -0.00206 -0.00127 1.99783 A3 2.12582 0.00044 0.00032 0.00213 0.00244 2.12826 A4 2.24359 -0.00248 -0.00594 -0.00010 -0.00604 2.23755 A5 2.02567 0.00114 0.00252 -0.00013 0.00238 2.02806 A6 2.01312 0.00128 0.00328 0.00029 0.00356 2.01668 A7 2.15465 -0.00256 -0.00404 -0.00044 -0.00453 2.15013 A8 2.02946 0.00202 0.00329 0.00045 0.00369 2.03315 A9 2.09907 0.00054 0.00092 -0.00005 0.00083 2.09990 A10 2.04568 0.00021 0.00045 -0.00002 0.00042 2.04610 A11 2.15539 -0.00158 -0.00225 -0.00056 -0.00283 2.15256 A12 2.07980 0.00139 0.00208 0.00078 0.00284 2.08264 A13 2.13915 -0.00036 -0.00099 -0.00002 -0.00102 2.13813 A14 2.06153 0.00021 0.00065 0.00024 0.00090 2.06243 A15 2.08222 0.00015 0.00037 -0.00021 0.00016 2.08238 A16 2.08506 0.00006 0.00066 -0.00006 0.00058 2.08564 A17 2.09546 -0.00004 -0.00022 -0.00015 -0.00037 2.09509 A18 2.10256 -0.00002 -0.00040 0.00022 -0.00018 2.10238 A19 2.08127 0.00000 0.00003 0.00034 0.00036 2.08162 A20 2.10706 0.00000 -0.00025 0.00013 -0.00012 2.10695 A21 2.09467 -0.00001 0.00020 -0.00041 -0.00020 2.09447 A22 2.11552 -0.00046 -0.00085 -0.00020 -0.00106 2.11447 A23 2.07340 0.00028 0.00017 0.00089 0.00106 2.07445 A24 2.09411 0.00018 0.00073 -0.00076 -0.00003 2.09408 A25 1.92062 0.00029 0.00080 0.00123 0.00204 1.92265 A26 1.94733 -0.00019 -0.00136 0.00007 -0.00129 1.94604 A27 1.94135 -0.00013 0.00001 -0.00150 -0.00149 1.93985 A28 1.90359 0.00002 -0.00073 0.00208 0.00135 1.90494 A29 1.88557 0.00001 0.00048 -0.00068 -0.00020 1.88537 A30 1.86337 0.00000 0.00082 -0.00122 -0.00041 1.86296 A31 1.89880 -0.00005 0.00009 0.00234 0.00243 1.90123 A32 1.89637 -0.00007 0.00011 -0.00047 -0.00037 1.89601 A33 1.98219 0.00007 -0.00005 -0.00347 -0.00352 1.97867 A34 1.88290 0.00002 -0.00024 0.00266 0.00242 1.88531 A35 1.88935 0.00002 0.00011 -0.00125 -0.00114 1.88821 A36 1.91180 0.00001 -0.00003 0.00051 0.00048 1.91228 D1 0.10321 -0.00142 -0.01199 0.00728 -0.00470 0.09851 D2 -2.99291 0.00037 -0.00767 0.00546 -0.00220 -2.99512 D3 -3.04410 -0.00111 -0.00798 0.00827 0.00029 -3.04382 D4 0.14296 0.00067 -0.00366 0.00646 0.00278 0.14574 D5 1.74859 -0.00011 0.00336 -0.08356 -0.08021 1.66838 D6 -2.48894 -0.00015 0.00318 -0.07935 -0.07617 -2.56511 D7 -0.35672 -0.00014 0.00319 -0.08137 -0.07818 -0.43490 D8 -1.39860 0.00019 0.00726 -0.08260 -0.07533 -1.47393 D9 0.64706 0.00014 0.00708 -0.07838 -0.07129 0.57576 D10 2.77928 0.00016 0.00710 -0.08040 -0.07330 2.70598 D11 0.78540 0.00285 0.00000 0.00000 0.00000 0.78540 D12 -2.36130 0.00183 0.00965 -0.01009 -0.00046 -2.36176 D13 -2.40139 0.00107 -0.00430 0.00179 -0.00250 -2.40389 D14 0.73509 0.00005 0.00535 -0.00830 -0.00296 0.73213 D15 -3.11831 -0.00069 0.00310 -0.00536 -0.00231 -3.12063 D16 0.09719 -0.00109 -0.00113 -0.00857 -0.00972 0.08747 D17 0.02859 0.00036 -0.00695 0.00511 -0.00185 0.02674 D18 -3.03909 -0.00004 -0.01119 0.00191 -0.00926 -3.04835 D19 3.13989 0.00058 -0.00204 0.00234 0.00024 3.14013 D20 0.01749 0.00064 -0.00414 0.00622 0.00202 0.01951 D21 -0.00664 -0.00041 0.00717 -0.00741 -0.00022 -0.00687 D22 -3.12904 -0.00035 0.00507 -0.00353 0.00156 -3.12748 D23 -0.02197 -0.00013 0.00259 -0.00174 0.00083 -0.02114 D24 -3.13783 -0.00015 0.00120 -0.00224 -0.00105 -3.13889 D25 3.04904 0.00012 0.00641 0.00126 0.00768 3.05672 D26 -0.06682 0.00010 0.00502 0.00077 0.00580 -0.06103 D27 2.76335 0.00026 -0.00003 0.02724 0.02720 2.79055 D28 -1.40430 0.00035 -0.00131 0.03075 0.02944 -1.37486 D29 0.67439 0.00014 -0.00117 0.02825 0.02707 0.70146 D30 -0.30296 -0.00010 -0.00426 0.02400 0.01975 -0.28321 D31 1.81257 -0.00000 -0.00554 0.02752 0.02199 1.83456 D32 -2.39192 -0.00021 -0.00540 0.02502 0.01962 -2.37230 D33 -0.00727 -0.00004 0.00185 0.00046 0.00232 -0.00495 D34 -3.13347 0.00000 -0.00037 0.00011 -0.00025 -3.13372 D35 3.10831 -0.00002 0.00326 0.00097 0.00423 3.11254 D36 -0.01789 0.00002 0.00104 0.00062 0.00166 -0.01624 D37 0.02997 -0.00001 -0.00187 -0.00251 -0.00438 0.02559 D38 -3.13192 0.00010 -0.00262 0.00043 -0.00219 -3.13411 D39 -3.12708 -0.00005 0.00036 -0.00216 -0.00179 -3.12887 D40 -0.00578 0.00006 -0.00039 0.00078 0.00039 -0.00539 D41 -0.02329 0.00024 -0.00259 0.00600 0.00340 -0.01989 D42 3.09889 0.00018 -0.00047 0.00210 0.00160 3.10049 D43 3.13845 0.00012 -0.00184 0.00307 0.00123 3.13967 D44 -0.02256 0.00006 0.00027 -0.00083 -0.00057 -0.02313 Item Value Threshold Converged? Maximum Force 0.002563 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.130657 0.001800 NO RMS Displacement 0.029117 0.001200 NO Predicted change in Energy=-3.417106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227309 -0.466354 0.133942 2 7 0 0.020195 0.186054 1.318541 3 6 0 1.161150 0.075316 2.163120 4 6 0 2.480008 0.080052 1.678804 5 6 0 3.507179 -0.062054 2.617623 6 6 0 3.262643 -0.178855 3.978616 7 6 0 1.952924 -0.149657 4.443758 8 6 0 0.913452 -0.034947 3.534527 9 1 0 -0.114101 -0.049490 3.881362 10 1 0 1.739798 -0.232219 5.502543 11 1 0 4.089299 -0.279834 4.671430 12 1 0 4.531102 -0.057884 2.260666 13 6 0 2.829195 0.311268 0.233936 14 1 0 3.870978 0.621999 0.144009 15 1 0 2.670937 -0.586784 -0.364147 16 1 0 2.203834 1.094361 -0.202407 17 8 0 0.492540 -1.335915 -0.318476 18 6 0 -1.488770 -0.014643 -0.581382 19 1 0 -1.222829 0.737809 -1.328233 20 1 0 -1.918092 -0.868576 -1.101863 21 1 0 -2.234719 0.418380 0.087974 22 1 0 -0.712323 0.791971 1.654510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374834 0.000000 3 C 2.517694 1.423852 0.000000 4 C 3.164604 2.488314 1.404981 0.000000 5 C 4.503169 3.729374 2.393595 1.398805 0.000000 6 C 5.200379 4.209826 2.788710 2.443089 1.387712 7 C 4.840270 3.689867 2.424629 2.824102 2.399615 8 C 3.612676 2.399447 1.397952 2.431261 2.751158 9 H 3.772234 2.577124 2.143408 3.405502 3.835474 10 H 5.722429 4.542891 3.403110 3.907224 3.387530 11 H 6.265515 5.293064 3.871926 3.416891 2.145790 12 H 5.228028 4.614693 3.373994 2.136487 1.084368 13 C 3.155457 3.013724 2.561210 1.504339 2.506191 14 H 4.240350 4.049458 3.423280 2.141052 2.592112 15 H 2.943199 3.233443 3.017434 2.157492 3.140954 16 H 2.908507 2.811865 2.778733 2.155006 3.314901 17 O 1.216142 2.284585 2.932052 3.153430 4.396755 18 C 1.518887 2.434535 3.816079 4.568217 5.932570 19 H 2.139866 2.975728 4.279229 4.815176 6.211484 20 H 2.132544 3.275295 4.586150 5.289167 6.627112 21 H 2.194211 2.579323 3.994477 4.987369 6.292800 22 H 2.032423 1.008262 2.069342 3.270840 4.411478 6 7 8 9 10 6 C 0.000000 7 C 1.390171 0.000000 8 C 2.395125 1.385770 0.000000 9 H 3.380620 2.144507 1.084606 0.000000 10 H 2.155054 1.083173 2.143560 2.469525 0.000000 11 H 1.083304 2.152413 3.382089 4.283204 2.492624 12 H 2.138919 3.379544 3.835446 4.919821 4.281535 13 C 3.801411 4.324685 3.831950 4.700729 5.407437 14 H 3.964297 4.770977 4.546884 5.504504 5.829709 15 H 4.401831 4.880837 4.311953 5.105827 5.950696 16 H 4.497011 4.816366 4.111581 4.833051 5.875508 17 O 5.241876 5.120430 4.088438 4.434134 6.054590 18 C 6.587600 6.092250 4.765689 4.669798 6.890945 19 H 7.008737 6.647472 5.367242 5.384144 7.508503 20 H 7.288827 6.801141 5.496244 5.362632 7.576495 21 H 6.761270 6.068926 4.689905 4.371009 6.748156 22 H 4.705776 3.971159 2.619428 2.454547 4.676454 11 12 13 14 15 11 H 0.000000 12 H 2.460942 0.000000 13 C 4.650657 2.672151 0.000000 14 H 4.621526 2.319103 1.090850 0.000000 15 H 5.240515 3.260305 1.090526 1.777493 0.000000 16 H 5.403487 3.579186 1.093027 1.767060 1.752311 17 O 6.241085 4.959367 2.911757 3.932069 2.304061 18 C 7.666630 6.657174 4.406335 5.445954 4.204485 19 H 8.077763 6.827960 4.363624 5.303563 4.224384 20 H 8.352621 7.318191 5.070811 6.106337 4.656481 21 H 7.841478 7.122060 5.067149 6.109348 5.027944 22 H 5.771148 5.346324 3.845966 4.828784 4.174013 16 17 18 19 20 16 H 0.000000 17 O 2.974600 0.000000 18 C 3.874124 2.395927 0.000000 19 H 3.624449 2.874445 1.093022 0.000000 20 H 4.653216 2.577449 1.088311 1.764967 0.000000 21 H 4.499113 3.268133 1.091781 1.769632 1.781073 22 H 3.470381 3.142016 2.500541 3.026600 3.436406 21 22 21 H 0.000000 22 H 2.216144 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3243571 0.7508125 0.6117773 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.8462161051 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.05D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.40D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.002556 -0.000567 0.002192 Rot= 1.000000 0.000662 0.000104 0.000157 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725331611 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001856601 -0.003042549 0.001913968 2 7 0.002991535 0.006720302 -0.002892478 3 6 -0.001302941 -0.007149513 0.000654023 4 6 0.000123619 0.003513397 0.000255046 5 6 -0.000014063 -0.000014048 0.000017832 6 6 0.000030937 -0.000043779 0.000024334 7 6 -0.000008817 0.000077271 -0.000003749 8 6 -0.000004934 -0.000137888 -0.000006999 9 1 -0.000004205 0.000007451 0.000009912 10 1 -0.000003137 -0.000006330 0.000004062 11 1 -0.000004301 -0.000001635 0.000004822 12 1 -0.000006161 0.000014734 -0.000000545 13 6 0.000064222 0.000096915 -0.000005985 14 1 -0.000012140 0.000017091 0.000031999 15 1 0.000060052 0.000005671 0.000019151 16 1 0.000002801 -0.000016732 -0.000018700 17 8 -0.000062365 -0.000012377 -0.000038458 18 6 0.000034917 0.000017764 0.000020868 19 1 0.000003784 -0.000041276 -0.000011160 20 1 -0.000035363 -0.000026588 0.000025026 21 1 0.000005659 0.000033448 -0.000009366 22 1 -0.000002498 -0.000011328 0.000006397 ------------------------------------------------------------------- Cartesian Forces: Max 0.007149513 RMS 0.001480037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003808663 RMS 0.000566534 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 6 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.73D-05 DEPred=-3.42D-05 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.8643D+00 5.8975D-01 Trust test= 7.98D-01 RLast= 1.97D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00029 0.00231 0.00889 0.01653 0.01966 Eigenvalues --- 0.02166 0.02178 0.02203 0.02217 0.02238 Eigenvalues --- 0.02353 0.02543 0.02946 0.04806 0.06362 Eigenvalues --- 0.06710 0.07165 0.07361 0.14737 0.15369 Eigenvalues --- 0.15513 0.15652 0.15963 0.16049 0.16063 Eigenvalues --- 0.16160 0.16276 0.16509 0.16569 0.17848 Eigenvalues --- 0.21992 0.22684 0.23881 0.25190 0.26264 Eigenvalues --- 0.27477 0.30664 0.31437 0.32504 0.33756 Eigenvalues --- 0.34480 0.34647 0.34770 0.35010 0.35228 Eigenvalues --- 0.35518 0.35621 0.35697 0.36319 0.39352 Eigenvalues --- 0.42710 0.44734 0.46567 0.46896 0.47199 Eigenvalues --- 0.48585 0.52264 0.56987 0.956871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.22615491D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.61562 1.61562 Iteration 1 RMS(Cart)= 0.04386134 RMS(Int)= 0.00262050 Iteration 2 RMS(Cart)= 0.00272318 RMS(Int)= 0.00000756 Iteration 3 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59806 0.00016 -0.00028 0.00009 -0.00020 2.59786 R2 2.29817 -0.00001 0.00006 0.00008 0.00014 2.29831 R3 2.87028 -0.00002 0.00010 -0.00044 -0.00033 2.86995 R4 2.69069 0.00000 -0.00096 0.00095 -0.00001 2.69068 R5 1.90534 -0.00000 -0.00004 -0.00021 -0.00026 1.90508 R6 2.65503 0.00016 -0.00045 0.00023 -0.00023 2.65480 R7 2.64175 0.00004 0.00179 -0.00153 0.00027 2.64201 R8 2.64336 0.00004 0.00129 -0.00094 0.00034 2.64370 R9 2.84279 0.00002 0.00031 -0.00028 0.00004 2.84283 R10 2.62240 -0.00000 -0.00080 0.00064 -0.00016 2.62224 R11 2.04916 -0.00001 0.00003 -0.00005 -0.00002 2.04914 R12 2.62704 -0.00003 0.00064 -0.00044 0.00020 2.62724 R13 2.04715 0.00000 -0.00004 0.00005 0.00000 2.04715 R14 2.61873 -0.00002 -0.00112 0.00087 -0.00024 2.61848 R15 2.04690 0.00000 0.00006 -0.00004 0.00002 2.04692 R16 2.04961 0.00001 0.00007 -0.00006 0.00001 2.04962 R17 2.06141 -0.00001 -0.00001 0.00009 0.00007 2.06148 R18 2.06080 -0.00002 0.00046 -0.00033 0.00013 2.06093 R19 2.06552 -0.00001 -0.00089 0.00050 -0.00039 2.06513 R20 2.06551 -0.00002 -0.00045 -0.00026 -0.00071 2.06480 R21 2.05661 0.00002 0.00130 -0.00004 0.00126 2.05787 R22 2.06317 0.00000 -0.00047 -0.00015 -0.00062 2.06255 A1 2.15709 0.00011 0.00188 -0.00154 0.00034 2.15743 A2 1.99783 -0.00006 0.00205 0.00117 0.00322 2.00105 A3 2.12826 -0.00005 -0.00395 0.00037 -0.00357 2.12469 A4 2.23755 0.00025 0.00976 -0.01000 -0.00023 2.23732 A5 2.02806 -0.00021 -0.00385 0.00412 0.00026 2.02832 A6 2.01668 -0.00012 -0.00575 0.00565 -0.00010 2.01658 A7 2.15013 0.00034 0.00731 -0.00667 0.00064 2.15077 A8 2.03315 -0.00027 -0.00596 0.00521 -0.00076 2.03239 A9 2.09990 -0.00008 -0.00134 0.00148 0.00013 2.10003 A10 2.04610 -0.00006 -0.00068 0.00038 -0.00029 2.04581 A11 2.15256 0.00025 0.00457 -0.00370 0.00089 2.15345 A12 2.08264 -0.00020 -0.00459 0.00389 -0.00069 2.08195 A13 2.13813 0.00007 0.00164 -0.00140 0.00024 2.13838 A14 2.06243 -0.00004 -0.00145 0.00120 -0.00024 2.06219 A15 2.08238 -0.00004 -0.00026 0.00025 -0.00001 2.08238 A16 2.08564 -0.00003 -0.00094 0.00089 -0.00005 2.08559 A17 2.09509 0.00002 0.00059 -0.00042 0.00018 2.09527 A18 2.10238 0.00001 0.00030 -0.00043 -0.00014 2.10225 A19 2.08162 0.00001 -0.00058 0.00045 -0.00012 2.08150 A20 2.10695 0.00000 0.00019 -0.00025 -0.00007 2.10688 A21 2.09447 -0.00001 0.00033 -0.00016 0.00017 2.09464 A22 2.11447 0.00007 0.00171 -0.00160 0.00011 2.11458 A23 2.07445 -0.00003 -0.00171 0.00140 -0.00031 2.07415 A24 2.09408 -0.00004 0.00005 0.00016 0.00021 2.09429 A25 1.92265 -0.00006 -0.00329 0.00273 -0.00055 1.92210 A26 1.94604 0.00001 0.00208 -0.00236 -0.00027 1.94577 A27 1.93985 0.00004 0.00241 -0.00132 0.00109 1.94094 A28 1.90494 -0.00000 -0.00218 0.00164 -0.00054 1.90439 A29 1.88537 0.00000 0.00032 0.00002 0.00035 1.88572 A30 1.86296 0.00000 0.00066 -0.00072 -0.00005 1.86291 A31 1.90123 -0.00001 -0.00393 -0.00114 -0.00507 1.89616 A32 1.89601 0.00000 0.00059 -0.00093 -0.00034 1.89566 A33 1.97867 0.00001 0.00568 0.00191 0.00759 1.98627 A34 1.88531 0.00000 -0.00391 -0.00099 -0.00491 1.88040 A35 1.88821 -0.00000 0.00184 0.00064 0.00248 1.89070 A36 1.91228 -0.00001 -0.00078 0.00037 -0.00042 1.91186 D1 0.09851 -0.00101 0.00759 -0.01346 -0.00587 0.09264 D2 -2.99512 0.00111 0.00356 -0.00759 -0.00403 -2.99915 D3 -3.04382 -0.00106 -0.00046 -0.00849 -0.00894 -3.05276 D4 0.14574 0.00106 -0.00449 -0.00261 -0.00710 0.13864 D5 1.66838 0.00006 0.12959 0.00994 0.13953 1.80791 D6 -2.56511 0.00006 0.12307 0.00760 0.13067 -2.43443 D7 -0.43490 0.00006 0.12631 0.00868 0.13500 -0.29990 D8 -1.47393 0.00002 0.12171 0.01482 0.13652 -1.33741 D9 0.57576 0.00002 0.11519 0.01248 0.12767 0.70343 D10 2.70598 0.00001 0.11843 0.01356 0.13199 2.83797 D11 0.78540 0.00381 -0.00000 0.00000 -0.00000 0.78540 D12 -2.36176 0.00258 0.00074 0.00388 0.00462 -2.35714 D13 -2.40389 0.00170 0.00404 -0.00587 -0.00183 -2.40572 D14 0.73213 0.00047 0.00478 -0.00199 0.00279 0.73492 D15 -3.12063 -0.00070 0.00374 -0.00103 0.00271 -3.11791 D16 0.08747 -0.00069 0.01571 -0.01128 0.00441 0.09189 D17 0.02674 0.00057 0.00299 -0.00506 -0.00207 0.02466 D18 -3.04835 0.00058 0.01495 -0.01531 -0.00037 -3.04872 D19 3.14013 0.00061 -0.00038 -0.00181 -0.00220 3.13792 D20 0.01951 0.00069 -0.00327 0.00017 -0.00310 0.01641 D21 -0.00687 -0.00057 0.00036 0.00192 0.00227 -0.00459 D22 -3.12748 -0.00050 -0.00253 0.00390 0.00138 -3.12610 D23 -0.02114 -0.00023 -0.00134 0.00256 0.00123 -0.01991 D24 -3.13889 -0.00013 0.00170 -0.00041 0.00130 -3.13759 D25 3.05672 -0.00022 -0.01240 0.01209 -0.00034 3.05638 D26 -0.06103 -0.00013 -0.00937 0.00912 -0.00027 -0.06129 D27 2.79055 -0.00003 -0.04394 0.03008 -0.01385 2.77670 D28 -1.37486 -0.00006 -0.04756 0.03245 -0.01510 -1.38997 D29 0.70146 -0.00002 -0.04374 0.02911 -0.01463 0.68683 D30 -0.28321 -0.00002 -0.03190 0.01977 -0.01214 -0.29535 D31 1.83456 -0.00005 -0.03552 0.02213 -0.01339 1.82117 D32 -2.37230 -0.00001 -0.03170 0.01879 -0.01291 -2.38521 D33 -0.00495 -0.00013 -0.00374 0.00324 -0.00051 -0.00546 D34 -3.13372 0.00004 0.00041 -0.00039 0.00002 -3.13371 D35 3.11254 -0.00023 -0.00683 0.00625 -0.00059 3.11195 D36 -0.01624 -0.00005 -0.00268 0.00262 -0.00006 -0.01630 D37 0.02559 0.00014 0.00707 -0.00646 0.00061 0.02620 D38 -3.13411 0.00020 0.00354 -0.00406 -0.00052 -3.13462 D39 -3.12887 -0.00003 0.00290 -0.00281 0.00009 -3.12879 D40 -0.00539 0.00002 -0.00063 -0.00041 -0.00104 -0.00643 D41 -0.01989 0.00020 -0.00549 0.00398 -0.00150 -0.02140 D42 3.10049 0.00013 -0.00259 0.00199 -0.00061 3.09988 D43 3.13967 0.00015 -0.00198 0.00160 -0.00038 3.13929 D44 -0.02313 0.00008 0.00092 -0.00040 0.00052 -0.02261 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.209270 0.001800 NO RMS Displacement 0.043914 0.001200 NO Predicted change in Energy=-1.770646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225114 -0.458280 0.131414 2 7 0 0.020989 0.190216 1.318331 3 6 0 1.161830 0.077753 2.162823 4 6 0 2.481015 0.085707 1.679786 5 6 0 3.507213 -0.062039 2.619068 6 6 0 3.261336 -0.188683 3.978853 7 6 0 1.950996 -0.163448 4.442797 8 6 0 0.912632 -0.043491 3.533175 9 1 0 -0.115416 -0.061554 3.878394 10 1 0 1.736804 -0.254165 5.500708 11 1 0 4.087220 -0.293725 4.671987 12 1 0 4.531513 -0.054261 2.263281 13 6 0 2.832902 0.327848 0.237344 14 1 0 3.871083 0.652187 0.153548 15 1 0 2.689548 -0.569998 -0.364917 16 1 0 2.199494 1.104057 -0.199177 17 8 0 0.498974 -1.321256 -0.327004 18 6 0 -1.492247 -0.017545 -0.580351 19 1 0 -1.216213 0.629933 -1.416086 20 1 0 -1.984307 -0.897895 -0.991122 21 1 0 -2.190282 0.525939 0.058900 22 1 0 -0.712882 0.792698 1.657102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374731 0.000000 3 C 2.517453 1.423845 0.000000 4 C 3.164888 2.488634 1.404861 0.000000 5 C 4.502855 3.729519 2.393433 1.398986 0.000000 6 C 5.199116 4.209726 2.788706 2.443338 1.387627 7 C 4.838430 3.689485 2.424715 2.824399 2.399601 8 C 3.610885 2.398996 1.398093 2.431371 2.750961 9 H 3.769521 2.576028 2.143350 3.405439 3.835276 10 H 5.720149 4.542442 3.403269 3.907532 3.387493 11 H 6.264192 5.292961 3.871925 3.417181 2.145824 12 H 5.228153 4.614924 3.373764 2.136492 1.084360 13 C 3.159221 3.015680 2.561737 1.504359 2.505857 14 H 4.244108 4.048871 3.421580 2.140699 2.592549 15 H 2.958729 3.245374 3.023735 2.157371 3.135406 16 H 2.903258 2.807814 2.776525 2.155643 3.318496 17 O 1.216215 2.284764 2.931867 3.152022 4.394824 18 C 1.518710 2.436809 3.818142 4.572274 5.935728 19 H 2.135707 3.033324 4.332273 4.852845 6.250765 20 H 2.132630 3.246347 4.560421 5.295312 6.624872 21 H 2.199053 2.566826 3.982966 4.964081 6.273885 22 H 2.032385 1.008126 2.069166 3.271289 4.411934 6 7 8 9 10 6 C 0.000000 7 C 1.390278 0.000000 8 C 2.395020 1.385642 0.000000 9 H 3.380637 2.144526 1.084613 0.000000 10 H 2.155117 1.083182 2.143556 2.469761 0.000000 11 H 1.083306 2.152429 3.381940 4.283204 2.492548 12 H 2.138833 3.379539 3.835238 4.919613 4.281506 13 C 3.801217 4.324924 3.832470 4.701218 5.407695 14 H 3.963813 4.769660 4.545138 5.502370 5.828271 15 H 4.397804 4.881072 4.316221 5.111950 5.950885 16 H 4.500514 4.818324 4.111366 4.831567 5.877716 17 O 5.239635 5.118584 4.087148 4.432799 6.052532 18 C 6.588792 6.091734 4.764998 4.666691 6.889269 19 H 7.058609 6.707249 5.429610 5.451737 7.572581 20 H 7.260882 6.749334 5.439809 5.282463 7.510321 21 H 6.752545 6.069926 4.692857 4.386201 6.756023 22 H 4.706171 3.971217 2.619381 2.453742 4.676557 11 12 13 14 15 11 H 0.000000 12 H 2.461017 0.000000 13 C 4.650346 2.671274 0.000000 14 H 4.621445 2.320821 1.090888 0.000000 15 H 5.234521 3.250576 1.090595 1.777236 0.000000 16 H 5.407915 3.583813 1.092820 1.767148 1.752165 17 O 6.238689 4.957442 2.912946 3.936563 2.316127 18 C 7.667709 6.661326 4.415295 5.454581 4.223627 19 H 8.126757 6.858733 4.384110 5.323986 4.218976 20 H 8.324618 7.332037 5.120261 6.164302 4.727004 21 H 7.833227 7.097779 5.030255 6.063418 5.019307 22 H 5.771553 5.346819 3.847646 4.826298 4.185933 16 17 18 19 20 16 H 0.000000 17 O 2.964836 0.000000 18 C 3.877142 2.393492 0.000000 19 H 3.656872 2.816932 1.092647 0.000000 20 H 4.705229 2.605182 1.088978 1.762050 0.000000 21 H 4.435195 3.285293 1.091453 1.770653 1.781089 22 H 3.467658 3.142305 2.504017 3.118385 3.389354 21 22 21 H 0.000000 22 H 2.192743 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3226468 0.7508684 0.6115485 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.7968918589 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.06D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.36D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.001996 0.010249 -0.001238 Rot= 0.999998 -0.001886 0.000200 -0.000855 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725348539 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001697236 -0.003023416 0.001978264 2 7 0.002946917 0.006923185 -0.003063616 3 6 -0.001303423 -0.007680407 0.000691232 4 6 0.000157619 0.003778747 0.000418943 5 6 -0.000039292 0.000000289 -0.000037306 6 6 -0.000027642 0.000014730 0.000039646 7 6 0.000051955 -0.000023916 0.000010622 8 6 -0.000008188 0.000048487 -0.000052209 9 1 0.000010332 -0.000002886 0.000030443 10 1 -0.000009951 0.000011744 -0.000002246 11 1 0.000004633 -0.000009904 -0.000011567 12 1 0.000006697 -0.000004446 0.000001859 13 6 0.000051993 -0.000061472 -0.000059001 14 1 -0.000014429 0.000015521 0.000009801 15 1 -0.000015408 0.000017207 0.000004813 16 1 -0.000025533 0.000019951 0.000011740 17 8 -0.000048091 0.000001299 0.000061754 18 6 0.000008434 0.000056606 -0.000162695 19 1 -0.000013805 -0.000006533 0.000015555 20 1 -0.000037515 -0.000021482 0.000030568 21 1 0.000030954 -0.000038822 0.000082565 22 1 -0.000029020 -0.000014483 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.007680407 RMS 0.001545559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003765326 RMS 0.000555961 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 6 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.69D-05 DEPred=-1.77D-05 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 1.8643D+00 9.8898D-01 Trust test= 9.56D-01 RLast= 3.30D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00030 0.00229 0.00888 0.01654 0.01970 Eigenvalues --- 0.02168 0.02177 0.02203 0.02218 0.02239 Eigenvalues --- 0.02354 0.02514 0.02979 0.04873 0.06383 Eigenvalues --- 0.06739 0.07164 0.07372 0.14753 0.15369 Eigenvalues --- 0.15564 0.15678 0.15963 0.16051 0.16057 Eigenvalues --- 0.16167 0.16276 0.16500 0.16571 0.17929 Eigenvalues --- 0.21989 0.22686 0.23872 0.25175 0.26215 Eigenvalues --- 0.27468 0.30488 0.31436 0.32508 0.33763 Eigenvalues --- 0.34476 0.34648 0.34773 0.35009 0.35211 Eigenvalues --- 0.35517 0.35621 0.35688 0.36318 0.39339 Eigenvalues --- 0.42700 0.44612 0.46571 0.46899 0.47198 Eigenvalues --- 0.48532 0.52236 0.56804 0.957021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.42771140D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95734 0.00731 0.03536 Iteration 1 RMS(Cart)= 0.00122815 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59786 0.00001 0.00000 0.00012 0.00012 2.59798 R2 2.29831 -0.00005 -0.00000 -0.00009 -0.00010 2.29822 R3 2.86995 0.00002 0.00002 0.00020 0.00022 2.87016 R4 2.69068 0.00000 -0.00002 0.00002 0.00000 2.69068 R5 1.90508 0.00001 0.00001 0.00002 0.00003 1.90511 R6 2.65480 0.00001 -0.00000 0.00010 0.00010 2.65490 R7 2.64201 -0.00001 0.00003 -0.00009 -0.00006 2.64195 R8 2.64370 -0.00004 0.00001 -0.00013 -0.00011 2.64359 R9 2.84283 0.00003 0.00001 0.00012 0.00013 2.84296 R10 2.62224 0.00001 -0.00001 0.00006 0.00005 2.62229 R11 2.04914 0.00001 0.00000 0.00002 0.00002 2.04916 R12 2.62724 -0.00003 0.00001 -0.00008 -0.00008 2.62717 R13 2.04715 -0.00000 -0.00000 -0.00001 -0.00001 2.04714 R14 2.61848 0.00003 -0.00001 0.00010 0.00008 2.61857 R15 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R16 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R17 2.06148 -0.00001 -0.00000 -0.00002 -0.00002 2.06146 R18 2.06093 -0.00001 0.00000 -0.00006 -0.00005 2.06087 R19 2.06513 0.00002 -0.00000 0.00006 0.00005 2.06518 R20 2.06480 -0.00002 0.00002 -0.00011 -0.00009 2.06472 R21 2.05787 0.00002 -0.00003 0.00005 0.00003 2.05789 R22 2.06255 0.00001 0.00002 0.00004 0.00006 2.06261 A1 2.15743 0.00001 0.00003 0.00001 0.00003 2.15747 A2 2.00105 -0.00006 -0.00009 -0.00033 -0.00042 2.00063 A3 2.12469 0.00005 0.00007 0.00032 0.00039 2.12508 A4 2.23732 -0.00005 0.00022 -0.00023 -0.00001 2.23731 A5 2.02832 -0.00008 -0.00010 -0.00001 -0.00011 2.02821 A6 2.01658 0.00005 -0.00012 0.00023 0.00011 2.01669 A7 2.15077 -0.00005 0.00013 -0.00029 -0.00015 2.15061 A8 2.03239 0.00007 -0.00010 0.00032 0.00023 2.03261 A9 2.10003 -0.00002 -0.00004 -0.00004 -0.00007 2.09996 A10 2.04581 0.00001 -0.00000 0.00007 0.00007 2.04587 A11 2.15345 -0.00003 0.00006 -0.00017 -0.00010 2.15334 A12 2.08195 0.00002 -0.00007 0.00012 0.00005 2.08200 A13 2.13838 0.00000 0.00003 -0.00004 -0.00001 2.13836 A14 2.06219 0.00001 -0.00002 0.00006 0.00004 2.06223 A15 2.08238 -0.00001 -0.00001 -0.00002 -0.00003 2.08235 A16 2.08559 -0.00001 -0.00002 -0.00001 -0.00003 2.08557 A17 2.09527 -0.00001 0.00001 -0.00005 -0.00005 2.09522 A18 2.10225 0.00002 0.00001 0.00007 0.00008 2.10232 A19 2.08150 0.00001 -0.00001 0.00005 0.00004 2.08154 A20 2.10688 0.00001 0.00001 0.00005 0.00006 2.10694 A21 2.09464 -0.00002 -0.00000 -0.00010 -0.00010 2.09455 A22 2.11458 -0.00000 0.00003 -0.00004 -0.00000 2.11457 A23 2.07415 0.00003 -0.00002 0.00023 0.00021 2.07436 A24 2.09429 -0.00003 -0.00001 -0.00020 -0.00021 2.09408 A25 1.92210 -0.00000 -0.00005 0.00003 -0.00001 1.92208 A26 1.94577 0.00001 0.00006 0.00004 0.00010 1.94587 A27 1.94094 -0.00004 0.00001 -0.00028 -0.00027 1.94067 A28 1.90439 0.00002 -0.00002 0.00026 0.00024 1.90463 A29 1.88572 0.00001 -0.00001 -0.00006 -0.00007 1.88565 A30 1.86291 0.00001 0.00002 0.00001 0.00003 1.86293 A31 1.89616 0.00005 0.00013 0.00072 0.00085 1.89701 A32 1.89566 0.00002 0.00003 0.00006 0.00008 1.89575 A33 1.98627 -0.00015 -0.00020 -0.00123 -0.00143 1.98483 A34 1.88040 0.00002 0.00012 0.00048 0.00061 1.88101 A35 1.89070 0.00005 -0.00007 0.00042 0.00035 1.89105 A36 1.91186 0.00001 0.00000 -0.00034 -0.00034 1.91152 D1 0.09264 -0.00102 0.00042 -0.00038 0.00003 0.09267 D2 -2.99915 0.00107 0.00025 0.00004 0.00029 -2.99885 D3 -3.05276 -0.00107 0.00037 -0.00131 -0.00094 -3.05370 D4 0.13864 0.00103 0.00020 -0.00088 -0.00068 0.13796 D5 1.80791 0.00000 -0.00312 0.00019 -0.00292 1.80499 D6 -2.43443 0.00007 -0.00288 0.00119 -0.00169 -2.43612 D7 -0.29990 -0.00000 -0.00300 -0.00004 -0.00303 -0.30293 D8 -1.33741 -0.00004 -0.00316 -0.00071 -0.00387 -1.34128 D9 0.70343 0.00002 -0.00293 0.00029 -0.00264 0.70079 D10 2.83797 -0.00005 -0.00304 -0.00095 -0.00398 2.83398 D11 0.78540 0.00377 0.00000 0.00000 0.00000 0.78540 D12 -2.35714 0.00247 -0.00018 -0.00031 -0.00049 -2.35764 D13 -2.40572 0.00168 0.00017 -0.00043 -0.00026 -2.40598 D14 0.73492 0.00039 -0.00001 -0.00074 -0.00075 0.73417 D15 -3.11791 -0.00075 -0.00003 0.00017 0.00013 -3.11778 D16 0.09189 -0.00079 0.00016 -0.00022 -0.00007 0.09182 D17 0.02466 0.00060 0.00015 0.00049 0.00064 0.02531 D18 -3.04872 0.00056 0.00034 0.00010 0.00044 -3.04828 D19 3.13792 0.00064 0.00009 -0.00019 -0.00010 3.13782 D20 0.01641 0.00073 0.00006 0.00003 0.00009 0.01650 D21 -0.00459 -0.00061 -0.00009 -0.00049 -0.00058 -0.00517 D22 -3.12610 -0.00052 -0.00011 -0.00027 -0.00038 -3.12649 D23 -0.01991 -0.00024 -0.00008 -0.00031 -0.00039 -0.02030 D24 -3.13759 -0.00015 -0.00002 -0.00029 -0.00031 -3.13790 D25 3.05638 -0.00020 -0.00026 0.00005 -0.00020 3.05618 D26 -0.06129 -0.00012 -0.00019 0.00007 -0.00012 -0.06142 D27 2.77670 0.00001 -0.00037 -0.00018 -0.00055 2.77615 D28 -1.38997 0.00003 -0.00040 0.00020 -0.00019 -1.39016 D29 0.68683 0.00002 -0.00033 0.00006 -0.00028 0.68656 D30 -0.29535 -0.00004 -0.00018 -0.00058 -0.00076 -0.29611 D31 1.82117 -0.00001 -0.00021 -0.00019 -0.00040 1.82077 D32 -2.38521 -0.00002 -0.00014 -0.00034 -0.00048 -2.38570 D33 -0.00546 -0.00012 -0.00006 0.00011 0.00005 -0.00541 D34 -3.13371 0.00004 0.00001 -0.00011 -0.00010 -3.13381 D35 3.11195 -0.00021 -0.00012 0.00010 -0.00003 3.11192 D36 -0.01630 -0.00005 -0.00006 -0.00012 -0.00018 -0.01648 D37 0.02620 0.00013 0.00013 -0.00009 0.00004 0.02624 D38 -3.13462 0.00020 0.00010 0.00020 0.00030 -3.13432 D39 -3.12879 -0.00003 0.00006 0.00013 0.00019 -3.12860 D40 -0.00643 0.00004 0.00003 0.00042 0.00045 -0.00597 D41 -0.02140 0.00024 -0.00006 0.00028 0.00023 -0.02117 D42 3.09988 0.00014 -0.00003 0.00006 0.00003 3.09992 D43 3.13929 0.00016 -0.00003 -0.00001 -0.00004 3.13925 D44 -0.02261 0.00007 -0.00000 -0.00023 -0.00023 -0.02284 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006508 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-3.604974D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224562 -0.458123 0.130752 2 7 0 0.021268 0.190379 1.317794 3 6 0 1.161832 0.077755 2.162641 4 6 0 2.481141 0.085537 1.679794 5 6 0 3.507186 -0.062496 2.619109 6 6 0 3.261165 -0.188820 3.978925 7 6 0 1.950830 -0.163002 4.442728 8 6 0 0.912527 -0.042844 3.532997 9 1 0 -0.115472 -0.060452 3.878383 10 1 0 1.736455 -0.253171 5.500648 11 1 0 4.086986 -0.294200 4.672075 12 1 0 4.531532 -0.055148 2.263418 13 6 0 2.833144 0.327574 0.237290 14 1 0 3.871185 0.652348 0.153597 15 1 0 2.689966 -0.570272 -0.364965 16 1 0 2.199484 1.103668 -0.199138 17 8 0 0.499479 -1.321196 -0.327425 18 6 0 -1.492293 -0.017673 -0.580368 19 1 0 -1.217997 0.632730 -1.414343 20 1 0 -1.983295 -0.897861 -0.992783 21 1 0 -2.190679 0.522496 0.061360 22 1 0 -0.712793 0.792771 1.656363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374793 0.000000 3 C 2.517504 1.423846 0.000000 4 C 3.164794 2.488577 1.404912 0.000000 5 C 4.502709 3.729477 2.393475 1.398927 0.000000 6 C 5.199159 4.209792 2.788754 2.443300 1.387654 7 C 4.838653 3.689621 2.424722 2.824324 2.399569 8 C 3.611191 2.399137 1.398060 2.431336 2.750970 9 H 3.770250 2.576476 2.143450 3.405511 3.835287 10 H 5.720435 4.542562 3.403232 3.907455 3.387493 11 H 6.264178 5.293022 3.871968 3.417117 2.145815 12 H 5.227914 4.614865 3.373825 2.136472 1.084368 13 C 3.158834 3.015454 2.561771 1.504428 2.505903 14 H 4.243678 4.048535 3.421550 2.140741 2.592730 15 H 2.958510 3.245338 3.023893 2.157483 3.135345 16 H 2.902415 2.807099 2.776188 2.155529 3.318515 17 O 1.216165 2.284796 2.931929 3.151953 4.394621 18 C 1.518825 2.436631 3.818061 4.572435 5.935778 19 H 2.136397 3.032495 4.332020 4.853527 6.251354 20 H 2.132802 3.246738 4.560741 5.295369 6.624876 21 H 2.198191 2.565470 3.981521 4.963483 6.272955 22 H 2.032387 1.008142 2.069247 3.271382 4.412095 6 7 8 9 10 6 C 0.000000 7 C 1.390236 0.000000 8 C 2.395050 1.385685 0.000000 9 H 3.380572 2.144437 1.084612 0.000000 10 H 2.155115 1.083181 2.143535 2.469517 0.000000 11 H 1.083302 2.152435 3.381992 4.283135 2.492632 12 H 2.138847 3.379504 3.835255 4.919633 4.281510 13 C 3.801275 4.324910 3.832449 4.701325 5.407673 14 H 3.963940 4.769612 4.545030 5.502322 5.828206 15 H 4.397858 4.881199 4.316431 5.112377 5.951063 16 H 4.500434 4.818008 4.110910 4.831188 5.877327 17 O 5.239641 5.118808 4.087499 4.433561 6.052868 18 C 6.588764 6.091610 4.764826 4.666683 6.889051 19 H 7.058695 6.706708 5.428785 5.450597 7.571704 20 H 7.261197 6.749974 5.440544 5.283775 7.511112 21 H 6.750992 6.067816 4.690603 4.383603 6.753510 22 H 4.706395 3.971426 2.619479 2.454008 4.676680 11 12 13 14 15 11 H 0.000000 12 H 2.460974 0.000000 13 C 4.650380 2.671365 0.000000 14 H 4.621598 2.321196 1.090877 0.000000 15 H 5.234468 3.250403 1.090568 1.777353 0.000000 16 H 5.407903 3.584060 1.092848 1.767115 1.752183 17 O 6.238584 4.957096 2.912617 3.936326 2.315930 18 C 7.667658 6.661456 4.415560 5.454771 4.224104 19 H 8.126901 6.859751 4.385517 5.325278 4.221443 20 H 8.324863 7.331847 5.119849 6.163787 4.726609 21 H 7.831651 7.097243 5.030680 6.063956 5.019620 22 H 5.771820 5.347001 3.847576 4.826062 4.185979 16 17 18 19 20 16 H 0.000000 17 O 2.964193 0.000000 18 C 3.877106 2.393807 0.000000 19 H 3.657551 2.819387 1.092601 0.000000 20 H 4.704426 2.605010 1.088991 1.762414 0.000000 21 H 4.436118 3.284403 1.091485 1.770865 1.780910 22 H 3.467116 3.142272 2.503479 3.116100 3.389748 21 22 21 H 0.000000 22 H 2.191171 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225630 0.7508870 0.6115432 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.7968371545 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.06D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.36D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000395 0.000023 -0.000447 Rot= 1.000000 0.000026 0.000034 0.000028 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725348921 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001796896 -0.003040564 0.002015060 2 7 0.002961611 0.006911255 -0.003056996 3 6 -0.001269096 -0.007607421 0.000652856 4 6 0.000130914 0.003736391 0.000367348 5 6 -0.000015603 0.000007564 -0.000011140 6 6 -0.000008753 -0.000002123 0.000017292 7 6 0.000019975 0.000001528 0.000005222 8 6 -0.000006182 0.000013561 -0.000022706 9 1 0.000001406 -0.000000586 0.000010943 10 1 -0.000004810 0.000003026 -0.000001591 11 1 0.000002970 -0.000003061 -0.000004294 12 1 0.000001143 -0.000000956 0.000001525 13 6 0.000015408 -0.000011289 -0.000010017 14 1 -0.000003974 0.000001802 0.000005879 15 1 -0.000004967 0.000007712 0.000000805 16 1 -0.000010581 0.000005755 0.000003118 17 8 -0.000008805 -0.000006041 0.000014695 18 6 0.000004432 0.000017699 -0.000005277 19 1 -0.000000001 -0.000006057 0.000005045 20 1 0.000000645 -0.000004779 0.000003375 21 1 -0.000002101 -0.000001563 -0.000000378 22 1 -0.000006733 -0.000021853 0.000009238 ------------------------------------------------------------------- Cartesian Forces: Max 0.007607421 RMS 0.001539593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003767033 RMS 0.000555559 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 6 out of 41 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= -3.83D-07 DEPred=-3.60D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.26D-03 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00030 0.00232 0.00867 0.01666 0.01989 Eigenvalues --- 0.02157 0.02185 0.02200 0.02216 0.02236 Eigenvalues --- 0.02353 0.02574 0.03004 0.04501 0.06332 Eigenvalues --- 0.06643 0.07169 0.07414 0.14941 0.15035 Eigenvalues --- 0.15422 0.15843 0.15964 0.16047 0.16062 Eigenvalues --- 0.16171 0.16264 0.16511 0.16569 0.17946 Eigenvalues --- 0.21970 0.22705 0.23899 0.25168 0.26006 Eigenvalues --- 0.27458 0.30186 0.31440 0.32508 0.33713 Eigenvalues --- 0.34473 0.34636 0.34782 0.35011 0.35195 Eigenvalues --- 0.35517 0.35621 0.35677 0.36322 0.39444 Eigenvalues --- 0.42746 0.44493 0.46569 0.46931 0.47199 Eigenvalues --- 0.48477 0.52193 0.56677 0.956361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.06997278D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10353 -0.06971 -0.01349 -0.02033 Iteration 1 RMS(Cart)= 0.00087177 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59798 0.00000 0.00001 -0.00000 0.00001 2.59799 R2 2.29822 -0.00001 -0.00001 -0.00001 -0.00001 2.29820 R3 2.87016 -0.00000 0.00001 0.00001 0.00002 2.87018 R4 2.69068 -0.00002 0.00001 -0.00005 -0.00003 2.69064 R5 1.90511 -0.00000 -0.00001 -0.00001 -0.00002 1.90509 R6 2.65490 0.00000 0.00001 0.00003 0.00004 2.65494 R7 2.64195 -0.00001 -0.00002 -0.00001 -0.00003 2.64192 R8 2.64359 -0.00001 -0.00002 -0.00004 -0.00005 2.64354 R9 2.84296 0.00000 0.00001 0.00000 0.00001 2.84297 R10 2.62229 0.00001 0.00001 0.00002 0.00003 2.62232 R11 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R12 2.62717 -0.00001 -0.00001 -0.00003 -0.00004 2.62712 R13 2.04714 -0.00000 -0.00000 -0.00000 -0.00000 2.04714 R14 2.61857 0.00001 0.00001 0.00003 0.00005 2.61861 R15 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04691 R16 2.04962 0.00000 -0.00000 0.00001 0.00001 2.04963 R17 2.06146 -0.00000 0.00000 -0.00002 -0.00001 2.06144 R18 2.06087 -0.00001 -0.00001 -0.00002 -0.00002 2.06085 R19 2.06518 0.00001 0.00000 0.00003 0.00004 2.06522 R20 2.06472 -0.00001 -0.00003 -0.00001 -0.00004 2.06468 R21 2.05789 0.00000 0.00003 0.00000 0.00003 2.05793 R22 2.06261 0.00000 -0.00001 -0.00001 -0.00001 2.06259 A1 2.15747 -0.00001 -0.00001 0.00000 -0.00000 2.15746 A2 2.00063 -0.00000 0.00004 0.00001 0.00005 2.00068 A3 2.12508 0.00001 -0.00003 -0.00002 -0.00005 2.12503 A4 2.23731 -0.00004 -0.00013 0.00012 -0.00001 2.23729 A5 2.02821 -0.00007 0.00005 -0.00007 -0.00002 2.02819 A6 2.01669 0.00003 0.00008 -0.00007 0.00001 2.01670 A7 2.15061 -0.00000 -0.00009 0.00010 0.00001 2.15063 A8 2.03261 0.00001 0.00007 -0.00005 0.00003 2.03264 A9 2.09996 -0.00001 0.00001 -0.00005 -0.00004 2.09992 A10 2.04587 -0.00000 0.00001 0.00001 0.00002 2.04589 A11 2.15334 0.00000 -0.00004 -0.00002 -0.00005 2.15329 A12 2.08200 0.00000 0.00004 -0.00001 0.00003 2.08203 A13 2.13836 0.00000 -0.00001 0.00004 0.00002 2.13839 A14 2.06223 0.00000 0.00001 -0.00001 0.00001 2.06224 A15 2.08235 -0.00001 0.00000 -0.00003 -0.00003 2.08232 A16 2.08557 -0.00001 0.00001 -0.00004 -0.00003 2.08553 A17 2.09522 -0.00000 -0.00001 -0.00002 -0.00003 2.09519 A18 2.10232 0.00001 -0.00000 0.00006 0.00006 2.10238 A19 2.08154 0.00000 0.00001 0.00000 0.00001 2.08155 A20 2.10694 0.00001 0.00000 0.00004 0.00004 2.10699 A21 2.09455 -0.00001 -0.00001 -0.00004 -0.00005 2.09449 A22 2.11457 0.00000 -0.00002 0.00004 0.00002 2.11459 A23 2.07436 0.00001 0.00003 0.00006 0.00010 2.07445 A24 2.09408 -0.00001 -0.00002 -0.00010 -0.00011 2.09396 A25 1.92208 -0.00000 0.00002 -0.00005 -0.00003 1.92206 A26 1.94587 0.00001 -0.00002 0.00009 0.00007 1.94594 A27 1.94067 -0.00001 -0.00002 -0.00012 -0.00014 1.94053 A28 1.90463 0.00001 0.00003 0.00007 0.00011 1.90474 A29 1.88565 0.00001 0.00000 0.00001 0.00001 1.88566 A30 1.86293 0.00000 -0.00001 -0.00001 -0.00001 1.86292 A31 1.89701 -0.00000 -0.00003 -0.00004 -0.00007 1.89694 A32 1.89575 -0.00001 -0.00001 -0.00006 -0.00007 1.89568 A33 1.98483 0.00000 0.00004 0.00009 0.00012 1.98496 A34 1.88101 0.00000 -0.00005 -0.00001 -0.00006 1.88095 A35 1.89105 0.00000 0.00010 0.00000 0.00010 1.89115 A36 1.91152 -0.00000 -0.00004 0.00001 -0.00003 1.91149 D1 0.09267 -0.00103 -0.00029 0.00029 0.00000 0.09267 D2 -2.99885 0.00106 -0.00015 0.00078 0.00063 -2.99823 D3 -3.05370 -0.00104 -0.00039 0.00023 -0.00016 -3.05386 D4 0.13796 0.00105 -0.00025 0.00071 0.00046 0.13842 D5 1.80499 0.00001 0.00279 0.00011 0.00290 1.80788 D6 -2.43612 0.00001 0.00270 0.00005 0.00274 -2.43338 D7 -0.30293 0.00000 0.00266 0.00008 0.00274 -0.30019 D8 -1.34128 -0.00000 0.00268 0.00005 0.00273 -1.33855 D9 0.70079 -0.00000 0.00260 -0.00001 0.00258 0.70338 D10 2.83398 -0.00000 0.00256 0.00001 0.00257 2.83656 D11 0.78540 0.00377 0.00000 0.00000 0.00000 0.78540 D12 -2.35764 0.00248 0.00010 -0.00044 -0.00035 -2.35798 D13 -2.40598 0.00168 -0.00014 -0.00048 -0.00062 -2.40660 D14 0.73417 0.00040 -0.00004 -0.00092 -0.00096 0.73320 D15 -3.11778 -0.00074 0.00006 -0.00019 -0.00013 -3.11791 D16 0.09182 -0.00078 -0.00006 0.00005 -0.00001 0.09181 D17 0.02531 0.00059 -0.00004 0.00027 0.00023 0.02554 D18 -3.04828 0.00055 -0.00016 0.00051 0.00035 -3.04793 D19 3.13782 0.00064 -0.00008 0.00023 0.00015 3.13796 D20 0.01650 0.00073 -0.00005 0.00018 0.00012 0.01663 D21 -0.00517 -0.00060 0.00001 -0.00020 -0.00019 -0.00536 D22 -3.12649 -0.00051 0.00004 -0.00025 -0.00021 -3.12670 D23 -0.02030 -0.00023 0.00002 -0.00012 -0.00010 -0.02040 D24 -3.13790 -0.00015 -0.00001 -0.00008 -0.00009 -3.13798 D25 3.05618 -0.00020 0.00012 -0.00034 -0.00022 3.05596 D26 -0.06142 -0.00011 0.00010 -0.00030 -0.00020 -0.06162 D27 2.77615 0.00001 0.00003 0.00001 0.00004 2.77619 D28 -1.39016 0.00002 0.00007 0.00014 0.00020 -1.38996 D29 0.68656 0.00002 0.00003 0.00011 0.00014 0.68669 D30 -0.29611 -0.00002 -0.00009 0.00025 0.00016 -0.29594 D31 1.82077 -0.00001 -0.00005 0.00038 0.00033 1.82110 D32 -2.38570 -0.00002 -0.00009 0.00035 0.00026 -2.38544 D33 -0.00541 -0.00012 0.00004 -0.00012 -0.00008 -0.00549 D34 -3.13381 0.00004 -0.00001 -0.00004 -0.00005 -3.13386 D35 3.11192 -0.00021 0.00006 -0.00016 -0.00009 3.11183 D36 -0.01648 -0.00005 0.00001 -0.00008 -0.00007 -0.01654 D37 0.02624 0.00013 -0.00006 0.00019 0.00013 0.02637 D38 -3.13432 0.00020 -0.00003 0.00020 0.00017 -3.13415 D39 -3.12860 -0.00004 -0.00001 0.00011 0.00010 -3.12850 D40 -0.00597 0.00004 0.00002 0.00012 0.00014 -0.00584 D41 -0.02117 0.00023 0.00004 -0.00004 0.00000 -0.02117 D42 3.09992 0.00014 0.00002 0.00001 0.00003 3.09995 D43 3.13925 0.00016 0.00001 -0.00004 -0.00004 3.13922 D44 -0.02284 0.00007 -0.00002 0.00001 -0.00001 -0.02285 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004035 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-4.079135D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224445 -0.457960 0.130565 2 7 0 0.021298 0.190283 1.317770 3 6 0 1.161826 0.077514 2.162616 4 6 0 2.481177 0.085472 1.679824 5 6 0 3.507187 -0.062574 2.619135 6 6 0 3.261170 -0.188968 3.978961 7 6 0 1.950847 -0.163106 4.442730 8 6 0 0.912534 -0.042992 3.532966 9 1 0 -0.115431 -0.060553 3.878464 10 1 0 1.736406 -0.253167 5.500644 11 1 0 4.087015 -0.294403 4.672073 12 1 0 4.531545 -0.055171 2.263474 13 6 0 2.833158 0.327868 0.237368 14 1 0 3.871186 0.652681 0.153769 15 1 0 2.689858 -0.569740 -0.365190 16 1 0 2.199454 1.104153 -0.198706 17 8 0 0.499658 -1.320885 -0.327771 18 6 0 -1.492280 -0.017620 -0.580457 19 1 0 -1.217876 0.630629 -1.416047 20 1 0 -1.984497 -0.898190 -0.990648 21 1 0 -2.189662 0.524615 0.060607 22 1 0 -0.713039 0.792114 1.656705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374796 0.000000 3 C 2.517482 1.423828 0.000000 4 C 3.164793 2.488588 1.404933 0.000000 5 C 4.502709 3.729465 2.393481 1.398899 0.000000 6 C 5.199233 4.209814 2.788793 2.443304 1.387670 7 C 4.838761 3.689637 2.424741 2.824303 2.399541 8 C 3.611268 2.399128 1.398044 2.431312 2.750944 9 H 3.770486 2.576581 2.143498 3.405542 3.835267 10 H 5.720545 4.542541 3.403223 3.907432 3.387489 11 H 6.264243 5.293044 3.872005 3.417100 2.145809 12 H 5.227905 4.614860 3.373838 2.136454 1.084370 13 C 3.158777 3.015419 2.561759 1.504436 2.505908 14 H 4.243614 4.048499 3.421537 2.140723 2.592704 15 H 2.958282 3.245180 3.023842 2.157529 3.135512 16 H 2.902396 2.806995 2.776058 2.155448 3.318380 17 O 1.216157 2.284789 2.931896 3.151936 4.394637 18 C 1.518833 2.436679 3.818086 4.572511 5.935830 19 H 2.136337 3.033679 4.333099 4.854339 6.252155 20 H 2.132769 3.246040 4.560090 5.295400 6.624755 21 H 2.198278 2.565265 3.981308 4.963008 6.272555 22 H 2.032366 1.008132 2.069232 3.271528 4.412150 6 7 8 9 10 6 C 0.000000 7 C 1.390214 0.000000 8 C 2.395059 1.385710 0.000000 9 H 3.380536 2.144393 1.084615 0.000000 10 H 2.155120 1.083180 2.143524 2.469387 0.000000 11 H 1.083301 2.152452 3.382026 4.283113 2.492708 12 H 2.138844 3.379469 3.835231 4.919615 4.281504 13 C 3.801294 4.324881 3.832402 4.701344 5.407638 14 H 3.963911 4.769528 4.544948 5.502288 5.828115 15 H 4.398071 4.881350 4.316476 5.112486 5.951243 16 H 4.500256 4.817746 4.110655 4.830999 5.877017 17 O 5.239764 5.118992 4.087636 4.433868 6.053098 18 C 6.588849 6.091690 4.764874 4.666854 6.889099 19 H 7.059724 6.707912 5.430022 5.452060 7.572945 20 H 7.260649 6.748991 5.439415 5.282356 7.509863 21 H 6.750872 6.067930 4.690744 4.384163 6.753737 22 H 4.706350 3.971230 2.619207 2.453648 4.676352 11 12 13 14 15 11 H 0.000000 12 H 2.460932 0.000000 13 C 4.650375 2.671394 0.000000 14 H 4.621539 2.321203 1.090869 0.000000 15 H 5.234680 3.250610 1.090555 1.777404 0.000000 16 H 5.407710 3.583994 1.092867 1.767131 1.752178 17 O 6.238689 4.957086 2.912558 3.936248 2.315728 18 C 7.667738 6.661518 4.415610 5.454828 4.223914 19 H 8.127899 6.860396 4.385923 5.325726 4.220849 20 H 8.324315 7.332039 5.120648 6.164731 4.727438 21 H 7.831544 7.096717 5.029779 6.062916 5.018827 22 H 5.771783 5.347123 3.847799 4.826321 4.185978 16 17 18 19 20 16 H 0.000000 17 O 2.964249 0.000000 18 C 3.877242 2.393776 0.000000 19 H 3.658454 2.818275 1.092582 0.000000 20 H 4.705528 2.605590 1.089008 1.762373 0.000000 21 H 4.434799 3.284684 1.091477 1.770907 1.780899 22 H 3.467353 3.142220 2.503553 3.118131 3.388541 21 22 21 H 0.000000 22 H 2.190776 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3226509 0.7508731 0.6115271 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.7968239943 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.06D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.35D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000106 0.000163 -0.000105 Rot= 1.000000 -0.000037 0.000009 -0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725348976 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001812009 -0.003040738 0.002027172 2 7 0.002966300 0.006898157 -0.003060700 3 6 -0.001261348 -0.007581054 0.000659672 4 6 0.000112448 0.003731140 0.000352633 5 6 -0.000002570 0.000000923 0.000001276 6 6 -0.000000343 -0.000000410 0.000003617 7 6 0.000001145 0.000000519 -0.000000482 8 6 0.000001192 0.000004451 0.000001315 9 1 -0.000000938 -0.000000671 0.000001385 10 1 -0.000001602 -0.000000128 -0.000000242 11 1 0.000000255 -0.000000263 -0.000000591 12 1 -0.000000330 0.000000092 -0.000000021 13 6 -0.000001497 0.000005795 0.000001122 14 1 -0.000000095 -0.000001179 0.000000281 15 1 0.000000378 0.000001179 -0.000000671 16 1 -0.000000458 0.000000076 -0.000000180 17 8 -0.000000415 -0.000007416 0.000003411 18 6 0.000007931 0.000001832 -0.000001282 19 1 -0.000000549 -0.000001450 0.000002919 20 1 -0.000001464 -0.000001401 -0.000000210 21 1 -0.000000905 0.000000649 -0.000000218 22 1 -0.000005125 -0.000010103 0.000009797 ------------------------------------------------------------------- Cartesian Forces: Max 0.007581054 RMS 0.001537154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003764235 RMS 0.000555117 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 6 out of 41 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= -5.46D-08 DEPred=-4.08D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 6.87D-03 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00030 0.00233 0.00631 0.01648 0.01996 Eigenvalues --- 0.02105 0.02173 0.02199 0.02216 0.02238 Eigenvalues --- 0.02345 0.02439 0.03087 0.04362 0.06450 Eigenvalues --- 0.06793 0.07172 0.07419 0.15035 0.15255 Eigenvalues --- 0.15426 0.15835 0.15964 0.16047 0.16060 Eigenvalues --- 0.16171 0.16317 0.16540 0.16653 0.17952 Eigenvalues --- 0.21958 0.22659 0.23912 0.25184 0.26114 Eigenvalues --- 0.27446 0.30081 0.31461 0.32585 0.33705 Eigenvalues --- 0.34467 0.34621 0.34783 0.35000 0.35199 Eigenvalues --- 0.35517 0.35621 0.35676 0.36320 0.39336 Eigenvalues --- 0.42744 0.44587 0.46600 0.46975 0.47198 Eigenvalues --- 0.48492 0.52316 0.56582 0.958621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.67570079D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.75101 -0.65590 -0.10179 0.00414 0.00254 Iteration 1 RMS(Cart)= 0.00037173 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59799 0.00000 0.00002 -0.00000 0.00001 2.59800 R2 2.29820 0.00000 -0.00002 0.00002 -0.00000 2.29820 R3 2.87018 -0.00000 0.00003 -0.00004 -0.00000 2.87018 R4 2.69064 -0.00002 -0.00003 -0.00003 -0.00006 2.69058 R5 1.90509 0.00000 -0.00001 0.00001 -0.00000 1.90509 R6 2.65494 0.00000 0.00004 -0.00001 0.00003 2.65496 R7 2.64192 -0.00000 -0.00003 0.00002 -0.00000 2.64192 R8 2.64354 0.00000 -0.00005 0.00003 -0.00002 2.64352 R9 2.84297 0.00000 0.00002 -0.00001 0.00002 2.84299 R10 2.62232 0.00000 0.00003 -0.00001 0.00002 2.62233 R11 2.04916 -0.00000 0.00000 -0.00000 0.00000 2.04916 R12 2.62712 0.00000 -0.00004 0.00002 -0.00002 2.62710 R13 2.04714 -0.00000 -0.00000 0.00000 -0.00000 2.04714 R14 2.61861 -0.00000 0.00004 -0.00003 0.00002 2.61863 R15 2.04691 -0.00000 -0.00000 0.00000 -0.00000 2.04691 R16 2.04963 0.00000 0.00000 0.00000 0.00001 2.04963 R17 2.06144 -0.00000 -0.00001 0.00001 -0.00001 2.06144 R18 2.06085 -0.00000 -0.00002 0.00002 -0.00001 2.06084 R19 2.06522 0.00000 0.00003 -0.00003 0.00001 2.06523 R20 2.06468 -0.00000 -0.00003 0.00001 -0.00002 2.06466 R21 2.05793 0.00000 0.00002 -0.00000 0.00002 2.05794 R22 2.06259 0.00000 -0.00000 0.00000 -0.00000 2.06259 A1 2.15746 -0.00000 0.00000 0.00001 0.00001 2.15747 A2 2.00068 -0.00000 -0.00002 0.00003 0.00001 2.00069 A3 2.12503 0.00000 0.00002 -0.00004 -0.00002 2.12501 A4 2.23729 -0.00003 0.00001 -0.00000 0.00000 2.23730 A5 2.02819 -0.00007 -0.00004 0.00003 -0.00001 2.02818 A6 2.01670 0.00002 0.00001 -0.00004 -0.00003 2.01667 A7 2.15063 -0.00000 0.00000 0.00000 0.00001 2.15063 A8 2.03264 0.00000 0.00004 -0.00002 0.00002 2.03266 A9 2.09992 -0.00000 -0.00004 0.00002 -0.00002 2.09989 A10 2.04589 -0.00001 0.00002 -0.00002 -0.00000 2.04589 A11 2.15329 0.00001 -0.00005 0.00003 -0.00002 2.15327 A12 2.08203 -0.00000 0.00003 -0.00002 0.00001 2.08204 A13 2.13839 0.00000 0.00002 0.00000 0.00002 2.13841 A14 2.06224 0.00000 0.00001 -0.00001 -0.00001 2.06223 A15 2.08232 -0.00000 -0.00003 0.00001 -0.00002 2.08230 A16 2.08553 -0.00000 -0.00003 0.00001 -0.00002 2.08552 A17 2.09519 0.00000 -0.00003 0.00001 -0.00001 2.09518 A18 2.10238 0.00000 0.00006 -0.00002 0.00003 2.10242 A19 2.08155 0.00000 0.00001 -0.00001 0.00000 2.08156 A20 2.10699 0.00000 0.00004 -0.00001 0.00003 2.10701 A21 2.09449 -0.00000 -0.00005 0.00002 -0.00003 2.09446 A22 2.11459 -0.00000 0.00001 0.00000 0.00001 2.11461 A23 2.07445 -0.00000 0.00009 -0.00005 0.00004 2.07449 A24 2.09396 0.00000 -0.00011 0.00005 -0.00005 2.09391 A25 1.92206 -0.00000 -0.00002 0.00001 -0.00002 1.92204 A26 1.94594 0.00000 0.00007 -0.00004 0.00003 1.94596 A27 1.94053 0.00000 -0.00014 0.00010 -0.00004 1.94049 A28 1.90474 -0.00000 0.00010 -0.00008 0.00002 1.90476 A29 1.88566 0.00000 -0.00000 0.00001 0.00001 1.88567 A30 1.86292 -0.00000 -0.00001 0.00000 -0.00000 1.86291 A31 1.89694 -0.00000 0.00005 -0.00007 -0.00002 1.89692 A32 1.89568 0.00000 -0.00004 0.00003 -0.00001 1.89566 A33 1.98496 0.00000 -0.00009 0.00011 0.00003 1.98498 A34 1.88095 0.00000 0.00004 -0.00005 -0.00001 1.88094 A35 1.89115 -0.00000 0.00010 -0.00007 0.00003 1.89118 A36 1.91149 -0.00000 -0.00005 0.00003 -0.00002 1.91147 D1 0.09267 -0.00104 0.00006 -0.00027 -0.00022 0.09246 D2 -2.99823 0.00105 0.00053 0.00012 0.00065 -2.99758 D3 -3.05386 -0.00104 -0.00015 -0.00013 -0.00028 -3.05414 D4 0.13842 0.00105 0.00032 0.00027 0.00058 0.13901 D5 1.80788 0.00000 0.00117 -0.00008 0.00109 1.80897 D6 -2.43338 0.00000 0.00122 -0.00016 0.00106 -2.43231 D7 -0.30019 0.00000 0.00106 -0.00002 0.00105 -0.29915 D8 -1.33855 -0.00000 0.00096 0.00006 0.00102 -1.33753 D9 0.70338 -0.00000 0.00102 -0.00002 0.00100 0.70437 D10 2.83656 -0.00000 0.00086 0.00012 0.00098 2.83754 D11 0.78540 0.00376 0.00000 0.00000 0.00000 0.78540 D12 -2.35798 0.00249 -0.00034 0.00019 -0.00015 -2.35813 D13 -2.40660 0.00168 -0.00047 -0.00039 -0.00086 -2.40746 D14 0.73320 0.00041 -0.00081 -0.00020 -0.00101 0.73220 D15 -3.11791 -0.00074 -0.00010 0.00008 -0.00002 -3.11792 D16 0.09181 -0.00078 -0.00002 0.00013 0.00012 0.09193 D17 0.02554 0.00058 0.00025 -0.00012 0.00014 0.02567 D18 -3.04793 0.00055 0.00033 -0.00006 0.00027 -3.04766 D19 3.13796 0.00064 0.00011 -0.00010 0.00002 3.13798 D20 0.01663 0.00073 0.00012 -0.00008 0.00004 0.01667 D21 -0.00536 -0.00060 -0.00021 0.00009 -0.00012 -0.00549 D22 -3.12670 -0.00051 -0.00021 0.00011 -0.00010 -3.12680 D23 -0.02040 -0.00023 -0.00012 0.00007 -0.00006 -0.02046 D24 -3.13798 -0.00015 -0.00010 0.00007 -0.00003 -3.13801 D25 3.05596 -0.00020 -0.00020 0.00002 -0.00018 3.05578 D26 -0.06162 -0.00011 -0.00018 0.00002 -0.00015 -0.06177 D27 2.77619 0.00002 -0.00000 -0.00000 -0.00000 2.77618 D28 -1.38996 0.00002 0.00016 -0.00013 0.00003 -1.38993 D29 0.68669 0.00002 0.00010 -0.00009 0.00002 0.68671 D30 -0.29594 -0.00002 0.00008 0.00005 0.00013 -0.29581 D31 1.82110 -0.00002 0.00024 -0.00008 0.00016 1.82126 D32 -2.38544 -0.00002 0.00019 -0.00003 0.00015 -2.38529 D33 -0.00549 -0.00012 -0.00006 0.00002 -0.00004 -0.00552 D34 -3.13386 0.00004 -0.00005 0.00004 -0.00001 -3.13387 D35 3.11183 -0.00021 -0.00008 0.00001 -0.00007 3.11176 D36 -0.01654 -0.00005 -0.00007 0.00003 -0.00004 -0.01659 D37 0.02637 0.00013 0.00011 -0.00005 0.00005 0.02642 D38 -3.13415 0.00020 0.00016 -0.00009 0.00008 -3.13408 D39 -3.12850 -0.00004 0.00010 -0.00007 0.00003 -3.12847 D40 -0.00584 0.00003 0.00015 -0.00010 0.00005 -0.00578 D41 -0.02117 0.00023 0.00003 0.00000 0.00003 -0.02114 D42 3.09995 0.00014 0.00003 -0.00002 0.00001 3.09995 D43 3.13922 0.00016 -0.00003 0.00003 0.00000 3.13922 D44 -0.02285 0.00007 -0.00003 0.00001 -0.00002 -0.02287 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001722 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-1.562034D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3748 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2162 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5188 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4238 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0081 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4049 -DE/DX = 0.0 ! ! R7 R(3,8) 1.398 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3989 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5044 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3877 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0844 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3902 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0833 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3857 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0846 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0909 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0906 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0929 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0926 -DE/DX = 0.0 ! ! R21 R(18,20) 1.089 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.6135 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.6306 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.7553 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.1875 -DE/DX = 0.0 ! ! A5 A(1,2,22) 116.2066 -DE/DX = -0.0001 ! ! A6 A(3,2,22) 115.5484 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.2218 -DE/DX = 0.0 ! ! A8 A(2,3,8) 116.4617 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.3164 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.2208 -DE/DX = 0.0 ! ! A11 A(3,4,13) 123.3743 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.2917 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.5205 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.1574 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.3081 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.4923 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.0455 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.4578 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.2642 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.7214 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0056 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.1572 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.8574 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.9753 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.1257 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.494 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.1839 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.1334 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.0403 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.7374 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.6866 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.6142 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.7296 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.7705 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.3548 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.5204 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 5.3098 -DE/DX = -0.001 ! ! D2 D(17,1,2,22) -171.7859 -DE/DX = 0.0011 ! ! D3 D(18,1,2,3) -174.9733 -DE/DX = -0.001 ! ! D4 D(18,1,2,22) 7.931 -DE/DX = 0.001 ! ! D5 D(2,1,18,19) 103.5841 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -139.4223 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -17.1998 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -76.6932 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 40.3004 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 162.5229 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 45.0001 -DE/DX = 0.0038 ! ! D12 D(1,2,3,8) -135.1024 -DE/DX = 0.0025 ! ! D13 D(22,2,3,4) -137.888 -DE/DX = 0.0017 ! ! D14 D(22,2,3,8) 42.0095 -DE/DX = 0.0004 ! ! D15 D(2,3,4,5) -178.643 -DE/DX = -0.0007 ! ! D16 D(2,3,4,13) 5.2604 -DE/DX = -0.0008 ! ! D17 D(8,3,4,5) 1.4633 -DE/DX = 0.0006 ! ! D18 D(8,3,4,13) -174.6334 -DE/DX = 0.0005 ! ! D19 D(2,3,8,7) 179.7921 -DE/DX = 0.0006 ! ! D20 D(2,3,8,9) 0.9527 -DE/DX = 0.0007 ! ! D21 D(4,3,8,7) -0.3072 -DE/DX = -0.0006 ! ! D22 D(4,3,8,9) -179.1467 -DE/DX = -0.0005 ! ! D23 D(3,4,5,6) -1.169 -DE/DX = -0.0002 ! ! D24 D(3,4,5,12) -179.7933 -DE/DX = -0.0001 ! ! D25 D(13,4,5,6) 175.0937 -DE/DX = -0.0002 ! ! D26 D(13,4,5,12) -3.5306 -DE/DX = -0.0001 ! ! D27 D(3,4,13,14) 159.0637 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -79.6387 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 39.3445 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -16.9563 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 104.3413 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -136.6754 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.3143 -DE/DX = -0.0001 ! ! D34 D(4,5,6,11) -179.5569 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 178.2947 -DE/DX = -0.0002 ! ! D36 D(12,5,6,11) -0.9478 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 1.5109 -DE/DX = 0.0001 ! ! D38 D(5,6,7,10) -179.5738 -DE/DX = 0.0002 ! ! D39 D(11,6,7,8) -179.2498 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) -0.3344 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -1.2128 -DE/DX = 0.0002 ! ! D42 D(6,7,8,9) 177.6138 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) 179.864 -DE/DX = 0.0002 ! ! D44 D(10,7,8,9) -1.3094 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02556904 RMS(Int)= 0.01153124 Iteration 2 RMS(Cart)= 0.00068663 RMS(Int)= 0.01152435 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.01152435 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01152435 Iteration 1 RMS(Cart)= 0.01417051 RMS(Int)= 0.00632551 Iteration 2 RMS(Cart)= 0.00782259 RMS(Int)= 0.00706454 Iteration 3 RMS(Cart)= 0.00430465 RMS(Int)= 0.00798490 Iteration 4 RMS(Cart)= 0.00236489 RMS(Int)= 0.00859598 Iteration 5 RMS(Cart)= 0.00129807 RMS(Int)= 0.00895601 Iteration 6 RMS(Cart)= 0.00071215 RMS(Int)= 0.00915995 Iteration 7 RMS(Cart)= 0.00039060 RMS(Int)= 0.00927360 Iteration 8 RMS(Cart)= 0.00021420 RMS(Int)= 0.00933643 Iteration 9 RMS(Cart)= 0.00011746 RMS(Int)= 0.00937104 Iteration 10 RMS(Cart)= 0.00006441 RMS(Int)= 0.00939006 Iteration 11 RMS(Cart)= 0.00003531 RMS(Int)= 0.00940050 Iteration 12 RMS(Cart)= 0.00001936 RMS(Int)= 0.00940623 Iteration 13 RMS(Cart)= 0.00001062 RMS(Int)= 0.00940938 Iteration 14 RMS(Cart)= 0.00000582 RMS(Int)= 0.00941110 Iteration 15 RMS(Cart)= 0.00000319 RMS(Int)= 0.00941204 Iteration 16 RMS(Cart)= 0.00000175 RMS(Int)= 0.00941256 Iteration 17 RMS(Cart)= 0.00000096 RMS(Int)= 0.00941285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260956 -0.492799 0.149580 2 7 0 0.046971 0.219286 1.284982 3 6 0 1.176070 0.064615 2.138549 4 6 0 2.502017 0.096463 1.674652 5 6 0 3.516832 -0.060121 2.624718 6 6 0 3.254408 -0.205898 3.979461 7 6 0 1.938544 -0.185427 4.427154 8 6 0 0.911329 -0.057532 3.505954 9 1 0 -0.120581 -0.073639 3.839594 10 1 0 1.711179 -0.282845 5.481722 11 1 0 4.071926 -0.315779 4.681704 12 1 0 4.545660 -0.040343 2.282644 13 6 0 2.871724 0.370539 0.242285 14 1 0 3.907389 0.707493 0.179822 15 1 0 2.746283 -0.516548 -0.379578 16 1 0 2.236128 1.148718 -0.187626 17 8 0 0.404326 -1.424072 -0.262809 18 6 0 -1.518985 -0.030925 -0.565216 19 1 0 -1.228724 0.542558 -1.449114 20 1 0 -2.068432 -0.908523 -0.903764 21 1 0 -2.170488 0.592387 0.050536 22 1 0 -0.665528 0.852390 1.613604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375144 0.000000 3 C 2.516297 1.423856 0.000000 4 C 3.210466 2.488811 1.405116 0.000000 5 C 4.537092 3.730000 2.393968 1.398926 0.000000 6 C 5.206542 4.210541 2.789556 2.443288 1.387603 7 C 4.819742 3.689863 2.425201 2.823691 2.399055 8 C 3.581753 2.399262 1.398143 2.430570 2.750496 9 H 3.716396 2.576804 2.143355 3.404985 3.834954 10 H 5.689036 4.542505 3.403509 3.906799 3.387101 11 H 6.272587 5.293796 3.872766 3.417150 2.145851 12 H 5.278089 4.615294 3.374302 2.136550 1.084386 13 C 3.250789 3.014850 2.562157 1.504485 2.505518 14 H 4.337823 4.045064 3.421988 2.140781 2.592158 15 H 3.053532 3.255533 3.023952 2.157617 3.134943 16 H 3.007276 2.797288 2.776705 2.155462 3.318249 17 O 1.216526 2.285604 2.928874 3.235134 4.459358 18 C 1.518848 2.436813 3.818743 4.604530 5.961207 19 H 2.136437 3.034334 4.345434 4.886241 6.283282 20 H 2.132916 3.246150 4.552962 5.342961 6.660717 21 H 2.198580 2.565188 3.979673 4.971519 6.276766 22 H 2.028935 1.008200 2.070661 3.257068 4.398540 6 7 8 9 10 6 C 0.000000 7 C 1.390089 0.000000 8 C 2.395046 1.385691 0.000000 9 H 3.380474 2.144229 1.084625 0.000000 10 H 2.155056 1.083189 2.143405 2.468946 0.000000 11 H 1.083307 2.152465 3.382078 4.283094 2.492837 12 H 2.138674 3.378909 3.834729 4.919248 4.281026 13 C 3.800685 4.323546 3.831178 4.700192 5.406059 14 H 3.962060 4.765866 4.541452 5.498057 5.823593 15 H 4.399535 4.885361 4.321471 5.120203 5.956584 16 H 4.498499 4.812971 4.105199 4.823560 5.870813 17 O 5.253930 5.087615 4.040800 4.350737 6.000826 18 C 6.593178 6.074714 4.741472 4.621657 6.860240 19 H 7.080119 6.715064 5.430712 5.438576 7.573692 20 H 7.257561 6.708011 5.389691 5.195247 7.446567 21 H 6.745607 6.053423 4.675458 4.359205 6.732841 22 H 4.699271 3.971690 2.625913 2.471746 4.679725 11 12 13 14 15 11 H 0.000000 12 H 2.460849 0.000000 13 C 4.649726 2.670945 0.000000 14 H 4.619642 2.321315 1.090890 0.000000 15 H 5.235858 3.248377 1.090584 1.777462 0.000000 16 H 5.406041 3.584695 1.092872 1.767148 1.752203 17 O 6.255223 5.054175 3.092540 4.124432 2.514358 18 C 7.672653 6.700023 4.482361 5.526832 4.296836 19 H 8.149881 6.899949 4.438930 5.390760 4.250446 20 H 8.321826 7.392776 5.230160 6.284592 4.859002 21 H 7.825613 7.105582 5.050732 6.080342 5.058594 22 H 5.763794 5.329264 3.824244 4.794610 4.181772 16 17 18 19 20 16 H 0.000000 17 O 3.159177 0.000000 18 C 3.954112 2.394041 0.000000 19 H 3.736841 2.818121 1.092891 0.000000 20 H 4.824347 2.605983 1.089350 1.762996 0.000000 21 H 4.447976 3.285416 1.091845 1.771540 1.781525 22 H 3.428096 3.138119 2.501178 3.129445 3.377291 21 22 21 H 0.000000 22 H 2.185335 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2852519 0.7443251 0.6117865 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.3579710181 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.98D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.37D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.022201 -0.032616 0.009937 Rot= 0.999992 0.003354 -0.001751 0.001637 Ang= 0.47 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725846825 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706157 -0.004012196 0.002071573 2 7 0.001308580 0.005372989 -0.003941835 3 6 -0.000549631 -0.002760497 0.002630614 4 6 -0.000383271 0.002435582 0.000960968 5 6 0.000135241 -0.000073541 -0.000474120 6 6 -0.000303982 0.000251334 0.000110497 7 6 0.000299170 -0.000204698 0.000302411 8 6 0.000016612 -0.001575205 -0.000661984 9 1 0.000045472 -0.000050972 -0.000099709 10 1 0.000039115 0.000024476 0.000017172 11 1 0.000000918 -0.000049362 -0.000018677 12 1 0.000039382 -0.000010814 0.000031408 13 6 -0.002193809 -0.000607144 -0.000201858 14 1 -0.000185599 -0.000571993 -0.000422474 15 1 -0.000176302 -0.000974129 -0.000478519 16 1 -0.000197151 0.000075479 0.000188291 17 8 0.002215498 0.002227504 -0.000088302 18 6 -0.000068143 0.000119060 -0.000169967 19 1 -0.000102168 -0.000126942 0.000198299 20 1 0.000139455 0.000169917 0.000054830 21 1 0.000144780 -0.000082604 -0.000172147 22 1 0.000481989 0.000423758 0.000163530 ------------------------------------------------------------------- Cartesian Forces: Max 0.005372989 RMS 0.001291134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007516607 RMS 0.001581995 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 7 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00030 0.00233 0.00650 0.01649 0.01998 Eigenvalues --- 0.02108 0.02173 0.02199 0.02217 0.02238 Eigenvalues --- 0.02345 0.02441 0.03099 0.04362 0.06451 Eigenvalues --- 0.06793 0.07172 0.07420 0.15024 0.15252 Eigenvalues --- 0.15421 0.15834 0.15956 0.16047 0.16059 Eigenvalues --- 0.16171 0.16316 0.16538 0.16651 0.17965 Eigenvalues --- 0.21959 0.22640 0.23895 0.25184 0.26122 Eigenvalues --- 0.27420 0.30081 0.31461 0.32585 0.33706 Eigenvalues --- 0.34467 0.34622 0.34783 0.35000 0.35199 Eigenvalues --- 0.35517 0.35621 0.35676 0.36320 0.39330 Eigenvalues --- 0.42738 0.44579 0.46596 0.46975 0.47199 Eigenvalues --- 0.48492 0.52316 0.56495 0.958611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.76163424D-04 EMin= 3.00896081D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02694680 RMS(Int)= 0.00022950 Iteration 2 RMS(Cart)= 0.00044233 RMS(Int)= 0.00004511 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004511 Iteration 1 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000182 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59865 -0.00104 0.00000 -0.00120 -0.00120 2.59744 R2 2.29890 -0.00046 0.00000 -0.00050 -0.00050 2.29840 R3 2.87021 -0.00003 0.00000 -0.00040 -0.00040 2.86981 R4 2.69070 -0.00113 0.00000 0.00223 0.00223 2.69293 R5 1.90522 -0.00002 0.00000 -0.00021 -0.00021 1.90501 R6 2.65528 -0.00365 0.00000 -0.00229 -0.00229 2.65300 R7 2.64211 -0.00084 0.00000 -0.00225 -0.00225 2.63986 R8 2.64359 -0.00048 0.00000 -0.00098 -0.00097 2.64261 R9 2.84307 -0.00018 0.00000 -0.00121 -0.00121 2.84186 R10 2.62219 0.00063 0.00000 0.00089 0.00089 2.62308 R11 2.04919 0.00003 0.00000 -0.00002 -0.00002 2.04917 R12 2.62689 0.00066 0.00000 0.00030 0.00029 2.62718 R13 2.04715 -0.00001 0.00000 0.00009 0.00009 2.04725 R14 2.61858 0.00064 0.00000 0.00126 0.00126 2.61984 R15 2.04693 0.00001 0.00000 0.00000 0.00000 2.04693 R16 2.04964 -0.00007 0.00000 -0.00029 -0.00029 2.04936 R17 2.06148 -0.00033 0.00000 -0.00027 -0.00027 2.06121 R18 2.06090 0.00108 0.00000 0.00118 0.00118 2.06209 R19 2.06523 0.00009 0.00000 0.00003 0.00003 2.06526 R20 2.06526 -0.00025 0.00000 -0.00063 -0.00063 2.06463 R21 2.05857 -0.00022 0.00000 -0.00043 -0.00043 2.05814 R22 2.06329 -0.00023 0.00000 -0.00075 -0.00075 2.06254 A1 2.15776 -0.00248 0.00000 -0.00332 -0.00334 2.15442 A2 2.00047 0.00131 0.00000 0.00262 0.00259 2.00306 A3 2.12494 0.00118 0.00000 0.00076 0.00074 2.12568 A4 2.23481 -0.00670 0.00000 -0.01710 -0.01712 2.21769 A5 2.02200 0.00389 0.00000 0.01087 0.01085 2.03285 A6 2.01886 0.00272 0.00000 0.00502 0.00500 2.02386 A7 2.15068 -0.00752 0.00000 -0.01231 -0.01245 2.13823 A8 2.03268 0.00584 0.00000 0.01007 0.00994 2.04262 A9 2.09850 0.00170 0.00000 0.00368 0.00356 2.10206 A10 2.04631 0.00076 0.00000 0.00116 0.00112 2.04744 A11 2.15357 -0.00482 0.00000 -0.00690 -0.00694 2.14663 A12 2.08141 0.00411 0.00000 0.00669 0.00665 2.08806 A13 2.13841 -0.00117 0.00000 -0.00315 -0.00317 2.13524 A14 2.06233 0.00062 0.00000 0.00215 0.00215 2.06448 A15 2.08212 0.00056 0.00000 0.00113 0.00113 2.08325 A16 2.08508 0.00021 0.00000 0.00218 0.00215 2.08723 A17 2.09535 -0.00012 0.00000 -0.00060 -0.00060 2.09475 A18 2.10258 -0.00009 0.00000 -0.00145 -0.00145 2.10114 A19 2.08171 -0.00017 0.00000 0.00002 -0.00000 2.08171 A20 2.10705 0.00005 0.00000 -0.00081 -0.00080 2.10625 A21 2.09431 0.00013 0.00000 0.00077 0.00079 2.09510 A22 2.11516 -0.00130 0.00000 -0.00294 -0.00296 2.11220 A23 2.07407 0.00057 0.00000 0.00081 0.00081 2.07487 A24 2.09371 0.00073 0.00000 0.00227 0.00227 2.09597 A25 1.92205 0.00071 0.00000 0.00276 0.00276 1.92482 A26 1.94597 -0.00040 0.00000 -0.00425 -0.00425 1.94171 A27 1.94048 -0.00037 0.00000 0.00019 0.00019 1.94067 A28 1.90476 -0.00029 0.00000 -0.00224 -0.00224 1.90252 A29 1.88565 0.00013 0.00000 0.00138 0.00137 1.88703 A30 1.86292 0.00021 0.00000 0.00224 0.00224 1.86515 A31 1.89675 0.00004 0.00000 -0.00006 -0.00006 1.89668 A32 1.89551 -0.00004 0.00000 -0.00025 -0.00025 1.89527 A33 1.98496 0.00005 0.00000 0.00071 0.00071 1.98567 A34 1.88110 -0.00002 0.00000 -0.00107 -0.00107 1.88003 A35 1.89128 -0.00005 0.00000 0.00052 0.00052 1.89180 A36 1.91157 0.00002 0.00000 0.00005 0.00005 1.91161 D1 0.04912 -0.00200 0.00000 -0.03590 -0.03589 0.01323 D2 -2.95420 -0.00148 0.00000 -0.02547 -0.02546 -2.97965 D3 -3.09748 -0.00087 0.00000 -0.02300 -0.02301 -3.12049 D4 0.18239 -0.00035 0.00000 -0.01257 -0.01258 0.16981 D5 1.80896 -0.00054 0.00000 0.01219 0.01218 1.82115 D6 -2.43231 -0.00056 0.00000 0.01075 0.01074 -2.42157 D7 -0.29915 -0.00052 0.00000 0.01111 0.01110 -0.28805 D8 -1.33754 0.00056 0.00000 0.02481 0.02482 -1.31272 D9 0.70437 0.00054 0.00000 0.02337 0.02338 0.72775 D10 2.83754 0.00057 0.00000 0.02373 0.02373 2.86127 D11 0.94247 -0.00054 0.00000 0.00000 0.00000 0.94248 D12 -2.25432 -0.00000 0.00000 0.03036 0.03031 -2.22402 D13 -2.33718 -0.00099 0.00000 -0.01001 -0.00998 -2.34716 D14 0.74921 -0.00045 0.00000 0.02035 0.02032 0.76953 D15 3.13439 0.00004 0.00000 0.00912 0.00894 -3.13985 D16 0.05948 -0.00104 0.00000 -0.00786 -0.00796 0.05152 D17 0.05000 -0.00063 0.00000 -0.02250 -0.02253 0.02747 D18 -3.02491 -0.00171 0.00000 -0.03949 -0.03943 -3.06434 D19 -3.11860 0.00039 0.00000 -0.00682 -0.00702 -3.12563 D20 0.04696 0.00010 0.00000 -0.01320 -0.01337 0.03359 D21 -0.03046 0.00059 0.00000 0.02203 0.02207 -0.00839 D22 3.13510 0.00030 0.00000 0.01565 0.01573 -3.13236 D23 -0.03016 0.00029 0.00000 0.00885 0.00879 -0.02138 D24 3.13905 -0.00000 0.00000 0.00327 0.00324 -3.14089 D25 3.04762 0.00098 0.00000 0.02457 0.02456 3.07218 D26 -0.06636 0.00068 0.00000 0.01900 0.01902 -0.04734 D27 2.77700 0.00083 0.00000 0.01422 0.01420 2.79121 D28 -1.38909 0.00068 0.00000 0.01042 0.01041 -1.37868 D29 0.68755 0.00044 0.00000 0.01056 0.01055 0.69809 D30 -0.29664 -0.00014 0.00000 -0.00287 -0.00286 -0.29949 D31 1.82046 -0.00029 0.00000 -0.00667 -0.00665 1.81380 D32 -2.38609 -0.00054 0.00000 -0.00653 -0.00652 -2.39261 D33 -0.01059 0.00020 0.00000 0.00620 0.00624 -0.00436 D34 -3.13216 -0.00013 0.00000 -0.00132 -0.00129 -3.13345 D35 3.10308 0.00050 0.00000 0.01186 0.01185 3.11493 D36 -0.01849 0.00017 0.00000 0.00434 0.00433 -0.01416 D37 0.03164 -0.00032 0.00000 -0.00745 -0.00742 0.02422 D38 -3.12586 -0.00021 0.00000 -0.00880 -0.00882 -3.13468 D39 -3.13006 0.00001 0.00000 0.00012 0.00014 -3.12992 D40 -0.00438 0.00012 0.00000 -0.00124 -0.00125 -0.00564 D41 -0.01145 -0.00010 0.00000 -0.00653 -0.00657 -0.01803 D42 3.10590 0.00019 0.00000 -0.00010 -0.00017 3.10573 D43 -3.13725 -0.00021 0.00000 -0.00517 -0.00517 3.14076 D44 -0.01990 0.00008 0.00000 0.00126 0.00123 -0.01867 Item Value Threshold Converged? Maximum Force 0.007516 0.000450 NO RMS Force 0.001588 0.000300 NO Maximum Displacement 0.093105 0.001800 NO RMS Displacement 0.027037 0.001200 NO Predicted change in Energy=-3.926937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240275 -0.471987 0.159153 2 7 0 0.048129 0.256165 1.288707 3 6 0 1.171185 0.095026 2.150977 4 6 0 2.493373 0.113261 1.679345 5 6 0 3.512905 -0.057445 2.621133 6 6 0 3.253807 -0.214326 3.975755 7 6 0 1.939857 -0.198535 4.429690 8 6 0 0.908242 -0.054915 3.514742 9 1 0 -0.122807 -0.074262 3.850366 10 1 0 1.717843 -0.312965 5.483691 11 1 0 4.073290 -0.336416 4.673754 12 1 0 4.540213 -0.045366 2.274206 13 6 0 2.845830 0.367523 0.239664 14 1 0 3.885822 0.685404 0.155428 15 1 0 2.697232 -0.526702 -0.367806 16 1 0 2.215325 1.150486 -0.189100 17 8 0 0.453595 -1.385683 -0.244573 18 6 0 -1.501787 -0.043032 -0.569438 19 1 0 -1.216293 0.515466 -1.464006 20 1 0 -2.036660 -0.935144 -0.892289 21 1 0 -2.164936 0.582909 0.030305 22 1 0 -0.666801 0.890539 1.609150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374509 0.000000 3 C 2.506209 1.425037 0.000000 4 C 3.182189 2.480371 1.403906 0.000000 5 C 4.507721 3.725371 2.393314 1.398410 0.000000 6 C 5.180873 4.209271 2.786185 2.441121 1.388072 7 C 4.802629 3.694749 2.422720 2.822764 2.401097 8 C 3.571137 2.406616 1.396953 2.430968 2.753691 9 H 3.714437 2.588533 2.142661 3.404834 3.837929 10 H 5.675405 4.550797 3.401805 3.905915 3.388478 11 H 6.245546 5.292601 3.869466 3.415382 2.145952 12 H 5.244856 4.608790 3.374203 2.137422 1.084373 13 C 3.199266 2.989987 2.555740 1.503847 2.509379 14 H 4.285352 4.024482 3.420529 2.142098 2.602036 15 H 2.984899 3.220972 3.009922 2.154515 3.133573 16 H 2.963725 2.771364 2.771314 2.155048 3.322682 17 O 1.216260 2.282765 2.906217 3.179463 4.397257 18 C 1.518638 2.438126 3.816346 4.587238 5.943660 19 H 2.135959 3.040301 4.352576 4.878939 6.275500 20 H 2.132380 3.243810 4.540153 5.313535 6.626626 21 H 2.198574 2.566708 3.983087 4.963844 6.273781 22 H 2.034919 1.008087 2.074755 3.255117 4.403717 6 7 8 9 10 6 C 0.000000 7 C 1.390241 0.000000 8 C 2.395750 1.386358 0.000000 9 H 3.381843 2.146076 1.084472 0.000000 10 H 2.154713 1.083191 2.144483 2.472392 0.000000 11 H 1.083357 2.151770 3.382319 4.284148 2.490920 12 H 2.139780 3.381039 3.837999 4.922283 4.282310 13 C 3.803074 4.324064 3.828686 4.695226 5.406963 14 H 3.975406 4.778854 4.549620 5.504432 5.838430 15 H 4.390202 4.867985 4.300842 5.094143 5.936742 16 H 4.504128 4.819643 4.108516 4.825366 5.879603 17 O 5.198503 5.046487 4.013738 4.338271 5.963393 18 C 6.580562 6.071275 4.742247 4.630036 6.861433 19 H 7.078516 6.723596 5.443061 5.457659 7.587223 20 H 7.225404 6.684216 5.373004 5.186205 7.425397 21 H 6.750180 6.067501 4.689620 4.381213 6.754108 22 H 4.710914 3.992016 2.646870 2.499964 4.706061 11 12 13 14 15 11 H 0.000000 12 H 2.461820 0.000000 13 C 4.654390 2.679696 0.000000 14 H 4.636220 2.334839 1.090746 0.000000 15 H 5.229443 3.257067 1.091210 1.776435 0.000000 16 H 5.413895 3.592080 1.092888 1.767925 1.754174 17 O 6.196217 4.984089 3.005163 4.028596 2.405606 18 C 7.658892 6.677730 4.441281 5.484740 4.231589 19 H 8.147238 6.886662 4.407405 5.355653 4.195645 20 H 8.286785 7.353479 5.178511 6.228939 4.780339 21 H 7.830852 7.098510 5.019761 6.052919 5.003039 22 H 5.776303 5.332092 3.806260 4.783489 4.151342 16 17 18 19 20 16 H 0.000000 17 O 3.088515 0.000000 18 C 3.922507 2.394110 0.000000 19 H 3.715459 2.808898 1.092556 0.000000 20 H 4.787871 2.612258 1.089122 1.761855 0.000000 21 H 4.422326 3.287494 1.091449 1.771282 1.781045 22 H 3.407041 3.142095 2.512967 3.144346 3.386271 21 22 21 H 0.000000 22 H 2.198135 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2996446 0.7511730 0.6165476 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.7107180398 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.02D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.51D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.010866 0.021112 0.004083 Rot= 0.999999 -0.001386 0.000621 -0.000696 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726338962 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001050929 -0.001943427 0.001211301 2 7 0.001825721 0.004094432 -0.002094655 3 6 -0.000890805 -0.004205608 0.000817464 4 6 0.000159305 0.002257514 0.000539330 5 6 -0.000030424 -0.000017437 -0.000140377 6 6 -0.000119587 0.000087907 0.000107192 7 6 0.000168193 -0.000154929 -0.000001680 8 6 -0.000035035 -0.000047353 -0.000222266 9 1 0.000002810 -0.000020564 0.000042616 10 1 -0.000018797 0.000002284 -0.000016081 11 1 0.000016400 -0.000000911 -0.000022358 12 1 0.000012881 -0.000007182 0.000019811 13 6 -0.000515264 -0.000194418 -0.000186177 14 1 -0.000000651 -0.000124943 -0.000122792 15 1 -0.000163992 -0.000166540 -0.000067457 16 1 -0.000030748 -0.000025639 0.000047111 17 8 0.000644347 0.000454926 0.000022574 18 6 0.000036584 0.000075568 -0.000079938 19 1 -0.000007182 -0.000049713 0.000050885 20 1 -0.000010037 -0.000008025 0.000028814 21 1 0.000018424 -0.000007845 0.000018671 22 1 -0.000011215 0.000001905 0.000048011 ------------------------------------------------------------------- Cartesian Forces: Max 0.004205608 RMS 0.000926350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977480 RMS 0.000467566 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 7 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.92D-04 DEPred=-3.93D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.8643D+00 3.3175D-01 Trust test= 1.25D+00 RLast= 1.11D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00232 0.00662 0.01655 0.01991 Eigenvalues --- 0.02069 0.02172 0.02199 0.02213 0.02237 Eigenvalues --- 0.02345 0.02404 0.03096 0.04357 0.06447 Eigenvalues --- 0.06804 0.07172 0.07418 0.15007 0.15249 Eigenvalues --- 0.15424 0.15832 0.15958 0.16046 0.16049 Eigenvalues --- 0.16170 0.16314 0.16535 0.16632 0.17768 Eigenvalues --- 0.21960 0.22442 0.23914 0.24905 0.25859 Eigenvalues --- 0.27197 0.28514 0.31442 0.32581 0.33687 Eigenvalues --- 0.34411 0.34623 0.34784 0.34974 0.35076 Eigenvalues --- 0.35517 0.35618 0.35644 0.36316 0.38536 Eigenvalues --- 0.42364 0.43561 0.46597 0.46972 0.47184 Eigenvalues --- 0.48098 0.52263 0.52836 0.958741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.26957488D-05 EMin= 3.00651666D-04 Quartic linear search produced a step of 0.29186. Iteration 1 RMS(Cart)= 0.01704419 RMS(Int)= 0.00027479 Iteration 2 RMS(Cart)= 0.00028938 RMS(Int)= 0.00001543 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001543 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59744 -0.00017 -0.00035 0.00049 0.00014 2.59759 R2 2.29840 0.00002 -0.00015 0.00001 -0.00014 2.29826 R3 2.86981 -0.00004 -0.00012 0.00005 -0.00007 2.86974 R4 2.69293 -0.00036 0.00065 -0.00054 0.00011 2.69304 R5 1.90501 0.00002 -0.00006 0.00005 -0.00001 1.90500 R6 2.65300 -0.00079 -0.00067 0.00105 0.00039 2.65339 R7 2.63986 -0.00026 -0.00066 -0.00053 -0.00119 2.63867 R8 2.64261 -0.00017 -0.00028 -0.00063 -0.00091 2.64170 R9 2.84186 0.00006 -0.00035 0.00051 0.00015 2.84201 R10 2.62308 0.00016 0.00026 0.00039 0.00065 2.62372 R11 2.04917 0.00001 -0.00001 0.00001 -0.00000 2.04917 R12 2.62718 0.00012 0.00008 -0.00060 -0.00052 2.62665 R13 2.04725 -0.00000 0.00003 -0.00002 0.00001 2.04726 R14 2.61984 0.00017 0.00037 0.00046 0.00083 2.62067 R15 2.04693 -0.00001 0.00000 -0.00006 -0.00006 2.04688 R16 2.04936 0.00001 -0.00008 0.00016 0.00007 2.04943 R17 2.06121 -0.00003 -0.00008 0.00002 -0.00006 2.06116 R18 2.06209 0.00020 0.00035 -0.00046 -0.00011 2.06198 R19 2.06526 -0.00002 0.00001 0.00022 0.00023 2.06549 R20 2.06463 -0.00007 -0.00018 0.00007 -0.00011 2.06452 R21 2.05814 0.00000 -0.00013 -0.00017 -0.00029 2.05785 R22 2.06254 -0.00001 -0.00022 0.00030 0.00009 2.06263 A1 2.15442 -0.00072 -0.00098 -0.00024 -0.00122 2.15320 A2 2.00306 0.00032 0.00076 -0.00117 -0.00042 2.00264 A3 2.12568 0.00039 0.00021 0.00141 0.00161 2.12729 A4 2.21769 -0.00188 -0.00500 -0.00051 -0.00555 2.21214 A5 2.03285 0.00088 0.00317 -0.00119 0.00193 2.03478 A6 2.02386 0.00087 0.00146 0.00012 0.00154 2.02540 A7 2.13823 -0.00198 -0.00363 -0.00029 -0.00397 2.13427 A8 2.04262 0.00155 0.00290 0.00049 0.00335 2.04597 A9 2.10206 0.00042 0.00104 -0.00038 0.00062 2.10269 A10 2.04744 0.00019 0.00033 0.00012 0.00044 2.04787 A11 2.14663 -0.00132 -0.00203 -0.00083 -0.00287 2.14376 A12 2.08806 0.00114 0.00194 0.00075 0.00267 2.09073 A13 2.13524 -0.00030 -0.00092 0.00014 -0.00079 2.13445 A14 2.06448 0.00017 0.00063 0.00021 0.00084 2.06532 A15 2.08325 0.00013 0.00033 -0.00036 -0.00003 2.08322 A16 2.08723 0.00004 0.00063 -0.00034 0.00028 2.08751 A17 2.09475 -0.00005 -0.00017 -0.00035 -0.00052 2.09423 A18 2.10114 0.00001 -0.00042 0.00069 0.00026 2.10140 A19 2.08171 0.00002 -0.00000 0.00045 0.00044 2.08215 A20 2.10625 0.00001 -0.00023 0.00043 0.00020 2.10645 A21 2.09510 -0.00003 0.00023 -0.00085 -0.00062 2.09448 A22 2.11220 -0.00037 -0.00086 -0.00006 -0.00093 2.11128 A23 2.07487 0.00023 0.00024 0.00124 0.00148 2.07635 A24 2.09597 0.00014 0.00066 -0.00122 -0.00056 2.09541 A25 1.92482 0.00023 0.00081 0.00063 0.00143 1.92625 A26 1.94171 -0.00016 -0.00124 -0.00019 -0.00143 1.94028 A27 1.94067 -0.00009 0.00006 -0.00118 -0.00112 1.93955 A28 1.90252 -0.00002 -0.00066 0.00139 0.00074 1.90326 A29 1.88703 0.00002 0.00040 0.00003 0.00043 1.88745 A30 1.86515 0.00001 0.00065 -0.00067 -0.00001 1.86514 A31 1.89668 -0.00000 -0.00002 0.00149 0.00147 1.89815 A32 1.89527 -0.00001 -0.00007 -0.00022 -0.00030 1.89497 A33 1.98567 -0.00004 0.00021 -0.00247 -0.00226 1.98341 A34 1.88003 0.00002 -0.00031 0.00184 0.00153 1.88156 A35 1.89180 0.00003 0.00015 -0.00040 -0.00025 1.89155 A36 1.91161 0.00001 0.00001 0.00002 0.00003 1.91164 D1 0.01323 -0.00090 -0.01048 -0.00124 -0.01171 0.00152 D2 -2.97965 0.00009 -0.00743 0.01207 0.00464 -2.97501 D3 -3.12049 -0.00067 -0.00672 -0.00080 -0.00752 -3.12801 D4 0.16981 0.00033 -0.00367 0.01250 0.00883 0.17863 D5 1.82115 -0.00011 0.00356 -0.04230 -0.03875 1.78240 D6 -2.42157 -0.00009 0.00314 -0.03942 -0.03629 -2.45786 D7 -0.28805 -0.00012 0.00324 -0.04123 -0.03799 -0.32604 D8 -1.31272 0.00013 0.00724 -0.04187 -0.03462 -1.34734 D9 0.72775 0.00014 0.00682 -0.03898 -0.03216 0.69559 D10 2.86127 0.00012 0.00693 -0.04079 -0.03386 2.82741 D11 0.94248 0.00137 0.00000 0.00000 0.00000 0.94248 D12 -2.22402 0.00089 0.00885 -0.00874 0.00008 -2.22393 D13 -2.34716 0.00038 -0.00291 -0.01334 -0.01624 -2.36340 D14 0.76953 -0.00010 0.00593 -0.02208 -0.01616 0.75338 D15 -3.13985 -0.00034 0.00261 -0.00332 -0.00076 -3.14062 D16 0.05152 -0.00065 -0.00232 -0.00438 -0.00672 0.04480 D17 0.02747 0.00014 -0.00658 0.00570 -0.00088 0.02658 D18 -3.06434 -0.00017 -0.01151 0.00465 -0.00684 -3.07118 D19 -3.12563 0.00033 -0.00205 0.00189 -0.00021 -3.12584 D20 0.03359 0.00034 -0.00390 0.00454 0.00059 0.03418 D21 -0.00839 -0.00017 0.00644 -0.00666 -0.00020 -0.00859 D22 -3.13236 -0.00016 0.00459 -0.00401 0.00060 -3.13176 D23 -0.02138 -0.00005 0.00256 -0.00234 0.00020 -0.02118 D24 -3.14089 -0.00008 0.00095 -0.00178 -0.00085 3.14144 D25 3.07218 0.00018 0.00717 -0.00137 0.00580 3.07798 D26 -0.04734 0.00014 0.00555 -0.00081 0.00476 -0.04258 D27 2.79121 0.00025 0.00415 0.01656 0.02070 2.81191 D28 -1.37868 0.00027 0.00304 0.01861 0.02165 -1.35704 D29 0.69809 0.00012 0.00308 0.01687 0.01995 0.71804 D30 -0.29949 -0.00004 -0.00083 0.01550 0.01467 -0.28482 D31 1.81380 -0.00001 -0.00194 0.01755 0.01562 1.82942 D32 -2.39261 -0.00016 -0.00190 0.01581 0.01392 -2.37869 D33 -0.00436 0.00000 0.00182 -0.00023 0.00160 -0.00276 D34 -3.13345 -0.00001 -0.00038 -0.00004 -0.00041 -3.13386 D35 3.11493 0.00004 0.00346 -0.00079 0.00267 3.11760 D36 -0.01416 0.00003 0.00126 -0.00060 0.00066 -0.01350 D37 0.02422 -0.00004 -0.00217 -0.00051 -0.00267 0.02155 D38 -3.13468 0.00004 -0.00257 0.00150 -0.00107 -3.13576 D39 -3.12992 -0.00003 0.00004 -0.00071 -0.00066 -3.13058 D40 -0.00564 0.00005 -0.00037 0.00130 0.00094 -0.00470 D41 -0.01803 0.00012 -0.00192 0.00394 0.00201 -0.01601 D42 3.10573 0.00011 -0.00005 0.00129 0.00122 3.10695 D43 3.14076 0.00005 -0.00151 0.00193 0.00042 3.14118 D44 -0.01867 0.00004 0.00036 -0.00072 -0.00037 -0.01904 Item Value Threshold Converged? Maximum Force 0.001978 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.071103 0.001800 NO RMS Displacement 0.017054 0.001200 NO Predicted change in Energy=-3.295958D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232813 -0.466545 0.159965 2 7 0 0.048912 0.264869 1.289190 3 6 0 1.169466 0.100190 2.154141 4 6 0 2.491150 0.115080 1.680368 5 6 0 3.511812 -0.057374 2.619894 6 6 0 3.253900 -0.213125 3.975224 7 6 0 1.940803 -0.196173 4.430738 8 6 0 0.907534 -0.049324 3.517504 9 1 0 -0.122794 -0.066718 3.855562 10 1 0 1.719804 -0.310677 5.484914 11 1 0 4.074289 -0.337087 4.671836 12 1 0 4.538711 -0.048748 2.271658 13 6 0 2.837368 0.360761 0.237601 14 1 0 3.882517 0.658163 0.143369 15 1 0 2.665159 -0.531491 -0.366418 16 1 0 2.217889 1.155171 -0.186456 17 8 0 0.470541 -1.373483 -0.242361 18 6 0 -1.495544 -0.045804 -0.571227 19 1 0 -1.214625 0.547302 -1.444644 20 1 0 -2.005264 -0.940297 -0.926071 21 1 0 -2.179311 0.545283 0.040687 22 1 0 -0.672411 0.890026 1.613377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374585 0.000000 3 C 2.502860 1.425096 0.000000 4 C 3.173308 2.477899 1.404112 0.000000 5 C 4.498987 3.723747 2.393395 1.397927 0.000000 6 C 5.174706 4.208944 2.785566 2.440465 1.388415 7 C 4.799708 3.696097 2.421918 2.822108 2.401351 8 C 3.570368 2.408595 1.396324 2.431036 2.754638 9 H 3.718790 2.593395 2.143042 3.405470 3.838922 10 H 5.673807 4.552717 3.400843 3.905229 3.388775 11 H 6.238979 5.292287 3.868849 3.414625 2.145946 12 H 5.234619 4.606722 3.374582 2.137514 1.084373 13 C 3.180641 2.981698 2.554001 1.503929 2.510982 14 H 4.266284 4.020461 3.422745 2.143177 2.604341 15 H 2.946105 3.196869 2.998222 2.153524 3.140011 16 H 2.959038 2.770312 2.773187 2.154413 3.319654 17 O 1.216187 2.282021 2.898867 3.161577 4.378810 18 C 1.518603 2.437830 3.814606 4.581407 5.937760 19 H 2.136963 3.024920 4.339937 4.866753 6.263011 20 H 2.132017 3.252606 4.544142 5.303309 6.617518 21 H 2.197016 2.569508 3.984859 4.968585 6.277291 22 H 2.036157 1.008080 2.075759 3.257783 4.406627 6 7 8 9 10 6 C 0.000000 7 C 1.389965 0.000000 8 C 2.396199 1.386797 0.000000 9 H 3.381984 2.146164 1.084510 0.000000 10 H 2.154560 1.083162 2.144479 2.471734 0.000000 11 H 1.083361 2.151684 3.382843 4.284263 2.491062 12 H 2.140069 3.381195 3.838955 4.923282 4.282506 13 C 3.804296 4.323933 3.827557 4.694139 5.406854 14 H 3.979625 4.783479 4.553663 5.508933 5.843636 15 H 4.392929 4.863109 4.290289 5.080729 5.931319 16 H 4.501682 4.818857 4.109399 4.828014 5.878881 17 O 5.184741 5.038410 4.010105 4.341964 5.957507 18 C 6.576886 6.070481 4.742627 4.634797 6.861885 19 H 7.065475 6.710409 5.429773 5.446219 7.574020 20 H 7.225668 6.694816 5.387353 5.212566 7.441322 21 H 6.750967 6.066106 4.687262 4.376880 6.750953 22 H 4.712874 3.993274 2.646564 2.498966 4.706716 11 12 13 14 15 11 H 0.000000 12 H 2.461642 0.000000 13 C 4.656114 2.683216 0.000000 14 H 4.640507 2.336648 1.090717 0.000000 15 H 5.235212 3.271495 1.091151 1.776829 0.000000 16 H 5.410735 3.588587 1.093008 1.768273 1.754213 17 O 6.181460 4.962380 2.973187 3.989731 2.353867 18 C 7.654906 6.670399 4.426469 5.470809 4.193958 19 H 8.134253 6.875104 4.391287 5.339938 4.168824 20 H 8.286216 7.337842 5.147618 6.193928 4.721566 21 H 7.831579 7.103655 5.023933 6.063749 4.979364 22 H 5.778506 5.335768 3.806762 4.791874 4.132756 16 17 18 19 20 16 H 0.000000 17 O 3.074157 0.000000 18 C 3.921731 2.395073 0.000000 19 H 3.706035 2.823949 1.092496 0.000000 20 H 4.772110 2.604749 1.088966 1.762663 0.000000 21 H 4.445101 3.283824 1.091495 1.771110 1.780972 22 H 3.415192 3.142225 2.515119 3.124572 3.402260 21 22 21 H 0.000000 22 H 2.205210 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3057907 0.7532795 0.6177726 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.1595576289 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.00D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.49D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.004709 0.004682 -0.000548 Rot= 1.000000 -0.000010 0.000280 -0.000012 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726368284 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001328494 -0.001468099 0.001101436 2 7 0.001948358 0.003301477 -0.001600271 3 6 -0.000743052 -0.003632744 0.000242575 4 6 0.000066203 0.001897617 0.000165197 5 6 0.000026580 -0.000006326 0.000075712 6 6 0.000052075 -0.000018928 -0.000049101 7 6 -0.000087091 0.000047558 -0.000036116 8 6 0.000023937 -0.000092017 0.000110941 9 1 -0.000010456 0.000001180 -0.000020640 10 1 0.000009030 -0.000017301 0.000009707 11 1 -0.000014333 0.000008825 0.000015836 12 1 -0.000009289 0.000012274 -0.000011269 13 6 0.000004099 0.000038900 0.000046370 14 1 0.000016320 0.000000387 0.000000244 15 1 0.000032974 0.000021528 0.000012590 16 1 0.000030137 -0.000001812 -0.000016108 17 8 -0.000011402 -0.000059058 -0.000078008 18 6 0.000034740 -0.000084399 0.000085323 19 1 0.000009234 -0.000004602 -0.000039068 20 1 -0.000012499 0.000019492 -0.000010861 21 1 0.000003848 0.000047982 -0.000031068 22 1 -0.000040920 -0.000011935 0.000026578 ------------------------------------------------------------------- Cartesian Forces: Max 0.003632744 RMS 0.000777692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002121624 RMS 0.000319161 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 7 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.93D-05 DEPred=-3.30D-05 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.8643D+00 3.1022D-01 Trust test= 8.90D-01 RLast= 1.03D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00029 0.00234 0.00655 0.01653 0.02000 Eigenvalues --- 0.02116 0.02173 0.02199 0.02216 0.02237 Eigenvalues --- 0.02356 0.02463 0.03082 0.04354 0.06468 Eigenvalues --- 0.06799 0.07183 0.07418 0.15023 0.15269 Eigenvalues --- 0.15424 0.15833 0.15960 0.16044 0.16053 Eigenvalues --- 0.16167 0.16315 0.16535 0.16653 0.17878 Eigenvalues --- 0.21962 0.22557 0.23910 0.25089 0.26085 Eigenvalues --- 0.27319 0.29164 0.31462 0.32590 0.33694 Eigenvalues --- 0.34438 0.34622 0.34785 0.35007 0.35128 Eigenvalues --- 0.35517 0.35620 0.35657 0.36318 0.38743 Eigenvalues --- 0.42643 0.43895 0.46596 0.46988 0.47184 Eigenvalues --- 0.48221 0.52033 0.54830 0.958771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.24417790D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.59339 1.59339 Iteration 1 RMS(Cart)= 0.02604693 RMS(Int)= 0.00093103 Iteration 2 RMS(Cart)= 0.00096541 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00001085 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59759 0.00025 -0.00023 0.00046 0.00023 2.59782 R2 2.29826 0.00006 0.00022 -0.00012 0.00010 2.29836 R3 2.86974 -0.00004 0.00011 -0.00026 -0.00016 2.86959 R4 2.69304 0.00006 -0.00018 0.00019 0.00001 2.69306 R5 1.90500 0.00003 0.00002 -0.00009 -0.00006 1.90493 R6 2.65339 0.00012 -0.00062 0.00064 0.00002 2.65341 R7 2.63867 0.00007 0.00189 -0.00162 0.00027 2.63894 R8 2.64170 0.00006 0.00146 -0.00124 0.00021 2.64191 R9 2.84201 -0.00001 -0.00025 0.00026 0.00001 2.84202 R10 2.62372 -0.00003 -0.00103 0.00093 -0.00011 2.62362 R11 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04916 R12 2.62665 0.00001 0.00083 -0.00074 0.00010 2.62675 R13 2.04726 -0.00000 -0.00001 0.00000 -0.00001 2.04724 R14 2.62067 -0.00008 -0.00132 0.00110 -0.00022 2.62045 R15 2.04688 0.00001 0.00009 -0.00007 0.00002 2.04690 R16 2.04943 0.00000 -0.00011 0.00013 0.00002 2.04944 R17 2.06116 0.00002 0.00009 -0.00006 0.00003 2.06118 R18 2.06198 -0.00003 0.00018 -0.00024 -0.00006 2.06192 R19 2.06549 -0.00001 -0.00036 0.00031 -0.00006 2.06543 R20 2.06452 0.00003 0.00018 -0.00061 -0.00043 2.06409 R21 2.05785 -0.00001 0.00047 0.00033 0.00080 2.05865 R22 2.06263 0.00001 -0.00014 -0.00018 -0.00032 2.06231 A1 2.15320 0.00009 0.00195 -0.00153 0.00042 2.15362 A2 2.00264 -0.00002 0.00068 0.00109 0.00177 2.00440 A3 2.12729 -0.00008 -0.00257 0.00040 -0.00217 2.12512 A4 2.21214 0.00019 0.00884 -0.00831 0.00059 2.21273 A5 2.03478 -0.00028 -0.00308 0.00259 -0.00042 2.03436 A6 2.02540 -0.00007 -0.00245 0.00186 -0.00053 2.02487 A7 2.13427 0.00025 0.00632 -0.00569 0.00064 2.13490 A8 2.04597 -0.00022 -0.00533 0.00472 -0.00061 2.04535 A9 2.10269 -0.00005 -0.00099 0.00101 0.00001 2.10270 A10 2.04787 -0.00005 -0.00069 0.00044 -0.00025 2.04762 A11 2.14376 0.00019 0.00457 -0.00398 0.00060 2.14436 A12 2.09073 -0.00014 -0.00426 0.00385 -0.00040 2.09033 A13 2.13445 0.00004 0.00126 -0.00103 0.00023 2.13468 A14 2.06532 -0.00003 -0.00134 0.00109 -0.00025 2.06507 A15 2.08322 -0.00001 0.00005 -0.00003 0.00002 2.08324 A16 2.08751 0.00000 -0.00045 0.00041 -0.00003 2.08748 A17 2.09423 0.00002 0.00084 -0.00073 0.00011 2.09433 A18 2.10140 -0.00002 -0.00042 0.00034 -0.00008 2.10132 A19 2.08215 0.00001 -0.00070 0.00062 -0.00008 2.08206 A20 2.10645 -0.00001 -0.00032 0.00032 -0.00000 2.10645 A21 2.09448 0.00001 0.00098 -0.00090 0.00008 2.09456 A22 2.11128 0.00005 0.00148 -0.00134 0.00014 2.11141 A23 2.07635 -0.00005 -0.00235 0.00215 -0.00020 2.07615 A24 2.09541 0.00000 0.00089 -0.00083 0.00006 2.09548 A25 1.92625 -0.00002 -0.00228 0.00210 -0.00018 1.92607 A26 1.94028 0.00001 0.00228 -0.00219 0.00010 1.94038 A27 1.93955 0.00005 0.00179 -0.00146 0.00033 1.93988 A28 1.90326 -0.00002 -0.00117 0.00104 -0.00013 1.90312 A29 1.88745 -0.00002 -0.00068 0.00068 -0.00000 1.88745 A30 1.86514 -0.00001 0.00002 -0.00014 -0.00011 1.86502 A31 1.89815 -0.00002 -0.00234 -0.00031 -0.00265 1.89550 A32 1.89497 0.00004 0.00047 -0.00031 0.00016 1.89513 A33 1.98341 0.00004 0.00361 0.00011 0.00372 1.98713 A34 1.88156 -0.00002 -0.00243 -0.00033 -0.00276 1.87880 A35 1.89155 -0.00002 0.00040 0.00117 0.00157 1.89312 A36 1.91164 -0.00001 -0.00004 -0.00036 -0.00041 1.91123 D1 0.00152 -0.00055 0.01866 -0.02132 -0.00267 -0.00115 D2 -2.97501 0.00062 -0.00740 0.00747 0.00007 -2.97494 D3 -3.12801 -0.00055 0.01199 -0.01697 -0.00499 -3.13300 D4 0.17863 0.00062 -0.01406 0.01182 -0.00224 0.17639 D5 1.78240 0.00002 0.06174 0.02174 0.08349 1.86589 D6 -2.45786 0.00000 0.05782 0.02102 0.07884 -2.37902 D7 -0.32604 0.00004 0.06054 0.02040 0.08094 -0.24510 D8 -1.34734 0.00002 0.05516 0.02604 0.08120 -1.26614 D9 0.69559 0.00000 0.05124 0.02531 0.07655 0.77214 D10 2.82741 0.00004 0.05396 0.02469 0.07865 2.90606 D11 0.94248 0.00212 -0.00000 0.00000 -0.00000 0.94248 D12 -2.22393 0.00146 -0.00013 0.00180 0.00167 -2.22226 D13 -2.36340 0.00094 0.02587 -0.02859 -0.00272 -2.36612 D14 0.75338 0.00027 0.02574 -0.02679 -0.00105 0.75233 D15 -3.14062 -0.00038 0.00122 -0.00062 0.00060 -3.14002 D16 0.04480 -0.00037 0.01071 -0.00891 0.00178 0.04658 D17 0.02658 0.00030 0.00141 -0.00252 -0.00112 0.02547 D18 -3.07118 0.00032 0.01090 -0.01082 0.00006 -3.07112 D19 -3.12584 0.00033 0.00034 -0.00096 -0.00062 -3.12646 D20 0.03418 0.00038 -0.00094 0.00012 -0.00081 0.03337 D21 -0.00859 -0.00031 0.00032 0.00071 0.00103 -0.00756 D22 -3.13176 -0.00027 -0.00095 0.00179 0.00084 -3.13092 D23 -0.02118 -0.00012 -0.00032 0.00101 0.00069 -0.02049 D24 3.14144 -0.00007 0.00135 -0.00059 0.00076 -3.14098 D25 3.07798 -0.00012 -0.00925 0.00884 -0.00043 3.07756 D26 -0.04258 -0.00007 -0.00758 0.00724 -0.00035 -0.04294 D27 2.81191 -0.00000 -0.03298 0.03101 -0.00197 2.80994 D28 -1.35704 -0.00003 -0.03449 0.03229 -0.00220 -1.35923 D29 0.71804 0.00000 -0.03178 0.02973 -0.00206 0.71598 D30 -0.28482 0.00001 -0.02338 0.02261 -0.00077 -0.28559 D31 1.82942 -0.00002 -0.02488 0.02389 -0.00099 1.82843 D32 -2.37869 0.00001 -0.02218 0.02132 -0.00086 -2.37954 D33 -0.00276 -0.00007 -0.00255 0.00240 -0.00015 -0.00291 D34 -3.13386 0.00003 0.00065 -0.00055 0.00010 -3.13376 D35 3.11760 -0.00012 -0.00425 0.00403 -0.00023 3.11737 D36 -0.01350 -0.00003 -0.00105 0.00108 0.00002 -0.01348 D37 0.02155 0.00007 0.00425 -0.00423 0.00002 0.02157 D38 -3.13576 0.00010 0.00171 -0.00222 -0.00051 -3.13626 D39 -3.13058 -0.00002 0.00105 -0.00128 -0.00023 -3.13081 D40 -0.00470 0.00000 -0.00149 0.00074 -0.00076 -0.00546 D41 -0.01601 0.00012 -0.00320 0.00274 -0.00046 -0.01648 D42 3.10695 0.00007 -0.00195 0.00168 -0.00027 3.10668 D43 3.14118 0.00009 -0.00067 0.00073 0.00006 3.14124 D44 -0.01904 0.00004 0.00059 -0.00033 0.00026 -0.01878 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.133583 0.001800 NO RMS Displacement 0.026059 0.001200 NO Predicted change in Energy=-6.449279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231571 -0.462316 0.157209 2 7 0 0.049610 0.266041 1.288694 3 6 0 1.170150 0.100468 2.153504 4 6 0 2.492249 0.118201 1.680956 5 6 0 3.512094 -0.056325 2.621152 6 6 0 3.253080 -0.217517 3.975578 7 6 0 1.939458 -0.203985 4.429846 8 6 0 0.907076 -0.055070 3.516120 9 1 0 -0.123630 -0.075307 3.852893 10 1 0 1.717527 -0.323219 5.483315 11 1 0 4.072882 -0.342813 4.672631 12 1 0 4.539313 -0.044835 2.273965 13 6 0 2.840464 0.370275 0.239768 14 1 0 3.885105 0.670503 0.148760 15 1 0 2.671709 -0.520033 -0.368027 16 1 0 2.219982 1.164728 -0.182666 17 8 0 0.473725 -1.365710 -0.249821 18 6 0 -1.497936 -0.046971 -0.570602 19 1 0 -1.217274 0.476613 -1.487194 20 1 0 -2.044029 -0.944969 -0.857225 21 1 0 -2.149466 0.604669 0.014093 22 1 0 -0.673429 0.887573 1.615905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374709 0.000000 3 C 2.503346 1.425104 0.000000 4 C 3.174586 2.478348 1.404122 0.000000 5 C 4.500097 3.723998 2.393319 1.398039 0.000000 6 C 5.175197 4.208966 2.785617 2.440669 1.388359 7 C 4.799534 3.695847 2.422036 2.822371 2.401325 8 C 3.569965 2.408274 1.396467 2.431177 2.754466 9 H 3.717459 2.592614 2.143055 3.405521 3.838754 10 H 5.673247 4.552364 3.400995 3.905506 3.388757 11 H 6.239522 5.292301 3.868895 3.414829 2.145956 12 H 5.236056 4.607042 3.374446 2.137455 1.084367 13 C 3.183932 2.983283 2.554433 1.503934 2.510790 14 H 4.269705 4.021699 3.422706 2.143061 2.603870 15 H 2.950973 3.199694 2.999637 2.153574 3.139501 16 H 2.961908 2.771832 2.773533 2.154631 3.319927 17 O 1.216240 2.282436 2.900113 3.162962 4.380486 18 C 1.518519 2.439233 3.815911 4.584580 5.940352 19 H 2.134774 3.058577 4.369893 4.891441 6.287245 20 H 2.132377 3.233394 4.526408 5.305705 6.615081 21 H 2.199377 2.564218 3.981350 4.955865 6.267929 22 H 2.035984 1.008046 2.075412 3.258479 4.406821 6 7 8 9 10 6 C 0.000000 7 C 1.390017 0.000000 8 C 2.396085 1.386680 0.000000 9 H 3.381929 2.146104 1.084519 0.000000 10 H 2.154615 1.083174 2.144432 2.471759 0.000000 11 H 1.083355 2.151678 3.382698 4.284185 2.491042 12 H 2.140024 3.381184 3.838776 4.923107 4.282511 13 C 3.804212 4.324158 3.827974 4.694578 5.407097 14 H 3.979017 4.783092 4.553485 5.508792 5.843231 15 H 4.392769 4.863709 4.291470 5.082112 5.931897 16 H 4.502098 4.819474 4.110066 4.828658 5.879607 17 O 5.186247 5.039570 4.010970 4.342146 5.958412 18 C 6.577917 6.069992 4.741882 4.632151 6.860424 19 H 7.092797 6.740885 5.461566 5.478796 7.605313 20 H 7.207256 6.661106 5.350429 5.160373 7.398535 21 H 6.749582 6.072239 4.694880 4.393491 6.762174 22 H 4.712405 3.992110 2.645258 2.496704 4.705268 11 12 13 14 15 11 H 0.000000 12 H 2.461696 0.000000 13 C 4.655924 2.682604 0.000000 14 H 4.639772 2.335850 1.090732 0.000000 15 H 5.234781 3.270150 1.091120 1.776732 0.000000 16 H 5.411084 3.588506 1.092979 1.768258 1.754091 17 O 6.183105 4.964193 2.975700 3.992812 2.358024 18 C 7.655915 6.673826 4.433115 5.478083 4.201282 19 H 8.160923 6.896124 4.411229 5.361736 4.167737 20 H 8.267920 7.345406 5.176053 6.227068 4.760049 21 H 7.830538 7.090039 5.000527 6.036433 4.965350 22 H 5.777967 5.336208 3.809041 4.793733 4.136097 16 17 18 19 20 16 H 0.000000 17 O 3.075230 0.000000 18 C 3.929583 2.393622 0.000000 19 H 3.740324 2.790112 1.092270 0.000000 20 H 4.804959 2.623938 1.089389 1.761045 0.000000 21 H 4.409587 3.291379 1.091326 1.771791 1.780923 22 H 3.418114 3.142322 2.516743 3.177087 3.369440 21 22 21 H 0.000000 22 H 2.196479 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3043767 0.7530633 0.6174132 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0782720903 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.00D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.49D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.001436 0.005580 -0.001558 Rot= 0.999999 -0.001118 0.000148 -0.000555 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726375724 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001162991 -0.001462046 0.001118021 2 7 0.001869498 0.003354069 -0.001771526 3 6 -0.000754408 -0.003911137 0.000294367 4 6 0.000052680 0.002025413 0.000269197 5 6 0.000010637 -0.000001233 0.000027567 6 6 0.000021497 0.000003127 -0.000028478 7 6 -0.000029846 0.000002797 -0.000013219 8 6 0.000007974 -0.000027053 0.000021313 9 1 -0.000003234 0.000002687 -0.000011419 10 1 0.000009350 -0.000000752 0.000002859 11 1 -0.000004862 -0.000000912 0.000007637 12 1 -0.000001997 0.000000267 -0.000003749 13 6 -0.000040869 0.000006129 0.000015161 14 1 0.000007645 -0.000004928 -0.000004015 15 1 0.000003924 -0.000010107 -0.000000900 16 1 0.000007553 0.000003401 0.000003153 17 8 0.000021610 -0.000003886 0.000040900 18 6 0.000035416 -0.000000035 -0.000039514 19 1 -0.000012192 0.000006175 0.000003556 20 1 -0.000011252 0.000001965 0.000032877 21 1 0.000007792 0.000000049 0.000035916 22 1 -0.000033924 0.000016010 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.003911137 RMS 0.000805001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002074110 RMS 0.000306324 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 7 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.44D-06 DEPred=-6.45D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.8643D+00 5.8858D-01 Trust test= 1.15D+00 RLast= 1.96D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00023 0.00234 0.00645 0.01650 0.02005 Eigenvalues --- 0.02104 0.02173 0.02199 0.02215 0.02237 Eigenvalues --- 0.02350 0.02446 0.03089 0.04466 0.06515 Eigenvalues --- 0.06800 0.07185 0.07423 0.15035 0.15261 Eigenvalues --- 0.15432 0.15834 0.15954 0.16042 0.16053 Eigenvalues --- 0.16171 0.16316 0.16532 0.16695 0.17894 Eigenvalues --- 0.21962 0.22553 0.23915 0.25118 0.26172 Eigenvalues --- 0.27313 0.29194 0.31462 0.32596 0.33698 Eigenvalues --- 0.34438 0.34623 0.34785 0.35004 0.35132 Eigenvalues --- 0.35517 0.35620 0.35657 0.36318 0.38715 Eigenvalues --- 0.42650 0.43891 0.46602 0.46968 0.47186 Eigenvalues --- 0.48235 0.51996 0.54870 0.958561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.92066647D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30137 -0.26569 -0.03567 Iteration 1 RMS(Cart)= 0.00751947 RMS(Int)= 0.00007680 Iteration 2 RMS(Cart)= 0.00007970 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59782 0.00002 0.00008 0.00003 0.00010 2.59793 R2 2.29836 0.00000 0.00003 -0.00003 -0.00001 2.29835 R3 2.86959 -0.00003 -0.00005 -0.00002 -0.00007 2.86952 R4 2.69306 0.00001 0.00001 0.00003 0.00004 2.69310 R5 1.90493 0.00003 -0.00002 0.00007 0.00005 1.90498 R6 2.65341 -0.00003 0.00002 -0.00008 -0.00006 2.65334 R7 2.63894 -0.00000 0.00004 -0.00002 0.00002 2.63896 R8 2.64191 0.00001 0.00003 0.00002 0.00005 2.64196 R9 2.84202 -0.00002 0.00001 -0.00008 -0.00007 2.84196 R10 2.62362 -0.00002 -0.00001 -0.00004 -0.00005 2.62357 R11 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R12 2.62675 0.00002 0.00001 0.00004 0.00005 2.62680 R13 2.04724 0.00000 -0.00000 0.00001 0.00000 2.04725 R14 2.62045 -0.00001 -0.00004 -0.00001 -0.00005 2.62040 R15 2.04690 0.00000 0.00000 -0.00000 0.00000 2.04690 R16 2.04944 -0.00000 0.00001 -0.00001 0.00000 2.04944 R17 2.06118 0.00001 0.00001 0.00001 0.00002 2.06121 R18 2.06192 0.00001 -0.00002 0.00003 0.00001 2.06193 R19 2.06543 -0.00000 -0.00001 -0.00001 -0.00001 2.06542 R20 2.06409 -0.00000 -0.00013 -0.00009 -0.00022 2.06387 R21 2.05865 -0.00000 0.00023 -0.00001 0.00022 2.05887 R22 2.06231 0.00001 -0.00009 0.00007 -0.00003 2.06228 A1 2.15362 -0.00002 0.00008 -0.00012 -0.00003 2.15359 A2 2.00440 -0.00007 0.00052 -0.00039 0.00012 2.00453 A3 2.12512 0.00009 -0.00060 0.00052 -0.00008 2.12504 A4 2.21273 -0.00007 -0.00002 -0.00011 -0.00014 2.21259 A5 2.03436 -0.00015 -0.00006 -0.00002 -0.00008 2.03428 A6 2.02487 0.00007 -0.00010 0.00016 0.00005 2.02493 A7 2.13490 -0.00005 0.00005 -0.00014 -0.00009 2.13481 A8 2.04535 0.00003 -0.00006 0.00012 0.00005 2.04541 A9 2.10270 0.00000 0.00003 0.00003 0.00006 2.10275 A10 2.04762 0.00001 -0.00006 0.00005 -0.00001 2.04761 A11 2.14436 -0.00002 0.00008 -0.00008 -0.00000 2.14436 A12 2.09033 0.00001 -0.00003 0.00003 0.00001 2.09033 A13 2.13468 -0.00001 0.00004 -0.00006 -0.00002 2.13467 A14 2.06507 0.00000 -0.00004 0.00001 -0.00003 2.06504 A15 2.08324 0.00001 0.00000 0.00005 0.00005 2.08329 A16 2.08748 -0.00000 0.00000 0.00001 0.00001 2.08749 A17 2.09433 0.00001 0.00001 0.00004 0.00006 2.09439 A18 2.10132 -0.00001 -0.00001 -0.00006 -0.00007 2.10125 A19 2.08206 0.00000 -0.00001 0.00002 0.00001 2.08208 A20 2.10645 -0.00001 0.00001 -0.00008 -0.00007 2.10638 A21 2.09456 0.00001 0.00000 0.00006 0.00006 2.09462 A22 2.11141 -0.00001 0.00001 -0.00005 -0.00005 2.11137 A23 2.07615 -0.00001 -0.00001 -0.00006 -0.00006 2.07609 A24 2.09548 0.00002 -0.00000 0.00011 0.00011 2.09559 A25 1.92607 0.00000 -0.00000 -0.00002 -0.00002 1.92605 A26 1.94038 -0.00001 -0.00002 -0.00006 -0.00008 1.94029 A27 1.93988 0.00000 0.00006 0.00002 0.00008 1.93996 A28 1.90312 -0.00000 -0.00001 -0.00004 -0.00006 1.90307 A29 1.88745 -0.00000 0.00001 -0.00000 0.00001 1.88746 A30 1.86502 0.00001 -0.00003 0.00011 0.00007 1.86510 A31 1.89550 0.00004 -0.00075 0.00066 -0.00009 1.89542 A32 1.89513 -0.00000 0.00004 -0.00012 -0.00008 1.89505 A33 1.98713 -0.00006 0.00104 -0.00075 0.00029 1.98741 A34 1.87880 0.00001 -0.00078 0.00043 -0.00035 1.87845 A35 1.89312 0.00001 0.00046 0.00019 0.00065 1.89377 A36 1.91123 0.00000 -0.00012 -0.00033 -0.00045 1.91078 D1 -0.00115 -0.00057 -0.00122 0.00019 -0.00103 -0.00218 D2 -2.97494 0.00058 0.00019 0.00000 0.00019 -2.97475 D3 -3.13300 -0.00059 -0.00177 -0.00088 -0.00265 -3.13565 D4 0.17639 0.00056 -0.00036 -0.00106 -0.00142 0.17497 D5 1.86589 0.00001 0.02378 0.00033 0.02411 1.88999 D6 -2.37902 0.00004 0.02246 0.00114 0.02360 -2.35542 D7 -0.24510 0.00000 0.02304 0.00011 0.02315 -0.22195 D8 -1.26614 -0.00002 0.02324 -0.00071 0.02252 -1.24362 D9 0.77214 0.00002 0.02192 0.00009 0.02201 0.79415 D10 2.90606 -0.00002 0.02249 -0.00093 0.02157 2.92762 D11 0.94248 0.00207 -0.00000 0.00000 -0.00000 0.94248 D12 -2.22226 0.00139 0.00051 0.00028 0.00078 -2.22148 D13 -2.36612 0.00091 -0.00140 0.00017 -0.00123 -2.36735 D14 0.75233 0.00023 -0.00089 0.00045 -0.00045 0.75188 D15 -3.14002 -0.00039 0.00015 0.00024 0.00040 -3.13962 D16 0.04658 -0.00042 0.00030 0.00029 0.00058 0.04717 D17 0.02547 0.00031 -0.00037 -0.00004 -0.00041 0.02506 D18 -3.07112 0.00029 -0.00022 0.00000 -0.00022 -3.07134 D19 -3.12646 0.00035 -0.00019 -0.00021 -0.00041 -3.12687 D20 0.03337 0.00040 -0.00022 -0.00025 -0.00047 0.03289 D21 -0.00756 -0.00032 0.00030 0.00005 0.00036 -0.00721 D22 -3.13092 -0.00028 0.00027 0.00002 0.00029 -3.13063 D23 -0.02049 -0.00012 0.00022 0.00003 0.00024 -0.02024 D24 -3.14098 -0.00008 0.00020 -0.00003 0.00017 -3.14081 D25 3.07756 -0.00010 0.00008 -0.00002 0.00006 3.07762 D26 -0.04294 -0.00006 0.00006 -0.00007 -0.00001 -0.04295 D27 2.80994 0.00002 0.00014 0.00018 0.00033 2.81026 D28 -1.35923 0.00001 0.00011 0.00007 0.00018 -1.35905 D29 0.71598 0.00002 0.00009 0.00018 0.00027 0.71626 D30 -0.28559 -0.00001 0.00029 0.00022 0.00052 -0.28507 D31 1.82843 -0.00001 0.00026 0.00011 0.00037 1.82880 D32 -2.37954 -0.00001 0.00024 0.00022 0.00046 -2.37908 D33 -0.00291 -0.00007 0.00001 -0.00002 -0.00001 -0.00292 D34 -3.13376 0.00002 0.00002 -0.00003 -0.00002 -3.13378 D35 3.11737 -0.00011 0.00003 0.00003 0.00006 3.11743 D36 -0.01348 -0.00002 0.00003 0.00002 0.00005 -0.01342 D37 0.02157 0.00007 -0.00009 0.00003 -0.00005 0.02152 D38 -3.13626 0.00011 -0.00019 0.00006 -0.00013 -3.13639 D39 -3.13081 -0.00002 -0.00009 0.00004 -0.00005 -3.13086 D40 -0.00546 0.00002 -0.00019 0.00007 -0.00012 -0.00558 D41 -0.01648 0.00013 -0.00007 -0.00005 -0.00012 -0.01660 D42 3.10668 0.00008 -0.00004 -0.00001 -0.00005 3.10663 D43 3.14124 0.00009 0.00003 -0.00007 -0.00004 3.14120 D44 -0.01878 0.00004 0.00006 -0.00004 0.00002 -0.01876 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.039683 0.001800 NO RMS Displacement 0.007520 0.001200 NO Predicted change in Energy=-4.891242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230378 -0.460678 0.155972 2 7 0 0.050096 0.267075 1.288087 3 6 0 1.170326 0.101066 2.153250 4 6 0 2.492539 0.119327 1.681140 5 6 0 3.512105 -0.056182 2.621493 6 6 0 3.252628 -0.219095 3.975596 7 6 0 1.938816 -0.206347 4.429423 8 6 0 0.906743 -0.056409 3.515554 9 1 0 -0.124113 -0.077271 3.851831 10 1 0 1.716603 -0.327053 5.482666 11 1 0 4.072156 -0.345130 4.672842 12 1 0 4.539429 -0.044141 2.274640 13 6 0 2.841196 0.373164 0.240406 14 1 0 3.885980 0.673142 0.150075 15 1 0 2.672386 -0.516380 -0.368504 16 1 0 2.221112 1.168340 -0.181231 17 8 0 0.475884 -1.362974 -0.251807 18 6 0 -1.498335 -0.047676 -0.570324 19 1 0 -1.219778 0.455751 -1.498639 20 1 0 -2.054366 -0.946092 -0.836226 21 1 0 -2.140225 0.620131 0.006716 22 1 0 -0.673717 0.887432 1.615892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374764 0.000000 3 C 2.503328 1.425125 0.000000 4 C 3.174400 2.478274 1.404090 0.000000 5 C 4.499843 3.723973 2.393304 1.398065 0.000000 6 C 5.174864 4.208952 2.785575 2.440655 1.388331 7 C 4.799216 3.695860 2.421991 2.822363 2.401332 8 C 3.569772 2.408339 1.396477 2.431195 2.754498 9 H 3.717213 2.592625 2.143025 3.405499 3.838784 10 H 5.672941 4.552441 3.400987 3.905500 3.388732 11 H 6.239171 5.292289 3.868856 3.414849 2.145968 12 H 5.235773 4.606979 3.374415 2.137458 1.084365 13 C 3.183863 2.983141 2.554372 1.503898 2.510784 14 H 4.269658 4.021687 3.422683 2.143023 2.603767 15 H 2.950291 3.199141 2.999445 2.153487 3.139585 16 H 2.962635 2.772090 2.773631 2.154652 3.319847 17 O 1.216235 2.282462 2.899994 3.162340 4.379748 18 C 1.518484 2.439345 3.815985 4.585199 5.940731 19 H 2.134594 3.068228 4.378893 4.899538 6.295100 20 H 2.132373 3.226956 4.520193 5.305336 6.613120 21 H 2.199532 2.562043 3.979546 4.951464 6.264447 22 H 2.036005 1.008070 2.075481 3.258745 4.407125 6 7 8 9 10 6 C 0.000000 7 C 1.390044 0.000000 8 C 2.396097 1.386655 0.000000 9 H 3.381984 2.146148 1.084519 0.000000 10 H 2.154597 1.083175 2.144446 2.471891 0.000000 11 H 1.083357 2.151662 3.382678 4.284213 2.490938 12 H 2.140028 3.381211 3.838806 4.923135 4.282501 13 C 3.804168 4.324117 3.827955 4.694502 5.407061 14 H 3.978924 4.783071 4.553521 5.508808 5.843210 15 H 4.392752 4.863573 4.291268 5.081777 5.931741 16 H 4.502024 4.819501 4.110207 4.828791 5.879665 17 O 5.185528 5.039034 4.010706 4.341990 5.957910 18 C 6.577722 6.069321 4.741190 4.630856 6.859487 19 H 7.101063 6.749594 5.470515 5.487452 7.614048 20 H 7.200440 6.649796 5.338323 5.143793 7.384565 21 H 6.748272 6.073053 4.696133 4.397270 6.764488 22 H 4.712621 3.992198 2.645262 2.496426 4.705374 11 12 13 14 15 11 H 0.000000 12 H 2.461770 0.000000 13 C 4.655932 2.682583 0.000000 14 H 4.639715 2.335652 1.090743 0.000000 15 H 5.234869 3.270332 1.091125 1.776709 0.000000 16 H 5.411005 3.588316 1.092971 1.768267 1.754137 17 O 6.182341 4.963331 2.975087 3.991996 2.356896 18 C 7.655693 6.674462 4.434627 5.479909 4.201825 19 H 8.169036 6.903333 4.418439 5.369756 4.167876 20 H 8.261068 7.346369 5.183251 6.235577 4.769235 21 H 7.829312 7.085373 4.993011 6.028143 4.959201 22 H 5.778189 5.336542 3.809337 4.794307 4.135810 16 17 18 19 20 16 H 0.000000 17 O 3.075443 0.000000 18 C 3.932477 2.393534 0.000000 19 H 3.752742 2.781658 1.092154 0.000000 20 H 4.814515 2.630115 1.089507 1.760821 0.000000 21 H 4.399673 3.292957 1.091313 1.772100 1.780723 22 H 3.418859 3.142326 2.516736 3.191369 3.358702 21 22 21 H 0.000000 22 H 2.193522 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3040225 0.7531693 0.6174266 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0841212179 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.01D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.50D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000918 0.001924 -0.000769 Rot= 1.000000 -0.000340 0.000082 -0.000172 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726376293 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001152302 -0.001453711 0.001210247 2 7 0.001862776 0.003370341 -0.001782325 3 6 -0.000775571 -0.003982288 0.000269966 4 6 0.000069755 0.002061877 0.000296698 5 6 0.000001493 -0.000000959 0.000007032 6 6 0.000005335 0.000004475 -0.000007587 7 6 -0.000009096 -0.000002065 -0.000001721 8 6 0.000000205 -0.000000745 0.000002586 9 1 -0.000000219 0.000001747 -0.000000697 10 1 0.000003765 0.000001279 0.000001120 11 1 -0.000002495 -0.000002037 0.000002548 12 1 -0.000000662 -0.000001321 -0.000001223 13 6 -0.000004271 -0.000008017 -0.000003755 14 1 0.000001645 -0.000000127 -0.000002288 15 1 0.000003368 0.000003415 -0.000002158 16 1 -0.000000707 0.000002117 0.000003028 17 8 -0.000003180 0.000000996 0.000010227 18 6 0.000007733 0.000002620 -0.000017444 19 1 -0.000005165 0.000004476 0.000001178 20 1 -0.000007624 -0.000004680 0.000009186 21 1 0.000007701 -0.000003849 0.000012594 22 1 -0.000002482 0.000006456 -0.000007210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003982288 RMS 0.000814549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002097963 RMS 0.000309339 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 7 out of 41 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= -5.70D-07 DEPred=-4.89D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.61D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00021 0.00233 0.00639 0.01641 0.02004 Eigenvalues --- 0.02107 0.02173 0.02199 0.02216 0.02237 Eigenvalues --- 0.02345 0.02432 0.03152 0.04376 0.06429 Eigenvalues --- 0.06817 0.07184 0.07393 0.14983 0.15271 Eigenvalues --- 0.15418 0.15752 0.15949 0.16045 0.16053 Eigenvalues --- 0.16170 0.16323 0.16531 0.16665 0.17885 Eigenvalues --- 0.21964 0.22543 0.23918 0.25115 0.26008 Eigenvalues --- 0.27256 0.29251 0.31410 0.32576 0.33692 Eigenvalues --- 0.34449 0.34624 0.34792 0.34987 0.35134 Eigenvalues --- 0.35517 0.35620 0.35658 0.36319 0.38652 Eigenvalues --- 0.42609 0.43922 0.46598 0.46956 0.47187 Eigenvalues --- 0.48246 0.52093 0.54676 0.958551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.97446856D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40204 -0.46287 0.04775 0.01308 Iteration 1 RMS(Cart)= 0.00159525 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59793 -0.00000 0.00003 -0.00001 0.00001 2.59794 R2 2.29835 -0.00001 -0.00001 -0.00001 -0.00002 2.29834 R3 2.86952 -0.00001 -0.00002 0.00002 -0.00000 2.86952 R4 2.69310 0.00001 0.00001 0.00002 0.00004 2.69313 R5 1.90498 0.00000 0.00002 -0.00002 0.00000 1.90498 R6 2.65334 -0.00000 -0.00003 0.00001 -0.00002 2.65332 R7 2.63896 0.00000 0.00001 0.00000 0.00001 2.63897 R8 2.64196 0.00000 0.00002 0.00000 0.00002 2.64198 R9 2.84196 0.00000 -0.00003 0.00004 0.00001 2.84197 R10 2.62357 -0.00001 -0.00002 0.00001 -0.00002 2.62355 R11 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R12 2.62680 0.00000 0.00002 -0.00000 0.00002 2.62682 R13 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R14 2.62040 -0.00000 -0.00002 -0.00000 -0.00002 2.62038 R15 2.04690 0.00000 0.00000 0.00000 0.00000 2.04691 R16 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R17 2.06121 0.00000 0.00001 0.00000 0.00001 2.06121 R18 2.06193 -0.00000 0.00001 -0.00002 -0.00001 2.06192 R19 2.06542 0.00000 -0.00001 0.00001 0.00000 2.06542 R20 2.06387 -0.00000 -0.00006 0.00001 -0.00006 2.06382 R21 2.05887 0.00001 0.00004 0.00002 0.00007 2.05894 R22 2.06228 -0.00000 0.00001 -0.00002 -0.00001 2.06227 A1 2.15359 0.00001 -0.00002 0.00005 0.00002 2.15361 A2 2.00453 -0.00003 -0.00005 -0.00001 -0.00006 2.00447 A3 2.12504 0.00002 0.00008 -0.00004 0.00004 2.12508 A4 2.21259 -0.00004 -0.00002 0.00008 0.00006 2.21265 A5 2.03428 -0.00016 -0.00003 -0.00002 -0.00005 2.03423 A6 2.02493 0.00005 0.00003 -0.00002 0.00001 2.02494 A7 2.13481 -0.00000 -0.00002 0.00001 -0.00001 2.13480 A8 2.04541 -0.00000 0.00001 -0.00003 -0.00001 2.04539 A9 2.10275 -0.00001 0.00001 0.00001 0.00003 2.10278 A10 2.04761 0.00000 0.00000 -0.00002 -0.00001 2.04760 A11 2.14436 -0.00000 0.00000 0.00000 0.00001 2.14437 A12 2.09033 -0.00000 -0.00001 0.00002 0.00001 2.09034 A13 2.13467 -0.00000 -0.00001 0.00000 -0.00001 2.13466 A14 2.06504 0.00000 -0.00001 -0.00000 -0.00001 2.06503 A15 2.08329 -0.00000 0.00002 0.00000 0.00002 2.08331 A16 2.08749 -0.00000 0.00000 0.00001 0.00001 2.08750 A17 2.09439 0.00000 0.00002 0.00001 0.00003 2.09442 A18 2.10125 -0.00000 -0.00003 -0.00002 -0.00004 2.10121 A19 2.08208 0.00000 0.00001 -0.00001 -0.00000 2.08208 A20 2.10638 -0.00000 -0.00003 -0.00000 -0.00004 2.10634 A21 2.09462 0.00000 0.00003 0.00001 0.00004 2.09465 A22 2.11137 0.00000 -0.00001 -0.00000 -0.00002 2.11135 A23 2.07609 -0.00000 -0.00003 0.00002 -0.00001 2.07607 A24 2.09559 0.00000 0.00005 -0.00002 0.00003 2.09562 A25 1.92605 0.00000 -0.00002 0.00003 0.00001 1.92606 A26 1.94029 0.00001 -0.00002 0.00007 0.00005 1.94035 A27 1.93996 -0.00001 0.00003 -0.00006 -0.00003 1.93993 A28 1.90307 -0.00000 -0.00002 -0.00001 -0.00004 1.90303 A29 1.88746 0.00000 -0.00000 -0.00001 -0.00002 1.88744 A30 1.86510 0.00000 0.00004 -0.00002 0.00001 1.86511 A31 1.89542 0.00002 0.00011 0.00002 0.00013 1.89554 A32 1.89505 0.00000 -0.00004 0.00004 -0.00000 1.89505 A33 1.98741 -0.00003 -0.00008 -0.00006 -0.00014 1.98727 A34 1.87845 0.00000 0.00001 0.00001 0.00002 1.87847 A35 1.89377 0.00000 0.00017 -0.00001 0.00016 1.89393 A36 1.91078 0.00000 -0.00016 0.00001 -0.00015 1.91063 D1 -0.00218 -0.00057 -0.00010 -0.00000 -0.00010 -0.00228 D2 -2.97475 0.00058 0.00001 -0.00033 -0.00032 -2.97507 D3 -3.13565 -0.00058 -0.00066 0.00001 -0.00065 -3.13630 D4 0.17497 0.00057 -0.00055 -0.00032 -0.00087 0.17410 D5 1.88999 0.00000 0.00512 -0.00003 0.00509 1.89508 D6 -2.35542 0.00001 0.00517 0.00001 0.00518 -2.35024 D7 -0.22195 0.00000 0.00488 0.00001 0.00489 -0.21706 D8 -1.24362 -0.00001 0.00457 -0.00002 0.00455 -1.23907 D9 0.79415 0.00001 0.00461 0.00002 0.00464 0.79879 D10 2.92762 -0.00001 0.00433 0.00002 0.00435 2.93197 D11 0.94248 0.00210 -0.00000 0.00000 -0.00000 0.94248 D12 -2.22148 0.00139 0.00021 -0.00015 0.00006 -2.22141 D13 -2.36735 0.00094 -0.00012 0.00032 0.00021 -2.36714 D14 0.75188 0.00023 0.00010 0.00018 0.00027 0.75215 D15 -3.13962 -0.00041 0.00013 -0.00005 0.00008 -3.13953 D16 0.04717 -0.00043 0.00021 -0.00014 0.00008 0.04725 D17 0.02506 0.00033 -0.00008 0.00010 0.00002 0.02508 D18 -3.07134 0.00030 -0.00000 0.00002 0.00001 -3.07133 D19 -3.12687 0.00036 -0.00012 0.00006 -0.00006 -3.12693 D20 0.03289 0.00041 -0.00015 0.00006 -0.00009 0.03280 D21 -0.00721 -0.00034 0.00008 -0.00008 0.00000 -0.00721 D22 -3.13063 -0.00029 0.00006 -0.00009 -0.00003 -3.13066 D23 -0.02024 -0.00013 0.00005 -0.00008 -0.00003 -0.02028 D24 -3.14081 -0.00008 0.00003 -0.00008 -0.00005 -3.14086 D25 3.07762 -0.00011 -0.00002 -0.00000 -0.00003 3.07759 D26 -0.04295 -0.00006 -0.00004 0.00000 -0.00004 -0.04299 D27 2.81026 0.00001 -0.00002 0.00012 0.00010 2.81036 D28 -1.35905 0.00001 -0.00008 0.00017 0.00010 -1.35895 D29 0.71626 0.00001 -0.00003 0.00016 0.00013 0.71639 D30 -0.28507 -0.00001 0.00006 0.00003 0.00009 -0.28498 D31 1.82880 -0.00001 0.00001 0.00009 0.00009 1.82889 D32 -2.37908 -0.00001 0.00006 0.00007 0.00012 -2.37896 D33 -0.00292 -0.00007 -0.00002 0.00004 0.00002 -0.00290 D34 -3.13378 0.00002 -0.00001 -0.00001 -0.00002 -3.13380 D35 3.11743 -0.00011 0.00000 0.00004 0.00004 3.11747 D36 -0.01342 -0.00003 0.00001 -0.00002 -0.00000 -0.01343 D37 0.02152 0.00007 0.00001 -0.00001 -0.00000 0.02151 D38 -3.13639 0.00011 -0.00001 0.00002 0.00001 -3.13638 D39 -3.13086 -0.00002 0.00000 0.00004 0.00004 -3.13081 D40 -0.00558 0.00002 -0.00002 0.00007 0.00006 -0.00552 D41 -0.01660 0.00013 -0.00004 0.00003 -0.00001 -0.01661 D42 3.10663 0.00008 -0.00002 0.00004 0.00002 3.10665 D43 3.14120 0.00009 -0.00003 0.00000 -0.00002 3.14118 D44 -0.01876 0.00004 -0.00000 0.00001 0.00001 -0.01875 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.008729 0.001800 NO RMS Displacement 0.001595 0.001200 NO Predicted change in Energy=-2.820606D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230089 -0.460389 0.155554 2 7 0 0.050253 0.267144 1.287852 3 6 0 1.170406 0.101080 2.153136 4 6 0 2.492659 0.119548 1.681180 5 6 0 3.512128 -0.056141 2.621621 6 6 0 3.252486 -0.219380 3.975644 7 6 0 1.938611 -0.206821 4.429322 8 6 0 0.906646 -0.056739 3.515371 9 1 0 -0.124258 -0.077720 3.851491 10 1 0 1.716320 -0.327776 5.482521 11 1 0 4.071907 -0.345566 4.672988 12 1 0 4.539488 -0.043991 2.274880 13 6 0 2.841468 0.373771 0.240544 14 1 0 3.886273 0.673744 0.150387 15 1 0 2.672713 -0.515568 -0.368670 16 1 0 2.221456 1.169106 -0.180900 17 8 0 0.476287 -1.362490 -0.252435 18 6 0 -1.498499 -0.047823 -0.570200 19 1 0 -1.220715 0.451486 -1.500933 20 1 0 -2.056720 -0.946245 -0.831607 21 1 0 -2.138153 0.623251 0.005519 22 1 0 -0.673578 0.887521 1.615585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374771 0.000000 3 C 2.503391 1.425144 0.000000 4 C 3.174463 2.478273 1.404078 0.000000 5 C 4.499899 3.723980 2.393294 1.398075 0.000000 6 C 5.174892 4.208946 2.785550 2.440651 1.388322 7 C 4.799235 3.695859 2.421976 2.822370 2.401342 8 C 3.569800 2.408350 1.396482 2.431208 2.754510 9 H 3.717202 2.592611 2.143020 3.405499 3.838795 10 H 5.672977 4.552466 3.400991 3.905508 3.388725 11 H 6.239196 5.292283 3.868831 3.414861 2.145979 12 H 5.235818 4.606979 3.374400 2.137460 1.084364 13 C 3.183946 2.983136 2.554372 1.503904 2.510804 14 H 4.269745 4.021716 3.422701 2.143040 2.603789 15 H 2.950274 3.199062 2.999447 2.153526 3.139671 16 H 2.962858 2.772163 2.773645 2.154638 3.319818 17 O 1.216227 2.282476 2.900105 3.162445 4.379849 18 C 1.518484 2.439302 3.815990 4.585419 5.940890 19 H 2.134667 3.070287 4.380920 4.901547 6.297058 20 H 2.132398 3.225485 4.518840 5.305361 6.612800 21 H 2.199430 2.561310 3.978879 4.950350 6.263484 22 H 2.035985 1.008072 2.075507 3.258702 4.407124 6 7 8 9 10 6 C 0.000000 7 C 1.390054 0.000000 8 C 2.396095 1.386644 0.000000 9 H 3.381994 2.146156 1.084519 0.000000 10 H 2.154584 1.083176 2.144460 2.471945 0.000000 11 H 1.083357 2.151645 3.382658 4.284204 2.490874 12 H 2.140031 3.381227 3.838817 4.923146 4.282496 13 C 3.804173 4.324130 3.827972 4.694498 5.407073 14 H 3.978938 4.783103 4.553559 5.508832 5.843235 15 H 4.392827 4.863636 4.291304 5.081783 5.931811 16 H 4.501975 4.819473 4.110212 4.828781 5.879638 17 O 5.185619 5.039129 4.010806 4.342062 5.958022 18 C 6.577689 6.069121 4.740959 4.630419 6.859217 19 H 7.102991 6.751491 5.472409 5.489145 7.615907 20 H 7.199004 6.647315 5.335633 5.140053 7.381499 21 H 6.747659 6.072813 4.695982 4.397571 6.764536 22 H 4.712652 3.992272 2.645359 2.496541 4.705502 11 12 13 14 15 11 H 0.000000 12 H 2.461809 0.000000 13 C 4.655962 2.682595 0.000000 14 H 4.639760 2.335659 1.090747 0.000000 15 H 5.234975 3.270411 1.091120 1.776685 0.000000 16 H 5.410973 3.588277 1.092973 1.768262 1.754143 17 O 6.182428 4.963402 2.975182 3.992057 2.356920 18 C 7.655658 6.674712 4.435128 5.480481 4.202191 19 H 8.170951 6.905229 4.420420 5.371925 4.168452 20 H 8.259627 7.346718 5.184997 6.237615 4.771512 21 H 7.828711 7.084214 4.991403 6.026379 4.957958 22 H 5.778222 5.336519 3.809229 4.794241 4.135649 16 17 18 19 20 16 H 0.000000 17 O 3.075664 0.000000 18 C 3.933260 2.393555 0.000000 19 H 3.755796 2.780120 1.092125 0.000000 20 H 4.816733 2.631506 1.089544 1.760838 0.000000 21 H 4.397601 3.293175 1.091306 1.772172 1.780654 22 H 3.418753 3.142330 2.516549 3.194083 3.356267 21 22 21 H 0.000000 22 H 2.192517 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3038736 0.7531717 0.6174110 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0805475096 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.01D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.50D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000228 0.000336 -0.000250 Rot= 1.000000 -0.000073 0.000022 -0.000040 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726376327 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001160922 -0.001456262 0.001235855 2 7 0.001870857 0.003380855 -0.001782291 3 6 -0.000787332 -0.003986975 0.000258144 4 6 0.000078594 0.002056519 0.000298228 5 6 -0.000000794 0.000001114 -0.000001093 6 6 -0.000000551 0.000000353 0.000000284 7 6 0.000001864 -0.000000909 0.000000661 8 6 -0.000003348 0.000003412 -0.000004681 9 1 0.000000497 0.000000006 0.000000706 10 1 0.000000369 0.000000900 -0.000000088 11 1 0.000000265 -0.000000575 -0.000000094 12 1 0.000000259 -0.000000291 0.000000320 13 6 -0.000000361 -0.000001985 -0.000002825 14 1 -0.000000181 0.000000330 0.000001010 15 1 -0.000000875 0.000000310 -0.000000096 16 1 -0.000001173 0.000000375 0.000001321 17 8 0.000003088 0.000000209 -0.000001262 18 6 -0.000003100 0.000000600 0.000000056 19 1 -0.000000031 -0.000000238 -0.000000303 20 1 0.000001196 -0.000000206 0.000000432 21 1 -0.000001400 0.000000195 -0.000000863 22 1 0.000003080 0.000002262 -0.000003421 ------------------------------------------------------------------- Cartesian Forces: Max 0.003986975 RMS 0.000816586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002097598 RMS 0.000309234 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 7 out of 41 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= -3.40D-08 DEPred=-2.82D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.18D-02 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00019 0.00233 0.00614 0.01618 0.01964 Eigenvalues --- 0.02107 0.02172 0.02200 0.02216 0.02237 Eigenvalues --- 0.02348 0.02437 0.03050 0.04355 0.06370 Eigenvalues --- 0.06816 0.07187 0.07413 0.15009 0.15292 Eigenvalues --- 0.15407 0.15761 0.15954 0.16041 0.16054 Eigenvalues --- 0.16172 0.16257 0.16529 0.16632 0.17916 Eigenvalues --- 0.21967 0.22530 0.23948 0.25180 0.25995 Eigenvalues --- 0.27197 0.29230 0.31507 0.32697 0.33718 Eigenvalues --- 0.34443 0.34632 0.34792 0.35021 0.35130 Eigenvalues --- 0.35519 0.35620 0.35657 0.36320 0.38650 Eigenvalues --- 0.42558 0.43909 0.46599 0.47024 0.47188 Eigenvalues --- 0.48239 0.51987 0.54665 0.958621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.08168586D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.09371 -0.09371 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014821 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59794 -0.00001 0.00000 -0.00002 -0.00002 2.59792 R2 2.29834 0.00000 -0.00000 0.00000 0.00000 2.29834 R3 2.86952 0.00000 -0.00000 0.00001 0.00001 2.86953 R4 2.69313 -0.00000 0.00000 0.00001 0.00001 2.69314 R5 1.90498 -0.00000 0.00000 -0.00000 -0.00000 1.90498 R6 2.65332 0.00000 -0.00000 -0.00000 -0.00000 2.65332 R7 2.63897 -0.00000 0.00000 -0.00001 -0.00001 2.63896 R8 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R9 2.84197 -0.00000 0.00000 -0.00001 -0.00000 2.84196 R10 2.62355 -0.00000 -0.00000 -0.00000 -0.00000 2.62355 R11 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R12 2.62682 -0.00000 0.00000 0.00000 0.00000 2.62682 R13 2.04725 0.00000 -0.00000 0.00000 0.00000 2.04725 R14 2.62038 0.00000 -0.00000 0.00001 0.00000 2.62038 R15 2.04691 -0.00000 0.00000 -0.00000 -0.00000 2.04691 R16 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R17 2.06121 -0.00000 0.00000 -0.00000 0.00000 2.06121 R18 2.06192 -0.00000 -0.00000 -0.00000 -0.00000 2.06192 R19 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R20 2.06382 0.00000 -0.00001 0.00000 -0.00000 2.06382 R21 2.05894 -0.00000 0.00001 -0.00000 0.00000 2.05894 R22 2.06227 0.00000 -0.00000 0.00000 -0.00000 2.06227 A1 2.15361 -0.00000 0.00000 -0.00001 -0.00001 2.15360 A2 2.00447 0.00000 -0.00001 0.00002 0.00001 2.00448 A3 2.12508 -0.00000 0.00000 -0.00001 -0.00001 2.12508 A4 2.21265 -0.00006 0.00001 -0.00001 -0.00001 2.21265 A5 2.03423 -0.00015 -0.00000 0.00002 0.00002 2.03425 A6 2.02494 0.00005 0.00000 0.00002 0.00002 2.02495 A7 2.13480 -0.00000 -0.00000 -0.00000 -0.00000 2.13479 A8 2.04539 0.00000 -0.00000 -0.00000 -0.00000 2.04539 A9 2.10278 -0.00001 0.00000 0.00000 0.00001 2.10278 A10 2.04760 0.00001 -0.00000 0.00000 0.00000 2.04760 A11 2.14437 -0.00000 0.00000 -0.00001 -0.00001 2.14435 A12 2.09034 -0.00000 0.00000 0.00001 0.00001 2.09035 A13 2.13466 -0.00000 -0.00000 -0.00001 -0.00001 2.13465 A14 2.06503 0.00000 -0.00000 0.00001 0.00000 2.06504 A15 2.08331 -0.00000 0.00000 -0.00000 0.00000 2.08331 A16 2.08750 -0.00000 0.00000 0.00000 0.00000 2.08750 A17 2.09442 0.00000 0.00000 -0.00000 0.00000 2.09443 A18 2.10121 0.00000 -0.00000 0.00000 -0.00000 2.10121 A19 2.08208 0.00000 -0.00000 0.00000 0.00000 2.08208 A20 2.10634 0.00000 -0.00000 -0.00000 -0.00001 2.10633 A21 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09466 A22 2.11135 0.00000 -0.00000 -0.00001 -0.00001 2.11135 A23 2.07607 -0.00000 -0.00000 0.00001 0.00000 2.07608 A24 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A25 1.92606 -0.00000 0.00000 -0.00000 -0.00000 1.92606 A26 1.94035 0.00000 0.00000 0.00000 0.00001 1.94035 A27 1.93993 -0.00000 -0.00000 -0.00001 -0.00002 1.93992 A28 1.90303 0.00000 -0.00000 0.00001 0.00001 1.90304 A29 1.88744 0.00000 -0.00000 0.00000 0.00000 1.88744 A30 1.86511 0.00000 0.00000 0.00000 0.00000 1.86511 A31 1.89554 -0.00000 0.00001 -0.00002 -0.00001 1.89554 A32 1.89505 -0.00000 -0.00000 -0.00001 -0.00001 1.89504 A33 1.98727 0.00000 -0.00001 0.00004 0.00002 1.98730 A34 1.87847 0.00000 0.00000 -0.00001 -0.00001 1.87845 A35 1.89393 -0.00000 0.00001 -0.00000 0.00001 1.89394 A36 1.91063 -0.00000 -0.00001 0.00001 -0.00001 1.91062 D1 -0.00228 -0.00058 -0.00001 0.00006 0.00005 -0.00224 D2 -2.97507 0.00057 -0.00003 -0.00015 -0.00018 -2.97525 D3 -3.13630 -0.00058 -0.00006 0.00007 0.00001 -3.13630 D4 0.17410 0.00057 -0.00008 -0.00014 -0.00022 0.17388 D5 1.89508 0.00000 0.00048 0.00000 0.00048 1.89556 D6 -2.35024 -0.00000 0.00049 -0.00003 0.00045 -2.34979 D7 -0.21706 -0.00000 0.00046 -0.00001 0.00045 -0.21661 D8 -1.23907 0.00000 0.00043 0.00001 0.00044 -1.23863 D9 0.79879 -0.00000 0.00043 -0.00002 0.00041 0.79920 D10 2.93197 -0.00000 0.00041 0.00001 0.00041 2.93238 D11 0.94248 0.00210 -0.00000 0.00000 -0.00000 0.94248 D12 -2.22141 0.00139 0.00001 -0.00005 -0.00004 -2.22146 D13 -2.36714 0.00094 0.00002 0.00020 0.00022 -2.36692 D14 0.75215 0.00023 0.00003 0.00016 0.00018 0.75233 D15 -3.13953 -0.00041 0.00001 -0.00002 -0.00001 -3.13954 D16 0.04725 -0.00043 0.00001 -0.00002 -0.00002 0.04723 D17 0.02508 0.00033 0.00000 0.00003 0.00003 0.02511 D18 -3.07133 0.00030 0.00000 0.00003 0.00003 -3.07130 D19 -3.12693 0.00036 -0.00001 0.00002 0.00001 -3.12692 D20 0.03280 0.00041 -0.00001 0.00003 0.00002 0.03282 D21 -0.00721 -0.00034 0.00000 -0.00003 -0.00003 -0.00723 D22 -3.13066 -0.00029 -0.00000 -0.00002 -0.00002 -3.13069 D23 -0.02028 -0.00013 -0.00000 -0.00001 -0.00002 -0.02029 D24 -3.14086 -0.00008 -0.00000 -0.00001 -0.00002 -3.14088 D25 3.07759 -0.00011 -0.00000 -0.00001 -0.00001 3.07758 D26 -0.04299 -0.00006 -0.00000 -0.00001 -0.00001 -0.04301 D27 2.81036 0.00001 0.00001 0.00004 0.00005 2.81041 D28 -1.35895 0.00001 0.00001 0.00005 0.00006 -1.35889 D29 0.71639 0.00001 0.00001 0.00005 0.00006 0.71645 D30 -0.28498 -0.00001 0.00001 0.00004 0.00004 -0.28494 D31 1.82889 -0.00001 0.00001 0.00005 0.00006 1.82895 D32 -2.37896 -0.00001 0.00001 0.00004 0.00005 -2.37890 D33 -0.00290 -0.00007 0.00000 -0.00001 -0.00001 -0.00290 D34 -3.13380 0.00002 -0.00000 -0.00001 -0.00001 -3.13381 D35 3.11747 -0.00012 0.00000 -0.00001 -0.00000 3.11747 D36 -0.01343 -0.00002 -0.00000 -0.00000 -0.00000 -0.01343 D37 0.02151 0.00007 -0.00000 0.00001 0.00001 0.02153 D38 -3.13638 0.00011 0.00000 0.00002 0.00002 -3.13636 D39 -3.13081 -0.00002 0.00000 0.00001 0.00001 -3.13080 D40 -0.00552 0.00002 0.00001 0.00002 0.00002 -0.00550 D41 -0.01661 0.00013 -0.00000 0.00001 0.00001 -0.01660 D42 3.10665 0.00008 0.00000 0.00000 0.00000 3.10665 D43 3.14118 0.00009 -0.00000 -0.00000 -0.00000 3.14118 D44 -0.01875 0.00004 0.00000 -0.00001 -0.00001 -0.01876 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-9.395715D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3748 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2162 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5185 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4251 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0081 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4041 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3965 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3981 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5039 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3883 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0844 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3901 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3866 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0845 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0907 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0911 -DE/DX = 0.0 ! ! R19 R(13,16) 1.093 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0921 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0895 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.3928 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.8474 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.7583 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.7757 -DE/DX = -0.0001 ! ! A5 A(1,2,22) 116.5529 -DE/DX = -0.0001 ! ! A6 A(3,2,22) 116.0203 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.3148 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.1924 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.4804 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.3188 -DE/DX = 0.0 ! ! A11 A(3,4,13) 122.8631 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.7678 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.3068 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.3175 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.3648 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.605 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.0017 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.3905 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.2942 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.6844 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0149 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.9717 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.9502 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.07 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.355 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.1737 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.15 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.0356 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.1425 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.8629 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.6067 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5784 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.8623 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.6283 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.514 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.4709 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -0.1308 -DE/DX = -0.0006 ! ! D2 D(17,1,2,22) -170.4589 -DE/DX = 0.0006 ! ! D3 D(18,1,2,3) -179.6968 -DE/DX = -0.0006 ! ! D4 D(18,1,2,22) 9.9751 -DE/DX = 0.0006 ! ! D5 D(2,1,18,19) 108.5803 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -134.6588 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -12.4366 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -70.9936 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 45.7673 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 167.9895 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.0001 -DE/DX = 0.0021 ! ! D12 D(1,2,3,8) -127.2777 -DE/DX = 0.0014 ! ! D13 D(22,2,3,4) -135.6271 -DE/DX = 0.0009 ! ! D14 D(22,2,3,8) 43.0951 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -179.882 -DE/DX = -0.0004 ! ! D16 D(2,3,4,13) 2.707 -DE/DX = -0.0004 ! ! D17 D(8,3,4,5) 1.4368 -DE/DX = 0.0003 ! ! D18 D(8,3,4,13) -175.9742 -DE/DX = 0.0003 ! ! D19 D(2,3,8,7) -179.1598 -DE/DX = 0.0004 ! ! D20 D(2,3,8,9) 1.8793 -DE/DX = 0.0004 ! ! D21 D(4,3,8,7) -0.4129 -DE/DX = -0.0003 ! ! D22 D(4,3,8,9) -179.3737 -DE/DX = -0.0003 ! ! D23 D(3,4,5,6) -1.1617 -DE/DX = -0.0001 ! ! D24 D(3,4,5,12) -179.958 -DE/DX = -0.0001 ! ! D25 D(13,4,5,6) 176.3331 -DE/DX = -0.0001 ! ! D26 D(13,4,5,12) -2.4632 -DE/DX = -0.0001 ! ! D27 D(3,4,13,14) 161.022 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -77.8622 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 41.0459 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -16.3281 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 104.7877 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -136.3042 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.166 -DE/DX = -0.0001 ! ! D34 D(4,5,6,11) -179.5534 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 178.6181 -DE/DX = -0.0001 ! ! D36 D(12,5,6,11) -0.7693 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 1.2327 -DE/DX = 0.0001 ! ! D38 D(5,6,7,10) -179.7015 -DE/DX = 0.0001 ! ! D39 D(11,6,7,8) -179.3823 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) -0.3165 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.9514 -DE/DX = 0.0001 ! ! D42 D(6,7,8,9) 177.9979 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) 179.9764 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) -1.0743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02678839 RMS(Int)= 0.01152573 Iteration 2 RMS(Cart)= 0.00065870 RMS(Int)= 0.01151875 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.01151875 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01151875 Iteration 1 RMS(Cart)= 0.01484438 RMS(Int)= 0.00631277 Iteration 2 RMS(Cart)= 0.00818943 RMS(Int)= 0.00704912 Iteration 3 RMS(Cart)= 0.00450049 RMS(Int)= 0.00796596 Iteration 4 RMS(Cart)= 0.00246795 RMS(Int)= 0.00857355 Iteration 5 RMS(Cart)= 0.00135177 RMS(Int)= 0.00893073 Iteration 6 RMS(Cart)= 0.00073993 RMS(Int)= 0.00913257 Iteration 7 RMS(Cart)= 0.00040488 RMS(Int)= 0.00924478 Iteration 8 RMS(Cart)= 0.00022150 RMS(Int)= 0.00930666 Iteration 9 RMS(Cart)= 0.00012116 RMS(Int)= 0.00934066 Iteration 10 RMS(Cart)= 0.00006628 RMS(Int)= 0.00935930 Iteration 11 RMS(Cart)= 0.00003625 RMS(Int)= 0.00936951 Iteration 12 RMS(Cart)= 0.00001983 RMS(Int)= 0.00937510 Iteration 13 RMS(Cart)= 0.00001084 RMS(Int)= 0.00937816 Iteration 14 RMS(Cart)= 0.00000593 RMS(Int)= 0.00937983 Iteration 15 RMS(Cart)= 0.00000324 RMS(Int)= 0.00938075 Iteration 16 RMS(Cart)= 0.00000177 RMS(Int)= 0.00938125 Iteration 17 RMS(Cart)= 0.00000097 RMS(Int)= 0.00938152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268604 -0.494118 0.174811 2 7 0 0.080538 0.290403 1.248868 3 6 0 1.186788 0.085432 2.123741 4 6 0 2.516940 0.130195 1.675439 5 6 0 3.523163 -0.051071 2.629039 6 6 0 3.244152 -0.233491 3.976538 7 6 0 1.923763 -0.229109 4.410301 8 6 0 0.905071 -0.074030 3.482421 9 1 0 -0.130399 -0.095680 3.804184 10 1 0 1.686111 -0.357390 5.459283 11 1 0 4.053605 -0.361880 4.685047 12 1 0 4.555706 -0.024505 2.298827 13 6 0 2.886969 0.415518 0.245920 14 1 0 3.929265 0.730138 0.179332 15 1 0 2.739969 -0.464378 -0.382409 16 1 0 2.264106 1.210787 -0.171434 17 8 0 0.376454 -1.460101 -0.186941 18 6 0 -1.531003 -0.059731 -0.548726 19 1 0 -1.250377 0.359791 -1.517574 20 1 0 -2.144601 -0.940884 -0.735684 21 1 0 -2.117612 0.683731 -0.005682 22 1 0 -0.622915 0.940372 1.563552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375126 0.000000 3 C 2.500475 1.425203 0.000000 4 C 3.225044 2.478646 1.404380 0.000000 5 C 4.538395 3.724667 2.394287 1.398104 0.000000 6 C 5.182713 4.209881 2.786990 2.440525 1.388121 7 C 4.776618 3.696218 2.422896 2.821424 2.400557 8 C 3.534724 2.408615 1.396712 2.430024 2.753760 9 H 3.653793 2.592913 2.142819 3.404554 3.838161 10 H 5.636067 4.552482 3.401655 3.904548 3.388048 11 H 6.248296 5.293209 3.870273 3.414852 2.145959 12 H 5.292065 4.607462 3.375256 2.137548 1.084385 13 C 3.284834 2.982887 2.554562 1.503947 2.510320 14 H 4.372748 4.018702 3.423091 2.143111 2.603127 15 H 3.059884 3.209880 2.999242 2.153601 3.138955 16 H 3.072655 2.762668 2.773962 2.154656 3.319663 17 O 1.216588 2.283281 2.895611 3.252566 4.451616 18 C 1.518502 2.439468 3.814386 4.622643 5.970165 19 H 2.134761 3.070725 4.390242 4.943756 6.336395 20 H 2.132596 3.225795 4.508635 5.356369 6.651066 21 H 2.199713 2.561341 3.976363 4.961012 6.268974 22 H 2.027782 1.008133 2.078403 3.244626 4.394108 6 7 8 9 10 6 C 0.000000 7 C 1.389819 0.000000 8 C 2.396013 1.386630 0.000000 9 H 3.381759 2.145871 1.084527 0.000000 10 H 2.154385 1.083188 2.144364 2.471346 0.000000 11 H 1.083366 2.151590 3.382666 4.284002 2.490881 12 H 2.139759 3.380431 3.838031 4.922474 4.281807 13 C 3.803460 4.322659 3.826554 4.693302 5.405424 14 H 3.977026 4.779466 4.550036 5.504762 5.838864 15 H 4.394079 4.867404 4.296060 5.089452 5.936955 16 H 4.500234 4.814710 4.104679 4.821416 5.873520 17 O 5.202194 5.004412 3.957884 4.248249 5.900086 18 C 6.581057 6.046160 4.710076 4.572834 6.821627 19 H 7.123064 6.749939 5.462061 5.457372 7.603541 20 H 7.193337 6.598437 5.276774 5.038033 7.307012 21 H 6.741505 6.055320 4.677358 4.367102 6.739294 22 H 4.706874 3.994651 2.654395 2.517222 4.710892 11 12 13 14 15 11 H 0.000000 12 H 2.461702 0.000000 13 C 4.655238 2.681927 0.000000 14 H 4.637826 2.335417 1.090779 0.000000 15 H 5.235958 3.267937 1.091157 1.776751 0.000000 16 H 5.409344 3.588811 1.092975 1.768280 1.754176 17 O 6.201919 5.070121 3.163543 4.189721 2.572135 18 C 7.659734 6.719958 4.513957 5.564934 4.293321 19 H 8.193018 6.958678 4.497850 5.463089 4.229742 20 H 8.254533 7.412295 5.302836 6.365643 4.920456 21 H 7.821775 7.095459 5.018075 6.049884 5.005614 22 H 5.771432 5.318809 3.785619 4.762626 4.131474 16 17 18 19 20 16 H 0.000000 17 O 3.270644 0.000000 18 C 4.019878 2.393808 0.000000 19 H 3.858482 2.780138 1.092435 0.000000 20 H 4.938093 2.631809 1.089901 1.761460 0.000000 21 H 4.416414 3.293817 1.091669 1.772808 1.781293 22 H 3.379082 3.134522 2.507299 3.197518 3.337834 21 22 21 H 0.000000 22 H 2.182311 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2642444 0.7467892 0.6172469 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.6190576121 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.92D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.57D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.022244 -0.031545 0.008590 Rot= 0.999991 0.003305 -0.001778 0.001753 Ang= 0.47 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726372096 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201633 -0.002928426 0.000857402 2 7 -0.000361951 0.001943028 -0.003054094 3 6 0.000282445 0.000913736 0.002859852 4 6 -0.000512784 0.000771960 0.000716370 5 6 0.000148995 -0.000059418 -0.000546225 6 6 -0.000253708 0.000238150 0.000157085 7 6 0.000193012 -0.000255632 0.000298097 8 6 -0.000088664 -0.001585215 -0.000754721 9 1 0.000036078 -0.000022954 -0.000077233 10 1 0.000025873 0.000031969 0.000013810 11 1 0.000002081 -0.000044313 -0.000020101 12 1 0.000028875 -0.000000448 0.000022234 13 6 -0.001898799 -0.000381371 -0.000192052 14 1 -0.000145086 -0.000560404 -0.000370051 15 1 -0.000087093 -0.000781583 -0.000489388 16 1 -0.000087912 -0.000031496 0.000172781 17 8 0.001630108 0.001954324 -0.000154424 18 6 -0.000085259 0.000091737 -0.000232855 19 1 -0.000109078 -0.000081357 0.000207636 20 1 0.000155491 0.000178646 0.000029955 21 1 0.000117946 -0.000106623 -0.000166748 22 1 0.000807798 0.000715690 0.000722668 ------------------------------------------------------------------- Cartesian Forces: Max 0.003054094 RMS 0.000873874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005988743 RMS 0.001285972 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 8 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00019 0.00233 0.00648 0.01620 0.01965 Eigenvalues --- 0.02111 0.02173 0.02200 0.02216 0.02237 Eigenvalues --- 0.02349 0.02439 0.03065 0.04357 0.06371 Eigenvalues --- 0.06816 0.07188 0.07414 0.14982 0.15290 Eigenvalues --- 0.15386 0.15755 0.15929 0.16040 0.16053 Eigenvalues --- 0.16171 0.16251 0.16520 0.16618 0.17928 Eigenvalues --- 0.21968 0.22502 0.23921 0.25183 0.26003 Eigenvalues --- 0.27164 0.29228 0.31508 0.32696 0.33718 Eigenvalues --- 0.34443 0.34632 0.34792 0.35020 0.35129 Eigenvalues --- 0.35519 0.35620 0.35657 0.36320 0.38630 Eigenvalues --- 0.42549 0.43897 0.46595 0.47024 0.47188 Eigenvalues --- 0.48237 0.51972 0.54611 0.958621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.14908802D-04 EMin= 1.90094109D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02511319 RMS(Int)= 0.00024010 Iteration 2 RMS(Cart)= 0.00040121 RMS(Int)= 0.00004448 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004448 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59861 -0.00040 0.00000 0.00052 0.00052 2.59913 R2 2.29902 -0.00064 0.00000 -0.00058 -0.00058 2.29844 R3 2.86955 0.00003 0.00000 -0.00061 -0.00061 2.86895 R4 2.69324 -0.00048 0.00000 0.00319 0.00319 2.69643 R5 1.90510 0.00012 0.00000 0.00031 0.00031 1.90541 R6 2.65389 -0.00313 0.00000 -0.00243 -0.00242 2.65147 R7 2.63940 -0.00079 0.00000 -0.00217 -0.00217 2.63724 R8 2.64203 -0.00045 0.00000 -0.00094 -0.00094 2.64109 R9 2.84205 -0.00004 0.00000 -0.00088 -0.00088 2.84117 R10 2.62317 0.00063 0.00000 0.00104 0.00104 2.62420 R11 2.04919 0.00002 0.00000 -0.00005 -0.00005 2.04914 R12 2.62638 0.00060 0.00000 0.00047 0.00047 2.62684 R13 2.04727 -0.00001 0.00000 0.00007 0.00007 2.04733 R14 2.62035 0.00053 0.00000 0.00107 0.00107 2.62142 R15 2.04693 0.00000 0.00000 0.00001 0.00001 2.04694 R16 2.04946 -0.00006 0.00000 -0.00022 -0.00022 2.04924 R17 2.06127 -0.00028 0.00000 -0.00023 -0.00023 2.06104 R18 2.06199 0.00092 0.00000 0.00110 0.00110 2.06309 R19 2.06542 -0.00004 0.00000 -0.00007 -0.00007 2.06535 R20 2.06440 -0.00024 0.00000 -0.00064 -0.00064 2.06376 R21 2.05962 -0.00024 0.00000 -0.00040 -0.00040 2.05921 R22 2.06296 -0.00022 0.00000 -0.00064 -0.00064 2.06232 A1 2.15390 -0.00201 0.00000 -0.00334 -0.00336 2.15054 A2 2.00428 0.00112 0.00000 0.00248 0.00246 2.00674 A3 2.12498 0.00088 0.00000 0.00078 0.00076 2.12574 A4 2.20743 -0.00502 0.00000 -0.01467 -0.01470 2.19272 A5 2.02024 0.00386 0.00000 0.01316 0.01311 2.03335 A6 2.02944 0.00111 0.00000 -0.00167 -0.00170 2.02774 A7 2.13488 -0.00599 0.00000 -0.01156 -0.01171 2.12317 A8 2.04542 0.00453 0.00000 0.00946 0.00933 2.05475 A9 2.10041 0.00152 0.00000 0.00408 0.00396 2.10437 A10 2.04857 0.00061 0.00000 0.00085 0.00082 2.04939 A11 2.14421 -0.00388 0.00000 -0.00698 -0.00703 2.13718 A12 2.08959 0.00330 0.00000 0.00676 0.00671 2.09631 A13 2.13469 -0.00100 0.00000 -0.00308 -0.00309 2.13160 A14 2.06510 0.00052 0.00000 0.00200 0.00200 2.06711 A15 2.08313 0.00048 0.00000 0.00120 0.00120 2.08433 A16 2.08692 0.00018 0.00000 0.00217 0.00214 2.08906 A17 2.09468 -0.00010 0.00000 -0.00059 -0.00059 2.09409 A18 2.10146 -0.00007 0.00000 -0.00146 -0.00146 2.10000 A19 2.08227 -0.00019 0.00000 0.00002 -0.00000 2.08226 A20 2.10634 0.00007 0.00000 -0.00074 -0.00073 2.10562 A21 2.09450 0.00012 0.00000 0.00071 0.00072 2.09522 A22 2.11242 -0.00108 0.00000 -0.00312 -0.00313 2.10929 A23 2.07540 0.00048 0.00000 0.00100 0.00100 2.07640 A24 2.09516 0.00061 0.00000 0.00222 0.00222 2.09738 A25 1.92607 0.00055 0.00000 0.00297 0.00297 1.92904 A26 1.94036 -0.00020 0.00000 -0.00353 -0.00353 1.93683 A27 1.93990 -0.00027 0.00000 0.00017 0.00017 1.94007 A28 1.90305 -0.00035 0.00000 -0.00273 -0.00273 1.90031 A29 1.88743 0.00013 0.00000 0.00134 0.00134 1.88877 A30 1.86511 0.00012 0.00000 0.00179 0.00179 1.86690 A31 1.89534 0.00005 0.00000 0.00029 0.00029 1.89563 A32 1.89494 -0.00004 0.00000 0.00007 0.00007 1.89501 A33 1.98725 0.00006 0.00000 0.00020 0.00020 1.98745 A34 1.87860 -0.00002 0.00000 -0.00082 -0.00082 1.87777 A35 1.89407 -0.00007 0.00000 0.00028 0.00028 1.89435 A36 1.91071 0.00001 0.00000 -0.00008 -0.00008 1.91063 D1 -0.04494 -0.00130 0.00000 -0.03145 -0.03148 -0.07642 D2 -2.93253 -0.00141 0.00000 -0.01648 -0.01644 -2.94897 D3 3.10419 -0.00038 0.00000 -0.01968 -0.01972 3.08446 D4 0.21660 -0.00049 0.00000 -0.00471 -0.00469 0.21191 D5 1.89555 -0.00044 0.00000 0.01290 0.01289 1.90845 D6 -2.34979 -0.00046 0.00000 0.01212 0.01211 -2.33768 D7 -0.21661 -0.00043 0.00000 0.01220 0.01219 -0.20441 D8 -1.23864 0.00047 0.00000 0.02448 0.02448 -1.21416 D9 0.79920 0.00045 0.00000 0.02369 0.02370 0.82290 D10 2.93238 0.00048 0.00000 0.02378 0.02378 2.95617 D11 1.09955 -0.00178 0.00000 0.00000 0.00000 1.09955 D12 -2.11740 -0.00072 0.00000 0.03034 0.03027 -2.08712 D13 -2.29721 -0.00132 0.00000 -0.01317 -0.01310 -2.31031 D14 0.76902 -0.00026 0.00000 0.01717 0.01717 0.78619 D15 3.11329 0.00042 0.00000 0.00943 0.00925 3.12254 D16 0.01521 -0.00043 0.00000 -0.00761 -0.00770 0.00752 D17 0.04937 -0.00078 0.00000 -0.02204 -0.02207 0.02730 D18 -3.04870 -0.00164 0.00000 -0.03908 -0.03902 -3.08772 D19 -3.09997 0.00006 0.00000 -0.00802 -0.00821 -3.10818 D20 0.06337 -0.00023 0.00000 -0.01365 -0.01380 0.04957 D21 -0.03217 0.00075 0.00000 0.02097 0.02101 -0.01116 D22 3.13117 0.00046 0.00000 0.01534 0.01541 -3.13660 D23 -0.02990 0.00034 0.00000 0.00874 0.00867 -0.02123 D24 3.13620 0.00005 0.00000 0.00298 0.00294 3.13914 D25 3.06960 0.00098 0.00000 0.02486 0.02485 3.09445 D26 -0.04749 0.00069 0.00000 0.01910 0.01912 -0.02837 D27 2.81128 0.00073 0.00000 0.02589 0.02587 2.83716 D28 -1.35799 0.00053 0.00000 0.02208 0.02207 -1.33593 D29 0.71733 0.00038 0.00000 0.02213 0.02211 0.73945 D30 -0.28581 -0.00007 0.00000 0.00862 0.00863 -0.27718 D31 1.82810 -0.00027 0.00000 0.00481 0.00483 1.83292 D32 -2.37976 -0.00042 0.00000 0.00486 0.00487 -2.37488 D33 -0.00799 0.00024 0.00000 0.00647 0.00650 -0.00149 D34 -3.13214 -0.00012 0.00000 -0.00127 -0.00125 -3.13339 D35 3.10885 0.00054 0.00000 0.01230 0.01229 3.12115 D36 -0.01530 0.00017 0.00000 0.00456 0.00455 -0.01075 D37 0.02667 -0.00034 0.00000 -0.00823 -0.00821 0.01846 D38 -3.12814 -0.00026 0.00000 -0.00891 -0.00892 -3.13706 D39 -3.13244 0.00003 0.00000 -0.00045 -0.00043 -3.13286 D40 -0.00406 0.00010 0.00000 -0.00113 -0.00114 -0.00520 D41 -0.00685 -0.00018 0.00000 -0.00536 -0.00539 -0.01224 D42 3.11275 0.00012 0.00000 0.00032 0.00026 3.11300 D43 -3.13532 -0.00026 0.00000 -0.00468 -0.00467 -3.13999 D44 -0.01572 0.00004 0.00000 0.00100 0.00097 -0.01475 Item Value Threshold Converged? Maximum Force 0.005987 0.000450 NO RMS Force 0.001265 0.000300 NO Maximum Displacement 0.103066 0.001800 NO RMS Displacement 0.025197 0.001200 NO Predicted change in Energy=-3.112993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250032 -0.476350 0.182619 2 7 0 0.083525 0.324047 1.250246 3 6 0 1.183417 0.114410 2.134729 4 6 0 2.510411 0.147516 1.680107 5 6 0 3.520138 -0.046194 2.626802 6 6 0 3.242579 -0.239764 3.973611 7 6 0 1.923249 -0.242050 4.411383 8 6 0 0.901420 -0.072266 3.488698 9 1 0 -0.133698 -0.098238 3.810888 10 1 0 1.689424 -0.387457 5.458994 11 1 0 4.053113 -0.379064 4.678871 12 1 0 4.551650 -0.026150 2.293008 13 6 0 2.864551 0.413320 0.243309 14 1 0 3.913411 0.698870 0.154495 15 1 0 2.685429 -0.469778 -0.373094 16 1 0 2.254517 1.220211 -0.170570 17 8 0 0.419619 -1.427896 -0.171598 18 6 0 -1.515623 -0.071234 -0.551572 19 1 0 -1.238441 0.329800 -1.528821 20 1 0 -2.119294 -0.962544 -0.720588 21 1 0 -2.111025 0.677026 -0.025639 22 1 0 -0.621249 0.973785 1.562976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375399 0.000000 3 C 2.492892 1.426892 0.000000 4 C 3.201832 2.470975 1.403100 0.000000 5 C 4.513674 3.720523 2.393364 1.397606 0.000000 6 C 5.160032 4.208826 2.783356 2.438486 1.388669 7 C 4.760304 3.701059 2.420241 2.820707 2.402737 8 C 3.524101 2.415923 1.395566 2.430671 2.757033 9 H 3.649772 2.604303 2.142316 3.404693 3.841261 10 H 5.622235 4.560560 3.399802 3.903870 3.389585 11 H 6.224372 5.292207 3.866695 3.413180 2.146125 12 H 5.264273 4.601535 3.374878 2.138332 1.084360 13 C 3.239726 2.959053 2.548142 1.503481 2.514356 14 H 4.326221 4.001148 3.422833 2.144736 2.611912 15 H 2.987607 3.167854 2.981022 2.151120 3.142537 16 H 3.045625 2.745002 2.772085 2.154335 3.321275 17 O 1.216282 2.281207 2.877715 3.206579 4.399246 18 C 1.518182 2.441326 3.812545 4.608383 5.954963 19 H 2.134445 3.077473 4.396975 4.938050 6.328874 20 H 2.132207 3.223650 4.496729 5.331955 6.621776 21 H 2.199305 2.562914 3.979583 4.954556 6.266457 22 H 2.036192 1.008298 2.079001 3.240946 4.395812 6 7 8 9 10 6 C 0.000000 7 C 1.390065 0.000000 8 C 2.396711 1.387194 0.000000 9 H 3.383158 2.147628 1.084412 0.000000 10 H 2.154175 1.083193 2.145311 2.474606 0.000000 11 H 1.083403 2.150964 3.382870 4.285049 2.489115 12 H 2.140963 3.382694 3.841351 4.925610 4.283264 13 C 3.805860 4.323008 3.823902 4.688156 5.406065 14 H 3.989574 4.792408 4.558910 5.512139 5.853541 15 H 4.388299 4.850155 4.272487 5.058777 5.917099 16 H 4.503557 4.821020 4.109941 4.826373 5.881829 17 O 5.153981 4.966976 3.932891 4.234896 5.865022 18 C 6.568574 6.040359 4.708066 4.576188 6.819034 19 H 7.119038 6.753467 5.469567 5.469567 7.610283 20 H 7.162932 6.572549 5.256938 5.022339 7.281778 21 H 6.745041 6.066896 4.689012 4.385178 6.757051 22 H 4.713069 4.008259 2.668548 2.537724 4.729814 11 12 13 14 15 11 H 0.000000 12 H 2.462809 0.000000 13 C 4.659910 2.690855 0.000000 14 H 4.653110 2.346539 1.090658 0.000000 15 H 5.234610 3.284461 1.091741 1.775395 0.000000 16 H 5.413843 3.591581 1.092937 1.769009 1.755780 17 O 6.150559 5.011273 3.088676 4.103176 2.468297 18 C 7.646118 6.701154 4.478008 5.528653 4.223687 19 H 8.187702 6.946814 4.470119 5.432434 4.167947 20 H 8.221509 7.379708 5.259355 6.318196 4.842410 21 H 7.825876 7.089557 4.989813 6.027168 4.943871 22 H 5.778292 5.318994 3.769143 4.756315 4.094674 16 17 18 19 20 16 H 0.000000 17 O 3.221696 0.000000 18 C 4.003367 2.393757 0.000000 19 H 3.852069 2.771410 1.092096 0.000000 20 H 4.919062 2.638943 1.089687 1.760482 0.000000 21 H 4.401592 3.294869 1.091331 1.772436 1.780790 22 H 3.366888 3.140099 2.522555 3.217896 3.347861 21 22 21 H 0.000000 22 H 2.197998 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2751474 0.7528479 0.6216732 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.7623952528 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.96D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.76D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.010017 0.018366 0.002862 Rot= 0.999999 -0.001220 0.000597 -0.000777 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726761057 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040794 -0.000767998 0.000293419 2 7 0.000096204 0.000857614 -0.000754914 3 6 -0.000124260 -0.000647969 0.000693941 4 6 0.000040676 0.000494146 0.000361902 5 6 -0.000037251 0.000007362 -0.000192571 6 6 -0.000121078 0.000041662 0.000141599 7 6 0.000215275 -0.000106290 0.000029427 8 6 -0.000103360 -0.000142687 -0.000383038 9 1 0.000009286 -0.000007182 0.000050665 10 1 -0.000016462 0.000012754 -0.000017974 11 1 0.000021180 -0.000008334 -0.000022392 12 1 0.000016673 0.000003641 0.000031121 13 6 -0.000436912 -0.000075357 -0.000223474 14 1 -0.000012056 -0.000142178 -0.000075955 15 1 -0.000126442 -0.000173503 -0.000072023 16 1 0.000019668 -0.000041509 0.000043531 17 8 0.000478055 0.000572359 0.000045323 18 6 -0.000056646 0.000122125 -0.000076592 19 1 0.000010608 -0.000046881 0.000058934 20 1 0.000009581 -0.000001267 0.000032381 21 1 0.000022958 -0.000029234 0.000005331 22 1 0.000135096 0.000078724 0.000031362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857614 RMS 0.000262469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001480304 RMS 0.000330656 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 8 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.89D-04 DEPred=-3.11D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.8643D+00 3.3448D-01 Trust test= 1.25D+00 RLast= 1.11D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.00231 0.00660 0.01620 0.01954 Eigenvalues --- 0.02043 0.02172 0.02201 0.02213 0.02236 Eigenvalues --- 0.02328 0.02399 0.03066 0.04339 0.06366 Eigenvalues --- 0.06811 0.07188 0.07413 0.14921 0.15288 Eigenvalues --- 0.15396 0.15754 0.15917 0.16031 0.16047 Eigenvalues --- 0.16171 0.16238 0.16526 0.16632 0.17785 Eigenvalues --- 0.21962 0.22133 0.23934 0.24792 0.25683 Eigenvalues --- 0.26897 0.28103 0.31498 0.32685 0.33675 Eigenvalues --- 0.34390 0.34634 0.34790 0.34960 0.35054 Eigenvalues --- 0.35519 0.35615 0.35638 0.36318 0.37965 Eigenvalues --- 0.42001 0.43461 0.46597 0.47021 0.47184 Eigenvalues --- 0.47980 0.51741 0.52881 0.958431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.15904524D-05 EMin= 1.90109252D-04 Quartic linear search produced a step of 0.30226. Iteration 1 RMS(Cart)= 0.01618749 RMS(Int)= 0.00025525 Iteration 2 RMS(Cart)= 0.00026828 RMS(Int)= 0.00001623 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001623 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59913 -0.00029 0.00016 -0.00015 0.00001 2.59914 R2 2.29844 -0.00020 -0.00017 -0.00013 -0.00031 2.29813 R3 2.86895 0.00001 -0.00018 0.00008 -0.00010 2.86885 R4 2.69643 -0.00016 0.00096 -0.00029 0.00067 2.69711 R5 1.90541 -0.00003 0.00009 -0.00015 -0.00006 1.90535 R6 2.65147 -0.00066 -0.00073 0.00078 0.00005 2.65153 R7 2.63724 -0.00032 -0.00065 -0.00058 -0.00124 2.63600 R8 2.64109 -0.00016 -0.00028 -0.00042 -0.00070 2.64039 R9 2.84117 0.00010 -0.00027 0.00052 0.00025 2.84142 R10 2.62420 0.00016 0.00031 0.00026 0.00057 2.62478 R11 2.04914 0.00001 -0.00001 0.00000 -0.00001 2.04913 R12 2.62684 0.00006 0.00014 -0.00053 -0.00039 2.62645 R13 2.04733 0.00000 0.00002 -0.00000 0.00002 2.04735 R14 2.62142 0.00021 0.00032 0.00044 0.00076 2.62217 R15 2.04694 -0.00002 0.00000 -0.00006 -0.00005 2.04688 R16 2.04924 0.00001 -0.00007 0.00012 0.00005 2.04929 R17 2.06104 -0.00004 -0.00007 -0.00001 -0.00008 2.06096 R18 2.06309 0.00020 0.00033 -0.00024 0.00010 2.06319 R19 2.06535 -0.00006 -0.00002 0.00002 -0.00000 2.06535 R20 2.06376 -0.00007 -0.00019 0.00019 -0.00001 2.06376 R21 2.05921 -0.00001 -0.00012 -0.00025 -0.00037 2.05884 R22 2.06232 -0.00003 -0.00019 0.00018 -0.00001 2.06231 A1 2.15054 -0.00065 -0.00101 -0.00055 -0.00157 2.14897 A2 2.00674 0.00027 0.00074 -0.00087 -0.00014 2.00660 A3 2.12574 0.00038 0.00023 0.00139 0.00161 2.12734 A4 2.19272 -0.00139 -0.00444 -0.00058 -0.00506 2.18767 A5 2.03335 0.00086 0.00396 -0.00161 0.00231 2.03566 A6 2.02774 0.00050 -0.00051 0.00032 -0.00022 2.02752 A7 2.12317 -0.00148 -0.00354 0.00015 -0.00344 2.11973 A8 2.05475 0.00113 0.00282 -0.00004 0.00274 2.05749 A9 2.10437 0.00035 0.00120 -0.00035 0.00081 2.10519 A10 2.04939 0.00016 0.00025 0.00011 0.00034 2.04973 A11 2.13718 -0.00101 -0.00212 -0.00033 -0.00247 2.13471 A12 2.09631 0.00085 0.00203 0.00025 0.00226 2.09857 A13 2.13160 -0.00024 -0.00094 0.00017 -0.00077 2.13083 A14 2.06711 0.00015 0.00061 0.00022 0.00083 2.06793 A15 2.08433 0.00009 0.00036 -0.00040 -0.00004 2.08428 A16 2.08906 0.00001 0.00065 -0.00039 0.00025 2.08930 A17 2.09409 -0.00003 -0.00018 -0.00022 -0.00039 2.09369 A18 2.10000 0.00003 -0.00044 0.00060 0.00016 2.10016 A19 2.08226 0.00002 -0.00000 0.00040 0.00039 2.08265 A20 2.10562 0.00001 -0.00022 0.00030 0.00008 2.10570 A21 2.09522 -0.00003 0.00022 -0.00068 -0.00046 2.09476 A22 2.10929 -0.00030 -0.00095 -0.00000 -0.00095 2.10834 A23 2.07640 0.00020 0.00030 0.00094 0.00124 2.07764 A24 2.09738 0.00010 0.00067 -0.00095 -0.00028 2.09709 A25 1.92904 0.00014 0.00090 0.00008 0.00097 1.93001 A26 1.93683 -0.00014 -0.00107 -0.00066 -0.00172 1.93511 A27 1.94007 -0.00003 0.00005 -0.00014 -0.00009 1.93998 A28 1.90031 -0.00002 -0.00083 0.00096 0.00014 1.90045 A29 1.88877 0.00003 0.00041 0.00012 0.00052 1.88929 A30 1.86690 0.00002 0.00054 -0.00033 0.00021 1.86712 A31 1.89563 -0.00003 0.00009 0.00062 0.00071 1.89634 A32 1.89501 -0.00003 0.00002 -0.00012 -0.00010 1.89490 A33 1.98745 -0.00001 0.00006 -0.00167 -0.00160 1.98585 A34 1.87777 0.00003 -0.00025 0.00140 0.00115 1.87892 A35 1.89435 0.00004 0.00008 -0.00041 -0.00032 1.89402 A36 1.91063 0.00001 -0.00002 0.00035 0.00033 1.91095 D1 -0.07642 -0.00039 -0.00951 -0.00262 -0.01214 -0.08856 D2 -2.94897 -0.00034 -0.00497 0.00572 0.00077 -2.94820 D3 3.08446 -0.00018 -0.00596 -0.00056 -0.00654 3.07793 D4 0.21191 -0.00013 -0.00142 0.00779 0.00638 0.21829 D5 1.90845 -0.00010 0.00390 -0.04262 -0.03873 1.86972 D6 -2.33768 -0.00010 0.00366 -0.04069 -0.03703 -2.37471 D7 -0.20441 -0.00011 0.00369 -0.04145 -0.03777 -0.24218 D8 -1.21416 0.00013 0.00740 -0.04056 -0.03316 -1.24732 D9 0.82290 0.00013 0.00716 -0.03863 -0.03146 0.79144 D10 2.95617 0.00011 0.00719 -0.03939 -0.03220 2.92397 D11 1.09955 -0.00029 0.00000 0.00000 0.00000 1.09956 D12 -2.08712 -0.00017 0.00915 -0.00616 0.00297 -2.08416 D13 -2.31031 -0.00029 -0.00396 -0.00859 -0.01252 -2.32283 D14 0.78619 -0.00017 0.00519 -0.01475 -0.00955 0.77665 D15 3.12254 0.00002 0.00280 -0.00254 0.00020 3.12274 D16 0.00752 -0.00022 -0.00233 -0.00394 -0.00629 0.00123 D17 0.02730 -0.00012 -0.00667 0.00378 -0.00290 0.02441 D18 -3.08772 -0.00036 -0.01179 0.00238 -0.00938 -3.09711 D19 -3.10818 0.00004 -0.00248 0.00190 -0.00064 -3.10882 D20 0.04957 -0.00001 -0.00417 0.00316 -0.00106 0.04851 D21 -0.01116 0.00011 0.00635 -0.00417 0.00219 -0.00898 D22 -3.13660 0.00006 0.00466 -0.00291 0.00177 -3.13484 D23 -0.02123 0.00005 0.00262 -0.00150 0.00110 -0.02013 D24 3.13914 -0.00001 0.00089 -0.00091 -0.00003 3.13911 D25 3.09445 0.00025 0.00751 -0.00015 0.00737 3.10182 D26 -0.02837 0.00019 0.00578 0.00044 0.00624 -0.02213 D27 2.83716 0.00023 0.00782 0.01291 0.02073 2.85788 D28 -1.33593 0.00021 0.00667 0.01374 0.02040 -1.31553 D29 0.73945 0.00012 0.00668 0.01281 0.01948 0.75893 D30 -0.27718 -0.00000 0.00261 0.01148 0.01410 -0.26308 D31 1.83292 -0.00003 0.00146 0.01231 0.01377 1.84669 D32 -2.37488 -0.00011 0.00147 0.01138 0.01285 -2.36203 D33 -0.00149 0.00005 0.00196 -0.00048 0.00149 -0.00000 D34 -3.13339 -0.00003 -0.00038 0.00007 -0.00030 -3.13369 D35 3.12115 0.00011 0.00372 -0.00107 0.00264 3.12379 D36 -0.01075 0.00004 0.00137 -0.00052 0.00085 -0.00990 D37 0.01846 -0.00007 -0.00248 0.00021 -0.00226 0.01620 D38 -3.13706 -0.00004 -0.00270 0.00116 -0.00154 -3.13861 D39 -3.13286 0.00000 -0.00013 -0.00034 -0.00046 -3.13333 D40 -0.00520 0.00003 -0.00034 0.00060 0.00026 -0.00495 D41 -0.01224 -0.00001 -0.00163 0.00210 0.00046 -0.01179 D42 3.11300 0.00004 0.00008 0.00084 0.00090 3.11390 D43 -3.13999 -0.00004 -0.00141 0.00115 -0.00026 -3.14025 D44 -0.01475 0.00001 0.00029 -0.00011 0.00018 -0.01457 Item Value Threshold Converged? Maximum Force 0.001480 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.062178 0.001800 NO RMS Displacement 0.016192 0.001200 NO Predicted change in Energy=-2.666157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243999 -0.471526 0.184202 2 7 0 0.084405 0.332987 1.250338 3 6 0 1.182134 0.120794 2.137468 4 6 0 2.508619 0.150426 1.681039 5 6 0 3.519204 -0.045099 2.625896 6 6 0 3.242282 -0.238503 3.973174 7 6 0 1.923501 -0.240416 4.411943 8 6 0 0.900433 -0.067727 3.490570 9 1 0 -0.134237 -0.092639 3.814369 10 1 0 1.690335 -0.387087 5.459496 11 1 0 4.053393 -0.379601 4.677429 12 1 0 4.550467 -0.027864 2.291200 13 6 0 2.857543 0.406815 0.241119 14 1 0 3.910985 0.671597 0.143187 15 1 0 2.656325 -0.474692 -0.370817 16 1 0 2.259594 1.224043 -0.170101 17 8 0 0.434954 -1.416551 -0.169206 18 6 0 -1.510873 -0.074375 -0.552014 19 1 0 -1.233580 0.362545 -1.513719 20 1 0 -2.091842 -0.973864 -0.752977 21 1 0 -2.128012 0.644123 -0.009897 22 1 0 -0.624542 0.976613 1.566156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375404 0.000000 3 C 2.489969 1.427247 0.000000 4 C 3.194409 2.468936 1.403128 0.000000 5 C 4.506152 3.719268 2.393320 1.397236 0.000000 6 C 5.154102 4.208637 2.782647 2.437911 1.388974 7 C 4.756603 3.702271 2.419367 2.820099 2.402994 8 C 3.522052 2.417666 1.394912 2.430690 2.757922 9 H 3.651536 2.608298 2.142518 3.405123 3.842181 10 H 5.619387 4.562294 3.398835 3.903235 3.389839 11 H 6.218128 5.292031 3.865996 3.412566 2.146168 12 H 5.255775 4.599925 3.375115 2.138510 1.084353 13 C 3.224017 2.951994 2.546556 1.503614 2.515787 14 H 4.309560 3.997894 3.424496 2.145516 2.613617 15 H 2.952953 3.145673 2.969737 2.150047 3.147921 16 H 3.044414 2.746466 2.775419 2.154388 3.318877 17 O 1.216119 2.280104 2.870968 3.190441 4.382474 18 C 1.518128 2.441174 3.810996 4.603627 5.949929 19 H 2.134919 3.062347 4.384665 4.924990 6.315975 20 H 2.131941 3.233757 4.502429 5.324726 6.615378 21 H 2.198147 2.565109 3.980215 4.959974 6.270046 22 H 2.037576 1.008267 2.079159 3.242296 4.397452 6 7 8 9 10 6 C 0.000000 7 C 1.389858 0.000000 8 C 2.397150 1.387595 0.000000 9 H 3.383397 2.147841 1.084439 0.000000 10 H 2.154013 1.083164 2.145368 2.474309 0.000000 11 H 1.083413 2.150882 3.383350 4.285261 2.489122 12 H 2.141203 3.382851 3.842242 4.926529 4.283398 13 C 3.806927 4.322860 3.822879 4.687038 5.405934 14 H 3.993024 4.796263 4.562345 5.515928 5.857921 15 H 4.389692 4.844246 4.261348 5.044698 5.910445 16 H 4.502382 4.822108 4.112967 4.831157 5.883210 17 O 5.140837 4.958427 3.928099 4.236224 5.858162 18 C 6.564812 6.038491 4.707114 4.578292 6.817901 19 H 7.106377 6.741231 5.457293 5.459329 7.598484 20 H 7.164506 6.583110 5.270909 5.046724 7.296848 21 H 6.744178 6.062164 4.683105 4.375267 6.749623 22 H 4.714083 4.009014 2.668251 2.537353 4.730373 11 12 13 14 15 11 H 0.000000 12 H 2.462700 0.000000 13 C 4.661476 2.694025 0.000000 14 H 4.656678 2.347795 1.090615 0.000000 15 H 5.238858 3.297539 1.091792 1.775487 0.000000 16 H 5.411833 3.587948 1.092935 1.769305 1.755957 17 O 6.136631 4.991943 3.059734 4.067032 2.421205 18 C 7.642074 6.695213 4.465833 5.516913 4.190301 19 H 8.175156 6.934337 4.451820 5.413631 4.139873 20 H 8.222309 7.367645 5.233633 6.288449 4.789604 21 H 7.824883 7.095681 4.997508 6.040999 4.926650 22 H 5.779482 5.321220 3.768994 4.763285 4.077038 16 17 18 19 20 16 H 0.000000 17 O 3.209681 0.000000 18 C 4.006016 2.394623 0.000000 19 H 3.840540 2.785122 1.092093 0.000000 20 H 4.909739 2.630866 1.089492 1.761060 0.000000 21 H 4.428663 3.292499 1.091325 1.772224 1.780831 22 H 3.375507 3.140262 2.525233 3.199005 3.366854 21 22 21 H 0.000000 22 H 2.203386 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2799367 0.7548719 0.6228881 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.1659894741 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.96D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.75D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.003895 0.004450 -0.000255 Rot= 1.000000 -0.000001 0.000226 -0.000048 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726784601 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191231 -0.000129297 0.000108972 2 7 0.000218478 0.000291282 -0.000044523 3 6 -0.000037670 -0.000374791 0.000000849 4 6 0.000037399 0.000188445 0.000031101 5 6 -0.000011845 0.000022956 -0.000010997 6 6 -0.000000662 0.000001717 0.000015574 7 6 0.000010712 0.000002221 0.000003660 8 6 -0.000026093 -0.000004527 -0.000006710 9 1 0.000005655 0.000002656 0.000008446 10 1 0.000000625 -0.000003490 0.000005938 11 1 -0.000005587 -0.000002691 0.000002852 12 1 -0.000000814 0.000000100 -0.000005438 13 6 0.000016907 0.000008474 -0.000033327 14 1 0.000010051 -0.000003355 0.000011549 15 1 0.000001630 0.000012993 0.000018721 16 1 0.000025846 0.000020850 0.000008082 17 8 -0.000017765 -0.000041241 -0.000071822 18 6 -0.000029269 -0.000013932 0.000063867 19 1 0.000007654 -0.000017231 -0.000030390 20 1 -0.000001480 0.000002431 0.000000730 21 1 0.000002712 0.000018916 -0.000032784 22 1 -0.000015253 0.000017515 -0.000044350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374791 RMS 0.000078100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276722 RMS 0.000056596 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 8 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.35D-05 DEPred=-2.67D-05 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.8643D+00 3.0051D-01 Trust test= 8.83D-01 RLast= 1.00D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00019 0.00231 0.00670 0.01619 0.01957 Eigenvalues --- 0.02108 0.02172 0.02201 0.02216 0.02237 Eigenvalues --- 0.02352 0.02430 0.03083 0.04333 0.06383 Eigenvalues --- 0.06812 0.07197 0.07416 0.14983 0.15288 Eigenvalues --- 0.15395 0.15756 0.15927 0.16020 0.16049 Eigenvalues --- 0.16167 0.16255 0.16522 0.16619 0.17798 Eigenvalues --- 0.21967 0.22249 0.23927 0.24859 0.25842 Eigenvalues --- 0.26998 0.28275 0.31501 0.32675 0.33667 Eigenvalues --- 0.34410 0.34632 0.34793 0.34982 0.35062 Eigenvalues --- 0.35519 0.35618 0.35644 0.36319 0.38177 Eigenvalues --- 0.42019 0.43573 0.46597 0.47027 0.47185 Eigenvalues --- 0.47998 0.51775 0.53769 0.958611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.22522828D-05. DidBck=T Rises=F RFO-DIIS coefs: -1.02396 2.02396 Iteration 1 RMS(Cart)= 0.03255288 RMS(Int)= 0.00144878 Iteration 2 RMS(Cart)= 0.00150301 RMS(Int)= 0.00001023 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00001008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001008 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59914 0.00013 -0.00002 0.00007 0.00006 2.59919 R2 2.29813 0.00004 0.00062 -0.00057 0.00005 2.29819 R3 2.86885 0.00001 0.00020 -0.00020 0.00001 2.86885 R4 2.69711 0.00007 -0.00136 0.00174 0.00039 2.69749 R5 1.90535 0.00001 0.00012 -0.00018 -0.00006 1.90529 R6 2.65153 0.00008 -0.00011 0.00004 -0.00007 2.65146 R7 2.63600 0.00002 0.00250 -0.00242 0.00008 2.63608 R8 2.64039 -0.00000 0.00142 -0.00127 0.00014 2.64054 R9 2.84142 0.00001 -0.00051 0.00045 -0.00006 2.84136 R10 2.62478 0.00001 -0.00116 0.00107 -0.00009 2.62469 R11 2.04913 0.00000 0.00003 -0.00004 -0.00001 2.04912 R12 2.62645 -0.00002 0.00079 -0.00070 0.00010 2.62655 R13 2.04735 -0.00000 -0.00004 0.00004 -0.00000 2.04735 R14 2.62217 -0.00000 -0.00153 0.00142 -0.00011 2.62207 R15 2.04688 0.00001 0.00011 -0.00009 0.00002 2.04690 R16 2.04929 -0.00000 -0.00010 0.00009 -0.00002 2.04928 R17 2.06096 0.00001 0.00016 -0.00014 0.00003 2.06099 R18 2.06319 -0.00002 -0.00020 0.00004 -0.00015 2.06303 R19 2.06535 -0.00000 0.00001 0.00012 0.00013 2.06548 R20 2.06376 0.00002 0.00001 -0.00071 -0.00070 2.06305 R21 2.05884 -0.00000 0.00075 0.00031 0.00106 2.05990 R22 2.06231 -0.00001 0.00002 -0.00038 -0.00036 2.06195 A1 2.14897 0.00009 0.00319 -0.00277 0.00043 2.14939 A2 2.00660 -0.00000 0.00029 0.00125 0.00154 2.00814 A3 2.12734 -0.00008 -0.00325 0.00139 -0.00186 2.12549 A4 2.18767 0.00012 0.01023 -0.00958 0.00071 2.18837 A5 2.03566 -0.00014 -0.00467 0.00433 -0.00029 2.03537 A6 2.02752 -0.00001 0.00045 -0.00034 0.00016 2.02768 A7 2.11973 0.00016 0.00696 -0.00656 0.00040 2.12013 A8 2.05749 -0.00013 -0.00554 0.00497 -0.00056 2.05693 A9 2.10519 -0.00003 -0.00164 0.00183 0.00019 2.10538 A10 2.04973 -0.00002 -0.00069 0.00047 -0.00021 2.04952 A11 2.13471 0.00011 0.00500 -0.00475 0.00027 2.13498 A12 2.09857 -0.00009 -0.00457 0.00449 -0.00007 2.09849 A13 2.13083 0.00003 0.00155 -0.00147 0.00008 2.13091 A14 2.06793 -0.00002 -0.00168 0.00152 -0.00016 2.06778 A15 2.08428 -0.00001 0.00009 -0.00001 0.00008 2.08436 A16 2.08930 -0.00000 -0.00050 0.00055 0.00005 2.08936 A17 2.09369 0.00001 0.00080 -0.00061 0.00019 2.09388 A18 2.10016 -0.00001 -0.00032 0.00008 -0.00024 2.09992 A19 2.08265 -0.00000 -0.00079 0.00072 -0.00006 2.08259 A20 2.10570 -0.00000 -0.00016 -0.00001 -0.00017 2.10552 A21 2.09476 0.00000 0.00093 -0.00070 0.00023 2.09499 A22 2.10834 0.00003 0.00192 -0.00197 -0.00004 2.10830 A23 2.07764 -0.00000 -0.00251 0.00241 -0.00009 2.07755 A24 2.09709 -0.00002 0.00057 -0.00043 0.00014 2.09723 A25 1.93001 -0.00003 -0.00197 0.00185 -0.00011 1.92990 A26 1.93511 -0.00000 0.00349 -0.00322 0.00027 1.93537 A27 1.93998 0.00001 0.00018 -0.00039 -0.00021 1.93978 A28 1.90045 0.00001 -0.00027 0.00036 0.00009 1.90053 A29 1.88929 -0.00000 -0.00105 0.00092 -0.00013 1.88915 A30 1.86712 0.00002 -0.00043 0.00053 0.00010 1.86722 A31 1.89634 -0.00002 -0.00144 -0.00041 -0.00185 1.89449 A32 1.89490 -0.00000 0.00021 -0.00047 -0.00026 1.89464 A33 1.98585 0.00004 0.00325 -0.00008 0.00316 1.98901 A34 1.87892 -0.00001 -0.00232 -0.00028 -0.00260 1.87631 A35 1.89402 -0.00001 0.00065 0.00175 0.00240 1.89642 A36 1.91095 -0.00000 -0.00066 -0.00053 -0.00119 1.90977 D1 -0.08856 -0.00005 0.02458 -0.02629 -0.00170 -0.09026 D2 -2.94820 0.00007 -0.00157 -0.00260 -0.00418 -2.95238 D3 3.07793 -0.00006 0.01323 -0.02040 -0.00716 3.07077 D4 0.21829 0.00006 -0.01292 0.00328 -0.00963 0.20866 D5 1.86972 0.00003 0.07838 0.02706 0.10544 1.97516 D6 -2.37471 0.00001 0.07495 0.02625 0.10120 -2.27351 D7 -0.24218 0.00003 0.07644 0.02517 0.10162 -0.14056 D8 -1.24732 0.00002 0.06711 0.03293 0.10004 -1.14728 D9 0.79144 -0.00000 0.06368 0.03212 0.09579 0.88723 D10 2.92397 0.00002 0.06517 0.03104 0.09621 3.02018 D11 1.09956 0.00028 -0.00000 0.00000 0.00000 1.09956 D12 -2.08416 0.00020 -0.00601 0.00674 0.00074 -2.08341 D13 -2.32283 0.00014 0.02533 -0.02291 0.00241 -2.32042 D14 0.77665 0.00006 0.01933 -0.01617 0.00315 0.77979 D15 3.12274 -0.00004 -0.00040 0.00056 0.00018 3.12291 D16 0.00123 -0.00002 0.01273 -0.01170 0.00103 0.00226 D17 0.02441 0.00004 0.00586 -0.00643 -0.00057 0.02384 D18 -3.09711 0.00006 0.01899 -0.01868 0.00029 -3.09682 D19 -3.10882 0.00003 0.00129 -0.00159 -0.00029 -3.10911 D20 0.04851 0.00004 0.00214 -0.00258 -0.00042 0.04808 D21 -0.00898 -0.00005 -0.00443 0.00488 0.00045 -0.00853 D22 -3.13484 -0.00004 -0.00358 0.00389 0.00031 -3.13453 D23 -0.02013 -0.00002 -0.00223 0.00258 0.00036 -0.01977 D24 3.13911 -0.00001 0.00007 0.00009 0.00016 3.13927 D25 3.10182 -0.00003 -0.01492 0.01445 -0.00048 3.10134 D26 -0.02213 -0.00002 -0.01262 0.01197 -0.00067 -0.02280 D27 2.85788 0.00000 -0.04195 0.04662 0.00467 2.86255 D28 -1.31553 -0.00001 -0.04129 0.04617 0.00488 -1.31064 D29 0.75893 0.00002 -0.03944 0.04448 0.00505 0.76398 D30 -0.26308 0.00002 -0.02853 0.03408 0.00555 -0.25753 D31 1.84669 0.00001 -0.02787 0.03364 0.00576 1.85246 D32 -2.36203 0.00003 -0.02601 0.03195 0.00593 -2.35610 D33 -0.00000 -0.00001 -0.00302 0.00301 -0.00001 -0.00001 D34 -3.13369 0.00000 0.00061 -0.00078 -0.00017 -3.13386 D35 3.12379 -0.00002 -0.00535 0.00553 0.00018 3.12397 D36 -0.00990 -0.00001 -0.00172 0.00174 0.00002 -0.00988 D37 0.01620 0.00001 0.00458 -0.00470 -0.00012 0.01607 D38 -3.13861 0.00001 0.00312 -0.00342 -0.00029 -3.13890 D39 -3.13333 -0.00000 0.00094 -0.00091 0.00003 -3.13330 D40 -0.00495 0.00000 -0.00052 0.00038 -0.00014 -0.00508 D41 -0.01179 0.00002 -0.00093 0.00083 -0.00009 -0.01188 D42 3.11390 0.00001 -0.00182 0.00186 0.00004 3.11394 D43 -3.14025 0.00001 0.00053 -0.00045 0.00008 -3.14017 D44 -0.01457 0.00000 -0.00036 0.00057 0.00021 -0.01435 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.179266 0.001800 NO RMS Displacement 0.032571 0.001200 NO Predicted change in Energy=-6.486820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240919 -0.466640 0.179200 2 7 0 0.085455 0.333549 1.249245 3 6 0 1.182977 0.120036 2.136643 4 6 0 2.509966 0.154427 1.682132 5 6 0 3.519557 -0.043142 2.627740 6 6 0 3.241067 -0.243387 3.973643 7 6 0 1.921610 -0.250362 4.410486 8 6 0 0.899590 -0.075629 3.488420 9 1 0 -0.135544 -0.104344 3.810385 10 1 0 1.687431 -0.402689 5.457015 11 1 0 4.051297 -0.386034 4.678596 12 1 0 4.551240 -0.022151 2.294581 13 6 0 2.860689 0.418846 0.244133 14 1 0 3.914948 0.681371 0.148774 15 1 0 2.657469 -0.457996 -0.373670 16 1 0 2.265399 1.240567 -0.162145 17 8 0 0.440503 -1.407872 -0.179633 18 6 0 -1.513052 -0.075981 -0.551407 19 1 0 -1.246779 0.267682 -1.552831 20 1 0 -2.134996 -0.964070 -0.664112 21 1 0 -2.086617 0.707946 -0.054359 22 1 0 -0.624203 0.975872 1.566015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375434 0.000000 3 C 2.490633 1.427452 0.000000 4 C 3.195606 2.469358 1.403090 0.000000 5 C 4.507313 3.719570 2.393200 1.397312 0.000000 6 C 5.154790 4.208691 2.782513 2.437988 1.388924 7 C 4.756794 3.702143 2.419326 2.820272 2.403031 8 C 3.522015 2.417467 1.394953 2.430825 2.757907 9 H 3.650736 2.607687 2.142489 3.405165 3.842155 10 H 5.619426 4.562204 3.398909 3.903419 3.389802 11 H 6.218857 5.292084 3.865862 3.412711 2.146237 12 H 5.257109 4.600270 3.374961 2.138475 1.084346 13 C 3.226186 2.952871 2.546684 1.503584 2.515774 14 H 4.311622 3.999629 3.424965 2.145421 2.612762 15 H 2.950659 3.142555 2.968150 2.150149 3.150200 16 H 3.051672 2.750792 2.776986 2.154268 3.317269 17 O 1.216147 2.280417 2.872439 3.192119 4.384564 18 C 1.518132 2.442394 3.812166 4.607219 5.952748 19 H 2.133288 3.103356 4.420151 4.958927 6.347578 20 H 2.132168 3.205488 4.475316 5.322740 6.607447 21 H 2.200183 2.560752 3.979494 4.944731 6.259950 22 H 2.037402 1.008234 2.079416 3.242109 4.397316 6 7 8 9 10 6 C 0.000000 7 C 1.389909 0.000000 8 C 2.397102 1.387538 0.000000 9 H 3.383414 2.147865 1.084431 0.000000 10 H 2.153962 1.083174 2.145467 2.474598 0.000000 11 H 1.083412 2.150781 3.383213 4.285182 2.488790 12 H 2.141203 3.382912 3.842221 4.926497 4.283363 13 C 3.806899 4.322986 3.823063 4.687142 5.406069 14 H 3.992356 4.796218 4.562747 5.516451 5.857852 15 H 4.391557 4.844868 4.260525 5.043046 5.911084 16 H 4.500976 4.821827 4.113931 4.832630 5.882966 17 O 5.142847 4.960111 3.929407 4.236893 5.859780 18 C 6.565497 6.037193 4.705427 4.574229 6.815495 19 H 7.137497 6.772608 5.489898 5.489749 7.628691 20 H 7.136539 6.535822 5.219344 4.975747 7.238389 21 H 6.746410 6.076107 4.699224 4.404855 6.771424 22 H 4.714188 4.009467 2.668940 2.538277 4.731169 11 12 13 14 15 11 H 0.000000 12 H 2.462901 0.000000 13 C 4.661527 2.693840 0.000000 14 H 4.655881 2.346124 1.090630 0.000000 15 H 5.241501 3.300893 1.091711 1.775489 0.000000 16 H 5.409994 3.585391 1.093004 1.769289 1.756012 17 O 6.138760 4.994008 3.061663 4.067500 2.419680 18 C 7.642712 6.699119 4.472958 5.525127 4.191750 19 H 8.205343 6.964454 4.485893 5.450691 4.142485 20 H 8.194441 7.372030 5.262531 6.322189 4.827855 21 H 7.827621 7.078962 4.964727 6.005061 4.895685 22 H 5.779554 5.320909 3.768571 4.764367 4.072803 16 17 18 19 20 16 H 0.000000 17 O 3.216331 0.000000 18 C 4.020140 2.393435 0.000000 19 H 3.900758 2.745920 1.091722 0.000000 20 H 4.947310 2.657983 1.090054 1.759535 0.000000 21 H 4.385812 3.298290 1.091135 1.773297 1.780387 22 H 3.377336 3.140561 2.525852 3.258273 3.319539 21 22 21 H 0.000000 22 H 2.199102 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2785430 0.7546726 0.6225195 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0911562604 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.96D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.78D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.002621 0.006294 -0.002742 Rot= 0.999999 -0.001443 0.000263 -0.000808 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726790550 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123144 -0.000086163 0.000191066 2 7 0.000249188 0.000312708 -0.000244935 3 6 -0.000187328 -0.000513297 -0.000004178 4 6 0.000052179 0.000235013 0.000096760 5 6 -0.000023796 0.000014422 -0.000060303 6 6 -0.000045369 -0.000010155 0.000061137 7 6 0.000076466 -0.000006447 0.000016477 8 6 -0.000011354 0.000020306 -0.000038364 9 1 0.000006909 -0.000002234 0.000013227 10 1 -0.000016585 0.000005312 -0.000004167 11 1 0.000011524 0.000000392 -0.000013999 12 1 0.000003797 -0.000000176 0.000003644 13 6 0.000003159 0.000066368 -0.000047863 14 1 -0.000006099 -0.000005996 0.000009635 15 1 -0.000006972 -0.000020639 0.000007829 16 1 0.000024428 -0.000008836 0.000002697 17 8 0.000014429 -0.000034214 0.000016192 18 6 0.000007206 0.000009350 -0.000125760 19 1 -0.000000868 0.000003590 0.000025387 20 1 -0.000021882 -0.000005927 0.000041474 21 1 0.000009898 -0.000007616 0.000073013 22 1 -0.000015786 0.000034241 -0.000018968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513297 RMS 0.000102993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280036 RMS 0.000047408 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 8 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.95D-06 DEPred=-6.49D-06 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 1.8643D+00 7.3800D-01 Trust test= 9.17D-01 RLast= 2.46D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00020 0.00223 0.00669 0.01613 0.01948 Eigenvalues --- 0.02107 0.02173 0.02201 0.02216 0.02237 Eigenvalues --- 0.02347 0.02426 0.03117 0.04399 0.06439 Eigenvalues --- 0.06809 0.07203 0.07419 0.14986 0.15286 Eigenvalues --- 0.15431 0.15752 0.15928 0.16000 0.16049 Eigenvalues --- 0.16166 0.16278 0.16518 0.16615 0.17828 Eigenvalues --- 0.21962 0.22272 0.23921 0.24830 0.25822 Eigenvalues --- 0.27089 0.28324 0.31535 0.32693 0.33657 Eigenvalues --- 0.34407 0.34643 0.34794 0.34984 0.35063 Eigenvalues --- 0.35519 0.35619 0.35644 0.36319 0.38384 Eigenvalues --- 0.42082 0.43584 0.46596 0.47039 0.47185 Eigenvalues --- 0.48004 0.52023 0.53699 0.958731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.08591941D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98429 0.07510 -0.05939 Iteration 1 RMS(Cart)= 0.00145523 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59919 -0.00007 -0.00000 -0.00006 -0.00006 2.59913 R2 2.29819 0.00003 -0.00002 0.00003 0.00002 2.29820 R3 2.86885 -0.00000 -0.00001 0.00008 0.00008 2.86893 R4 2.69749 -0.00003 0.00003 -0.00010 -0.00007 2.69742 R5 1.90529 0.00003 -0.00000 0.00006 0.00005 1.90534 R6 2.65146 0.00004 0.00000 0.00008 0.00008 2.65154 R7 2.63608 -0.00000 -0.00007 0.00004 -0.00003 2.63605 R8 2.64054 -0.00003 -0.00004 -0.00002 -0.00006 2.64048 R9 2.84136 0.00003 0.00002 0.00008 0.00009 2.84145 R10 2.62469 0.00003 0.00004 0.00004 0.00008 2.62476 R11 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R12 2.62655 -0.00004 -0.00002 -0.00006 -0.00008 2.62647 R13 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R14 2.62207 0.00004 0.00005 0.00003 0.00007 2.62214 R15 2.04690 -0.00000 -0.00000 0.00000 0.00000 2.04690 R16 2.04928 -0.00000 0.00000 -0.00001 -0.00001 2.04927 R17 2.06099 -0.00001 -0.00001 -0.00002 -0.00002 2.06097 R18 2.06303 0.00001 0.00001 0.00000 0.00001 2.06305 R19 2.06548 -0.00002 -0.00000 -0.00003 -0.00003 2.06545 R20 2.06305 -0.00002 0.00001 -0.00010 -0.00009 2.06297 R21 2.05990 0.00001 -0.00004 0.00004 0.00000 2.05991 R22 2.06195 0.00002 0.00001 0.00008 0.00009 2.06203 A1 2.14939 0.00003 -0.00010 0.00015 0.00005 2.14944 A2 2.00814 -0.00009 -0.00003 -0.00039 -0.00042 2.00772 A3 2.12549 0.00006 0.00012 0.00025 0.00038 2.12587 A4 2.18837 -0.00001 -0.00031 0.00040 0.00009 2.18846 A5 2.03537 -0.00005 0.00014 -0.00012 0.00002 2.03539 A6 2.02768 0.00002 -0.00002 0.00014 0.00012 2.02780 A7 2.12013 0.00002 -0.00021 0.00024 0.00003 2.12016 A8 2.05693 0.00001 0.00017 -0.00015 0.00002 2.05694 A9 2.10538 -0.00003 0.00005 -0.00010 -0.00005 2.10532 A10 2.04952 0.00000 0.00002 -0.00002 0.00000 2.04953 A11 2.13498 0.00002 -0.00015 0.00020 0.00005 2.13502 A12 2.09849 -0.00003 0.00014 -0.00019 -0.00005 2.09844 A13 2.13091 0.00002 -0.00005 0.00009 0.00004 2.13095 A14 2.06778 -0.00000 0.00005 -0.00004 0.00001 2.06779 A15 2.08436 -0.00001 -0.00000 -0.00005 -0.00005 2.08431 A16 2.08936 -0.00001 0.00001 -0.00004 -0.00003 2.08933 A17 2.09388 -0.00001 -0.00003 -0.00004 -0.00006 2.09382 A18 2.09992 0.00002 0.00001 0.00008 0.00009 2.10001 A19 2.08259 -0.00000 0.00002 -0.00003 -0.00000 2.08259 A20 2.10552 0.00002 0.00001 0.00008 0.00009 2.10562 A21 2.09499 -0.00002 -0.00003 -0.00006 -0.00009 2.09491 A22 2.10830 0.00002 -0.00006 0.00010 0.00005 2.10835 A23 2.07755 0.00001 0.00008 -0.00004 0.00004 2.07759 A24 2.09723 -0.00002 -0.00002 -0.00007 -0.00008 2.09715 A25 1.92990 -0.00002 0.00006 -0.00017 -0.00011 1.92979 A26 1.93537 -0.00003 -0.00011 -0.00002 -0.00013 1.93525 A27 1.93978 0.00002 -0.00000 0.00014 0.00013 1.93991 A28 1.90053 0.00001 0.00001 0.00003 0.00003 1.90057 A29 1.88915 -0.00000 0.00003 -0.00006 -0.00003 1.88913 A30 1.86722 0.00001 0.00001 0.00009 0.00010 1.86732 A31 1.89449 0.00003 0.00007 0.00051 0.00059 1.89508 A32 1.89464 0.00000 -0.00000 -0.00004 -0.00005 1.89460 A33 1.98901 -0.00010 -0.00014 -0.00079 -0.00094 1.98808 A34 1.87631 0.00003 0.00011 0.00045 0.00055 1.87687 A35 1.89642 0.00004 -0.00006 0.00028 0.00023 1.89665 A36 1.90977 0.00001 0.00004 -0.00033 -0.00029 1.90947 D1 -0.09026 -0.00007 -0.00069 0.00079 0.00009 -0.09017 D2 -2.95238 0.00007 0.00011 -0.00102 -0.00091 -2.95329 D3 3.07077 -0.00009 -0.00028 -0.00023 -0.00051 3.07026 D4 0.20866 0.00004 0.00053 -0.00204 -0.00151 0.20715 D5 1.97516 -0.00000 -0.00396 0.00021 -0.00374 1.97142 D6 -2.27351 0.00005 -0.00379 0.00100 -0.00279 -2.27630 D7 -0.14056 -0.00001 -0.00384 0.00000 -0.00384 -0.14440 D8 -1.14728 -0.00003 -0.00354 -0.00079 -0.00433 -1.15161 D9 0.88723 0.00002 -0.00337 -0.00001 -0.00338 0.88385 D10 3.02018 -0.00003 -0.00342 -0.00100 -0.00442 3.01575 D11 1.09956 0.00028 -0.00000 0.00000 -0.00000 1.09956 D12 -2.08341 0.00018 0.00016 -0.00032 -0.00016 -2.08357 D13 -2.32042 0.00013 -0.00078 0.00176 0.00098 -2.31944 D14 0.77979 0.00003 -0.00062 0.00144 0.00082 0.78062 D15 3.12291 -0.00005 0.00001 -0.00008 -0.00007 3.12284 D16 0.00226 -0.00005 -0.00039 0.00052 0.00013 0.00239 D17 0.02384 0.00005 -0.00016 0.00025 0.00009 0.02393 D18 -3.09682 0.00005 -0.00056 0.00085 0.00029 -3.09653 D19 -3.10911 0.00005 -0.00003 0.00012 0.00009 -3.10902 D20 0.04808 0.00006 -0.00006 0.00017 0.00011 0.04819 D21 -0.00853 -0.00005 0.00012 -0.00019 -0.00007 -0.00860 D22 -3.13453 -0.00004 0.00010 -0.00014 -0.00004 -3.13457 D23 -0.01977 -0.00002 0.00006 -0.00008 -0.00002 -0.01979 D24 3.13927 -0.00001 -0.00000 0.00005 0.00005 3.13932 D25 3.10134 -0.00002 0.00045 -0.00066 -0.00021 3.10113 D26 -0.02280 -0.00001 0.00038 -0.00053 -0.00015 -0.02295 D27 2.86255 0.00001 0.00116 0.00036 0.00152 2.86408 D28 -1.31064 -0.00000 0.00113 0.00027 0.00141 -1.30923 D29 0.76398 0.00001 0.00108 0.00046 0.00154 0.76552 D30 -0.25753 0.00001 0.00075 0.00098 0.00173 -0.25580 D31 1.85246 -0.00000 0.00073 0.00089 0.00161 1.85407 D32 -2.35610 0.00001 0.00067 0.00107 0.00174 -2.35436 D33 -0.00001 -0.00001 0.00009 -0.00016 -0.00007 -0.00008 D34 -3.13386 0.00000 -0.00002 0.00003 0.00001 -3.13384 D35 3.12397 -0.00002 0.00015 -0.00029 -0.00014 3.12383 D36 -0.00988 -0.00001 0.00005 -0.00010 -0.00005 -0.00993 D37 0.01607 0.00001 -0.00013 0.00022 0.00009 0.01616 D38 -3.13890 0.00002 -0.00009 0.00018 0.00009 -3.13881 D39 -3.13330 -0.00000 -0.00003 0.00003 0.00000 -3.13329 D40 -0.00508 0.00000 0.00002 -0.00001 0.00000 -0.00508 D41 -0.01188 0.00002 0.00003 -0.00005 -0.00002 -0.01190 D42 3.11394 0.00001 0.00005 -0.00010 -0.00004 3.11390 D43 -3.14017 0.00001 -0.00002 -0.00001 -0.00002 -3.14019 D44 -0.01435 0.00000 0.00001 -0.00005 -0.00004 -0.01440 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007169 0.001800 NO RMS Displacement 0.001455 0.001200 NO Predicted change in Energy=-2.535875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240740 -0.466949 0.178811 2 7 0 0.085586 0.333280 1.248800 3 6 0 1.182973 0.119881 2.136334 4 6 0 2.510072 0.154212 1.682007 5 6 0 3.519499 -0.043152 2.627785 6 6 0 3.240856 -0.243134 3.973736 7 6 0 1.921383 -0.249947 4.410398 8 6 0 0.899463 -0.075431 3.488120 9 1 0 -0.135686 -0.104081 3.810033 10 1 0 1.686966 -0.401973 5.456917 11 1 0 4.051057 -0.385607 4.678759 12 1 0 4.551238 -0.022160 2.294796 13 6 0 2.861102 0.418617 0.244029 14 1 0 3.915751 0.679569 0.148803 15 1 0 2.656574 -0.457810 -0.373942 16 1 0 2.267112 1.241363 -0.162033 17 8 0 0.440578 -1.408314 -0.179897 18 6 0 -1.513288 -0.076196 -0.551108 19 1 0 -1.247806 0.271476 -1.551307 20 1 0 -2.133894 -0.964907 -0.666263 21 1 0 -2.087951 0.704949 -0.050857 22 1 0 -0.623755 0.976311 1.564932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375402 0.000000 3 C 2.490627 1.427415 0.000000 4 C 3.195685 2.469385 1.403133 0.000000 5 C 4.507380 3.719550 2.393210 1.397280 0.000000 6 C 5.154907 4.208712 2.782573 2.438023 1.388964 7 C 4.756909 3.702162 2.419377 2.820286 2.403008 8 C 3.522055 2.417435 1.394937 2.430810 2.757862 9 H 3.650819 2.607712 2.142496 3.405179 3.842109 10 H 5.619490 4.562156 3.398913 3.903433 3.389826 11 H 6.218976 5.292105 3.865921 3.412706 2.146235 12 H 5.257212 4.600270 3.374980 2.138452 1.084347 13 C 3.226438 2.953020 2.546797 1.503633 2.515752 14 H 4.311823 4.000008 3.425142 2.145378 2.612411 15 H 2.949585 3.141511 2.967611 2.150107 3.150706 16 H 3.053494 2.752111 2.777691 2.154393 3.316856 17 O 1.216156 2.280426 2.872535 3.192331 4.384803 18 C 1.518172 2.442076 3.811904 4.607310 5.952763 19 H 2.133720 3.101992 4.419318 4.958802 6.347519 20 H 2.132169 3.206064 4.475816 5.322895 6.607665 21 H 2.199609 2.559591 3.978071 4.944485 6.259254 22 H 2.037408 1.008263 2.079481 3.241978 4.397217 6 7 8 9 10 6 C 0.000000 7 C 1.389867 0.000000 8 C 2.397096 1.387578 0.000000 9 H 3.383367 2.147847 1.084428 0.000000 10 H 2.153980 1.083174 2.145450 2.474475 0.000000 11 H 1.083412 2.150798 3.383249 4.285179 2.488920 12 H 2.141208 3.382868 3.842176 4.926450 4.283377 13 C 3.806947 4.323040 3.823118 4.687252 5.406122 14 H 3.992114 4.796112 4.562789 5.516598 5.857754 15 H 4.392013 4.844959 4.260185 5.042568 5.911191 16 H 4.500722 4.821893 4.114368 4.833318 5.883002 17 O 5.143139 4.960384 3.929567 4.237056 5.860024 18 C 6.565361 6.036861 4.704968 4.573632 6.814992 19 H 7.137158 6.771821 5.488801 5.488335 7.627688 20 H 7.137121 6.536736 5.220280 4.977056 7.239420 21 H 6.744805 6.073662 4.696593 4.401401 6.768371 22 H 4.714298 4.009752 2.669271 2.538885 4.731453 11 12 13 14 15 11 H 0.000000 12 H 2.462835 0.000000 13 C 4.661502 2.693787 0.000000 14 H 4.655471 2.345539 1.090618 0.000000 15 H 5.242098 3.301773 1.091717 1.775505 0.000000 16 H 5.409506 3.584652 1.092987 1.769249 1.756068 17 O 6.139058 4.994302 3.062079 4.067447 2.419040 18 C 7.642589 6.699295 4.473518 5.525895 4.191034 19 H 8.205086 6.964743 4.486425 5.451535 4.142732 20 H 8.195027 7.372084 5.262390 6.321933 4.826094 21 H 7.825982 7.078813 4.966091 6.007074 4.895601 22 H 5.779672 5.320733 3.768293 4.764514 4.071425 16 17 18 19 20 16 H 0.000000 17 O 3.218281 0.000000 18 C 4.022283 2.393726 0.000000 19 H 3.901976 2.748290 1.091675 0.000000 20 H 4.948811 2.657266 1.090055 1.759857 0.000000 21 H 4.389381 3.297876 1.091181 1.773441 1.780241 22 H 3.377836 3.140648 2.525205 3.255331 3.320705 21 22 21 H 0.000000 22 H 2.197334 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2782513 0.7546823 0.6225083 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0858621193 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.96D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.77D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000112 -0.000393 -0.000309 Rot= 1.000000 0.000042 0.000016 0.000002 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726790824 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168681 -0.000122546 0.000208115 2 7 0.000255433 0.000342201 -0.000241985 3 6 -0.000137420 -0.000493885 0.000001405 4 6 0.000033047 0.000259872 0.000082832 5 6 -0.000012633 0.000005791 -0.000033437 6 6 -0.000024389 -0.000000860 0.000030786 7 6 0.000040019 -0.000008048 0.000006788 8 6 -0.000004467 0.000011078 -0.000021664 9 1 0.000003075 0.000000552 0.000007299 10 1 -0.000009256 0.000003239 -0.000002886 11 1 0.000007081 -0.000000362 -0.000009358 12 1 0.000002905 -0.000002590 0.000001999 13 6 0.000003312 0.000022598 -0.000019656 14 1 -0.000002149 -0.000003436 0.000002357 15 1 -0.000002329 -0.000010152 0.000001117 16 1 0.000006331 -0.000001600 0.000005098 17 8 0.000006868 -0.000008337 -0.000004881 18 6 -0.000011460 0.000005654 -0.000005908 19 1 0.000003723 -0.000000693 -0.000000817 20 1 0.000002856 -0.000000473 0.000004327 21 1 -0.000000563 -0.000001191 0.000001271 22 1 0.000008698 0.000003188 -0.000012802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493885 RMS 0.000100997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275561 RMS 0.000041276 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 8 out of 41 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= -2.74D-07 DEPred=-2.54D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.04D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00021 0.00208 0.00638 0.01610 0.01912 Eigenvalues --- 0.02105 0.02176 0.02201 0.02216 0.02237 Eigenvalues --- 0.02353 0.02430 0.03105 0.04536 0.06522 Eigenvalues --- 0.06797 0.07233 0.07471 0.14921 0.15135 Eigenvalues --- 0.15529 0.15800 0.15925 0.16040 0.16060 Eigenvalues --- 0.16140 0.16338 0.16446 0.16546 0.17871 Eigenvalues --- 0.21955 0.22255 0.23985 0.24864 0.25953 Eigenvalues --- 0.26889 0.28586 0.31581 0.32839 0.33670 Eigenvalues --- 0.34409 0.34648 0.34796 0.35005 0.35070 Eigenvalues --- 0.35519 0.35617 0.35644 0.36320 0.37679 Eigenvalues --- 0.42073 0.43575 0.46592 0.47178 0.47256 Eigenvalues --- 0.48014 0.50993 0.53528 0.957721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.15956243D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43048 -0.40137 -0.03171 0.00259 Iteration 1 RMS(Cart)= 0.00058649 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59913 -0.00004 -0.00003 -0.00006 -0.00009 2.59904 R2 2.29820 0.00001 0.00001 0.00001 0.00002 2.29822 R3 2.86893 0.00001 0.00003 -0.00001 0.00002 2.86895 R4 2.69742 -0.00001 -0.00002 0.00000 -0.00002 2.69740 R5 1.90534 -0.00001 0.00002 -0.00003 -0.00001 1.90533 R6 2.65154 0.00002 0.00003 0.00000 0.00004 2.65157 R7 2.63605 -0.00000 -0.00001 -0.00002 -0.00003 2.63602 R8 2.64048 -0.00002 -0.00002 -0.00003 -0.00005 2.64042 R9 2.84145 0.00001 0.00004 0.00000 0.00004 2.84149 R10 2.62476 0.00001 0.00003 0.00002 0.00005 2.62481 R11 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R12 2.62647 -0.00002 -0.00003 -0.00002 -0.00005 2.62641 R13 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R14 2.62214 0.00002 0.00003 0.00002 0.00005 2.62219 R15 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R16 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04927 R17 2.06097 -0.00000 -0.00001 -0.00000 -0.00001 2.06096 R18 2.06305 0.00001 0.00000 0.00002 0.00002 2.06306 R19 2.06545 -0.00001 -0.00001 0.00000 -0.00001 2.06544 R20 2.06297 0.00000 -0.00006 0.00004 -0.00002 2.06295 R21 2.05991 -0.00000 0.00003 -0.00002 0.00002 2.05992 R22 2.06203 -0.00000 0.00003 -0.00003 -0.00000 2.06203 A1 2.14944 -0.00000 0.00004 -0.00006 -0.00002 2.14942 A2 2.00772 0.00001 -0.00014 0.00017 0.00004 2.00775 A3 2.12587 -0.00000 0.00011 -0.00012 -0.00001 2.12586 A4 2.18846 -0.00001 0.00007 0.00000 0.00007 2.18853 A5 2.03539 -0.00004 -0.00001 0.00005 0.00004 2.03543 A6 2.02780 0.00001 0.00006 0.00005 0.00010 2.02790 A7 2.12016 0.00001 0.00003 -0.00001 0.00003 2.12019 A8 2.05694 0.00000 -0.00002 0.00003 0.00001 2.05696 A9 2.10532 -0.00002 -0.00002 -0.00002 -0.00004 2.10528 A10 2.04953 0.00001 -0.00001 0.00003 0.00002 2.04955 A11 2.13502 0.00000 0.00003 -0.00005 -0.00001 2.13501 A12 2.09844 -0.00001 -0.00003 0.00002 -0.00001 2.09844 A13 2.13095 0.00001 0.00002 -0.00001 0.00001 2.13097 A14 2.06779 0.00000 -0.00000 0.00002 0.00002 2.06781 A15 2.08431 -0.00001 -0.00002 -0.00002 -0.00003 2.08428 A16 2.08933 -0.00000 -0.00001 -0.00001 -0.00002 2.08931 A17 2.09382 -0.00001 -0.00002 -0.00004 -0.00006 2.09376 A18 2.10001 0.00001 0.00003 0.00005 0.00008 2.10009 A19 2.08259 0.00000 -0.00000 0.00000 -0.00000 2.08258 A20 2.10562 0.00001 0.00003 0.00004 0.00008 2.10569 A21 2.09491 -0.00001 -0.00003 -0.00004 -0.00007 2.09483 A22 2.10835 0.00001 0.00002 0.00001 0.00003 2.10838 A23 2.07759 0.00000 0.00001 0.00001 0.00002 2.07761 A24 2.09715 -0.00001 -0.00003 -0.00002 -0.00005 2.09709 A25 1.92979 -0.00000 -0.00005 0.00002 -0.00003 1.92976 A26 1.93525 -0.00001 -0.00004 -0.00000 -0.00004 1.93520 A27 1.93991 0.00000 0.00005 -0.00004 0.00001 1.93992 A28 1.90057 0.00000 0.00002 -0.00001 0.00001 1.90058 A29 1.88913 0.00000 -0.00002 0.00000 -0.00001 1.88912 A30 1.86732 0.00001 0.00005 0.00002 0.00007 1.86739 A31 1.89508 -0.00000 0.00020 -0.00020 -0.00001 1.89507 A32 1.89460 -0.00001 -0.00003 -0.00002 -0.00005 1.89454 A33 1.98808 0.00000 -0.00031 0.00029 -0.00002 1.98806 A34 1.87687 0.00000 0.00016 -0.00013 0.00003 1.87689 A35 1.89665 0.00000 0.00017 -0.00007 0.00010 1.89675 A36 1.90947 0.00000 -0.00016 0.00011 -0.00005 1.90942 D1 -0.09017 -0.00007 0.00002 0.00036 0.00038 -0.08979 D2 -2.95329 0.00007 -0.00051 -0.00007 -0.00059 -2.95387 D3 3.07026 -0.00007 -0.00041 0.00063 0.00022 3.07048 D4 0.20715 0.00007 -0.00095 0.00020 -0.00075 0.20640 D5 1.97142 0.00000 0.00156 -0.00005 0.00151 1.97293 D6 -2.27630 -0.00000 0.00184 -0.00033 0.00151 -2.27480 D7 -0.14440 -0.00000 0.00140 -0.00001 0.00140 -0.14301 D8 -1.15161 0.00000 0.00113 0.00022 0.00135 -1.15026 D9 0.88385 0.00000 0.00142 -0.00006 0.00135 0.88520 D10 3.01575 -0.00000 0.00098 0.00026 0.00124 3.01699 D11 1.09956 0.00028 -0.00000 0.00000 -0.00000 1.09956 D12 -2.08357 0.00018 -0.00005 -0.00002 -0.00008 -2.08365 D13 -2.31944 0.00013 0.00052 0.00043 0.00095 -2.31848 D14 0.78062 0.00003 0.00047 0.00040 0.00088 0.78149 D15 3.12284 -0.00005 -0.00003 0.00006 0.00004 3.12288 D16 0.00239 -0.00005 0.00010 -0.00005 0.00005 0.00244 D17 0.02393 0.00005 0.00003 0.00009 0.00012 0.02404 D18 -3.09653 0.00004 0.00016 -0.00002 0.00013 -3.09640 D19 -3.10902 0.00005 0.00003 -0.00006 -0.00003 -3.10906 D20 0.04819 0.00005 0.00004 -0.00002 0.00001 0.04820 D21 -0.00860 -0.00005 -0.00002 -0.00008 -0.00011 -0.00871 D22 -3.13457 -0.00004 -0.00001 -0.00005 -0.00006 -3.13463 D23 -0.01979 -0.00002 -0.00000 -0.00007 -0.00007 -0.01986 D24 3.13932 -0.00001 0.00003 -0.00009 -0.00007 3.13925 D25 3.10113 -0.00002 -0.00013 0.00004 -0.00009 3.10104 D26 -0.02295 -0.00001 -0.00010 0.00002 -0.00008 -0.02303 D27 2.86408 0.00000 0.00074 0.00018 0.00092 2.86499 D28 -1.30923 0.00000 0.00070 0.00018 0.00087 -1.30836 D29 0.76552 0.00000 0.00076 0.00018 0.00094 0.76646 D30 -0.25580 0.00000 0.00087 0.00006 0.00093 -0.25487 D31 1.85407 -0.00000 0.00083 0.00006 0.00089 1.85496 D32 -2.35436 0.00000 0.00089 0.00007 0.00096 -2.35340 D33 -0.00008 -0.00001 -0.00003 0.00005 0.00001 -0.00007 D34 -3.13384 0.00000 0.00000 -0.00000 -0.00000 -3.13384 D35 3.12383 -0.00002 -0.00006 0.00007 0.00001 3.12384 D36 -0.00993 -0.00000 -0.00002 0.00002 -0.00000 -0.00993 D37 0.01616 0.00001 0.00004 -0.00004 0.00000 0.01616 D38 -3.13881 0.00002 0.00003 -0.00000 0.00003 -3.13878 D39 -3.13329 -0.00000 0.00000 0.00001 0.00001 -3.13328 D40 -0.00508 0.00000 -0.00000 0.00005 0.00004 -0.00504 D41 -0.01190 0.00002 -0.00001 0.00006 0.00005 -0.01185 D42 3.11390 0.00001 -0.00002 0.00002 0.00000 3.11390 D43 -3.14019 0.00001 -0.00001 0.00002 0.00002 -3.14018 D44 -0.01440 0.00000 -0.00001 -0.00001 -0.00003 -0.01442 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002749 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-2.538516D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240778 -0.467079 0.178821 2 7 0 0.085501 0.333026 1.248856 3 6 0 1.182918 0.119723 2.136359 4 6 0 2.510039 0.154284 1.682054 5 6 0 3.519473 -0.043047 2.627790 6 6 0 3.240877 -0.243146 3.973760 7 6 0 1.921433 -0.250118 4.410417 8 6 0 0.899475 -0.075645 3.488133 9 1 0 -0.135652 -0.104426 3.810102 10 1 0 1.686957 -0.402199 5.456914 11 1 0 4.051152 -0.385586 4.678702 12 1 0 4.551215 -0.021943 2.294812 13 6 0 2.861046 0.418926 0.244093 14 1 0 3.915872 0.679121 0.148826 15 1 0 2.655791 -0.457181 -0.374107 16 1 0 2.267634 1.242267 -0.161597 17 8 0 0.440452 -1.408562 -0.179785 18 6 0 -1.513243 -0.076232 -0.551213 19 1 0 -1.247777 0.270021 -1.551900 20 1 0 -2.134528 -0.964644 -0.665091 21 1 0 -2.087208 0.705881 -0.051676 22 1 0 -0.623559 0.976559 1.564584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375355 0.000000 3 C 2.490623 1.427405 0.000000 4 C 3.195747 2.469412 1.403153 0.000000 5 C 4.507409 3.719550 2.393217 1.397252 0.000000 6 C 5.154962 4.208738 2.782609 2.438030 1.388989 7 C 4.756957 3.702185 2.419406 2.820277 2.402992 8 C 3.522066 2.417422 1.394920 2.430783 2.757833 9 H 3.650859 2.607729 2.142495 3.405173 3.842079 10 H 5.619487 4.562123 3.398903 3.903423 3.389845 11 H 6.219022 5.292130 3.865956 3.412681 2.146219 12 H 5.257258 4.600286 3.374996 2.138440 1.084348 13 C 3.226543 2.953063 2.546823 1.503653 2.515742 14 H 4.311892 4.000199 3.425237 2.145369 2.612263 15 H 2.948888 3.140833 2.967257 2.150100 3.151006 16 H 3.054485 2.752781 2.778005 2.154418 3.316597 17 O 1.216167 2.280380 2.872531 3.192511 4.384915 18 C 1.518182 2.442074 3.811919 4.607322 5.952763 19 H 2.133719 3.102553 4.419742 4.959136 6.347794 20 H 2.132146 3.205568 4.475424 5.322884 6.607581 21 H 2.199606 2.559505 3.978040 4.944164 6.259018 22 H 2.037388 1.008258 2.079532 3.241817 4.397127 6 7 8 9 10 6 C 0.000000 7 C 1.389838 0.000000 8 C 2.397093 1.387604 0.000000 9 H 3.383338 2.147838 1.084427 0.000000 10 H 2.154000 1.083173 2.145428 2.474381 0.000000 11 H 1.083410 2.150821 3.383280 4.285189 2.489038 12 H 2.141210 3.382839 3.842148 4.926421 4.283394 13 C 3.806971 4.323048 3.823109 4.687272 5.406130 14 H 3.992031 4.796084 4.562816 5.516677 5.857739 15 H 4.392275 4.844979 4.259943 5.042241 5.911216 16 H 4.500537 4.821865 4.114521 4.833607 5.882952 17 O 5.143201 4.960368 3.929503 4.236964 5.859942 18 C 6.565432 6.036971 4.705054 4.573797 6.815066 19 H 7.137526 6.772272 5.489273 5.488907 7.628107 20 H 7.136839 6.536218 5.219652 4.976226 7.238718 21 H 6.744871 6.073995 4.696947 4.402101 6.768805 22 H 4.714412 4.010049 2.669609 2.539475 4.731775 11 12 13 14 15 11 H 0.000000 12 H 2.462769 0.000000 13 C 4.661475 2.693786 0.000000 14 H 4.655285 2.345294 1.090612 0.000000 15 H 5.242427 3.302301 1.091725 1.775512 0.000000 16 H 5.409190 3.584259 1.092983 1.769233 1.756117 17 O 6.139099 4.994468 3.062460 4.067548 2.418805 18 C 7.642657 6.699287 4.473488 5.525930 4.190147 19 H 8.205417 6.964965 4.486668 5.451889 4.141722 20 H 8.194759 7.372168 5.262759 6.322322 4.825904 21 H 7.826062 7.078445 4.965384 6.006487 4.894151 22 H 5.779801 5.320576 3.767907 4.764376 4.070414 16 17 18 19 20 16 H 0.000000 17 O 3.219599 0.000000 18 C 4.023092 2.393738 0.000000 19 H 3.903372 2.747809 1.091667 0.000000 20 H 4.950049 2.657650 1.090063 1.759874 0.000000 21 H 4.389127 3.297930 1.091180 1.773497 1.780216 22 H 3.377765 3.140659 2.525174 3.255966 3.320052 21 22 21 H 0.000000 22 H 2.197232 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2782456 0.7546559 0.6225059 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0832060495 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.96D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.77D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000066 -0.000142 0.000055 Rot= 1.000000 -0.000012 -0.000002 -0.000022 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726790859 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164271 -0.000139772 0.000196660 2 7 0.000255439 0.000366069 -0.000246463 3 6 -0.000119936 -0.000488464 0.000013975 4 6 0.000019207 0.000263088 0.000062984 5 6 -0.000003178 0.000003366 -0.000012746 6 6 -0.000009224 -0.000000892 0.000009619 7 6 0.000014505 -0.000001959 0.000002333 8 6 -0.000001997 0.000001510 -0.000008329 9 1 0.000001552 0.000000710 0.000003151 10 1 -0.000002590 0.000002138 -0.000001096 11 1 0.000003101 -0.000000972 -0.000003799 12 1 0.000001165 -0.000001202 0.000000682 13 6 0.000001146 0.000004204 -0.000008762 14 1 -0.000000264 -0.000002008 -0.000000113 15 1 -0.000000694 -0.000003019 0.000000144 16 1 0.000000425 -0.000000827 0.000002938 17 8 0.000003224 -0.000005254 -0.000007933 18 6 -0.000006533 -0.000000040 0.000005002 19 1 0.000000950 -0.000000345 -0.000000062 20 1 0.000001888 0.000000734 -0.000000529 21 1 -0.000000966 0.000000702 -0.000002953 22 1 0.000007052 0.000002232 -0.000004704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488464 RMS 0.000100981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273094 RMS 0.000040373 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 8 out of 41 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= -3.53D-08 DEPred=-2.54D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 4.44D-03 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00021 0.00188 0.00543 0.01595 0.01886 Eigenvalues --- 0.02090 0.02176 0.02198 0.02216 0.02236 Eigenvalues --- 0.02361 0.02425 0.03094 0.04575 0.06722 Eigenvalues --- 0.06842 0.07206 0.07499 0.14296 0.15080 Eigenvalues --- 0.15588 0.15682 0.15934 0.16016 0.16047 Eigenvalues --- 0.16143 0.16384 0.16514 0.16687 0.17957 Eigenvalues --- 0.21951 0.22280 0.23972 0.24918 0.26330 Eigenvalues --- 0.26593 0.28396 0.31651 0.32759 0.33393 Eigenvalues --- 0.34410 0.34658 0.34803 0.34954 0.35060 Eigenvalues --- 0.35522 0.35615 0.35644 0.36312 0.37148 Eigenvalues --- 0.42093 0.43569 0.46601 0.47091 0.47185 Eigenvalues --- 0.48017 0.49254 0.53505 0.955981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.59110044D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.39279 -0.29336 -0.09943 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019366 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59904 -0.00002 -0.00004 -0.00003 -0.00007 2.59897 R2 2.29822 0.00001 0.00001 0.00001 0.00002 2.29824 R3 2.86895 0.00000 0.00001 -0.00000 0.00001 2.86896 R4 2.69740 -0.00000 -0.00001 0.00001 -0.00000 2.69740 R5 1.90533 -0.00001 0.00000 -0.00001 -0.00001 1.90532 R6 2.65157 0.00001 0.00002 0.00000 0.00002 2.65160 R7 2.63602 -0.00000 -0.00002 -0.00000 -0.00002 2.63600 R8 2.64042 -0.00001 -0.00003 -0.00000 -0.00003 2.64039 R9 2.84149 0.00000 0.00002 -0.00000 0.00002 2.84152 R10 2.62481 0.00000 0.00003 -0.00000 0.00003 2.62483 R11 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R12 2.62641 -0.00001 -0.00003 -0.00000 -0.00003 2.62638 R13 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R14 2.62219 0.00001 0.00003 -0.00000 0.00003 2.62222 R15 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04690 R16 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R17 2.06096 -0.00000 -0.00001 0.00000 -0.00000 2.06095 R18 2.06306 0.00000 0.00001 -0.00000 0.00001 2.06307 R19 2.06544 -0.00000 -0.00001 0.00000 -0.00000 2.06543 R20 2.06295 0.00000 -0.00001 0.00001 -0.00000 2.06295 R21 2.05992 -0.00000 0.00001 -0.00001 -0.00000 2.05992 R22 2.06203 -0.00000 0.00001 -0.00001 -0.00000 2.06203 A1 2.14942 0.00000 -0.00000 0.00001 0.00001 2.14943 A2 2.00775 0.00001 -0.00003 0.00005 0.00002 2.00777 A3 2.12586 -0.00001 0.00003 -0.00006 -0.00003 2.12583 A4 2.18853 -0.00001 0.00004 -0.00000 0.00003 2.18857 A5 2.03543 -0.00003 0.00002 0.00004 0.00005 2.03549 A6 2.02790 0.00001 0.00005 0.00000 0.00006 2.02796 A7 2.12019 0.00000 0.00001 -0.00000 0.00001 2.12020 A8 2.05696 0.00000 0.00001 0.00000 0.00001 2.05697 A9 2.10528 -0.00001 -0.00002 0.00000 -0.00002 2.10526 A10 2.04955 0.00000 0.00001 0.00001 0.00001 2.04956 A11 2.13501 -0.00000 -0.00000 -0.00001 -0.00001 2.13500 A12 2.09844 -0.00000 -0.00001 0.00001 -0.00000 2.09843 A13 2.13097 0.00000 0.00001 -0.00001 0.00000 2.13097 A14 2.06781 0.00000 0.00001 0.00001 0.00002 2.06782 A15 2.08428 -0.00000 -0.00002 -0.00000 -0.00002 2.08426 A16 2.08931 -0.00000 -0.00001 0.00001 -0.00001 2.08930 A17 2.09376 -0.00000 -0.00003 -0.00001 -0.00004 2.09372 A18 2.10009 0.00000 0.00004 0.00000 0.00004 2.10014 A19 2.08258 0.00000 -0.00000 0.00000 -0.00000 2.08258 A20 2.10569 0.00000 0.00004 0.00000 0.00004 2.10574 A21 2.09483 -0.00000 -0.00004 -0.00000 -0.00004 2.09479 A22 2.10838 0.00000 0.00002 -0.00000 0.00001 2.10839 A23 2.07761 0.00000 0.00001 0.00000 0.00002 2.07763 A24 2.09709 -0.00000 -0.00003 0.00000 -0.00003 2.09706 A25 1.92976 -0.00000 -0.00002 0.00001 -0.00001 1.92975 A26 1.93520 -0.00000 -0.00003 0.00001 -0.00002 1.93518 A27 1.93992 -0.00000 0.00002 -0.00003 -0.00001 1.93991 A28 1.90058 0.00000 0.00001 -0.00001 0.00000 1.90058 A29 1.88912 0.00000 -0.00001 0.00001 0.00000 1.88912 A30 1.86739 0.00000 0.00004 0.00000 0.00004 1.86742 A31 1.89507 -0.00000 0.00006 -0.00008 -0.00002 1.89505 A32 1.89454 -0.00000 -0.00002 0.00001 -0.00002 1.89453 A33 1.98806 0.00001 -0.00010 0.00012 0.00002 1.98808 A34 1.87689 -0.00000 0.00007 -0.00006 0.00000 1.87689 A35 1.89675 -0.00000 0.00006 -0.00004 0.00002 1.89677 A36 1.90942 0.00000 -0.00005 0.00005 0.00000 1.90943 D1 -0.08979 -0.00007 0.00016 0.00003 0.00019 -0.08960 D2 -2.95387 0.00007 -0.00032 -0.00012 -0.00044 -2.95432 D3 3.07048 -0.00007 0.00004 0.00014 0.00017 3.07066 D4 0.20640 0.00007 -0.00044 -0.00002 -0.00046 0.20594 D5 1.97293 -0.00000 0.00022 -0.00004 0.00018 1.97311 D6 -2.27480 -0.00000 0.00031 -0.00015 0.00016 -2.27464 D7 -0.14301 -0.00000 0.00017 -0.00000 0.00016 -0.14284 D8 -1.15026 0.00000 0.00010 0.00006 0.00016 -1.15009 D9 0.88520 -0.00000 0.00020 -0.00005 0.00014 0.88534 D10 3.01699 0.00000 0.00005 0.00010 0.00015 3.01714 D11 1.09956 0.00027 -0.00000 0.00000 -0.00000 1.09956 D12 -2.08365 0.00018 -0.00005 0.00003 -0.00002 -2.08367 D13 -2.31848 0.00012 0.00047 0.00016 0.00063 -2.31785 D14 0.78149 0.00003 0.00043 0.00019 0.00061 0.78211 D15 3.12288 -0.00005 0.00001 -0.00000 0.00000 3.12288 D16 0.00244 -0.00006 0.00003 -0.00003 -0.00000 0.00244 D17 0.02404 0.00004 0.00005 -0.00003 0.00002 0.02407 D18 -3.09640 0.00004 0.00008 -0.00006 0.00002 -3.09638 D19 -3.10906 0.00005 -0.00000 0.00000 -0.00000 -3.10906 D20 0.04820 0.00005 0.00002 -0.00002 -0.00001 0.04820 D21 -0.00871 -0.00004 -0.00005 0.00003 -0.00002 -0.00872 D22 -3.13463 -0.00004 -0.00003 0.00001 -0.00002 -3.13466 D23 -0.01986 -0.00002 -0.00003 0.00002 -0.00001 -0.01987 D24 3.13925 -0.00001 -0.00002 -0.00000 -0.00002 3.13923 D25 3.10104 -0.00001 -0.00006 0.00005 -0.00000 3.10104 D26 -0.02303 -0.00001 -0.00005 0.00003 -0.00002 -0.02305 D27 2.86499 0.00000 0.00051 -0.00003 0.00048 2.86547 D28 -1.30836 0.00000 0.00048 -0.00003 0.00046 -1.30790 D29 0.76646 0.00000 0.00052 -0.00004 0.00049 0.76695 D30 -0.25487 -0.00000 0.00054 -0.00006 0.00047 -0.25440 D31 1.85496 -0.00000 0.00051 -0.00006 0.00045 1.85542 D32 -2.35340 -0.00000 0.00055 -0.00007 0.00048 -2.35292 D33 -0.00007 -0.00001 -0.00000 -0.00001 -0.00001 -0.00008 D34 -3.13384 0.00000 0.00000 -0.00002 -0.00002 -3.13386 D35 3.12384 -0.00002 -0.00001 0.00001 0.00000 3.12384 D36 -0.00993 -0.00000 -0.00001 0.00001 -0.00000 -0.00993 D37 0.01616 0.00001 0.00001 0.00001 0.00002 0.01618 D38 -3.13878 0.00002 0.00002 0.00001 0.00003 -3.13875 D39 -3.13328 -0.00000 0.00001 0.00002 0.00002 -3.13325 D40 -0.00504 0.00000 0.00002 0.00002 0.00004 -0.00500 D41 -0.01185 0.00002 0.00002 -0.00002 -0.00000 -0.01186 D42 3.11390 0.00001 -0.00000 0.00001 0.00000 3.11390 D43 -3.14018 0.00001 0.00000 -0.00002 -0.00001 -3.14019 D44 -0.01442 0.00001 -0.00001 0.00001 -0.00001 -0.01443 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000850 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-6.468024D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3754 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2162 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5182 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4274 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0083 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4032 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3949 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3973 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5037 -DE/DX = 0.0 ! ! R10 R(5,6) 1.389 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3898 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3876 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0844 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0906 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0917 -DE/DX = 0.0 ! ! R19 R(13,16) 1.093 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0917 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0901 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.1528 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.0357 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.8025 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.3936 -DE/DX = 0.0 ! ! A5 A(1,2,22) 116.6217 -DE/DX = 0.0 ! ! A6 A(3,2,22) 116.1903 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4779 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.855 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.6236 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.4303 -DE/DX = 0.0 ! ! A11 A(3,4,13) 122.327 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.2315 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.0956 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.4765 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.4204 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.7084 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.9636 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.3265 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.3232 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.6474 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.025 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.801 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.0383 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.1545 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.5669 -DE/DX = 0.0 ! ! A26 A(4,13,15) 110.8789 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.1494 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.8949 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2384 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.9933 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5797 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5494 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.9074 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.5381 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.6758 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.4019 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -5.1448 -DE/DX = -0.0001 ! ! D2 D(17,1,2,22) -169.2446 -DE/DX = 0.0001 ! ! D3 D(18,1,2,3) 175.9258 -DE/DX = -0.0001 ! ! D4 D(18,1,2,22) 11.8261 -DE/DX = 0.0001 ! ! D5 D(2,1,18,19) 113.0403 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -130.3364 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -8.1936 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -65.905 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 50.7183 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 172.861 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 63.0 -DE/DX = 0.0003 ! ! D12 D(1,2,3,8) -119.3843 -DE/DX = 0.0002 ! ! D13 D(22,2,3,4) -132.8394 -DE/DX = 0.0001 ! ! D14 D(22,2,3,8) 44.7763 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 178.9278 -DE/DX = -0.0001 ! ! D16 D(2,3,4,13) 0.1398 -DE/DX = -0.0001 ! ! D17 D(8,3,4,5) 1.3776 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) -177.4104 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) -178.1358 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) 2.7618 -DE/DX = 0.0001 ! ! D21 D(4,3,8,7) -0.4988 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) -179.6012 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.1379 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.866 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 177.6767 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) -1.3194 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) 164.152 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -74.9635 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 43.9151 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -14.603 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 106.2816 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -134.8398 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.004 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) -179.556 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 178.9829 -DE/DX = 0.0 ! ! D36 D(12,5,6,11) -0.5691 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.9261 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) -179.839 -DE/DX = 0.0 ! ! D39 D(11,6,7,8) -179.5236 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) -0.2887 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.6791 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 178.4133 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -179.9189 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) -0.8265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02804459 RMS(Int)= 0.01151577 Iteration 2 RMS(Cart)= 0.00063350 RMS(Int)= 0.01150870 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.01150870 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01150870 Iteration 1 RMS(Cart)= 0.01552008 RMS(Int)= 0.00629307 Iteration 2 RMS(Cart)= 0.00854843 RMS(Int)= 0.00702587 Iteration 3 RMS(Cart)= 0.00468696 RMS(Int)= 0.00793767 Iteration 4 RMS(Cart)= 0.00256337 RMS(Int)= 0.00854033 Iteration 5 RMS(Cart)= 0.00140005 RMS(Int)= 0.00889358 Iteration 6 RMS(Cart)= 0.00076410 RMS(Int)= 0.00909260 Iteration 7 RMS(Cart)= 0.00041685 RMS(Int)= 0.00920289 Iteration 8 RMS(Cart)= 0.00022736 RMS(Int)= 0.00926354 Iteration 9 RMS(Cart)= 0.00012400 RMS(Int)= 0.00929675 Iteration 10 RMS(Cart)= 0.00006762 RMS(Int)= 0.00931491 Iteration 11 RMS(Cart)= 0.00003687 RMS(Int)= 0.00932482 Iteration 12 RMS(Cart)= 0.00002011 RMS(Int)= 0.00933023 Iteration 13 RMS(Cart)= 0.00001096 RMS(Int)= 0.00933318 Iteration 14 RMS(Cart)= 0.00000598 RMS(Int)= 0.00933479 Iteration 15 RMS(Cart)= 0.00000326 RMS(Int)= 0.00933567 Iteration 16 RMS(Cart)= 0.00000178 RMS(Int)= 0.00933615 Iteration 17 RMS(Cart)= 0.00000097 RMS(Int)= 0.00933641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280830 -0.499771 0.198471 2 7 0 0.119683 0.349352 1.204026 3 6 0 1.201203 0.100728 2.101867 4 6 0 2.537061 0.164309 1.675798 5 6 0 3.531396 -0.035156 2.636966 6 6 0 3.231062 -0.254078 3.974990 7 6 0 1.904522 -0.272283 4.388025 8 6 0 0.897788 -0.096100 3.449451 9 1 0 -0.142300 -0.127940 3.754754 10 1 0 1.652583 -0.431479 5.429409 11 1 0 4.029921 -0.396114 4.692942 12 1 0 4.568745 0.002681 2.323359 13 6 0 2.912319 0.459471 0.249889 14 1 0 3.964810 0.736826 0.180221 15 1 0 2.732496 -0.408545 -0.387433 16 1 0 2.314676 1.281045 -0.153162 17 8 0 0.336971 -1.500287 -0.113338 18 6 0 -1.550433 -0.086010 -0.523925 19 1 0 -1.295033 0.178009 -1.552257 20 1 0 -2.222932 -0.943532 -0.562054 21 1 0 -2.065863 0.758936 -0.063656 22 1 0 -0.570758 1.019937 1.504511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375704 0.000000 3 C 2.485948 1.427452 0.000000 4 C 3.250231 2.469924 1.403600 0.000000 5 C 4.549197 3.720343 2.394701 1.397259 0.000000 6 C 5.162930 4.209875 2.784745 2.437821 1.388681 7 C 4.730737 3.702692 2.420808 2.819024 2.401907 8 C 3.481517 2.417811 1.395272 2.429171 2.756762 9 H 3.578351 2.608190 2.142271 3.403887 3.841107 10 H 5.577227 4.562164 3.399930 3.902161 3.388915 11 H 6.228449 5.293223 3.868096 3.412604 2.146125 12 H 5.318456 4.600786 3.376241 2.138503 1.084377 13 C 3.334514 2.953188 2.546848 1.503714 2.515165 14 H 4.422099 3.997913 3.425619 2.145458 2.611398 15 H 3.071113 3.151815 2.966619 2.150181 3.150342 16 H 3.167270 2.743721 2.778151 2.154448 3.316264 17 O 1.216525 2.281189 2.866579 3.288203 4.462638 18 C 1.518205 2.442261 3.808038 4.648553 5.984882 19 H 2.133786 3.102882 4.426036 5.010536 6.394486 20 H 2.132389 3.205999 4.462248 5.375205 6.646140 21 H 2.199863 2.559568 3.974475 4.956429 6.265242 22 H 2.024676 1.008308 2.083657 3.227999 4.384443 6 7 8 9 10 6 C 0.000000 7 C 1.389474 0.000000 8 C 2.396939 1.387615 0.000000 9 H 3.382896 2.147405 1.084439 0.000000 10 H 2.153695 1.083188 2.145327 2.473502 0.000000 11 H 1.083422 2.150727 3.383272 4.284803 2.489049 12 H 2.140842 3.381794 3.841062 4.925433 4.282527 13 C 3.806196 4.321492 3.821543 4.686131 5.404457 14 H 3.990056 4.792567 4.559413 5.513026 5.853657 15 H 4.393537 4.848619 4.264440 5.049842 5.916281 16 H 4.498667 4.816994 4.108883 4.826362 5.876751 17 O 5.161707 4.922141 3.870364 4.132211 5.796139 18 C 6.567433 6.008216 4.667076 4.504629 6.769109 19 H 7.157003 6.762165 5.468152 5.439372 7.602866 20 H 7.127845 6.479949 5.152592 4.860972 7.153981 21 H 6.737527 6.053498 4.675065 4.366566 6.739265 22 H 4.709587 4.013913 2.680477 2.562185 4.738636 11 12 13 14 15 11 H 0.000000 12 H 2.462579 0.000000 13 C 4.660663 2.692895 0.000000 14 H 4.653219 2.344514 1.090650 0.000000 15 H 5.243441 3.299895 1.091772 1.775585 0.000000 16 H 5.407370 3.584438 1.092982 1.769254 1.756180 17 O 6.160958 5.109238 3.256532 4.272244 2.646804 18 C 7.645404 6.749757 4.562071 5.620568 4.297225 19 H 8.227227 7.031005 4.585712 5.565941 4.233421 20 H 8.186136 7.439610 5.385022 6.454667 4.987281 21 H 7.817797 7.091388 4.997027 6.035642 4.948949 22 H 5.773866 5.302811 3.744332 4.733420 4.065894 16 17 18 19 20 16 H 0.000000 17 O 3.413020 0.000000 18 C 4.116475 2.393962 0.000000 19 H 4.025438 2.747836 1.091972 0.000000 20 H 5.070090 2.657899 1.090437 1.760498 0.000000 21 H 4.412451 3.298510 1.091536 1.774145 1.780862 22 H 3.337931 3.129367 2.509469 3.252269 3.294781 21 22 21 H 0.000000 22 H 2.182340 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2381639 0.7486801 0.6217921 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.6573602612 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.86D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.84D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.022195 -0.030776 0.007300 Rot= 0.999991 0.003265 -0.001793 0.001847 Ang= 0.48 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726267196 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001319557 -0.002127941 -0.000581576 2 7 -0.002400430 -0.001013236 -0.001833117 3 6 0.001232494 0.004450527 0.003157235 4 6 -0.000645336 -0.000976961 0.000213701 5 6 0.000180769 -0.000043143 -0.000559947 6 6 -0.000169739 0.000223974 0.000169629 7 6 0.000032070 -0.000296908 0.000260821 8 6 -0.000167062 -0.001606415 -0.000777315 9 1 0.000024610 -0.000002144 -0.000052409 10 1 0.000012598 0.000038012 0.000009977 11 1 0.000002266 -0.000039479 -0.000020513 12 1 0.000015274 0.000010036 0.000011006 13 6 -0.001481871 -0.000173025 -0.000140637 14 1 -0.000107370 -0.000503128 -0.000302829 15 1 -0.000020598 -0.000531007 -0.000473936 16 1 -0.000008883 -0.000130601 0.000125583 17 8 0.000992819 0.001598102 -0.000175394 18 6 -0.000096206 0.000045294 -0.000273777 19 1 -0.000113210 -0.000038485 0.000216323 20 1 0.000165639 0.000181834 -0.000000987 21 1 0.000085741 -0.000120358 -0.000169924 22 1 0.001146866 0.001055051 0.001198085 ------------------------------------------------------------------- Cartesian Forces: Max 0.004450527 RMS 0.000985774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004466273 RMS 0.001046385 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 9 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00021 0.00188 0.00575 0.01601 0.01887 Eigenvalues --- 0.02094 0.02176 0.02198 0.02216 0.02236 Eigenvalues --- 0.02363 0.02427 0.03109 0.04577 0.06722 Eigenvalues --- 0.06843 0.07206 0.07500 0.14296 0.14997 Eigenvalues --- 0.15587 0.15678 0.15899 0.16015 0.16045 Eigenvalues --- 0.16142 0.16359 0.16505 0.16671 0.17967 Eigenvalues --- 0.21952 0.22236 0.23938 0.24928 0.26333 Eigenvalues --- 0.26559 0.28390 0.31651 0.32758 0.33394 Eigenvalues --- 0.34410 0.34658 0.34803 0.34954 0.35058 Eigenvalues --- 0.35522 0.35615 0.35643 0.36311 0.37113 Eigenvalues --- 0.42080 0.43558 0.46597 0.47092 0.47185 Eigenvalues --- 0.48014 0.49248 0.53455 0.955971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.72028594D-04 EMin= 2.12528105D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02525563 RMS(Int)= 0.00031015 Iteration 2 RMS(Cart)= 0.00041376 RMS(Int)= 0.00004328 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004328 Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000245 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59970 0.00032 0.00000 0.00183 0.00183 2.60153 R2 2.29890 -0.00076 0.00000 -0.00079 -0.00079 2.29811 R3 2.86899 0.00009 0.00000 -0.00039 -0.00039 2.86861 R4 2.69749 0.00011 0.00000 0.00441 0.00441 2.70190 R5 1.90543 0.00027 0.00000 0.00085 0.00085 1.90627 R6 2.65242 -0.00251 0.00000 -0.00254 -0.00253 2.64989 R7 2.63668 -0.00070 0.00000 -0.00238 -0.00237 2.63431 R8 2.64044 -0.00038 0.00000 -0.00096 -0.00095 2.63948 R9 2.84161 0.00008 0.00000 -0.00041 -0.00041 2.84120 R10 2.62423 0.00060 0.00000 0.00131 0.00131 2.62553 R11 2.04917 0.00001 0.00000 -0.00006 -0.00006 2.04912 R12 2.62573 0.00057 0.00000 0.00053 0.00052 2.62625 R13 2.04737 -0.00001 0.00000 0.00006 0.00006 2.04743 R14 2.62221 0.00036 0.00000 0.00114 0.00113 2.62334 R15 2.04693 0.00000 0.00000 0.00001 0.00001 2.04694 R16 2.04929 -0.00004 0.00000 -0.00025 -0.00025 2.04904 R17 2.06103 -0.00021 0.00000 -0.00025 -0.00025 2.06078 R18 2.06315 0.00070 0.00000 0.00105 0.00105 2.06420 R19 2.06544 -0.00014 0.00000 -0.00019 -0.00019 2.06525 R20 2.06353 -0.00024 0.00000 -0.00092 -0.00092 2.06260 R21 2.06063 -0.00025 0.00000 -0.00021 -0.00021 2.06042 R22 2.06270 -0.00021 0.00000 -0.00050 -0.00050 2.06220 A1 2.14973 -0.00144 0.00000 -0.00362 -0.00362 2.14610 A2 2.00760 0.00089 0.00000 0.00211 0.00210 2.00970 A3 2.12571 0.00054 0.00000 0.00138 0.00137 2.12708 A4 2.18074 -0.00329 0.00000 -0.01140 -0.01139 2.16935 A5 2.01414 0.00385 0.00000 0.01705 0.01705 2.03120 A6 2.03443 -0.00036 0.00000 -0.00525 -0.00525 2.02918 A7 2.12031 -0.00447 0.00000 -0.01057 -0.01074 2.10957 A8 2.05702 0.00324 0.00000 0.00863 0.00849 2.06551 A9 2.10196 0.00135 0.00000 0.00456 0.00443 2.10639 A10 2.05105 0.00041 0.00000 0.00048 0.00045 2.05150 A11 2.13442 -0.00282 0.00000 -0.00651 -0.00656 2.12786 A12 2.09755 0.00242 0.00000 0.00631 0.00626 2.10382 A13 2.13105 -0.00080 0.00000 -0.00294 -0.00296 2.12809 A14 2.06786 0.00041 0.00000 0.00192 0.00193 2.06978 A15 2.08409 0.00040 0.00000 0.00112 0.00112 2.08521 A16 2.08858 0.00016 0.00000 0.00211 0.00207 2.09066 A17 2.09404 -0.00009 0.00000 -0.00062 -0.00061 2.09343 A18 2.10046 -0.00007 0.00000 -0.00139 -0.00138 2.09908 A19 2.08280 -0.00020 0.00000 -0.00002 -0.00004 2.08276 A20 2.10571 0.00009 0.00000 -0.00062 -0.00061 2.10510 A21 2.09463 0.00011 0.00000 0.00064 0.00065 2.09528 A22 2.10996 -0.00088 0.00000 -0.00328 -0.00329 2.10667 A23 2.07672 0.00040 0.00000 0.00110 0.00110 2.07782 A24 2.09635 0.00048 0.00000 0.00226 0.00226 2.09860 A25 1.92977 0.00038 0.00000 0.00253 0.00252 1.93229 A26 1.93519 0.00001 0.00000 -0.00319 -0.00319 1.93200 A27 1.93989 -0.00015 0.00000 0.00103 0.00103 1.94092 A28 1.90058 -0.00037 0.00000 -0.00277 -0.00277 1.89781 A29 1.88910 0.00011 0.00000 0.00093 0.00093 1.89003 A30 1.86743 0.00000 0.00000 0.00144 0.00144 1.86886 A31 1.89483 0.00006 0.00000 0.00134 0.00134 1.89618 A32 1.89447 -0.00004 0.00000 -0.00026 -0.00026 1.89421 A33 1.98800 0.00009 0.00000 -0.00126 -0.00126 1.98675 A34 1.87701 -0.00003 0.00000 0.00005 0.00005 1.87706 A35 1.89693 -0.00009 0.00000 0.00122 0.00122 1.89815 A36 1.90950 -0.00000 0.00000 -0.00102 -0.00102 1.90848 D1 -0.13127 -0.00056 0.00000 -0.01972 -0.01972 -0.15098 D2 -2.91268 -0.00128 0.00000 -0.02053 -0.02052 -2.93320 D3 3.02900 0.00011 0.00000 -0.01235 -0.01235 3.01664 D4 0.24759 -0.00061 0.00000 -0.01315 -0.01316 0.23443 D5 1.97310 -0.00033 0.00000 0.02136 0.02135 1.99446 D6 -2.27465 -0.00035 0.00000 0.02200 0.02200 -2.25265 D7 -0.14284 -0.00031 0.00000 0.01965 0.01965 -0.12319 D8 -1.15010 0.00036 0.00000 0.02868 0.02868 -1.12142 D9 0.88534 0.00034 0.00000 0.02933 0.02933 0.91467 D10 3.01714 0.00037 0.00000 0.02697 0.02698 3.04412 D11 1.25663 -0.00299 0.00000 0.00000 0.00001 1.25664 D12 -1.97934 -0.00141 0.00000 0.03195 0.03189 -1.94745 D13 -2.24888 -0.00150 0.00000 0.00490 0.00493 -2.24395 D14 0.79832 0.00008 0.00000 0.03685 0.03682 0.83514 D15 3.09305 0.00079 0.00000 0.01098 0.01082 3.10387 D16 -0.02914 0.00020 0.00000 -0.00509 -0.00517 -0.03431 D17 0.04824 -0.00093 0.00000 -0.02197 -0.02200 0.02624 D18 -3.07394 -0.00152 0.00000 -0.03804 -0.03800 -3.11194 D19 -3.08184 -0.00033 0.00000 -0.01031 -0.01050 -3.09234 D20 0.07894 -0.00060 0.00000 -0.01491 -0.01507 0.06388 D21 -0.03359 0.00090 0.00000 0.02043 0.02047 -0.01313 D22 3.12719 0.00063 0.00000 0.01583 0.01590 -3.14010 D23 -0.02938 0.00038 0.00000 0.00868 0.00862 -0.02076 D24 3.13314 0.00011 0.00000 0.00297 0.00294 3.13608 D25 3.09324 0.00090 0.00000 0.02425 0.02424 3.11747 D26 -0.02743 0.00063 0.00000 0.01854 0.01856 -0.00887 D27 2.86638 0.00058 0.00000 0.03750 0.03750 2.90387 D28 -1.30697 0.00037 0.00000 0.03358 0.03357 -1.27340 D29 0.76788 0.00028 0.00000 0.03397 0.03395 0.80183 D30 -0.25531 -0.00000 0.00000 0.02108 0.02110 -0.23421 D31 1.85453 -0.00021 0.00000 0.01716 0.01717 1.87170 D32 -2.35381 -0.00030 0.00000 0.01755 0.01756 -2.33625 D33 -0.00518 0.00027 0.00000 0.00690 0.00692 0.00175 D34 -3.13224 -0.00012 0.00000 -0.00111 -0.00109 -3.13332 D35 3.11530 0.00055 0.00000 0.01267 0.01266 3.12796 D36 -0.01176 0.00016 0.00000 0.00466 0.00465 -0.00711 D37 0.02125 -0.00035 0.00000 -0.00907 -0.00904 0.01220 D38 -3.13054 -0.00031 0.00000 -0.00938 -0.00939 -3.13993 D39 -3.13493 0.00004 0.00000 -0.00102 -0.00100 -3.13593 D40 -0.00353 0.00008 0.00000 -0.00134 -0.00135 -0.00488 D41 -0.00207 -0.00025 0.00000 -0.00448 -0.00451 -0.00657 D42 3.12012 0.00002 0.00000 0.00016 0.00010 3.12022 D43 -3.13353 -0.00029 0.00000 -0.00416 -0.00415 -3.13769 D44 -0.01134 -0.00002 0.00000 0.00048 0.00045 -0.01089 Item Value Threshold Converged? Maximum Force 0.004464 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.113951 0.001800 NO RMS Displacement 0.025308 0.001200 NO Predicted change in Energy=-2.402154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266029 -0.487792 0.206066 2 7 0 0.122639 0.376652 1.204514 3 6 0 1.198618 0.127183 2.112435 4 6 0 2.531669 0.182537 1.680869 5 6 0 3.528995 -0.027290 2.635981 6 6 0 3.229252 -0.258512 3.972785 7 6 0 1.903303 -0.287070 4.388053 8 6 0 0.893911 -0.097752 3.454017 9 1 0 -0.146079 -0.136849 3.758344 10 1 0 1.654423 -0.464672 5.427199 11 1 0 4.028905 -0.409693 4.688026 12 1 0 4.565660 0.006591 2.319778 13 6 0 2.892411 0.460675 0.248037 14 1 0 3.952543 0.699382 0.156573 15 1 0 2.672196 -0.405108 -0.380537 16 1 0 2.316295 1.300295 -0.148854 17 8 0 0.369372 -1.480223 -0.094369 18 6 0 -1.536443 -0.096988 -0.527179 19 1 0 -1.283658 0.136657 -1.562961 20 1 0 -2.208174 -0.955745 -0.538416 21 1 0 -2.052097 0.759674 -0.090032 22 1 0 -0.560622 1.058049 1.498524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376672 0.000000 3 C 2.481457 1.429786 0.000000 4 C 3.232878 2.463336 1.402262 0.000000 5 C 4.529764 3.716925 2.393454 1.396755 0.000000 6 C 5.143708 4.209252 2.780852 2.435985 1.389373 7 C 4.715433 3.707589 2.417979 2.818549 2.404188 8 C 3.470847 2.424909 1.394017 2.429994 2.760040 9 H 3.571586 2.618767 2.141714 3.404151 3.844200 10 H 5.563173 4.570039 3.397897 3.901721 3.390608 11 H 6.208102 5.292647 3.864250 3.411077 2.146400 12 H 5.296925 4.595781 3.375575 2.139224 1.084346 13 C 3.298045 2.931475 2.540892 1.503497 2.519052 14 H 4.382714 3.983779 3.425917 2.146972 2.618187 15 H 2.997350 3.102221 2.944431 2.148132 3.158517 16 H 3.160953 2.738038 2.781874 2.154915 3.314880 17 O 1.216106 2.279464 2.853311 3.254500 4.421429 18 C 1.518001 2.444514 3.807673 4.637149 5.972361 19 H 2.134235 3.113548 4.435123 5.008119 6.389023 20 H 2.131938 3.200902 4.450391 5.356027 6.622230 21 H 2.198610 2.559693 3.977192 4.947736 6.260915 22 H 2.036384 1.008756 2.082865 3.219012 4.381409 6 7 8 9 10 6 C 0.000000 7 C 1.389749 0.000000 8 C 2.397662 1.388214 0.000000 9 H 3.384324 2.149202 1.084307 0.000000 10 H 2.153580 1.083193 2.146265 2.476762 0.000000 11 H 1.083453 2.150164 3.383530 4.285936 2.487482 12 H 2.142125 3.384101 3.844363 4.928543 4.284093 13 C 3.808469 4.321711 3.818920 4.680995 5.404868 14 H 4.000523 4.803945 4.567689 5.520030 5.866504 15 H 4.391266 4.831623 4.237991 5.014476 5.896541 16 H 4.500142 4.824294 4.118057 4.836824 5.886047 17 O 5.119885 4.885556 3.844139 4.112631 5.759375 18 C 6.556494 6.002290 4.664391 4.505597 6.765458 19 H 7.153111 6.763936 5.474196 5.448411 7.606329 20 H 7.099484 6.451470 5.128217 4.835801 7.123859 21 H 6.740611 6.065814 4.687689 4.387101 6.758487 22 H 4.713645 4.028604 2.697313 2.589675 4.760209 11 12 13 14 15 11 H 0.000000 12 H 2.463736 0.000000 13 C 4.665046 2.701493 0.000000 14 H 4.665827 2.352727 1.090516 0.000000 15 H 5.247000 3.323613 1.092329 1.774169 0.000000 16 H 5.408558 3.581544 1.092883 1.769658 1.757482 17 O 6.116332 5.064341 3.201570 4.201518 2.557491 18 C 7.633430 6.734356 4.530640 5.588442 4.222450 19 H 8.221719 7.021901 4.563360 5.539969 4.164182 20 H 8.155674 7.414863 5.351703 6.416921 4.913871 21 H 7.821499 7.083010 4.965064 6.010004 4.874429 22 H 5.778491 5.297055 3.720754 4.722090 4.015322 16 17 18 19 20 16 H 0.000000 17 O 3.394813 0.000000 18 C 4.115717 2.394325 0.000000 19 H 4.038987 2.739265 1.091483 0.000000 20 H 5.070729 2.667583 1.090326 1.760047 0.000000 21 H 4.402112 3.298586 1.091269 1.774309 1.779908 22 H 3.324033 3.137678 2.527807 3.277870 3.304379 21 22 21 H 0.000000 22 H 2.199326 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2452054 0.7535673 0.6258888 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.5390171223 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.007004 0.012487 0.003888 Rot= 0.999999 -0.000944 0.000436 -0.000941 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726569379 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001050750 0.000286574 -0.000485919 2 7 -0.001852727 -0.001689605 0.000507863 3 6 0.000603787 0.002657509 0.000577978 4 6 -0.000079686 -0.001224053 -0.000010575 5 6 0.000009497 0.000044821 -0.000134604 6 6 -0.000088311 0.000014246 0.000081856 7 6 0.000124234 -0.000061457 0.000011362 8 6 -0.000094730 -0.000296262 -0.000344620 9 1 0.000004514 0.000012088 0.000047181 10 1 -0.000012469 0.000029854 -0.000017574 11 1 0.000022206 -0.000022621 -0.000025190 12 1 0.000012159 0.000008408 0.000035044 13 6 -0.000339032 -0.000015093 -0.000192676 14 1 0.000010526 -0.000156019 -0.000060142 15 1 -0.000047626 -0.000086316 -0.000095891 16 1 0.000027583 -0.000069683 0.000056371 17 8 0.000315395 0.000456469 -0.000063205 18 6 -0.000080007 0.000089505 0.000146513 19 1 0.000017053 -0.000036024 0.000021718 20 1 0.000053054 0.000024174 -0.000038950 21 1 0.000014557 -0.000016935 -0.000110022 22 1 0.000329273 0.000050420 0.000093482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002657509 RMS 0.000525199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001829459 RMS 0.000344697 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 9 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.02D-04 DEPred=-2.40D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.8643D+00 3.9586D-01 Trust test= 1.26D+00 RLast= 1.32D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00184 0.00580 0.01601 0.01889 Eigenvalues --- 0.01988 0.02176 0.02199 0.02215 0.02236 Eigenvalues --- 0.02324 0.02393 0.03076 0.04532 0.06718 Eigenvalues --- 0.06849 0.07202 0.07499 0.14282 0.14897 Eigenvalues --- 0.15586 0.15673 0.15861 0.16012 0.16042 Eigenvalues --- 0.16143 0.16347 0.16509 0.16670 0.17886 Eigenvalues --- 0.21790 0.21996 0.23986 0.24455 0.26096 Eigenvalues --- 0.26552 0.27988 0.31659 0.32754 0.33389 Eigenvalues --- 0.34397 0.34655 0.34798 0.34927 0.35036 Eigenvalues --- 0.35523 0.35605 0.35637 0.36307 0.36757 Eigenvalues --- 0.41736 0.43497 0.46598 0.47065 0.47217 Eigenvalues --- 0.47911 0.49400 0.52375 0.955671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.57936451D-05 EMin= 2.12158231D-04 Quartic linear search produced a step of 0.22676. Iteration 1 RMS(Cart)= 0.02792870 RMS(Int)= 0.00102885 Iteration 2 RMS(Cart)= 0.00106589 RMS(Int)= 0.00001183 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00001180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001180 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60153 -0.00051 0.00041 -0.00092 -0.00051 2.60102 R2 2.29811 -0.00019 -0.00018 -0.00011 -0.00029 2.29782 R3 2.86861 0.00000 -0.00009 -0.00017 -0.00025 2.86835 R4 2.70190 -0.00008 0.00100 -0.00038 0.00062 2.70253 R5 1.90627 -0.00016 0.00019 -0.00048 -0.00028 1.90599 R6 2.64989 -0.00046 -0.00057 0.00031 -0.00026 2.64963 R7 2.63431 -0.00027 -0.00054 -0.00037 -0.00090 2.63341 R8 2.63948 -0.00010 -0.00022 -0.00022 -0.00043 2.63905 R9 2.84120 0.00013 -0.00009 0.00050 0.00040 2.84160 R10 2.62553 0.00009 0.00030 0.00006 0.00035 2.62589 R11 2.04912 0.00000 -0.00001 0.00001 -0.00001 2.04911 R12 2.62625 0.00006 0.00012 -0.00028 -0.00016 2.62608 R13 2.04743 0.00000 0.00001 0.00000 0.00001 2.04744 R14 2.62334 0.00012 0.00026 0.00021 0.00046 2.62380 R15 2.04694 -0.00002 0.00000 -0.00006 -0.00006 2.04688 R16 2.04904 0.00001 -0.00006 0.00010 0.00004 2.04908 R17 2.06078 -0.00002 -0.00006 0.00004 -0.00002 2.06076 R18 2.06420 0.00013 0.00024 -0.00004 0.00020 2.06440 R19 2.06525 -0.00009 -0.00004 -0.00022 -0.00026 2.06499 R20 2.06260 -0.00002 -0.00021 0.00089 0.00068 2.06328 R21 2.06042 -0.00005 -0.00005 -0.00097 -0.00102 2.05940 R22 2.06220 -0.00006 -0.00011 0.00010 -0.00001 2.06219 A1 2.14610 -0.00042 -0.00082 -0.00062 -0.00145 2.14465 A2 2.00970 0.00023 0.00048 -0.00084 -0.00038 2.00932 A3 2.12708 0.00019 0.00031 0.00128 0.00158 2.12866 A4 2.16935 -0.00072 -0.00258 -0.00099 -0.00358 2.16577 A5 2.03120 0.00095 0.00387 -0.00124 0.00262 2.03381 A6 2.02918 0.00001 -0.00119 -0.00055 -0.00175 2.02744 A7 2.10957 -0.00089 -0.00244 0.00014 -0.00234 2.10723 A8 2.06551 0.00065 0.00192 0.00002 0.00191 2.06742 A9 2.10639 0.00027 0.00101 -0.00031 0.00066 2.10705 A10 2.05150 0.00011 0.00010 0.00025 0.00034 2.05185 A11 2.12786 -0.00065 -0.00149 -0.00040 -0.00190 2.12596 A12 2.10382 0.00054 0.00142 0.00015 0.00156 2.10538 A13 2.12809 -0.00018 -0.00067 -0.00000 -0.00067 2.12741 A14 2.06978 0.00013 0.00044 0.00030 0.00074 2.07052 A15 2.08521 0.00006 0.00025 -0.00030 -0.00005 2.08516 A16 2.09066 0.00001 0.00047 -0.00026 0.00020 2.09085 A17 2.09343 -0.00004 -0.00014 -0.00022 -0.00036 2.09307 A18 2.09908 0.00003 -0.00031 0.00048 0.00016 2.09924 A19 2.08276 0.00002 -0.00001 0.00030 0.00028 2.08303 A20 2.10510 0.00001 -0.00014 0.00019 0.00005 2.10515 A21 2.09528 -0.00003 0.00015 -0.00048 -0.00033 2.09495 A22 2.10667 -0.00022 -0.00075 -0.00000 -0.00075 2.10592 A23 2.07782 0.00015 0.00025 0.00069 0.00094 2.07876 A24 2.09860 0.00006 0.00051 -0.00068 -0.00017 2.09843 A25 1.93229 0.00007 0.00057 -0.00005 0.00052 1.93281 A26 1.93200 -0.00001 -0.00072 -0.00017 -0.00089 1.93110 A27 1.94092 -0.00004 0.00023 0.00002 0.00025 1.94118 A28 1.89781 -0.00007 -0.00063 0.00003 -0.00059 1.89721 A29 1.89003 0.00005 0.00021 0.00043 0.00064 1.89067 A30 1.86886 -0.00001 0.00033 -0.00026 0.00007 1.86893 A31 1.89618 -0.00008 0.00030 -0.00010 0.00021 1.89638 A32 1.89421 -0.00001 -0.00006 0.00035 0.00029 1.89450 A33 1.98675 0.00013 -0.00028 -0.00078 -0.00106 1.98568 A34 1.87706 -0.00002 0.00001 0.00123 0.00124 1.87830 A35 1.89815 -0.00003 0.00028 -0.00255 -0.00227 1.89588 A36 1.90848 0.00000 -0.00023 0.00197 0.00173 1.91021 D1 -0.15098 0.00013 -0.00447 -0.00303 -0.00750 -0.15848 D2 -2.93320 -0.00066 -0.00465 0.00608 0.00144 -2.93176 D3 3.01664 0.00033 -0.00280 0.00451 0.00170 3.01834 D4 0.23443 -0.00046 -0.00298 0.01362 0.01064 0.24506 D5 1.99446 -0.00007 0.00484 -0.09273 -0.08790 1.90656 D6 -2.25265 -0.00014 0.00499 -0.09114 -0.08616 -2.33880 D7 -0.12319 -0.00006 0.00446 -0.08889 -0.08444 -0.20763 D8 -1.12142 0.00014 0.00650 -0.08525 -0.07874 -1.20016 D9 0.91467 0.00006 0.00665 -0.08366 -0.07700 0.83766 D10 3.04412 0.00015 0.00612 -0.08141 -0.07529 2.96884 D11 1.25664 -0.00183 0.00000 0.00000 0.00000 1.25664 D12 -1.94745 -0.00113 0.00723 -0.00275 0.00446 -1.94299 D13 -2.24395 -0.00087 0.00112 -0.00923 -0.00809 -2.25205 D14 0.83514 -0.00017 0.00835 -0.01198 -0.00363 0.83151 D15 3.10387 0.00036 0.00245 -0.00090 0.00151 3.10539 D16 -0.03431 0.00022 -0.00117 -0.00240 -0.00359 -0.03790 D17 0.02624 -0.00037 -0.00499 0.00190 -0.00309 0.02315 D18 -3.11194 -0.00051 -0.00862 0.00040 -0.00820 -3.12014 D19 -3.09234 -0.00029 -0.00238 0.00085 -0.00158 -3.09391 D20 0.06388 -0.00038 -0.00342 0.00065 -0.00281 0.06107 D21 -0.01313 0.00037 0.00464 -0.00188 0.00278 -0.01035 D22 -3.14010 0.00028 0.00361 -0.00208 0.00154 -3.13855 D23 -0.02076 0.00015 0.00195 -0.00060 0.00134 -0.01942 D24 3.13608 0.00006 0.00067 -0.00049 0.00017 3.13625 D25 3.11747 0.00028 0.00550 0.00088 0.00638 3.12385 D26 -0.00887 0.00019 0.00421 0.00099 0.00521 -0.00367 D27 2.90387 0.00018 0.00850 0.00209 0.01059 2.91446 D28 -1.27340 0.00013 0.00761 0.00198 0.00959 -1.26381 D29 0.80183 0.00009 0.00770 0.00156 0.00926 0.81109 D30 -0.23421 0.00003 0.00478 0.00054 0.00533 -0.22888 D31 1.87170 -0.00002 0.00389 0.00044 0.00433 1.87604 D32 -2.33625 -0.00005 0.00398 0.00001 0.00400 -2.33225 D33 0.00175 0.00008 0.00157 -0.00078 0.00080 0.00255 D34 -3.13332 -0.00004 -0.00025 -0.00029 -0.00053 -3.13385 D35 3.12796 0.00017 0.00287 -0.00088 0.00199 3.12995 D36 -0.00711 0.00005 0.00105 -0.00039 0.00066 -0.00645 D37 0.01220 -0.00009 -0.00205 0.00084 -0.00120 0.01100 D38 -3.13993 -0.00011 -0.00213 0.00134 -0.00079 -3.14072 D39 -3.13593 0.00003 -0.00023 0.00035 0.00013 -3.13580 D40 -0.00488 0.00002 -0.00031 0.00085 0.00054 -0.00434 D41 -0.00657 -0.00013 -0.00102 0.00047 -0.00056 -0.00713 D42 3.12022 -0.00004 0.00002 0.00069 0.00069 3.12092 D43 -3.13769 -0.00012 -0.00094 -0.00003 -0.00097 -3.13866 D44 -0.01089 -0.00002 0.00010 0.00019 0.00028 -0.01061 Item Value Threshold Converged? Maximum Force 0.000885 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.145918 0.001800 NO RMS Displacement 0.027938 0.001200 NO Predicted change in Energy=-4.745165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265138 -0.487625 0.212187 2 7 0 0.122452 0.382744 1.205522 3 6 0 1.197446 0.133446 2.115173 4 6 0 2.529717 0.183137 1.680959 5 6 0 3.528330 -0.027303 2.634253 6 6 0 3.229819 -0.255379 3.972068 7 6 0 1.904508 -0.280882 4.389274 8 6 0 0.893692 -0.090291 3.456675 9 1 0 -0.145796 -0.126458 3.763144 10 1 0 1.656756 -0.456720 5.428956 11 1 0 4.030331 -0.407695 4.686117 12 1 0 4.564623 0.002311 2.316418 13 6 0 2.885758 0.449948 0.244577 14 1 0 3.947967 0.676022 0.145545 15 1 0 2.652721 -0.417313 -0.377487 16 1 0 2.316365 1.293162 -0.154012 17 8 0 0.374807 -1.478137 -0.084291 18 6 0 -1.532297 -0.098564 -0.527310 19 1 0 -1.264508 0.213873 -1.538640 20 1 0 -2.168634 -0.979234 -0.611759 21 1 0 -2.090291 0.708393 -0.049481 22 1 0 -0.561539 1.062565 1.500965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376402 0.000000 3 C 2.479161 1.430115 0.000000 4 C 3.227759 2.461871 1.402126 0.000000 5 C 4.524235 3.716103 2.393388 1.396525 0.000000 6 C 5.138616 4.209122 2.780249 2.435491 1.389560 7 C 4.711493 3.708423 2.417259 2.818008 2.404412 8 C 3.468064 2.426163 1.393539 2.429919 2.760736 9 H 3.571272 2.621579 2.141882 3.404367 3.844923 10 H 5.559615 4.571235 3.397120 3.901149 3.390805 11 H 6.202701 5.292529 3.863655 3.410557 2.146357 12 H 5.290976 4.594748 3.375734 2.139474 1.084342 13 C 3.287589 2.926396 2.539626 1.503711 2.520162 14 H 4.371358 3.980468 3.426250 2.147525 2.620005 15 H 2.977677 3.090028 2.938455 2.147760 3.160598 16 H 3.157446 2.736869 2.783186 2.155178 3.314650 17 O 1.215953 2.278196 2.848083 3.243389 4.409093 18 C 1.517866 2.443882 3.806316 4.632037 5.967454 19 H 2.134534 3.079383 4.406590 4.976235 6.359442 20 H 2.131634 3.225921 4.472663 5.355573 6.625569 21 H 2.197752 2.564626 3.978128 4.961329 6.269974 22 H 2.037619 1.008606 2.081956 3.218952 4.381687 6 7 8 9 10 6 C 0.000000 7 C 1.389662 0.000000 8 C 2.397993 1.388458 0.000000 9 H 3.384531 2.149334 1.084328 0.000000 10 H 2.153507 1.083162 2.146259 2.476529 0.000000 11 H 1.083460 2.150191 3.383900 4.286142 2.487584 12 H 2.142260 3.384248 3.845061 4.929264 4.284191 13 C 3.809206 4.321513 3.818083 4.680051 5.404654 14 H 4.003188 4.806310 4.569399 5.521765 5.869172 15 H 4.390660 4.827054 4.231067 5.006109 5.891374 16 H 4.500767 4.825835 4.120073 4.839594 5.887844 17 O 5.108843 4.877108 3.838463 4.111060 5.751746 18 C 6.553377 6.001472 4.664508 4.509009 6.765755 19 H 7.126505 6.740001 5.450094 5.429204 7.584911 20 H 7.118900 6.487566 5.169160 4.894780 7.169161 21 H 6.738344 6.053068 4.672813 4.360521 6.738778 22 H 4.713568 4.028470 2.696586 2.589223 4.760061 11 12 13 14 15 11 H 0.000000 12 H 2.463543 0.000000 13 C 4.666141 2.703977 0.000000 14 H 4.668835 2.355173 1.090506 0.000000 15 H 5.247665 3.329952 1.092434 1.773868 0.000000 16 H 5.409015 3.581059 1.092745 1.769949 1.757499 17 O 6.104547 5.050711 3.182851 4.178600 2.529862 18 C 7.630087 6.728254 4.518395 5.575483 4.199812 19 H 8.195687 6.991781 4.523307 5.497268 4.134169 20 H 8.174431 7.407726 5.321913 6.381707 4.859640 21 H 7.818795 7.098163 4.991426 6.041493 4.885792 22 H 5.778593 5.297796 3.719901 4.724639 4.006256 16 17 18 19 20 16 H 0.000000 17 O 3.384466 0.000000 18 C 4.109557 2.395107 0.000000 19 H 3.988072 2.768643 1.091841 0.000000 20 H 5.048617 2.645037 1.089788 1.760698 0.000000 21 H 4.446516 3.295274 1.091264 1.773150 1.780556 22 H 3.327830 3.137666 2.530709 3.233209 3.348925 21 22 21 H 0.000000 22 H 2.205992 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2486370 0.7550506 0.6270470 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.8460642275 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000061 -0.000784 0.002624 Rot= 1.000000 0.000884 -0.000092 0.000443 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726575527 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001011887 0.000791735 -0.000858118 2 7 -0.001651492 -0.001876352 0.001394497 3 6 0.000667415 0.002608607 0.000003956 4 6 -0.000018826 -0.001421352 -0.000307400 5 6 0.000003569 0.000042786 -0.000020982 6 6 -0.000018314 0.000013161 0.000012195 7 6 0.000023725 -0.000005470 -0.000003706 8 6 -0.000040085 -0.000067919 -0.000036100 9 1 0.000005524 -0.000001032 0.000010396 10 1 0.000001475 -0.000000456 0.000004969 11 1 -0.000003309 -0.000009725 0.000002150 12 1 -0.000001498 0.000003079 0.000000358 13 6 -0.000028964 -0.000040245 -0.000045132 14 1 0.000018434 -0.000041284 -0.000006088 15 1 -0.000021878 0.000005110 0.000009583 16 1 0.000022298 0.000036980 0.000029601 17 8 0.000042620 -0.000051099 -0.000138196 18 6 -0.000062102 -0.000031071 0.000121797 19 1 0.000004950 -0.000037193 -0.000025329 20 1 0.000004496 0.000011785 -0.000030641 21 1 0.000001304 0.000025618 -0.000078260 22 1 0.000038773 0.000044336 -0.000039550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608607 RMS 0.000550821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001553018 RMS 0.000230306 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 9 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.15D-06 DEPred=-4.75D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.8643D+00 6.0713D-01 Trust test= 1.30D+00 RLast= 2.02D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00018 0.00184 0.00584 0.01601 0.01887 Eigenvalues --- 0.02075 0.02176 0.02199 0.02217 0.02236 Eigenvalues --- 0.02348 0.02409 0.03107 0.04502 0.06686 Eigenvalues --- 0.06868 0.07201 0.07504 0.14271 0.15013 Eigenvalues --- 0.15571 0.15664 0.15880 0.16007 0.16046 Eigenvalues --- 0.16142 0.16381 0.16510 0.16693 0.17864 Eigenvalues --- 0.21893 0.22033 0.23990 0.24459 0.26516 Eigenvalues --- 0.26675 0.27969 0.31654 0.32722 0.33384 Eigenvalues --- 0.34411 0.34651 0.34795 0.34920 0.35077 Eigenvalues --- 0.35523 0.35612 0.35648 0.36313 0.36854 Eigenvalues --- 0.41784 0.43561 0.46599 0.47057 0.47213 Eigenvalues --- 0.47952 0.49395 0.52938 0.957211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.53055094D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.66126 1.66126 Iteration 1 RMS(Cart)= 0.04600758 RMS(Int)= 0.00283481 Iteration 2 RMS(Cart)= 0.00294418 RMS(Int)= 0.00000781 Iteration 3 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60102 -0.00000 0.00085 -0.00178 -0.00093 2.60009 R2 2.29782 0.00010 0.00048 -0.00015 0.00033 2.29814 R3 2.86835 0.00004 0.00042 -0.00018 0.00025 2.86860 R4 2.70253 0.00004 -0.00103 0.00156 0.00053 2.70306 R5 1.90599 -0.00001 0.00047 -0.00055 -0.00008 1.90591 R6 2.64963 0.00001 0.00043 -0.00017 0.00026 2.64989 R7 2.63341 -0.00001 0.00150 -0.00167 -0.00017 2.63323 R8 2.63905 -0.00002 0.00072 -0.00089 -0.00017 2.63888 R9 2.84160 0.00000 -0.00067 0.00078 0.00011 2.84171 R10 2.62589 0.00002 -0.00059 0.00081 0.00022 2.62611 R11 2.04911 -0.00000 0.00001 -0.00004 -0.00003 2.04908 R12 2.62608 -0.00000 0.00027 -0.00055 -0.00027 2.62581 R13 2.04744 0.00000 -0.00002 0.00002 0.00000 2.04745 R14 2.62380 0.00001 -0.00077 0.00099 0.00022 2.62403 R15 2.04688 0.00000 0.00010 -0.00009 0.00001 2.04689 R16 2.04908 -0.00000 -0.00007 0.00002 -0.00005 2.04903 R17 2.06076 0.00001 0.00003 -0.00008 -0.00005 2.06071 R18 2.06440 -0.00000 -0.00033 0.00013 -0.00020 2.06420 R19 2.06499 0.00001 0.00043 -0.00017 0.00026 2.06525 R20 2.06328 0.00001 -0.00112 -0.00012 -0.00125 2.06203 R21 2.05940 -0.00001 0.00169 -0.00015 0.00155 2.06095 R22 2.06219 -0.00002 0.00002 -0.00041 -0.00039 2.06179 A1 2.14465 0.00005 0.00241 -0.00160 0.00082 2.14547 A2 2.00932 0.00008 0.00063 0.00120 0.00184 2.01116 A3 2.12866 -0.00013 -0.00262 0.00020 -0.00241 2.12625 A4 2.16577 0.00009 0.00595 -0.00430 0.00165 2.16741 A5 2.03381 0.00025 -0.00435 0.00533 0.00098 2.03480 A6 2.02744 -0.00007 0.00290 -0.00188 0.00101 2.02845 A7 2.10723 0.00000 0.00388 -0.00334 0.00054 2.10778 A8 2.06742 -0.00001 -0.00317 0.00261 -0.00055 2.06687 A9 2.10705 0.00004 -0.00110 0.00117 0.00007 2.10712 A10 2.05185 -0.00001 -0.00057 0.00042 -0.00014 2.05171 A11 2.12596 -0.00001 0.00315 -0.00309 0.00007 2.12604 A12 2.10538 0.00002 -0.00259 0.00265 0.00007 2.10544 A13 2.12741 -0.00001 0.00112 -0.00104 0.00008 2.12750 A14 2.07052 0.00001 -0.00123 0.00127 0.00004 2.07057 A15 2.08516 0.00001 0.00008 -0.00020 -0.00012 2.08504 A16 2.09085 0.00001 -0.00033 0.00038 0.00006 2.09091 A17 2.09307 -0.00000 0.00059 -0.00081 -0.00022 2.09286 A18 2.09924 -0.00001 -0.00027 0.00044 0.00016 2.09941 A19 2.08303 0.00000 -0.00046 0.00038 -0.00008 2.08295 A20 2.10515 -0.00000 -0.00009 0.00034 0.00025 2.10541 A21 2.09495 0.00000 0.00055 -0.00072 -0.00017 2.09478 A22 2.10592 -0.00003 0.00125 -0.00120 0.00005 2.10597 A23 2.07876 0.00003 -0.00156 0.00160 0.00004 2.07880 A24 2.09843 0.00000 0.00029 -0.00037 -0.00008 2.09835 A25 1.93281 0.00000 -0.00087 0.00081 -0.00006 1.93276 A26 1.93110 -0.00001 0.00149 -0.00164 -0.00015 1.93095 A27 1.94118 -0.00002 -0.00042 -0.00001 -0.00043 1.94075 A28 1.89721 -0.00000 0.00099 -0.00075 0.00023 1.89745 A29 1.89067 0.00001 -0.00107 0.00090 -0.00017 1.89050 A30 1.86893 0.00003 -0.00011 0.00072 0.00061 1.86954 A31 1.89638 -0.00005 -0.00034 -0.00150 -0.00185 1.89454 A32 1.89450 0.00002 -0.00048 -0.00001 -0.00049 1.89401 A33 1.98568 0.00009 0.00177 0.00138 0.00315 1.98883 A34 1.87830 -0.00003 -0.00206 -0.00085 -0.00291 1.87539 A35 1.89588 -0.00003 0.00377 0.00019 0.00396 1.89984 A36 1.91021 -0.00001 -0.00288 0.00065 -0.00222 1.90799 D1 -0.15848 0.00038 0.01245 -0.01295 -0.00049 -0.15897 D2 -2.93176 -0.00045 -0.00239 -0.01000 -0.01241 -2.94416 D3 3.01834 0.00040 -0.00283 -0.00670 -0.00951 3.00884 D4 0.24506 -0.00043 -0.01767 -0.00375 -0.02142 0.22364 D5 1.90656 0.00003 0.14602 0.00234 0.14836 2.05492 D6 -2.33880 -0.00002 0.14313 0.00050 0.14363 -2.19517 D7 -0.20763 0.00004 0.14027 0.00226 0.14254 -0.06509 D8 -1.20016 0.00005 0.13081 0.00857 0.13938 -1.06078 D9 0.83766 -0.00001 0.12792 0.00673 0.13466 0.97232 D10 2.96884 0.00006 0.12507 0.00849 0.13356 3.10239 D11 1.25664 -0.00155 -0.00000 0.00000 -0.00000 1.25664 D12 -1.94299 -0.00101 -0.00742 0.00860 0.00119 -1.94180 D13 -2.25205 -0.00066 0.01345 -0.00156 0.01187 -2.24018 D14 0.83151 -0.00012 0.00603 0.00704 0.01306 0.84457 D15 3.10539 0.00030 -0.00252 0.00186 -0.00064 3.10474 D16 -0.03790 0.00030 0.00597 -0.00609 -0.00012 -0.03803 D17 0.02315 -0.00026 0.00514 -0.00698 -0.00184 0.02131 D18 -3.12014 -0.00025 0.01362 -0.01493 -0.00132 -3.12146 D19 -3.09391 -0.00028 0.00262 -0.00222 0.00040 -3.09351 D20 0.06107 -0.00032 0.00467 -0.00486 -0.00019 0.06088 D21 -0.01035 0.00026 -0.00461 0.00622 0.00161 -0.00874 D22 -3.13855 0.00022 -0.00256 0.00358 0.00102 -3.13753 D23 -0.01942 0.00010 -0.00223 0.00326 0.00103 -0.01838 D24 3.13625 0.00006 -0.00028 0.00062 0.00035 3.13660 D25 3.12385 0.00010 -0.01060 0.01112 0.00052 3.12437 D26 -0.00367 0.00006 -0.00865 0.00848 -0.00017 -0.00384 D27 2.91446 0.00004 -0.01759 0.03859 0.02100 2.93546 D28 -1.26381 0.00003 -0.01593 0.03708 0.02115 -1.24266 D29 0.81109 0.00004 -0.01538 0.03691 0.02154 0.83262 D30 -0.22888 0.00004 -0.00885 0.03039 0.02153 -0.20735 D31 1.87604 0.00003 -0.00720 0.02889 0.02169 1.89772 D32 -2.33225 0.00004 -0.00664 0.02871 0.02207 -2.31018 D33 0.00255 0.00006 -0.00133 0.00137 0.00004 0.00258 D34 -3.13385 -0.00002 0.00088 -0.00128 -0.00040 -3.13426 D35 3.12995 0.00009 -0.00331 0.00404 0.00073 3.13068 D36 -0.00645 0.00002 -0.00109 0.00139 0.00029 -0.00616 D37 0.01100 -0.00006 0.00200 -0.00232 -0.00032 0.01068 D38 -3.14072 -0.00009 0.00132 -0.00187 -0.00056 -3.14128 D39 -3.13580 0.00002 -0.00022 0.00034 0.00012 -3.13569 D40 -0.00434 -0.00001 -0.00090 0.00078 -0.00012 -0.00445 D41 -0.00713 -0.00010 0.00093 -0.00143 -0.00049 -0.00763 D42 3.12092 -0.00006 -0.00115 0.00125 0.00011 3.12102 D43 -3.13866 -0.00007 0.00162 -0.00188 -0.00026 -3.13892 D44 -0.01061 -0.00003 -0.00047 0.00080 0.00033 -0.01027 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.259299 0.001800 NO RMS Displacement 0.046049 0.001200 NO Predicted change in Energy=-1.402282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260081 -0.482247 0.204135 2 7 0 0.123502 0.381718 1.203912 3 6 0 1.198266 0.131303 2.113971 4 6 0 2.531398 0.189432 1.683018 5 6 0 3.528610 -0.022028 2.637422 6 6 0 3.227992 -0.260319 3.973105 7 6 0 1.901976 -0.295408 4.386879 8 6 0 0.892418 -0.103630 3.452985 9 1 0 -0.147575 -0.147079 3.756693 10 1 0 1.652376 -0.479746 5.424649 11 1 0 4.027685 -0.413475 4.687895 12 1 0 4.565517 0.014315 2.322360 13 6 0 2.889585 0.466721 0.249096 14 1 0 3.955065 0.677134 0.150981 15 1 0 2.641859 -0.389668 -0.382099 16 1 0 2.333106 1.323705 -0.138589 17 8 0 0.383142 -1.468478 -0.100127 18 6 0 -1.534753 -0.101032 -0.526754 19 1 0 -1.293385 0.076658 -1.575965 20 1 0 -2.222392 -0.946651 -0.487995 21 1 0 -2.028512 0.784493 -0.123707 22 1 0 -0.558712 1.064282 1.496988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375909 0.000000 3 C 2.480059 1.430396 0.000000 4 C 3.229645 2.462616 1.402263 0.000000 5 C 4.526242 3.716547 2.393328 1.396436 0.000000 6 C 5.140140 4.209335 2.780205 2.435574 1.389678 7 C 4.712191 3.708470 2.417313 2.818174 2.404428 8 C 3.467943 2.425928 1.393447 2.430005 2.760672 9 H 3.570107 2.621031 2.141803 3.404448 3.844833 10 H 5.559789 4.571017 3.397085 3.901318 3.390928 11 H 6.204334 5.292741 3.863610 3.410521 2.146333 12 H 5.293377 4.595368 3.375721 2.139407 1.084325 13 C 3.289826 2.927475 2.539848 1.503769 2.520184 14 H 4.372007 3.984571 3.428003 2.147515 2.617839 15 H 2.962009 3.074506 2.930143 2.147619 3.168436 16 H 3.178607 2.751726 2.789931 2.155029 3.308544 17 O 1.216126 2.278410 2.850606 3.247041 4.413656 18 C 1.517997 2.445008 3.807467 4.636923 5.971256 19 H 2.132803 3.135019 4.452745 5.026197 6.404218 20 H 2.131989 3.182818 4.430926 5.348131 6.610384 21 H 2.199877 2.560462 3.980698 4.940763 6.257469 22 H 2.037744 1.008565 2.082807 3.216947 4.380281 6 7 8 9 10 6 C 0.000000 7 C 1.389517 0.000000 8 C 2.397912 1.388576 0.000000 9 H 3.384392 2.149371 1.084302 0.000000 10 H 2.153530 1.083166 2.146266 2.476401 0.000000 11 H 1.083462 2.150160 3.383918 4.286128 2.487829 12 H 2.142278 3.384171 3.844981 4.929157 4.284236 13 C 3.809377 4.321742 3.818230 4.680206 5.404890 14 H 4.002011 4.806646 4.570846 5.523780 5.869610 15 H 4.396372 4.826951 4.224953 4.996938 5.891138 16 H 4.496219 4.825688 4.124594 4.846670 5.887737 17 O 5.113124 4.880181 3.840153 4.111303 5.754275 18 C 6.554224 5.999390 4.661491 4.502700 6.761687 19 H 7.165793 6.775269 5.486400 5.458955 7.615490 20 H 7.076662 6.418639 5.093530 4.791822 7.084573 21 H 6.745838 6.079499 4.702480 4.411718 6.777277 22 H 4.714324 4.031775 2.701059 2.596670 4.764394 11 12 13 14 15 11 H 0.000000 12 H 2.463335 0.000000 13 C 4.666149 2.704042 0.000000 14 H 4.666721 2.350930 1.090481 0.000000 15 H 5.256036 3.343316 1.092326 1.773908 0.000000 16 H 5.402253 3.571335 1.092882 1.769931 1.757917 17 O 6.109081 5.055628 3.185782 4.174367 2.518956 18 C 7.630918 6.733800 4.527589 5.585962 4.189073 19 H 8.233466 7.037582 4.580419 5.557800 4.138711 20 H 8.132501 7.409268 5.354739 6.419186 4.897181 21 H 7.827142 7.075142 4.942433 5.990841 4.822633 22 H 5.779332 5.295412 3.715517 4.726077 3.986050 16 17 18 19 20 16 H 0.000000 17 O 3.405895 0.000000 18 C 4.140155 2.393793 0.000000 19 H 4.095438 2.715932 1.091181 0.000000 20 H 5.101878 2.685433 1.090606 1.758947 0.000000 21 H 4.394847 3.300380 1.091055 1.774964 1.779651 22 H 3.332420 3.138907 2.531037 3.310315 3.279000 21 22 21 H 0.000000 22 H 2.205730 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2470422 0.7546940 0.6265090 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.7452438383 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.003899 0.007320 -0.004336 Rot= 0.999997 -0.002059 0.000420 -0.001342 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726591163 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000935393 0.000658691 -0.000977816 2 7 -0.001460113 -0.001735188 0.001195854 3 6 0.000596435 0.002409299 0.000020850 4 6 -0.000070845 -0.001365634 -0.000317038 5 6 0.000002713 -0.000025726 0.000042043 6 6 0.000046952 0.000033039 -0.000036702 7 6 -0.000057477 -0.000021377 -0.000019266 8 6 0.000001729 0.000004330 0.000012458 9 1 -0.000003771 0.000003661 -0.000007714 10 1 0.000021221 -0.000003026 0.000005496 11 1 -0.000011482 -0.000005899 0.000014663 12 1 -0.000001086 -0.000002580 -0.000009294 13 6 -0.000100456 0.000001208 0.000002510 14 1 0.000002334 -0.000008336 -0.000001407 15 1 0.000006503 0.000007101 -0.000016201 16 1 0.000017691 0.000003025 -0.000016194 17 8 0.000065309 0.000030157 0.000068423 18 6 0.000027468 -0.000043476 -0.000060630 19 1 -0.000008731 0.000026710 -0.000002153 20 1 -0.000022674 0.000015675 0.000042230 21 1 0.000018516 0.000013784 0.000051768 22 1 -0.000005630 0.000004560 0.000008122 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409299 RMS 0.000507752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001470546 RMS 0.000219349 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 9 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.56D-05 DEPred=-1.40D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 1.8643D+00 1.0488D+00 Trust test= 1.12D+00 RLast= 3.50D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00016 0.00185 0.00581 0.01598 0.01882 Eigenvalues --- 0.02075 0.02176 0.02199 0.02215 0.02236 Eigenvalues --- 0.02358 0.02403 0.03083 0.04581 0.06706 Eigenvalues --- 0.06859 0.07204 0.07539 0.14343 0.14963 Eigenvalues --- 0.15615 0.15711 0.15877 0.15997 0.16045 Eigenvalues --- 0.16140 0.16360 0.16515 0.16731 0.17947 Eigenvalues --- 0.21763 0.21994 0.24002 0.24441 0.26365 Eigenvalues --- 0.26586 0.28091 0.31718 0.32748 0.33390 Eigenvalues --- 0.34410 0.34655 0.34807 0.34960 0.35040 Eigenvalues --- 0.35523 0.35606 0.35640 0.36307 0.36687 Eigenvalues --- 0.41688 0.43501 0.46599 0.47040 0.47220 Eigenvalues --- 0.47902 0.49432 0.52272 0.957051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.46134865D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15834 -0.23552 0.07718 Iteration 1 RMS(Cart)= 0.00955893 RMS(Int)= 0.00012089 Iteration 2 RMS(Cart)= 0.00012552 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60009 -0.00008 -0.00011 -0.00011 -0.00022 2.59987 R2 2.29814 -0.00001 0.00007 -0.00009 -0.00001 2.29813 R3 2.86860 -0.00002 0.00006 -0.00006 -0.00001 2.86859 R4 2.70306 -0.00005 0.00004 -0.00000 0.00003 2.70309 R5 1.90591 0.00001 0.00001 -0.00004 -0.00003 1.90588 R6 2.64989 -0.00010 0.00006 -0.00021 -0.00015 2.64975 R7 2.63323 -0.00002 0.00004 -0.00012 -0.00008 2.63315 R8 2.63888 0.00001 0.00001 -0.00001 -0.00000 2.63888 R9 2.84171 0.00001 -0.00001 0.00007 0.00006 2.84177 R10 2.62611 -0.00001 0.00001 -0.00004 -0.00003 2.62608 R11 2.04908 0.00000 -0.00000 0.00001 0.00001 2.04908 R12 2.62581 0.00005 -0.00003 0.00011 0.00007 2.62588 R13 2.04745 0.00000 -0.00000 0.00001 0.00001 2.04745 R14 2.62403 -0.00001 -0.00000 0.00001 0.00001 2.62404 R15 2.04689 0.00000 0.00001 -0.00001 -0.00000 2.04688 R16 2.04903 0.00000 -0.00001 0.00001 -0.00000 2.04903 R17 2.06071 0.00000 -0.00001 0.00002 0.00001 2.06072 R18 2.06420 0.00000 -0.00005 -0.00000 -0.00005 2.06415 R19 2.06525 -0.00000 0.00006 -0.00005 0.00001 2.06526 R20 2.06203 0.00001 -0.00025 -0.00004 -0.00029 2.06174 R21 2.06095 0.00000 0.00032 0.00000 0.00033 2.06127 R22 2.06179 0.00002 -0.00006 0.00006 -0.00000 2.06179 A1 2.14547 -0.00008 0.00024 -0.00048 -0.00024 2.14523 A2 2.01116 -0.00007 0.00032 -0.00031 0.00001 2.01117 A3 2.12625 0.00015 -0.00050 0.00079 0.00028 2.12653 A4 2.16741 -0.00000 0.00054 -0.00094 -0.00041 2.16701 A5 2.03480 0.00027 -0.00005 0.00028 0.00022 2.03502 A6 2.02845 -0.00004 0.00030 -0.00019 0.00010 2.02855 A7 2.10778 -0.00013 0.00027 -0.00066 -0.00039 2.10738 A8 2.06687 0.00008 -0.00023 0.00048 0.00025 2.06711 A9 2.10712 0.00007 -0.00004 0.00023 0.00019 2.10731 A10 2.05171 -0.00001 -0.00005 0.00006 0.00001 2.05171 A11 2.12604 -0.00008 0.00016 -0.00047 -0.00031 2.12572 A12 2.10544 0.00009 -0.00011 0.00041 0.00030 2.10575 A13 2.12750 -0.00002 0.00007 -0.00018 -0.00011 2.12739 A14 2.07057 0.00000 -0.00005 0.00007 0.00002 2.07059 A15 2.08504 0.00002 -0.00002 0.00010 0.00009 2.08513 A16 2.09091 0.00000 -0.00001 0.00006 0.00005 2.09096 A17 2.09286 0.00002 -0.00001 0.00012 0.00012 2.09298 A18 2.09941 -0.00002 0.00001 -0.00018 -0.00017 2.09924 A19 2.08295 -0.00000 -0.00003 0.00008 0.00004 2.08299 A20 2.10541 -0.00002 0.00004 -0.00023 -0.00019 2.10521 A21 2.09478 0.00002 -0.00000 0.00015 0.00015 2.09493 A22 2.10597 -0.00005 0.00007 -0.00025 -0.00018 2.10579 A23 2.07880 0.00001 -0.00007 0.00014 0.00008 2.07887 A24 2.09835 0.00003 0.00000 0.00010 0.00010 2.09845 A25 1.93276 -0.00001 -0.00005 -0.00014 -0.00019 1.93256 A26 1.93095 0.00002 0.00004 0.00013 0.00017 1.93112 A27 1.94075 0.00003 -0.00009 0.00021 0.00013 1.94088 A28 1.89745 -0.00001 0.00008 -0.00020 -0.00012 1.89733 A29 1.89050 -0.00001 -0.00008 -0.00000 -0.00008 1.89042 A30 1.86954 -0.00002 0.00009 -0.00000 0.00009 1.86963 A31 1.89454 0.00005 -0.00031 0.00060 0.00029 1.89483 A32 1.89401 0.00001 -0.00010 0.00008 -0.00002 1.89399 A33 1.98883 -0.00009 0.00058 -0.00089 -0.00031 1.98853 A34 1.87539 0.00002 -0.00056 0.00051 -0.00004 1.87535 A35 1.89984 0.00001 0.00080 0.00008 0.00088 1.90072 A36 1.90799 0.00000 -0.00049 -0.00030 -0.00079 1.90720 D1 -0.15897 0.00037 0.00050 -0.00224 -0.00174 -0.16070 D2 -2.94416 -0.00038 -0.00208 0.00058 -0.00150 -2.94566 D3 3.00884 0.00036 -0.00164 -0.00231 -0.00395 3.00489 D4 0.22364 -0.00040 -0.00421 0.00051 -0.00371 0.21993 D5 2.05492 -0.00001 0.03028 -0.00018 0.03010 2.08502 D6 -2.19517 0.00005 0.02939 0.00080 0.03019 -2.16498 D7 -0.06509 -0.00000 0.02909 -0.00013 0.02896 -0.03613 D8 -1.06078 -0.00002 0.02815 -0.00023 0.02792 -1.03286 D9 0.97232 0.00004 0.02726 0.00075 0.02802 1.00034 D10 3.10239 -0.00001 0.02696 -0.00017 0.02679 3.12918 D11 1.25664 -0.00147 -0.00000 0.00000 -0.00000 1.25664 D12 -1.94180 -0.00097 -0.00016 0.00101 0.00086 -1.94094 D13 -2.24018 -0.00066 0.00250 -0.00272 -0.00022 -2.24039 D14 0.84457 -0.00016 0.00235 -0.00171 0.00064 0.84521 D15 3.10474 0.00029 -0.00022 0.00126 0.00104 3.10579 D16 -0.03803 0.00030 0.00026 0.00091 0.00117 -0.03686 D17 0.02131 -0.00022 -0.00005 0.00022 0.00016 0.02147 D18 -3.12146 -0.00021 0.00042 -0.00013 0.00029 -3.12117 D19 -3.09351 -0.00027 0.00019 -0.00123 -0.00105 -3.09456 D20 0.06088 -0.00030 0.00019 -0.00099 -0.00080 0.06008 D21 -0.00874 0.00023 0.00004 -0.00025 -0.00021 -0.00895 D22 -3.13753 0.00020 0.00004 -0.00001 0.00004 -3.13750 D23 -0.01838 0.00008 0.00006 -0.00025 -0.00019 -0.01858 D24 3.13660 0.00005 0.00004 -0.00023 -0.00019 3.13641 D25 3.12437 0.00007 -0.00041 0.00009 -0.00032 3.12406 D26 -0.00384 0.00004 -0.00043 0.00012 -0.00031 -0.00414 D27 2.93546 0.00000 0.00251 -0.00015 0.00236 2.93782 D28 -1.24266 -0.00001 0.00261 -0.00041 0.00220 -1.24046 D29 0.83262 0.00001 0.00270 -0.00019 0.00251 0.83513 D30 -0.20735 0.00001 0.00300 -0.00051 0.00249 -0.20486 D31 1.89772 0.00000 0.00310 -0.00077 0.00233 1.90005 D32 -2.31018 0.00002 0.00319 -0.00055 0.00263 -2.30755 D33 0.00258 0.00006 -0.00006 0.00033 0.00027 0.00285 D34 -3.13426 -0.00002 -0.00002 -0.00010 -0.00012 -3.13438 D35 3.13068 0.00009 -0.00004 0.00030 0.00026 3.13095 D36 -0.00616 0.00002 -0.00000 -0.00013 -0.00013 -0.00629 D37 0.01068 -0.00005 0.00004 -0.00035 -0.00031 0.01037 D38 -3.14128 -0.00008 -0.00003 -0.00011 -0.00014 -3.14141 D39 -3.13569 0.00002 0.00001 0.00008 0.00009 -3.13560 D40 -0.00445 -0.00001 -0.00006 0.00032 0.00026 -0.00419 D41 -0.00763 -0.00009 -0.00003 0.00031 0.00028 -0.00735 D42 3.12102 -0.00006 -0.00004 0.00007 0.00003 3.12105 D43 -3.13892 -0.00006 0.00003 0.00008 0.00011 -3.13881 D44 -0.01027 -0.00003 0.00003 -0.00017 -0.00014 -0.01041 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.055146 0.001800 NO RMS Displacement 0.009559 0.001200 NO Predicted change in Energy=-7.349979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257763 -0.480694 0.202294 2 7 0 0.124356 0.382936 1.202762 3 6 0 1.198398 0.132095 2.113583 4 6 0 2.531645 0.190904 1.683330 5 6 0 3.528445 -0.022210 2.637795 6 6 0 3.227114 -0.262520 3.972938 7 6 0 1.900857 -0.298339 4.386009 8 6 0 0.891717 -0.104885 3.452002 9 1 0 -0.148444 -0.148830 3.755064 10 1 0 1.650954 -0.484392 5.423398 11 1 0 4.026332 -0.417066 4.687966 12 1 0 4.565493 0.014452 2.323225 13 6 0 2.890016 0.470806 0.249930 14 1 0 3.955969 0.679017 0.152184 15 1 0 2.640373 -0.383461 -0.383335 16 1 0 2.335524 1.330052 -0.135615 17 8 0 0.387330 -1.465469 -0.102694 18 6 0 -1.534739 -0.102607 -0.526189 19 1 0 -1.301308 0.047476 -1.581332 20 1 0 -2.231422 -0.939386 -0.461133 21 1 0 -2.015369 0.797122 -0.139048 22 1 0 -0.558389 1.064998 1.495720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375794 0.000000 3 C 2.479706 1.430414 0.000000 4 C 3.228825 2.462288 1.402186 0.000000 5 C 4.525180 3.716354 2.393267 1.396435 0.000000 6 C 5.139040 4.209228 2.780038 2.435482 1.389660 7 C 4.711302 3.708524 2.417155 2.818106 2.404483 8 C 3.467440 2.426086 1.393405 2.430032 2.760816 9 H 3.569911 2.621344 2.141813 3.404464 3.844975 10 H 5.559060 4.571272 3.397019 3.901250 3.390895 11 H 6.203126 5.292643 3.863449 3.410506 2.146392 12 H 5.292195 4.595097 3.375666 2.139425 1.084328 13 C 3.288789 2.926514 2.539587 1.503799 2.520428 14 H 4.370696 3.984048 3.427887 2.147408 2.617778 15 H 2.958312 3.071386 2.929111 2.147749 3.169606 16 H 3.180900 2.752734 2.790528 2.155152 3.308093 17 O 1.216119 2.278151 2.849899 3.245234 4.411336 18 C 1.517994 2.444918 3.807036 4.637199 5.971022 19 H 2.132901 3.145827 4.461848 5.036876 6.413455 20 H 2.132102 3.172818 4.420509 5.344444 6.604592 21 H 2.199660 2.559380 3.980566 4.935980 6.254282 22 H 2.037766 1.008550 2.082874 3.216761 4.380476 6 7 8 9 10 6 C 0.000000 7 C 1.389556 0.000000 8 C 2.397979 1.388581 0.000000 9 H 3.384491 2.149437 1.084302 0.000000 10 H 2.153449 1.083164 2.146362 2.476645 0.000000 11 H 1.083466 2.150097 3.383915 4.286141 2.487532 12 H 2.142318 3.384258 3.845129 4.929303 4.284211 13 C 3.809487 4.321709 3.818100 4.679974 5.404855 14 H 4.001985 4.806660 4.570880 5.523792 5.869610 15 H 4.397273 4.827087 4.224360 4.995889 5.891289 16 H 4.495712 4.825523 4.124878 4.847120 5.887569 17 O 5.110992 4.878669 3.839460 4.111312 5.752995 18 C 6.553088 5.997610 4.659796 4.500343 6.759586 19 H 7.173048 6.781047 5.492451 5.463035 7.620038 20 H 7.065037 6.401676 5.075728 4.768658 7.064529 21 H 6.746473 6.083831 4.707484 4.420899 6.784174 22 H 4.714758 4.032412 2.701569 2.597320 4.765340 11 12 13 14 15 11 H 0.000000 12 H 2.463514 0.000000 13 C 4.666443 2.704447 0.000000 14 H 4.666869 2.350869 1.090487 0.000000 15 H 5.257386 3.345129 1.092300 1.773818 0.000000 16 H 5.401683 3.570638 1.092890 1.769891 1.757960 17 O 6.106710 5.052949 3.183856 4.171207 2.515095 18 C 7.629667 6.733922 4.528755 5.587397 4.186986 19 H 8.240366 7.047412 4.593465 5.571614 4.142192 20 H 8.120685 7.406788 5.359419 6.424888 4.904028 21 H 7.827929 7.069873 4.931590 5.979602 4.809302 22 H 5.779846 5.295525 3.714371 4.725833 3.982582 16 17 18 19 20 16 H 0.000000 17 O 3.407562 0.000000 18 C 4.145359 2.393970 0.000000 19 H 4.118452 2.706819 1.091027 0.000000 20 H 5.110118 2.695014 1.090779 1.758935 0.000000 21 H 4.383412 3.300546 1.091053 1.775397 1.779292 22 H 3.332603 3.138881 2.530747 3.324985 3.262801 21 22 21 H 0.000000 22 H 2.206131 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2465045 0.7550372 0.6266988 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.7866427039 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.001595 0.001995 -0.001322 Rot= 1.000000 -0.000428 0.000142 -0.000269 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726592026 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000915458 0.000641706 -0.000985594 2 7 -0.001442191 -0.001672759 0.001279577 3 6 0.000572125 0.002386542 -0.000020997 4 6 -0.000061886 -0.001350888 -0.000345304 5 6 0.000009938 0.000002668 0.000018216 6 6 0.000014608 -0.000009668 -0.000014447 7 6 -0.000022170 0.000017033 -0.000010044 8 6 0.000010097 -0.000012932 0.000024074 9 1 -0.000002340 0.000000036 -0.000004736 10 1 0.000004186 -0.000001806 0.000002592 11 1 -0.000004502 0.000000494 0.000003740 12 1 -0.000002533 0.000001196 -0.000003792 13 6 -0.000006707 -0.000004267 0.000019083 14 1 0.000003552 0.000003229 -0.000007932 15 1 0.000002827 0.000000623 -0.000003609 16 1 0.000007923 0.000000060 -0.000002507 17 8 0.000016795 -0.000017676 0.000019352 18 6 0.000019243 -0.000031266 -0.000054025 19 1 -0.000002239 0.000020513 0.000005345 20 1 -0.000016409 0.000008104 0.000029334 21 1 0.000015448 0.000009691 0.000039172 22 1 -0.000031223 0.000009366 0.000012501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002386542 RMS 0.000503342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001429863 RMS 0.000211051 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 9 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.63D-07 DEPred=-7.35D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.08D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00014 0.00184 0.00577 0.01612 0.01892 Eigenvalues --- 0.02037 0.02176 0.02198 0.02216 0.02240 Eigenvalues --- 0.02332 0.02403 0.03183 0.04513 0.06597 Eigenvalues --- 0.06805 0.07208 0.07323 0.14202 0.14854 Eigenvalues --- 0.15497 0.15647 0.15884 0.15999 0.16048 Eigenvalues --- 0.16141 0.16304 0.16502 0.16625 0.17939 Eigenvalues --- 0.21832 0.21989 0.23989 0.24564 0.25700 Eigenvalues --- 0.26607 0.28582 0.31584 0.32743 0.33396 Eigenvalues --- 0.34402 0.34655 0.34791 0.34911 0.35050 Eigenvalues --- 0.35521 0.35617 0.35639 0.36314 0.37084 Eigenvalues --- 0.42028 0.43597 0.46599 0.47146 0.47310 Eigenvalues --- 0.48027 0.49431 0.53245 0.957701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.32006190D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30463 -0.30791 0.00999 -0.00671 Iteration 1 RMS(Cart)= 0.00252551 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59987 0.00003 -0.00007 0.00016 0.00009 2.59997 R2 2.29813 0.00002 -0.00001 0.00000 -0.00000 2.29813 R3 2.86859 -0.00002 -0.00000 -0.00001 -0.00002 2.86858 R4 2.70309 -0.00001 0.00001 -0.00003 -0.00001 2.70308 R5 1.90588 0.00003 -0.00001 0.00006 0.00005 1.90593 R6 2.64975 -0.00000 -0.00005 0.00002 -0.00003 2.64972 R7 2.63315 0.00000 -0.00003 0.00006 0.00003 2.63319 R8 2.63888 0.00001 -0.00000 0.00006 0.00006 2.63894 R9 2.84177 -0.00000 0.00002 -0.00004 -0.00002 2.84174 R10 2.62608 0.00000 -0.00001 -0.00003 -0.00004 2.62604 R11 2.04908 -0.00000 0.00000 -0.00001 -0.00001 2.04908 R12 2.62588 0.00001 0.00002 0.00003 0.00005 2.62593 R13 2.04745 -0.00000 0.00000 -0.00001 -0.00000 2.04745 R14 2.62404 -0.00002 0.00001 -0.00007 -0.00006 2.62398 R15 2.04688 0.00000 -0.00000 0.00001 0.00001 2.04689 R16 2.04903 0.00000 0.00000 0.00001 0.00001 2.04904 R17 2.06072 0.00000 0.00000 0.00001 0.00002 2.06074 R18 2.06415 0.00000 -0.00001 -0.00000 -0.00001 2.06413 R19 2.06526 -0.00000 0.00000 0.00000 0.00000 2.06527 R20 2.06174 -0.00000 -0.00008 -0.00003 -0.00011 2.06163 R21 2.06127 0.00001 0.00009 0.00002 0.00011 2.06138 R22 2.06179 0.00001 -0.00000 0.00003 0.00003 2.06182 A1 2.14523 0.00002 -0.00009 0.00011 0.00003 2.14526 A2 2.01117 -0.00008 -0.00001 -0.00028 -0.00028 2.01088 A3 2.12653 0.00007 0.00011 0.00017 0.00027 2.12680 A4 2.16701 0.00010 -0.00015 0.00026 0.00010 2.16711 A5 2.03502 0.00020 0.00008 -0.00024 -0.00016 2.03486 A6 2.02855 -0.00007 0.00002 -0.00016 -0.00015 2.02840 A7 2.10738 0.00001 -0.00014 0.00014 -0.00000 2.10738 A8 2.06711 -0.00001 0.00009 -0.00014 -0.00005 2.06706 A9 2.10731 0.00003 0.00006 -0.00002 0.00005 2.10736 A10 2.05171 -0.00002 0.00001 -0.00004 -0.00003 2.05168 A11 2.12572 0.00002 -0.00011 0.00015 0.00004 2.12576 A12 2.10575 -0.00000 0.00010 -0.00011 -0.00001 2.10574 A13 2.12739 0.00000 -0.00004 0.00004 -0.00000 2.12738 A14 2.07059 -0.00000 0.00001 -0.00005 -0.00004 2.07055 A15 2.08513 0.00000 0.00003 0.00002 0.00005 2.08518 A16 2.09096 0.00001 0.00002 -0.00001 0.00001 2.09097 A17 2.09298 0.00000 0.00003 0.00004 0.00008 2.09305 A18 2.09924 -0.00001 -0.00005 -0.00004 -0.00009 2.09915 A19 2.08299 -0.00000 0.00001 -0.00001 0.00001 2.08300 A20 2.10521 -0.00000 -0.00006 -0.00002 -0.00008 2.10514 A21 2.09493 0.00000 0.00004 0.00003 0.00007 2.09501 A22 2.10579 -0.00001 -0.00006 0.00004 -0.00002 2.10576 A23 2.07887 0.00000 0.00003 -0.00006 -0.00003 2.07884 A24 2.09845 0.00001 0.00003 0.00003 0.00006 2.09851 A25 1.93256 0.00001 -0.00006 0.00009 0.00003 1.93259 A26 1.93112 0.00000 0.00005 0.00004 0.00009 1.93121 A27 1.94088 0.00001 0.00004 -0.00004 0.00000 1.94088 A28 1.89733 -0.00001 -0.00004 -0.00001 -0.00005 1.89729 A29 1.89042 -0.00001 -0.00002 -0.00005 -0.00007 1.89035 A30 1.86963 -0.00000 0.00003 -0.00004 -0.00001 1.86961 A31 1.89483 0.00003 0.00010 0.00023 0.00033 1.89516 A32 1.89399 0.00001 -0.00000 0.00008 0.00008 1.89407 A33 1.98853 -0.00007 -0.00011 -0.00041 -0.00052 1.98801 A34 1.87535 0.00002 0.00000 0.00025 0.00026 1.87560 A35 1.90072 0.00001 0.00024 0.00002 0.00026 1.90098 A36 1.90720 0.00000 -0.00022 -0.00013 -0.00035 1.90684 D1 -0.16070 0.00038 -0.00058 0.00006 -0.00052 -0.16122 D2 -2.94566 -0.00037 -0.00041 0.00059 0.00019 -2.94547 D3 3.00489 0.00037 -0.00116 -0.00013 -0.00129 3.00361 D4 0.21993 -0.00038 -0.00099 0.00040 -0.00058 0.21935 D5 2.08502 -0.00001 0.00809 -0.00007 0.00802 2.09304 D6 -2.16498 0.00003 0.00815 0.00040 0.00855 -2.15643 D7 -0.03613 -0.00000 0.00779 0.00001 0.00780 -0.02833 D8 -1.03286 -0.00002 0.00752 -0.00025 0.00727 -1.02559 D9 1.00034 0.00002 0.00758 0.00022 0.00779 1.00813 D10 3.12918 -0.00001 0.00722 -0.00017 0.00705 3.13623 D11 1.25664 -0.00143 -0.00000 0.00000 -0.00000 1.25664 D12 -1.94094 -0.00095 0.00029 -0.00039 -0.00010 -1.94105 D13 -2.24039 -0.00063 -0.00016 -0.00055 -0.00071 -2.24110 D14 0.84521 -0.00016 0.00013 -0.00094 -0.00081 0.84440 D15 3.10579 0.00026 0.00033 -0.00051 -0.00018 3.10560 D16 -0.03686 0.00028 0.00033 -0.00051 -0.00017 -0.03703 D17 0.02147 -0.00022 0.00004 -0.00011 -0.00008 0.02140 D18 -3.12117 -0.00020 0.00004 -0.00010 -0.00007 -3.12124 D19 -3.09456 -0.00025 -0.00033 0.00059 0.00026 -3.09430 D20 0.06008 -0.00028 -0.00026 0.00035 0.00009 0.06016 D21 -0.00895 0.00023 -0.00005 0.00021 0.00016 -0.00879 D22 -3.13750 0.00020 0.00002 -0.00004 -0.00002 -3.13752 D23 -0.01858 0.00009 -0.00005 0.00008 0.00003 -0.01855 D24 3.13641 0.00006 -0.00006 0.00006 0.00000 3.13641 D25 3.12406 0.00007 -0.00006 0.00007 0.00002 3.12407 D26 -0.00414 0.00004 -0.00006 0.00005 -0.00001 -0.00415 D27 2.93782 -0.00001 0.00072 -0.00001 0.00071 2.93853 D28 -1.24046 -0.00001 0.00067 0.00007 0.00073 -1.23973 D29 0.83513 -0.00001 0.00076 0.00002 0.00077 0.83590 D30 -0.20486 0.00001 0.00072 -0.00000 0.00072 -0.20414 D31 1.90005 0.00001 0.00067 0.00007 0.00074 1.90079 D32 -2.30755 0.00001 0.00076 0.00003 0.00078 -2.30676 D33 0.00285 0.00004 0.00009 -0.00015 -0.00006 0.00279 D34 -3.13438 -0.00001 -0.00004 0.00006 0.00002 -3.13436 D35 3.13095 0.00008 0.00009 -0.00013 -0.00004 3.13091 D36 -0.00629 0.00002 -0.00004 0.00008 0.00005 -0.00624 D37 0.01037 -0.00004 -0.00010 0.00024 0.00014 0.01051 D38 -3.14141 -0.00007 -0.00004 0.00009 0.00005 -3.14137 D39 -3.13560 0.00002 0.00003 0.00003 0.00006 -3.13554 D40 -0.00419 -0.00002 0.00008 -0.00012 -0.00004 -0.00423 D41 -0.00735 -0.00009 0.00008 -0.00027 -0.00019 -0.00754 D42 3.12105 -0.00006 0.00001 -0.00002 -0.00001 3.12104 D43 -3.13881 -0.00006 0.00003 -0.00012 -0.00009 -3.13890 D44 -0.01041 -0.00003 -0.00004 0.00013 0.00008 -0.01033 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.014099 0.001800 NO RMS Displacement 0.002526 0.001200 NO Predicted change in Energy=-1.167628D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257134 -0.480386 0.201255 2 7 0 0.124661 0.382851 1.202254 3 6 0 1.198528 0.131866 2.113233 4 6 0 2.531852 0.191148 1.683339 5 6 0 3.528457 -0.021932 2.638059 6 6 0 3.226805 -0.262677 3.973030 7 6 0 1.900420 -0.298918 4.385735 8 6 0 0.891504 -0.105614 3.451504 9 1 0 -0.148747 -0.149885 3.754215 10 1 0 1.650357 -0.485280 5.423034 11 1 0 4.025799 -0.417171 4.688318 12 1 0 4.565569 0.015098 2.323753 13 6 0 2.890571 0.471504 0.250128 14 1 0 3.956630 0.679325 0.152611 15 1 0 2.640697 -0.382330 -0.383617 16 1 0 2.336544 1.331181 -0.135130 17 8 0 0.388424 -1.464630 -0.104453 18 6 0 -1.534995 -0.102734 -0.525883 19 1 0 -1.304396 0.040657 -1.582518 20 1 0 -2.234241 -0.936858 -0.453672 21 1 0 -2.011623 0.800569 -0.142081 22 1 0 -0.558592 1.064215 1.495739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375843 0.000000 3 C 2.479811 1.430407 0.000000 4 C 3.228928 2.462268 1.402169 0.000000 5 C 4.525361 3.716343 2.393254 1.396465 0.000000 6 C 5.139214 4.209181 2.780004 2.435488 1.389640 7 C 4.711459 3.708460 2.417126 2.818123 2.404495 8 C 3.467555 2.426060 1.393424 2.430065 2.760835 9 H 3.569944 2.621271 2.141812 3.404474 3.844997 10 H 5.559274 4.571256 3.397029 3.901270 3.390875 11 H 6.203325 5.292594 3.863414 3.410546 2.146421 12 H 5.292350 4.595070 3.375637 2.139422 1.084326 13 C 3.288849 2.926544 2.539591 1.503786 2.520435 14 H 4.370710 3.984173 3.427955 2.147426 2.617737 15 H 2.957890 3.070981 2.928909 2.147797 3.169942 16 H 3.181524 2.753244 2.790801 2.155145 3.307892 17 O 1.216116 2.278210 2.850122 3.245318 4.411639 18 C 1.517986 2.444731 3.806851 4.637486 5.971231 19 H 2.133094 3.148691 4.464473 5.040364 6.416670 20 H 2.132193 3.169881 4.417587 5.343675 6.603376 21 H 2.199308 2.558405 3.979783 4.934239 6.252853 22 H 2.037733 1.008576 2.082797 3.216875 4.380477 6 7 8 9 10 6 C 0.000000 7 C 1.389582 0.000000 8 C 2.397976 1.388548 0.000000 9 H 3.384517 2.149445 1.084305 0.000000 10 H 2.153428 1.083167 2.146378 2.476737 0.000000 11 H 1.083465 2.150064 3.383871 4.286120 2.487403 12 H 2.142326 3.384287 3.845146 4.929323 4.284201 13 C 3.809472 4.321713 3.818133 4.679979 5.404861 14 H 4.001951 4.806694 4.570976 5.523881 5.869630 15 H 4.397524 4.827182 4.224263 4.995666 5.891398 16 H 4.495545 4.825521 4.125101 4.847394 5.887578 17 O 5.111455 4.879222 3.839901 4.111742 5.753670 18 C 6.552904 5.997046 4.659132 4.499238 6.758878 19 H 7.175508 6.782787 5.494064 5.463748 7.621347 20 H 7.062099 6.397050 5.070665 4.761819 7.059015 21 H 6.745796 6.083919 4.707777 4.422079 6.784837 22 H 4.714536 4.031991 2.701166 2.596676 4.764876 11 12 13 14 15 11 H 0.000000 12 H 2.463610 0.000000 13 C 4.666478 2.704413 0.000000 14 H 4.666875 2.350716 1.090496 0.000000 15 H 5.257779 3.345585 1.092292 1.773791 0.000000 16 H 5.401478 3.570257 1.092892 1.769856 1.757947 17 O 6.107235 5.053150 3.183564 4.170698 2.514366 18 C 7.629495 6.734330 4.529633 5.588374 4.187459 19 H 8.242813 7.050965 4.598039 5.576466 4.144881 20 H 8.117773 7.406600 5.361204 6.427014 4.906875 21 H 7.827267 7.068010 4.928855 5.976754 4.806419 22 H 5.779594 5.295591 3.714778 4.726454 3.982451 16 17 18 19 20 16 H 0.000000 17 O 3.407737 0.000000 18 C 4.147001 2.394140 0.000000 19 H 4.125146 2.704848 1.090969 0.000000 20 H 5.112489 2.697938 1.090836 1.759102 0.000000 21 H 4.380428 3.300419 1.091070 1.775527 1.779130 22 H 3.333589 3.138871 2.530234 3.328597 3.257651 21 22 21 H 0.000000 22 H 2.205280 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2462772 0.7550645 0.6266606 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.7828267070 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000561 0.000475 -0.000720 Rot= 1.000000 -0.000126 0.000055 -0.000082 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(RB3LYP) = -479.726592166 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000923678 0.000638796 -0.000951162 2 7 -0.001450595 -0.001674932 0.001275885 3 6 0.000560284 0.002382862 -0.000026683 4 6 -0.000042429 -0.001361586 -0.000326995 5 6 0.000000423 -0.000001422 -0.000003109 6 6 -0.000002311 -0.000000886 0.000005155 7 6 0.000005986 -0.000001928 -0.000000582 8 6 0.000005030 0.000008003 0.000006424 9 1 0.000000180 -0.000001512 -0.000000816 10 1 -0.000001825 -0.000001947 -0.000000615 11 1 0.000001874 0.000001570 -0.000001965 12 1 0.000000031 -0.000000283 -0.000000615 13 6 0.000005054 0.000008799 0.000005663 14 1 -0.000000525 0.000003016 -0.000000800 15 1 -0.000000718 -0.000002811 0.000002094 16 1 0.000002174 0.000000789 -0.000002300 17 8 0.000002223 -0.000001697 0.000007112 18 6 -0.000000719 -0.000008014 -0.000010562 19 1 0.000002049 0.000006032 0.000002239 20 1 -0.000001573 0.000003184 0.000007649 21 1 0.000004741 0.000004333 0.000008957 22 1 -0.000013033 -0.000000365 0.000005026 ------------------------------------------------------------------- Cartesian Forces: Max 0.002382862 RMS 0.000502416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001428398 RMS 0.000210288 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 9 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.40D-07 DEPred=-1.17D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.92D-02 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00013 0.00189 0.00542 0.01622 0.01896 Eigenvalues --- 0.02075 0.02176 0.02197 0.02216 0.02240 Eigenvalues --- 0.02399 0.02417 0.03160 0.04466 0.06304 Eigenvalues --- 0.06792 0.07102 0.07257 0.14254 0.14866 Eigenvalues --- 0.15396 0.15694 0.15877 0.16000 0.16051 Eigenvalues --- 0.16141 0.16201 0.16432 0.16578 0.17760 Eigenvalues --- 0.21836 0.22029 0.24024 0.24497 0.24841 Eigenvalues --- 0.26591 0.28065 0.31419 0.32478 0.33386 Eigenvalues --- 0.34406 0.34656 0.34763 0.34851 0.35035 Eigenvalues --- 0.35518 0.35612 0.35637 0.36313 0.36958 Eigenvalues --- 0.41837 0.43556 0.46600 0.47054 0.47207 Eigenvalues --- 0.47957 0.49501 0.53553 0.957471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.63247342D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38117 -0.27091 -0.15197 0.01912 0.02258 Iteration 1 RMS(Cart)= 0.00072957 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59997 0.00002 0.00006 0.00003 0.00009 2.60006 R2 2.29813 0.00000 -0.00001 -0.00000 -0.00001 2.29811 R3 2.86858 -0.00001 -0.00001 -0.00000 -0.00001 2.86856 R4 2.70308 -0.00000 -0.00004 0.00000 -0.00003 2.70304 R5 1.90593 0.00001 0.00003 0.00000 0.00003 1.90596 R6 2.64972 0.00000 -0.00003 0.00004 0.00000 2.64972 R7 2.63319 -0.00000 0.00003 -0.00001 0.00003 2.63321 R8 2.63894 0.00000 0.00004 -0.00002 0.00002 2.63896 R9 2.84174 -0.00000 -0.00002 0.00001 -0.00001 2.84173 R10 2.62604 0.00001 -0.00004 0.00002 -0.00001 2.62603 R11 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R12 2.62593 0.00000 0.00004 -0.00003 0.00001 2.62594 R13 2.04745 -0.00000 -0.00000 -0.00000 -0.00000 2.04745 R14 2.62398 0.00000 -0.00004 0.00002 -0.00002 2.62396 R15 2.04689 0.00000 0.00000 -0.00000 0.00000 2.04689 R16 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R17 2.06074 0.00000 0.00001 -0.00001 0.00001 2.06074 R18 2.06413 0.00000 -0.00001 0.00001 0.00000 2.06414 R19 2.06527 -0.00000 -0.00000 -0.00000 -0.00000 2.06526 R20 2.06163 -0.00000 -0.00004 0.00000 -0.00003 2.06160 R21 2.06138 -0.00000 0.00004 -0.00001 0.00002 2.06140 R22 2.06182 0.00000 0.00003 -0.00001 0.00002 2.06184 A1 2.14526 0.00000 -0.00002 0.00002 0.00001 2.14526 A2 2.01088 -0.00002 -0.00018 0.00006 -0.00012 2.01076 A3 2.12680 0.00002 0.00020 -0.00008 0.00012 2.12692 A4 2.16711 0.00008 0.00001 -0.00002 -0.00001 2.16710 A5 2.03486 0.00021 -0.00014 -0.00000 -0.00014 2.03472 A6 2.02840 -0.00006 -0.00005 -0.00003 -0.00008 2.02833 A7 2.10738 0.00001 -0.00001 0.00004 0.00002 2.10741 A8 2.06706 -0.00001 -0.00001 0.00000 -0.00001 2.06705 A9 2.10736 0.00002 0.00002 -0.00004 -0.00002 2.10734 A10 2.05168 -0.00001 -0.00001 0.00001 -0.00001 2.05168 A11 2.12576 0.00002 0.00002 0.00003 0.00005 2.12581 A12 2.10574 -0.00001 -0.00001 -0.00003 -0.00004 2.10570 A13 2.12738 0.00000 -0.00000 0.00002 0.00002 2.12740 A14 2.07055 -0.00000 -0.00003 0.00001 -0.00002 2.07052 A15 2.08518 -0.00000 0.00003 -0.00003 0.00000 2.08518 A16 2.09097 0.00000 0.00000 -0.00002 -0.00001 2.09096 A17 2.09305 -0.00000 0.00006 -0.00004 0.00002 2.09307 A18 2.09915 0.00000 -0.00006 0.00006 -0.00000 2.09915 A19 2.08300 -0.00000 0.00000 -0.00000 0.00000 2.08300 A20 2.10514 0.00000 -0.00006 0.00006 -0.00000 2.10513 A21 2.09501 -0.00000 0.00006 -0.00005 0.00000 2.09501 A22 2.10576 -0.00001 -0.00001 0.00003 0.00002 2.10578 A23 2.07884 0.00000 -0.00003 0.00001 -0.00002 2.07882 A24 2.09851 0.00000 0.00004 -0.00004 0.00000 2.09851 A25 1.93259 0.00000 -0.00002 0.00002 0.00000 1.93259 A26 1.93121 -0.00001 0.00008 -0.00008 0.00000 1.93122 A27 1.94088 0.00001 0.00003 -0.00000 0.00003 1.94090 A28 1.89729 0.00000 -0.00003 0.00003 0.00000 1.89729 A29 1.89035 -0.00000 -0.00004 0.00002 -0.00002 1.89033 A30 1.86961 0.00000 -0.00002 0.00001 -0.00001 1.86960 A31 1.89516 0.00000 0.00023 -0.00017 0.00006 1.89522 A32 1.89407 0.00000 0.00004 -0.00000 0.00004 1.89411 A33 1.98801 -0.00002 -0.00034 0.00016 -0.00018 1.98783 A34 1.87560 0.00001 0.00019 -0.00008 0.00011 1.87572 A35 1.90098 0.00000 0.00008 -0.00002 0.00006 1.90104 A36 1.90684 0.00000 -0.00017 0.00009 -0.00008 1.90677 D1 -0.16122 0.00038 -0.00020 -0.00006 -0.00026 -0.16148 D2 -2.94547 -0.00037 0.00039 0.00010 0.00049 -2.94498 D3 3.00361 0.00038 -0.00057 0.00016 -0.00041 3.00319 D4 0.21935 -0.00037 0.00002 0.00032 0.00034 0.21969 D5 2.09304 -0.00000 0.00217 -0.00004 0.00213 2.09517 D6 -2.15643 0.00001 0.00254 -0.00022 0.00232 -2.15410 D7 -0.02833 0.00000 0.00213 0.00000 0.00213 -0.02620 D8 -1.02559 -0.00001 0.00181 0.00017 0.00198 -1.02361 D9 1.00813 0.00001 0.00218 -0.00001 0.00217 1.01030 D10 3.13623 -0.00000 0.00177 0.00021 0.00198 3.13821 D11 1.25664 -0.00143 -0.00000 0.00000 -0.00000 1.25664 D12 -1.94105 -0.00095 -0.00010 -0.00003 -0.00012 -1.94117 D13 -2.24110 -0.00063 -0.00061 -0.00016 -0.00076 -2.24186 D14 0.84440 -0.00015 -0.00070 -0.00019 -0.00089 0.84352 D15 3.10560 0.00027 0.00004 -0.00007 -0.00004 3.10556 D16 -0.03703 0.00029 0.00015 -0.00007 0.00008 -0.03695 D17 0.02140 -0.00022 0.00014 -0.00005 0.00009 0.02149 D18 -3.12124 -0.00020 0.00025 -0.00004 0.00021 -3.12103 D19 -3.09430 -0.00025 0.00000 0.00002 0.00003 -3.09427 D20 0.06016 -0.00028 0.00002 0.00007 0.00009 0.06025 D21 -0.00879 0.00023 -0.00009 -0.00000 -0.00009 -0.00889 D22 -3.13752 0.00020 -0.00008 0.00004 -0.00004 -3.13755 D23 -0.01855 0.00009 -0.00008 0.00004 -0.00004 -0.01859 D24 3.13641 0.00006 -0.00004 0.00005 0.00001 3.13642 D25 3.12407 0.00007 -0.00019 0.00003 -0.00016 3.12391 D26 -0.00415 0.00004 -0.00015 0.00004 -0.00011 -0.00426 D27 2.93853 -0.00001 -0.00058 -0.00000 -0.00059 2.93794 D28 -1.23973 -0.00001 -0.00058 -0.00000 -0.00058 -1.24031 D29 0.83590 -0.00001 -0.00054 -0.00004 -0.00058 0.83533 D30 -0.20414 0.00001 -0.00047 0.00001 -0.00046 -0.20460 D31 1.90079 0.00001 -0.00046 0.00000 -0.00046 1.90034 D32 -2.30676 0.00001 -0.00042 -0.00004 -0.00046 -2.30722 D33 0.00279 0.00005 -0.00001 0.00001 -0.00000 0.00279 D34 -3.13436 -0.00001 0.00002 0.00002 0.00004 -3.13432 D35 3.13091 0.00008 -0.00006 0.00001 -0.00005 3.13086 D36 -0.00624 0.00002 -0.00002 0.00001 -0.00001 -0.00626 D37 0.01051 -0.00005 0.00006 -0.00006 0.00000 0.01051 D38 -3.14137 -0.00008 0.00004 -0.00003 0.00001 -3.14135 D39 -3.13554 0.00001 0.00002 -0.00007 -0.00004 -3.13558 D40 -0.00423 -0.00001 0.00001 -0.00004 -0.00003 -0.00426 D41 -0.00754 -0.00009 -0.00001 0.00006 0.00005 -0.00749 D42 3.12104 -0.00006 -0.00002 0.00001 -0.00001 3.12103 D43 -3.13890 -0.00006 0.00001 0.00003 0.00004 -3.13887 D44 -0.01033 -0.00003 -0.00000 -0.00002 -0.00002 -0.01035 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003938 0.001800 NO RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-1.750391D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256984 -0.480305 0.200933 2 7 0 0.124758 0.382872 1.202073 3 6 0 1.198558 0.131801 2.113077 4 6 0 2.531919 0.191121 1.683296 5 6 0 3.528448 -0.022016 2.638098 6 6 0 3.226708 -0.262797 3.973035 7 6 0 1.900285 -0.299020 4.385640 8 6 0 0.891451 -0.105663 3.451345 9 1 0 -0.148827 -0.149929 3.753973 10 1 0 1.650144 -0.485401 5.422917 11 1 0 4.025641 -0.417297 4.688388 12 1 0 4.565581 0.015052 2.323863 13 6 0 2.890822 0.471713 0.250183 14 1 0 3.956799 0.680092 0.152920 15 1 0 2.641536 -0.382226 -0.383655 16 1 0 2.336458 1.331115 -0.135195 17 8 0 0.388726 -1.464370 -0.105005 18 6 0 -1.535114 -0.102749 -0.525767 19 1 0 -1.305306 0.038860 -1.582797 20 1 0 -2.235072 -0.936119 -0.451588 21 1 0 -2.010587 0.801540 -0.142833 22 1 0 -0.558854 1.063727 1.495953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375893 0.000000 3 C 2.479833 1.430389 0.000000 4 C 3.228961 2.462269 1.402170 0.000000 5 C 4.525406 3.716344 2.393260 1.396476 0.000000 6 C 5.139278 4.209182 2.780026 2.435504 1.389633 7 C 4.711523 3.708446 2.417141 2.818131 2.404485 8 C 3.467627 2.426048 1.393437 2.430065 2.760819 9 H 3.570006 2.621244 2.141813 3.404470 3.844983 10 H 5.559342 4.571239 3.397045 3.901279 3.390866 11 H 6.203394 5.292594 3.863436 3.410566 2.146425 12 H 5.292385 4.595064 3.375633 2.139417 1.084325 13 C 3.288989 2.926620 2.539620 1.503781 2.520411 14 H 4.370903 3.984169 3.427934 2.147423 2.617737 15 H 2.958510 3.071495 2.929177 2.147796 3.169756 16 H 3.181221 2.753011 2.790680 2.155157 3.308014 17 O 1.216110 2.278253 2.850172 3.245296 4.411672 18 C 1.517978 2.444675 3.806767 4.637572 5.971283 19 H 2.133120 3.149433 4.465138 5.041313 6.417541 20 H 2.132225 3.169090 4.416761 5.343464 6.603023 21 H 2.199187 2.558076 3.979484 4.933732 6.252418 22 H 2.037704 1.008590 2.082745 3.217051 4.380567 6 7 8 9 10 6 C 0.000000 7 C 1.389587 0.000000 8 C 2.397973 1.388539 0.000000 9 H 3.384518 2.149440 1.084307 0.000000 10 H 2.153431 1.083168 2.146372 2.476734 0.000000 11 H 1.083464 2.150066 3.383865 4.286117 2.487400 12 H 2.142323 3.384282 3.845129 4.929308 4.284199 13 C 3.809456 4.321713 3.818153 4.680006 5.404862 14 H 4.001919 4.806644 4.570928 5.523829 5.869575 15 H 4.397435 4.827271 4.224513 4.996004 5.891501 16 H 4.495626 4.825509 4.125003 4.847243 5.887561 17 O 5.111588 4.879421 3.840110 4.111986 5.753910 18 C 6.552846 5.996866 4.658932 4.498910 6.758634 19 H 7.176170 6.783230 5.494471 5.463899 7.621651 20 H 7.061282 6.395768 5.069290 4.759964 7.057469 21 H 6.745549 6.083849 4.707755 4.422278 6.784891 22 H 4.714454 4.031716 2.700818 2.596101 4.764506 11 12 13 14 15 11 H 0.000000 12 H 2.463623 0.000000 13 C 4.666457 2.704349 0.000000 14 H 4.666848 2.350721 1.090499 0.000000 15 H 5.257623 3.345210 1.092294 1.773795 0.000000 16 H 5.401596 3.570431 1.092890 1.769843 1.757937 17 O 6.107384 5.053138 3.183561 4.170898 2.514723 18 C 7.629440 6.734445 4.530013 5.588789 4.188402 19 H 8.243472 7.051941 4.599420 5.577960 4.146422 20 H 8.116962 7.406534 5.361834 6.427818 4.908434 21 H 7.827024 7.067470 4.928190 5.975945 4.806407 22 H 5.779504 5.295752 3.715198 4.726736 3.983240 16 17 18 19 20 16 H 0.000000 17 O 3.407243 0.000000 18 C 4.146996 2.394204 0.000000 19 H 4.126490 2.704313 1.090952 0.000000 20 H 5.112665 2.698794 1.090848 1.759170 0.000000 21 H 4.379190 3.300376 1.091078 1.775556 1.779096 22 H 3.333912 3.138829 2.530040 3.329601 3.256073 21 22 21 H 0.000000 22 H 2.204969 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2461566 0.7550731 0.6266463 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.7800841551 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000163 0.000160 -0.000243 Rot= 1.000000 -0.000031 0.000015 -0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726592185 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000935676 0.000647228 -0.000930372 2 7 -0.001464754 -0.001684510 0.001266058 3 6 0.000566756 0.002388214 -0.000016813 4 6 -0.000039072 -0.001355883 -0.000318320 5 6 -0.000001786 0.000000954 -0.000008080 6 6 -0.000006159 -0.000001972 0.000006393 7 6 0.000009878 -0.000001270 0.000002332 8 6 0.000001766 0.000000265 -0.000003488 9 1 0.000000712 -0.000000905 0.000001262 10 1 -0.000002105 -0.000000852 -0.000001162 11 1 0.000002630 0.000000381 -0.000002831 12 1 0.000000786 -0.000000173 0.000000339 13 6 0.000003844 0.000003871 -0.000000371 14 1 -0.000001165 0.000000015 0.000000046 15 1 -0.000001561 -0.000002191 0.000000421 16 1 -0.000000603 0.000000292 0.000000226 17 8 -0.000002222 0.000005957 0.000001579 18 6 -0.000004189 0.000001262 0.000003534 19 1 0.000000423 0.000000289 -0.000000417 20 1 0.000001183 0.000000601 -0.000000557 21 1 0.000001067 -0.000000044 -0.000000821 22 1 -0.000001106 -0.000001530 0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388214 RMS 0.000503213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001434184 RMS 0.000211071 Search for a local minimum. Step number 7 out of a maximum of 112 on scan point 9 out of 41 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= -1.93D-08 DEPred=-1.75D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.56D-03 DXMaxT set to 1.11D+00 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00012 0.00181 0.00504 0.01625 0.01889 Eigenvalues --- 0.02090 0.02178 0.02198 0.02216 0.02241 Eigenvalues --- 0.02404 0.02436 0.03212 0.04577 0.06379 Eigenvalues --- 0.06794 0.07065 0.07262 0.14538 0.14817 Eigenvalues --- 0.15381 0.15694 0.15867 0.15993 0.16030 Eigenvalues --- 0.16089 0.16177 0.16390 0.16580 0.17835 Eigenvalues --- 0.21841 0.22012 0.24033 0.24434 0.24644 Eigenvalues --- 0.26500 0.28625 0.31587 0.32437 0.33403 Eigenvalues --- 0.34419 0.34671 0.34779 0.34840 0.35090 Eigenvalues --- 0.35515 0.35612 0.35643 0.36317 0.36738 Eigenvalues --- 0.41856 0.43596 0.46596 0.46999 0.47205 Eigenvalues --- 0.47998 0.49530 0.52545 0.960431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.53832008D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.14217 -0.12979 -0.01599 0.00361 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00009745 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60006 0.00001 0.00002 0.00001 0.00002 2.60008 R2 2.29811 -0.00001 -0.00000 -0.00001 -0.00001 2.29811 R3 2.86856 0.00000 -0.00000 0.00000 0.00000 2.86856 R4 2.70304 0.00000 -0.00001 0.00000 -0.00000 2.70304 R5 1.90596 -0.00000 0.00000 -0.00000 0.00000 1.90596 R6 2.64972 -0.00000 0.00000 0.00001 0.00001 2.64973 R7 2.63321 -0.00001 0.00000 -0.00001 -0.00000 2.63321 R8 2.63896 -0.00000 0.00000 -0.00001 -0.00001 2.63895 R9 2.84173 -0.00000 -0.00000 0.00000 -0.00000 2.84173 R10 2.62603 0.00001 -0.00000 0.00001 0.00001 2.62603 R11 2.04908 0.00000 -0.00000 0.00000 0.00000 2.04908 R12 2.62594 0.00000 0.00000 -0.00001 -0.00001 2.62593 R13 2.04745 -0.00000 -0.00000 -0.00000 -0.00000 2.04745 R14 2.62396 0.00000 -0.00000 0.00001 0.00001 2.62396 R15 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R16 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R17 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R18 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R19 2.06526 0.00000 -0.00000 0.00000 -0.00000 2.06526 R20 2.06160 0.00000 -0.00000 0.00001 0.00000 2.06160 R21 2.06140 -0.00000 0.00000 -0.00000 0.00000 2.06140 R22 2.06184 -0.00000 0.00000 -0.00001 -0.00000 2.06184 A1 2.14526 -0.00000 0.00000 -0.00001 -0.00001 2.14525 A2 2.01076 0.00000 -0.00002 0.00003 0.00000 2.01077 A3 2.12692 0.00000 0.00002 -0.00002 0.00000 2.12692 A4 2.16710 0.00007 0.00000 -0.00002 -0.00002 2.16708 A5 2.03472 0.00022 -0.00002 0.00000 -0.00002 2.03470 A6 2.02833 -0.00006 -0.00001 0.00000 -0.00001 2.02832 A7 2.10741 0.00000 0.00000 -0.00000 0.00000 2.10741 A8 2.06705 0.00000 -0.00000 0.00001 0.00001 2.06706 A9 2.10734 0.00002 -0.00000 -0.00001 -0.00001 2.10732 A10 2.05168 -0.00001 -0.00000 0.00001 0.00000 2.05168 A11 2.12581 0.00001 0.00001 -0.00000 0.00000 2.12581 A12 2.10570 0.00000 -0.00001 -0.00000 -0.00001 2.10569 A13 2.12740 0.00000 0.00000 0.00000 0.00001 2.12741 A14 2.07052 0.00000 -0.00000 0.00001 0.00000 2.07053 A15 2.08518 -0.00000 0.00000 -0.00001 -0.00001 2.08517 A16 2.09096 0.00000 -0.00000 -0.00000 -0.00001 2.09095 A17 2.09307 -0.00001 0.00000 -0.00002 -0.00001 2.09306 A18 2.09915 0.00000 -0.00000 0.00002 0.00002 2.09917 A19 2.08300 -0.00000 0.00000 -0.00000 -0.00000 2.08300 A20 2.10513 0.00000 -0.00000 0.00002 0.00002 2.10515 A21 2.09501 -0.00000 0.00000 -0.00002 -0.00002 2.09499 A22 2.10578 -0.00001 0.00000 0.00001 0.00001 2.10579 A23 2.07882 0.00001 -0.00000 0.00001 0.00000 2.07882 A24 2.09851 0.00000 0.00000 -0.00001 -0.00001 2.09850 A25 1.93259 0.00000 0.00000 -0.00000 0.00000 1.93259 A26 1.93122 -0.00000 0.00000 -0.00002 -0.00002 1.93120 A27 1.94090 0.00000 0.00000 -0.00000 0.00000 1.94091 A28 1.89729 0.00000 0.00000 0.00001 0.00001 1.89730 A29 1.89033 0.00000 -0.00000 0.00001 0.00001 1.89034 A30 1.86960 0.00000 -0.00000 0.00000 0.00000 1.86960 A31 1.89522 -0.00000 0.00001 -0.00003 -0.00002 1.89520 A32 1.89411 -0.00000 0.00001 -0.00000 0.00001 1.89411 A33 1.98783 0.00000 -0.00003 0.00003 0.00000 1.98783 A34 1.87572 -0.00000 0.00002 -0.00002 -0.00001 1.87571 A35 1.90104 -0.00000 0.00001 -0.00000 0.00000 1.90104 A36 1.90677 0.00000 -0.00001 0.00002 0.00001 1.90678 D1 -0.16148 0.00038 -0.00004 -0.00000 -0.00004 -0.16152 D2 -2.94498 -0.00038 0.00008 0.00003 0.00011 -2.94487 D3 3.00319 0.00038 -0.00006 0.00004 -0.00002 3.00317 D4 0.21969 -0.00038 0.00005 0.00007 0.00013 0.21982 D5 2.09517 -0.00000 0.00029 -0.00000 0.00029 2.09546 D6 -2.15410 -0.00000 0.00033 -0.00005 0.00028 -2.15383 D7 -0.02620 0.00000 0.00030 0.00000 0.00030 -0.02590 D8 -1.02361 0.00000 0.00027 0.00004 0.00031 -1.02330 D9 1.01030 -0.00000 0.00030 -0.00001 0.00029 1.01059 D10 3.13821 0.00000 0.00027 0.00004 0.00031 3.13852 D11 1.25664 -0.00143 -0.00000 0.00000 -0.00000 1.25664 D12 -1.94117 -0.00095 -0.00002 0.00002 -0.00000 -1.94117 D13 -2.24186 -0.00063 -0.00012 -0.00004 -0.00015 -2.24201 D14 0.84352 -0.00015 -0.00014 -0.00001 -0.00015 0.84336 D15 3.10556 0.00027 -0.00001 0.00001 -0.00000 3.10556 D16 -0.03695 0.00029 0.00001 -0.00000 0.00000 -0.03695 D17 0.02149 -0.00022 0.00001 -0.00001 -0.00000 0.02149 D18 -3.12103 -0.00021 0.00003 -0.00003 0.00000 -3.12102 D19 -3.09427 -0.00025 0.00001 -0.00001 -0.00000 -3.09427 D20 0.06025 -0.00028 0.00002 -0.00001 0.00001 0.06026 D21 -0.00889 0.00023 -0.00001 0.00001 -0.00000 -0.00889 D22 -3.13755 0.00020 -0.00001 0.00001 0.00001 -3.13755 D23 -0.01859 0.00009 -0.00001 0.00001 0.00000 -0.01859 D24 3.13642 0.00006 0.00000 0.00000 0.00001 3.13643 D25 3.12391 0.00007 -0.00002 0.00002 -0.00000 3.12391 D26 -0.00426 0.00004 -0.00001 0.00002 0.00000 -0.00426 D27 2.93794 -0.00001 -0.00008 0.00002 -0.00006 2.93788 D28 -1.24031 -0.00001 -0.00008 0.00002 -0.00006 -1.24037 D29 0.83533 -0.00001 -0.00008 0.00001 -0.00007 0.83526 D30 -0.20460 0.00001 -0.00007 0.00001 -0.00006 -0.20466 D31 1.90034 0.00001 -0.00006 0.00001 -0.00006 1.90028 D32 -2.30722 0.00001 -0.00006 -0.00000 -0.00007 -2.30728 D33 0.00279 0.00005 -0.00000 0.00000 -0.00000 0.00279 D34 -3.13432 -0.00001 0.00001 0.00000 0.00001 -3.13431 D35 3.13086 0.00008 -0.00001 0.00000 -0.00000 3.13085 D36 -0.00626 0.00002 -0.00000 0.00001 0.00000 -0.00625 D37 0.01051 -0.00005 0.00000 -0.00001 -0.00000 0.01051 D38 -3.14135 -0.00008 0.00000 -0.00001 -0.00001 -3.14136 D39 -3.13558 0.00002 -0.00001 -0.00001 -0.00001 -3.13559 D40 -0.00426 -0.00001 -0.00001 -0.00001 -0.00001 -0.00427 D41 -0.00749 -0.00009 0.00000 -0.00000 0.00000 -0.00749 D42 3.12103 -0.00006 -0.00000 -0.00000 -0.00001 3.12102 D43 -3.13887 -0.00006 0.00000 0.00000 0.00001 -3.13886 D44 -0.01035 -0.00003 -0.00000 -0.00000 -0.00000 -0.01035 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000534 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-9.658775D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3759 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2161 -DE/DX = 0.0 ! ! R3 R(1,18) 1.518 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4304 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4022 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3934 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3965 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5038 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3896 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3896 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3885 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0843 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0905 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0923 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0929 -DE/DX = 0.0 ! ! R20 R(18,19) 1.091 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0908 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0911 -DE/DX = 0.0 ! ! A1 A(2,1,17) 122.9145 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.2083 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.8636 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1656 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 116.581 -DE/DX = 0.0002 ! ! A6 A(3,2,22) 116.2146 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 120.7455 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.4334 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.7415 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5523 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.8 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.6476 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.8911 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.6323 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.4721 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.8032 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.9241 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.2722 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.347 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.6152 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0352 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.6522 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.1076 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.236 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.7294 -DE/DX = 0.0 ! ! A26 A(4,13,15) 110.6506 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.2056 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.7067 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.3081 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.1202 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5881 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5244 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.8943 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4707 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.9215 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.2496 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -9.252 -DE/DX = 0.0004 ! ! D2 D(17,1,2,22) -168.735 -DE/DX = -0.0004 ! ! D3 D(18,1,2,3) 172.0704 -DE/DX = 0.0004 ! ! D4 D(18,1,2,22) 12.5874 -DE/DX = -0.0004 ! ! D5 D(2,1,18,19) 120.0446 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -123.4211 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -1.5011 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -58.6483 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 57.886 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 179.806 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 71.9999 -DE/DX = -0.0014 ! ! D12 D(1,2,3,8) -111.2209 -DE/DX = -0.001 ! ! D13 D(22,2,3,4) -128.4492 -DE/DX = -0.0006 ! ! D14 D(22,2,3,8) 48.33 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 177.9357 -DE/DX = 0.0003 ! ! D16 D(2,3,4,13) -2.1171 -DE/DX = 0.0003 ! ! D17 D(8,3,4,5) 1.2312 -DE/DX = -0.0002 ! ! D18 D(8,3,4,13) -178.8216 -DE/DX = -0.0002 ! ! D19 D(2,3,8,7) -177.2886 -DE/DX = -0.0003 ! ! D20 D(2,3,8,9) 3.4522 -DE/DX = -0.0003 ! ! D21 D(4,3,8,7) -0.5093 -DE/DX = 0.0002 ! ! D22 D(4,3,8,9) -179.7686 -DE/DX = 0.0002 ! ! D23 D(3,4,5,6) -1.0651 -DE/DX = 0.0001 ! ! D24 D(3,4,5,12) 179.7036 -DE/DX = 0.0001 ! ! D25 D(13,4,5,6) 178.9871 -DE/DX = 0.0001 ! ! D26 D(13,4,5,12) -0.2442 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) 168.3315 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -71.0644 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 47.8607 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -11.723 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 108.8812 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -132.1938 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.1599 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) -179.5834 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 179.3848 -DE/DX = 0.0001 ! ! D36 D(12,5,6,11) -0.3584 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.6023 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) -179.9864 -DE/DX = -0.0001 ! ! D39 D(11,6,7,8) -179.6553 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) -0.2441 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.4291 -DE/DX = -0.0001 ! ! D42 D(6,7,8,9) 178.8218 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) -179.8439 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) -0.593 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02922724 RMS(Int)= 0.01150567 Iteration 2 RMS(Cart)= 0.00061043 RMS(Int)= 0.01149855 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.01149855 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01149855 Iteration 1 RMS(Cart)= 0.01613528 RMS(Int)= 0.00627415 Iteration 2 RMS(Cart)= 0.00886782 RMS(Int)= 0.00700395 Iteration 3 RMS(Cart)= 0.00485026 RMS(Int)= 0.00791102 Iteration 4 RMS(Cart)= 0.00264594 RMS(Int)= 0.00850908 Iteration 5 RMS(Cart)= 0.00144139 RMS(Int)= 0.00885871 Iteration 6 RMS(Cart)= 0.00078460 RMS(Int)= 0.00905516 Iteration 7 RMS(Cart)= 0.00042691 RMS(Int)= 0.00916374 Iteration 8 RMS(Cart)= 0.00023223 RMS(Int)= 0.00922328 Iteration 9 RMS(Cart)= 0.00012631 RMS(Int)= 0.00925581 Iteration 10 RMS(Cart)= 0.00006870 RMS(Int)= 0.00927354 Iteration 11 RMS(Cart)= 0.00003736 RMS(Int)= 0.00928319 Iteration 12 RMS(Cart)= 0.00002032 RMS(Int)= 0.00928845 Iteration 13 RMS(Cart)= 0.00001105 RMS(Int)= 0.00929130 Iteration 14 RMS(Cart)= 0.00000601 RMS(Int)= 0.00929286 Iteration 15 RMS(Cart)= 0.00000327 RMS(Int)= 0.00929370 Iteration 16 RMS(Cart)= 0.00000178 RMS(Int)= 0.00929416 Iteration 17 RMS(Cart)= 0.00000097 RMS(Int)= 0.00929441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297925 -0.511876 0.220753 2 7 0 0.162184 0.391303 1.151771 3 6 0 1.218709 0.108962 2.073818 4 6 0 2.560890 0.200266 1.676550 5 6 0 3.540654 -0.011117 2.648954 6 6 0 3.215460 -0.270154 3.974503 7 6 0 1.881834 -0.320934 4.359985 8 6 0 0.890004 -0.129606 3.407232 9 1 0 -0.155358 -0.179572 3.690925 10 1 0 1.612714 -0.514121 5.391269 11 1 0 4.001585 -0.421264 4.704641 12 1 0 4.583397 0.045235 2.356806 13 6 0 2.946397 0.510542 0.256471 14 1 0 4.010271 0.739839 0.186583 15 1 0 2.727145 -0.337440 -0.396276 16 1 0 2.384907 1.365864 -0.127674 17 8 0 0.282743 -1.549095 -0.037579 18 6 0 -1.575741 -0.109792 -0.493278 19 1 0 -1.371837 -0.050285 -1.563661 20 1 0 -2.318116 -0.895589 -0.344295 21 1 0 -1.988294 0.843357 -0.157861 22 1 0 -0.504537 1.095477 1.429215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376310 0.000000 3 C 2.473756 1.430431 0.000000 4 C 3.286231 2.462860 1.402715 0.000000 5 C 4.569639 3.717197 2.395126 1.396491 0.000000 6 C 5.147130 4.210444 2.782687 2.435230 1.389220 7 C 4.681993 3.709059 2.418906 2.816663 2.403185 8 C 3.422127 2.426556 1.393899 2.428155 2.759523 9 H 3.488961 2.621838 2.141576 3.402938 3.843772 10 H 5.512239 4.571342 3.398375 3.899810 3.389727 11 H 6.212830 5.293785 3.866106 3.410460 2.146283 12 H 5.357275 4.595541 3.377170 2.139467 1.084362 13 C 3.401799 2.927050 2.539473 1.503832 2.519770 14 H 4.486481 3.982567 3.428190 2.147521 2.616820 15 H 3.092281 3.083268 2.928485 2.147878 3.168866 16 H 3.293159 2.743583 2.790410 2.155183 3.307792 17 O 1.216442 2.279086 2.843094 3.344915 4.494087 18 C 1.518001 2.444927 3.800893 4.681453 6.005069 19 H 2.133187 3.149887 4.468505 5.101773 6.471493 20 H 2.132531 3.169573 4.400627 5.393460 6.638298 21 H 2.199398 2.558133 3.975499 4.947091 6.259201 22 H 2.021548 1.008639 2.087654 3.203033 4.367594 6 7 8 9 10 6 C 0.000000 7 C 1.389148 0.000000 8 C 2.397769 1.388550 0.000000 9 H 3.383938 2.148901 1.084325 0.000000 10 H 2.153030 1.083186 2.146290 2.475716 0.000000 11 H 1.083480 2.149930 3.383826 4.285582 2.487325 12 H 2.141884 3.383083 3.843842 4.928105 4.283200 13 C 3.808627 4.320124 3.816521 4.678954 5.403220 14 H 4.000018 4.803412 4.567777 5.520706 5.865956 15 H 4.398488 4.830823 4.229062 5.003895 5.896512 16 H 4.493799 4.820524 4.119069 4.839734 5.881271 17 O 5.131600 4.837773 3.774975 3.996157 5.684398 18 C 6.553044 5.962682 4.614572 4.419266 6.705044 19 H 7.194644 6.763816 5.461867 5.395110 7.582462 20 H 7.047244 6.332461 4.995270 4.633919 6.963737 21 H 6.737611 6.061716 4.684138 4.383970 6.752988 22 H 4.709757 4.036136 2.712586 2.619734 4.771941 11 12 13 14 15 11 H 0.000000 12 H 2.463424 0.000000 13 C 4.665608 2.703273 0.000000 14 H 4.664878 2.349641 1.090546 0.000000 15 H 5.258383 3.342390 1.092348 1.773885 0.000000 16 H 5.399884 3.570723 1.092892 1.769879 1.757987 17 O 6.131105 5.174031 3.379884 4.379947 2.751704 18 C 7.630331 6.788372 4.625653 5.691012 4.309995 19 H 8.264557 7.130498 4.719592 5.714432 4.271639 20 H 8.102800 7.470741 5.482081 6.557815 5.076307 21 H 7.818047 7.081502 4.963226 6.009338 4.866877 22 H 5.773565 5.277358 3.691398 4.696180 3.978623 16 17 18 19 20 16 H 0.000000 17 O 3.595024 0.000000 18 C 4.242400 2.394413 0.000000 19 H 4.263879 2.704254 1.091255 0.000000 20 H 5.222980 2.699187 1.091235 1.759783 0.000000 21 H 4.404409 3.300894 1.091420 1.776200 1.779740 22 H 3.293312 3.124908 2.509210 3.319983 3.224710 21 22 21 H 0.000000 22 H 2.187216 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2076011 0.7498078 0.6251747 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.4509597309 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.021904 -0.029968 0.005907 Rot= 0.999991 0.003213 -0.001786 0.001927 Ang= 0.48 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725631297 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002340769 -0.001744008 -0.001897873 2 7 -0.004289298 -0.003110148 -0.000547714 3 6 0.002009014 0.007358387 0.003456165 4 6 -0.000724812 -0.002555309 -0.000462866 5 6 0.000212819 -0.000025888 -0.000518345 6 6 -0.000069144 0.000215378 0.000166878 7 6 -0.000148387 -0.000334368 0.000186822 8 6 -0.000205634 -0.001635937 -0.000742754 9 1 0.000015360 0.000005749 -0.000023726 10 1 -0.000004740 0.000040868 0.000004343 11 1 0.000002172 -0.000033989 -0.000022157 12 1 -0.000000144 0.000019935 0.000001437 13 6 -0.000957530 -0.000015882 -0.000079595 14 1 -0.000075487 -0.000392837 -0.000220917 15 1 0.000038872 -0.000236954 -0.000434023 16 1 0.000035847 -0.000198078 0.000046424 17 8 0.000345905 0.001217533 -0.000122799 18 6 -0.000098150 0.000002849 -0.000312619 19 1 -0.000109020 0.000014138 0.000218140 20 1 0.000174738 0.000165572 -0.000040792 21 1 0.000054264 -0.000135381 -0.000149929 22 1 0.001452585 0.001378367 0.001495898 ------------------------------------------------------------------- Cartesian Forces: Max 0.007358387 RMS 0.001410370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003898914 RMS 0.000891285 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 10 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00012 0.00182 0.00536 0.01633 0.01889 Eigenvalues --- 0.02095 0.02178 0.02198 0.02217 0.02241 Eigenvalues --- 0.02404 0.02442 0.03231 0.04576 0.06380 Eigenvalues --- 0.06793 0.07066 0.07263 0.14537 0.14748 Eigenvalues --- 0.15311 0.15695 0.15840 0.15980 0.16030 Eigenvalues --- 0.16088 0.16176 0.16350 0.16578 0.17855 Eigenvalues --- 0.21805 0.22002 0.23994 0.24435 0.24657 Eigenvalues --- 0.26470 0.28620 0.31589 0.32437 0.33403 Eigenvalues --- 0.34419 0.34671 0.34779 0.34840 0.35087 Eigenvalues --- 0.35515 0.35611 0.35643 0.36315 0.36697 Eigenvalues --- 0.41847 0.43584 0.46592 0.46999 0.47205 Eigenvalues --- 0.47996 0.49518 0.52515 0.960421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.99518979D-04 EMin= 1.20405422D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02770674 RMS(Int)= 0.00045661 Iteration 2 RMS(Cart)= 0.00057549 RMS(Int)= 0.00007687 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00007687 Iteration 1 RMS(Cart)= 0.00002953 RMS(Int)= 0.00001128 Iteration 2 RMS(Cart)= 0.00001614 RMS(Int)= 0.00001260 Iteration 3 RMS(Cart)= 0.00000882 RMS(Int)= 0.00001424 Iteration 4 RMS(Cart)= 0.00000482 RMS(Int)= 0.00001532 Iteration 5 RMS(Cart)= 0.00000263 RMS(Int)= 0.00001596 Iteration 6 RMS(Cart)= 0.00000144 RMS(Int)= 0.00001631 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60085 0.00097 0.00000 -0.00080 -0.00080 2.60005 R2 2.29874 -0.00085 0.00000 -0.00015 -0.00015 2.29859 R3 2.86861 0.00013 0.00000 -0.00013 -0.00013 2.86848 R4 2.70312 0.00053 0.00000 0.00508 0.00508 2.70820 R5 1.90605 0.00041 0.00000 0.00063 0.00063 1.90668 R6 2.65075 -0.00180 0.00000 -0.00270 -0.00269 2.64806 R7 2.63409 -0.00057 0.00000 -0.00237 -0.00235 2.63173 R8 2.63899 -0.00027 0.00000 -0.00065 -0.00065 2.63834 R9 2.84183 0.00023 0.00000 0.00041 0.00041 2.84224 R10 2.62524 0.00055 0.00000 0.00111 0.00110 2.62634 R11 2.04915 0.00000 0.00000 -0.00010 -0.00010 2.04905 R12 2.62511 0.00053 0.00000 0.00091 0.00090 2.62601 R13 2.04748 -0.00001 0.00000 0.00010 0.00010 2.04758 R14 2.62398 0.00016 0.00000 0.00076 0.00076 2.62474 R15 2.04693 -0.00000 0.00000 -0.00003 -0.00003 2.04690 R16 2.04908 -0.00002 0.00000 -0.00037 -0.00037 2.04870 R17 2.06083 -0.00014 0.00000 -0.00006 -0.00006 2.06077 R18 2.06424 0.00044 0.00000 0.00063 0.00063 2.06487 R19 2.06527 -0.00019 0.00000 -0.00031 -0.00031 2.06496 R20 2.06217 -0.00023 0.00000 -0.00085 -0.00085 2.06133 R21 2.06214 -0.00024 0.00000 -0.00021 -0.00021 2.06193 R22 2.06248 -0.00019 0.00000 -0.00039 -0.00039 2.06209 A1 2.14555 -0.00080 0.00000 -0.00272 -0.00272 2.14282 A2 2.01062 0.00060 0.00000 0.00299 0.00299 2.01361 A3 2.12678 0.00019 0.00000 -0.00033 -0.00033 2.12645 A4 2.15728 -0.00168 0.00000 -0.00516 -0.00540 2.15188 A5 2.00781 0.00374 0.00000 0.02485 0.02468 2.03249 A6 2.03613 -0.00148 0.00000 -0.00360 -0.00392 2.03221 A7 2.10752 -0.00301 0.00000 -0.00876 -0.00900 2.09853 A8 2.06716 0.00202 0.00000 0.00698 0.00677 2.07393 A9 2.10331 0.00117 0.00000 0.00535 0.00518 2.10849 A10 2.05359 0.00015 0.00000 0.00002 0.00001 2.05360 A11 2.12487 -0.00165 0.00000 -0.00560 -0.00564 2.11923 A12 2.10472 0.00150 0.00000 0.00556 0.00552 2.11025 A13 2.12751 -0.00057 0.00000 -0.00308 -0.00310 2.12441 A14 2.07053 0.00028 0.00000 0.00199 0.00199 2.07253 A15 2.08502 0.00030 0.00000 0.00118 0.00118 2.08620 A16 2.09015 0.00015 0.00000 0.00237 0.00232 2.09248 A17 2.09343 -0.00008 0.00000 -0.00040 -0.00040 2.09303 A18 2.09955 -0.00006 0.00000 -0.00188 -0.00187 2.09768 A19 2.08323 -0.00020 0.00000 -0.00004 -0.00006 2.08317 A20 2.10510 0.00010 0.00000 -0.00113 -0.00112 2.10398 A21 2.09483 0.00009 0.00000 0.00117 0.00118 2.09601 A22 2.10774 -0.00066 0.00000 -0.00374 -0.00373 2.10402 A23 2.07774 0.00031 0.00000 0.00087 0.00087 2.07861 A24 2.09758 0.00035 0.00000 0.00293 0.00292 2.10050 A25 1.93262 0.00020 0.00000 0.00172 0.00172 1.93433 A26 1.93121 0.00022 0.00000 -0.00108 -0.00108 1.93013 A27 1.94087 -0.00004 0.00000 0.00125 0.00125 1.94213 A28 1.89730 -0.00036 0.00000 -0.00338 -0.00338 1.89392 A29 1.89033 0.00008 0.00000 0.00046 0.00045 1.89078 A30 1.86961 -0.00013 0.00000 0.00092 0.00092 1.87053 A31 1.89498 0.00007 0.00000 0.00130 0.00130 1.89628 A32 1.89411 -0.00003 0.00000 -0.00079 -0.00079 1.89332 A33 1.98772 0.00009 0.00000 0.00040 0.00040 1.98812 A34 1.87580 -0.00003 0.00000 -0.00081 -0.00081 1.87500 A35 1.90123 -0.00010 0.00000 0.00102 0.00101 1.90224 A36 1.90684 -0.00001 0.00000 -0.00119 -0.00119 1.90566 D1 -0.20210 0.00014 0.00000 0.00104 0.00124 -0.20086 D2 -2.90435 -0.00108 0.00000 -0.03951 -0.03970 -2.94405 D3 2.96260 0.00056 0.00000 0.00391 0.00410 2.96670 D4 0.26034 -0.00065 0.00000 -0.03664 -0.03683 0.22351 D5 2.09547 -0.00020 0.00000 0.01623 0.01623 2.11170 D6 -2.15384 -0.00022 0.00000 0.01555 0.01555 -2.13828 D7 -0.02590 -0.00019 0.00000 0.01372 0.01372 -0.01218 D8 -1.02330 0.00023 0.00000 0.01911 0.01911 -1.00419 D9 1.01059 0.00022 0.00000 0.01842 0.01842 1.02901 D10 3.13852 0.00025 0.00000 0.01659 0.01659 -3.12807 D11 1.41371 -0.00390 0.00000 0.00000 0.00001 1.41372 D12 -1.83661 -0.00188 0.00000 0.03760 0.03757 -1.79904 D13 -2.17372 -0.00148 0.00000 0.04764 0.04750 -2.12622 D14 0.85914 0.00054 0.00000 0.08525 0.08507 0.94421 D15 3.07619 0.00108 0.00000 0.01524 0.01512 3.09131 D16 -0.06813 0.00076 0.00000 0.00228 0.00222 -0.06591 D17 0.04559 -0.00102 0.00000 -0.02322 -0.02327 0.02231 D18 -3.09874 -0.00134 0.00000 -0.03618 -0.03618 -3.13492 D19 -3.06682 -0.00073 0.00000 -0.01532 -0.01553 -3.08235 D20 0.09116 -0.00095 0.00000 -0.01974 -0.01992 0.07125 D21 -0.03369 0.00101 0.00000 0.02128 0.02134 -0.01235 D22 3.12429 0.00078 0.00000 0.01686 0.01696 3.14125 D23 -0.02801 0.00042 0.00000 0.00974 0.00969 -0.01833 D24 3.13036 0.00019 0.00000 0.00315 0.00313 3.13348 D25 3.11628 0.00073 0.00000 0.02256 0.02254 3.13881 D26 -0.00854 0.00050 0.00000 0.01598 0.01598 0.00744 D27 2.93881 0.00038 0.00000 0.04467 0.04467 2.98348 D28 -1.23941 0.00021 0.00000 0.04084 0.04084 -1.19857 D29 0.83621 0.00017 0.00000 0.04211 0.04209 0.87830 D30 -0.20559 0.00005 0.00000 0.03133 0.03134 -0.17426 D31 1.89937 -0.00012 0.00000 0.02750 0.02751 1.92688 D32 -2.30820 -0.00016 0.00000 0.02876 0.02877 -2.27943 D33 -0.00230 0.00028 0.00000 0.00639 0.00641 0.00411 D34 -3.13272 -0.00011 0.00000 -0.00241 -0.00239 -3.13511 D35 3.12238 0.00052 0.00000 0.01304 0.01303 3.13541 D36 -0.00804 0.00013 0.00000 0.00424 0.00423 -0.00381 D37 0.01551 -0.00035 0.00000 -0.00896 -0.00894 0.00657 D38 -3.13315 -0.00035 0.00000 -0.00892 -0.00893 3.14111 D39 -3.13730 0.00004 0.00000 -0.00012 -0.00010 -3.13740 D40 -0.00277 0.00004 0.00000 -0.00008 -0.00009 -0.00286 D41 0.00234 -0.00031 0.00000 -0.00478 -0.00481 -0.00247 D42 3.12735 -0.00009 0.00000 -0.00033 -0.00039 3.12696 D43 -3.13223 -0.00031 0.00000 -0.00481 -0.00481 -3.13704 D44 -0.00722 -0.00008 0.00000 -0.00037 -0.00039 -0.00761 Item Value Threshold Converged? Maximum Force 0.003013 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.122856 0.001800 NO RMS Displacement 0.027892 0.001200 NO Predicted change in Energy=-2.066571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291456 -0.508916 0.235000 2 7 0 0.162306 0.408120 1.154893 3 6 0 1.216098 0.132702 2.086286 4 6 0 2.555181 0.218838 1.682477 5 6 0 3.538919 -0.000369 2.648623 6 6 0 3.215111 -0.273265 3.972337 7 6 0 1.882233 -0.337933 4.360029 8 6 0 0.886920 -0.135616 3.412608 9 1 0 -0.158161 -0.195831 3.694587 10 1 0 1.617759 -0.550314 5.388722 11 1 0 4.002399 -0.432799 4.699501 12 1 0 4.580906 0.054442 2.353690 13 6 0 2.926342 0.516299 0.255620 14 1 0 3.997184 0.700997 0.163933 15 1 0 2.662133 -0.322422 -0.392988 16 1 0 2.392969 1.393714 -0.118157 17 8 0 0.293045 -1.549166 -0.001165 18 6 0 -1.561929 -0.119885 -0.498945 19 1 0 -1.352862 -0.095386 -1.569250 20 1 0 -2.310380 -0.895624 -0.329814 21 1 0 -1.970583 0.845120 -0.194787 22 1 0 -0.477045 1.147294 1.405653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375885 0.000000 3 C 2.472176 1.433117 0.000000 4 C 3.275387 2.457646 1.401294 0.000000 5 C 4.555872 3.714782 2.393622 1.396148 0.000000 6 C 5.130228 4.209738 2.778138 2.433338 1.389800 7 C 4.665836 3.713171 2.415604 2.816406 2.405716 8 C 3.409563 2.432693 1.392653 2.429421 2.763162 9 H 3.476282 2.630115 2.140830 3.403346 3.847160 10 H 5.496150 4.578455 3.396163 3.899565 3.391377 11 H 6.194736 5.293175 3.861626 3.409032 2.146604 12 H 5.342858 4.591974 3.376324 2.140354 1.084310 13 C 3.377234 2.908657 2.534446 1.504049 2.523620 14 H 4.456610 3.971658 3.428242 2.148913 2.622138 15 H 3.025365 3.029646 2.906020 2.147546 3.181803 16 H 3.309208 2.750983 2.799062 2.156137 3.303292 17 O 1.216361 2.276956 2.835165 3.328325 4.467197 18 C 1.517934 2.446826 3.803243 4.671609 5.995008 19 H 2.133754 3.157563 4.473759 5.093649 6.459798 20 H 2.131810 3.165167 4.396709 5.381917 6.624717 21 H 2.199454 2.561605 3.983186 4.939523 6.257351 22 H 2.036641 1.008974 2.087915 3.183246 4.357760 6 7 8 9 10 6 C 0.000000 7 C 1.389623 0.000000 8 C 2.398482 1.388951 0.000000 9 H 3.385573 2.150863 1.084127 0.000000 10 H 2.152774 1.083172 2.147353 2.479847 0.000000 11 H 1.083531 2.149266 3.383876 4.286754 2.485024 12 H 2.143084 3.385587 3.847462 4.931470 4.284553 13 C 3.810615 4.320422 3.814552 4.674161 5.403590 14 H 4.008088 4.812445 4.574665 5.526003 5.875872 15 H 4.400484 4.816602 4.203431 4.967731 5.879695 16 H 4.492982 4.828417 4.131990 4.855094 5.891172 17 O 5.094616 4.797147 3.742279 3.961525 5.639455 18 C 6.544922 5.959818 4.614906 4.422900 6.705245 19 H 7.183815 6.758773 5.462339 5.398646 7.579242 20 H 7.030426 6.315351 4.980569 4.617095 6.946307 21 H 6.745897 6.081953 4.705366 4.415391 6.782256 22 H 4.715705 4.062072 2.744837 2.672993 4.809877 11 12 13 14 15 11 H 0.000000 12 H 2.464732 0.000000 13 C 4.669771 2.711603 0.000000 14 H 4.675136 2.356650 1.090515 0.000000 15 H 5.267061 3.371640 1.092681 1.771979 0.000000 16 H 5.397800 3.562407 1.092727 1.770010 1.758722 17 O 6.091128 5.148073 3.356536 4.337181 2.696480 18 C 7.621253 6.775127 4.595506 5.658356 4.230242 19 H 8.251660 7.114879 4.692110 5.679889 4.189907 20 H 8.084516 7.456115 5.455229 6.525209 5.005840 21 H 7.827109 7.074031 4.928576 5.980275 4.781683 22 H 5.780272 5.260795 3.647433 4.664737 3.905075 16 17 18 19 20 16 H 0.000000 17 O 3.617169 0.000000 18 C 4.251729 2.394067 0.000000 19 H 4.284196 2.698402 1.090807 0.000000 20 H 5.235204 2.704247 1.091126 1.758813 0.000000 21 H 4.398570 3.300622 1.091213 1.776310 1.778731 22 H 3.258788 3.137367 2.531840 3.340861 3.247535 21 22 21 H 0.000000 22 H 2.209836 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2108673 0.7531879 0.6289109 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.0524428772 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.04D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.001013 0.002099 0.010564 Rot= 1.000000 -0.000151 -0.000122 -0.000872 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725865428 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001726152 0.000122980 -0.001810214 2 7 -0.003032042 -0.002741271 0.001841464 3 6 0.001016866 0.004860236 0.000562846 4 6 -0.000113731 -0.002545202 -0.000523248 5 6 -0.000015589 0.000053251 -0.000196724 6 6 -0.000114869 -0.000071871 0.000190597 7 6 0.000191795 -0.000014240 0.000025276 8 6 -0.000049544 -0.000331709 -0.000336424 9 1 0.000006406 0.000002767 0.000046308 10 1 -0.000067448 0.000005285 -0.000024094 11 1 0.000041701 0.000018039 -0.000054393 12 1 0.000016685 0.000019028 0.000029371 13 6 -0.000068426 0.000144638 -0.000033577 14 1 -0.000026321 -0.000100703 -0.000011201 15 1 -0.000048421 -0.000057324 -0.000063211 16 1 0.000065421 -0.000061362 -0.000026233 17 8 0.000083526 0.000483397 0.000137439 18 6 -0.000111039 0.000080521 -0.000008043 19 1 0.000052121 0.000026529 0.000012485 20 1 0.000061268 0.000065387 0.000027607 21 1 0.000078459 -0.000023145 -0.000023377 22 1 0.000307029 0.000064769 0.000237350 ------------------------------------------------------------------- Cartesian Forces: Max 0.004860236 RMS 0.000945407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002779186 RMS 0.000422897 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 10 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.34D-04 DEPred=-2.07D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.8643D+00 5.1359D-01 Trust test= 1.13D+00 RLast= 1.71D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00177 0.00524 0.01631 0.01889 Eigenvalues --- 0.02028 0.02175 0.02198 0.02215 0.02242 Eigenvalues --- 0.02366 0.02411 0.03092 0.04555 0.06382 Eigenvalues --- 0.06779 0.07054 0.07250 0.14458 0.14649 Eigenvalues --- 0.15318 0.15692 0.15803 0.15972 0.16034 Eigenvalues --- 0.16088 0.16179 0.16314 0.16579 0.17846 Eigenvalues --- 0.21712 0.22018 0.24018 0.24409 0.24720 Eigenvalues --- 0.26492 0.28503 0.31597 0.32434 0.33393 Eigenvalues --- 0.34424 0.34670 0.34768 0.34840 0.35069 Eigenvalues --- 0.35515 0.35614 0.35639 0.36320 0.36895 Eigenvalues --- 0.41734 0.43624 0.46593 0.47015 0.47232 Eigenvalues --- 0.47978 0.49553 0.52463 0.959311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03296326D-05 EMin= 1.20226868D-04 Quartic linear search produced a step of 0.20322. Iteration 1 RMS(Cart)= 0.02548623 RMS(Int)= 0.00078957 Iteration 2 RMS(Cart)= 0.00081661 RMS(Int)= 0.00001945 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001944 Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000395 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000425 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60005 -0.00001 -0.00016 -0.00042 -0.00058 2.59946 R2 2.29859 -0.00040 -0.00003 -0.00025 -0.00028 2.29831 R3 2.86848 -0.00003 -0.00003 -0.00010 -0.00012 2.86836 R4 2.70820 -0.00002 0.00103 -0.00033 0.00071 2.70891 R5 1.90668 -0.00009 0.00013 -0.00031 -0.00019 1.90650 R6 2.64806 -0.00018 -0.00055 0.00030 -0.00025 2.64782 R7 2.63173 -0.00020 -0.00048 -0.00037 -0.00084 2.63089 R8 2.63834 -0.00008 -0.00013 -0.00017 -0.00030 2.63804 R9 2.84224 0.00009 0.00008 0.00024 0.00032 2.84256 R10 2.62634 0.00013 0.00022 0.00024 0.00046 2.62681 R11 2.04905 0.00001 -0.00002 0.00000 -0.00002 2.04903 R12 2.62601 -0.00003 0.00018 -0.00043 -0.00025 2.62576 R13 2.04758 -0.00001 0.00002 -0.00003 -0.00001 2.04757 R14 2.62474 0.00009 0.00015 0.00028 0.00043 2.62517 R15 2.04690 -0.00001 -0.00001 -0.00001 -0.00002 2.04688 R16 2.04870 0.00001 -0.00008 0.00003 -0.00004 2.04866 R17 2.06077 -0.00004 -0.00001 -0.00013 -0.00014 2.06064 R18 2.06487 0.00009 0.00013 -0.00004 0.00009 2.06496 R19 2.06496 -0.00007 -0.00006 0.00007 0.00001 2.06497 R20 2.06133 -0.00000 -0.00017 -0.00067 -0.00084 2.06049 R21 2.06193 -0.00008 -0.00004 0.00068 0.00063 2.06256 R22 2.06209 -0.00006 -0.00008 -0.00014 -0.00022 2.06187 A1 2.14282 -0.00027 -0.00055 -0.00068 -0.00123 2.14159 A2 2.01361 -0.00008 0.00061 -0.00059 0.00002 2.01363 A3 2.12645 0.00034 -0.00007 0.00134 0.00127 2.12772 A4 2.15188 -0.00003 -0.00110 0.00090 -0.00026 2.15162 A5 2.03249 0.00090 0.00502 -0.00035 0.00462 2.03711 A6 2.03221 -0.00038 -0.00080 -0.00026 -0.00114 2.03107 A7 2.09853 -0.00028 -0.00183 0.00074 -0.00115 2.09737 A8 2.07393 0.00021 0.00138 -0.00030 0.00102 2.07495 A9 2.10849 0.00013 0.00105 -0.00036 0.00065 2.10914 A10 2.05360 0.00002 0.00000 0.00002 0.00002 2.05362 A11 2.11923 -0.00011 -0.00115 0.00030 -0.00085 2.11838 A12 2.11025 0.00010 0.00112 -0.00032 0.00079 2.11104 A13 2.12441 -0.00004 -0.00063 0.00032 -0.00032 2.12410 A14 2.07253 0.00005 0.00041 0.00008 0.00048 2.07301 A15 2.08620 -0.00001 0.00024 -0.00039 -0.00015 2.08605 A16 2.09248 -0.00003 0.00047 -0.00038 0.00008 2.09256 A17 2.09303 -0.00005 -0.00008 -0.00041 -0.00049 2.09254 A18 2.09768 0.00009 -0.00038 0.00079 0.00041 2.09809 A19 2.08317 0.00000 -0.00001 0.00012 0.00010 2.08327 A20 2.10398 0.00007 -0.00023 0.00059 0.00037 2.10435 A21 2.09601 -0.00007 0.00024 -0.00071 -0.00047 2.09554 A22 2.10402 -0.00007 -0.00076 0.00031 -0.00045 2.10356 A23 2.07861 0.00008 0.00018 0.00024 0.00041 2.07902 A24 2.10050 -0.00001 0.00059 -0.00053 0.00006 2.10056 A25 1.93433 -0.00001 0.00035 -0.00032 0.00002 1.93436 A26 1.93013 -0.00003 -0.00022 -0.00037 -0.00059 1.92954 A27 1.94213 0.00010 0.00025 0.00062 0.00088 1.94300 A28 1.89392 -0.00003 -0.00069 0.00022 -0.00047 1.89345 A29 1.89078 0.00000 0.00009 -0.00011 -0.00002 1.89076 A30 1.87053 -0.00004 0.00019 -0.00002 0.00016 1.87070 A31 1.89628 -0.00006 0.00026 -0.00045 -0.00019 1.89609 A32 1.89332 0.00000 -0.00016 0.00038 0.00022 1.89354 A33 1.98812 -0.00006 0.00008 -0.00100 -0.00092 1.98721 A34 1.87500 0.00006 -0.00016 0.00050 0.00033 1.87533 A35 1.90224 0.00002 0.00021 0.00208 0.00229 1.90453 A36 1.90566 0.00004 -0.00024 -0.00143 -0.00167 1.90398 D1 -0.20086 0.00061 0.00025 -0.00031 -0.00001 -0.20088 D2 -2.94405 -0.00070 -0.00807 -0.00106 -0.00918 -2.95323 D3 2.96670 0.00073 0.00083 -0.00341 -0.00252 2.96418 D4 0.22351 -0.00058 -0.00749 -0.00415 -0.01168 0.21182 D5 2.11170 -0.00009 0.00330 0.06993 0.07323 2.18493 D6 -2.13828 -0.00004 0.00316 0.07049 0.07365 -2.06464 D7 -0.01218 -0.00003 0.00279 0.06826 0.07105 0.05887 D8 -1.00419 0.00005 0.00388 0.06690 0.07079 -0.93340 D9 1.02901 0.00009 0.00374 0.06746 0.07120 1.10021 D10 -3.12807 0.00010 0.00337 0.06523 0.06860 -3.05947 D11 1.41372 -0.00278 0.00000 0.00000 -0.00000 1.41372 D12 -1.79904 -0.00168 0.00764 0.00114 0.00877 -1.79027 D13 -2.12622 -0.00120 0.00965 0.00072 0.01034 -2.11588 D14 0.94421 -0.00010 0.01729 0.00187 0.01911 0.96333 D15 3.09131 0.00061 0.00307 -0.00008 0.00296 3.09428 D16 -0.06591 0.00058 0.00045 -0.00014 0.00030 -0.06562 D17 0.02231 -0.00052 -0.00473 -0.00125 -0.00600 0.01631 D18 -3.13492 -0.00054 -0.00735 -0.00131 -0.00866 3.13961 D19 -3.08235 -0.00056 -0.00316 0.00004 -0.00317 -3.08553 D20 0.07125 -0.00064 -0.00405 -0.00078 -0.00487 0.06637 D21 -0.01235 0.00053 0.00434 0.00123 0.00559 -0.00676 D22 3.14125 0.00044 0.00345 0.00042 0.00389 -3.13804 D23 -0.01833 0.00020 0.00197 0.00105 0.00301 -0.01532 D24 3.13348 0.00013 0.00064 0.00057 0.00120 3.13468 D25 3.13881 0.00023 0.00458 0.00111 0.00568 -3.13869 D26 0.00744 0.00015 0.00325 0.00062 0.00387 0.01131 D27 2.98348 0.00010 0.00908 0.01676 0.02584 3.00931 D28 -1.19857 0.00004 0.00830 0.01658 0.02487 -1.17370 D29 0.87830 0.00003 0.00855 0.01671 0.02526 0.90356 D30 -0.17426 0.00007 0.00637 0.01671 0.02308 -0.15118 D31 1.92688 0.00001 0.00559 0.01652 0.02211 1.94899 D32 -2.27943 0.00001 0.00585 0.01665 0.02250 -2.25693 D33 0.00411 0.00011 0.00130 -0.00082 0.00049 0.00460 D34 -3.13511 -0.00003 -0.00049 0.00008 -0.00040 -3.13551 D35 3.13541 0.00019 0.00265 -0.00033 0.00231 3.13772 D36 -0.00381 0.00005 0.00086 0.00057 0.00143 -0.00239 D37 0.00657 -0.00011 -0.00182 0.00075 -0.00106 0.00551 D38 3.14111 -0.00017 -0.00181 0.00004 -0.00178 3.13933 D39 -3.13740 0.00003 -0.00002 -0.00016 -0.00017 -3.13757 D40 -0.00286 -0.00003 -0.00002 -0.00087 -0.00089 -0.00375 D41 -0.00247 -0.00020 -0.00098 -0.00096 -0.00194 -0.00442 D42 3.12696 -0.00012 -0.00008 -0.00013 -0.00022 3.12674 D43 -3.13704 -0.00015 -0.00098 -0.00026 -0.00124 -3.13828 D44 -0.00761 -0.00006 -0.00008 0.00057 0.00048 -0.00712 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.140591 0.001800 NO RMS Displacement 0.025485 0.001200 NO Predicted change in Energy=-1.277047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287565 -0.507848 0.233603 2 7 0 0.162299 0.409908 1.154232 3 6 0 1.215461 0.136450 2.087490 4 6 0 2.554405 0.226142 1.684447 5 6 0 3.538100 0.005534 2.650089 6 6 0 3.213809 -0.275655 3.972207 7 6 0 1.880912 -0.347921 4.358013 8 6 0 0.885556 -0.143572 3.410740 9 1 0 -0.159544 -0.209823 3.691203 10 1 0 1.615795 -0.568360 5.384834 11 1 0 4.001246 -0.436422 4.698928 12 1 0 4.580229 0.064063 2.356406 13 6 0 2.924348 0.525550 0.257501 14 1 0 3.998393 0.687440 0.161158 15 1 0 2.638993 -0.303356 -0.394835 16 1 0 2.408287 1.416605 -0.108242 17 8 0 0.300835 -1.546140 -0.000718 18 6 0 -1.559543 -0.123329 -0.499981 19 1 0 -1.370665 -0.169784 -1.572854 20 1 0 -2.328525 -0.863188 -0.270715 21 1 0 -1.932737 0.869864 -0.245448 22 1 0 -0.472996 1.153842 1.400794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375577 0.000000 3 C 2.472065 1.433491 0.000000 4 C 3.274216 2.457045 1.401164 0.000000 5 C 4.553975 3.714450 2.393389 1.395990 0.000000 6 C 5.127445 4.209832 2.777658 2.433199 1.390045 7 C 4.662471 3.713778 2.415102 2.816220 2.405869 8 C 3.406334 2.433365 1.392207 2.429368 2.763478 9 H 3.472781 2.631325 2.140664 3.403330 3.847450 10 H 5.491960 4.579044 3.395512 3.899370 3.391672 11 H 6.191779 5.293265 3.861138 3.408729 2.146525 12 H 5.341235 4.591615 3.376273 2.140504 1.084301 13 C 3.374147 2.906271 2.533881 1.504220 2.524200 14 H 4.450101 3.972258 3.429148 2.149025 2.621382 15 H 3.000249 3.007053 2.895136 2.147310 3.189886 16 H 3.329864 2.766178 2.807644 2.156916 3.297876 17 O 1.216212 2.275791 2.833419 3.325559 4.462551 18 C 1.517869 2.446529 3.803043 4.671020 5.993790 19 H 2.133232 3.181670 4.492209 5.115950 6.477651 20 H 2.132163 3.139340 4.372670 5.371435 6.610830 21 H 2.198675 2.561219 3.986432 4.926796 6.249901 22 H 2.039101 1.008876 2.087468 3.179032 4.355254 6 7 8 9 10 6 C 0.000000 7 C 1.389490 0.000000 8 C 2.398635 1.389179 0.000000 9 H 3.385677 2.151085 1.084105 0.000000 10 H 2.152868 1.083162 2.147263 2.479669 0.000000 11 H 1.083525 2.149388 3.384185 4.287077 2.485609 12 H 2.143205 3.385628 3.847771 4.931749 4.284765 13 C 3.811135 4.320406 3.814093 4.673486 5.403563 14 H 4.008393 4.813449 4.576037 5.527634 5.877125 15 H 4.404797 4.813132 4.193146 4.953410 5.875520 16 H 4.490286 4.831057 4.139576 4.865676 5.894235 17 O 5.087601 4.788623 3.734588 3.953224 5.629329 18 C 6.542825 5.957120 4.612229 4.419673 6.701632 19 H 7.195576 6.766068 5.470597 5.401733 7.582034 20 H 7.004645 6.277738 4.939765 4.563788 6.901436 21 H 6.751871 6.100719 4.726261 4.450524 6.808865 22 H 4.716795 4.067102 2.751150 2.683991 4.816804 11 12 13 14 15 11 H 0.000000 12 H 2.464370 0.000000 13 C 4.670264 2.712989 0.000000 14 H 4.674872 2.355046 1.090442 0.000000 15 H 5.274453 3.387140 1.092728 1.771659 0.000000 16 H 5.392597 3.552631 1.092733 1.769942 1.758871 17 O 6.083682 5.144123 3.352819 4.322849 2.677093 18 C 7.618993 6.774279 4.593485 5.655538 4.203709 19 H 8.262189 7.134908 4.720257 5.706875 4.181259 20 H 8.058876 7.449325 5.458964 6.528465 5.000506 21 H 7.833606 7.059581 4.895180 5.947850 4.722233 22 H 5.781476 5.256985 3.639205 4.663427 3.877137 16 17 18 19 20 16 H 0.000000 17 O 3.637413 0.000000 18 C 4.274170 2.394715 0.000000 19 H 4.352263 2.675795 1.090362 0.000000 20 H 5.259396 2.729992 1.091462 1.758941 0.000000 21 H 4.377470 3.299365 1.091097 1.777301 1.777851 22 H 3.263131 3.138941 2.534698 3.376445 3.210193 21 22 21 H 0.000000 22 H 2.218468 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2105915 0.7539783 0.6296018 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.1759760258 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.04D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.001960 0.002574 -0.000595 Rot= 0.999999 -0.000952 0.000222 -0.000936 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725878479 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001754508 0.000639792 -0.001794450 2 7 -0.002674944 -0.002467242 0.002261700 3 6 0.000909065 0.004130369 0.000050261 4 6 -0.000017860 -0.002467354 -0.000599337 5 6 -0.000023825 -0.000003600 -0.000077679 6 6 -0.000044909 0.000024350 0.000071739 7 6 0.000071527 -0.000039853 0.000016238 8 6 0.000010697 -0.000002851 -0.000046122 9 1 0.000004419 0.000000554 0.000025945 10 1 -0.000022922 -0.000005098 -0.000005552 11 1 0.000012847 0.000000724 -0.000019108 12 1 0.000009960 0.000000275 0.000002057 13 6 -0.000016046 0.000086422 -0.000011485 14 1 0.000004237 -0.000008809 0.000011869 15 1 0.000004853 -0.000004581 0.000012030 16 1 0.000035915 0.000006482 -0.000011593 17 8 -0.000025498 0.000062982 0.000043004 18 6 -0.000069194 -0.000015403 0.000051150 19 1 0.000035836 0.000032919 -0.000019500 20 1 0.000006658 0.000031040 0.000009617 21 1 0.000043716 0.000010677 0.000013417 22 1 -0.000009041 -0.000011797 0.000015797 ------------------------------------------------------------------- Cartesian Forces: Max 0.004130369 RMS 0.000865655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002516437 RMS 0.000372009 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 10 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.31D-05 DEPred=-1.28D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 1.8643D+00 5.6262D-01 Trust test= 1.02D+00 RLast= 1.88D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00013 0.00169 0.00526 0.01636 0.01889 Eigenvalues --- 0.02028 0.02171 0.02198 0.02214 0.02242 Eigenvalues --- 0.02368 0.02411 0.02918 0.04561 0.06363 Eigenvalues --- 0.06755 0.07039 0.07239 0.14240 0.14675 Eigenvalues --- 0.15448 0.15674 0.15806 0.15959 0.16037 Eigenvalues --- 0.16074 0.16180 0.16317 0.16579 0.17843 Eigenvalues --- 0.21770 0.22038 0.23927 0.24204 0.24774 Eigenvalues --- 0.26613 0.28804 0.31616 0.32478 0.33404 Eigenvalues --- 0.34434 0.34662 0.34788 0.34838 0.35106 Eigenvalues --- 0.35514 0.35617 0.35641 0.36322 0.37155 Eigenvalues --- 0.41881 0.43636 0.46590 0.47023 0.47234 Eigenvalues --- 0.48000 0.49597 0.52709 0.957511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.15680412D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93561 0.06439 Iteration 1 RMS(Cart)= 0.00260013 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59946 0.00006 0.00004 0.00008 0.00012 2.59958 R2 2.29831 -0.00007 0.00002 -0.00010 -0.00008 2.29822 R3 2.86836 -0.00003 0.00001 0.00000 0.00001 2.86837 R4 2.70891 -0.00002 -0.00005 -0.00003 -0.00007 2.70883 R5 1.90650 0.00000 0.00001 -0.00003 -0.00002 1.90648 R6 2.64782 0.00003 0.00002 0.00006 0.00008 2.64790 R7 2.63089 0.00000 0.00005 -0.00017 -0.00011 2.63078 R8 2.63804 -0.00004 0.00002 -0.00020 -0.00019 2.63785 R9 2.84256 0.00002 -0.00002 0.00015 0.00012 2.84269 R10 2.62681 0.00004 -0.00003 0.00021 0.00018 2.62699 R11 2.04903 0.00001 0.00000 0.00002 0.00002 2.04905 R12 2.62576 -0.00003 0.00002 -0.00019 -0.00018 2.62558 R13 2.04757 -0.00000 0.00000 -0.00001 -0.00001 2.04756 R14 2.62517 0.00003 -0.00003 0.00020 0.00018 2.62534 R15 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R16 2.04866 0.00000 0.00000 0.00000 0.00001 2.04867 R17 2.06064 0.00000 0.00001 -0.00003 -0.00002 2.06061 R18 2.06496 -0.00000 -0.00001 -0.00001 -0.00001 2.06494 R19 2.06497 -0.00001 -0.00000 0.00002 0.00002 2.06499 R20 2.06049 0.00002 0.00005 0.00001 0.00006 2.06055 R21 2.06256 -0.00002 -0.00004 -0.00010 -0.00014 2.06243 R22 2.06187 -0.00000 0.00001 0.00000 0.00002 2.06189 A1 2.14159 0.00007 0.00008 -0.00002 0.00006 2.14165 A2 2.01363 -0.00020 -0.00000 -0.00075 -0.00075 2.01287 A3 2.12772 0.00013 -0.00008 0.00076 0.00068 2.12840 A4 2.15162 0.00019 0.00002 -0.00003 -0.00002 2.15161 A5 2.03711 0.00040 -0.00030 0.00065 0.00035 2.03746 A6 2.03107 -0.00014 0.00007 -0.00009 -0.00002 2.03105 A7 2.09737 0.00006 0.00007 -0.00014 -0.00006 2.09731 A8 2.07495 -0.00001 -0.00007 0.00035 0.00028 2.07523 A9 2.10914 -0.00001 -0.00004 -0.00011 -0.00015 2.10900 A10 2.05362 -0.00001 -0.00000 0.00010 0.00010 2.05371 A11 2.11838 0.00008 0.00005 -0.00011 -0.00006 2.11832 A12 2.11104 -0.00007 -0.00005 0.00002 -0.00003 2.11101 A13 2.12410 0.00002 0.00002 0.00001 0.00003 2.12412 A14 2.07301 -0.00001 -0.00003 0.00012 0.00009 2.07310 A15 2.08605 -0.00001 0.00001 -0.00013 -0.00012 2.08593 A16 2.09256 -0.00001 -0.00001 -0.00007 -0.00007 2.09249 A17 2.09254 -0.00002 0.00003 -0.00024 -0.00021 2.09233 A18 2.09809 0.00003 -0.00003 0.00031 0.00028 2.09837 A19 2.08327 -0.00001 -0.00001 -0.00000 -0.00001 2.08327 A20 2.10435 0.00003 -0.00002 0.00030 0.00027 2.10462 A21 2.09554 -0.00002 0.00003 -0.00030 -0.00027 2.09527 A22 2.10356 0.00001 0.00003 0.00007 0.00010 2.10366 A23 2.07902 0.00002 -0.00003 0.00020 0.00017 2.07919 A24 2.10056 -0.00003 -0.00000 -0.00027 -0.00027 2.10029 A25 1.93436 -0.00003 -0.00000 -0.00020 -0.00020 1.93415 A26 1.92954 -0.00002 0.00004 -0.00013 -0.00009 1.92945 A27 1.94300 0.00005 -0.00006 0.00032 0.00027 1.94327 A28 1.89345 0.00001 0.00003 -0.00008 -0.00005 1.89340 A29 1.89076 -0.00001 0.00000 -0.00009 -0.00009 1.89067 A30 1.87070 0.00000 -0.00001 0.00018 0.00017 1.87086 A31 1.89609 -0.00002 0.00001 -0.00002 -0.00001 1.89609 A32 1.89354 0.00004 -0.00001 0.00042 0.00040 1.89394 A33 1.98721 -0.00007 0.00006 -0.00089 -0.00083 1.98637 A34 1.87533 0.00003 -0.00002 0.00071 0.00069 1.87602 A35 1.90453 0.00001 -0.00015 -0.00012 -0.00026 1.90427 A36 1.90398 0.00002 0.00011 -0.00001 0.00010 1.90408 D1 -0.20088 0.00067 0.00000 0.00064 0.00064 -0.20023 D2 -2.95323 -0.00063 0.00059 -0.00089 -0.00030 -2.95353 D3 2.96418 0.00068 0.00016 0.00128 0.00144 2.96562 D4 0.21182 -0.00062 0.00075 -0.00025 0.00050 0.21232 D5 2.18493 -0.00004 -0.00472 -0.00320 -0.00792 2.17702 D6 -2.06464 0.00001 -0.00474 -0.00214 -0.00688 -2.07152 D7 0.05887 0.00001 -0.00457 -0.00244 -0.00701 0.05185 D8 -0.93340 -0.00003 -0.00456 -0.00256 -0.00712 -0.94052 D9 1.10021 0.00002 -0.00458 -0.00150 -0.00608 1.09413 D10 -3.05947 0.00002 -0.00442 -0.00180 -0.00621 -3.06568 D11 1.41372 -0.00252 0.00000 0.00000 -0.00000 1.41372 D12 -1.79027 -0.00164 -0.00056 0.00187 0.00130 -1.78896 D13 -2.11588 -0.00111 -0.00067 0.00168 0.00101 -2.11487 D14 0.96333 -0.00023 -0.00123 0.00355 0.00232 0.96564 D15 3.09428 0.00051 -0.00019 0.00121 0.00102 3.09530 D16 -0.06562 0.00055 -0.00002 0.00143 0.00141 -0.06421 D17 0.01631 -0.00039 0.00039 -0.00071 -0.00033 0.01599 D18 3.13961 -0.00034 0.00056 -0.00050 0.00006 3.13966 D19 -3.08553 -0.00049 0.00020 -0.00136 -0.00115 -3.08668 D20 0.06637 -0.00053 0.00031 -0.00130 -0.00098 0.06539 D21 -0.00676 0.00040 -0.00036 0.00053 0.00017 -0.00659 D22 -3.13804 0.00035 -0.00025 0.00059 0.00034 -3.13771 D23 -0.01532 0.00015 -0.00019 0.00030 0.00010 -0.01522 D24 3.13468 0.00010 -0.00008 0.00021 0.00013 3.13481 D25 -3.13869 0.00010 -0.00037 0.00009 -0.00028 -3.13897 D26 0.01131 0.00005 -0.00025 -0.00000 -0.00025 0.01106 D27 3.00931 -0.00001 -0.00166 0.00569 0.00403 3.01334 D28 -1.17370 -0.00003 -0.00160 0.00538 0.00378 -1.16992 D29 0.90356 -0.00001 -0.00163 0.00573 0.00410 0.90766 D30 -0.15118 0.00004 -0.00149 0.00592 0.00443 -0.14675 D31 1.94899 0.00002 -0.00142 0.00560 0.00418 1.95317 D32 -2.25693 0.00004 -0.00145 0.00595 0.00450 -2.25243 D33 0.00460 0.00009 -0.00003 0.00031 0.00028 0.00488 D34 -3.13551 -0.00002 0.00003 -0.00011 -0.00009 -3.13560 D35 3.13772 0.00014 -0.00015 0.00040 0.00025 3.13797 D36 -0.00239 0.00002 -0.00009 -0.00002 -0.00012 -0.00250 D37 0.00551 -0.00009 0.00007 -0.00051 -0.00044 0.00507 D38 3.13933 -0.00014 0.00011 -0.00049 -0.00038 3.13895 D39 -3.13757 0.00003 0.00001 -0.00009 -0.00007 -3.13765 D40 -0.00375 -0.00003 0.00006 -0.00006 -0.00001 -0.00376 D41 -0.00442 -0.00015 0.00013 0.00010 0.00022 -0.00419 D42 3.12674 -0.00011 0.00001 0.00004 0.00006 3.12679 D43 -3.13828 -0.00010 0.00008 0.00007 0.00015 -3.13812 D44 -0.00712 -0.00006 -0.00003 0.00002 -0.00001 -0.00714 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.010493 0.001800 NO RMS Displacement 0.002601 0.001200 NO Predicted change in Energy=-5.822231D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288016 -0.509466 0.234670 2 7 0 0.161933 0.409445 1.154198 3 6 0 1.215108 0.137091 2.087703 4 6 0 2.554048 0.226275 1.684387 5 6 0 3.537877 0.005627 2.649741 6 6 0 3.213886 -0.275299 3.972090 7 6 0 1.881145 -0.347528 4.358105 8 6 0 0.885569 -0.142897 3.410988 9 1 0 -0.159412 -0.209126 3.691916 10 1 0 1.615915 -0.568069 5.384877 11 1 0 4.001653 -0.436158 4.698424 12 1 0 4.579979 0.063891 2.355872 13 6 0 2.923756 0.525735 0.257321 14 1 0 3.998387 0.683151 0.160234 15 1 0 2.634402 -0.301374 -0.395524 16 1 0 2.411262 1.419396 -0.107110 17 8 0 0.299933 -1.548337 0.002018 18 6 0 -1.558990 -0.123952 -0.500142 19 1 0 -1.367228 -0.164231 -1.572785 20 1 0 -2.327392 -0.865951 -0.276254 21 1 0 -1.933956 0.867482 -0.241352 22 1 0 -0.472770 1.154293 1.399476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375639 0.000000 3 C 2.472073 1.433452 0.000000 4 C 3.274190 2.457003 1.401206 0.000000 5 C 4.553608 3.714393 2.393413 1.395892 0.000000 6 C 5.127032 4.209965 2.777786 2.433218 1.390142 7 C 4.661995 3.713989 2.415199 2.816171 2.405824 8 C 3.405975 2.433481 1.392146 2.429251 2.763384 9 H 3.472649 2.631712 2.140718 3.403324 3.847362 10 H 5.491176 4.579109 3.395476 3.899321 3.391760 11 H 6.191263 5.293395 3.861259 3.408636 2.146478 12 H 5.340937 4.591574 3.376334 2.140480 1.084311 13 C 3.374556 2.906127 2.533934 1.504286 2.524150 14 H 4.449845 3.972563 3.429280 2.148928 2.620830 15 H 2.996827 3.003332 2.893624 2.147300 3.191262 16 H 3.335179 2.769545 2.809323 2.157171 3.296700 17 O 1.216168 2.275845 2.833424 3.325755 4.462008 18 C 1.517876 2.446003 3.802723 4.670322 5.993047 19 H 2.133256 3.178659 4.489813 5.112540 6.474460 20 H 2.132412 3.141587 4.375350 5.372665 6.612297 21 H 2.198114 2.559319 3.984291 4.925627 6.248374 22 H 2.039363 1.008865 2.087412 3.178682 4.355213 6 7 8 9 10 6 C 0.000000 7 C 1.389397 0.000000 8 C 2.398630 1.389272 0.000000 9 H 3.385560 2.151008 1.084109 0.000000 10 H 2.152951 1.083165 2.147188 2.479262 0.000000 11 H 1.083520 2.149472 3.384299 4.287081 2.486034 12 H 2.143226 3.385544 3.847687 4.931671 4.284848 13 C 3.811212 4.320423 3.814038 4.673584 5.403581 14 H 4.008031 4.813225 4.575958 5.527769 5.876957 15 H 4.405965 4.813161 4.192023 4.951875 5.875498 16 H 4.489551 4.831273 4.140714 4.867551 5.894448 17 O 5.086572 4.787240 3.733538 3.952193 5.627424 18 C 6.542485 5.957103 4.612284 4.420342 6.701545 19 H 7.193370 6.764686 5.469327 5.401658 7.580982 20 H 7.007358 6.281547 4.943852 4.569238 6.905564 21 H 6.749765 6.098053 4.723364 4.447324 6.805648 22 H 4.717362 4.068153 2.752084 2.685589 4.817941 11 12 13 14 15 11 H 0.000000 12 H 2.464155 0.000000 13 C 4.670171 2.712986 0.000000 14 H 4.674188 2.354264 1.090430 0.000000 15 H 5.275969 3.389523 1.092722 1.771613 0.000000 16 H 5.391251 3.550635 1.092744 1.769886 1.758984 17 O 6.082426 5.143801 3.354310 4.322398 2.676322 18 C 7.618617 6.773407 4.592478 5.654375 4.198448 19 H 8.259957 7.131315 4.715706 5.701862 4.173463 20 H 8.061573 7.450132 5.458575 6.527306 4.995235 21 H 7.831496 7.058518 4.895185 5.948777 4.718039 22 H 5.782133 5.256799 3.638130 4.663576 3.872403 16 17 18 19 20 16 H 0.000000 17 O 3.643769 0.000000 18 C 4.277768 2.395127 0.000000 19 H 4.351214 2.678653 1.090394 0.000000 20 H 5.263674 2.728722 1.091388 1.759352 0.000000 21 H 4.382186 3.299344 1.091107 1.777169 1.777864 22 H 3.264617 3.139135 2.534233 3.372373 3.213889 21 22 21 H 0.000000 22 H 2.215771 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2102511 0.7540290 0.6297367 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.1823081208 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.04D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000606 -0.001463 0.000663 Rot= 1.000000 0.000169 -0.000044 -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(RB3LYP) = -479.725879168 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001733872 0.000782988 -0.001731562 2 7 -0.002614565 -0.002457443 0.002307314 3 6 0.000974866 0.004017036 0.000033753 4 6 -0.000055567 -0.002391083 -0.000647364 5 6 0.000004923 0.000001887 0.000007774 6 6 0.000010628 0.000005068 -0.000010682 7 6 -0.000012437 0.000001271 -0.000001421 8 6 0.000008064 -0.000018481 0.000014502 9 1 0.000000291 0.000000680 0.000003280 10 1 0.000001454 -0.000000627 -0.000000148 11 1 -0.000001141 -0.000003231 -0.000000132 12 1 0.000001127 0.000000350 -0.000003219 13 6 -0.000013167 0.000034628 0.000007787 14 1 0.000008470 -0.000001399 0.000000465 15 1 0.000014122 0.000002301 0.000001991 16 1 0.000021056 0.000005352 0.000003201 17 8 -0.000053516 0.000033732 0.000017435 18 6 -0.000025838 0.000017874 0.000074051 19 1 0.000000957 -0.000003624 -0.000024886 20 1 0.000011956 -0.000000007 -0.000023561 21 1 0.000008358 -0.000000732 -0.000023745 22 1 -0.000023914 -0.000026539 -0.000004835 ------------------------------------------------------------------- Cartesian Forces: Max 0.004017036 RMS 0.000853347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002493983 RMS 0.000367422 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 10 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.89D-07 DEPred=-5.82D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.03D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00014 0.00152 0.00525 0.01654 0.01893 Eigenvalues --- 0.02055 0.02087 0.02197 0.02216 0.02244 Eigenvalues --- 0.02297 0.02401 0.02510 0.04566 0.06636 Eigenvalues --- 0.06786 0.07085 0.07239 0.14612 0.15010 Eigenvalues --- 0.15295 0.15659 0.15853 0.15976 0.16035 Eigenvalues --- 0.16130 0.16177 0.16364 0.16579 0.17789 Eigenvalues --- 0.21796 0.21999 0.23564 0.24051 0.25894 Eigenvalues --- 0.26416 0.28326 0.31509 0.32438 0.33419 Eigenvalues --- 0.34361 0.34581 0.34772 0.34810 0.35076 Eigenvalues --- 0.35515 0.35609 0.35646 0.36315 0.36626 Eigenvalues --- 0.41891 0.43637 0.46595 0.47026 0.47242 Eigenvalues --- 0.48078 0.49640 0.52379 0.953481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.79052410D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12720 -0.05399 -0.07321 Iteration 1 RMS(Cart)= 0.00196233 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59958 0.00004 -0.00003 0.00013 0.00010 2.59969 R2 2.29822 -0.00006 -0.00003 -0.00005 -0.00008 2.29814 R3 2.86837 0.00001 -0.00001 0.00003 0.00002 2.86839 R4 2.70883 0.00001 0.00004 -0.00009 -0.00005 2.70878 R5 1.90648 -0.00001 -0.00002 0.00001 -0.00001 1.90647 R6 2.64790 0.00002 -0.00001 0.00003 0.00002 2.64792 R7 2.63078 0.00001 -0.00008 0.00010 0.00002 2.63079 R8 2.63785 0.00001 -0.00005 0.00002 -0.00003 2.63783 R9 2.84269 0.00000 0.00004 0.00000 0.00004 2.84273 R10 2.62699 -0.00000 0.00006 -0.00004 0.00002 2.62701 R11 2.04905 0.00000 0.00000 0.00001 0.00001 2.04906 R12 2.62558 0.00001 -0.00004 0.00001 -0.00004 2.62555 R13 2.04756 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R14 2.62534 -0.00001 0.00005 -0.00003 0.00002 2.62536 R15 2.04688 -0.00000 -0.00000 0.00000 0.00000 2.04688 R16 2.04867 0.00000 -0.00000 0.00001 0.00000 2.04867 R17 2.06061 0.00001 -0.00001 0.00002 0.00000 2.06062 R18 2.06494 -0.00001 0.00000 -0.00002 -0.00002 2.06493 R19 2.06499 -0.00001 0.00000 0.00001 0.00001 2.06500 R20 2.06055 0.00003 -0.00005 0.00008 0.00002 2.06057 R21 2.06243 -0.00001 0.00003 -0.00003 0.00000 2.06243 R22 2.06189 -0.00001 -0.00001 -0.00002 -0.00003 2.06186 A1 2.14165 0.00003 -0.00008 0.00017 0.00008 2.14173 A2 2.01287 -0.00002 -0.00009 -0.00009 -0.00018 2.01269 A3 2.12840 -0.00001 0.00018 -0.00007 0.00010 2.12850 A4 2.15161 0.00020 -0.00002 0.00015 0.00013 2.15173 A5 2.03746 0.00037 0.00038 -0.00053 -0.00014 2.03732 A6 2.03105 -0.00012 -0.00009 0.00020 0.00011 2.03116 A7 2.09731 0.00007 -0.00009 0.00019 0.00009 2.09741 A8 2.07523 -0.00004 0.00011 -0.00009 0.00002 2.07525 A9 2.10900 0.00002 0.00003 -0.00011 -0.00008 2.10891 A10 2.05371 -0.00002 0.00001 0.00001 0.00002 2.05374 A11 2.11832 0.00008 -0.00007 0.00019 0.00012 2.11845 A12 2.11101 -0.00005 0.00005 -0.00019 -0.00014 2.11087 A13 2.12412 0.00001 -0.00002 0.00006 0.00004 2.12416 A14 2.07310 -0.00001 0.00005 -0.00006 -0.00001 2.07309 A15 2.08593 -0.00000 -0.00003 -0.00000 -0.00003 2.08590 A16 2.09249 0.00001 -0.00000 -0.00003 -0.00003 2.09245 A17 2.09233 -0.00000 -0.00006 0.00002 -0.00004 2.09229 A18 2.09837 -0.00001 0.00007 0.00001 0.00008 2.09845 A19 2.08327 -0.00000 0.00001 -0.00002 -0.00001 2.08326 A20 2.10462 -0.00000 0.00006 0.00001 0.00008 2.10470 A21 2.09527 0.00000 -0.00007 0.00000 -0.00007 2.09521 A22 2.10366 -0.00001 -0.00002 0.00009 0.00007 2.10373 A23 2.07919 0.00001 0.00005 -0.00003 0.00003 2.07921 A24 2.10029 0.00000 -0.00003 -0.00006 -0.00009 2.10019 A25 1.93415 -0.00001 -0.00002 -0.00010 -0.00013 1.93402 A26 1.92945 0.00001 -0.00005 0.00016 0.00010 1.92956 A27 1.94327 0.00001 0.00010 0.00001 0.00011 1.94338 A28 1.89340 -0.00001 -0.00004 -0.00005 -0.00009 1.89332 A29 1.89067 -0.00001 -0.00001 -0.00011 -0.00012 1.89055 A30 1.87086 0.00001 0.00003 0.00009 0.00013 1.87099 A31 1.89609 -0.00001 -0.00001 -0.00015 -0.00017 1.89592 A32 1.89394 0.00001 0.00007 0.00013 0.00020 1.89414 A33 1.98637 0.00002 -0.00017 0.00015 -0.00002 1.98635 A34 1.87602 -0.00001 0.00011 -0.00017 -0.00006 1.87596 A35 1.90427 -0.00001 0.00013 -0.00016 -0.00002 1.90424 A36 1.90408 0.00001 -0.00011 0.00018 0.00007 1.90415 D1 -0.20023 0.00068 0.00008 0.00063 0.00071 -0.19952 D2 -2.95353 -0.00063 -0.00071 0.00112 0.00041 -2.95312 D3 2.96562 0.00067 -0.00000 0.00056 0.00055 2.96617 D4 0.21232 -0.00063 -0.00079 0.00104 0.00025 0.21258 D5 2.17702 0.00000 0.00435 0.00014 0.00449 2.18151 D6 -2.07152 -0.00001 0.00452 -0.00008 0.00444 -2.06708 D7 0.05185 0.00002 0.00431 0.00035 0.00466 0.05651 D8 -0.94052 0.00000 0.00428 0.00006 0.00433 -0.93618 D9 1.09413 -0.00001 0.00444 -0.00015 0.00428 1.09841 D10 -3.06568 0.00001 0.00423 0.00027 0.00450 -3.06118 D11 1.41372 -0.00249 -0.00000 0.00000 -0.00000 1.41372 D12 -1.78896 -0.00164 0.00081 -0.00017 0.00064 -1.78832 D13 -2.11487 -0.00110 0.00089 -0.00064 0.00025 -2.11462 D14 0.96564 -0.00025 0.00169 -0.00081 0.00089 0.96653 D15 3.09530 0.00048 0.00035 0.00017 0.00052 3.09581 D16 -0.06421 0.00052 0.00020 0.00086 0.00106 -0.06315 D17 0.01599 -0.00038 -0.00048 0.00034 -0.00014 0.01585 D18 3.13966 -0.00034 -0.00063 0.00103 0.00041 3.14007 D19 -3.08668 -0.00046 -0.00038 -0.00010 -0.00047 -3.08715 D20 0.06539 -0.00051 -0.00048 -0.00005 -0.00053 0.06486 D21 -0.00659 0.00040 0.00043 -0.00025 0.00018 -0.00642 D22 -3.13771 0.00035 0.00033 -0.00020 0.00012 -3.13758 D23 -0.01522 0.00015 0.00023 -0.00018 0.00006 -0.01516 D24 3.13481 0.00010 0.00010 -0.00004 0.00006 3.13488 D25 -3.13897 0.00010 0.00038 -0.00087 -0.00049 -3.13947 D26 0.01106 0.00006 0.00025 -0.00074 -0.00049 0.01057 D27 3.01334 -0.00002 0.00240 -0.00028 0.00213 3.01547 D28 -1.16992 -0.00003 0.00230 -0.00030 0.00200 -1.16792 D29 0.90766 -0.00001 0.00237 -0.00007 0.00230 0.90996 D30 -0.14675 0.00003 0.00225 0.00044 0.00270 -0.14406 D31 1.95317 0.00001 0.00215 0.00042 0.00257 1.95574 D32 -2.25243 0.00004 0.00222 0.00065 0.00287 -2.24956 D33 0.00488 0.00008 0.00007 -0.00008 -0.00000 0.00487 D34 -3.13560 -0.00002 -0.00004 -0.00000 -0.00004 -3.13564 D35 3.13797 0.00013 0.00020 -0.00021 -0.00001 3.13796 D36 -0.00250 0.00002 0.00009 -0.00014 -0.00005 -0.00255 D37 0.00507 -0.00008 -0.00013 0.00017 0.00004 0.00510 D38 3.13895 -0.00013 -0.00018 0.00011 -0.00007 3.13889 D39 -3.13765 0.00003 -0.00002 0.00010 0.00008 -3.13757 D40 -0.00376 -0.00003 -0.00007 0.00004 -0.00003 -0.00378 D41 -0.00419 -0.00016 -0.00011 -0.00001 -0.00012 -0.00432 D42 3.12679 -0.00011 -0.00001 -0.00006 -0.00007 3.12673 D43 -3.13812 -0.00011 -0.00007 0.00005 -0.00002 -3.13815 D44 -0.00714 -0.00005 0.00003 -0.00000 0.00003 -0.00710 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.009931 0.001800 NO RMS Displacement 0.001962 0.001200 NO Predicted change in Energy=-1.835194D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288211 -0.510112 0.234859 2 7 0 0.161748 0.409082 1.154181 3 6 0 1.215009 0.137214 2.087692 4 6 0 2.553959 0.226499 1.684392 5 6 0 3.537805 0.005691 2.649673 6 6 0 3.213900 -0.275563 3.971984 7 6 0 1.881187 -0.347957 4.358003 8 6 0 0.885584 -0.143204 3.410925 9 1 0 -0.159365 -0.209639 3.691928 10 1 0 1.615910 -0.568805 5.384697 11 1 0 4.001746 -0.436568 4.698197 12 1 0 4.579899 0.064096 2.355791 13 6 0 2.923848 0.526922 0.257552 14 1 0 3.998805 0.682089 0.160435 15 1 0 2.632626 -0.298736 -0.396285 16 1 0 2.413368 1.422242 -0.105651 17 8 0 0.299352 -1.549292 0.002835 18 6 0 -1.558902 -0.124314 -0.500314 19 1 0 -1.368097 -0.169486 -1.572946 20 1 0 -2.329116 -0.863345 -0.272856 21 1 0 -1.930960 0.869177 -0.245304 22 1 0 -0.473006 1.154009 1.399068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375694 0.000000 3 C 2.472183 1.433427 0.000000 4 C 3.274397 2.457058 1.401218 0.000000 5 C 4.553655 3.714428 2.393429 1.395878 0.000000 6 C 5.126977 4.210033 2.777860 2.433242 1.390153 7 C 4.661856 3.714035 2.415264 2.816171 2.405793 8 C 3.405849 2.433485 1.392157 2.429212 2.763322 9 H 3.472494 2.631747 2.140744 3.403315 3.847301 10 H 5.490897 4.579095 3.395501 3.899321 3.391767 11 H 6.191165 5.293463 3.861330 3.408631 2.146459 12 H 5.341026 4.591616 3.376345 2.140463 1.084314 13 C 3.375392 2.906376 2.534051 1.504308 2.524057 14 H 4.450325 3.973043 3.429392 2.148857 2.620370 15 H 2.995715 3.001697 2.893065 2.147388 3.192159 16 H 3.338932 2.771906 2.810358 2.157272 3.295874 17 O 1.216126 2.275910 2.833612 3.326307 4.462208 18 C 1.517886 2.445916 3.802730 4.670293 5.992974 19 H 2.133152 3.179998 4.490742 5.113666 6.475265 20 H 2.132567 3.140049 4.374257 5.372430 6.611895 21 H 2.198095 2.559234 3.984440 4.924558 6.247711 22 H 2.039321 1.008860 2.087455 3.178711 4.355370 6 7 8 9 10 6 C 0.000000 7 C 1.389379 0.000000 8 C 2.398616 1.389283 0.000000 9 H 3.385512 2.150963 1.084111 0.000000 10 H 2.152979 1.083165 2.147158 2.479126 0.000000 11 H 1.083517 2.149500 3.384316 4.287064 2.486158 12 H 2.143222 3.385511 3.847628 4.931614 4.284864 13 C 3.811183 4.320446 3.814098 4.673721 5.403604 14 H 4.007628 4.812990 4.575908 5.527839 5.876720 15 H 4.406834 4.813557 4.191800 4.951428 5.875916 16 H 4.488931 4.831255 4.141382 4.868634 5.894415 17 O 5.086365 4.786742 3.733072 3.951519 5.626643 18 C 6.542474 5.957137 4.612338 4.420507 6.701519 19 H 7.193899 6.765046 5.469802 5.401995 7.581065 20 H 7.006366 6.279899 4.941977 4.566691 6.903469 21 H 6.750225 6.099535 4.725024 4.450191 6.807716 22 H 4.717716 4.068590 2.752471 2.686097 4.818391 11 12 13 14 15 11 H 0.000000 12 H 2.464100 0.000000 13 C 4.670065 2.712807 0.000000 14 H 4.673616 2.353545 1.090432 0.000000 15 H 5.277047 3.390787 1.092713 1.771553 0.000000 16 H 5.390276 3.549242 1.092752 1.769814 1.759065 17 O 6.082129 5.144172 3.356117 4.323176 2.677191 18 C 7.618584 6.773309 4.592768 5.654643 4.196445 19 H 8.260374 7.132194 4.717679 5.703808 4.172172 20 H 8.060602 7.450128 5.459652 6.528299 4.995287 21 H 7.831997 7.057276 4.892767 5.946574 4.713081 22 H 5.782525 5.256907 3.637982 4.664120 3.870233 16 17 18 19 20 16 H 0.000000 17 O 3.648404 0.000000 18 C 4.280949 2.395169 0.000000 19 H 4.357296 2.677188 1.090407 0.000000 20 H 5.267164 2.730453 1.091390 1.759327 0.000000 21 H 4.381617 3.299222 1.091091 1.777152 1.777897 22 H 3.266080 3.139083 2.533956 3.374269 3.210948 21 22 21 H 0.000000 22 H 2.216015 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2098684 0.7539893 0.6297474 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.1703586726 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.04D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000255 -0.000450 0.000190 Rot= 1.000000 -0.000006 -0.000014 -0.000047 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725879370 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001717560 0.000842889 -0.001689496 2 7 -0.002605268 -0.002442314 0.002265285 3 6 0.000975446 0.003935711 0.000058071 4 6 -0.000060856 -0.002335391 -0.000649929 5 6 0.000011035 -0.000000726 0.000022429 6 6 0.000018966 0.000003641 -0.000023834 7 6 -0.000026210 0.000001942 -0.000006437 8 6 0.000005196 -0.000009514 0.000018898 9 1 -0.000000666 -0.000000632 -0.000004752 10 1 0.000007843 0.000000728 0.000001762 11 1 -0.000004119 -0.000003741 0.000004903 12 1 -0.000002093 -0.000000060 -0.000002948 13 6 -0.000014533 0.000009550 0.000004418 14 1 0.000006611 -0.000000630 -0.000002431 15 1 0.000011269 0.000002742 -0.000001405 16 1 0.000006814 0.000001455 0.000007571 17 8 -0.000025914 0.000006385 0.000004856 18 6 -0.000002213 0.000008274 0.000022254 19 1 -0.000004961 -0.000003875 -0.000007112 20 1 0.000002658 -0.000004761 -0.000010847 21 1 -0.000001587 -0.000001038 -0.000007631 22 1 -0.000014978 -0.000010636 -0.000003623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003935711 RMS 0.000841437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490040 RMS 0.000366409 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 10 out of 41 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= -2.02D-07 DEPred=-1.84D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.27D-02 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00015 0.00150 0.00521 0.01648 0.01860 Eigenvalues --- 0.01926 0.02035 0.02196 0.02215 0.02241 Eigenvalues --- 0.02259 0.02370 0.02505 0.04559 0.06553 Eigenvalues --- 0.06790 0.07071 0.07280 0.14574 0.14729 Eigenvalues --- 0.15377 0.15689 0.15796 0.15973 0.16034 Eigenvalues --- 0.16160 0.16259 0.16567 0.16580 0.17751 Eigenvalues --- 0.21172 0.22000 0.23359 0.24039 0.25869 Eigenvalues --- 0.26216 0.28040 0.31586 0.32460 0.33430 Eigenvalues --- 0.34301 0.34588 0.34780 0.34820 0.35033 Eigenvalues --- 0.35527 0.35613 0.35639 0.36321 0.37177 Eigenvalues --- 0.41607 0.43587 0.46593 0.47017 0.47247 Eigenvalues --- 0.47914 0.49800 0.51985 0.951331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.94776814D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24113 -0.07047 -0.20626 0.03560 Iteration 1 RMS(Cart)= 0.00083299 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59969 0.00001 0.00007 -0.00003 0.00004 2.59973 R2 2.29814 -0.00002 -0.00002 -0.00001 -0.00004 2.29811 R3 2.86839 0.00001 0.00001 0.00001 0.00002 2.86840 R4 2.70878 0.00001 -0.00005 0.00004 -0.00001 2.70877 R5 1.90647 0.00000 0.00000 -0.00000 -0.00000 1.90647 R6 2.64792 -0.00001 0.00003 -0.00005 -0.00002 2.64789 R7 2.63079 -0.00000 0.00002 0.00002 0.00003 2.63083 R8 2.63783 0.00001 -0.00003 0.00006 0.00003 2.63786 R9 2.84273 -0.00000 0.00002 -0.00003 -0.00001 2.84272 R10 2.62701 -0.00001 0.00002 -0.00006 -0.00004 2.62697 R11 2.04906 -0.00000 0.00001 -0.00001 -0.00000 2.04905 R12 2.62555 0.00002 -0.00003 0.00005 0.00002 2.62557 R13 2.04755 0.00000 -0.00000 0.00000 0.00000 2.04755 R14 2.62536 -0.00001 0.00002 -0.00005 -0.00003 2.62533 R15 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R16 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R17 2.06062 0.00001 0.00000 0.00001 0.00001 2.06063 R18 2.06493 -0.00000 -0.00001 0.00000 -0.00001 2.06492 R19 2.06500 -0.00001 0.00001 -0.00001 -0.00001 2.06500 R20 2.06057 0.00001 0.00005 0.00001 0.00006 2.06063 R21 2.06243 -0.00000 -0.00005 0.00001 -0.00004 2.06239 R22 2.06186 -0.00000 0.00000 -0.00001 -0.00001 2.06186 A1 2.14173 0.00001 0.00007 -0.00002 0.00005 2.14178 A2 2.01269 0.00001 -0.00017 0.00015 -0.00002 2.01267 A3 2.12850 -0.00002 0.00010 -0.00013 -0.00003 2.12847 A4 2.15173 0.00017 0.00004 0.00004 0.00008 2.15181 A5 2.03732 0.00039 -0.00014 -0.00005 -0.00019 2.03713 A6 2.03116 -0.00012 0.00006 -0.00000 0.00006 2.03122 A7 2.09741 0.00002 0.00005 0.00000 0.00006 2.09746 A8 2.07525 -0.00002 0.00002 -0.00004 -0.00003 2.07523 A9 2.10891 0.00004 -0.00007 0.00005 -0.00002 2.10889 A10 2.05374 -0.00003 0.00002 -0.00002 0.00001 2.05374 A11 2.11845 0.00004 0.00005 0.00003 0.00008 2.11853 A12 2.11087 -0.00001 -0.00007 -0.00001 -0.00008 2.11078 A13 2.12416 -0.00000 0.00003 -0.00002 0.00001 2.12417 A14 2.07309 -0.00000 -0.00000 -0.00002 -0.00002 2.07307 A15 2.08590 0.00000 -0.00002 0.00004 0.00001 2.08592 A16 2.09245 0.00001 -0.00002 0.00002 -0.00001 2.09245 A17 2.09229 0.00000 -0.00003 0.00006 0.00003 2.09232 A18 2.09845 -0.00001 0.00005 -0.00008 -0.00003 2.09842 A19 2.08326 -0.00000 -0.00001 0.00001 -0.00000 2.08325 A20 2.10470 -0.00001 0.00005 -0.00008 -0.00003 2.10467 A21 2.09521 0.00001 -0.00004 0.00008 0.00003 2.09524 A22 2.10373 -0.00002 0.00005 -0.00003 0.00002 2.10375 A23 2.07921 0.00001 0.00002 -0.00005 -0.00003 2.07918 A24 2.10019 0.00002 -0.00007 0.00009 0.00001 2.10021 A25 1.93402 -0.00000 -0.00007 0.00003 -0.00004 1.93398 A26 1.92956 0.00001 0.00003 0.00007 0.00010 1.92966 A27 1.94338 -0.00000 0.00004 -0.00006 -0.00002 1.94336 A28 1.89332 -0.00001 -0.00001 -0.00007 -0.00008 1.89324 A29 1.89055 -0.00000 -0.00004 0.00000 -0.00004 1.89051 A30 1.87099 0.00000 0.00005 0.00002 0.00007 1.87106 A31 1.89592 0.00000 -0.00003 -0.00001 -0.00005 1.89587 A32 1.89414 0.00000 0.00011 -0.00006 0.00005 1.89418 A33 1.98635 0.00001 -0.00012 0.00020 0.00008 1.98643 A34 1.87596 -0.00001 0.00009 -0.00018 -0.00009 1.87588 A35 1.90424 -0.00001 -0.00013 -0.00001 -0.00015 1.90410 A36 1.90415 0.00000 0.00009 0.00005 0.00014 1.90430 D1 -0.19952 0.00066 0.00028 0.00013 0.00041 -0.19912 D2 -2.95312 -0.00064 0.00037 0.00017 0.00055 -2.95257 D3 2.96617 0.00065 0.00047 0.00008 0.00055 2.96672 D4 0.21258 -0.00064 0.00056 0.00013 0.00069 0.21327 D5 2.18151 0.00001 -0.00287 0.00013 -0.00274 2.17877 D6 -2.06708 -0.00000 -0.00273 -0.00012 -0.00284 -2.06993 D7 0.05651 0.00001 -0.00260 0.00003 -0.00257 0.05394 D8 -0.93618 0.00000 -0.00269 0.00009 -0.00260 -0.93878 D9 1.09841 -0.00001 -0.00254 -0.00016 -0.00270 1.09571 D10 -3.06118 -0.00000 -0.00242 -0.00002 -0.00243 -3.06362 D11 1.41372 -0.00249 -0.00000 0.00000 -0.00000 1.41372 D12 -1.78832 -0.00165 0.00006 0.00011 0.00017 -1.78815 D13 -2.11462 -0.00109 -0.00014 -0.00006 -0.00019 -2.11481 D14 0.96653 -0.00026 -0.00007 0.00005 -0.00002 0.96651 D15 3.09581 0.00047 0.00019 -0.00000 0.00019 3.09600 D16 -0.06315 0.00050 0.00049 -0.00004 0.00045 -0.06270 D17 0.01585 -0.00038 0.00012 -0.00011 0.00001 0.01586 D18 3.14007 -0.00035 0.00042 -0.00015 0.00027 3.14034 D19 -3.08715 -0.00045 -0.00020 0.00005 -0.00015 -3.08730 D20 0.06486 -0.00050 -0.00012 -0.00004 -0.00016 0.06470 D21 -0.00642 0.00040 -0.00013 0.00016 0.00003 -0.00638 D22 -3.13758 0.00034 -0.00005 0.00007 0.00002 -3.13757 D23 -0.01516 0.00015 -0.00008 0.00007 -0.00001 -0.01517 D24 3.13488 0.00010 -0.00000 -0.00001 -0.00001 3.13487 D25 -3.13947 0.00011 -0.00037 0.00010 -0.00026 -3.13973 D26 0.01057 0.00006 -0.00030 0.00003 -0.00027 0.01030 D27 3.01547 -0.00002 0.00028 0.00002 0.00030 3.01577 D28 -1.16792 -0.00002 0.00024 0.00000 0.00024 -1.16768 D29 0.90996 -0.00001 0.00035 0.00004 0.00039 0.91035 D30 -0.14406 0.00002 0.00058 -0.00002 0.00057 -0.14349 D31 1.95574 0.00001 0.00055 -0.00004 0.00051 1.95625 D32 -2.24956 0.00002 0.00066 -0.00000 0.00066 -2.24891 D33 0.00487 0.00008 0.00003 -0.00008 -0.00005 0.00483 D34 -3.13564 -0.00002 -0.00001 -0.00001 -0.00003 -3.13567 D35 3.13796 0.00013 -0.00004 0.00000 -0.00004 3.13792 D36 -0.00255 0.00003 -0.00008 0.00006 -0.00002 -0.00257 D37 0.00510 -0.00008 -0.00003 0.00012 0.00009 0.00519 D38 3.13889 -0.00013 -0.00002 0.00007 0.00006 3.13895 D39 -3.13757 0.00003 0.00001 0.00006 0.00007 -3.13750 D40 -0.00378 -0.00002 0.00002 0.00001 0.00004 -0.00375 D41 -0.00432 -0.00016 0.00008 -0.00016 -0.00009 -0.00440 D42 3.12673 -0.00010 0.00000 -0.00007 -0.00007 3.12666 D43 -3.13815 -0.00011 0.00007 -0.00012 -0.00005 -3.13820 D44 -0.00710 -0.00005 -0.00001 -0.00002 -0.00003 -0.00714 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004340 0.001800 NO RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-3.793392D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288544 -0.510457 0.235213 2 7 0 0.161646 0.408925 1.154266 3 6 0 1.214997 0.137282 2.087730 4 6 0 2.553916 0.226362 1.684326 5 6 0 3.537824 0.005545 2.649565 6 6 0 3.214004 -0.275512 3.971918 7 6 0 1.881302 -0.347646 4.358070 8 6 0 0.885660 -0.142939 3.411046 9 1 0 -0.159279 -0.209233 3.692121 10 1 0 1.616115 -0.568289 5.384830 11 1 0 4.001869 -0.436556 4.698103 12 1 0 4.579894 0.063788 2.355571 13 6 0 2.923850 0.526898 0.257525 14 1 0 3.998890 0.681548 0.160405 15 1 0 2.632268 -0.298448 -0.396540 16 1 0 2.413850 1.422597 -0.105410 17 8 0 0.298611 -1.549941 0.003614 18 6 0 -1.558898 -0.124342 -0.500395 19 1 0 -1.367024 -0.167345 -1.572958 20 1 0 -2.328679 -0.864470 -0.275153 21 1 0 -1.932004 0.868403 -0.244030 22 1 0 -0.473177 1.153830 1.399037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375715 0.000000 3 C 2.472250 1.433420 0.000000 4 C 3.274509 2.457082 1.401205 0.000000 5 C 4.553729 3.714460 2.393437 1.395894 0.000000 6 C 5.126988 4.210049 2.777876 2.433243 1.390134 7 C 4.661833 3.714024 2.415277 2.816168 2.405784 8 C 3.405839 2.433476 1.392175 2.429203 2.763309 9 H 3.472415 2.631696 2.140742 3.403295 3.847288 10 H 5.490868 4.579094 3.395526 3.899317 3.391744 11 H 6.191163 5.293481 3.861346 3.408648 2.146462 12 H 5.341102 4.591642 3.376340 2.140464 1.084313 13 C 3.375808 2.906516 2.534094 1.504305 2.524010 14 H 4.450681 3.973226 3.429412 2.148831 2.620205 15 H 2.995864 3.001557 2.893114 2.147456 3.192365 16 H 3.340008 2.772497 2.810542 2.157256 3.295640 17 O 1.216107 2.275943 2.833730 3.326627 4.462409 18 C 1.517894 2.445925 3.802806 4.670251 5.992970 19 H 2.133149 3.179098 4.490018 5.112600 6.474344 20 H 2.132592 3.141097 4.375426 5.373007 6.612621 21 H 2.198156 2.559243 3.984377 4.924861 6.247915 22 H 2.039222 1.008859 2.087486 3.178818 4.355515 6 7 8 9 10 6 C 0.000000 7 C 1.389392 0.000000 8 C 2.398612 1.389267 0.000000 9 H 3.385516 2.150957 1.084110 0.000000 10 H 2.152972 1.083164 2.147164 2.479155 0.000000 11 H 1.083518 2.149496 3.384300 4.287054 2.486116 12 H 2.143213 3.385510 3.847614 4.931599 4.284848 13 C 3.811137 4.320440 3.814131 4.673759 5.403597 14 H 4.007448 4.812879 4.575876 5.527827 5.876591 15 H 4.407082 4.813801 4.191960 4.951549 5.876190 16 H 4.488700 4.831151 4.141465 4.868789 5.894298 17 O 5.086367 4.786618 3.732945 3.951234 5.626451 18 C 6.542556 5.957308 4.612546 4.420784 6.701766 19 H 7.193273 6.764704 5.469504 5.401987 7.580942 20 H 7.007554 6.281544 4.943747 4.568905 6.905398 21 H 6.750123 6.099132 4.724577 4.449398 6.807151 22 H 4.717843 4.068646 2.752495 2.686020 4.818442 11 12 13 14 15 11 H 0.000000 12 H 2.464125 0.000000 13 C 4.670021 2.712701 0.000000 14 H 4.673421 2.353284 1.090440 0.000000 15 H 5.277335 3.390955 1.092710 1.771507 0.000000 16 H 5.389990 3.548878 1.092749 1.769792 1.759107 17 O 6.082103 5.144435 3.357024 4.323909 2.678117 18 C 7.618661 6.773235 4.592776 5.654655 4.196066 19 H 8.259764 7.131101 4.716380 5.702473 4.170789 20 H 8.061775 7.450554 5.459735 6.528247 4.994608 21 H 7.831887 7.057631 4.893619 5.947604 4.713531 22 H 5.782664 5.257060 3.638116 4.664402 3.870012 16 17 18 19 20 16 H 0.000000 17 O 3.649946 0.000000 18 C 4.281561 2.395140 0.000000 19 H 4.356217 2.677964 1.090439 0.000000 20 H 5.267928 2.729511 1.091369 1.759279 0.000000 21 H 4.383240 3.299297 1.091088 1.777083 1.777968 22 H 3.266577 3.138987 2.533842 3.373013 3.212371 21 22 21 H 0.000000 22 H 2.215697 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2097615 0.7539486 0.6297398 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.1632063539 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.04D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000281 -0.000365 0.000254 Rot= 1.000000 0.000061 -0.000024 0.000030 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725879413 A.U. after 9 cycles NFock= 9 Conv=0.99D-09 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001707799 0.000852500 -0.001672670 2 7 -0.002613065 -0.002431169 0.002245922 3 6 0.000962780 0.003908004 0.000068387 4 6 -0.000048145 -0.002319417 -0.000640821 5 6 0.000005869 -0.000001554 0.000011168 6 6 0.000009574 0.000002619 -0.000011287 7 6 -0.000013483 -0.000000850 -0.000004726 8 6 0.000000916 -0.000004155 0.000008488 9 1 -0.000000379 -0.000001445 -0.000003284 10 1 0.000004572 -0.000000443 0.000001298 11 1 -0.000002549 -0.000002218 0.000002784 12 1 -0.000001476 0.000000521 -0.000001910 13 6 -0.000008842 0.000003581 -0.000000843 14 1 0.000002137 -0.000000060 -0.000001405 15 1 0.000003856 0.000001659 -0.000001303 16 1 0.000001418 0.000000234 0.000003478 17 8 -0.000005643 -0.000004631 -0.000003460 18 6 0.000003229 0.000006695 0.000000811 19 1 -0.000002898 -0.000003385 0.000001591 20 1 0.000000327 -0.000004141 -0.000003048 21 1 -0.000003509 -0.000002022 -0.000001403 22 1 -0.000002489 -0.000000324 0.000002232 ------------------------------------------------------------------- Cartesian Forces: Max 0.003908004 RMS 0.000836858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002493961 RMS 0.000366896 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 10 out of 41 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= -4.33D-08 DEPred=-3.79D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.75D-03 DXMaxT set to 1.11D+00 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00015 0.00147 0.00520 0.01622 0.01867 Eigenvalues --- 0.01908 0.02083 0.02196 0.02218 0.02240 Eigenvalues --- 0.02255 0.02429 0.02495 0.04511 0.06419 Eigenvalues --- 0.06776 0.07031 0.07214 0.14152 0.14777 Eigenvalues --- 0.15587 0.15679 0.15804 0.15966 0.16041 Eigenvalues --- 0.16145 0.16223 0.16394 0.16582 0.17801 Eigenvalues --- 0.21554 0.22036 0.23756 0.24080 0.24920 Eigenvalues --- 0.26202 0.28078 0.31564 0.32473 0.33430 Eigenvalues --- 0.34359 0.34639 0.34794 0.34841 0.35013 Eigenvalues --- 0.35520 0.35616 0.35634 0.36323 0.37529 Eigenvalues --- 0.41786 0.43581 0.46596 0.46971 0.47253 Eigenvalues --- 0.47890 0.49823 0.52493 0.954921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.76482584D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.34398 -0.40330 0.08356 -0.02425 0.00000 Iteration 1 RMS(Cart)= 0.00042249 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59973 0.00000 0.00001 -0.00001 -0.00000 2.59972 R2 2.29811 0.00000 -0.00001 0.00001 0.00000 2.29811 R3 2.86840 0.00000 0.00000 -0.00000 0.00000 2.86841 R4 2.70877 0.00000 -0.00000 0.00001 0.00000 2.70878 R5 1.90647 0.00000 -0.00000 0.00000 0.00000 1.90647 R6 2.64789 -0.00002 -0.00001 -0.00001 -0.00002 2.64787 R7 2.63083 -0.00001 0.00001 0.00000 0.00001 2.63084 R8 2.63786 0.00001 0.00001 0.00001 0.00002 2.63788 R9 2.84272 0.00000 -0.00000 0.00000 0.00000 2.84272 R10 2.62697 0.00001 -0.00001 -0.00001 -0.00002 2.62695 R11 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R12 2.62557 0.00002 0.00001 0.00001 0.00002 2.62559 R13 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R14 2.62533 -0.00001 -0.00001 -0.00001 -0.00002 2.62532 R15 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R16 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R17 2.06063 0.00000 0.00000 0.00000 0.00001 2.06064 R18 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R19 2.06500 -0.00000 -0.00000 -0.00000 -0.00001 2.06499 R20 2.06063 -0.00000 0.00002 -0.00001 0.00002 2.06065 R21 2.06239 0.00000 -0.00002 0.00001 -0.00001 2.06238 R22 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06185 A1 2.14178 0.00000 0.00001 0.00001 0.00003 2.14181 A2 2.01267 0.00001 -0.00001 0.00005 0.00004 2.01270 A3 2.12847 -0.00001 -0.00000 -0.00006 -0.00006 2.12841 A4 2.15181 0.00015 0.00002 -0.00001 0.00001 2.15182 A5 2.03713 0.00042 -0.00005 0.00002 -0.00003 2.03710 A6 2.03122 -0.00012 0.00001 -0.00001 -0.00000 2.03122 A7 2.09746 -0.00000 0.00001 -0.00002 -0.00001 2.09746 A8 2.07523 -0.00000 -0.00000 -0.00000 -0.00001 2.07522 A9 2.10889 0.00005 -0.00001 0.00002 0.00002 2.10891 A10 2.05374 -0.00003 0.00000 -0.00001 -0.00001 2.05374 A11 2.11853 0.00002 0.00002 -0.00001 0.00001 2.11854 A12 2.11078 0.00001 -0.00002 0.00001 -0.00001 2.11078 A13 2.12417 -0.00000 0.00000 -0.00001 -0.00001 2.12416 A14 2.07307 -0.00000 -0.00000 -0.00001 -0.00001 2.07306 A15 2.08592 0.00000 0.00000 0.00001 0.00002 2.08594 A16 2.09245 0.00001 -0.00000 0.00001 0.00001 2.09245 A17 2.09232 -0.00000 0.00001 0.00002 0.00003 2.09235 A18 2.09842 -0.00001 -0.00001 -0.00003 -0.00004 2.09838 A19 2.08325 -0.00000 -0.00000 0.00000 0.00000 2.08325 A20 2.10467 -0.00000 -0.00001 -0.00002 -0.00003 2.10463 A21 2.09524 0.00001 0.00001 0.00002 0.00003 2.09527 A22 2.10375 -0.00003 0.00000 -0.00002 -0.00001 2.10373 A23 2.07918 0.00001 -0.00001 -0.00001 -0.00002 2.07917 A24 2.10021 0.00002 0.00000 0.00002 0.00003 2.10024 A25 1.93398 0.00000 -0.00001 0.00000 -0.00001 1.93398 A26 1.92966 0.00000 0.00003 0.00000 0.00003 1.92969 A27 1.94336 -0.00000 -0.00001 -0.00001 -0.00001 1.94335 A28 1.89324 -0.00000 -0.00002 -0.00001 -0.00003 1.89321 A29 1.89051 0.00000 -0.00001 0.00000 -0.00000 1.89050 A30 1.87106 0.00000 0.00002 0.00001 0.00003 1.87109 A31 1.89587 0.00000 -0.00001 -0.00001 -0.00002 1.89585 A32 1.89418 -0.00000 0.00001 -0.00004 -0.00003 1.89415 A33 1.98643 0.00001 0.00001 0.00008 0.00009 1.98652 A34 1.87588 -0.00000 -0.00001 -0.00005 -0.00006 1.87581 A35 1.90410 -0.00000 -0.00006 0.00002 -0.00003 1.90406 A36 1.90430 -0.00000 0.00005 0.00001 0.00005 1.90435 D1 -0.19912 0.00065 0.00011 -0.00003 0.00008 -0.19904 D2 -2.95257 -0.00065 0.00016 -0.00002 0.00014 -2.95243 D3 2.96672 0.00065 0.00019 -0.00005 0.00014 2.96686 D4 0.21327 -0.00065 0.00023 -0.00004 0.00020 0.21346 D5 2.17877 0.00000 -0.00140 0.00006 -0.00134 2.17743 D6 -2.06993 -0.00000 -0.00141 -0.00003 -0.00144 -2.07137 D7 0.05394 0.00000 -0.00133 -0.00001 -0.00134 0.05260 D8 -0.93878 0.00000 -0.00132 0.00004 -0.00128 -0.94007 D9 1.09571 -0.00000 -0.00133 -0.00006 -0.00139 1.09432 D10 -3.06362 -0.00000 -0.00125 -0.00003 -0.00128 -3.06490 D11 1.41372 -0.00249 -0.00000 0.00000 -0.00000 1.41371 D12 -1.78815 -0.00166 0.00005 0.00000 0.00006 -1.78809 D13 -2.11481 -0.00109 -0.00006 -0.00001 -0.00007 -2.11488 D14 0.96651 -0.00026 -0.00000 -0.00001 -0.00001 0.96650 D15 3.09600 0.00046 0.00006 0.00000 0.00006 3.09606 D16 -0.06270 0.00049 0.00012 -0.00001 0.00011 -0.06259 D17 0.01586 -0.00038 0.00001 -0.00000 0.00000 0.01586 D18 3.14034 -0.00035 0.00007 -0.00002 0.00005 3.14039 D19 -3.08730 -0.00044 -0.00005 0.00001 -0.00004 -3.08734 D20 0.06470 -0.00050 -0.00005 0.00001 -0.00004 0.06466 D21 -0.00638 0.00040 0.00001 0.00001 0.00002 -0.00637 D22 -3.13757 0.00034 0.00001 0.00001 0.00002 -3.13755 D23 -0.01517 0.00015 -0.00000 -0.00001 -0.00001 -0.01518 D24 3.13487 0.00010 -0.00000 -0.00001 -0.00001 3.13485 D25 -3.13973 0.00012 -0.00007 0.00001 -0.00006 -3.13979 D26 0.01030 0.00007 -0.00007 0.00001 -0.00006 0.01024 D27 3.01577 -0.00001 0.00008 0.00003 0.00010 3.01587 D28 -1.16768 -0.00002 0.00006 0.00002 0.00007 -1.16760 D29 0.91035 -0.00001 0.00010 0.00002 0.00012 0.91047 D30 -0.14349 0.00002 0.00014 0.00001 0.00015 -0.14334 D31 1.95625 0.00001 0.00012 0.00000 0.00012 1.95637 D32 -2.24891 0.00002 0.00017 0.00001 0.00017 -2.24873 D33 0.00483 0.00008 -0.00001 0.00001 0.00000 0.00483 D34 -3.13567 -0.00002 -0.00001 -0.00000 -0.00001 -3.13568 D35 3.13792 0.00013 -0.00001 0.00001 0.00001 3.13793 D36 -0.00257 0.00003 -0.00001 -0.00000 -0.00001 -0.00258 D37 0.00519 -0.00008 0.00002 -0.00000 0.00001 0.00521 D38 3.13895 -0.00013 0.00001 0.00001 0.00002 3.13897 D39 -3.13750 0.00003 0.00002 0.00001 0.00003 -3.13747 D40 -0.00375 -0.00002 0.00001 0.00002 0.00004 -0.00371 D41 -0.00440 -0.00016 -0.00002 -0.00001 -0.00003 -0.00443 D42 3.12666 -0.00010 -0.00002 -0.00001 -0.00003 3.12663 D43 -3.13820 -0.00011 -0.00001 -0.00002 -0.00003 -3.13823 D44 -0.00714 -0.00005 -0.00001 -0.00002 -0.00003 -0.00717 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002119 0.001800 NO RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-5.376721D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288632 -0.510504 0.235351 2 7 0 0.161639 0.408937 1.154303 3 6 0 1.215005 0.137336 2.087765 4 6 0 2.553904 0.226314 1.684306 5 6 0 3.537838 0.005473 2.649527 6 6 0 3.214037 -0.275488 3.971896 7 6 0 1.881334 -0.347508 4.358102 8 6 0 0.885678 -0.142802 3.411106 9 1 0 -0.159262 -0.209026 3.692189 10 1 0 1.616203 -0.568059 5.384897 11 1 0 4.001890 -0.436566 4.698087 12 1 0 4.579898 0.063624 2.355482 13 6 0 2.923818 0.526824 0.257494 14 1 0 3.998884 0.681287 0.160330 15 1 0 2.632093 -0.298445 -0.396601 16 1 0 2.413967 1.422634 -0.105370 17 8 0 0.298391 -1.550088 0.003865 18 6 0 -1.558887 -0.124349 -0.500411 19 1 0 -1.366525 -0.166223 -1.572939 20 1 0 -2.328315 -0.865169 -0.276267 21 1 0 -1.932692 0.867939 -0.243305 22 1 0 -0.473177 1.153858 1.399046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375713 0.000000 3 C 2.472258 1.433423 0.000000 4 C 3.274505 2.457069 1.401195 0.000000 5 C 4.553719 3.714459 2.393432 1.395904 0.000000 6 C 5.126958 4.210036 2.777859 2.433239 1.390125 7 C 4.661802 3.714013 2.415263 2.816169 2.405791 8 C 3.405823 2.433478 1.392180 2.429211 2.763320 9 H 3.472370 2.631677 2.140737 3.403291 3.847298 10 H 5.490859 4.579105 3.395529 3.899318 3.391735 11 H 6.191128 5.293469 3.861330 3.408658 2.146472 12 H 5.341083 4.591632 3.376330 2.140466 1.084312 13 C 3.375852 2.906509 2.534094 1.504305 2.524015 14 H 4.450707 3.973236 3.429412 2.148830 2.620189 15 H 2.995826 3.001473 2.893116 2.147477 3.192434 16 H 3.340233 2.772605 2.810577 2.157245 3.295587 17 O 1.216107 2.275958 2.833765 3.326684 4.462434 18 C 1.517896 2.445951 3.802843 4.670225 5.992960 19 H 2.133142 3.178669 4.489677 5.112093 6.473907 20 H 2.132568 3.141615 4.375932 5.373197 6.612869 21 H 2.198215 2.559338 3.984428 4.925131 6.248122 22 H 2.039202 1.008860 2.087489 3.178826 4.355541 6 7 8 9 10 6 C 0.000000 7 C 1.389402 0.000000 8 C 2.398613 1.389257 0.000000 9 H 3.385528 2.150965 1.084110 0.000000 10 H 2.152961 1.083164 2.147174 2.479201 0.000000 11 H 1.083518 2.149483 3.384286 4.287049 2.486061 12 H 2.143214 3.385522 3.847624 4.931608 4.284841 13 C 3.811130 4.320441 3.814142 4.673755 5.403599 14 H 4.007423 4.812871 4.575884 5.527826 5.876574 15 H 4.407148 4.813860 4.191996 4.951552 5.876261 16 H 4.488634 4.831116 4.141481 4.868807 5.894262 17 O 5.086341 4.786573 3.732915 3.951155 5.626411 18 C 6.542566 5.957354 4.612614 4.420861 6.701859 19 H 7.192961 6.764518 5.469340 5.401934 7.580871 20 H 7.008015 6.282236 4.944521 4.569897 6.906248 21 H 6.750123 6.098939 4.724355 4.448935 6.806864 22 H 4.717853 4.068641 2.752491 2.685983 4.818456 11 12 13 14 15 11 H 0.000000 12 H 2.464160 0.000000 13 C 4.670035 2.712694 0.000000 14 H 4.673419 2.353248 1.090444 0.000000 15 H 5.277430 3.391017 1.092709 1.771487 0.000000 16 H 5.389929 3.548797 1.092746 1.769789 1.759121 17 O 6.082068 5.144460 3.357195 4.324022 2.678274 18 C 7.618668 6.773192 4.592721 5.654595 4.195879 19 H 8.259463 7.130586 4.715701 5.701764 4.170156 20 H 8.062220 7.450648 5.459619 6.528062 4.994127 21 H 7.831881 7.057935 4.894164 5.948223 4.713938 22 H 5.782677 5.257085 3.638116 4.664448 3.869914 16 17 18 19 20 16 H 0.000000 17 O 3.650298 0.000000 18 C 4.281680 2.395100 0.000000 19 H 4.355496 2.678309 1.090447 0.000000 20 H 5.268063 2.728950 1.091363 1.759239 0.000000 21 H 4.384080 3.299345 1.091086 1.777066 1.777995 22 H 3.266667 3.138976 2.533873 3.372444 3.213204 21 22 21 H 0.000000 22 H 2.215683 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2097505 0.7539423 0.6297413 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.1623392000 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.04D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000081 -0.000079 0.000090 Rot= 1.000000 0.000022 -0.000008 0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725879420 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001701923 0.000846511 -0.001674560 2 7 -0.002616212 -0.002426861 0.002245828 3 6 0.000955498 0.003901935 0.000064653 4 6 -0.000040141 -0.002318101 -0.000634986 5 6 0.000002011 -0.000000027 0.000003594 6 6 0.000003301 -0.000000020 -0.000003690 7 6 -0.000003765 -0.000000623 -0.000001951 8 6 -0.000000044 -0.000001957 0.000002547 9 1 -0.000000037 -0.000001548 -0.000001264 10 1 0.000001685 -0.000001334 0.000000212 11 1 -0.000000442 -0.000000953 0.000000501 12 1 -0.000000359 0.000000692 -0.000000800 13 6 -0.000003478 0.000001343 -0.000000660 14 1 0.000000107 0.000001014 -0.000000293 15 1 0.000000693 0.000001392 -0.000000716 16 1 0.000000006 0.000000751 0.000001276 17 8 0.000001192 -0.000001688 -0.000001048 18 6 0.000001110 0.000001854 -0.000003013 19 1 -0.000000862 -0.000000525 0.000001316 20 1 -0.000000274 -0.000001357 0.000000108 21 1 -0.000001506 -0.000000967 0.000001228 22 1 -0.000000405 0.000000468 0.000001721 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901935 RMS 0.000835899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002494289 RMS 0.000366933 Search for a local minimum. Step number 7 out of a maximum of 112 on scan point 10 out of 41 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= -6.24D-09 DEPred=-5.38D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.34D-03 DXMaxT set to 1.11D+00 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00014 0.00146 0.00512 0.01622 0.01899 Eigenvalues --- 0.01944 0.02077 0.02196 0.02212 0.02241 Eigenvalues --- 0.02257 0.02406 0.02512 0.04466 0.06426 Eigenvalues --- 0.06762 0.06857 0.07098 0.13718 0.14815 Eigenvalues --- 0.15287 0.15688 0.15821 0.15931 0.16032 Eigenvalues --- 0.16103 0.16187 0.16360 0.16582 0.17779 Eigenvalues --- 0.21670 0.21994 0.23505 0.23945 0.24081 Eigenvalues --- 0.26290 0.28139 0.31548 0.32462 0.33412 Eigenvalues --- 0.34351 0.34608 0.34758 0.34800 0.35009 Eigenvalues --- 0.35502 0.35612 0.35630 0.36317 0.36506 Eigenvalues --- 0.41761 0.43585 0.46595 0.46949 0.47254 Eigenvalues --- 0.47926 0.49498 0.52543 0.955271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.41879567D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.33245 -0.33245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00014798 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59972 -0.00000 -0.00000 -0.00000 -0.00001 2.59972 R2 2.29811 0.00000 0.00000 0.00000 0.00000 2.29811 R3 2.86841 0.00000 0.00000 0.00000 0.00000 2.86841 R4 2.70878 0.00000 0.00000 0.00001 0.00001 2.70878 R5 1.90647 0.00000 0.00000 0.00000 0.00000 1.90647 R6 2.64787 -0.00001 -0.00001 -0.00000 -0.00001 2.64787 R7 2.63084 -0.00001 0.00000 -0.00000 0.00000 2.63084 R8 2.63788 0.00000 0.00001 0.00000 0.00001 2.63788 R9 2.84272 0.00000 0.00000 -0.00000 -0.00000 2.84272 R10 2.62695 0.00001 -0.00001 -0.00000 -0.00001 2.62695 R11 2.04905 -0.00000 -0.00000 0.00000 -0.00000 2.04905 R12 2.62559 0.00001 0.00001 0.00000 0.00001 2.62560 R13 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R14 2.62532 -0.00000 -0.00001 -0.00000 -0.00001 2.62531 R15 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R16 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R17 2.06064 0.00000 0.00000 -0.00000 0.00000 2.06064 R18 2.06492 0.00000 -0.00000 0.00000 -0.00000 2.06492 R19 2.06499 -0.00000 -0.00000 0.00000 -0.00000 2.06499 R20 2.06065 -0.00000 0.00001 -0.00000 0.00000 2.06065 R21 2.06238 0.00000 -0.00000 0.00000 -0.00000 2.06238 R22 2.06185 -0.00000 -0.00000 0.00000 -0.00000 2.06185 A1 2.14181 -0.00000 0.00001 -0.00001 -0.00000 2.14181 A2 2.01270 0.00000 0.00001 0.00001 0.00002 2.01272 A3 2.12841 -0.00000 -0.00002 0.00000 -0.00002 2.12839 A4 2.15182 0.00014 0.00000 -0.00001 -0.00000 2.15182 A5 2.03710 0.00042 -0.00001 0.00002 0.00000 2.03710 A6 2.03122 -0.00012 -0.00000 -0.00001 -0.00001 2.03122 A7 2.09746 -0.00000 -0.00000 -0.00000 -0.00001 2.09745 A8 2.07522 -0.00000 -0.00000 -0.00000 -0.00000 2.07522 A9 2.10891 0.00005 0.00001 0.00000 0.00001 2.10892 A10 2.05374 -0.00002 -0.00000 0.00000 -0.00000 2.05374 A11 2.11854 0.00001 0.00000 -0.00001 -0.00000 2.11854 A12 2.11078 0.00001 -0.00000 0.00001 0.00001 2.11078 A13 2.12416 -0.00000 -0.00000 -0.00000 -0.00001 2.12416 A14 2.07306 0.00000 -0.00000 0.00000 -0.00000 2.07305 A15 2.08594 0.00000 0.00001 0.00000 0.00001 2.08594 A16 2.09245 0.00001 0.00000 0.00000 0.00000 2.09246 A17 2.09235 -0.00000 0.00001 0.00000 0.00001 2.09236 A18 2.09838 -0.00001 -0.00001 -0.00000 -0.00001 2.09837 A19 2.08325 -0.00000 0.00000 0.00000 0.00000 2.08326 A20 2.10463 -0.00000 -0.00001 -0.00000 -0.00001 2.10462 A21 2.09527 0.00000 0.00001 0.00000 0.00001 2.09528 A22 2.10373 -0.00003 -0.00000 -0.00000 -0.00001 2.10373 A23 2.07917 0.00001 -0.00001 -0.00000 -0.00001 2.07916 A24 2.10024 0.00001 0.00001 0.00001 0.00001 2.10025 A25 1.93398 0.00000 -0.00000 0.00000 -0.00000 1.93397 A26 1.92969 0.00000 0.00001 -0.00000 0.00001 1.92970 A27 1.94335 -0.00000 -0.00000 -0.00000 -0.00000 1.94334 A28 1.89321 -0.00000 -0.00001 0.00000 -0.00001 1.89320 A29 1.89050 0.00000 -0.00000 0.00000 -0.00000 1.89050 A30 1.87109 0.00000 0.00001 -0.00000 0.00001 1.87110 A31 1.89585 0.00000 -0.00001 0.00001 0.00000 1.89586 A32 1.89415 -0.00000 -0.00001 -0.00001 -0.00002 1.89414 A33 1.98652 0.00000 0.00003 -0.00001 0.00002 1.98654 A34 1.87581 -0.00000 -0.00002 0.00001 -0.00001 1.87580 A35 1.90406 0.00000 -0.00001 0.00001 -0.00000 1.90406 A36 1.90435 -0.00000 0.00002 -0.00001 0.00001 1.90436 D1 -0.19904 0.00065 0.00003 -0.00002 0.00000 -0.19903 D2 -2.95243 -0.00065 0.00005 -0.00003 0.00002 -2.95241 D3 2.96686 0.00065 0.00005 -0.00002 0.00002 2.96688 D4 0.21346 -0.00065 0.00007 -0.00003 0.00003 0.21350 D5 2.17743 0.00000 -0.00045 0.00000 -0.00044 2.17699 D6 -2.07137 -0.00000 -0.00048 0.00001 -0.00047 -2.07183 D7 0.05260 -0.00000 -0.00044 -0.00001 -0.00046 0.05214 D8 -0.94007 0.00000 -0.00043 0.00000 -0.00043 -0.94049 D9 1.09432 -0.00000 -0.00046 0.00001 -0.00045 1.09387 D10 -3.06490 -0.00000 -0.00043 -0.00001 -0.00044 -3.06534 D11 1.41371 -0.00249 -0.00000 0.00000 -0.00000 1.41371 D12 -1.78809 -0.00166 0.00002 -0.00001 0.00001 -1.78808 D13 -2.11488 -0.00109 -0.00002 0.00001 -0.00001 -2.11489 D14 0.96650 -0.00026 -0.00000 0.00000 -0.00000 0.96650 D15 3.09606 0.00046 0.00002 -0.00002 0.00000 3.09607 D16 -0.06259 0.00049 0.00004 -0.00004 0.00000 -0.06259 D17 0.01586 -0.00038 0.00000 -0.00001 -0.00001 0.01585 D18 3.14039 -0.00035 0.00002 -0.00003 -0.00001 3.14038 D19 -3.08734 -0.00044 -0.00001 0.00002 0.00000 -3.08733 D20 0.06466 -0.00050 -0.00001 0.00001 0.00000 0.06467 D21 -0.00637 0.00040 0.00001 0.00001 0.00001 -0.00635 D22 -3.13755 0.00034 0.00001 0.00001 0.00001 -3.13754 D23 -0.01518 0.00015 -0.00000 0.00001 0.00000 -0.01518 D24 3.13485 0.00010 -0.00000 -0.00000 -0.00001 3.13485 D25 -3.13979 0.00012 -0.00002 0.00003 0.00000 -3.13979 D26 0.01024 0.00007 -0.00002 0.00002 -0.00000 0.01024 D27 3.01587 -0.00001 0.00003 0.00005 0.00008 3.01596 D28 -1.16760 -0.00002 0.00002 0.00005 0.00008 -1.16753 D29 0.91047 -0.00001 0.00004 0.00005 0.00009 0.91056 D30 -0.14334 0.00002 0.00005 0.00003 0.00008 -0.14326 D31 1.95637 0.00001 0.00004 0.00003 0.00007 1.95645 D32 -2.24873 0.00002 0.00006 0.00003 0.00008 -2.24865 D33 0.00483 0.00008 0.00000 -0.00000 -0.00000 0.00483 D34 -3.13568 -0.00002 -0.00000 -0.00000 -0.00000 -3.13568 D35 3.13793 0.00013 0.00000 0.00001 0.00001 3.13793 D36 -0.00258 0.00003 -0.00000 0.00001 0.00000 -0.00258 D37 0.00521 -0.00008 0.00000 0.00000 0.00001 0.00521 D38 3.13897 -0.00013 0.00001 -0.00000 0.00001 3.13898 D39 -3.13747 0.00003 0.00001 -0.00000 0.00001 -3.13746 D40 -0.00371 -0.00002 0.00001 -0.00000 0.00001 -0.00370 D41 -0.00443 -0.00016 -0.00001 -0.00000 -0.00001 -0.00444 D42 3.12663 -0.00010 -0.00001 -0.00000 -0.00001 3.12662 D43 -3.13823 -0.00011 -0.00001 -0.00000 -0.00001 -3.13824 D44 -0.00717 -0.00005 -0.00001 0.00000 -0.00001 -0.00718 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000742 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.159259D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3757 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2161 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5179 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4334 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0089 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4012 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3922 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3959 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5043 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3901 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3894 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3893 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0841 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0904 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0927 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0927 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0904 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0914 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0911 -DE/DX = 0.0 ! ! A1 A(2,1,17) 122.7167 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.3194 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.9488 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.2905 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 116.717 -DE/DX = 0.0004 ! ! A6 A(3,2,22) 116.3805 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 120.1753 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.9014 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.8317 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.6706 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.3834 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.9387 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.7055 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.7774 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5153 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.8888 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.8827 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.2285 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.3617 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.5866 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0502 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.5351 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.1275 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.3347 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.8086 -DE/DX = 0.0 ! ! A26 A(4,13,15) 110.5631 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.3456 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.4727 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.3177 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.2055 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.6245 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5271 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.819 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4761 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.0947 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.1112 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -11.404 -DE/DX = 0.0006 ! ! D2 D(17,1,2,22) -169.1619 -DE/DX = -0.0006 ! ! D3 D(18,1,2,3) 169.9884 -DE/DX = 0.0006 ! ! D4 D(18,1,2,22) 12.2305 -DE/DX = -0.0006 ! ! D5 D(2,1,18,19) 124.7575 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -118.6806 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 3.0137 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -53.8619 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 62.7 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -175.6057 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 80.9999 -DE/DX = -0.0025 ! ! D12 D(1,2,3,8) -102.4501 -DE/DX = -0.0017 ! ! D13 D(22,2,3,4) -121.1735 -DE/DX = -0.0011 ! ! D14 D(22,2,3,8) 55.3765 -DE/DX = -0.0003 ! ! D15 D(2,3,4,5) 177.3914 -DE/DX = 0.0005 ! ! D16 D(2,3,4,13) -3.5861 -DE/DX = 0.0005 ! ! D17 D(8,3,4,5) 0.9088 -DE/DX = -0.0004 ! ! D18 D(8,3,4,13) 179.9313 -DE/DX = -0.0004 ! ! D19 D(2,3,8,7) -176.8914 -DE/DX = -0.0004 ! ! D20 D(2,3,8,9) 3.705 -DE/DX = -0.0005 ! ! D21 D(4,3,8,7) -0.3647 -DE/DX = 0.0004 ! ! D22 D(4,3,8,9) -179.7684 -DE/DX = 0.0003 ! ! D23 D(3,4,5,6) -0.8698 -DE/DX = 0.0001 ! ! D24 D(3,4,5,12) 179.6137 -DE/DX = 0.0001 ! ! D25 D(13,4,5,6) -179.8969 -DE/DX = 0.0001 ! ! D26 D(13,4,5,12) 0.5867 -DE/DX = 0.0001 ! ! D27 D(3,4,13,14) 172.7967 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -66.8987 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 52.1663 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -8.2126 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 112.0919 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -128.843 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.2769 -DE/DX = 0.0001 ! ! D34 D(4,5,6,11) -179.661 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 179.7899 -DE/DX = 0.0001 ! ! D36 D(12,5,6,11) -0.1481 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.2984 -DE/DX = -0.0001 ! ! D38 D(5,6,7,10) 179.8497 -DE/DX = -0.0001 ! ! D39 D(11,6,7,8) -179.7639 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) -0.2126 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.2537 -DE/DX = -0.0002 ! ! D42 D(6,7,8,9) 179.1427 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) -179.8074 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) -0.411 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03008837 RMS(Int)= 0.01150136 Iteration 2 RMS(Cart)= 0.00059324 RMS(Int)= 0.01149428 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.01149428 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01149428 Iteration 1 RMS(Cart)= 0.01657135 RMS(Int)= 0.00626620 Iteration 2 RMS(Cart)= 0.00909243 RMS(Int)= 0.00699474 Iteration 3 RMS(Cart)= 0.00496610 RMS(Int)= 0.00789983 Iteration 4 RMS(Cart)= 0.00270567 RMS(Int)= 0.00849596 Iteration 5 RMS(Cart)= 0.00147215 RMS(Int)= 0.00884407 Iteration 6 RMS(Cart)= 0.00080041 RMS(Int)= 0.00903945 Iteration 7 RMS(Cart)= 0.00043501 RMS(Int)= 0.00914732 Iteration 8 RMS(Cart)= 0.00023637 RMS(Int)= 0.00920640 Iteration 9 RMS(Cart)= 0.00012842 RMS(Int)= 0.00923864 Iteration 10 RMS(Cart)= 0.00006977 RMS(Int)= 0.00925619 Iteration 11 RMS(Cart)= 0.00003790 RMS(Int)= 0.00926574 Iteration 12 RMS(Cart)= 0.00002059 RMS(Int)= 0.00927093 Iteration 13 RMS(Cart)= 0.00001119 RMS(Int)= 0.00927375 Iteration 14 RMS(Cart)= 0.00000608 RMS(Int)= 0.00927528 Iteration 15 RMS(Cart)= 0.00000330 RMS(Int)= 0.00927612 Iteration 16 RMS(Cart)= 0.00000179 RMS(Int)= 0.00927657 Iteration 17 RMS(Cart)= 0.00000097 RMS(Int)= 0.00927681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330232 -0.540018 0.255755 2 7 0 0.201365 0.408218 1.099545 3 6 0 1.236884 0.109925 2.044815 4 6 0 2.583862 0.234236 1.677149 5 6 0 3.549738 0.019589 2.661843 6 6 0 3.201708 -0.278798 3.973716 7 6 0 1.862272 -0.368982 4.330021 8 6 0 0.884950 -0.170644 3.362766 9 1 0 -0.164823 -0.245430 3.623008 10 1 0 1.577456 -0.595781 5.350182 11 1 0 3.975651 -0.433098 4.716185 12 1 0 4.596948 0.099783 2.392124 13 6 0 2.981560 0.563338 0.264132 14 1 0 4.055115 0.742106 0.195455 15 1 0 2.723657 -0.258372 -0.408493 16 1 0 2.461324 1.453287 -0.098428 17 8 0 0.190126 -1.624366 0.073775 18 6 0 -1.601564 -0.128462 -0.464264 19 1 0 -1.448116 -0.248116 -1.537523 20 1 0 -2.402880 -0.808939 -0.169700 21 1 0 -1.911141 0.897976 -0.259894 22 1 0 -0.416769 1.172548 1.326686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376128 0.000000 3 C 2.465566 1.433462 0.000000 4 C 3.333433 2.457679 1.401777 0.000000 5 C 4.599629 3.715294 2.395450 1.395927 0.000000 6 C 5.134790 4.211283 2.780701 2.432932 1.389665 7 C 4.629900 3.714650 2.417154 2.814657 2.404443 8 C 3.356579 2.434037 1.392686 2.427248 2.761988 9 H 3.384160 2.632340 2.140503 3.401722 3.846042 10 H 5.440182 4.579253 3.396979 3.897814 3.390537 11 H 6.200605 5.294632 3.864187 3.408541 2.146310 12 H 5.408376 4.592063 3.377982 2.140510 1.084357 13 C 3.490764 2.907140 2.533833 1.504357 2.523392 14 H 4.569327 3.972436 3.429607 2.148938 2.619257 15 H 3.137959 3.013383 2.892206 2.147581 3.191651 16 H 3.448405 2.763101 2.810225 2.157261 3.295335 17 O 1.216429 2.276780 2.826387 3.428582 4.548371 18 C 1.517923 2.446238 3.795931 4.715399 6.027469 19 H 2.133241 3.178945 4.491165 5.179153 6.533367 20 H 2.132886 3.142380 4.358471 5.419101 6.643626 21 H 2.198407 2.559418 3.980298 4.939407 6.255343 22 H 2.021698 1.008902 2.092713 3.163391 4.341099 6 7 8 9 10 6 C 0.000000 7 C 1.388947 0.000000 8 C 2.398400 1.389273 0.000000 9 H 3.384913 2.150406 1.084131 0.000000 10 H 2.152518 1.083183 2.147121 2.478187 0.000000 11 H 1.083539 2.149326 3.384237 4.286464 2.485911 12 H 2.142768 3.384323 3.846325 4.930387 4.283836 13 C 3.810337 4.318968 3.812616 4.672888 5.402127 14 H 4.005721 4.810167 4.573283 5.525506 5.873665 15 H 4.408254 4.817440 4.196538 4.959484 5.881323 16 H 4.486718 4.826043 4.135454 4.861212 5.887891 17 O 5.107809 4.742119 3.662451 3.824201 5.551860 18 C 6.541383 5.919560 4.564065 4.334017 6.643218 19 H 7.210794 6.738053 5.427894 5.317700 7.530966 20 H 6.990018 6.215511 4.867809 4.439716 6.808643 21 H 6.741623 6.075455 4.699334 4.408395 6.773078 22 H 4.712382 4.073128 2.764826 2.710579 4.826225 11 12 13 14 15 11 H 0.000000 12 H 2.463987 0.000000 13 C 4.669248 2.711588 0.000000 14 H 4.671661 2.351917 1.090502 0.000000 15 H 5.278290 3.388355 1.092770 1.771579 0.000000 16 H 5.388148 3.549044 1.092751 1.769834 1.759186 17 O 6.107478 5.269489 3.551674 4.533556 2.918441 18 C 7.618083 6.828807 4.691927 5.761175 4.327531 19 H 8.280117 7.218446 4.850407 5.853999 4.321864 20 H 8.043556 7.509083 5.573469 6.651675 5.161543 21 H 7.822241 7.072874 4.932050 5.985637 4.779182 22 H 5.775826 5.236731 3.612312 4.632786 3.862726 16 17 18 19 20 16 H 0.000000 17 O 3.828830 0.000000 18 C 4.375252 2.395280 0.000000 19 H 4.499944 2.678466 1.090755 0.000000 20 H 5.365001 2.729081 1.091753 1.759840 0.000000 21 H 4.410544 3.299829 1.091413 1.777710 1.778623 22 H 3.223847 3.124233 2.510751 3.359413 3.179638 21 22 21 H 0.000000 22 H 2.196764 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1748928 0.7497337 0.6270968 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.9840987172 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.03D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.021761 -0.028554 0.005069 Rot= 0.999991 0.003127 -0.001782 0.002023 Ang= 0.47 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724733530 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002750710 -0.001747134 -0.002534826 2 7 -0.005257029 -0.004004004 0.000413297 3 6 0.002272790 0.008935824 0.003493550 4 6 -0.000688681 -0.003490181 -0.001071078 5 6 0.000228716 -0.000016666 -0.000393240 6 6 0.000053095 0.000212161 0.000133538 7 6 -0.000327232 -0.000353134 0.000066506 8 6 -0.000192801 -0.001664493 -0.000629533 9 1 0.000011795 -0.000000423 0.000004441 10 1 -0.000017741 0.000042650 -0.000001300 11 1 -0.000001016 -0.000029887 -0.000021634 12 1 -0.000017866 0.000027390 -0.000006717 13 6 -0.000412973 0.000054355 -0.000038825 14 1 -0.000045998 -0.000238301 -0.000127587 15 1 0.000074785 0.000064508 -0.000347216 16 1 0.000049690 -0.000216163 -0.000041619 17 8 -0.000190622 0.000836760 -0.000076856 18 6 -0.000085442 -0.000028161 -0.000337937 19 1 -0.000103679 0.000058993 0.000215552 20 1 0.000179030 0.000140293 -0.000068299 21 1 0.000031663 -0.000145884 -0.000130130 22 1 0.001688805 0.001561498 0.001499914 ------------------------------------------------------------------- Cartesian Forces: Max 0.008935824 RMS 0.001672487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004031691 RMS 0.000782871 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 11 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00014 0.00146 0.00547 0.01630 0.01900 Eigenvalues --- 0.01945 0.02090 0.02196 0.02214 0.02241 Eigenvalues --- 0.02260 0.02416 0.02513 0.04465 0.06426 Eigenvalues --- 0.06762 0.06858 0.07098 0.13712 0.14734 Eigenvalues --- 0.15245 0.15683 0.15795 0.15925 0.16032 Eigenvalues --- 0.16103 0.16169 0.16346 0.16581 0.17800 Eigenvalues --- 0.21639 0.21992 0.23506 0.23955 0.24046 Eigenvalues --- 0.26274 0.28124 0.31549 0.32463 0.33413 Eigenvalues --- 0.34350 0.34608 0.34757 0.34800 0.35006 Eigenvalues --- 0.35502 0.35611 0.35629 0.36314 0.36468 Eigenvalues --- 0.41756 0.43572 0.46592 0.46949 0.47254 Eigenvalues --- 0.47924 0.49484 0.52523 0.955271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.67639066D-04 EMin= 1.38736611D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03989671 RMS(Int)= 0.00107421 Iteration 2 RMS(Cart)= 0.00140573 RMS(Int)= 0.00019006 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00019006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019006 Iteration 1 RMS(Cart)= 0.00004578 RMS(Int)= 0.00001719 Iteration 2 RMS(Cart)= 0.00002501 RMS(Int)= 0.00001921 Iteration 3 RMS(Cart)= 0.00001367 RMS(Int)= 0.00002170 Iteration 4 RMS(Cart)= 0.00000747 RMS(Int)= 0.00002335 Iteration 5 RMS(Cart)= 0.00000408 RMS(Int)= 0.00002431 Iteration 6 RMS(Cart)= 0.00000223 RMS(Int)= 0.00002486 Iteration 7 RMS(Cart)= 0.00000122 RMS(Int)= 0.00002516 Iteration 8 RMS(Cart)= 0.00000067 RMS(Int)= 0.00002533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60051 0.00141 0.00000 -0.00043 -0.00043 2.60008 R2 2.29872 -0.00082 0.00000 -0.00104 -0.00104 2.29768 R3 2.86846 0.00014 0.00000 0.00020 0.00020 2.86866 R4 2.70885 0.00069 0.00000 0.00443 0.00443 2.71328 R5 1.90655 0.00049 0.00000 0.00043 0.00043 1.90698 R6 2.64898 -0.00105 0.00000 -0.00233 -0.00229 2.64668 R7 2.63179 -0.00039 0.00000 -0.00211 -0.00207 2.62972 R8 2.63792 -0.00013 0.00000 -0.00064 -0.00065 2.63727 R9 2.84282 0.00036 0.00000 0.00148 0.00148 2.84430 R10 2.62609 0.00045 0.00000 0.00129 0.00125 2.62734 R11 2.04914 -0.00001 0.00000 -0.00006 -0.00006 2.04907 R12 2.62473 0.00049 0.00000 0.00061 0.00057 2.62530 R13 2.04759 -0.00001 0.00000 0.00006 0.00006 2.04765 R14 2.62535 -0.00006 0.00000 0.00068 0.00068 2.62602 R15 2.04692 -0.00001 0.00000 -0.00007 -0.00007 2.04685 R16 2.04871 -0.00001 0.00000 -0.00045 -0.00045 2.04826 R17 2.06075 -0.00008 0.00000 0.00003 0.00003 2.06078 R18 2.06504 0.00015 0.00000 0.00036 0.00036 2.06540 R19 2.06500 -0.00019 0.00000 -0.00051 -0.00051 2.06449 R20 2.06123 -0.00023 0.00000 -0.00028 -0.00028 2.06095 R21 2.06311 -0.00024 0.00000 -0.00082 -0.00082 2.06229 R22 2.06247 -0.00017 0.00000 -0.00062 -0.00062 2.06185 A1 2.14209 -0.00016 0.00000 -0.00157 -0.00157 2.14052 A2 2.01260 0.00029 0.00000 0.00087 0.00087 2.01347 A3 2.12823 -0.00013 0.00000 0.00064 0.00064 2.12887 A4 2.14124 -0.00036 0.00000 0.00113 0.00031 2.14155 A5 2.00798 0.00332 0.00000 0.03017 0.02945 2.03743 A6 2.03956 -0.00213 0.00000 -0.00018 -0.00118 2.03837 A7 2.09756 -0.00174 0.00000 -0.00586 -0.00636 2.09120 A8 2.07535 0.00099 0.00000 0.00670 0.00623 2.08158 A9 2.10470 0.00096 0.00000 0.00457 0.00423 2.10893 A10 2.05581 -0.00011 0.00000 -0.00016 -0.00011 2.05570 A11 2.11740 -0.00052 0.00000 -0.00215 -0.00217 2.11523 A12 2.10981 0.00063 0.00000 0.00224 0.00222 2.11203 A13 2.12427 -0.00033 0.00000 -0.00234 -0.00237 2.12190 A14 2.07304 0.00014 0.00000 0.00193 0.00193 2.07497 A15 2.08582 0.00018 0.00000 0.00048 0.00049 2.08630 A16 2.09165 0.00013 0.00000 0.00190 0.00183 2.09348 A17 2.09273 -0.00007 0.00000 -0.00133 -0.00132 2.09142 A18 2.09877 -0.00005 0.00000 -0.00050 -0.00049 2.09828 A19 2.08349 -0.00017 0.00000 -0.00026 -0.00027 2.08322 A20 2.10455 0.00010 0.00000 0.00017 0.00018 2.10473 A21 2.09513 0.00006 0.00000 0.00008 0.00009 2.09522 A22 2.10582 -0.00045 0.00000 -0.00280 -0.00275 2.10307 A23 2.07802 0.00024 0.00000 0.00056 0.00053 2.07855 A24 2.09926 0.00022 0.00000 0.00230 0.00226 2.10152 A25 1.93400 0.00004 0.00000 -0.00021 -0.00021 1.93379 A26 1.92971 0.00039 0.00000 0.00109 0.00108 1.93079 A27 1.94330 0.00005 0.00000 0.00305 0.00305 1.94635 A28 1.89320 -0.00029 0.00000 -0.00427 -0.00428 1.88892 A29 1.89049 0.00003 0.00000 -0.00100 -0.00100 1.88949 A30 1.87111 -0.00025 0.00000 0.00116 0.00116 1.87226 A31 1.89565 0.00009 0.00000 -0.00042 -0.00042 1.89523 A32 1.89416 -0.00003 0.00000 0.00087 0.00087 1.89503 A33 1.98639 0.00009 0.00000 -0.00001 -0.00001 1.98638 A34 1.87587 -0.00004 0.00000 -0.00050 -0.00050 1.87536 A35 1.90426 -0.00010 0.00000 -0.00035 -0.00035 1.90392 A36 1.90442 -0.00001 0.00000 0.00038 0.00038 1.90481 D1 -0.23911 0.00064 0.00000 0.02888 0.02929 -0.20982 D2 -2.91243 -0.00079 0.00000 -0.04400 -0.04441 -2.95684 D3 2.92681 0.00086 0.00000 0.03120 0.03161 2.95841 D4 0.25349 -0.00057 0.00000 -0.04169 -0.04210 0.21139 D5 2.17700 -0.00009 0.00000 0.00798 0.00798 2.18497 D6 -2.07184 -0.00010 0.00000 0.00762 0.00762 -2.06422 D7 0.05214 -0.00008 0.00000 0.00873 0.00873 0.06087 D8 -0.94049 0.00013 0.00000 0.01030 0.01030 -0.93018 D9 1.09386 0.00011 0.00000 0.00995 0.00995 1.10381 D10 -3.06534 0.00014 0.00000 0.01106 0.01106 -3.05428 D11 1.57079 -0.00403 0.00000 0.00000 0.00000 1.57080 D12 -1.68338 -0.00183 0.00000 0.05483 0.05485 -1.62853 D13 -2.04692 -0.00122 0.00000 0.08163 0.08136 -1.96556 D14 0.98209 0.00098 0.00000 0.13646 0.13620 1.11829 D15 3.06702 0.00121 0.00000 0.02724 0.02712 3.09414 D16 -0.09350 0.00115 0.00000 0.02369 0.02360 -0.06990 D17 0.03992 -0.00102 0.00000 -0.02865 -0.02871 0.01121 D18 -3.12060 -0.00109 0.00000 -0.03219 -0.03223 3.13035 D19 -3.05967 -0.00103 0.00000 -0.02803 -0.02830 -3.08796 D20 0.09574 -0.00117 0.00000 -0.03224 -0.03247 0.06327 D21 -0.03113 0.00100 0.00000 0.02634 0.02642 -0.00471 D22 3.12427 0.00085 0.00000 0.02213 0.02225 -3.13666 D23 -0.02454 0.00041 0.00000 0.01311 0.01306 -0.01148 D24 3.12879 0.00024 0.00000 0.00556 0.00555 3.13434 D25 3.13590 0.00049 0.00000 0.01669 0.01662 -3.13067 D26 0.00604 0.00032 0.00000 0.00914 0.00911 0.01515 D27 3.01690 0.00015 0.00000 0.05466 0.05464 3.07155 D28 -1.16655 0.00007 0.00000 0.04987 0.04986 -1.11670 D29 0.91153 0.00005 0.00000 0.05401 0.05400 0.96553 D30 -0.14421 0.00007 0.00000 0.05097 0.05098 -0.09322 D31 1.95553 -0.00001 0.00000 0.04619 0.04620 2.00172 D32 -2.24958 -0.00003 0.00000 0.05033 0.05034 -2.19924 D33 -0.00026 0.00027 0.00000 0.00539 0.00541 0.00515 D34 -3.13412 -0.00009 0.00000 -0.00333 -0.00330 -3.13742 D35 3.12952 0.00044 0.00000 0.01300 0.01297 -3.14069 D36 -0.00434 0.00008 0.00000 0.00428 0.00427 -0.00008 D37 0.01015 -0.00032 0.00000 -0.00843 -0.00841 0.00175 D38 -3.13600 -0.00035 0.00000 -0.00988 -0.00990 3.13728 D39 -3.13920 0.00004 0.00000 0.00031 0.00033 -3.13886 D40 -0.00217 0.00001 0.00000 -0.00114 -0.00116 -0.00333 D41 0.00542 -0.00032 0.00000 -0.00733 -0.00736 -0.00194 D42 3.13304 -0.00018 0.00000 -0.00308 -0.00315 3.12989 D43 -3.13163 -0.00029 0.00000 -0.00589 -0.00588 -3.13751 D44 -0.00402 -0.00014 0.00000 -0.00164 -0.00167 -0.00568 Item Value Threshold Converged? Maximum Force 0.002511 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.149177 0.001800 NO RMS Displacement 0.040463 0.001200 NO Predicted change in Energy=-2.499408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338075 -0.550842 0.285780 2 7 0 0.194545 0.415509 1.107724 3 6 0 1.231341 0.137472 2.061287 4 6 0 2.574832 0.254291 1.683184 5 6 0 3.547085 0.030493 2.659041 6 6 0 3.204584 -0.284785 3.969120 7 6 0 1.867192 -0.389275 4.330341 8 6 0 0.883932 -0.178096 3.371341 9 1 0 -0.164489 -0.265948 3.631959 10 1 0 1.588629 -0.638250 5.347011 11 1 0 3.982765 -0.449114 4.705022 12 1 0 4.593021 0.109522 2.384214 13 6 0 2.960067 0.581136 0.265366 14 1 0 4.040306 0.700278 0.175275 15 1 0 2.646416 -0.216769 -0.412524 16 1 0 2.484287 1.503148 -0.076747 17 8 0 0.165980 -1.649289 0.152716 18 6 0 -1.584824 -0.140726 -0.476999 19 1 0 -1.412789 -0.309274 -1.540679 20 1 0 -2.408053 -0.788935 -0.171880 21 1 0 -1.873116 0.900218 -0.322763 22 1 0 -0.376545 1.229236 1.281065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375903 0.000000 3 C 2.467644 1.435804 0.000000 4 C 3.329566 2.454163 1.400564 0.000000 5 C 4.589639 3.714074 2.394039 1.395586 0.000000 6 C 5.117442 4.211690 2.777015 2.431603 1.390328 7 C 4.609532 3.718963 2.414617 2.814671 2.406551 8 C 3.339600 2.439587 1.391589 2.428164 2.764645 9 H 3.362769 2.639139 2.139649 3.401802 3.848406 10 H 5.416261 4.585350 3.394905 3.897801 3.392336 11 H 6.181400 5.295162 3.860538 3.407134 2.146131 12 H 5.399557 4.590168 3.377270 2.141375 1.084324 13 C 3.487052 2.895706 2.531929 1.505138 2.525368 14 H 4.554968 3.967421 3.429880 2.149489 2.619346 15 H 3.083249 2.953405 2.871875 2.149188 3.210429 16 H 3.509420 2.798008 2.829511 2.159907 3.283716 17 O 1.215880 2.275136 2.823145 3.430527 4.531578 18 C 1.518028 2.446814 3.801457 4.703740 6.016689 19 H 2.132913 3.181646 4.490564 5.158684 6.507952 20 H 2.133295 3.140316 4.369262 5.418369 6.644489 21 H 2.198238 2.560558 3.987873 4.921920 6.247092 22 H 2.039791 1.009129 2.094276 3.134142 4.327895 6 7 8 9 10 6 C 0.000000 7 C 1.389250 0.000000 8 C 2.398780 1.389632 0.000000 9 H 3.385954 2.151900 1.083894 0.000000 10 H 2.152866 1.083145 2.147466 2.480611 0.000000 11 H 1.083569 2.149329 3.384512 4.287742 2.485923 12 H 2.143632 3.386200 3.848959 4.932722 4.285288 13 C 3.811483 4.319733 3.812329 4.670584 5.402857 14 H 4.007747 4.813951 4.577016 5.528341 5.877859 15 H 4.417576 4.809544 4.174384 4.925591 5.871013 16 H 4.481581 4.835752 4.156565 4.888785 5.899571 17 O 5.065562 4.683408 3.611013 3.758720 5.479674 18 C 6.536601 5.923572 4.572294 4.349318 6.651122 19 H 7.188784 6.725590 5.424028 5.321308 7.520439 20 H 6.993120 6.221530 4.874906 4.447054 6.815741 21 H 6.753335 6.107706 4.733971 4.463091 6.818863 22 H 4.726773 4.117283 2.817560 2.794145 4.886853 11 12 13 14 15 11 H 0.000000 12 H 2.463866 0.000000 13 C 4.670961 2.716335 0.000000 14 H 4.673652 2.352424 1.090517 0.000000 15 H 5.294250 3.423080 1.092961 1.769014 0.000000 16 H 5.377925 3.527787 1.092481 1.768986 1.759872 17 O 6.060673 5.260389 3.576927 4.531156 2.919618 18 C 7.612259 6.812850 4.661354 5.724931 4.232415 19 H 8.254717 7.186789 4.814198 5.805165 4.214076 20 H 8.046254 7.507055 5.557426 6.627186 5.092439 21 H 7.835220 7.054350 4.879280 5.937725 4.656382 22 H 5.791712 5.212224 3.547486 4.583790 3.754659 16 17 18 19 20 16 H 0.000000 17 O 3.919829 0.000000 18 C 4.406834 2.395332 0.000000 19 H 4.540394 2.675021 1.090606 0.000000 20 H 5.403488 2.733352 1.091319 1.759044 0.000000 21 H 4.405793 3.299088 1.091085 1.777103 1.778247 22 H 3.178528 3.139014 2.535256 3.376841 3.211088 21 22 21 H 0.000000 22 H 2.218162 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1715437 0.7522511 0.6304962 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.2982782972 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.06D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.015280 -0.011298 0.024214 Rot= 0.999998 0.001310 -0.001177 -0.000485 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725010447 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001971537 0.000953485 -0.001779911 2 7 -0.003341554 -0.002886605 0.002439160 3 6 0.001108469 0.004525898 0.000314823 4 6 -0.000054205 -0.002321810 -0.000928345 5 6 0.000017030 -0.000011444 0.000137591 6 6 0.000150974 0.000001770 -0.000038315 7 6 -0.000172733 -0.000029085 -0.000141879 8 6 -0.000115975 -0.000204300 -0.000140706 9 1 -0.000002747 0.000017509 0.000000804 10 1 0.000035301 0.000007258 0.000015550 11 1 -0.000031335 -0.000011850 0.000029423 12 1 -0.000020701 0.000021944 -0.000002560 13 6 0.000172815 -0.000244944 0.000031951 14 1 -0.000018788 0.000027059 0.000041336 15 1 -0.000051709 0.000186909 -0.000023541 16 1 -0.000076870 0.000007938 -0.000076008 17 8 -0.000040455 -0.000214957 0.000061600 18 6 0.000151380 -0.000021909 -0.000302524 19 1 -0.000025340 0.000011717 0.000121391 20 1 -0.000047550 0.000011229 0.000083078 21 1 -0.000046638 -0.000002582 0.000068958 22 1 0.000439094 0.000176767 0.000088125 ------------------------------------------------------------------- Cartesian Forces: Max 0.004525898 RMS 0.000970997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002587768 RMS 0.000393409 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 11 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.77D-04 DEPred=-2.50D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 1.8643D+00 7.2437D-01 Trust test= 1.11D+00 RLast= 2.41D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00146 0.00443 0.01626 0.01879 Eigenvalues --- 0.01922 0.02081 0.02195 0.02216 0.02239 Eigenvalues --- 0.02265 0.02429 0.02507 0.04481 0.06420 Eigenvalues --- 0.06765 0.06855 0.07076 0.13733 0.14779 Eigenvalues --- 0.15209 0.15650 0.15790 0.15930 0.16031 Eigenvalues --- 0.16081 0.16149 0.16328 0.16583 0.17775 Eigenvalues --- 0.21784 0.22037 0.23492 0.23969 0.24181 Eigenvalues --- 0.26292 0.28165 0.31546 0.32460 0.33417 Eigenvalues --- 0.34356 0.34600 0.34761 0.34801 0.35031 Eigenvalues --- 0.35502 0.35616 0.35632 0.36324 0.36818 Eigenvalues --- 0.41930 0.43621 0.46601 0.46975 0.47288 Eigenvalues --- 0.47967 0.49601 0.52596 0.956181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.24685087D-05 EMin= 1.38738457D-04 Quartic linear search produced a step of 0.24163. Iteration 1 RMS(Cart)= 0.01681033 RMS(Int)= 0.00025587 Iteration 2 RMS(Cart)= 0.00032335 RMS(Int)= 0.00010440 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010440 Iteration 1 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000736 Iteration 4 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000792 Iteration 5 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000825 Iteration 6 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60008 -0.00023 -0.00010 -0.00244 -0.00254 2.59754 R2 2.29768 0.00017 -0.00025 0.00068 0.00042 2.29810 R3 2.86866 -0.00001 0.00005 -0.00002 0.00003 2.86869 R4 2.71328 -0.00022 0.00107 -0.00089 0.00018 2.71345 R5 1.90698 -0.00009 0.00010 -0.00060 -0.00050 1.90648 R6 2.64668 0.00001 -0.00055 0.00043 -0.00011 2.64657 R7 2.62972 -0.00017 -0.00050 -0.00031 -0.00080 2.62892 R8 2.63727 0.00010 -0.00016 0.00011 -0.00005 2.63722 R9 2.84430 0.00003 0.00036 -0.00011 0.00025 2.84455 R10 2.62734 -0.00001 0.00030 0.00001 0.00030 2.62764 R11 2.04907 -0.00002 -0.00002 -0.00004 -0.00005 2.04902 R12 2.62530 0.00010 0.00014 -0.00023 -0.00010 2.62520 R13 2.04765 -0.00000 0.00001 0.00000 0.00002 2.04767 R14 2.62602 -0.00011 0.00016 -0.00000 0.00016 2.62619 R15 2.04685 0.00000 -0.00002 0.00000 -0.00001 2.04683 R16 2.04826 0.00000 -0.00011 -0.00009 -0.00020 2.04806 R17 2.06078 -0.00002 0.00001 -0.00011 -0.00010 2.06068 R18 2.06540 -0.00011 0.00009 -0.00029 -0.00020 2.06520 R19 2.06449 0.00006 -0.00012 0.00041 0.00029 2.06478 R20 2.06095 -0.00012 -0.00007 -0.00040 -0.00046 2.06048 R21 2.06229 0.00005 -0.00020 0.00040 0.00020 2.06249 R22 2.06185 0.00002 -0.00015 0.00012 -0.00003 2.06182 A1 2.14052 0.00007 -0.00038 0.00019 -0.00019 2.14033 A2 2.01347 -0.00004 0.00021 0.00033 0.00054 2.01401 A3 2.12887 -0.00003 0.00016 -0.00042 -0.00026 2.12861 A4 2.14155 0.00046 0.00007 0.00429 0.00382 2.14537 A5 2.03743 0.00065 0.00712 0.00227 0.00887 2.04630 A6 2.03837 -0.00056 -0.00029 0.00361 0.00272 2.04109 A7 2.09120 0.00009 -0.00154 0.00157 -0.00011 2.09109 A8 2.08158 -0.00027 0.00150 -0.00160 -0.00023 2.08135 A9 2.10893 0.00022 0.00102 -0.00001 0.00091 2.10985 A10 2.05570 -0.00016 -0.00003 -0.00030 -0.00031 2.05539 A11 2.11523 0.00014 -0.00053 0.00057 0.00004 2.11527 A12 2.11203 0.00003 0.00054 -0.00026 0.00027 2.11230 A13 2.12190 0.00000 -0.00057 0.00028 -0.00030 2.12160 A14 2.07497 -0.00001 0.00047 -0.00002 0.00044 2.07541 A15 2.08630 0.00001 0.00012 -0.00026 -0.00014 2.08617 A16 2.09348 -0.00001 0.00044 -0.00020 0.00022 2.09370 A17 2.09142 0.00005 -0.00032 0.00003 -0.00028 2.09113 A18 2.09828 -0.00004 -0.00012 0.00017 0.00006 2.09834 A19 2.08322 0.00004 -0.00007 0.00013 0.00006 2.08327 A20 2.10473 -0.00006 0.00004 -0.00005 -0.00000 2.10473 A21 2.09522 0.00002 0.00002 -0.00008 -0.00005 2.09517 A22 2.10307 -0.00009 -0.00066 0.00010 -0.00055 2.10252 A23 2.07855 0.00004 0.00013 -0.00033 -0.00021 2.07834 A24 2.10152 0.00005 0.00055 0.00023 0.00076 2.10229 A25 1.93379 -0.00005 -0.00005 -0.00021 -0.00027 1.93353 A26 1.93079 0.00013 0.00026 0.00038 0.00064 1.93143 A27 1.94635 0.00000 0.00074 -0.00022 0.00051 1.94686 A28 1.88892 0.00003 -0.00103 0.00093 -0.00010 1.88883 A29 1.88949 0.00001 -0.00024 -0.00016 -0.00040 1.88909 A30 1.87226 -0.00014 0.00028 -0.00071 -0.00043 1.87183 A31 1.89523 0.00004 -0.00010 0.00039 0.00029 1.89552 A32 1.89503 -0.00004 0.00021 -0.00083 -0.00062 1.89441 A33 1.98638 -0.00002 -0.00000 0.00013 0.00013 1.98651 A34 1.87536 0.00003 -0.00012 0.00027 0.00014 1.87551 A35 1.90392 0.00003 -0.00008 0.00118 0.00109 1.90501 A36 1.90481 -0.00004 0.00009 -0.00113 -0.00103 1.90377 D1 -0.20982 0.00081 0.00708 0.01599 0.02324 -0.18658 D2 -2.95684 -0.00061 -0.01073 -0.01395 -0.02485 -2.98169 D3 2.95841 0.00075 0.00764 0.01156 0.01936 2.97777 D4 0.21139 -0.00067 -0.01017 -0.01839 -0.02873 0.18266 D5 2.18497 0.00004 0.00193 0.00905 0.01098 2.19595 D6 -2.06422 0.00008 0.00184 0.00913 0.01097 -2.05325 D7 0.06087 -0.00002 0.00211 0.00717 0.00928 0.07016 D8 -0.93018 -0.00002 0.00249 0.00464 0.00713 -0.92305 D9 1.10381 0.00002 0.00240 0.00472 0.00712 1.11093 D10 -3.05428 -0.00008 0.00267 0.00276 0.00543 -3.04885 D11 1.57080 -0.00259 0.00000 0.00000 0.00000 1.57080 D12 -1.62853 -0.00162 0.01325 -0.00061 0.01265 -1.61588 D13 -1.96556 -0.00091 0.01966 0.02968 0.04925 -1.91631 D14 1.11829 0.00006 0.03291 0.02907 0.06190 1.18019 D15 3.09414 0.00053 0.00655 -0.00085 0.00568 3.09982 D16 -0.06990 0.00058 0.00570 -0.00033 0.00536 -0.06454 D17 0.01121 -0.00044 -0.00694 -0.00018 -0.00714 0.00407 D18 3.13035 -0.00039 -0.00779 0.00034 -0.00746 3.12289 D19 -3.08796 -0.00055 -0.00684 -0.00011 -0.00702 -3.09498 D20 0.06327 -0.00059 -0.00784 0.00019 -0.00771 0.05555 D21 -0.00471 0.00043 0.00638 -0.00067 0.00573 0.00102 D22 -3.13666 0.00038 0.00538 -0.00037 0.00504 -3.13163 D23 -0.01148 0.00018 0.00316 0.00098 0.00412 -0.00736 D24 3.13434 0.00012 0.00134 0.00034 0.00168 3.13602 D25 -3.13067 0.00014 0.00402 0.00044 0.00444 -3.12622 D26 0.01515 0.00008 0.00220 -0.00019 0.00200 0.01715 D27 3.07155 -0.00005 0.01320 0.00971 0.02291 3.09446 D28 -1.11670 0.00004 0.01205 0.01099 0.02303 -1.09366 D29 0.96553 -0.00004 0.01305 0.01021 0.02325 0.98879 D30 -0.09322 -0.00001 0.01232 0.01025 0.02257 -0.07065 D31 2.00172 0.00009 0.01116 0.01153 0.02270 2.02442 D32 -2.19924 0.00000 0.01216 0.01075 0.02291 -2.17632 D33 0.00515 0.00008 0.00131 -0.00092 0.00039 0.00554 D34 -3.13742 -0.00003 -0.00080 -0.00047 -0.00126 -3.13868 D35 -3.14069 0.00014 0.00313 -0.00028 0.00285 -3.13785 D36 -0.00008 0.00003 0.00103 0.00017 0.00120 0.00112 D37 0.00175 -0.00009 -0.00203 0.00004 -0.00198 -0.00023 D38 3.13728 -0.00014 -0.00239 0.00048 -0.00191 3.13537 D39 -3.13886 0.00002 0.00008 -0.00041 -0.00032 -3.13919 D40 -0.00333 -0.00002 -0.00028 0.00003 -0.00025 -0.00358 D41 -0.00194 -0.00016 -0.00178 0.00074 -0.00105 -0.00299 D42 3.12989 -0.00011 -0.00076 0.00043 -0.00035 3.12954 D43 -3.13751 -0.00012 -0.00142 0.00030 -0.00112 -3.13863 D44 -0.00568 -0.00007 -0.00040 -0.00001 -0.00042 -0.00610 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.056433 0.001800 NO RMS Displacement 0.016911 0.001200 NO Predicted change in Energy=-2.186483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344378 -0.557267 0.296536 2 7 0 0.189406 0.410241 1.114104 3 6 0 1.229156 0.140181 2.066884 4 6 0 2.571366 0.259701 1.685313 5 6 0 3.546281 0.036935 2.658709 6 6 0 3.207027 -0.284603 3.968277 7 6 0 1.870778 -0.396994 4.331151 8 6 0 0.884847 -0.185060 3.374940 9 1 0 -0.162812 -0.279119 3.636008 10 1 0 1.595054 -0.652601 5.346941 11 1 0 3.987224 -0.449104 4.702017 12 1 0 4.591507 0.119420 2.382314 13 6 0 2.952340 0.587839 0.266503 14 1 0 4.033987 0.686217 0.169188 15 1 0 2.618132 -0.198981 -0.414344 16 1 0 2.492726 1.521410 -0.066736 17 8 0 0.147081 -1.663789 0.182579 18 6 0 -1.578396 -0.141850 -0.483904 19 1 0 -1.401148 -0.333115 -1.542622 20 1 0 -2.413980 -0.771330 -0.172840 21 1 0 -1.852159 0.905847 -0.350415 22 1 0 -0.356948 1.246023 1.258251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374560 0.000000 3 C 2.469124 1.435898 0.000000 4 C 3.331321 2.454114 1.400503 0.000000 5 C 4.590225 3.713997 2.393739 1.395558 0.000000 6 C 5.115516 4.211312 2.776277 2.431513 1.390485 7 C 4.605510 3.718606 2.413948 2.814699 2.406796 8 C 3.335581 2.439139 1.391165 2.428373 2.765050 9 H 3.355950 2.638043 2.139050 3.401656 3.848685 10 H 5.410829 4.585018 3.394283 3.897820 3.392542 11 H 6.179218 5.294810 3.859809 3.406987 2.146107 12 H 5.401050 4.590363 3.377178 2.141602 1.084295 13 C 3.490061 2.895475 2.532022 1.505270 2.525650 14 H 4.553302 3.968607 3.430231 2.149375 2.618614 15 H 3.067603 2.933602 2.863700 2.149683 3.218815 16 H 3.535821 2.816801 2.838439 2.160502 3.277452 17 O 1.216105 2.274012 2.824146 3.440230 4.536325 18 C 1.518044 2.446131 3.803736 4.699709 6.014174 19 H 2.132959 3.184437 4.491219 5.152850 6.501167 20 H 2.132929 3.135275 4.372602 5.419357 6.647982 21 H 2.198329 2.560943 3.990499 4.912155 6.241233 22 H 2.043748 1.008867 2.095830 3.119333 4.319534 6 7 8 9 10 6 C 0.000000 7 C 1.389198 0.000000 8 C 2.398850 1.389719 0.000000 9 H 3.386185 2.152350 1.083786 0.000000 10 H 2.152811 1.083138 2.147505 2.481305 0.000000 11 H 1.083578 2.149325 3.384612 4.288131 2.485924 12 H 2.143665 3.386298 3.849330 4.932964 4.285296 13 C 3.811712 4.319842 3.812385 4.670048 5.402941 14 H 4.007423 4.814017 4.577451 5.528457 5.877922 15 H 4.422839 4.808064 4.166911 4.913799 5.868975 16 H 4.478084 4.838234 4.164426 4.899398 5.902545 17 O 5.059341 4.667607 3.594733 3.733566 5.458000 18 C 6.537780 5.928461 4.578220 4.358485 6.658108 19 H 7.183846 6.723898 5.424953 5.324904 7.519667 20 H 6.998676 6.227778 4.879827 4.451668 6.823081 21 H 6.757487 6.121660 4.749689 4.488831 6.838999 22 H 4.731700 4.135818 2.840849 2.831515 4.912482 11 12 13 14 15 11 H 0.000000 12 H 2.463616 0.000000 13 C 4.671190 2.717156 0.000000 14 H 4.673081 2.351598 1.090463 0.000000 15 H 5.302276 3.437570 1.092856 1.768822 0.000000 16 H 5.371913 3.516859 1.092634 1.768811 1.759631 17 O 6.053716 5.269876 3.598104 4.542108 2.933952 18 C 7.613429 6.808169 4.650067 5.710610 4.197493 19 H 8.248850 7.177871 4.803536 5.788785 4.176795 20 H 8.052544 7.509933 5.553175 6.619494 5.070311 21 H 7.839729 7.043231 4.854372 5.913116 4.605239 22 H 5.796966 5.198073 3.516840 4.558482 3.706307 16 17 18 19 20 16 H 0.000000 17 O 3.963547 0.000000 18 C 4.417522 2.395364 0.000000 19 H 4.558483 2.672831 1.090360 0.000000 20 H 5.416980 2.735295 1.091424 1.759023 0.000000 21 H 4.397433 3.299102 1.091070 1.777582 1.777666 22 H 3.154691 3.142948 2.540320 3.380669 3.217003 21 22 21 H 0.000000 22 H 2.222426 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1709745 0.7521820 0.6308913 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.3018870954 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.07D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.008559 -0.007515 0.010317 Rot= 1.000000 0.000554 -0.000601 -0.000167 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725038882 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001673897 0.000846718 -0.001578806 2 7 -0.002526384 -0.002102228 0.002490926 3 6 0.000795679 0.003371362 -0.000259193 4 6 0.000018652 -0.002053425 -0.000732729 5 6 0.000001045 -0.000044139 0.000191054 6 6 0.000175178 0.000022603 -0.000124750 7 6 -0.000218041 0.000025139 -0.000092489 8 6 -0.000023134 0.000023856 0.000114257 9 1 -0.000004839 0.000022712 -0.000006764 10 1 0.000048530 -0.000009032 0.000021309 11 1 -0.000041053 -0.000013324 0.000036507 12 1 -0.000005299 0.000013514 -0.000026445 13 6 0.000079551 -0.000157777 0.000044965 14 1 -0.000006142 0.000076191 0.000026656 15 1 0.000001305 0.000130287 0.000021470 16 1 -0.000026072 0.000040813 -0.000066963 17 8 -0.000020809 -0.000234825 0.000021399 18 6 0.000040901 -0.000068195 -0.000054853 19 1 0.000004950 0.000025728 0.000009087 20 1 -0.000029735 0.000023114 0.000038445 21 1 -0.000015744 0.000035637 0.000036049 22 1 0.000077564 0.000025269 -0.000109132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003371362 RMS 0.000780020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002167251 RMS 0.000327972 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 11 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.84D-05 DEPred=-2.19D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.8643D+00 3.4065D-01 Trust test= 1.30D+00 RLast= 1.14D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00014 0.00142 0.00290 0.01624 0.01868 Eigenvalues --- 0.01915 0.02132 0.02196 0.02221 0.02240 Eigenvalues --- 0.02278 0.02494 0.02586 0.04476 0.06393 Eigenvalues --- 0.06756 0.06854 0.07085 0.13766 0.14947 Eigenvalues --- 0.15445 0.15608 0.15881 0.15966 0.16032 Eigenvalues --- 0.16074 0.16145 0.16330 0.16590 0.17687 Eigenvalues --- 0.21908 0.22167 0.23516 0.23876 0.24328 Eigenvalues --- 0.26306 0.28184 0.31541 0.32464 0.33416 Eigenvalues --- 0.34368 0.34598 0.34778 0.34802 0.35031 Eigenvalues --- 0.35505 0.35616 0.35631 0.36324 0.36846 Eigenvalues --- 0.42186 0.43579 0.46605 0.46975 0.47287 Eigenvalues --- 0.47940 0.49718 0.52503 0.956391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.30189071D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49125 -0.49125 Iteration 1 RMS(Cart)= 0.00892285 RMS(Int)= 0.00011243 Iteration 2 RMS(Cart)= 0.00014555 RMS(Int)= 0.00006038 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006038 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59754 -0.00018 -0.00125 -0.00058 -0.00183 2.59571 R2 2.29810 0.00020 0.00021 0.00028 0.00049 2.29859 R3 2.86869 -0.00001 0.00001 0.00002 0.00004 2.86872 R4 2.71345 -0.00026 0.00009 -0.00071 -0.00062 2.71283 R5 1.90648 -0.00004 -0.00024 -0.00006 -0.00030 1.90618 R6 2.64657 0.00010 -0.00006 0.00010 0.00005 2.64662 R7 2.62892 0.00003 -0.00039 0.00036 -0.00003 2.62889 R8 2.63722 0.00010 -0.00003 0.00020 0.00017 2.63740 R9 2.84455 0.00001 0.00012 0.00003 0.00015 2.84470 R10 2.62764 -0.00008 0.00015 -0.00026 -0.00012 2.62752 R11 2.04902 0.00000 -0.00003 0.00005 0.00002 2.04904 R12 2.62520 0.00009 -0.00005 0.00023 0.00018 2.62538 R13 2.04767 -0.00000 0.00001 -0.00001 -0.00000 2.04766 R14 2.62619 -0.00012 0.00008 -0.00028 -0.00020 2.62599 R15 2.04683 0.00001 -0.00001 0.00002 0.00002 2.04685 R16 2.04806 0.00000 -0.00010 -0.00003 -0.00013 2.04793 R17 2.06068 -0.00000 -0.00005 0.00001 -0.00004 2.06064 R18 2.06520 -0.00011 -0.00010 -0.00013 -0.00022 2.06497 R19 2.06478 0.00007 0.00014 0.00003 0.00018 2.06495 R20 2.06048 -0.00001 -0.00023 0.00013 -0.00010 2.06038 R21 2.06249 0.00002 0.00010 -0.00008 0.00001 2.06251 R22 2.06182 0.00004 -0.00001 0.00013 0.00012 2.06194 A1 2.14033 0.00015 -0.00009 0.00041 0.00031 2.14065 A2 2.01401 -0.00016 0.00026 -0.00029 -0.00003 2.01398 A3 2.12861 0.00001 -0.00013 -0.00010 -0.00023 2.12838 A4 2.14537 0.00035 0.00188 0.00110 0.00264 2.14801 A5 2.04630 0.00020 0.00436 0.00000 0.00402 2.05032 A6 2.04109 -0.00016 0.00134 0.00203 0.00300 2.04409 A7 2.09109 0.00022 -0.00005 0.00070 0.00063 2.09172 A8 2.08135 -0.00025 -0.00011 -0.00066 -0.00079 2.08056 A9 2.10985 0.00006 0.00045 -0.00013 0.00031 2.11016 A10 2.05539 -0.00010 -0.00015 -0.00005 -0.00020 2.05519 A11 2.11527 0.00016 0.00002 0.00044 0.00046 2.11573 A12 2.11230 -0.00006 0.00013 -0.00036 -0.00023 2.11207 A13 2.12160 0.00003 -0.00015 0.00008 -0.00007 2.12154 A14 2.07541 -0.00004 0.00022 -0.00025 -0.00003 2.07538 A15 2.08617 0.00002 -0.00007 0.00017 0.00010 2.08627 A16 2.09370 0.00001 0.00011 0.00002 0.00012 2.09383 A17 2.09113 0.00005 -0.00014 0.00027 0.00013 2.09127 A18 2.09834 -0.00006 0.00003 -0.00029 -0.00026 2.09809 A19 2.08327 0.00002 0.00003 -0.00001 0.00002 2.08329 A20 2.10473 -0.00007 -0.00000 -0.00030 -0.00030 2.10443 A21 2.09517 0.00004 -0.00003 0.00031 0.00028 2.09545 A22 2.10252 -0.00002 -0.00027 0.00009 -0.00018 2.10235 A23 2.07834 -0.00000 -0.00010 -0.00030 -0.00040 2.07794 A24 2.10229 0.00002 0.00037 0.00021 0.00058 2.10287 A25 1.93353 -0.00003 -0.00013 -0.00010 -0.00023 1.93330 A26 1.93143 0.00008 0.00031 0.00044 0.00075 1.93218 A27 1.94686 0.00003 0.00025 0.00023 0.00048 1.94734 A28 1.88883 0.00003 -0.00005 0.00023 0.00018 1.88901 A29 1.88909 -0.00004 -0.00020 -0.00043 -0.00063 1.88846 A30 1.87183 -0.00007 -0.00021 -0.00039 -0.00060 1.87124 A31 1.89552 0.00002 0.00014 0.00006 0.00021 1.89572 A32 1.89441 0.00001 -0.00030 0.00005 -0.00026 1.89415 A33 1.98651 -0.00004 0.00006 -0.00005 0.00001 1.98652 A34 1.87551 0.00003 0.00007 0.00025 0.00033 1.87583 A35 1.90501 0.00001 0.00054 -0.00025 0.00028 1.90529 A36 1.90377 -0.00002 -0.00051 -0.00004 -0.00055 1.90323 D1 -0.18658 0.00070 0.01142 0.00557 0.01703 -0.16955 D2 -2.98169 -0.00057 -0.01221 -0.00523 -0.01748 -2.99917 D3 2.97777 0.00064 0.00951 0.00465 0.01421 2.99199 D4 0.18266 -0.00062 -0.01411 -0.00614 -0.02030 0.16236 D5 2.19595 0.00001 0.00539 -0.00834 -0.00295 2.19300 D6 -2.05325 0.00006 0.00539 -0.00798 -0.00259 -2.05584 D7 0.07016 0.00001 0.00456 -0.00803 -0.00347 0.06669 D8 -0.92305 -0.00004 0.00350 -0.00925 -0.00575 -0.92880 D9 1.11093 0.00000 0.00350 -0.00889 -0.00539 1.10554 D10 -3.04885 -0.00004 0.00267 -0.00894 -0.00627 -3.05512 D11 1.57080 -0.00217 0.00000 0.00000 -0.00000 1.57080 D12 -1.61588 -0.00147 0.00621 -0.00230 0.00392 -1.61197 D13 -1.91631 -0.00084 0.02419 0.01039 0.03458 -1.88173 D14 1.18019 -0.00014 0.03041 0.00810 0.03850 1.21869 D15 3.09982 0.00040 0.00279 -0.00022 0.00257 3.10239 D16 -0.06454 0.00047 0.00263 0.00125 0.00388 -0.06066 D17 0.00407 -0.00030 -0.00351 0.00213 -0.00138 0.00268 D18 3.12289 -0.00023 -0.00367 0.00359 -0.00008 3.12281 D19 -3.09498 -0.00040 -0.00345 0.00032 -0.00313 -3.09811 D20 0.05555 -0.00044 -0.00379 0.00062 -0.00317 0.05239 D21 0.00102 0.00031 0.00282 -0.00198 0.00084 0.00186 D22 -3.13163 0.00027 0.00247 -0.00168 0.00080 -3.13083 D23 -0.00736 0.00012 0.00202 -0.00083 0.00119 -0.00617 D24 3.13602 0.00009 0.00083 -0.00020 0.00062 3.13664 D25 -3.12622 0.00005 0.00218 -0.00230 -0.00012 -3.12634 D26 0.01715 0.00002 0.00098 -0.00167 -0.00069 0.01646 D27 3.09446 -0.00009 0.01126 -0.00873 0.00253 3.09699 D28 -1.09366 -0.00002 0.01132 -0.00821 0.00310 -1.09056 D29 0.98879 -0.00004 0.01142 -0.00826 0.00316 0.99195 D30 -0.07065 -0.00001 0.01109 -0.00721 0.00388 -0.06677 D31 2.02442 0.00005 0.01115 -0.00670 0.00445 2.02887 D32 -2.17632 0.00003 0.01126 -0.00674 0.00451 -2.17181 D33 0.00554 0.00005 0.00019 -0.00064 -0.00045 0.00509 D34 -3.13868 -0.00002 -0.00062 0.00004 -0.00058 -3.13926 D35 -3.13785 0.00008 0.00140 -0.00127 0.00013 -3.13772 D36 0.00112 0.00001 0.00059 -0.00059 -0.00001 0.00111 D37 -0.00023 -0.00005 -0.00097 0.00083 -0.00014 -0.00037 D38 3.13537 -0.00010 -0.00094 0.00077 -0.00016 3.13521 D39 -3.13919 0.00002 -0.00016 0.00015 -0.00001 -3.13919 D40 -0.00358 -0.00003 -0.00012 0.00009 -0.00003 -0.00361 D41 -0.00299 -0.00013 -0.00051 0.00046 -0.00006 -0.00304 D42 3.12954 -0.00009 -0.00017 0.00015 -0.00002 3.12952 D43 -3.13863 -0.00008 -0.00055 0.00052 -0.00003 -3.13866 D44 -0.00610 -0.00004 -0.00021 0.00021 0.00001 -0.00610 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.036424 0.001800 NO RMS Displacement 0.008953 0.001200 NO Predicted change in Energy=-6.541160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349762 -0.562212 0.303794 2 7 0 0.185566 0.405063 1.118995 3 6 0 1.227680 0.139347 2.069917 4 6 0 2.569095 0.260634 1.686017 5 6 0 3.545855 0.038736 2.657891 6 6 0 3.208970 -0.284932 3.967481 7 6 0 1.873369 -0.399931 4.332284 8 6 0 0.885689 -0.188268 3.377969 9 1 0 -0.161506 -0.284204 3.639925 10 1 0 1.599924 -0.657392 5.348232 11 1 0 3.990361 -0.449247 4.699988 12 1 0 4.590543 0.123123 2.379995 13 6 0 2.947816 0.591277 0.267102 14 1 0 4.029432 0.688079 0.168109 15 1 0 2.610844 -0.192735 -0.415430 16 1 0 2.489748 1.526663 -0.063472 17 8 0 0.131618 -1.674607 0.201853 18 6 0 -1.574621 -0.141348 -0.488108 19 1 0 -1.390282 -0.337425 -1.544679 20 1 0 -2.416810 -0.764056 -0.181228 21 1 0 -1.842789 0.908540 -0.360084 22 1 0 -0.343650 1.254895 1.242303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373590 0.000000 3 C 2.469757 1.435570 0.000000 4 C 3.332768 2.454299 1.400530 0.000000 5 C 4.591159 3.714019 2.393694 1.395650 0.000000 6 C 5.115082 4.210812 2.776017 2.431493 1.390423 7 C 4.604061 3.717784 2.413718 2.814801 2.406912 8 C 3.334175 2.438274 1.391146 2.428594 2.765235 9 H 3.352984 2.636407 2.138729 3.401586 3.848793 10 H 5.408945 4.584284 3.394216 3.897932 3.392517 11 H 6.178669 5.294320 3.859549 3.407044 2.146130 12 H 5.402491 4.590581 3.377167 2.141674 1.084307 13 C 3.493694 2.896622 2.532440 1.505349 2.525634 14 H 4.556202 3.969834 3.430422 2.149265 2.618112 15 H 3.069036 2.931518 2.863629 2.150202 3.220734 16 H 3.544164 2.822316 2.840566 2.160981 3.276447 17 O 1.216363 2.273562 2.825145 3.448071 4.541440 18 C 1.518064 2.445324 3.804626 4.696679 6.012406 19 H 2.133088 3.182726 4.488468 5.145069 6.493731 20 H 2.132763 3.135248 4.377911 5.421793 6.652702 21 H 2.198403 2.560350 3.990532 4.906224 6.237165 22 H 2.045169 1.008706 2.097253 3.109585 4.314068 6 7 8 9 10 6 C 0.000000 7 C 1.389294 0.000000 8 C 2.398854 1.389614 0.000000 9 H 3.386356 2.152550 1.083718 0.000000 10 H 2.152726 1.083148 2.147590 2.481978 0.000000 11 H 1.083577 2.149255 3.384499 4.288237 2.485505 12 H 2.143680 3.386452 3.849527 4.933084 4.285258 13 C 3.811659 4.320026 3.812814 4.670149 5.403134 14 H 4.006886 4.813806 4.577587 5.528364 5.877625 15 H 4.424496 4.809115 4.167260 4.913268 5.870065 16 H 4.477470 4.838838 4.166235 4.901382 5.903255 17 O 5.057790 4.660359 3.586856 3.720145 5.447555 18 C 6.538780 5.932258 4.582781 4.365543 6.663851 19 H 7.179121 6.722649 5.425381 5.328494 7.520367 20 H 7.006479 6.237789 4.889368 4.462944 6.835236 21 H 6.758141 6.127009 4.756115 4.499937 6.847575 22 H 4.734847 4.147481 2.855707 2.854925 4.928790 11 12 13 14 15 11 H 0.000000 12 H 2.463777 0.000000 13 C 4.671196 2.716990 0.000000 14 H 4.672576 2.350843 1.090442 0.000000 15 H 5.304373 3.439967 1.092737 1.768825 0.000000 16 H 5.370904 3.514796 1.092727 1.768467 1.759223 17 O 6.051828 5.278082 3.615170 4.558111 2.953565 18 C 7.614472 6.804793 4.643223 5.702980 4.186412 19 H 8.243767 7.168364 4.792090 5.775690 4.159946 20 H 8.060845 7.513318 5.551318 6.617006 5.065428 21 H 7.840508 7.036525 4.841892 5.900048 4.588107 22 H 5.800288 5.188594 3.496449 4.538614 3.684121 16 17 18 19 20 16 H 0.000000 17 O 3.984884 0.000000 18 C 4.413806 2.395450 0.000000 19 H 4.552300 2.674810 1.090306 0.000000 20 H 5.416232 2.733192 1.091431 1.759196 0.000000 21 H 4.386449 3.299501 1.091132 1.777767 1.777376 22 H 3.131622 3.144900 2.541478 3.376120 3.224995 21 22 21 H 0.000000 22 H 2.221492 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1701882 0.7519154 0.6309250 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.2616367146 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.07D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.006562 -0.005943 0.007007 Rot= 1.000000 0.000525 -0.000468 0.000112 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725047514 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001468239 0.000515214 -0.001499523 2 7 -0.002129540 -0.001649592 0.002255697 3 6 0.000700867 0.002959231 -0.000228601 4 6 0.000015903 -0.001871287 -0.000593047 5 6 0.000006967 -0.000021557 0.000113235 6 6 0.000096946 0.000017925 -0.000083035 7 6 -0.000120849 0.000012783 -0.000040608 8 6 0.000024130 0.000049915 0.000093107 9 1 -0.000005405 0.000016148 -0.000006078 10 1 0.000030646 -0.000006378 0.000010480 11 1 -0.000022719 -0.000008336 0.000022861 12 1 -0.000007106 0.000004261 -0.000015468 13 6 0.000033008 -0.000072509 0.000053130 14 1 -0.000000273 0.000046881 0.000003850 15 1 0.000010819 0.000036573 0.000011273 16 1 -0.000011780 0.000038440 -0.000019449 17 8 -0.000037475 -0.000064871 0.000010627 18 6 -0.000023798 -0.000040063 0.000045465 19 1 0.000003199 0.000019013 -0.000031009 20 1 -0.000004452 0.000015413 -0.000001364 21 1 0.000004925 0.000022262 -0.000002282 22 1 -0.000032252 -0.000019467 -0.000099260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002959231 RMS 0.000677198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001986496 RMS 0.000295889 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 11 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.63D-06 DEPred=-6.54D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 1.8643D+00 1.9447D-01 Trust test= 1.32D+00 RLast= 6.48D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00014 0.00147 0.00213 0.01626 0.01855 Eigenvalues --- 0.01912 0.02101 0.02196 0.02213 0.02240 Eigenvalues --- 0.02268 0.02418 0.02509 0.04451 0.06380 Eigenvalues --- 0.06758 0.06856 0.07097 0.13649 0.14927 Eigenvalues --- 0.15418 0.15694 0.15891 0.15970 0.15991 Eigenvalues --- 0.16075 0.16197 0.16314 0.16586 0.17538 Eigenvalues --- 0.21666 0.22002 0.23532 0.23691 0.24169 Eigenvalues --- 0.26325 0.27854 0.31540 0.32473 0.33365 Eigenvalues --- 0.34335 0.34644 0.34747 0.34800 0.34970 Eigenvalues --- 0.35501 0.35604 0.35627 0.36277 0.36373 Eigenvalues --- 0.41619 0.43597 0.46559 0.46981 0.47288 Eigenvalues --- 0.47844 0.49563 0.52569 0.954821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.69844114D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98299 -1.25987 0.27689 Iteration 1 RMS(Cart)= 0.00561401 RMS(Int)= 0.00003385 Iteration 2 RMS(Cart)= 0.00005384 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000590 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000192 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59571 -0.00000 -0.00110 0.00034 -0.00076 2.59495 R2 2.29859 0.00004 0.00036 -0.00013 0.00023 2.29882 R3 2.86872 0.00002 0.00003 0.00013 0.00016 2.86888 R4 2.71283 -0.00013 -0.00066 -0.00004 -0.00070 2.71213 R5 1.90618 -0.00001 -0.00016 0.00001 -0.00015 1.90603 R6 2.64662 0.00005 0.00008 -0.00007 0.00000 2.64662 R7 2.62889 0.00004 0.00019 -0.00001 0.00018 2.62906 R8 2.63740 0.00005 0.00018 0.00005 0.00023 2.63763 R9 2.84470 -0.00003 0.00008 -0.00021 -0.00013 2.84457 R10 2.62752 -0.00006 -0.00020 -0.00006 -0.00025 2.62727 R11 2.04904 -0.00000 0.00004 -0.00004 -0.00000 2.04904 R12 2.62538 0.00004 0.00021 -0.00000 0.00020 2.62559 R13 2.04766 0.00000 -0.00001 0.00001 0.00000 2.04767 R14 2.62599 -0.00006 -0.00024 -0.00002 -0.00026 2.62573 R15 2.04685 0.00000 0.00002 -0.00001 0.00001 2.04687 R16 2.04793 0.00000 -0.00007 0.00001 -0.00006 2.04787 R17 2.06064 0.00000 -0.00001 0.00001 0.00000 2.06064 R18 2.06497 -0.00004 -0.00017 0.00012 -0.00005 2.06493 R19 2.06495 0.00004 0.00009 0.00006 0.00015 2.06511 R20 2.06038 0.00003 0.00003 0.00008 0.00011 2.06049 R21 2.06251 -0.00001 -0.00004 -0.00004 -0.00009 2.06242 R22 2.06194 0.00002 0.00012 -0.00002 0.00011 2.06205 A1 2.14065 0.00009 0.00036 0.00004 0.00039 2.14104 A2 2.01398 -0.00010 -0.00018 -0.00013 -0.00030 2.01368 A3 2.12838 0.00001 -0.00015 0.00009 -0.00006 2.12832 A4 2.14801 0.00025 0.00154 0.00059 0.00212 2.15013 A5 2.05032 0.00011 0.00149 -0.00055 0.00093 2.05125 A6 2.04409 -0.00005 0.00220 0.00020 0.00240 2.04649 A7 2.09172 0.00016 0.00065 0.00021 0.00087 2.09259 A8 2.08056 -0.00013 -0.00071 -0.00008 -0.00078 2.07978 A9 2.11016 -0.00001 0.00005 -0.00016 -0.00010 2.11006 A10 2.05519 -0.00003 -0.00011 0.00010 -0.00001 2.05518 A11 2.11573 0.00008 0.00044 -0.00008 0.00036 2.11609 A12 2.11207 -0.00005 -0.00030 -0.00003 -0.00033 2.11174 A13 2.12154 0.00002 0.00002 0.00001 0.00003 2.12156 A14 2.07538 -0.00003 -0.00015 -0.00004 -0.00019 2.07519 A15 2.08627 0.00001 0.00014 0.00002 0.00016 2.08643 A16 2.09383 0.00000 0.00006 -0.00007 -0.00001 2.09382 A17 2.09127 0.00003 0.00021 0.00010 0.00031 2.09158 A18 2.09809 -0.00003 -0.00027 -0.00003 -0.00030 2.09779 A19 2.08329 0.00001 0.00000 0.00001 0.00001 2.08331 A20 2.10443 -0.00004 -0.00029 -0.00007 -0.00036 2.10407 A21 2.09545 0.00003 0.00029 0.00006 0.00035 2.09580 A22 2.10235 0.00001 -0.00002 0.00011 0.00008 2.10243 A23 2.07794 -0.00001 -0.00034 -0.00014 -0.00048 2.07746 A24 2.10287 0.00001 0.00036 0.00003 0.00039 2.10326 A25 1.93330 0.00000 -0.00015 0.00017 0.00001 1.93331 A26 1.93218 0.00003 0.00056 -0.00002 0.00054 1.93273 A27 1.94734 -0.00000 0.00033 -0.00019 0.00014 1.94748 A28 1.88901 0.00001 0.00021 -0.00010 0.00010 1.88911 A29 1.88846 -0.00002 -0.00051 -0.00002 -0.00053 1.88793 A30 1.87124 -0.00001 -0.00047 0.00017 -0.00030 1.87093 A31 1.89572 0.00002 0.00012 0.00002 0.00015 1.89587 A32 1.89415 0.00002 -0.00008 0.00022 0.00014 1.89429 A33 1.98652 -0.00002 -0.00002 -0.00004 -0.00006 1.98646 A34 1.87583 0.00000 0.00028 -0.00007 0.00021 1.87605 A35 1.90529 -0.00001 -0.00003 -0.00025 -0.00028 1.90501 A36 1.90323 -0.00000 -0.00025 0.00011 -0.00014 1.90308 D1 -0.16955 0.00060 0.01030 0.00103 0.01131 -0.15824 D2 -2.99917 -0.00054 -0.01030 0.00014 -0.01013 -3.00930 D3 2.99199 0.00057 0.00861 0.00092 0.00951 3.00149 D4 0.16236 -0.00056 -0.01200 0.00003 -0.01194 0.15043 D5 2.19300 -0.00000 -0.00594 0.00099 -0.00494 2.18806 D6 -2.05584 0.00002 -0.00558 0.00105 -0.00454 -2.06038 D7 0.06669 0.00002 -0.00598 0.00132 -0.00466 0.06203 D8 -0.92880 -0.00003 -0.00763 0.00089 -0.00674 -0.93554 D9 1.10554 -0.00000 -0.00727 0.00094 -0.00633 1.09921 D10 -3.05512 -0.00001 -0.00767 0.00121 -0.00645 -3.06157 D11 1.57080 -0.00199 -0.00000 0.00000 -0.00000 1.57079 D12 -1.61197 -0.00136 0.00035 -0.00060 -0.00026 -1.61222 D13 -1.88173 -0.00083 0.02036 0.00076 0.02114 -1.86059 D14 1.21869 -0.00020 0.02071 0.00016 0.02089 1.23958 D15 3.10239 0.00035 0.00096 -0.00053 0.00042 3.10281 D16 -0.06066 0.00040 0.00233 -0.00075 0.00157 -0.05909 D17 0.00268 -0.00028 0.00062 0.00007 0.00070 0.00338 D18 3.12281 -0.00023 0.00199 -0.00015 0.00185 3.12466 D19 -3.09811 -0.00035 -0.00113 0.00029 -0.00084 -3.09895 D20 0.05239 -0.00039 -0.00098 0.00028 -0.00070 0.05169 D21 0.00186 0.00029 -0.00076 -0.00031 -0.00107 0.00079 D22 -3.13083 0.00025 -0.00061 -0.00032 -0.00093 -3.13176 D23 -0.00617 0.00011 0.00003 0.00011 0.00014 -0.00602 D24 3.13664 0.00008 0.00015 -0.00006 0.00009 3.13673 D25 -3.12634 0.00006 -0.00135 0.00033 -0.00102 -3.12736 D26 0.01646 0.00003 -0.00123 0.00016 -0.00107 0.01539 D27 3.09699 -0.00006 -0.00386 -0.00091 -0.00477 3.09222 D28 -1.09056 -0.00003 -0.00333 -0.00094 -0.00427 -1.09483 D29 0.99195 -0.00003 -0.00333 -0.00087 -0.00420 0.98775 D30 -0.06677 -0.00000 -0.00244 -0.00114 -0.00357 -0.07034 D31 2.02887 0.00002 -0.00191 -0.00117 -0.00308 2.02579 D32 -2.17181 0.00002 -0.00191 -0.00109 -0.00300 -2.17481 D33 0.00509 0.00005 -0.00055 -0.00006 -0.00061 0.00448 D34 -3.13926 -0.00002 -0.00022 -0.00009 -0.00031 -3.13957 D35 -3.13772 0.00009 -0.00066 0.00011 -0.00056 -3.13828 D36 0.00111 0.00002 -0.00034 0.00009 -0.00025 0.00086 D37 -0.00037 -0.00005 0.00041 -0.00017 0.00024 -0.00013 D38 3.13521 -0.00009 0.00037 0.00008 0.00045 3.13566 D39 -3.13919 0.00002 0.00008 -0.00015 -0.00006 -3.13926 D40 -0.00361 -0.00002 0.00004 0.00010 0.00014 -0.00347 D41 -0.00304 -0.00012 0.00024 0.00035 0.00059 -0.00245 D42 3.12952 -0.00008 0.00008 0.00036 0.00044 3.12996 D43 -3.13866 -0.00007 0.00028 0.00010 0.00038 -3.13827 D44 -0.00610 -0.00004 0.00012 0.00011 0.00023 -0.00586 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.020972 0.001800 NO RMS Displacement 0.005612 0.001200 NO Predicted change in Energy=-1.762487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353792 -0.565700 0.307673 2 7 0 0.183018 0.400572 1.122414 3 6 0 1.226913 0.137056 2.071434 4 6 0 2.567828 0.259970 1.686298 5 6 0 3.545824 0.039340 2.657392 6 6 0 3.210596 -0.284766 3.967157 7 6 0 1.875358 -0.400848 4.333358 8 6 0 0.886617 -0.190091 3.380144 9 1 0 -0.160318 -0.286377 3.642881 10 1 0 1.603532 -0.658293 5.349752 11 1 0 3.992645 -0.448385 4.699119 12 1 0 4.590098 0.125120 2.378372 13 6 0 2.945312 0.592375 0.267537 14 1 0 4.026433 0.694932 0.168929 15 1 0 2.612584 -0.192977 -0.415495 16 1 0 2.482883 1.525598 -0.063342 17 8 0 0.120520 -1.681817 0.212033 18 6 0 -1.572747 -0.139829 -0.490794 19 1 0 -1.383007 -0.334958 -1.546642 20 1 0 -2.418825 -0.759918 -0.189524 21 1 0 -1.838139 0.910853 -0.363016 22 1 0 -0.336243 1.258143 1.233173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373190 0.000000 3 C 2.470495 1.435199 0.000000 4 C 3.334397 2.454598 1.400532 0.000000 5 C 4.592849 3.714177 2.393793 1.395771 0.000000 6 C 5.116210 4.210519 2.776093 2.431502 1.390290 7 C 4.604610 3.717049 2.413737 2.814804 2.406883 8 C 3.334633 2.437474 1.391240 2.428609 2.765211 9 H 3.352472 2.634868 2.138493 3.401395 3.848736 10 H 5.409460 4.583606 3.394377 3.897945 3.392343 11 H 6.179812 5.294034 3.859630 3.407192 2.146200 12 H 5.404357 4.590824 3.377184 2.141665 1.084306 13 C 3.496689 2.897908 2.532638 1.505281 2.525445 14 H 4.560133 3.970846 3.430461 2.149216 2.617868 15 H 3.075919 2.936027 2.865976 2.150511 3.219867 16 H 3.543713 2.821539 2.839503 2.161081 3.277378 17 O 1.216485 2.273553 2.826619 3.454462 4.546963 18 C 1.518146 2.444829 3.805230 4.695097 6.011901 19 H 2.133309 3.180770 4.486085 5.139547 6.489020 20 H 2.132906 3.136480 4.382681 5.424535 6.657386 21 H 2.198481 2.559681 3.989969 4.902640 6.234538 22 H 2.045302 1.008626 2.098326 3.104078 4.310954 6 7 8 9 10 6 C 0.000000 7 C 1.389402 0.000000 8 C 2.398838 1.389477 0.000000 9 H 3.386475 2.152636 1.083685 0.000000 10 H 2.152614 1.083155 2.147682 2.482519 0.000000 11 H 1.083578 2.149172 3.384349 4.288238 2.485004 12 H 2.143659 3.386507 3.849504 4.933028 4.285139 13 C 3.811422 4.319976 3.812978 4.670127 5.403097 14 H 4.006486 4.813556 4.577511 5.528127 5.877295 15 H 4.424215 4.810231 4.169634 4.916108 5.871353 16 H 4.477936 4.838518 4.165243 4.899577 5.902901 17 O 5.059770 4.658934 3.584561 3.714410 5.444546 18 C 6.540237 5.935488 4.586411 4.370778 6.668549 19 H 7.176746 6.722774 5.426361 5.331836 7.522248 20 H 7.013853 6.247031 4.898283 4.473524 6.846405 21 H 6.757930 6.129156 4.758952 4.505070 6.851499 22 H 4.736591 4.153863 2.863957 2.867609 4.937781 11 12 13 14 15 11 H 0.000000 12 H 2.464087 0.000000 13 C 4.671082 2.716482 0.000000 14 H 4.672358 2.350327 1.090442 0.000000 15 H 5.303685 3.437650 1.092711 1.768870 0.000000 16 H 5.371874 3.516200 1.092807 1.768192 1.759072 17 O 6.053812 5.285374 3.626910 4.572411 2.969986 18 C 7.616035 6.803159 4.639401 5.699375 4.186346 19 H 8.241361 7.162080 4.783883 5.767660 4.155045 20 H 8.068632 7.516807 5.550816 6.617131 5.068290 21 H 7.840330 7.032412 4.835331 5.892605 4.585862 22 H 5.802093 5.183055 3.484867 4.525789 3.676878 16 17 18 19 20 16 H 0.000000 17 O 3.993006 0.000000 18 C 4.405054 2.395589 0.000000 19 H 4.539488 2.677229 1.090362 0.000000 20 H 5.409828 2.731193 1.091385 1.759340 0.000000 21 H 4.374808 3.299843 1.091189 1.777684 1.777293 22 H 3.114475 3.145587 2.540735 3.370617 3.230136 21 22 21 H 0.000000 22 H 2.219036 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1699566 0.7514235 0.6306927 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.1952016537 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.07D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.004313 -0.004038 0.004137 Rot= 1.000000 0.000357 -0.000309 0.000151 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725049733 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001375627 0.000329796 -0.001374479 2 7 -0.002044812 -0.001467465 0.001866145 3 6 0.000653059 0.002887444 0.000015717 4 6 0.000024906 -0.001804905 -0.000507381 5 6 0.000002926 -0.000001124 0.000003981 6 6 0.000002661 -0.000000457 -0.000009469 7 6 -0.000010933 0.000004045 0.000008258 8 6 0.000009605 -0.000010047 0.000013429 9 1 0.000000058 -0.000000121 0.000003904 10 1 0.000000520 -0.000000820 -0.000001199 11 1 -0.000000304 -0.000000995 -0.000000436 12 1 -0.000000720 0.000003255 -0.000001382 13 6 0.000013878 0.000014327 -0.000012089 14 1 0.000000512 0.000003280 -0.000003474 15 1 0.000003887 -0.000002182 0.000003812 16 1 -0.000002155 -0.000000716 0.000005318 17 8 -0.000023481 0.000046562 -0.000007040 18 6 -0.000016965 0.000007303 0.000034763 19 1 0.000001302 0.000000890 -0.000010755 20 1 0.000008766 -0.000002175 -0.000009681 21 1 0.000005749 -0.000000236 -0.000011612 22 1 -0.000004090 -0.000005659 -0.000006331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002887444 RMS 0.000627568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001930649 RMS 0.000284492 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 11 out of 41 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= -2.22D-06 DEPred=-1.76D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 1.8643D+00 1.2226D-01 Trust test= 1.26D+00 RLast= 4.08D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00014 0.00144 0.00187 0.01629 0.01844 Eigenvalues --- 0.01908 0.01988 0.02191 0.02197 0.02238 Eigenvalues --- 0.02249 0.02346 0.02503 0.04463 0.06398 Eigenvalues --- 0.06760 0.06853 0.07081 0.13495 0.14733 Eigenvalues --- 0.15217 0.15675 0.15780 0.15922 0.15984 Eigenvalues --- 0.16058 0.16157 0.16307 0.16584 0.17491 Eigenvalues --- 0.21146 0.21985 0.23415 0.23733 0.24044 Eigenvalues --- 0.26328 0.27630 0.31535 0.32459 0.33348 Eigenvalues --- 0.34306 0.34606 0.34719 0.34801 0.34986 Eigenvalues --- 0.35500 0.35604 0.35627 0.36246 0.36347 Eigenvalues --- 0.41308 0.43622 0.46542 0.46994 0.47310 Eigenvalues --- 0.47807 0.49629 0.52738 0.958021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.05532878D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34436 -0.64281 0.35963 -0.06118 Iteration 1 RMS(Cart)= 0.00055954 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000411 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59495 0.00002 0.00013 -0.00007 0.00006 2.59502 R2 2.29882 -0.00005 -0.00004 -0.00004 -0.00008 2.29875 R3 2.86888 0.00000 0.00004 -0.00003 0.00001 2.86889 R4 2.71213 -0.00001 -0.00005 -0.00002 -0.00007 2.71206 R5 1.90603 -0.00000 0.00001 -0.00001 -0.00001 1.90602 R6 2.64662 0.00002 -0.00002 0.00007 0.00005 2.64668 R7 2.62906 0.00001 0.00002 0.00005 0.00007 2.62913 R8 2.63763 -0.00000 0.00002 -0.00001 0.00002 2.63764 R9 2.84457 0.00001 -0.00007 0.00014 0.00007 2.84463 R10 2.62727 0.00000 -0.00003 0.00001 -0.00003 2.62724 R11 2.04904 -0.00000 -0.00001 0.00001 -0.00000 2.04904 R12 2.62559 0.00001 0.00001 0.00002 0.00003 2.62562 R13 2.04767 -0.00000 0.00000 -0.00000 -0.00000 2.04766 R14 2.62573 -0.00000 -0.00002 -0.00001 -0.00003 2.62570 R15 2.04687 -0.00000 -0.00000 -0.00000 -0.00000 2.04686 R16 2.04787 0.00000 0.00001 -0.00000 0.00000 2.04787 R17 2.06064 0.00000 0.00001 0.00000 0.00001 2.06065 R18 2.06493 -0.00000 0.00004 -0.00003 0.00001 2.06493 R19 2.06511 -0.00000 0.00002 -0.00005 -0.00003 2.06507 R20 2.06049 0.00001 0.00004 -0.00001 0.00003 2.06052 R21 2.06242 -0.00001 -0.00002 -0.00001 -0.00003 2.06239 R22 2.06205 -0.00000 0.00000 -0.00001 -0.00001 2.06204 A1 2.14104 0.00002 0.00003 0.00006 0.00009 2.14113 A2 2.01368 -0.00002 -0.00006 -0.00004 -0.00011 2.01357 A3 2.12832 -0.00000 0.00003 -0.00002 0.00001 2.12834 A4 2.15013 0.00009 0.00018 -0.00024 -0.00005 2.15009 A5 2.05125 0.00024 -0.00034 0.00024 -0.00007 2.05118 A6 2.04649 -0.00007 0.00010 -0.00002 0.00010 2.04658 A7 2.09259 0.00002 0.00011 -0.00004 0.00006 2.09265 A8 2.07978 -0.00000 -0.00005 0.00004 -0.00001 2.07976 A9 2.11006 0.00001 -0.00007 0.00002 -0.00005 2.11001 A10 2.05518 -0.00001 0.00004 -0.00003 0.00000 2.05518 A11 2.11609 0.00002 -0.00001 0.00008 0.00007 2.11616 A12 2.11174 -0.00001 -0.00003 -0.00005 -0.00007 2.11166 A13 2.12156 0.00000 0.00001 -0.00000 0.00001 2.12157 A14 2.07519 -0.00000 -0.00003 -0.00000 -0.00003 2.07516 A15 2.08643 0.00000 0.00002 0.00001 0.00002 2.08645 A16 2.09382 0.00001 -0.00003 0.00004 0.00002 2.09383 A17 2.09158 -0.00000 0.00005 -0.00004 0.00001 2.09158 A18 2.09779 -0.00000 -0.00002 0.00000 -0.00002 2.09777 A19 2.08331 -0.00000 0.00000 -0.00002 -0.00002 2.08329 A20 2.10407 0.00000 -0.00003 0.00003 -0.00000 2.10407 A21 2.09580 0.00000 0.00003 -0.00002 0.00002 2.09581 A22 2.10243 -0.00001 0.00005 -0.00001 0.00004 2.10246 A23 2.07746 0.00001 -0.00006 0.00005 -0.00000 2.07746 A24 2.10326 -0.00000 0.00001 -0.00004 -0.00003 2.10323 A25 1.93331 0.00001 0.00006 0.00000 0.00006 1.93337 A26 1.93273 -0.00000 0.00000 -0.00004 -0.00004 1.93269 A27 1.94748 -0.00001 -0.00006 0.00004 -0.00002 1.94746 A28 1.88911 -0.00000 -0.00002 0.00000 -0.00002 1.88908 A29 1.88793 0.00000 -0.00002 0.00005 0.00003 1.88796 A30 1.87093 0.00001 0.00005 -0.00006 -0.00001 1.87093 A31 1.89587 -0.00000 0.00001 -0.00008 -0.00007 1.89580 A32 1.89429 0.00000 0.00009 -0.00002 0.00006 1.89436 A33 1.98646 0.00000 -0.00002 0.00005 0.00004 1.98650 A34 1.87605 -0.00000 -0.00002 -0.00003 -0.00005 1.87600 A35 1.90501 -0.00001 -0.00011 0.00002 -0.00009 1.90492 A36 1.90308 0.00001 0.00005 0.00006 0.00011 1.90319 D1 -0.15824 0.00052 0.00023 -0.00039 -0.00016 -0.15840 D2 -3.00930 -0.00052 0.00021 -0.00030 -0.00009 -3.00940 D3 3.00149 0.00052 0.00022 -0.00029 -0.00007 3.00142 D4 0.15043 -0.00052 0.00019 -0.00020 -0.00001 0.15042 D5 2.18806 -0.00000 -0.00015 0.00060 0.00045 2.18850 D6 -2.06038 -0.00001 -0.00012 0.00050 0.00039 -2.05999 D7 0.06203 0.00001 -0.00000 0.00059 0.00059 0.06262 D8 -0.93554 0.00000 -0.00017 0.00070 0.00053 -0.93502 D9 1.09921 -0.00000 -0.00014 0.00061 0.00047 1.09968 D10 -3.06157 0.00001 -0.00002 0.00070 0.00068 -3.06090 D11 1.57079 -0.00193 -0.00000 0.00000 0.00000 1.57080 D12 -1.61222 -0.00129 -0.00048 0.00049 0.00001 -1.61221 D13 -1.86059 -0.00085 -0.00003 -0.00006 -0.00009 -1.86068 D14 1.23958 -0.00021 -0.00051 0.00044 -0.00008 1.23950 D15 3.10281 0.00036 -0.00028 0.00036 0.00009 3.10290 D16 -0.05909 0.00038 -0.00029 0.00052 0.00023 -0.05886 D17 0.00338 -0.00030 0.00022 -0.00014 0.00008 0.00345 D18 3.12466 -0.00027 0.00020 0.00002 0.00022 3.12488 D19 -3.09895 -0.00034 0.00022 -0.00024 -0.00003 -3.09898 D20 0.05169 -0.00039 0.00023 -0.00037 -0.00013 0.05156 D21 0.00079 0.00031 -0.00027 0.00025 -0.00002 0.00077 D22 -3.13176 0.00026 -0.00025 0.00013 -0.00012 -3.13188 D23 -0.00602 0.00012 -0.00006 0.00004 -0.00002 -0.00604 D24 3.13673 0.00008 -0.00005 0.00011 0.00006 3.13679 D25 -3.12736 0.00009 -0.00004 -0.00012 -0.00017 -3.12753 D26 0.01539 0.00005 -0.00004 -0.00005 -0.00009 0.01530 D27 3.09222 -0.00001 -0.00099 -0.00067 -0.00167 3.09056 D28 -1.09483 -0.00002 -0.00099 -0.00069 -0.00168 -1.09651 D29 0.98775 -0.00002 -0.00097 -0.00076 -0.00173 0.98602 D30 -0.07034 0.00001 -0.00101 -0.00051 -0.00152 -0.07185 D31 2.02579 0.00001 -0.00100 -0.00053 -0.00153 2.02426 D32 -2.17481 0.00001 -0.00098 -0.00060 -0.00158 -2.17639 D33 0.00448 0.00006 -0.00005 -0.00004 -0.00010 0.00439 D34 -3.13957 -0.00002 -0.00001 0.00001 -0.00000 -3.13957 D35 -3.13828 0.00010 -0.00006 -0.00012 -0.00018 -3.13845 D36 0.00086 0.00002 -0.00001 -0.00007 -0.00008 0.00078 D37 -0.00013 -0.00006 0.00000 0.00015 0.00016 0.00002 D38 3.13566 -0.00010 0.00009 0.00001 0.00010 3.13576 D39 -3.13926 0.00002 -0.00004 0.00010 0.00006 -3.13920 D40 -0.00347 -0.00002 0.00004 -0.00004 0.00000 -0.00347 D41 -0.00245 -0.00012 0.00015 -0.00025 -0.00010 -0.00255 D42 3.12996 -0.00008 0.00014 -0.00013 0.00001 3.12996 D43 -3.13827 -0.00008 0.00007 -0.00011 -0.00004 -3.13831 D44 -0.00586 -0.00004 0.00005 0.00001 0.00006 -0.00580 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003101 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-9.239641D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353846 -0.565752 0.307697 2 7 0 0.183015 0.400593 1.122376 3 6 0 1.226897 0.137068 2.071353 4 6 0 2.567859 0.259875 1.686244 5 6 0 3.545824 0.039114 2.657353 6 6 0 3.210558 -0.284991 3.967093 7 6 0 1.875297 -0.400838 4.333335 8 6 0 0.886597 -0.190025 3.380116 9 1 0 -0.160345 -0.286128 3.642901 10 1 0 1.603452 -0.658196 5.349744 11 1 0 3.992582 -0.448714 4.699058 12 1 0 4.590100 0.124871 2.378334 13 6 0 2.945514 0.592490 0.267541 14 1 0 4.026530 0.696572 0.169331 15 1 0 2.614207 -0.193525 -0.415424 16 1 0 2.481854 1.524931 -0.063762 17 8 0 0.120437 -1.681827 0.211940 18 6 0 -1.572863 -0.139793 -0.490640 19 1 0 -1.383347 -0.335368 -1.546463 20 1 0 -2.419069 -0.759530 -0.189058 21 1 0 -1.837861 0.911038 -0.363298 22 1 0 -0.336302 1.258133 1.233083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373224 0.000000 3 C 2.470462 1.435163 0.000000 4 C 3.334427 2.454634 1.400561 0.000000 5 C 4.592839 3.714203 2.393828 1.395781 0.000000 6 C 5.116149 4.210517 2.776126 2.431505 1.390276 7 C 4.604566 3.717037 2.413778 2.814831 2.406893 8 C 3.334610 2.437467 1.391277 2.428632 2.765209 9 H 3.352494 2.634868 2.138527 3.401430 3.848737 10 H 5.409418 4.583592 3.394420 3.897970 3.392347 11 H 6.179739 5.294032 3.859661 3.407196 2.146190 12 H 5.404359 4.590845 3.377207 2.141653 1.084306 13 C 3.496986 2.898098 2.532745 1.505315 2.525430 14 H 4.560735 3.970959 3.430552 2.149291 2.617935 15 H 3.077466 2.937431 2.866703 2.150518 3.219315 16 H 3.542616 2.820589 2.838979 2.161084 3.277827 17 O 1.216444 2.273606 2.826668 3.454512 4.546972 18 C 1.518152 2.444779 3.805143 4.695118 6.011890 19 H 2.133275 3.180854 4.486108 5.139721 6.489147 20 H 2.132947 3.136333 4.382512 5.424517 6.657314 21 H 2.198510 2.559633 3.989900 4.902551 6.234473 22 H 2.045288 1.008623 2.098350 3.104194 4.311084 6 7 8 9 10 6 C 0.000000 7 C 1.389416 0.000000 8 C 2.398824 1.389459 0.000000 9 H 3.386457 2.152601 1.083688 0.000000 10 H 2.152625 1.083153 2.147674 2.482484 0.000000 11 H 1.083577 2.149172 3.384327 4.288205 2.484998 12 H 2.143660 3.386526 3.849502 4.933030 4.285154 13 C 3.811418 4.320040 3.813082 4.670266 5.403160 14 H 4.006528 4.813631 4.577595 5.528229 5.877362 15 H 4.423851 4.810372 4.170224 4.916983 5.871517 16 H 4.478238 4.838487 4.164879 4.899031 5.902854 17 O 5.059760 4.659009 3.584663 3.714608 5.444648 18 C 6.540151 5.935375 4.586307 4.370673 6.668419 19 H 7.176754 6.722728 5.426320 5.331760 7.522158 20 H 7.013664 6.246781 4.898036 4.473238 6.846114 21 H 6.757907 6.129186 4.759008 4.505209 6.851569 22 H 4.736692 4.153903 2.863981 2.867564 4.937799 11 12 13 14 15 11 H 0.000000 12 H 2.464101 0.000000 13 C 4.671060 2.716391 0.000000 14 H 4.672394 2.350350 1.090447 0.000000 15 H 5.303109 3.436657 1.092714 1.768861 0.000000 16 H 5.372340 3.516917 1.092789 1.768201 1.759055 17 O 6.053784 5.285386 3.627212 4.573419 2.971114 18 C 7.615942 6.803174 4.639699 5.699849 4.188090 19 H 8.241359 7.162257 4.784409 5.768503 4.156899 20 H 8.068429 7.516789 5.551143 6.617736 5.070056 21 H 7.840309 7.032304 4.835298 5.892434 4.587340 22 H 5.802201 5.183177 3.485063 4.525618 3.678368 16 17 18 19 20 16 H 0.000000 17 O 3.991941 0.000000 18 C 4.403891 2.395569 0.000000 19 H 4.538600 2.676994 1.090380 0.000000 20 H 5.408651 2.731395 1.091371 1.759313 0.000000 21 H 4.373388 3.299815 1.091186 1.777636 1.777346 22 H 3.113678 3.145585 2.540572 3.370672 3.229763 21 22 21 H 0.000000 22 H 2.218917 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1697824 0.7514247 0.6306868 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.1905762714 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.07D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000035 0.000034 -0.000018 Rot= 1.000000 -0.000004 -0.000003 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725049749 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001354604 0.000399433 -0.001381723 2 7 -0.002048958 -0.001492710 0.001846363 3 6 0.000684487 0.002882097 0.000044455 4 6 0.000018405 -0.001788772 -0.000511096 5 6 -0.000002542 0.000000496 -0.000004255 6 6 -0.000002738 0.000001459 0.000003644 7 6 0.000005718 -0.000004482 0.000001293 8 6 0.000004055 0.000002225 -0.000007218 9 1 -0.000000005 -0.000001632 -0.000000109 10 1 0.000000055 -0.000001201 -0.000000618 11 1 0.000001200 0.000000032 -0.000000358 12 1 -0.000000088 0.000000832 0.000001134 13 6 0.000002402 0.000000763 0.000002641 14 1 -0.000002727 0.000000130 0.000002504 15 1 -0.000000276 -0.000002704 -0.000000529 16 1 -0.000003449 0.000003089 0.000003035 17 8 -0.000003672 0.000006693 0.000003261 18 6 -0.000002911 0.000001870 -0.000000552 19 1 -0.000001073 0.000000033 -0.000001621 20 1 -0.000000392 -0.000002028 -0.000001383 21 1 0.000000242 -0.000002054 -0.000000731 22 1 -0.000002339 -0.000003571 0.000001862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882097 RMS 0.000627377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001933478 RMS 0.000284788 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 11 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.63D-08 DEPred=-9.24D-09 R= 1.76D+00 Trust test= 1.76D+00 RLast= 4.23D-03 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00014 0.00121 0.00181 0.01682 0.01799 Eigenvalues --- 0.01908 0.02036 0.02195 0.02197 0.02237 Eigenvalues --- 0.02248 0.02367 0.02533 0.04483 0.06292 Eigenvalues --- 0.06703 0.06771 0.07069 0.13502 0.14451 Eigenvalues --- 0.15136 0.15441 0.15767 0.15916 0.15981 Eigenvalues --- 0.16062 0.16159 0.16254 0.16590 0.17654 Eigenvalues --- 0.20783 0.21992 0.23226 0.23723 0.24054 Eigenvalues --- 0.26120 0.27720 0.32070 0.32445 0.33358 Eigenvalues --- 0.34296 0.34490 0.34755 0.34800 0.35103 Eigenvalues --- 0.35501 0.35615 0.35629 0.36322 0.36403 Eigenvalues --- 0.41648 0.43578 0.46722 0.47001 0.47450 Eigenvalues --- 0.47770 0.49697 0.51755 0.925671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.03791008D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83577 0.17521 0.01246 -0.04553 0.02208 Iteration 1 RMS(Cart)= 0.00018242 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000273 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59502 0.00001 -0.00001 0.00003 0.00003 2.59504 R2 2.29875 -0.00001 0.00002 -0.00003 -0.00001 2.29873 R3 2.86889 0.00001 0.00000 0.00002 0.00002 2.86891 R4 2.71206 0.00000 -0.00001 0.00001 -0.00000 2.71206 R5 1.90602 -0.00000 0.00000 -0.00000 -0.00000 1.90602 R6 2.64668 -0.00001 -0.00001 -0.00000 -0.00001 2.64667 R7 2.62913 -0.00001 0.00001 -0.00001 -0.00000 2.62913 R8 2.63764 -0.00000 0.00000 -0.00001 -0.00000 2.63764 R9 2.84463 -0.00001 -0.00001 -0.00001 -0.00002 2.84461 R10 2.62724 0.00001 -0.00001 0.00000 -0.00000 2.62724 R11 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R12 2.62562 0.00000 0.00000 -0.00001 -0.00000 2.62561 R13 2.04766 0.00000 -0.00000 0.00000 0.00000 2.04767 R14 2.62570 0.00000 -0.00001 0.00001 0.00000 2.62570 R15 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R16 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R17 2.06065 -0.00000 -0.00000 -0.00001 -0.00001 2.06064 R18 2.06493 0.00000 -0.00000 0.00001 0.00001 2.06494 R19 2.06507 0.00000 0.00000 -0.00000 0.00000 2.06508 R20 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 R21 2.06239 0.00000 -0.00000 -0.00000 -0.00000 2.06239 R22 2.06204 -0.00000 0.00001 -0.00001 -0.00000 2.06204 A1 2.14113 -0.00000 0.00000 -0.00001 -0.00001 2.14113 A2 2.01357 0.00000 0.00000 -0.00000 -0.00000 2.01357 A3 2.12834 -0.00000 -0.00000 0.00001 0.00001 2.12834 A4 2.15009 0.00009 0.00001 0.00001 0.00003 2.15012 A5 2.05118 0.00024 -0.00008 0.00003 -0.00004 2.05115 A6 2.04658 -0.00008 0.00002 -0.00005 -0.00002 2.04657 A7 2.09265 0.00000 0.00002 -0.00000 0.00002 2.09267 A8 2.07976 0.00000 -0.00002 0.00002 0.00000 2.07977 A9 2.11001 0.00002 -0.00001 -0.00001 -0.00002 2.10999 A10 2.05518 -0.00001 0.00000 0.00001 0.00001 2.05520 A11 2.11616 0.00000 0.00000 -0.00002 -0.00001 2.11614 A12 2.11166 0.00000 -0.00000 0.00000 0.00000 2.11167 A13 2.12157 -0.00000 0.00000 -0.00000 0.00000 2.12158 A14 2.07516 0.00000 -0.00001 0.00001 -0.00000 2.07516 A15 2.08645 -0.00000 0.00000 -0.00001 -0.00000 2.08645 A16 2.09383 0.00000 -0.00000 -0.00001 -0.00001 2.09382 A17 2.09158 -0.00000 0.00001 -0.00001 0.00001 2.09159 A18 2.09777 0.00000 -0.00001 0.00001 0.00000 2.09777 A19 2.08329 -0.00000 0.00000 -0.00000 -0.00000 2.08329 A20 2.10407 0.00000 -0.00001 0.00001 -0.00000 2.10407 A21 2.09581 0.00000 0.00001 -0.00001 0.00000 2.09581 A22 2.10246 -0.00001 0.00000 0.00001 0.00001 2.10248 A23 2.07746 0.00001 -0.00001 0.00000 -0.00001 2.07745 A24 2.10323 0.00000 0.00001 -0.00001 -0.00000 2.10322 A25 1.93337 -0.00000 -0.00001 0.00000 -0.00001 1.93337 A26 1.93269 -0.00000 0.00002 -0.00002 -0.00001 1.93268 A27 1.94746 -0.00000 0.00000 -0.00002 -0.00002 1.94744 A28 1.88908 0.00000 0.00001 -0.00001 -0.00000 1.88908 A29 1.88796 0.00000 -0.00002 0.00003 0.00002 1.88798 A30 1.87093 0.00000 -0.00001 0.00002 0.00001 1.87094 A31 1.89580 0.00000 0.00001 -0.00000 0.00001 1.89580 A32 1.89436 0.00000 -0.00000 0.00001 0.00001 1.89437 A33 1.98650 0.00000 -0.00001 0.00001 -0.00000 1.98650 A34 1.87600 -0.00000 0.00001 -0.00002 -0.00001 1.87599 A35 1.90492 -0.00000 -0.00001 -0.00003 -0.00003 1.90489 A36 1.90319 0.00000 -0.00001 0.00003 0.00002 1.90321 D1 -0.15840 0.00052 0.00004 0.00003 0.00007 -0.15833 D2 -3.00940 -0.00051 0.00004 0.00011 0.00016 -3.00924 D3 3.00142 0.00052 0.00002 0.00006 0.00008 3.00150 D4 0.15042 -0.00052 0.00003 0.00014 0.00017 0.15059 D5 2.18850 0.00000 -0.00044 -0.00005 -0.00049 2.18801 D6 -2.05999 0.00000 -0.00042 -0.00007 -0.00049 -2.06048 D7 0.06262 0.00000 -0.00043 -0.00002 -0.00045 0.06217 D8 -0.93502 -0.00000 -0.00045 -0.00002 -0.00047 -0.93549 D9 1.09968 -0.00000 -0.00043 -0.00004 -0.00047 1.09921 D10 -3.06090 -0.00000 -0.00045 0.00001 -0.00044 -3.06133 D11 1.57080 -0.00193 -0.00000 0.00000 -0.00000 1.57080 D12 -1.61221 -0.00129 -0.00019 0.00016 -0.00003 -1.61224 D13 -1.86068 -0.00085 -0.00003 -0.00007 -0.00010 -1.86077 D14 1.23950 -0.00021 -0.00022 0.00010 -0.00012 1.23938 D15 3.10290 0.00036 -0.00007 0.00006 -0.00002 3.10288 D16 -0.05886 0.00038 -0.00005 -0.00001 -0.00006 -0.05892 D17 0.00345 -0.00030 0.00012 -0.00011 0.00001 0.00346 D18 3.12488 -0.00028 0.00015 -0.00018 -0.00003 3.12485 D19 -3.09898 -0.00035 0.00008 -0.00008 0.00000 -3.09898 D20 0.05156 -0.00039 0.00011 -0.00009 0.00002 0.05158 D21 0.00077 0.00031 -0.00012 0.00009 -0.00003 0.00075 D22 -3.13188 0.00027 -0.00008 0.00008 -0.00001 -3.13188 D23 -0.00604 0.00012 -0.00006 0.00006 -0.00000 -0.00605 D24 3.13679 0.00007 -0.00003 0.00002 -0.00001 3.13678 D25 -3.12753 0.00009 -0.00008 0.00012 0.00004 -3.12749 D26 0.01530 0.00005 -0.00006 0.00009 0.00003 0.01534 D27 3.09056 -0.00001 -0.00023 0.00003 -0.00019 3.09036 D28 -1.09651 -0.00001 -0.00021 0.00001 -0.00020 -1.09671 D29 0.98602 -0.00001 -0.00020 0.00000 -0.00020 0.98582 D30 -0.07185 0.00001 -0.00020 -0.00004 -0.00023 -0.07209 D31 2.02426 0.00001 -0.00018 -0.00006 -0.00024 2.02402 D32 -2.17639 0.00001 -0.00017 -0.00007 -0.00024 -2.17663 D33 0.00439 0.00006 -0.00001 0.00002 0.00001 0.00440 D34 -3.13957 -0.00002 0.00001 -0.00002 -0.00001 -3.13958 D35 -3.13845 0.00010 -0.00004 0.00006 0.00002 -3.13843 D36 0.00078 0.00002 -0.00002 0.00002 -0.00000 0.00078 D37 0.00002 -0.00006 0.00002 -0.00005 -0.00003 -0.00001 D38 3.13576 -0.00010 0.00003 -0.00003 -0.00001 3.13575 D39 -3.13920 0.00002 -0.00000 -0.00001 -0.00001 -3.13921 D40 -0.00347 -0.00002 0.00001 0.00001 0.00001 -0.00345 D41 -0.00255 -0.00012 0.00004 -0.00001 0.00004 -0.00252 D42 3.12996 -0.00008 0.00001 0.00001 0.00002 3.12998 D43 -3.13831 -0.00008 0.00003 -0.00002 0.00001 -3.13830 D44 -0.00580 -0.00004 0.00000 -0.00001 -0.00001 -0.00580 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000945 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-8.661449D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3732 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2164 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5182 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4352 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4006 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3913 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3903 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3894 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0836 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3895 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0904 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0927 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0928 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0904 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0914 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 122.6779 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.3689 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.9447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1908 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 117.5242 -DE/DX = 0.0002 ! ! A6 A(3,2,22) 117.2607 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 119.9002 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.1617 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.8947 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.7534 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.2469 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.9895 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5573 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.8979 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5448 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.9678 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.8388 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.1932 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.3637 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.5543 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0811 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.4623 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.0296 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.5061 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.774 -DE/DX = 0.0 ! ! A26 A(4,13,15) 110.735 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.5812 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2366 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.1721 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.1962 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.6212 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5387 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.8181 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4869 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.1439 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.0446 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -9.0754 -DE/DX = 0.0005 ! ! D2 D(17,1,2,22) -172.4257 -DE/DX = -0.0005 ! ! D3 D(18,1,2,3) 171.9686 -DE/DX = 0.0005 ! ! D4 D(18,1,2,22) 8.6183 -DE/DX = -0.0005 ! ! D5 D(2,1,18,19) 125.392 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -118.0288 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 3.588 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -53.5725 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 63.0068 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -175.3764 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 90.0 -DE/DX = -0.0019 ! ! D12 D(1,2,3,8) -92.373 -DE/DX = -0.0013 ! ! D13 D(22,2,3,4) -106.6089 -DE/DX = -0.0009 ! ! D14 D(22,2,3,8) 71.0181 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 177.783 -DE/DX = 0.0004 ! ! D16 D(2,3,4,13) -3.3724 -DE/DX = 0.0004 ! ! D17 D(8,3,4,5) 0.1979 -DE/DX = -0.0003 ! ! D18 D(8,3,4,13) 179.0425 -DE/DX = -0.0003 ! ! D19 D(2,3,8,7) -177.5584 -DE/DX = -0.0003 ! ! D20 D(2,3,8,9) 2.9541 -DE/DX = -0.0004 ! ! D21 D(4,3,8,7) 0.0443 -DE/DX = 0.0003 ! ! D22 D(4,3,8,9) -179.4433 -DE/DX = 0.0003 ! ! D23 D(3,4,5,6) -0.3463 -DE/DX = 0.0001 ! ! D24 D(3,4,5,12) 179.7245 -DE/DX = 0.0001 ! ! D25 D(13,4,5,6) -179.194 -DE/DX = 0.0001 ! ! D26 D(13,4,5,12) 0.8768 -DE/DX = 0.0001 ! ! D27 D(3,4,13,14) 177.0758 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -62.8256 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 56.4949 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -4.1169 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 115.9817 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -124.6979 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.2513 -DE/DX = 0.0001 ! ! D34 D(4,5,6,11) -179.884 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -179.82 -DE/DX = 0.0001 ! ! D36 D(12,5,6,11) 0.0447 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.0013 -DE/DX = -0.0001 ! ! D38 D(5,6,7,10) 179.6656 -DE/DX = -0.0001 ! ! D39 D(11,6,7,8) -179.8629 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) -0.1986 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.1463 -DE/DX = -0.0001 ! ! D42 D(6,7,8,9) 179.3337 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) -179.8122 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) -0.3322 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03032073 RMS(Int)= 0.01151388 Iteration 2 RMS(Cart)= 0.00058173 RMS(Int)= 0.01150706 Iteration 3 RMS(Cart)= 0.00000674 RMS(Int)= 0.01150706 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01150706 Iteration 1 RMS(Cart)= 0.01668188 RMS(Int)= 0.00628925 Iteration 2 RMS(Cart)= 0.00915719 RMS(Int)= 0.00702107 Iteration 3 RMS(Cart)= 0.00500969 RMS(Int)= 0.00793183 Iteration 4 RMS(Cart)= 0.00273562 RMS(Int)= 0.00853345 Iteration 5 RMS(Cart)= 0.00149232 RMS(Int)= 0.00888584 Iteration 6 RMS(Cart)= 0.00081363 RMS(Int)= 0.00908423 Iteration 7 RMS(Cart)= 0.00044347 RMS(Int)= 0.00919408 Iteration 8 RMS(Cart)= 0.00024167 RMS(Int)= 0.00925444 Iteration 9 RMS(Cart)= 0.00013169 RMS(Int)= 0.00928747 Iteration 10 RMS(Cart)= 0.00007176 RMS(Int)= 0.00930551 Iteration 11 RMS(Cart)= 0.00003910 RMS(Int)= 0.00931536 Iteration 12 RMS(Cart)= 0.00002130 RMS(Int)= 0.00932072 Iteration 13 RMS(Cart)= 0.00001161 RMS(Int)= 0.00932365 Iteration 14 RMS(Cart)= 0.00000632 RMS(Int)= 0.00932524 Iteration 15 RMS(Cart)= 0.00000345 RMS(Int)= 0.00932611 Iteration 16 RMS(Cart)= 0.00000188 RMS(Int)= 0.00932658 Iteration 17 RMS(Cart)= 0.00000102 RMS(Int)= 0.00932684 Iteration 18 RMS(Cart)= 0.00000056 RMS(Int)= 0.00932698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395894 -0.590538 0.328247 2 7 0 0.224186 0.389256 1.064757 3 6 0 1.250569 0.104166 2.026541 4 6 0 2.598111 0.266090 1.678876 5 6 0 3.557263 0.056641 2.671055 6 6 0 3.198098 -0.283601 3.969926 7 6 0 1.857041 -0.421484 4.304651 8 6 0 0.887243 -0.222081 3.329756 9 1 0 -0.163920 -0.329759 3.570381 10 1 0 1.565775 -0.684164 5.314316 11 1 0 3.965671 -0.436578 4.719343 12 1 0 4.605827 0.167403 2.417915 13 6 0 3.003078 0.625827 0.274355 14 1 0 4.083303 0.758268 0.205158 15 1 0 2.709274 -0.159696 -0.426230 16 1 0 2.524382 1.550426 -0.057587 17 8 0 0.010610 -1.736534 0.284784 18 6 0 -1.617106 -0.141438 -0.453951 19 1 0 -1.477073 -0.409236 -1.501949 20 1 0 -2.485745 -0.692184 -0.087800 21 1 0 -1.817564 0.929043 -0.381566 22 1 0 -0.276042 1.260172 1.157876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373660 0.000000 3 C 2.465290 1.435189 0.000000 4 C 3.394419 2.455165 1.401057 0.000000 5 C 4.640586 3.714866 2.395516 1.395801 0.000000 6 C 5.125702 4.211520 2.778485 2.431266 1.389903 7 C 4.573411 3.717585 2.415348 2.813652 2.405825 8 C 3.285005 2.437950 1.391694 2.427094 2.764160 9 H 3.260866 2.635481 2.138343 3.400241 3.847765 10 H 5.358898 4.583759 3.395627 3.896810 3.391408 11 H 6.191016 5.294971 3.862042 3.407111 2.146054 12 H 5.473427 4.591191 3.378599 2.141691 1.084359 13 C 3.610466 2.898783 2.532503 1.505353 2.524928 14 H 4.679491 3.970877 3.430695 2.149390 2.617183 15 H 3.224427 2.949585 2.865925 2.150609 3.218549 16 H 3.641512 2.810493 2.838636 2.161078 3.277762 17 O 1.216734 2.274413 2.821239 3.556565 4.635570 18 C 1.518184 2.445090 3.799568 4.741633 6.048056 19 H 2.133410 3.181171 4.489304 5.213524 6.555573 20 H 2.133284 3.137136 4.366308 5.466720 6.685055 21 H 2.198661 2.559680 3.986583 4.917634 6.242464 22 H 2.031693 1.008659 2.102729 3.085514 4.293300 6 7 8 9 10 6 C 0.000000 7 C 1.389060 0.000000 8 C 2.398678 1.389493 0.000000 9 H 3.385990 2.152173 1.083715 0.000000 10 H 2.152281 1.083171 2.147651 2.481684 0.000000 11 H 1.083604 2.149074 3.384329 4.287779 2.484914 12 H 2.143325 3.385614 3.848509 4.932122 4.284416 13 C 3.810818 4.318975 3.811979 4.669775 5.402140 14 H 4.005316 4.811850 4.575915 5.526972 5.875547 15 H 4.424984 4.814153 4.175059 4.925145 5.876778 16 H 4.476428 4.833518 4.158858 4.891238 5.896580 17 O 5.084424 4.614975 3.511966 3.578354 5.368632 18 C 6.540419 5.898510 4.538139 4.282810 6.610460 19 H 7.198224 6.695750 5.382415 5.240154 7.469670 20 H 6.995581 6.182774 4.824701 4.347932 6.752609 21 H 6.750027 6.106332 4.734447 4.465088 6.818540 22 H 4.728690 4.156947 2.875303 2.891476 4.944565 11 12 13 14 15 11 H 0.000000 12 H 2.463973 0.000000 13 C 4.670461 2.715476 0.000000 14 H 4.671121 2.349138 1.090511 0.000000 15 H 5.303972 3.434104 1.092789 1.768972 0.000000 16 H 5.370714 3.517567 1.092803 1.768271 1.759147 17 O 6.082574 5.412139 3.812574 4.776735 3.205424 18 C 7.616921 6.860604 4.739749 5.808489 4.326507 19 H 8.266117 7.259444 4.929337 5.932542 4.329543 20 H 8.049518 7.570198 5.656455 6.733648 5.233192 21 H 7.831348 7.048202 4.874502 5.932423 4.656137 22 H 5.792680 5.158924 3.454798 4.490375 3.665723 16 17 18 19 20 16 H 0.000000 17 O 4.152153 0.000000 18 C 4.491261 2.395729 0.000000 19 H 4.683812 2.677188 1.090699 0.000000 20 H 5.489224 2.731533 1.091751 1.759913 0.000000 21 H 4.398133 3.300234 1.091491 1.778253 1.777960 22 H 3.066589 3.134439 2.522092 3.362152 3.200967 21 22 21 H 0.000000 22 H 2.203593 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1412885 0.7487002 0.6258317 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.1815062695 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.06D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.021374 -0.024662 0.004693 Rot= 0.999992 0.002878 -0.001754 0.002177 Ang= 0.46 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724239696 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001677832 -0.001667178 -0.001569925 2 7 -0.003845952 -0.003407714 0.000380205 3 6 0.001535236 0.008004955 0.002761056 4 6 -0.000523371 -0.002974712 -0.001133795 5 6 0.000181028 -0.000023955 -0.000186246 6 6 0.000166253 0.000215208 0.000091771 7 6 -0.000407250 -0.000348762 -0.000110189 8 6 -0.000110707 -0.001657583 -0.000403073 9 1 0.000032052 -0.000023181 0.000031807 10 1 -0.000028534 0.000046376 -0.000007236 11 1 -0.000004449 -0.000025884 -0.000023660 12 1 -0.000034600 0.000030485 -0.000008491 13 6 -0.000012265 0.000009427 -0.000029433 14 1 -0.000029179 -0.000070440 -0.000039091 15 1 -0.000009723 0.000206530 -0.000204117 16 1 0.000055866 -0.000159478 -0.000102234 17 8 -0.000321733 0.000593755 -0.000122583 18 6 -0.000021478 -0.000040872 -0.000346185 19 1 -0.000099523 0.000096638 0.000201746 20 1 0.000189743 0.000107421 -0.000073373 21 1 0.000015852 -0.000156036 -0.000107369 22 1 0.001594902 0.001245002 0.001000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.008004955 RMS 0.001394934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002730204 RMS 0.000571388 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 12 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00014 0.00121 0.00182 0.01690 0.01799 Eigenvalues --- 0.01909 0.02043 0.02195 0.02198 0.02237 Eigenvalues --- 0.02248 0.02369 0.02534 0.04483 0.06293 Eigenvalues --- 0.06705 0.06771 0.07070 0.13488 0.14366 Eigenvalues --- 0.15129 0.15441 0.15765 0.15916 0.15977 Eigenvalues --- 0.16059 0.16158 0.16241 0.16588 0.17651 Eigenvalues --- 0.20758 0.21992 0.23225 0.23726 0.24032 Eigenvalues --- 0.26108 0.27705 0.32070 0.32445 0.33359 Eigenvalues --- 0.34295 0.34490 0.34755 0.34800 0.35101 Eigenvalues --- 0.35501 0.35614 0.35629 0.36317 0.36377 Eigenvalues --- 0.41648 0.43568 0.46719 0.47001 0.47450 Eigenvalues --- 0.47768 0.49686 0.51741 0.925671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.44170633D-04 EMin= 1.39868266D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06288814 RMS(Int)= 0.00858609 Iteration 2 RMS(Cart)= 0.01643500 RMS(Int)= 0.00123406 Iteration 3 RMS(Cart)= 0.00028460 RMS(Int)= 0.00121188 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00121188 Iteration 1 RMS(Cart)= 0.00012839 RMS(Int)= 0.00004884 Iteration 2 RMS(Cart)= 0.00007052 RMS(Int)= 0.00005455 Iteration 3 RMS(Cart)= 0.00003874 RMS(Int)= 0.00006166 Iteration 4 RMS(Cart)= 0.00002128 RMS(Int)= 0.00006640 Iteration 5 RMS(Cart)= 0.00001169 RMS(Int)= 0.00006919 Iteration 6 RMS(Cart)= 0.00000642 RMS(Int)= 0.00007077 Iteration 7 RMS(Cart)= 0.00000353 RMS(Int)= 0.00007166 Iteration 8 RMS(Cart)= 0.00000194 RMS(Int)= 0.00007215 Iteration 9 RMS(Cart)= 0.00000106 RMS(Int)= 0.00007242 Iteration 10 RMS(Cart)= 0.00000058 RMS(Int)= 0.00007256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59584 0.00119 0.00000 -0.00699 -0.00699 2.58885 R2 2.29929 -0.00066 0.00000 0.00024 0.00024 2.29954 R3 2.86895 0.00010 0.00000 0.00076 0.00076 2.86971 R4 2.71211 0.00037 0.00000 -0.00037 -0.00037 2.71174 R5 1.90609 0.00038 0.00000 -0.00099 -0.00099 1.90510 R6 2.64761 -0.00053 0.00000 -0.00188 -0.00180 2.64581 R7 2.62992 -0.00015 0.00000 -0.00117 -0.00109 2.62884 R8 2.63768 -0.00001 0.00000 0.00090 0.00089 2.63857 R9 2.84470 0.00035 0.00000 0.00233 0.00233 2.84703 R10 2.62654 0.00027 0.00000 0.00001 -0.00008 2.62645 R11 2.04914 -0.00003 0.00000 -0.00010 -0.00010 2.04904 R12 2.62494 0.00041 0.00000 0.00191 0.00183 2.62677 R13 2.04771 -0.00002 0.00000 0.00003 0.00003 2.04774 R14 2.62576 -0.00023 0.00000 -0.00117 -0.00116 2.62460 R15 2.04690 -0.00001 0.00000 -0.00003 -0.00003 2.04686 R16 2.04792 -0.00002 0.00000 -0.00096 -0.00096 2.04696 R17 2.06077 -0.00003 0.00000 0.00008 0.00008 2.06085 R18 2.06507 -0.00001 0.00000 -0.00072 -0.00072 2.06435 R19 2.06510 -0.00013 0.00000 0.00015 0.00015 2.06525 R20 2.06112 -0.00023 0.00000 -0.00062 -0.00062 2.06051 R21 2.06311 -0.00023 0.00000 -0.00096 -0.00096 2.06215 R22 2.06262 -0.00016 0.00000 -0.00022 -0.00022 2.06240 A1 2.14141 0.00016 0.00000 0.00137 0.00135 2.14276 A2 2.01347 0.00008 0.00000 -0.00075 -0.00076 2.01270 A3 2.12816 -0.00024 0.00000 -0.00046 -0.00048 2.12769 A4 2.14177 0.00036 0.00000 0.01521 0.00840 2.15016 A5 2.02806 0.00217 0.00000 0.04206 0.03537 2.06344 A6 2.05366 -0.00202 0.00000 0.01248 0.00545 2.05911 A7 2.09277 -0.00100 0.00000 -0.00130 -0.00229 2.09048 A8 2.07991 0.00048 0.00000 0.00253 0.00154 2.08145 A9 2.10663 0.00067 0.00000 0.00512 0.00450 2.11113 A10 2.05691 -0.00021 0.00000 -0.00130 -0.00116 2.05574 A11 2.11517 0.00008 0.00000 0.00203 0.00195 2.11713 A12 2.11089 0.00014 0.00000 -0.00059 -0.00067 2.11022 A13 2.12168 -0.00014 0.00000 -0.00199 -0.00204 2.11964 A14 2.07512 0.00005 0.00000 0.00100 0.00100 2.07612 A15 2.08638 0.00010 0.00000 0.00103 0.00103 2.08741 A16 2.09321 0.00008 0.00000 0.00200 0.00189 2.09509 A17 2.09187 -0.00004 0.00000 -0.00012 -0.00007 2.09180 A18 2.09810 -0.00003 0.00000 -0.00186 -0.00181 2.09629 A19 2.08348 -0.00009 0.00000 -0.00009 -0.00010 2.08338 A20 2.10401 0.00007 0.00000 -0.00143 -0.00143 2.10258 A21 2.09570 0.00001 0.00000 0.00152 0.00152 2.09722 A22 2.10417 -0.00029 0.00000 -0.00297 -0.00281 2.10136 A23 2.07652 0.00019 0.00000 -0.00158 -0.00166 2.07486 A24 2.10243 0.00010 0.00000 0.00459 0.00450 2.10693 A25 1.93340 -0.00003 0.00000 -0.00108 -0.00108 1.93232 A26 1.93269 0.00033 0.00000 0.00514 0.00513 1.93782 A27 1.94739 0.00011 0.00000 0.00463 0.00463 1.95202 A28 1.88908 -0.00013 0.00000 -0.00268 -0.00268 1.88640 A29 1.88797 -0.00003 0.00000 -0.00418 -0.00418 1.88379 A30 1.87096 -0.00027 0.00000 -0.00225 -0.00227 1.86869 A31 1.89562 0.00010 0.00000 -0.00002 -0.00002 1.89560 A32 1.89440 -0.00004 0.00000 0.00034 0.00034 1.89474 A33 1.98634 0.00008 0.00000 0.00056 0.00056 1.98690 A34 1.87605 -0.00003 0.00000 0.00043 0.00043 1.87648 A35 1.90509 -0.00010 0.00000 -0.00005 -0.00005 1.90504 A36 1.90327 -0.00001 0.00000 -0.00125 -0.00125 1.90202 D1 -0.19971 0.00065 0.00000 0.10355 0.10480 -0.09491 D2 -2.96794 -0.00047 0.00000 -0.10895 -0.11019 -3.07813 D3 2.96012 0.00080 0.00000 0.09429 0.09553 3.05565 D4 0.19189 -0.00032 0.00000 -0.11821 -0.11946 0.07243 D5 2.18803 -0.00005 0.00000 0.00302 0.00301 2.19104 D6 -2.06048 -0.00006 0.00000 0.00370 0.00370 -2.05678 D7 0.06217 -0.00004 0.00000 0.00272 0.00272 0.06489 D8 -0.93548 0.00009 0.00000 -0.00620 -0.00619 -0.94167 D9 1.09921 0.00008 0.00000 -0.00551 -0.00551 1.09370 D10 -3.06133 0.00010 0.00000 -0.00649 -0.00649 -3.06782 D11 1.72787 -0.00273 0.00000 0.00000 0.00000 1.72788 D12 -1.50761 -0.00086 0.00000 0.07694 0.07705 -1.43056 D13 -1.79222 -0.00075 0.00000 0.22134 0.22050 -1.57172 D14 1.25549 0.00112 0.00000 0.29828 0.29754 1.55303 D15 3.07387 0.00106 0.00000 0.04280 0.04287 3.11674 D16 -0.08982 0.00111 0.00000 0.05031 0.05040 -0.03942 D17 0.02763 -0.00083 0.00000 -0.03519 -0.03534 -0.00771 D18 -3.13606 -0.00078 0.00000 -0.02767 -0.02781 3.11931 D19 -3.07107 -0.00099 0.00000 -0.04712 -0.04736 -3.11843 D20 0.08287 -0.00106 0.00000 -0.05081 -0.05103 0.03184 D21 -0.02413 0.00080 0.00000 0.03009 0.03024 0.00611 D22 3.12981 0.00074 0.00000 0.02640 0.02657 -3.12680 D23 -0.01539 0.00034 0.00000 0.01948 0.01947 0.00408 D24 3.13072 0.00023 0.00000 0.00967 0.00967 3.14039 D25 -3.13494 0.00029 0.00000 0.01196 0.01194 -3.12301 D26 0.01117 0.00018 0.00000 0.00214 0.00214 0.01330 D27 3.09132 0.00001 0.00000 0.03892 0.03891 3.13023 D28 -1.09573 0.00005 0.00000 0.03822 0.03821 -1.05752 D29 0.98680 -0.00000 0.00000 0.04185 0.04185 1.02865 D30 -0.07305 0.00006 0.00000 0.04666 0.04667 -0.02638 D31 2.02309 0.00009 0.00000 0.04596 0.04596 2.06905 D32 -2.17757 0.00004 0.00000 0.04959 0.04960 -2.12796 D33 -0.00070 0.00021 0.00000 0.00189 0.00191 0.00121 D34 -3.13802 -0.00007 0.00000 -0.00632 -0.00631 3.13885 D35 3.13635 0.00032 0.00000 0.01177 0.01177 -3.13506 D36 -0.00098 0.00004 0.00000 0.00356 0.00355 0.00257 D37 0.00491 -0.00026 0.00000 -0.00790 -0.00790 -0.00299 D38 -3.13921 -0.00029 0.00000 -0.00943 -0.00944 3.13453 D39 -3.14096 0.00002 0.00000 0.00034 0.00035 -3.14061 D40 -0.00190 -0.00000 0.00000 -0.00118 -0.00119 -0.00310 D41 0.00740 -0.00025 0.00000 -0.00799 -0.00803 -0.00063 D42 3.13646 -0.00019 0.00000 -0.00429 -0.00433 3.13212 D43 -3.13167 -0.00022 0.00000 -0.00647 -0.00648 -3.13815 D44 -0.00262 -0.00016 0.00000 -0.00277 -0.00279 -0.00540 Item Value Threshold Converged? Maximum Force 0.001888 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.342879 0.001800 NO RMS Displacement 0.077849 0.001200 NO Predicted change in Energy=-4.455785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431338 -0.609929 0.398130 2 7 0 0.198674 0.385735 1.097079 3 6 0 1.235799 0.136606 2.057031 4 6 0 2.577324 0.290245 1.686902 5 6 0 3.551295 0.066560 2.662050 6 6 0 3.208910 -0.301430 3.957837 7 6 0 1.872399 -0.455944 4.307184 8 6 0 0.888771 -0.235784 3.351678 9 1 0 -0.158970 -0.358405 3.597721 10 1 0 1.598003 -0.748872 5.313226 11 1 0 3.986179 -0.471041 4.693576 12 1 0 4.596331 0.179139 2.395687 13 6 0 2.963031 0.665548 0.279715 14 1 0 4.046318 0.749346 0.186019 15 1 0 2.617960 -0.085280 -0.434806 16 1 0 2.524388 1.620232 -0.021230 17 8 0 -0.094379 -1.777223 0.466228 18 6 0 -1.580645 -0.156475 -0.484803 19 1 0 -1.399686 -0.509870 -1.500323 20 1 0 -2.498102 -0.629669 -0.131002 21 1 0 -1.723236 0.925406 -0.502277 22 1 0 -0.171936 1.321103 1.033232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.369960 0.000000 3 C 2.467512 1.434992 0.000000 4 C 3.394597 2.452547 1.400103 0.000000 5 C 4.630803 3.713634 2.394259 1.396270 0.000000 6 C 5.100793 4.209235 2.774546 2.430253 1.389859 7 C 4.540002 3.716794 2.412377 2.814177 2.407938 8 C 3.256704 2.438389 1.391120 2.428868 2.766954 9 H 3.220999 2.633413 2.136386 3.399894 3.849954 10 H 5.319370 4.584905 3.393828 3.897314 3.392494 11 H 6.163165 5.292831 3.858134 3.406541 2.145982 12 H 5.467203 4.590038 3.377820 2.142687 1.084307 13 C 3.628030 2.896213 2.534159 1.506585 2.525938 14 H 4.684231 3.970719 3.431494 2.149736 2.615716 15 H 3.204256 2.901977 2.858120 2.155067 3.238006 16 H 3.726365 2.860689 2.860205 2.165498 3.266256 17 O 1.216862 2.272056 2.821839 3.592001 4.638115 18 C 1.518584 2.441785 3.805151 4.712172 6.024055 19 H 2.133502 3.178577 4.474201 5.158991 6.493830 20 H 2.133515 3.132383 4.395075 5.469092 6.699335 21 H 2.199315 2.557913 3.991009 4.867315 6.210577 22 H 2.049276 1.008138 2.105449 3.008053 4.253161 6 7 8 9 10 6 C 0.000000 7 C 1.390028 0.000000 8 C 2.398913 1.388879 0.000000 9 H 3.387557 2.153907 1.083205 0.000000 10 H 2.152279 1.083153 2.148008 2.486438 0.000000 11 H 1.083618 2.148858 3.383781 4.289038 2.482850 12 H 2.143874 3.387765 3.851244 4.934240 4.285231 13 C 3.811048 4.320617 3.814697 4.669533 5.403714 14 H 4.003997 4.812758 4.578426 5.527320 5.875981 15 H 4.437483 4.814532 4.165358 4.903796 5.875418 16 H 4.471502 4.844663 4.182887 4.920591 5.909929 17 O 5.028023 4.512974 3.415910 3.438526 5.235938 18 C 6.534363 5.914079 4.563211 4.327694 6.638665 19 H 7.146615 6.666077 5.371599 5.249035 7.447664 20 H 7.028253 6.231289 4.873922 4.410045 6.814096 21 H 6.761938 6.161788 4.798324 4.572208 6.903181 22 H 4.755633 4.249231 2.987338 3.065537 5.073049 11 12 13 14 15 11 H 0.000000 12 H 2.464815 0.000000 13 C 4.671278 2.716910 0.000000 14 H 4.670228 2.347399 1.090556 0.000000 15 H 5.321761 3.463460 1.092408 1.766983 0.000000 16 H 5.360937 3.494450 1.092884 1.765691 1.757433 17 O 6.018932 5.436260 3.917867 4.858749 3.321343 18 C 7.609474 6.823847 4.680299 5.738748 4.199506 19 H 8.208132 7.183720 4.856278 5.838521 4.178167 20 H 8.083788 7.574253 5.627633 6.695642 5.153906 21 H 7.845023 6.992284 4.758165 5.813132 4.457805 22 H 5.822355 5.088883 3.290222 4.340317 3.452039 16 17 18 19 20 16 H 0.000000 17 O 4.317205 0.000000 18 C 4.496986 2.395886 0.000000 19 H 4.703552 2.679054 1.090374 0.000000 20 H 5.504499 2.729734 1.091245 1.759519 0.000000 21 H 4.330877 3.300815 1.091377 1.777863 1.776660 22 H 2.910590 3.150736 2.544038 3.358382 3.251462 21 22 21 H 0.000000 22 H 2.218309 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1300840 0.7543910 0.6278436 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.5238490567 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.11D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.050006 -0.022967 0.060588 Rot= 0.999986 0.003499 -0.003733 0.001163 Ang= 0.60 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724693889 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315751 -0.000701155 -0.001597641 2 7 -0.000147981 -0.000408111 0.002389213 3 6 0.000219838 0.001385329 -0.000292880 4 6 0.000385424 -0.000437313 -0.000166431 5 6 -0.000188991 0.000102895 -0.000228925 6 6 -0.000119300 -0.000072879 0.000345786 7 6 0.000348457 -0.000107153 -0.000150861 8 6 -0.000070440 0.000056645 -0.000211563 9 1 0.000013889 -0.000027290 0.000116334 10 1 -0.000101533 0.000010222 -0.000051269 11 1 0.000065695 0.000038428 -0.000062498 12 1 0.000010042 -0.000004218 0.000037628 13 6 0.000292524 -0.000134046 0.000189138 14 1 -0.000053168 0.000026315 0.000055557 15 1 -0.000195777 -0.000162938 0.000017634 16 1 -0.000031188 0.000187905 0.000057093 17 8 -0.000195728 0.000182280 -0.000002531 18 6 0.000015089 0.000016288 -0.000046711 19 1 -0.000019435 -0.000042606 -0.000003200 20 1 -0.000035804 -0.000040236 -0.000012624 21 1 0.000017608 -0.000049884 0.000026753 22 1 0.000106529 0.000181525 -0.000407999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389213 RMS 0.000435035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001540459 RMS 0.000235697 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 12 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-04 DEPred=-4.46D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 1.8643D+00 1.3968D+00 Trust test= 1.02D+00 RLast= 4.66D-01 DXMaxT set to 1.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00117 0.00174 0.01702 0.01801 Eigenvalues --- 0.01910 0.02064 0.02196 0.02204 0.02241 Eigenvalues --- 0.02271 0.02381 0.02524 0.04481 0.06283 Eigenvalues --- 0.06695 0.06761 0.07046 0.13477 0.15021 Eigenvalues --- 0.15191 0.15477 0.15771 0.15918 0.15986 Eigenvalues --- 0.16064 0.16161 0.16219 0.16598 0.17665 Eigenvalues --- 0.20848 0.22023 0.23220 0.23720 0.24111 Eigenvalues --- 0.26107 0.27726 0.32110 0.32474 0.33361 Eigenvalues --- 0.34298 0.34518 0.34755 0.34802 0.35106 Eigenvalues --- 0.35508 0.35615 0.35630 0.36325 0.36563 Eigenvalues --- 0.41719 0.43578 0.46720 0.46970 0.47436 Eigenvalues --- 0.47790 0.49509 0.51837 0.925581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.31015785D-04 EMin= 1.39845040D-04 Quartic linear search produced a step of 0.40747. Iteration 1 RMS(Cart)= 0.05527060 RMS(Int)= 0.00324918 Iteration 2 RMS(Cart)= 0.00503361 RMS(Int)= 0.00134010 Iteration 3 RMS(Cart)= 0.00002377 RMS(Int)= 0.00133995 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00133995 Iteration 1 RMS(Cart)= 0.00008024 RMS(Int)= 0.00003063 Iteration 2 RMS(Cart)= 0.00004411 RMS(Int)= 0.00003421 Iteration 3 RMS(Cart)= 0.00002425 RMS(Int)= 0.00003867 Iteration 4 RMS(Cart)= 0.00001333 RMS(Int)= 0.00004165 Iteration 5 RMS(Cart)= 0.00000733 RMS(Int)= 0.00004340 Iteration 6 RMS(Cart)= 0.00000403 RMS(Int)= 0.00004440 Iteration 7 RMS(Cart)= 0.00000222 RMS(Int)= 0.00004496 Iteration 8 RMS(Cart)= 0.00000122 RMS(Int)= 0.00004526 Iteration 9 RMS(Cart)= 0.00000067 RMS(Int)= 0.00004544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58885 0.00154 -0.00285 0.00008 -0.00277 2.58608 R2 2.29954 -0.00023 0.00010 0.00071 0.00081 2.30035 R3 2.86971 0.00000 0.00031 0.00043 0.00074 2.87045 R4 2.71174 0.00004 -0.00015 -0.00198 -0.00213 2.70961 R5 1.90510 0.00016 -0.00040 -0.00022 -0.00062 1.90448 R6 2.64581 0.00024 -0.00073 0.00133 0.00063 2.64644 R7 2.62884 -0.00007 -0.00044 -0.00080 -0.00120 2.62764 R8 2.63857 -0.00015 0.00036 -0.00079 -0.00043 2.63813 R9 2.84703 -0.00032 0.00095 -0.00164 -0.00070 2.84634 R10 2.62645 0.00005 -0.00003 0.00046 0.00038 2.62684 R11 2.04904 -0.00000 -0.00004 -0.00004 -0.00008 2.04896 R12 2.62677 -0.00020 0.00075 -0.00112 -0.00041 2.62636 R13 2.04774 -0.00000 0.00001 0.00001 0.00002 2.04776 R14 2.62460 0.00009 -0.00047 0.00063 0.00016 2.62476 R15 2.04686 -0.00002 -0.00001 -0.00004 -0.00005 2.04681 R16 2.04696 0.00002 -0.00039 -0.00016 -0.00055 2.04641 R17 2.06085 -0.00006 0.00003 -0.00032 -0.00029 2.06056 R18 2.06435 0.00016 -0.00029 0.00043 0.00013 2.06449 R19 2.06525 0.00016 0.00006 0.00162 0.00169 2.06694 R20 2.06051 0.00001 -0.00025 0.00052 0.00027 2.06077 R21 2.06215 0.00004 -0.00039 -0.00003 -0.00042 2.06173 R22 2.06240 -0.00005 -0.00009 0.00016 0.00008 2.06248 A1 2.14276 0.00004 0.00055 0.00074 0.00127 2.14403 A2 2.01270 0.00015 -0.00031 -0.00026 -0.00060 2.01210 A3 2.12769 -0.00019 -0.00019 -0.00041 -0.00063 2.12705 A4 2.15016 0.00093 0.00342 0.01089 0.00653 2.15670 A5 2.06344 -0.00055 0.01441 -0.00514 0.00148 2.06491 A6 2.05911 -0.00030 0.00222 0.00762 0.00207 2.06118 A7 2.09048 0.00035 -0.00093 0.00378 0.00235 2.09283 A8 2.08145 -0.00013 0.00063 -0.00228 -0.00215 2.07930 A9 2.11113 -0.00022 0.00183 -0.00161 -0.00009 2.11104 A10 2.05574 0.00008 -0.00047 0.00083 0.00043 2.05617 A11 2.11713 0.00001 0.00080 -0.00102 -0.00026 2.11686 A12 2.11022 -0.00009 -0.00027 0.00019 -0.00012 2.11010 A13 2.11964 0.00009 -0.00083 0.00041 -0.00045 2.11919 A14 2.07612 -0.00000 0.00041 0.00010 0.00050 2.07662 A15 2.08741 -0.00008 0.00042 -0.00051 -0.00009 2.08732 A16 2.09509 -0.00015 0.00077 -0.00105 -0.00034 2.09475 A17 2.09180 -0.00002 -0.00003 -0.00025 -0.00026 2.09154 A18 2.09629 0.00017 -0.00074 0.00130 0.00059 2.09687 A19 2.08338 0.00013 -0.00004 0.00077 0.00073 2.08410 A20 2.10258 0.00005 -0.00058 0.00052 -0.00006 2.10252 A21 2.09722 -0.00018 0.00062 -0.00128 -0.00066 2.09657 A22 2.10136 0.00006 -0.00115 0.00066 -0.00040 2.10096 A23 2.07486 0.00009 -0.00068 -0.00051 -0.00123 2.07363 A24 2.10693 -0.00015 0.00183 -0.00017 0.00163 2.10856 A25 1.93232 0.00001 -0.00044 0.00032 -0.00012 1.93219 A26 1.93782 -0.00021 0.00209 -0.00079 0.00129 1.93911 A27 1.95202 -0.00008 0.00188 -0.00060 0.00128 1.95330 A28 1.88640 0.00016 -0.00109 0.00140 0.00031 1.88671 A29 1.88379 0.00002 -0.00170 -0.00213 -0.00384 1.87995 A30 1.86869 0.00013 -0.00093 0.00188 0.00095 1.86963 A31 1.89560 0.00000 -0.00001 -0.00014 -0.00015 1.89544 A32 1.89474 0.00001 0.00014 0.00046 0.00060 1.89534 A33 1.98690 -0.00003 0.00023 -0.00039 -0.00016 1.98674 A34 1.87648 -0.00003 0.00018 0.00022 0.00040 1.87688 A35 1.90504 0.00003 -0.00002 -0.00009 -0.00011 1.90493 A36 1.90202 0.00001 -0.00051 -0.00002 -0.00053 1.90149 D1 -0.09491 0.00038 0.04270 0.05218 0.09529 0.00038 D2 -3.07813 -0.00025 -0.04490 -0.04876 -0.09406 3.11100 D3 3.05565 0.00034 0.03893 0.04379 0.08312 3.13877 D4 0.07243 -0.00029 -0.04868 -0.05715 -0.10623 -0.03380 D5 2.19104 0.00004 0.00123 -0.01720 -0.01598 2.17506 D6 -2.05678 0.00001 0.00151 -0.01676 -0.01526 -2.07204 D7 0.06489 0.00001 0.00111 -0.01672 -0.01561 0.04927 D8 -0.94167 -0.00000 -0.00252 -0.02551 -0.02803 -0.96970 D9 1.09370 -0.00003 -0.00224 -0.02508 -0.02732 1.06638 D10 -3.06782 -0.00002 -0.00264 -0.02503 -0.02767 -3.09549 D11 1.72788 -0.00062 0.00000 0.00000 0.00000 1.72788 D12 -1.43056 -0.00039 0.03139 -0.00733 0.02415 -1.40641 D13 -1.57172 -0.00001 0.08985 0.09962 0.18892 -1.38280 D14 1.55303 0.00022 0.12124 0.09229 0.21307 1.76610 D15 3.11674 0.00014 0.01747 -0.00478 0.01277 3.12952 D16 -0.03942 0.00013 0.02054 -0.00440 0.01622 -0.02320 D17 -0.00771 -0.00010 -0.01440 0.00269 -0.01180 -0.01951 D18 3.11931 -0.00010 -0.01133 0.00306 -0.00836 3.11096 D19 -3.11843 -0.00017 -0.01930 0.00204 -0.01736 -3.13579 D20 0.03184 -0.00015 -0.02079 0.00407 -0.01682 0.01502 D21 0.00611 0.00006 0.01232 -0.00533 0.00707 0.01318 D22 -3.12680 0.00009 0.01083 -0.00329 0.00761 -3.11919 D23 0.00408 0.00006 0.00793 0.00051 0.00845 0.01253 D24 3.14039 0.00003 0.00394 -0.00061 0.00334 -3.13946 D25 -3.12301 0.00006 0.00486 0.00015 0.00502 -3.11799 D26 0.01330 0.00004 0.00087 -0.00097 -0.00009 0.01321 D27 3.13023 0.00001 0.01586 0.03979 0.05564 -3.09731 D28 -1.05752 0.00007 0.01557 0.04124 0.05680 -1.00073 D29 1.02865 0.00004 0.01705 0.04269 0.05974 1.08839 D30 -0.02638 0.00001 0.01902 0.04018 0.05920 0.03282 D31 2.06905 0.00007 0.01873 0.04162 0.06035 2.12940 D32 -2.12796 0.00004 0.02021 0.04307 0.06329 -2.06467 D33 0.00121 0.00002 0.00078 -0.00109 -0.00030 0.00091 D34 3.13885 -0.00001 -0.00257 -0.00086 -0.00343 3.13542 D35 -3.13506 0.00005 0.00480 0.00003 0.00484 -3.13022 D36 0.00257 0.00001 0.00145 0.00026 0.00171 0.00428 D37 -0.00299 -0.00006 -0.00322 -0.00150 -0.00473 -0.00771 D38 3.13453 -0.00004 -0.00385 0.00044 -0.00342 3.13111 D39 -3.14061 -0.00002 0.00014 -0.00173 -0.00159 3.14099 D40 -0.00310 -0.00000 -0.00049 0.00021 -0.00028 -0.00337 D41 -0.00063 0.00001 -0.00327 0.00467 0.00138 0.00075 D42 3.13212 -0.00001 -0.00176 0.00259 0.00082 3.13294 D43 -3.13815 -0.00001 -0.00264 0.00273 0.00007 -3.13808 D44 -0.00540 -0.00003 -0.00114 0.00065 -0.00049 -0.00589 Item Value Threshold Converged? Maximum Force 0.001540 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.223987 0.001800 NO RMS Displacement 0.057181 0.001200 NO Predicted change in Energy=-6.066640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462503 -0.621595 0.444088 2 7 0 0.173698 0.377001 1.130260 3 6 0 1.223520 0.143139 2.078496 4 6 0 2.560553 0.301974 1.693346 5 6 0 3.546647 0.077286 2.655667 6 6 0 3.220699 -0.306459 3.951341 7 6 0 1.889275 -0.475454 4.312338 8 6 0 0.893322 -0.248664 3.371134 9 1 0 -0.150893 -0.381233 3.625580 10 1 0 1.627600 -0.783687 5.317166 11 1 0 4.007246 -0.479630 4.676329 12 1 0 4.588068 0.196822 2.378569 13 6 0 2.928210 0.688098 0.284649 14 1 0 4.011432 0.719797 0.163813 15 1 0 2.527007 -0.027507 -0.436778 16 1 0 2.534352 1.672258 0.015108 17 8 0 -0.186535 -1.798819 0.584757 18 6 0 -1.549886 -0.161348 -0.511452 19 1 0 -1.327549 -0.551353 -1.505274 20 1 0 -2.499145 -0.594738 -0.193003 21 1 0 -1.656861 0.923326 -0.568289 22 1 0 -0.091167 1.330786 0.941011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.368495 0.000000 3 C 2.469571 1.433864 0.000000 4 C 3.398896 2.453522 1.400438 0.000000 5 C 4.631716 3.713957 2.394657 1.396040 0.000000 6 C 5.095696 4.208305 2.774602 2.429924 1.390063 7 C 4.529412 3.714229 2.411625 2.813206 2.407688 8 C 3.247297 2.435329 1.390487 2.428546 2.767358 9 H 3.205740 2.628098 2.134817 3.398859 3.850035 10 H 5.304874 4.581616 3.392826 3.896298 3.392284 11 H 6.157164 5.291929 3.858200 3.406173 2.146016 12 H 5.469945 4.591014 3.378330 2.142757 1.084265 13 C 3.638358 2.898133 2.533937 1.506217 2.525328 14 H 4.679100 3.972371 3.430889 2.149208 2.614992 15 H 3.172701 2.856098 2.838098 2.155716 3.257892 16 H 3.798279 2.914437 2.883410 2.166759 3.246725 17 O 1.217293 2.271901 2.826785 3.631638 4.663162 18 C 1.518976 2.440447 3.806878 4.687378 6.005184 19 H 2.133835 3.172006 4.453502 5.106532 6.439441 20 H 2.134132 3.136780 4.422940 5.473842 6.717003 21 H 2.199586 2.556265 3.988829 4.825728 6.179496 22 H 2.048565 1.007807 2.105416 2.942122 4.212481 6 7 8 9 10 6 C 0.000000 7 C 1.389809 0.000000 8 C 2.399305 1.388964 0.000000 9 H 3.388118 2.154715 1.082913 0.000000 10 H 2.152019 1.083125 2.147663 2.487261 0.000000 11 H 1.083629 2.149025 3.384288 4.289973 2.483111 12 H 2.143969 3.387463 3.851596 4.934261 4.284988 13 C 3.810424 4.319204 3.813749 4.667565 5.402219 14 H 4.002978 4.810659 4.576837 5.524586 5.873684 15 H 4.451361 4.812636 4.149462 4.878424 5.872701 16 H 4.458736 4.847162 4.200694 4.945996 5.913179 17 O 5.016999 4.467118 3.366448 3.355209 5.168875 18 C 6.534223 5.932574 4.588176 4.372707 6.667571 19 H 7.107826 6.648182 5.366865 5.266795 7.438587 20 H 7.069322 6.290513 4.932714 4.487923 6.886776 21 H 6.762398 6.192914 4.836946 4.643098 6.952709 22 H 4.765618 4.307029 3.060944 3.184570 5.155180 11 12 13 14 15 11 H 0.000000 12 H 2.464679 0.000000 13 C 4.670628 2.716797 0.000000 14 H 4.669202 2.347586 1.090402 0.000000 15 H 5.342227 3.496352 1.092479 1.767113 0.000000 16 H 5.341069 3.461302 1.093776 1.763820 1.758822 17 O 6.005749 5.476968 3.997056 4.913608 3.397704 18 C 7.608948 6.793747 4.626951 5.671037 4.079773 19 H 8.165623 7.116076 4.780329 5.736409 4.034067 20 H 8.127531 7.580775 5.597321 6.651536 5.063929 21 H 7.845790 6.943409 4.669659 5.718999 4.292567 22 H 5.833283 5.024708 3.156026 4.220032 3.255472 16 17 18 19 20 16 H 0.000000 17 O 4.447033 0.000000 18 C 4.507813 2.396187 0.000000 19 H 4.708533 2.688181 1.090514 0.000000 20 H 5.524371 2.720824 1.091022 1.759709 0.000000 21 H 4.297386 3.301734 1.091417 1.777938 1.776175 22 H 2.804862 3.151260 2.542435 3.324966 3.285116 21 22 21 H 0.000000 22 H 2.212558 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1265460 0.7571951 0.6269218 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.6182068020 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.12D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.040618 -0.014599 0.044001 Rot= 0.999992 0.002378 -0.002876 0.001198 Ang= 0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724828655 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001363091 -0.002111126 -0.001170062 2 7 0.001500656 0.001431491 0.002035074 3 6 -0.000298134 -0.000823963 -0.000719039 4 6 0.000318187 0.000453107 0.000255248 5 6 -0.000219721 0.000089290 -0.000041242 6 6 0.000049707 -0.000105709 0.000156215 7 6 0.000094643 0.000021848 -0.000109464 8 6 -0.000081209 0.000175864 0.000167877 9 1 0.000016650 -0.000010965 0.000168210 10 1 -0.000085741 0.000010426 -0.000029490 11 1 0.000031832 0.000041913 -0.000055428 12 1 0.000042163 -0.000002765 -0.000008564 13 6 0.000233299 -0.000023652 -0.000115384 14 1 -0.000002578 0.000046008 0.000022629 15 1 -0.000084282 -0.000032638 0.000061422 16 1 0.000006262 0.000074471 0.000040300 17 8 -0.000225143 0.000678740 -0.000241005 18 6 0.000112380 0.000094842 0.000073220 19 1 -0.000023911 -0.000085823 0.000003889 20 1 -0.000015574 -0.000081654 -0.000002809 21 1 -0.000022032 -0.000049887 0.000020721 22 1 0.000015637 0.000210179 -0.000512320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111126 RMS 0.000536863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002507994 RMS 0.000293113 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 12 out of 41 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 DE= -1.35D-04 DEPred=-6.07D-05 R= 2.22D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 2.3491D+00 1.1364D+00 Trust test= 2.22D+00 RLast= 3.79D-01 DXMaxT set to 1.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00014 0.00067 0.00153 0.01698 0.01818 Eigenvalues --- 0.01909 0.02114 0.02197 0.02217 0.02241 Eigenvalues --- 0.02289 0.02397 0.02566 0.04484 0.06281 Eigenvalues --- 0.06695 0.06756 0.07040 0.13459 0.14886 Eigenvalues --- 0.15180 0.15461 0.15770 0.15914 0.15988 Eigenvalues --- 0.16064 0.16162 0.16220 0.16601 0.17481 Eigenvalues --- 0.20840 0.21990 0.23239 0.23710 0.24112 Eigenvalues --- 0.26126 0.27725 0.32209 0.32436 0.33365 Eigenvalues --- 0.34303 0.34487 0.34758 0.34802 0.35121 Eigenvalues --- 0.35499 0.35615 0.35629 0.36319 0.36335 Eigenvalues --- 0.41819 0.43661 0.46779 0.46958 0.47530 Eigenvalues --- 0.47730 0.49972 0.51325 0.927461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.11964799D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.08610 -1.08610 Iteration 1 RMS(Cart)= 0.05427524 RMS(Int)= 0.00505473 Iteration 2 RMS(Cart)= 0.00835109 RMS(Int)= 0.00207316 Iteration 3 RMS(Cart)= 0.00008941 RMS(Int)= 0.00207176 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00207176 Iteration 1 RMS(Cart)= 0.00008174 RMS(Int)= 0.00003081 Iteration 2 RMS(Cart)= 0.00004480 RMS(Int)= 0.00003441 Iteration 3 RMS(Cart)= 0.00002455 RMS(Int)= 0.00003889 Iteration 4 RMS(Cart)= 0.00001345 RMS(Int)= 0.00004186 Iteration 5 RMS(Cart)= 0.00000737 RMS(Int)= 0.00004361 Iteration 6 RMS(Cart)= 0.00000404 RMS(Int)= 0.00004459 Iteration 7 RMS(Cart)= 0.00000221 RMS(Int)= 0.00004515 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00004545 Iteration 9 RMS(Cart)= 0.00000066 RMS(Int)= 0.00004562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58608 0.00251 -0.00301 0.00664 0.00364 2.58972 R2 2.30035 -0.00074 0.00088 -0.00143 -0.00055 2.29980 R3 2.87045 -0.00013 0.00080 -0.00058 0.00022 2.87067 R4 2.70961 -0.00011 -0.00232 -0.00122 -0.00353 2.70608 R5 1.90448 0.00029 -0.00068 0.00090 0.00022 1.90470 R6 2.64644 0.00038 0.00069 0.00142 0.00212 2.64857 R7 2.62764 0.00025 -0.00130 0.00097 -0.00031 2.62732 R8 2.63813 -0.00010 -0.00047 -0.00033 -0.00081 2.63733 R9 2.84634 0.00005 -0.00076 0.00082 0.00007 2.84641 R10 2.62684 -0.00002 0.00042 -0.00011 0.00029 2.62713 R11 2.04896 0.00004 -0.00009 0.00020 0.00012 2.04908 R12 2.62636 -0.00005 -0.00045 -0.00006 -0.00052 2.62583 R13 2.04776 -0.00002 0.00002 -0.00009 -0.00007 2.04769 R14 2.62476 -0.00003 0.00017 -0.00016 0.00002 2.62478 R15 2.04681 -0.00001 -0.00006 0.00001 -0.00005 2.04676 R16 2.04641 0.00002 -0.00060 0.00010 -0.00050 2.04591 R17 2.06056 -0.00000 -0.00031 0.00004 -0.00028 2.06028 R18 2.06449 0.00001 0.00014 -0.00021 -0.00007 2.06442 R19 2.06694 0.00005 0.00183 -0.00002 0.00181 2.06875 R20 2.06077 0.00002 0.00029 0.00009 0.00038 2.06115 R21 2.06173 0.00005 -0.00046 0.00013 -0.00033 2.06140 R22 2.06248 -0.00005 0.00008 -0.00011 -0.00003 2.06245 A1 2.14403 0.00011 0.00138 0.00103 0.00235 2.14638 A2 2.01210 0.00014 -0.00065 -0.00056 -0.00128 2.01082 A3 2.12705 -0.00024 -0.00069 -0.00048 -0.00122 2.12583 A4 2.15670 0.00056 0.00710 0.00246 -0.00235 2.15434 A5 2.06491 -0.00052 0.00161 -0.00443 -0.01492 2.04999 A6 2.06118 -0.00003 0.00225 0.00162 -0.00828 2.05290 A7 2.09283 0.00034 0.00255 0.00140 0.00381 2.09664 A8 2.07930 -0.00012 -0.00234 -0.00039 -0.00286 2.07644 A9 2.11104 -0.00022 -0.00010 -0.00093 -0.00111 2.10992 A10 2.05617 0.00002 0.00046 0.00006 0.00054 2.05671 A11 2.11686 0.00014 -0.00029 0.00065 0.00035 2.11721 A12 2.11010 -0.00016 -0.00013 -0.00069 -0.00084 2.10925 A13 2.11919 0.00013 -0.00049 0.00069 0.00019 2.11938 A14 2.07662 -0.00006 0.00055 -0.00055 -0.00000 2.07662 A15 2.08732 -0.00007 -0.00009 -0.00013 -0.00022 2.08710 A16 2.09475 -0.00008 -0.00037 -0.00045 -0.00084 2.09392 A17 2.09154 -0.00003 -0.00028 -0.00004 -0.00031 2.09123 A18 2.09687 0.00011 0.00064 0.00050 0.00114 2.09802 A19 2.08410 0.00011 0.00079 0.00039 0.00117 2.08527 A20 2.10252 0.00004 -0.00007 0.00032 0.00025 2.10277 A21 2.09657 -0.00015 -0.00071 -0.00071 -0.00142 2.09514 A22 2.10096 0.00004 -0.00043 0.00034 -0.00006 2.10090 A23 2.07363 0.00015 -0.00134 0.00095 -0.00040 2.07323 A24 2.10856 -0.00019 0.00177 -0.00129 0.00046 2.10902 A25 1.93219 0.00002 -0.00013 0.00043 0.00030 1.93249 A26 1.93911 -0.00012 0.00140 -0.00008 0.00132 1.94043 A27 1.95330 -0.00005 0.00139 -0.00070 0.00069 1.95399 A28 1.88671 0.00009 0.00033 0.00075 0.00108 1.88779 A29 1.87995 -0.00001 -0.00417 -0.00026 -0.00443 1.87552 A30 1.86963 0.00007 0.00103 -0.00012 0.00090 1.87054 A31 1.89544 -0.00003 -0.00017 -0.00019 -0.00036 1.89509 A32 1.89534 -0.00006 0.00065 -0.00081 -0.00016 1.89518 A33 1.98674 0.00005 -0.00017 0.00050 0.00033 1.98706 A34 1.87688 -0.00003 0.00043 -0.00060 -0.00017 1.87671 A35 1.90493 0.00005 -0.00012 0.00083 0.00071 1.90564 A36 1.90149 0.00002 -0.00058 0.00020 -0.00037 1.90112 D1 0.00038 -0.00006 0.10350 -0.00007 0.10272 0.10310 D2 3.11100 -0.00009 -0.10215 -0.01385 -0.11526 2.99574 D3 3.13877 -0.00007 0.09027 -0.00220 0.08733 -3.05709 D4 -0.03380 -0.00009 -0.11538 -0.01599 -0.13065 -0.16446 D5 2.17506 0.00005 -0.01735 0.01331 -0.00405 2.17101 D6 -2.07204 -0.00004 -0.01658 0.01205 -0.00454 -2.07658 D7 0.04927 -0.00002 -0.01696 0.01205 -0.00492 0.04435 D8 -0.96970 0.00005 -0.03045 0.01120 -0.01924 -0.98894 D9 1.06638 -0.00004 -0.02967 0.00994 -0.01972 1.04666 D10 -3.09549 -0.00002 -0.03005 0.00994 -0.02010 -3.11560 D11 1.72788 0.00034 0.00000 0.00000 -0.00000 1.72788 D12 -1.40641 0.00006 0.02623 -0.01319 0.01318 -1.39323 D13 -1.38280 0.00038 0.20518 0.01386 0.21843 -1.16437 D14 1.76610 0.00009 0.23141 0.00067 0.23161 1.99771 D15 3.12952 -0.00015 0.01387 -0.00670 0.00730 3.13681 D16 -0.02320 -0.00014 0.01762 -0.00511 0.01264 -0.01056 D17 -0.01951 0.00014 -0.01282 0.00674 -0.00615 -0.02566 D18 3.11096 0.00015 -0.00908 0.00833 -0.00081 3.11015 D19 -3.13579 0.00014 -0.01886 0.00686 -0.01201 3.13538 D20 0.01502 0.00015 -0.01827 0.00639 -0.01191 0.00311 D21 0.01318 -0.00015 0.00768 -0.00648 0.00126 0.01444 D22 -3.11919 -0.00014 0.00827 -0.00695 0.00135 -3.11784 D23 0.01253 -0.00004 0.00918 -0.00264 0.00658 0.01910 D24 -3.13946 -0.00003 0.00362 -0.00108 0.00256 -3.13690 D25 -3.11799 -0.00005 0.00545 -0.00424 0.00125 -3.11673 D26 0.01321 -0.00004 -0.00010 -0.00268 -0.00276 0.01045 D27 -3.09731 -0.00002 0.06043 -0.01056 0.04987 -3.04744 D28 -1.00073 0.00003 0.06169 -0.00938 0.05231 -0.94842 D29 1.08839 0.00001 0.06488 -0.01006 0.05483 1.14322 D30 0.03282 -0.00000 0.06429 -0.00891 0.05538 0.08819 D31 2.12940 0.00005 0.06555 -0.00773 0.05782 2.18722 D32 -2.06467 0.00002 0.06874 -0.00841 0.06034 -2.00433 D33 0.00091 -0.00005 -0.00033 -0.00175 -0.00207 -0.00116 D34 3.13542 0.00001 -0.00373 0.00109 -0.00265 3.13277 D35 -3.13022 -0.00006 0.00526 -0.00331 0.00197 -3.12825 D36 0.00428 0.00000 0.00186 -0.00048 0.00139 0.00567 D37 -0.00771 0.00003 -0.00514 0.00213 -0.00302 -0.01074 D38 3.13111 0.00006 -0.00371 0.00332 -0.00040 3.13071 D39 3.14099 -0.00003 -0.00172 -0.00071 -0.00244 3.13855 D40 -0.00337 0.00000 -0.00030 0.00048 0.00018 -0.00319 D41 0.00075 0.00006 0.00150 0.00193 0.00341 0.00416 D42 3.13294 0.00005 0.00089 0.00242 0.00330 3.13624 D43 -3.13808 0.00003 0.00008 0.00073 0.00080 -3.13728 D44 -0.00589 0.00002 -0.00053 0.00123 0.00069 -0.00520 Item Value Threshold Converged? Maximum Force 0.002508 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.224057 0.001800 NO RMS Displacement 0.060014 0.001200 NO Predicted change in Energy=-4.135131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494859 -0.628350 0.491190 2 7 0 0.145388 0.377175 1.167245 3 6 0 1.208655 0.149081 2.098935 4 6 0 2.541855 0.313125 1.698884 5 6 0 3.539804 0.083982 2.647214 6 6 0 3.231103 -0.316675 3.942160 7 6 0 1.904797 -0.495797 4.315823 8 6 0 0.896130 -0.259105 3.390718 9 1 0 -0.144303 -0.396466 3.656726 10 1 0 1.655446 -0.817480 5.319542 11 1 0 4.027277 -0.495219 4.655183 12 1 0 4.577479 0.209803 2.358834 13 6 0 2.892491 0.716083 0.290524 14 1 0 3.972536 0.700851 0.142450 15 1 0 2.439333 0.039733 -0.437921 16 1 0 2.542862 1.726346 0.054777 17 8 0 -0.284054 -1.808037 0.703323 18 6 0 -1.515946 -0.169637 -0.535752 19 1 0 -1.258076 -0.606423 -1.501350 20 1 0 -2.494607 -0.557889 -0.250389 21 1 0 -1.581669 0.914903 -0.638765 22 1 0 0.005447 1.319996 0.839504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370419 0.000000 3 C 2.468037 1.431995 0.000000 4 C 3.400961 2.455565 1.401561 0.000000 5 C 4.629726 3.714611 2.395642 1.395614 0.000000 6 C 5.088136 4.207519 2.775734 2.429814 1.390219 7 C 4.517050 3.710949 2.411446 2.812217 2.407000 8 C 3.237045 2.431522 1.390321 2.428612 2.767583 9 H 3.193318 2.622967 2.134205 3.398839 3.850011 10 H 5.288910 4.577013 3.392075 3.895273 3.391870 11 H 6.148681 5.291110 3.859295 3.405819 2.145937 12 H 5.469846 4.592530 3.379380 2.142423 1.084327 13 C 3.649919 2.903459 2.535182 1.506254 2.524392 14 H 4.673972 3.975177 3.430936 2.149341 2.615650 15 H 3.149455 2.820037 2.821730 2.156662 3.275828 16 H 3.868178 2.967446 2.906279 2.168014 3.226760 17 O 1.217004 2.274817 2.829527 3.670999 4.688319 18 C 1.519093 2.441154 3.803500 4.657511 5.979649 19 H 2.133822 3.171526 4.429176 5.052380 6.380196 20 H 2.133985 3.139045 4.442215 5.470309 6.724746 21 H 2.199905 2.556081 3.983390 4.778095 6.141463 22 H 2.041491 1.007924 2.098790 2.861064 4.157791 6 7 8 9 10 6 C 0.000000 7 C 1.389531 0.000000 8 C 2.399895 1.388974 0.000000 9 H 3.388392 2.154781 1.082649 0.000000 10 H 2.151902 1.083101 2.146789 2.486223 0.000000 11 H 1.083593 2.149439 3.385070 4.290541 2.484111 12 H 2.144022 3.386873 3.851881 4.934300 4.284786 13 C 3.809947 4.318244 3.814139 4.668105 5.401215 14 H 4.002859 4.808800 4.575700 5.522916 5.871671 15 H 4.465314 4.813585 4.138750 4.861232 5.873472 16 H 4.445150 4.847841 4.216900 4.970033 5.914078 17 O 5.007050 4.423030 3.318753 3.276378 5.104150 18 C 6.527464 5.945220 4.609044 4.416982 6.690433 19 H 7.061762 6.622349 5.356638 5.281129 7.420090 20 H 7.100661 6.341048 4.984379 4.562405 6.950860 21 H 6.757546 6.220407 4.873861 4.715608 6.998677 22 H 4.765503 4.357686 3.129788 3.302334 5.230874 11 12 13 14 15 11 H 0.000000 12 H 2.464346 0.000000 13 C 4.669609 2.715403 0.000000 14 H 4.668869 2.349349 1.090255 0.000000 15 H 5.361665 3.524547 1.092443 1.767659 0.000000 16 H 5.320017 3.427571 1.094736 1.761616 1.760151 17 O 5.994019 5.517871 4.078238 4.972691 3.483321 18 C 7.601259 6.756659 4.571821 5.598316 3.962025 19 H 8.114815 7.044214 4.710312 5.636519 3.901183 20 H 8.161098 7.577057 5.562051 6.600203 4.973538 21 H 7.840574 6.886063 4.573971 5.612958 4.120038 22 H 5.833483 4.944125 3.000185 4.075171 3.032274 16 17 18 19 20 16 H 0.000000 17 O 4.572082 0.000000 18 C 4.518562 2.395249 0.000000 19 H 4.723396 2.693172 1.090715 0.000000 20 H 5.539580 2.712743 1.090847 1.759622 0.000000 21 H 4.260422 3.301425 1.091402 1.778538 1.775784 22 H 2.686893 3.144352 2.534754 3.284385 3.311282 21 22 21 H 0.000000 22 H 2.206426 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1189744 0.7617154 0.6258664 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.7574705011 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.14D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.044006 -0.007815 0.044802 Rot= 0.999992 0.002046 -0.003017 0.001574 Ang= 0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724888052 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002493010 -0.003170452 -0.000527416 2 7 0.002834650 0.002427593 0.000373267 3 6 -0.000056498 -0.002191212 -0.000260369 4 6 -0.000187787 0.001203055 0.000554169 5 6 -0.000097953 -0.000010647 0.000143915 6 6 0.000235843 -0.000041128 -0.000035445 7 6 -0.000190585 0.000123494 -0.000048634 8 6 0.000012656 0.000110806 0.000224196 9 1 0.000001173 -0.000008602 0.000134303 10 1 -0.000026437 -0.000004387 0.000004388 11 1 -0.000011020 0.000014774 -0.000020099 12 1 0.000026147 -0.000005906 -0.000028127 13 6 -0.000010099 0.000172986 -0.000122300 14 1 0.000007142 -0.000040489 -0.000023588 15 1 0.000103567 -0.000040976 -0.000044309 16 1 -0.000009838 -0.000025924 0.000041139 17 8 -0.000102662 0.001154884 -0.000260503 18 6 0.000269817 0.000126229 -0.000002587 19 1 -0.000056802 -0.000072701 0.000030979 20 1 -0.000034496 -0.000065754 0.000024942 21 1 -0.000060425 -0.000053803 0.000042652 22 1 -0.000153382 0.000398161 -0.000200573 ------------------------------------------------------------------- Cartesian Forces: Max 0.003170452 RMS 0.000771783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003026444 RMS 0.000388005 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 12 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -5.94D-05 DEPred=-4.14D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 2.3491D+00 1.2392D+00 Trust test= 1.44D+00 RLast= 4.13D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00014 0.00103 0.00159 0.01694 0.01800 Eigenvalues --- 0.01910 0.02089 0.02198 0.02209 0.02241 Eigenvalues --- 0.02264 0.02381 0.02546 0.04481 0.06278 Eigenvalues --- 0.06691 0.06757 0.07038 0.13416 0.14589 Eigenvalues --- 0.15102 0.15455 0.15753 0.15908 0.15986 Eigenvalues --- 0.16050 0.16161 0.16192 0.16587 0.17478 Eigenvalues --- 0.20785 0.21950 0.23260 0.23708 0.24114 Eigenvalues --- 0.26083 0.27716 0.32224 0.32390 0.33350 Eigenvalues --- 0.34285 0.34462 0.34757 0.34803 0.35120 Eigenvalues --- 0.35471 0.35606 0.35629 0.36015 0.36326 Eigenvalues --- 0.41542 0.43656 0.46642 0.46812 0.47414 Eigenvalues --- 0.47675 0.48982 0.50812 0.927451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.00822369D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19626 -1.12303 0.92677 Iteration 1 RMS(Cart)= 0.04338673 RMS(Int)= 0.00250690 Iteration 2 RMS(Cart)= 0.00214826 RMS(Int)= 0.00198333 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00198333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00198333 Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00001299 RMS(Int)= 0.00001008 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.00001140 Iteration 4 RMS(Cart)= 0.00000391 RMS(Int)= 0.00001227 Iteration 5 RMS(Cart)= 0.00000215 RMS(Int)= 0.00001278 Iteration 6 RMS(Cart)= 0.00000118 RMS(Int)= 0.00001307 Iteration 7 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58972 0.00303 0.00328 0.00541 0.00869 2.59840 R2 2.29980 -0.00118 -0.00086 -0.00134 -0.00220 2.29761 R3 2.87067 -0.00016 -0.00064 -0.00014 -0.00078 2.86989 R4 2.70608 0.00031 0.00128 0.00048 0.00176 2.70784 R5 1.90470 0.00046 0.00062 0.00088 0.00150 1.90620 R6 2.64857 -0.00004 -0.00017 -0.00055 -0.00073 2.64784 R7 2.62732 0.00027 0.00105 0.00002 0.00106 2.62838 R8 2.63733 0.00005 0.00024 0.00012 0.00037 2.63770 R9 2.84641 0.00018 0.00066 -0.00059 0.00007 2.84648 R10 2.62713 -0.00010 -0.00030 -0.00012 -0.00041 2.62672 R11 2.04908 0.00003 0.00010 -0.00003 0.00006 2.04915 R12 2.62583 0.00011 0.00028 0.00011 0.00040 2.62623 R13 2.04769 -0.00002 -0.00003 -0.00003 -0.00006 2.04763 R14 2.62478 -0.00010 -0.00014 -0.00014 -0.00028 2.62450 R15 2.04676 0.00001 0.00004 0.00001 0.00005 2.04681 R16 2.04591 0.00003 0.00041 0.00008 0.00050 2.04641 R17 2.06028 0.00001 0.00021 -0.00007 0.00015 2.06043 R18 2.06442 0.00001 -0.00014 0.00050 0.00037 2.06479 R19 2.06875 -0.00003 -0.00121 0.00030 -0.00090 2.06785 R20 2.06115 -0.00001 -0.00017 0.00004 -0.00013 2.06102 R21 2.06140 0.00006 0.00033 0.00008 0.00040 2.06180 R22 2.06245 -0.00005 -0.00008 -0.00015 -0.00023 2.06223 A1 2.14638 -0.00011 -0.00071 -0.00053 -0.00119 2.14518 A2 2.01082 0.00015 0.00031 -0.00054 -0.00018 2.01064 A3 2.12583 -0.00004 0.00035 0.00108 0.00148 2.12731 A4 2.15434 0.00040 -0.00652 0.00371 0.00872 2.16306 A5 2.04999 -0.00015 -0.00430 -0.00163 0.00563 2.05563 A6 2.05290 -0.00009 -0.00354 -0.00225 0.00579 2.05869 A7 2.09664 0.00015 -0.00143 0.00027 -0.00103 2.09560 A8 2.07644 -0.00004 0.00143 0.00014 0.00170 2.07814 A9 2.10992 -0.00010 -0.00013 -0.00042 -0.00048 2.10944 A10 2.05671 0.00002 -0.00029 0.00034 0.00004 2.05674 A11 2.11721 0.00010 0.00031 -0.00028 0.00004 2.11725 A12 2.10925 -0.00012 -0.00005 -0.00006 -0.00009 2.10916 A13 2.11938 0.00009 0.00045 0.00021 0.00067 2.12005 A14 2.07662 -0.00006 -0.00047 -0.00018 -0.00065 2.07597 A15 2.08710 -0.00003 0.00004 -0.00002 0.00001 2.08711 A16 2.09392 -0.00007 0.00015 -0.00063 -0.00046 2.09345 A17 2.09123 0.00003 0.00018 0.00031 0.00049 2.09172 A18 2.09802 0.00005 -0.00032 0.00032 -0.00001 2.09801 A19 2.08527 0.00004 -0.00044 0.00036 -0.00008 2.08519 A20 2.10277 0.00000 0.00011 -0.00004 0.00007 2.10284 A21 2.09514 -0.00005 0.00033 -0.00032 0.00001 2.09515 A22 2.10090 0.00002 0.00036 0.00013 0.00047 2.10137 A23 2.07323 0.00012 0.00106 0.00032 0.00139 2.07462 A24 2.10902 -0.00014 -0.00142 -0.00045 -0.00186 2.10716 A25 1.93249 -0.00001 0.00017 -0.00002 0.00016 1.93265 A26 1.94043 0.00008 -0.00094 0.00028 -0.00065 1.93978 A27 1.95399 -0.00005 -0.00105 -0.00035 -0.00140 1.95259 A28 1.88779 -0.00008 -0.00007 -0.00071 -0.00078 1.88702 A29 1.87552 0.00003 0.00269 0.00004 0.00272 1.87824 A30 1.87054 0.00003 -0.00070 0.00076 0.00006 1.87060 A31 1.89509 0.00001 0.00007 0.00035 0.00042 1.89551 A32 1.89518 -0.00009 -0.00058 0.00013 -0.00045 1.89472 A33 1.98706 0.00006 0.00021 -0.00054 -0.00033 1.98673 A34 1.87671 -0.00003 -0.00040 -0.00003 -0.00043 1.87628 A35 1.90564 0.00005 0.00024 0.00011 0.00035 1.90599 A36 1.90112 -0.00000 0.00042 0.00000 0.00042 1.90154 D1 0.10310 -0.00047 -0.06816 0.00337 -0.06439 0.03871 D2 2.99574 0.00028 0.06455 0.00220 0.06633 3.06207 D3 -3.05709 -0.00044 -0.05989 0.00357 -0.05591 -3.11300 D4 -0.16446 0.00031 0.07281 0.00239 0.07481 -0.08964 D5 2.17101 0.00005 0.01401 -0.00025 0.01377 2.18478 D6 -2.07658 -0.00003 0.01325 -0.00002 0.01324 -2.06333 D7 0.04435 -0.00006 0.01350 -0.00028 0.01323 0.05759 D8 -0.98894 0.00007 0.02221 -0.00007 0.02213 -0.96681 D9 1.04666 -0.00001 0.02145 0.00016 0.02160 1.06826 D10 -3.11560 -0.00003 0.02170 -0.00011 0.02159 -3.09401 D11 1.72788 0.00130 -0.00000 0.00000 -0.00000 1.72787 D12 -1.39323 0.00070 -0.01979 0.00078 -0.01908 -1.41231 D13 -1.16437 0.00056 -0.13221 0.00109 -0.13092 -1.29529 D14 1.99771 -0.00004 -0.15201 0.00187 -0.15000 1.84771 D15 3.13681 -0.00034 -0.01041 -0.00027 -0.01076 3.12606 D16 -0.01056 -0.00033 -0.01255 -0.00044 -0.01306 -0.02362 D17 -0.02566 0.00027 0.00973 -0.00106 0.00869 -0.01697 D18 3.11015 0.00027 0.00758 -0.00123 0.00638 3.11653 D19 3.13538 0.00035 0.01373 0.00020 0.01389 -3.13392 D20 0.00311 0.00035 0.01325 -0.00016 0.01306 0.01616 D21 0.01444 -0.00026 -0.00631 0.00098 -0.00534 0.00910 D22 -3.11784 -0.00026 -0.00679 0.00061 -0.00617 -3.12400 D23 0.01910 -0.00011 -0.00654 0.00036 -0.00620 0.01291 D24 -3.13690 -0.00007 -0.00259 0.00030 -0.00230 -3.13920 D25 -3.11673 -0.00011 -0.00441 0.00053 -0.00390 -3.12063 D26 0.01045 -0.00007 -0.00046 0.00047 -0.00000 0.01044 D27 -3.04744 -0.00001 -0.04178 -0.00208 -0.04386 -3.09130 D28 -0.94842 -0.00006 -0.04237 -0.00280 -0.04517 -0.99359 D29 1.14322 -0.00001 -0.04460 -0.00188 -0.04649 1.09673 D30 0.08819 -0.00000 -0.04399 -0.00225 -0.04624 0.04195 D31 2.18722 -0.00006 -0.04459 -0.00297 -0.04755 2.13967 D32 -2.00433 0.00000 -0.04682 -0.00205 -0.04887 -2.05320 D33 -0.00116 -0.00007 -0.00013 0.00043 0.00031 -0.00085 D34 3.13277 0.00003 0.00266 0.00007 0.00273 3.13550 D35 -3.12825 -0.00011 -0.00410 0.00050 -0.00361 -3.13186 D36 0.00567 -0.00001 -0.00131 0.00014 -0.00118 0.00449 D37 -0.01074 0.00008 0.00379 -0.00053 0.00327 -0.00747 D38 3.13071 0.00010 0.00309 -0.00061 0.00248 3.13319 D39 3.13855 -0.00001 0.00099 -0.00017 0.00083 3.13938 D40 -0.00319 0.00001 0.00029 -0.00024 0.00004 -0.00315 D41 0.00416 0.00007 -0.00061 -0.00016 -0.00078 0.00338 D42 3.13624 0.00008 -0.00011 0.00021 0.00009 3.13633 D43 -3.13728 0.00006 0.00009 -0.00008 0.00001 -3.13728 D44 -0.00520 0.00006 0.00059 0.00029 0.00087 -0.00433 Item Value Threshold Converged? Maximum Force 0.003026 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.180064 0.001800 NO RMS Displacement 0.042902 0.001200 NO Predicted change in Energy=-1.090071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479407 -0.630856 0.451643 2 7 0 0.163697 0.367113 1.145287 3 6 0 1.219716 0.135130 2.085651 4 6 0 2.555432 0.301669 1.696526 5 6 0 3.545950 0.081766 2.655067 6 6 0 3.227868 -0.305290 3.951645 7 6 0 1.898477 -0.480290 4.316994 8 6 0 0.897397 -0.256828 3.380651 9 1 0 -0.144826 -0.391762 3.641922 10 1 0 1.641137 -0.789255 5.322719 11 1 0 4.018345 -0.474366 4.673216 12 1 0 4.585597 0.207788 2.373838 13 6 0 2.917257 0.694754 0.288165 14 1 0 3.999838 0.726036 0.162202 15 1 0 2.511321 -0.015730 -0.435911 16 1 0 2.524803 1.682236 0.026900 17 8 0 -0.229920 -1.810503 0.608037 18 6 0 -1.543261 -0.158337 -0.523718 19 1 0 -1.316714 -0.565469 -1.509837 20 1 0 -2.505717 -0.567603 -0.212929 21 1 0 -1.625962 0.927535 -0.594002 22 1 0 -0.053940 1.322262 0.904788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375015 0.000000 3 C 2.478656 1.432926 0.000000 4 C 3.410217 2.455309 1.401174 0.000000 5 C 4.643964 3.714901 2.395505 1.395810 0.000000 6 C 5.108806 4.209147 2.776432 2.430254 1.390001 7 C 4.540698 3.713123 2.412126 2.812455 2.406673 8 C 3.258002 2.434024 1.390880 2.428431 2.766939 9 H 3.216674 2.627597 2.135783 3.399530 3.849667 10 H 5.314995 4.579405 3.392741 3.895552 3.391659 11 H 6.170570 5.292700 3.859961 3.406322 2.146011 12 H 5.482009 4.592159 3.378977 2.142227 1.084361 13 C 3.649835 2.902431 2.534913 1.506292 2.524527 14 H 4.689196 3.976338 3.431895 2.149546 2.614474 15 H 3.179715 2.856238 2.837125 2.156381 3.260998 16 H 3.815243 2.924921 2.887083 2.166692 3.242146 17 O 1.215841 2.277187 2.840823 3.661184 4.693422 18 C 1.518680 2.444459 3.811689 4.684055 6.005197 19 H 2.133720 3.179781 4.455542 5.101588 6.435125 20 H 2.133446 3.137549 4.433527 5.478766 6.728280 21 H 2.199215 2.557749 3.988274 4.808563 6.166072 22 H 2.049642 1.008720 2.103788 2.911577 4.190646 6 7 8 9 10 6 C 0.000000 7 C 1.389743 0.000000 8 C 2.399891 1.388825 0.000000 9 H 3.387989 2.153752 1.082912 0.000000 10 H 2.152157 1.083127 2.146684 2.484500 0.000000 11 H 1.083561 2.149597 3.385020 4.289800 2.484376 12 H 2.143864 3.386727 3.851281 4.934005 4.284838 13 C 3.810205 4.318577 3.814292 4.669536 5.401620 14 H 4.002431 4.809702 4.577071 5.525954 5.872862 15 H 4.455102 4.814717 4.150787 4.881111 5.875149 16 H 4.455130 4.844968 4.201913 4.949422 5.910569 17 O 5.040008 4.478382 3.372260 3.350302 5.174169 18 C 6.543252 5.948253 4.605498 4.400303 6.687247 19 H 7.109761 6.655574 5.377213 5.286219 7.448676 20 H 7.091296 6.318604 4.958990 4.523782 6.920182 21 H 6.763315 6.206571 4.854681 4.677324 6.973441 22 H 4.764717 4.324845 3.086822 3.230796 5.181689 11 12 13 14 15 11 H 0.000000 12 H 2.464599 0.000000 13 C 4.669894 2.714871 0.000000 14 H 4.668035 2.345853 1.090333 0.000000 15 H 5.346461 3.499610 1.092638 1.767382 0.000000 16 H 5.335715 3.453837 1.094258 1.763052 1.759961 17 O 6.029817 5.511874 4.035265 4.952136 3.438814 18 C 7.618363 6.789166 4.613366 5.654958 4.058039 19 H 8.167086 7.107611 4.769432 5.720963 4.013649 20 H 8.151471 7.588104 5.590464 6.643528 5.052223 21 H 7.846471 6.921674 4.633924 5.679971 4.246393 22 H 5.832018 4.992541 3.098710 4.164137 3.188772 16 17 18 19 20 16 H 0.000000 17 O 4.486139 0.000000 18 C 4.498893 2.394866 0.000000 19 H 4.708608 2.686377 1.090647 0.000000 20 H 5.515925 2.719933 1.091059 1.759461 0.000000 21 H 4.264264 3.300103 1.091283 1.778609 1.776126 22 H 2.747760 3.151705 2.539858 3.314896 3.291214 21 22 21 H 0.000000 22 H 2.207585 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1255766 0.7547256 0.6241115 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.1011979847 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.13D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.028478 0.001839 -0.031748 Rot= 0.999996 -0.001636 0.002074 -0.001242 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724877983 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324691 0.001030941 0.001133239 2 7 -0.000377088 -0.000058941 -0.001120357 3 6 -0.000424906 -0.001011791 -0.000285191 4 6 -0.000042745 0.000503251 0.000215566 5 6 0.000075696 0.000080834 -0.000046110 6 6 -0.000115924 -0.000010832 0.000010809 7 6 0.000093385 -0.000065635 0.000105836 8 6 -0.000075546 -0.000073707 -0.000085159 9 1 0.000023181 0.000016635 -0.000042682 10 1 -0.000013811 0.000001393 0.000009117 11 1 0.000013757 -0.000000301 -0.000019173 12 1 0.000008991 -0.000011428 0.000009197 13 6 -0.000006205 0.000086445 -0.000139002 14 1 0.000015820 -0.000019260 0.000037393 15 1 -0.000059449 0.000081488 0.000071634 16 1 0.000045032 -0.000102232 -0.000031120 17 8 0.000179933 -0.000117974 0.000139685 18 6 0.000185106 0.000144263 0.000047057 19 1 0.000007043 -0.000015593 0.000076455 20 1 -0.000022056 -0.000009475 0.000025903 21 1 -0.000090548 -0.000025901 -0.000014686 22 1 0.000255641 -0.000422179 -0.000098412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133239 RMS 0.000300641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001714228 RMS 0.000221425 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 12 out of 41 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 DE= 1.01D-05 DEPred=-1.09D-06 R=-9.24D+00 Trust test=-9.24D+00 RLast= 2.71D-01 DXMaxT set to 6.98D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00014 0.00099 0.00150 0.01708 0.01786 Eigenvalues --- 0.01910 0.02036 0.02193 0.02199 0.02240 Eigenvalues --- 0.02252 0.02378 0.02520 0.04480 0.06274 Eigenvalues --- 0.06683 0.06763 0.07075 0.13431 0.14881 Eigenvalues --- 0.15098 0.15461 0.15764 0.15921 0.16020 Eigenvalues --- 0.16125 0.16158 0.16314 0.16586 0.19162 Eigenvalues --- 0.20677 0.21880 0.22613 0.23766 0.24054 Eigenvalues --- 0.25747 0.27658 0.31753 0.32460 0.33354 Eigenvalues --- 0.34294 0.34596 0.34760 0.34790 0.35158 Eigenvalues --- 0.35472 0.35606 0.35638 0.36006 0.36328 Eigenvalues --- 0.39876 0.42605 0.44492 0.47043 0.47270 Eigenvalues --- 0.47619 0.47897 0.51387 0.916811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.95096379D-05. EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.45553 0.52626 0.01821 0.00000 Iteration 1 RMS(Cart)= 0.02724072 RMS(Int)= 0.00074765 Iteration 2 RMS(Cart)= 0.00109123 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000912 Iteration 1 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000198 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59840 -0.00171 -0.00480 0.00359 -0.00120 2.59720 R2 2.29761 0.00017 0.00121 -0.00113 0.00008 2.29768 R3 2.86989 -0.00011 0.00042 -0.00081 -0.00039 2.86950 R4 2.70784 -0.00038 -0.00089 -0.00032 -0.00121 2.70663 R5 1.90620 -0.00043 -0.00082 0.00032 -0.00050 1.90570 R6 2.64784 -0.00001 0.00036 0.00008 0.00044 2.64827 R7 2.62838 -0.00003 -0.00057 0.00048 -0.00010 2.62829 R8 2.63770 0.00001 -0.00019 0.00012 -0.00007 2.63763 R9 2.84648 0.00007 -0.00004 0.00043 0.00039 2.84687 R10 2.62672 0.00007 0.00022 -0.00019 0.00003 2.62675 R11 2.04915 0.00000 -0.00004 0.00010 0.00006 2.04921 R12 2.62623 -0.00002 -0.00021 0.00018 -0.00003 2.62620 R13 2.04763 -0.00000 0.00003 -0.00006 -0.00003 2.04760 R14 2.62450 0.00008 0.00015 -0.00014 0.00001 2.62451 R15 2.04681 0.00001 -0.00003 0.00004 0.00001 2.04682 R16 2.04641 -0.00003 -0.00026 -0.00005 -0.00031 2.04609 R17 2.06043 0.00001 -0.00008 -0.00002 -0.00009 2.06034 R18 2.06479 -0.00008 -0.00020 -0.00003 -0.00023 2.06456 R19 2.06785 -0.00010 0.00046 -0.00002 0.00044 2.06829 R20 2.06102 -0.00006 0.00006 -0.00001 0.00005 2.06108 R21 2.06180 0.00003 -0.00021 0.00011 -0.00011 2.06170 R22 2.06223 -0.00002 0.00012 -0.00018 -0.00005 2.06217 A1 2.14518 -0.00024 0.00061 -0.00071 -0.00010 2.14508 A2 2.01064 0.00003 0.00012 0.00000 0.00012 2.01077 A3 2.12731 0.00020 -0.00078 0.00069 -0.00010 2.12722 A4 2.16306 -0.00067 -0.00470 -0.00046 -0.00520 2.15786 A5 2.05563 0.00034 -0.00279 -0.00219 -0.00502 2.05061 A6 2.05869 0.00035 -0.00300 -0.00028 -0.00332 2.05537 A7 2.09560 0.00002 0.00049 0.00111 0.00162 2.09722 A8 2.07814 -0.00006 -0.00087 -0.00066 -0.00152 2.07662 A9 2.10944 0.00004 0.00028 -0.00044 -0.00014 2.10930 A10 2.05674 -0.00001 -0.00003 0.00018 0.00015 2.05689 A11 2.11725 -0.00001 -0.00003 0.00037 0.00034 2.11759 A12 2.10916 0.00002 0.00007 -0.00054 -0.00047 2.10869 A13 2.12005 -0.00003 -0.00037 0.00022 -0.00015 2.11990 A14 2.07597 0.00003 0.00035 -0.00018 0.00018 2.07615 A15 2.08711 0.00000 -0.00000 -0.00005 -0.00005 2.08706 A16 2.09345 0.00006 0.00027 -0.00030 -0.00003 2.09342 A17 2.09172 -0.00005 -0.00026 -0.00005 -0.00031 2.09141 A18 2.09801 -0.00001 -0.00002 0.00035 0.00033 2.09834 A19 2.08519 -0.00006 0.00002 0.00020 0.00022 2.08541 A20 2.10284 0.00004 -0.00004 0.00013 0.00009 2.10293 A21 2.09515 0.00002 0.00002 -0.00033 -0.00031 2.09485 A22 2.10137 0.00001 -0.00025 0.00015 -0.00011 2.10126 A23 2.07462 -0.00004 -0.00075 0.00031 -0.00044 2.07419 A24 2.10716 0.00003 0.00100 -0.00046 0.00055 2.10771 A25 1.93265 -0.00005 -0.00009 -0.00017 -0.00026 1.93239 A26 1.93978 -0.00006 0.00033 0.00014 0.00047 1.94025 A27 1.95259 0.00009 0.00075 0.00011 0.00086 1.95345 A28 1.88702 0.00007 0.00040 -0.00014 0.00027 1.88728 A29 1.87824 0.00000 -0.00140 -0.00017 -0.00158 1.87667 A30 1.87060 -0.00005 -0.00005 0.00022 0.00017 1.87077 A31 1.89551 -0.00007 -0.00022 -0.00001 -0.00024 1.89527 A32 1.89472 -0.00005 0.00025 -0.00090 -0.00065 1.89407 A33 1.98673 0.00014 0.00018 0.00073 0.00091 1.98764 A34 1.87628 0.00002 0.00024 -0.00045 -0.00022 1.87607 A35 1.90599 0.00001 -0.00021 0.00082 0.00062 1.90661 A36 1.90154 -0.00005 -0.00022 -0.00026 -0.00048 1.90105 D1 0.03871 -0.00014 0.03319 0.01123 0.04439 0.08310 D2 3.06207 0.00007 -0.03402 -0.01855 -0.05254 3.00953 D3 -3.11300 -0.00015 0.02885 0.00916 0.03798 -3.07502 D4 -0.08964 0.00005 -0.03835 -0.02062 -0.05895 -0.14859 D5 2.18478 0.00004 -0.00742 -0.00295 -0.01038 2.17440 D6 -2.06333 -0.00001 -0.00713 -0.00399 -0.01112 -2.07445 D7 0.05759 -0.00002 -0.00711 -0.00449 -0.01160 0.04598 D8 -0.96681 0.00002 -0.01170 -0.00501 -0.01671 -0.98353 D9 1.06826 -0.00002 -0.01140 -0.00605 -0.01745 1.05081 D10 -3.09401 -0.00003 -0.01139 -0.00655 -0.01794 -3.11195 D11 1.72787 0.00057 0.00000 0.00000 -0.00000 1.72787 D12 -1.41231 0.00042 0.01015 -0.00190 0.00824 -1.40407 D13 -1.29529 0.00037 0.06731 0.02995 0.09728 -1.19801 D14 1.84771 0.00022 0.07745 0.02805 0.10552 1.95324 D15 3.12606 -0.00007 0.00572 -0.00113 0.00458 3.13064 D16 -0.02362 -0.00009 0.00688 0.00004 0.00692 -0.01671 D17 -0.01697 0.00007 -0.00462 0.00080 -0.00381 -0.02079 D18 3.11653 0.00006 -0.00346 0.00197 -0.00148 3.11505 D19 -3.13392 0.00006 -0.00734 0.00077 -0.00657 -3.14049 D20 0.01616 0.00008 -0.00689 0.00020 -0.00668 0.00948 D21 0.00910 -0.00009 0.00288 -0.00115 0.00173 0.01083 D22 -3.12400 -0.00006 0.00333 -0.00172 0.00161 -3.12239 D23 0.01291 -0.00002 0.00325 0.00020 0.00345 0.01636 D24 -3.13920 -0.00002 0.00120 -0.00021 0.00100 -3.13820 D25 -3.12063 -0.00000 0.00210 -0.00097 0.00113 -3.11951 D26 0.01044 -0.00001 0.00005 -0.00138 -0.00132 0.00912 D27 -3.09130 0.00004 0.02297 0.00301 0.02598 -3.06532 D28 -0.99359 0.00005 0.02364 0.00282 0.02646 -0.96713 D29 1.09673 0.00001 0.02431 0.00327 0.02758 1.12431 D30 0.04195 0.00003 0.02417 0.00422 0.02838 0.07034 D31 2.13967 0.00003 0.02484 0.00403 0.02886 2.16853 D32 -2.05320 -0.00000 0.02551 0.00448 0.02998 -2.02321 D33 -0.00085 -0.00002 -0.00013 -0.00085 -0.00098 -0.00183 D34 3.13550 -0.00001 -0.00144 -0.00019 -0.00163 3.13387 D35 -3.13186 -0.00002 0.00193 -0.00044 0.00149 -3.13037 D36 0.00449 -0.00000 0.00062 0.00021 0.00083 0.00532 D37 -0.00747 0.00001 -0.00173 0.00050 -0.00122 -0.00869 D38 3.13319 0.00003 -0.00134 0.00084 -0.00050 3.13269 D39 3.13938 -0.00001 -0.00041 -0.00015 -0.00056 3.13882 D40 -0.00315 0.00001 -0.00003 0.00019 0.00017 -0.00298 D41 0.00338 0.00004 0.00036 0.00048 0.00085 0.00423 D42 3.13633 0.00002 -0.00011 0.00106 0.00096 3.13729 D43 -3.13728 0.00003 -0.00002 0.00014 0.00012 -3.13715 D44 -0.00433 0.00000 -0.00049 0.00072 0.00023 -0.00410 Item Value Threshold Converged? Maximum Force 0.001714 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.113119 0.001800 NO RMS Displacement 0.027503 0.001200 NO Predicted change in Energy=-2.518877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491864 -0.630744 0.475740 2 7 0 0.150928 0.372371 1.160936 3 6 0 1.212636 0.141564 2.094180 4 6 0 2.546650 0.307752 1.698293 5 6 0 3.542215 0.083008 2.650406 6 6 0 3.230904 -0.312338 3.946141 7 6 0 1.903446 -0.489780 4.317238 8 6 0 0.897234 -0.259098 3.388164 9 1 0 -0.143600 -0.394789 3.653857 10 1 0 1.651261 -0.805616 5.322139 11 1 0 4.025377 -0.486446 4.662080 12 1 0 4.580479 0.209562 2.364227 13 6 0 2.901721 0.708488 0.290147 14 1 0 3.983133 0.712727 0.151396 15 1 0 2.468237 0.018498 -0.437591 16 1 0 2.534089 1.709872 0.045217 17 8 0 -0.268160 -1.810321 0.667897 18 6 0 -1.527258 -0.164682 -0.532484 19 1 0 -1.279528 -0.588430 -1.506465 20 1 0 -2.499932 -0.562652 -0.239547 21 1 0 -1.600888 0.920510 -0.620651 22 1 0 -0.009992 1.320544 0.857533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374378 0.000000 3 C 2.474091 1.432284 0.000000 4 C 3.407048 2.456096 1.401405 0.000000 5 C 4.638147 3.715249 2.395778 1.395772 0.000000 6 C 5.099418 4.208615 2.776543 2.430132 1.390015 7 C 4.529292 3.711719 2.412012 2.812231 2.406652 8 C 3.248065 2.432338 1.390829 2.428489 2.767173 9 H 3.205837 2.624869 2.135332 3.399300 3.849731 10 H 5.301995 4.577582 3.392531 3.895327 3.391683 11 H 6.160498 5.292157 3.860054 3.406086 2.145823 12 H 5.477332 4.592966 3.379336 2.142329 1.084393 13 C 3.653000 2.904842 2.535536 1.506499 2.524337 14 H 4.683557 3.977538 3.431660 2.149507 2.614576 15 H 3.165105 2.837329 2.828700 2.156807 3.270064 16 H 3.849705 2.951812 2.898978 2.167662 3.232648 17 O 1.215882 2.276591 2.834942 3.670300 4.694038 18 C 1.518476 2.443851 3.807909 4.668649 5.990968 19 H 2.133388 3.175590 4.439416 5.070823 6.401532 20 H 2.132747 3.140490 4.441324 5.475474 6.728762 21 H 2.199635 2.558001 3.986600 4.791142 6.152457 22 H 2.045847 1.008455 2.100979 2.875595 4.167021 6 7 8 9 10 6 C 0.000000 7 C 1.389728 0.000000 8 C 2.400040 1.388832 0.000000 9 H 3.388141 2.153948 1.082746 0.000000 10 H 2.152200 1.083133 2.146508 2.484647 0.000000 11 H 1.083545 2.149772 3.385237 4.290137 2.484748 12 H 2.143872 3.386715 3.851543 4.934096 4.284874 13 C 3.810084 4.318548 3.814696 4.669662 5.401583 14 H 4.002087 4.808883 4.576449 5.524830 5.871931 15 H 4.461863 4.815157 4.145059 4.871596 5.875467 16 H 4.448831 4.846271 4.210871 4.962046 5.912104 17 O 5.023374 4.447177 3.341301 3.306842 5.133768 18 C 6.536053 5.949388 4.610700 4.415078 6.692563 19 H 7.081747 6.637512 5.366950 5.287415 7.434146 20 H 7.101065 6.337139 4.979274 4.554018 6.944335 21 H 6.761783 6.217074 4.868540 4.703735 6.990904 22 H 4.765419 4.348342 3.118080 3.283238 5.216611 11 12 13 14 15 11 H 0.000000 12 H 2.464284 0.000000 13 C 4.669504 2.714583 0.000000 14 H 4.667556 2.346619 1.090285 0.000000 15 H 5.355960 3.514009 1.092519 1.767419 0.000000 16 H 5.325710 3.437507 1.094493 1.762186 1.760166 17 O 6.011705 5.519670 4.066355 4.970517 3.471967 18 C 7.610439 6.770188 4.588573 5.621561 4.000818 19 H 8.136545 7.068149 4.732088 5.668960 3.944185 20 H 8.161581 7.583414 5.574426 6.618879 5.005962 21 H 7.844847 6.901032 4.598695 5.640968 4.171920 22 H 5.833010 4.957503 3.028963 4.100381 3.084525 16 17 18 19 20 16 H 0.000000 17 O 4.542256 0.000000 18 C 4.510236 2.394654 0.000000 19 H 4.715250 2.691419 1.090675 0.000000 20 H 5.530535 2.713105 1.091002 1.759299 0.000000 21 H 4.261984 3.300600 1.091255 1.779000 1.775751 22 H 2.698849 3.147210 2.537743 3.293082 3.309050 21 22 21 H 0.000000 22 H 2.208167 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1214380 0.7583259 0.6246396 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.3802728193 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.13D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.019326 -0.001757 0.020852 Rot= 0.999998 0.001038 -0.001379 0.000836 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724909409 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574414 -0.000069124 0.000918796 2 7 0.000965581 0.000690463 -0.001093666 3 6 -0.000352129 -0.001552238 -0.000072184 4 6 -0.000069703 0.000955746 0.000337596 5 6 0.000017289 0.000009721 -0.000024196 6 6 -0.000016843 -0.000001244 0.000005977 7 6 -0.000000235 -0.000009441 0.000020478 8 6 0.000013913 0.000008162 -0.000035886 9 1 -0.000006840 0.000008050 -0.000012670 10 1 0.000002921 -0.000000953 0.000002095 11 1 -0.000002441 -0.000001890 0.000006831 12 1 -0.000009458 -0.000001883 -0.000000282 13 6 -0.000059229 0.000007054 -0.000022305 14 1 0.000003324 -0.000011263 -0.000000599 15 1 0.000009061 0.000014895 -0.000007859 16 1 0.000010812 -0.000012501 -0.000008646 17 8 0.000020101 0.000009444 -0.000010519 18 6 0.000053277 0.000042848 0.000003733 19 1 -0.000014572 -0.000003323 0.000004118 20 1 -0.000016525 -0.000003144 -0.000000501 21 1 -0.000016695 -0.000012158 0.000002464 22 1 0.000042804 -0.000067221 -0.000012776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552238 RMS 0.000334313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015021 RMS 0.000153496 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 12 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -3.14D-05 DEPred=-2.52D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 1.1746D+00 5.7349D-01 Trust test= 1.25D+00 RLast= 1.91D-01 DXMaxT set to 6.98D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00014 0.00089 0.00151 0.01707 0.01749 Eigenvalues --- 0.01910 0.02005 0.02187 0.02199 0.02240 Eigenvalues --- 0.02250 0.02374 0.02513 0.04477 0.06272 Eigenvalues --- 0.06666 0.06767 0.07071 0.13417 0.14711 Eigenvalues --- 0.15062 0.15460 0.15764 0.15921 0.16018 Eigenvalues --- 0.16117 0.16159 0.16314 0.16582 0.19014 Eigenvalues --- 0.20639 0.21800 0.22495 0.23765 0.24050 Eigenvalues --- 0.25746 0.27697 0.31425 0.32452 0.33329 Eigenvalues --- 0.34290 0.34587 0.34755 0.34781 0.35150 Eigenvalues --- 0.35462 0.35603 0.35638 0.35980 0.36327 Eigenvalues --- 0.38268 0.42359 0.44121 0.46968 0.47253 Eigenvalues --- 0.47609 0.47873 0.51248 0.914911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.58253953D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83831 0.00841 0.25787 -0.25757 0.15298 Iteration 1 RMS(Cart)= 0.00087439 RMS(Int)= 0.00030951 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00030951 Iteration 1 RMS(Cart)= 0.00001294 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000618 Iteration 4 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000665 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000693 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59720 -0.00017 -0.00033 0.00065 0.00032 2.59752 R2 2.29768 -0.00001 0.00014 -0.00024 -0.00009 2.29759 R3 2.86950 -0.00000 0.00009 -0.00012 -0.00003 2.86947 R4 2.70663 -0.00012 -0.00012 0.00008 -0.00004 2.70659 R5 1.90570 -0.00007 -0.00003 0.00004 0.00001 1.90571 R6 2.64827 -0.00008 0.00017 -0.00029 -0.00013 2.64814 R7 2.62829 -0.00004 0.00000 -0.00006 -0.00005 2.62823 R8 2.63763 -0.00000 -0.00006 0.00004 -0.00002 2.63761 R9 2.84687 0.00003 0.00004 0.00002 0.00005 2.84692 R10 2.62675 0.00003 0.00003 0.00000 0.00004 2.62678 R11 2.04921 -0.00001 0.00000 -0.00002 -0.00002 2.04919 R12 2.62620 0.00000 -0.00005 0.00004 -0.00000 2.62620 R13 2.04760 0.00000 0.00000 0.00000 0.00000 2.04761 R14 2.62451 0.00001 0.00002 -0.00001 0.00001 2.62452 R15 2.04682 0.00000 -0.00001 0.00001 0.00000 2.04683 R16 2.04609 0.00000 0.00001 0.00002 0.00002 2.04612 R17 2.06034 0.00000 0.00001 0.00001 0.00001 2.06035 R18 2.06456 -0.00001 -0.00005 0.00005 0.00000 2.06457 R19 2.06829 -0.00001 -0.00000 -0.00003 -0.00003 2.06826 R20 2.06108 -0.00001 0.00001 -0.00003 -0.00002 2.06106 R21 2.06170 0.00002 -0.00001 0.00008 0.00006 2.06176 R22 2.06217 -0.00001 0.00003 -0.00006 -0.00004 2.06214 A1 2.14508 0.00001 0.00025 -0.00021 0.00005 2.14513 A2 2.01077 -0.00004 -0.00003 -0.00009 -0.00011 2.01065 A3 2.12722 0.00003 -0.00024 0.00030 0.00006 2.12728 A4 2.15786 -0.00015 -0.00174 -0.00028 -0.00024 2.15762 A5 2.05061 0.00018 -0.00184 0.00028 0.00025 2.05086 A6 2.05537 0.00006 -0.00153 0.00003 0.00030 2.05567 A7 2.09722 -0.00003 -0.00006 -0.00001 -0.00005 2.09717 A8 2.07662 -0.00000 0.00002 0.00000 0.00004 2.07666 A9 2.10930 0.00003 -0.00001 0.00001 0.00002 2.10932 A10 2.05689 0.00000 -0.00004 0.00006 0.00002 2.05691 A11 2.11759 -0.00005 0.00001 -0.00013 -0.00011 2.11748 A12 2.10869 0.00004 0.00002 0.00006 0.00009 2.10877 A13 2.11990 -0.00002 0.00001 -0.00003 -0.00001 2.11989 A14 2.07615 0.00001 -0.00001 0.00001 -0.00000 2.07615 A15 2.08706 0.00001 -0.00000 0.00002 0.00002 2.08708 A16 2.09342 0.00000 0.00004 -0.00005 -0.00001 2.09341 A17 2.09141 0.00001 -0.00002 0.00006 0.00005 2.09145 A18 2.09834 -0.00001 -0.00002 -0.00001 -0.00003 2.09830 A19 2.08541 -0.00002 -0.00001 -0.00002 -0.00003 2.08538 A20 2.10293 0.00001 0.00001 -0.00001 -0.00000 2.10292 A21 2.09485 0.00001 -0.00000 0.00003 0.00003 2.09488 A22 2.10126 0.00000 0.00000 0.00002 0.00002 2.10128 A23 2.07419 -0.00002 0.00000 -0.00001 -0.00000 2.07419 A24 2.10771 0.00002 -0.00000 -0.00002 -0.00002 2.10769 A25 1.93239 -0.00001 0.00007 -0.00015 -0.00008 1.93231 A26 1.94025 0.00002 -0.00004 0.00016 0.00012 1.94037 A27 1.95345 0.00002 -0.00005 0.00007 0.00003 1.95347 A28 1.88728 -0.00001 0.00014 -0.00028 -0.00014 1.88714 A29 1.87667 -0.00000 -0.00004 0.00008 0.00004 1.87671 A30 1.87077 -0.00002 -0.00009 0.00011 0.00002 1.87079 A31 1.89527 0.00001 -0.00004 0.00020 0.00016 1.89543 A32 1.89407 -0.00000 0.00007 -0.00010 -0.00004 1.89404 A33 1.98764 0.00002 -0.00004 0.00001 -0.00003 1.98761 A34 1.87607 -0.00001 0.00002 -0.00012 -0.00010 1.87597 A35 1.90661 -0.00000 -0.00006 0.00019 0.00013 1.90673 A36 1.90105 -0.00001 0.00006 -0.00018 -0.00013 1.90093 D1 0.08310 -0.00029 -0.00114 -0.00038 -0.00144 0.08166 D2 3.00953 0.00025 0.00066 -0.00026 0.00032 3.00985 D3 -3.07502 -0.00028 -0.00115 -0.00032 -0.00139 -3.07641 D4 -0.14859 0.00025 0.00065 -0.00020 0.00037 -0.14822 D5 2.17440 0.00000 0.00159 0.00017 0.00176 2.17617 D6 -2.07445 -0.00000 0.00163 0.00008 0.00171 -2.07274 D7 0.04598 -0.00001 0.00172 -0.00022 0.00150 0.04749 D8 -0.98353 0.00001 0.00159 0.00023 0.00181 -0.98171 D9 1.05081 0.00000 0.00163 0.00013 0.00176 1.05257 D10 -3.11195 -0.00001 0.00172 -0.00017 0.00156 -3.11039 D11 1.72787 0.00102 0.00000 0.00000 0.00000 1.72787 D12 -1.40407 0.00067 -0.00072 0.00019 -0.00056 -1.40462 D13 -1.19801 0.00047 -0.00172 -0.00014 -0.00176 -1.19977 D14 1.95324 0.00013 -0.00244 0.00005 -0.00232 1.95092 D15 3.13064 -0.00019 -0.00028 0.00012 -0.00019 3.13046 D16 -0.01671 -0.00020 -0.00028 0.00001 -0.00029 -0.01700 D17 -0.02079 0.00016 0.00045 -0.00008 0.00038 -0.02040 D18 3.11505 0.00014 0.00045 -0.00019 0.00028 3.11532 D19 -3.14049 0.00018 0.00033 -0.00006 0.00027 -3.14022 D20 0.00948 0.00020 0.00041 -0.00016 0.00025 0.00973 D21 0.01083 -0.00017 -0.00041 0.00013 -0.00029 0.01054 D22 -3.12239 -0.00014 -0.00034 0.00004 -0.00031 -3.12270 D23 0.01636 -0.00006 -0.00021 -0.00002 -0.00024 0.01612 D24 -3.13820 -0.00004 -0.00005 -0.00005 -0.00011 -3.13831 D25 -3.11951 -0.00005 -0.00022 0.00009 -0.00014 -3.11964 D26 0.00912 -0.00002 -0.00006 0.00006 -0.00000 0.00912 D27 -3.06532 0.00001 -0.00077 0.00026 -0.00052 -3.06584 D28 -0.96713 0.00001 -0.00057 -0.00009 -0.00066 -0.96779 D29 1.12431 0.00002 -0.00074 0.00020 -0.00054 1.12377 D30 0.07034 -0.00000 -0.00077 0.00014 -0.00062 0.06972 D31 2.16853 -0.00001 -0.00056 -0.00021 -0.00077 2.16776 D32 -2.02321 -0.00000 -0.00073 0.00009 -0.00064 -2.02386 D33 -0.00183 -0.00003 -0.00006 0.00007 0.00001 -0.00182 D34 3.13387 0.00001 0.00009 -0.00000 0.00009 3.13396 D35 -3.13037 -0.00005 -0.00022 0.00010 -0.00013 -3.13050 D36 0.00532 -0.00001 -0.00007 0.00003 -0.00004 0.00528 D37 -0.00869 0.00003 0.00010 -0.00001 0.00009 -0.00860 D38 3.13269 0.00005 0.00018 -0.00011 0.00008 3.13277 D39 3.13882 -0.00001 -0.00005 0.00006 0.00001 3.13883 D40 -0.00298 0.00001 0.00003 -0.00004 -0.00001 -0.00299 D41 0.00423 0.00007 0.00013 -0.00008 0.00005 0.00428 D42 3.13729 0.00004 0.00005 0.00001 0.00006 3.13735 D43 -3.13715 0.00005 0.00005 0.00001 0.00006 -3.13709 D44 -0.00410 0.00002 -0.00002 0.00010 0.00008 -0.00402 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003825 0.001800 NO RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-1.080615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491179 -0.630819 0.474925 2 7 0 0.151378 0.372442 1.160468 3 6 0 1.212849 0.141361 2.093881 4 6 0 2.546870 0.307622 1.698294 5 6 0 3.542268 0.082843 2.650558 6 6 0 3.230706 -0.312354 3.946299 7 6 0 1.903167 -0.489598 4.317193 8 6 0 0.897167 -0.258974 3.387868 9 1 0 -0.143744 -0.394459 3.653410 10 1 0 1.650777 -0.805245 5.322104 11 1 0 4.025013 -0.486430 4.662434 12 1 0 4.580574 0.209364 2.364547 13 6 0 2.902059 0.708370 0.290150 14 1 0 3.983519 0.713189 0.151740 15 1 0 2.469326 0.018010 -0.437688 16 1 0 2.533906 1.709482 0.044959 17 8 0 -0.266354 -1.810318 0.665934 18 6 0 -1.527691 -0.164705 -0.532102 19 1 0 -1.281552 -0.588833 -1.506309 20 1 0 -2.500149 -0.562239 -0.237734 21 1 0 -1.601143 0.920473 -0.620366 22 1 0 -0.010675 1.320818 0.858288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374547 0.000000 3 C 2.474064 1.432264 0.000000 4 C 3.406911 2.455981 1.401337 0.000000 5 C 4.638037 3.715155 2.395727 1.395762 0.000000 6 C 5.099440 4.208570 2.776519 2.430130 1.390034 7 C 4.529444 3.711710 2.412004 2.812214 2.406661 8 C 3.248232 2.432324 1.390800 2.428418 2.767133 9 H 3.206142 2.624880 2.135316 3.399235 3.849704 10 H 5.302220 4.577593 3.392531 3.895312 3.391695 11 H 6.160525 5.292115 3.860033 3.406105 2.145870 12 H 5.477158 4.592840 3.379269 2.142312 1.084384 13 C 3.652619 2.904573 2.535424 1.506528 2.524416 14 H 4.683345 3.977303 3.431547 2.149482 2.614599 15 H 3.165190 2.837712 2.828921 2.156921 3.269965 16 H 3.848768 2.951013 2.898668 2.167693 3.232939 17 O 1.215833 2.276731 2.834806 3.669559 4.693441 18 C 1.518460 2.443889 3.807889 4.669026 5.991251 19 H 2.133481 3.176324 4.440336 5.072467 6.403119 20 H 2.132732 3.139935 4.440477 5.475150 6.728237 21 H 2.199588 2.557936 3.986565 4.791428 6.152662 22 H 2.046152 1.008460 2.101147 2.876320 4.167520 6 7 8 9 10 6 C 0.000000 7 C 1.389726 0.000000 8 C 2.400021 1.388837 0.000000 9 H 3.388133 2.153951 1.082758 0.000000 10 H 2.152198 1.083134 2.146533 2.484671 0.000000 11 H 1.083547 2.149752 3.385214 4.290120 2.484714 12 H 2.143892 3.386722 3.851495 4.934061 4.284890 13 C 3.810159 4.318563 3.814604 4.669546 5.401601 14 H 4.002142 4.808904 4.576374 5.524751 5.871966 15 H 4.461859 4.815298 4.145273 4.871894 5.875625 16 H 4.449022 4.846212 4.210555 4.961582 5.912023 17 O 5.023357 4.447787 3.342061 3.308278 5.134732 18 C 6.536071 5.949118 4.610313 4.414364 6.692135 19 H 7.082927 6.638182 5.367364 5.287257 7.434555 20 H 7.100090 6.335758 4.977822 4.552119 6.942696 21 H 6.761735 6.216750 4.868120 4.703001 6.990424 22 H 4.765461 4.347922 3.117483 3.282162 5.215958 11 12 13 14 15 11 H 0.000000 12 H 2.464359 0.000000 13 C 4.669629 2.714690 0.000000 14 H 4.667673 2.346663 1.090292 0.000000 15 H 5.355919 3.513760 1.092521 1.767337 0.000000 16 H 5.326021 3.437977 1.094477 1.762208 1.760170 17 O 6.011699 5.518796 4.064952 4.969296 3.470549 18 C 7.610469 6.770628 4.589231 5.622434 4.002304 19 H 8.137783 7.070019 4.734194 5.671451 3.947061 20 H 8.160584 7.583131 5.574671 6.619392 5.007230 21 H 7.844806 6.901377 4.599223 5.641592 4.173312 22 H 5.833048 4.958197 3.030164 4.101464 3.086627 16 17 18 19 20 16 H 0.000000 17 O 4.540491 0.000000 18 C 4.510227 2.394641 0.000000 19 H 4.716609 2.690966 1.090664 0.000000 20 H 5.530131 2.713699 1.091037 1.759253 0.000000 21 H 4.261904 3.300523 1.091237 1.779055 1.775684 22 H 2.699529 3.147441 2.537972 3.294421 3.308270 21 22 21 H 0.000000 22 H 2.208230 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1215601 0.7582760 0.6246851 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.3818407464 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.13D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000740 0.000080 -0.000692 Rot= 1.000000 -0.000056 0.000054 -0.000053 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724909321 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528084 0.000097875 0.000923159 2 7 0.000877257 0.000534454 -0.001130081 3 6 -0.000368555 -0.001475339 -0.000066306 4 6 -0.000042967 0.000937293 0.000291099 5 6 0.000022285 0.000011788 -0.000009660 6 6 -0.000015908 0.000003057 -0.000003469 7 6 0.000001164 -0.000012466 0.000014409 8 6 -0.000002694 -0.000012496 -0.000009080 9 1 -0.000001794 0.000006171 -0.000014139 10 1 0.000001252 0.000000808 0.000001390 11 1 -0.000000023 -0.000001465 0.000001454 12 1 -0.000003190 -0.000002060 0.000000284 13 6 -0.000021499 -0.000005147 -0.000013254 14 1 0.000003941 -0.000002832 -0.000000361 15 1 -0.000004755 0.000013980 0.000005233 16 1 0.000009044 -0.000010155 -0.000006972 17 8 0.000030818 -0.000028113 0.000016746 18 6 0.000020517 0.000024812 0.000008047 19 1 -0.000002640 0.000000831 0.000005559 20 1 -0.000005562 0.000000905 0.000000464 21 1 -0.000012882 -0.000001930 -0.000005393 22 1 0.000044274 -0.000079968 -0.000009130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475339 RMS 0.000320270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000999861 RMS 0.000152199 Search for a local minimum. Step number 7 out of a maximum of 112 on scan point 12 out of 41 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 DE= 8.84D-08 DEPred=-1.08D-07 R=-8.18D-01 Trust test=-8.18D-01 RLast= 5.82D-03 DXMaxT set to 3.49D-01 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00014 0.00092 0.00151 0.01573 0.01708 Eigenvalues --- 0.01912 0.02019 0.02185 0.02199 0.02239 Eigenvalues --- 0.02250 0.02392 0.02509 0.04461 0.06272 Eigenvalues --- 0.06644 0.06751 0.07068 0.13240 0.14373 Eigenvalues --- 0.14777 0.15474 0.15752 0.15873 0.16017 Eigenvalues --- 0.16115 0.16151 0.16305 0.16587 0.17098 Eigenvalues --- 0.20643 0.21816 0.21995 0.23406 0.24072 Eigenvalues --- 0.25737 0.27590 0.32052 0.32655 0.33407 Eigenvalues --- 0.34286 0.34548 0.34741 0.34779 0.35137 Eigenvalues --- 0.35452 0.35604 0.35640 0.35942 0.36315 Eigenvalues --- 0.39321 0.42053 0.44884 0.46749 0.47441 Eigenvalues --- 0.47639 0.48301 0.49865 0.906171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.79106377D-06. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.64933 -0.47373 -0.19653 0.02872 -0.00779 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00573522 RMS(Int)= 0.00006740 Iteration 2 RMS(Cart)= 0.00004704 RMS(Int)= 0.00005893 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005893 Iteration 1 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59752 -0.00031 -0.00016 -0.00005 -0.00021 2.59731 R2 2.29759 0.00004 -0.00001 0.00000 -0.00000 2.29759 R3 2.86947 0.00000 -0.00007 0.00008 0.00001 2.86948 R4 2.70659 -0.00010 -0.00030 -0.00003 -0.00034 2.70625 R5 1.90571 -0.00008 -0.00011 -0.00001 -0.00012 1.90559 R6 2.64814 -0.00002 0.00002 0.00000 0.00003 2.64817 R7 2.62823 -0.00002 -0.00008 0.00002 -0.00006 2.62817 R8 2.63761 0.00000 -0.00004 0.00001 -0.00003 2.63758 R9 2.84692 0.00001 0.00010 -0.00003 0.00008 2.84700 R10 2.62678 0.00002 0.00004 -0.00001 0.00003 2.62681 R11 2.04919 -0.00000 -0.00000 -0.00001 -0.00001 2.04918 R12 2.62620 0.00001 -0.00002 0.00003 0.00001 2.62622 R13 2.04761 0.00000 -0.00000 0.00000 0.00000 2.04761 R14 2.62452 0.00001 0.00001 -0.00003 -0.00001 2.62451 R15 2.04683 0.00000 0.00000 -0.00000 -0.00000 2.04682 R16 2.04612 -0.00000 -0.00005 0.00001 -0.00005 2.04607 R17 2.06035 0.00000 -0.00001 0.00001 -0.00000 2.06035 R18 2.06457 -0.00001 -0.00004 0.00000 -0.00004 2.06452 R19 2.06826 -0.00001 0.00009 0.00002 0.00012 2.06838 R20 2.06106 -0.00001 0.00000 0.00001 0.00001 2.06107 R21 2.06176 0.00000 0.00001 -0.00001 0.00000 2.06176 R22 2.06214 -0.00000 -0.00003 0.00002 -0.00001 2.06213 A1 2.14513 -0.00002 0.00006 0.00001 0.00007 2.14520 A2 2.01065 -0.00001 -0.00006 -0.00003 -0.00010 2.01056 A3 2.12728 0.00004 -0.00002 0.00002 0.00001 2.12729 A4 2.15762 -0.00011 -0.00127 0.00001 -0.00160 2.15602 A5 2.05086 0.00016 -0.00095 0.00003 -0.00126 2.04960 A6 2.05567 0.00004 -0.00057 -0.00004 -0.00096 2.05471 A7 2.09717 -0.00001 0.00030 0.00001 0.00031 2.09747 A8 2.07666 -0.00001 -0.00030 -0.00002 -0.00032 2.07634 A9 2.10932 0.00002 -0.00001 0.00001 0.00000 2.10932 A10 2.05691 0.00000 0.00004 0.00001 0.00006 2.05697 A11 2.11748 -0.00002 -0.00001 -0.00003 -0.00004 2.11744 A12 2.10877 0.00002 -0.00003 0.00002 -0.00001 2.10876 A13 2.11989 -0.00001 -0.00005 -0.00003 -0.00008 2.11981 A14 2.07615 0.00001 0.00004 0.00000 0.00004 2.07619 A15 2.08708 0.00001 -0.00000 0.00003 0.00003 2.08711 A16 2.09341 0.00001 -0.00001 0.00002 0.00001 2.09343 A17 2.09145 -0.00000 -0.00004 0.00002 -0.00002 2.09143 A18 2.09830 -0.00001 0.00005 -0.00004 0.00001 2.09831 A19 2.08538 -0.00001 0.00003 0.00001 0.00003 2.08542 A20 2.10292 0.00000 0.00001 -0.00003 -0.00002 2.10291 A21 2.09488 0.00001 -0.00004 0.00003 -0.00002 2.09486 A22 2.10128 -0.00000 -0.00002 -0.00002 -0.00004 2.10124 A23 2.07419 -0.00001 -0.00011 -0.00004 -0.00015 2.07404 A24 2.10769 0.00002 0.00013 0.00006 0.00019 2.10788 A25 1.93231 -0.00000 -0.00010 0.00007 -0.00003 1.93228 A26 1.94037 0.00000 0.00019 0.00003 0.00022 1.94059 A27 1.95347 0.00001 0.00020 -0.00003 0.00018 1.95365 A28 1.88714 0.00000 -0.00002 -0.00003 -0.00005 1.88710 A29 1.87671 -0.00000 -0.00034 -0.00005 -0.00039 1.87632 A30 1.87079 -0.00001 0.00005 0.00000 0.00005 1.87084 A31 1.89543 -0.00000 0.00005 0.00004 0.00009 1.89551 A32 1.89404 -0.00000 -0.00013 0.00005 -0.00007 1.89396 A33 1.98761 0.00002 0.00015 -0.00003 0.00012 1.98773 A34 1.87597 -0.00000 -0.00010 0.00001 -0.00009 1.87588 A35 1.90673 -0.00000 0.00019 -0.00007 0.00012 1.90685 A36 1.90093 -0.00001 -0.00018 -0.00000 -0.00018 1.90075 D1 0.08166 -0.00027 0.00901 -0.00005 0.00893 0.09059 D2 3.00985 0.00025 -0.01131 -0.00007 -0.01135 2.99850 D3 -3.07641 -0.00027 0.00762 -0.00001 0.00759 -3.06882 D4 -0.14822 0.00025 -0.01269 -0.00002 -0.01270 -0.16091 D5 2.17617 0.00000 -0.00100 -0.00007 -0.00107 2.17510 D6 -2.07274 -0.00000 -0.00115 -0.00001 -0.00117 -2.07391 D7 0.04749 -0.00000 -0.00138 0.00001 -0.00137 0.04612 D8 -0.98171 0.00000 -0.00237 -0.00003 -0.00240 -0.98411 D9 1.05257 -0.00000 -0.00253 0.00003 -0.00249 1.05007 D10 -3.11039 -0.00000 -0.00275 0.00005 -0.00269 -3.11309 D11 1.72787 0.00100 0.00000 0.00000 0.00000 1.72788 D12 -1.40462 0.00067 0.00159 -0.00002 0.00158 -1.40304 D13 -1.19977 0.00046 0.02038 0.00001 0.02038 -1.17939 D14 1.95092 0.00013 0.02197 -0.00001 0.02195 1.97287 D15 3.13046 -0.00018 0.00097 -0.00006 0.00090 3.13136 D16 -0.01700 -0.00020 0.00140 -0.00016 0.00124 -0.01576 D17 -0.02040 0.00015 -0.00065 -0.00005 -0.00070 -0.02110 D18 3.11532 0.00014 -0.00022 -0.00014 -0.00036 3.11496 D19 -3.14022 0.00017 -0.00136 0.00005 -0.00131 -3.14153 D20 0.00973 0.00020 -0.00138 0.00004 -0.00134 0.00840 D21 0.01054 -0.00016 0.00024 0.00003 0.00027 0.01081 D22 -3.12270 -0.00014 0.00022 0.00002 0.00024 -3.12245 D23 0.01612 -0.00006 0.00063 0.00001 0.00064 0.01676 D24 -3.13831 -0.00004 0.00017 -0.00001 0.00017 -3.13814 D25 -3.11964 -0.00004 0.00020 0.00011 0.00031 -3.11933 D26 0.00912 -0.00002 -0.00026 0.00009 -0.00017 0.00895 D27 -3.06584 0.00001 0.00553 0.00003 0.00556 -3.06028 D28 -0.96779 0.00001 0.00557 0.00006 0.00563 -0.96217 D29 1.12377 0.00001 0.00589 0.00007 0.00596 1.12973 D30 0.06972 -0.00000 0.00598 -0.00007 0.00591 0.07563 D31 2.16776 -0.00000 0.00601 -0.00004 0.00597 2.17373 D32 -2.02386 -0.00000 0.00634 -0.00003 0.00631 -2.01755 D33 -0.00182 -0.00003 -0.00019 0.00004 -0.00015 -0.00197 D34 3.13396 0.00001 -0.00031 -0.00001 -0.00032 3.13364 D35 -3.13050 -0.00005 0.00027 0.00005 0.00033 -3.13017 D36 0.00528 -0.00001 0.00015 0.00000 0.00016 0.00544 D37 -0.00860 0.00003 -0.00025 -0.00005 -0.00030 -0.00890 D38 3.13277 0.00005 -0.00009 -0.00005 -0.00014 3.13263 D39 3.13883 -0.00001 -0.00013 -0.00000 -0.00013 3.13870 D40 -0.00299 0.00001 0.00002 0.00000 0.00003 -0.00296 D41 0.00428 0.00007 0.00022 0.00002 0.00024 0.00452 D42 3.13735 0.00004 0.00023 0.00003 0.00026 3.13761 D43 -3.13709 0.00004 0.00007 0.00001 0.00008 -3.13701 D44 -0.00402 0.00002 0.00008 0.00002 0.00010 -0.00391 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.023234 0.001800 NO RMS Displacement 0.005748 0.001200 NO Predicted change in Energy=-8.725411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493340 -0.630601 0.479962 2 7 0 0.148808 0.374019 1.163675 3 6 0 1.211348 0.142888 2.095584 4 6 0 2.545005 0.309023 1.698666 5 6 0 3.541421 0.083015 2.649555 6 6 0 3.231152 -0.313999 3.945065 7 6 0 1.903977 -0.491668 4.317089 8 6 0 0.896986 -0.259317 3.389280 9 1 0 -0.143693 -0.394809 3.655621 10 1 0 1.652630 -0.808843 5.321778 11 1 0 4.026200 -0.489299 4.660079 12 1 0 4.579442 0.209573 2.362542 13 6 0 2.898708 0.711371 0.290561 14 1 0 3.979807 0.710425 0.149294 15 1 0 2.460190 0.025511 -0.438035 16 1 0 2.535974 1.715371 0.048848 17 8 0 -0.273498 -1.809840 0.678229 18 6 0 -1.524188 -0.166247 -0.533677 19 1 0 -1.274397 -0.594493 -1.505156 20 1 0 -2.498757 -0.560865 -0.242377 21 1 0 -1.595367 0.918719 -0.626250 22 1 0 -0.001319 1.320064 0.848522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374438 0.000000 3 C 2.472748 1.432085 0.000000 4 C 3.405830 2.456054 1.401352 0.000000 5 C 4.636343 3.715150 2.395769 1.395748 0.000000 6 C 5.096962 4.208366 2.776497 2.430075 1.390048 7 C 4.526585 3.711341 2.411945 2.812145 2.406689 8 C 3.245765 2.431913 1.390770 2.428405 2.767204 9 H 3.203539 2.624205 2.135174 3.399140 3.849746 10 H 5.299069 4.577167 3.392469 3.895240 3.391713 11 H 6.157888 5.291911 3.860011 3.406057 2.145871 12 H 5.475685 4.592912 3.379315 2.142325 1.084381 13 C 3.652774 2.904838 2.535442 1.506569 2.524434 14 H 4.681532 3.977271 3.431401 2.149496 2.614791 15 H 3.161731 2.833623 2.827121 2.157096 3.271938 16 H 3.855669 2.956454 2.901114 2.167901 3.230973 17 O 1.215831 2.276674 2.833163 3.670808 4.692827 18 C 1.518464 2.443728 3.806801 4.665572 5.987945 19 H 2.133553 3.175876 4.437115 5.066424 6.396307 20 H 2.132682 3.140158 4.441420 5.473928 6.727674 21 H 2.199673 2.557866 3.985969 4.787447 6.149463 22 H 2.045242 1.008394 2.100349 2.868573 4.162332 6 7 8 9 10 6 C 0.000000 7 C 1.389734 0.000000 8 C 2.400045 1.388829 0.000000 9 H 3.388198 2.154036 1.082732 0.000000 10 H 2.152194 1.083132 2.146514 2.484809 0.000000 11 H 1.083548 2.149762 3.385233 4.290206 2.484711 12 H 2.143920 3.386754 3.851562 4.934099 4.284913 13 C 3.810158 4.318532 3.814602 4.669419 5.401565 14 H 4.002226 4.808805 4.576209 5.524412 5.871841 15 H 4.463319 4.815397 4.144041 4.869795 5.875691 16 H 4.447710 4.846474 4.212381 4.964099 5.912337 17 O 5.019196 4.440752 3.335259 3.299095 5.125866 18 C 6.534081 5.948793 4.610893 4.416812 6.692641 19 H 7.076974 6.634092 5.364956 5.286964 7.431047 20 H 7.101230 6.338579 4.981057 4.557224 6.946605 21 H 6.761051 6.218617 4.870737 4.708199 6.993782 22 H 4.765250 4.352410 3.123595 3.292547 5.222815 11 12 13 14 15 11 H 0.000000 12 H 2.464381 0.000000 13 C 4.669640 2.714733 0.000000 14 H 4.667834 2.347101 1.090290 0.000000 15 H 5.358002 3.516866 1.092499 1.767286 0.000000 16 H 5.323982 3.434584 1.094539 1.762004 1.760235 17 O 6.007192 5.519599 4.070588 4.972133 3.476724 18 C 7.608302 6.766360 4.583840 5.615065 3.990136 19 H 8.131268 7.062085 4.727017 5.660979 3.933229 20 H 8.161756 7.581562 5.570927 6.613726 4.997326 21 H 7.844094 6.896669 4.591323 5.632710 4.157017 22 H 5.832895 4.950638 3.015292 4.087780 3.064331 16 17 18 19 20 16 H 0.000000 17 O 4.551523 0.000000 18 C 4.512730 2.394648 0.000000 19 H 4.719039 2.691847 1.090671 0.000000 20 H 5.533044 2.712790 1.091038 1.759204 0.000000 21 H 4.261266 3.300612 1.091232 1.779131 1.775568 22 H 2.689535 3.146328 2.537464 3.290298 3.311367 21 22 21 H 0.000000 22 H 2.208398 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1206495 0.7591688 0.6248901 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.4597566572 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.13D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.003834 -0.000132 0.004225 Rot= 1.000000 0.000194 -0.000274 0.000160 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724909939 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000774649 -0.000128788 0.000813397 2 7 0.001173713 0.000647317 -0.001117896 3 6 -0.000336443 -0.001554754 0.000007937 4 6 -0.000041133 0.001013154 0.000293507 5 6 0.000000263 -0.000003061 0.000006290 6 6 0.000006535 0.000001323 -0.000003939 7 6 -0.000008560 0.000004091 -0.000004795 8 6 0.000004507 0.000000646 0.000011177 9 1 -0.000000705 0.000000547 -0.000000029 10 1 0.000001142 0.000001253 0.000000887 11 1 -0.000001133 -0.000000119 0.000001095 12 1 -0.000000532 -0.000000210 -0.000001022 13 6 -0.000003735 -0.000002381 0.000002394 14 1 0.000000419 -0.000000795 -0.000002625 15 1 0.000003635 -0.000003234 -0.000002444 16 1 0.000000128 0.000000828 0.000000133 17 8 -0.000002829 0.000011011 -0.000006430 18 6 -0.000008082 -0.000001497 -0.000000863 19 1 0.000000601 -0.000000119 -0.000001172 20 1 0.000001290 0.000000092 -0.000000573 21 1 0.000003488 0.000000834 -0.000000313 22 1 -0.000017922 0.000013862 0.000005284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554754 RMS 0.000347516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001094375 RMS 0.000161298 Search for a local minimum. Step number 8 out of a maximum of 112 on scan point 12 out of 41 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 DE= -6.18D-07 DEPred=-8.73D-07 R= 7.09D-01 Trust test= 7.09D-01 RLast= 3.97D-02 DXMaxT set to 3.49D-01 ITU= 0 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00014 0.00120 0.00164 0.01581 0.01711 Eigenvalues --- 0.01914 0.02014 0.02187 0.02199 0.02239 Eigenvalues --- 0.02250 0.02380 0.02512 0.04462 0.06270 Eigenvalues --- 0.06619 0.06747 0.07067 0.13167 0.14240 Eigenvalues --- 0.14713 0.15502 0.15736 0.15855 0.16021 Eigenvalues --- 0.16124 0.16142 0.16298 0.16560 0.16890 Eigenvalues --- 0.20690 0.21829 0.22076 0.23522 0.24036 Eigenvalues --- 0.25879 0.27559 0.31593 0.32501 0.33343 Eigenvalues --- 0.34285 0.34541 0.34730 0.34778 0.35151 Eigenvalues --- 0.35439 0.35604 0.35638 0.35936 0.36312 Eigenvalues --- 0.38909 0.41851 0.44302 0.46485 0.47220 Eigenvalues --- 0.47572 0.47753 0.48761 0.908631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.59534879D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.04845 1.62519 -0.45883 -0.21481 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006993 RMS(Int)= 0.00005744 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005744 Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59731 0.00005 0.00015 -0.00017 -0.00002 2.59729 R2 2.29759 -0.00001 -0.00004 0.00004 0.00000 2.29759 R3 2.86948 0.00000 -0.00011 0.00011 0.00000 2.86948 R4 2.70625 0.00001 0.00003 -0.00004 -0.00001 2.70624 R5 1.90559 0.00001 0.00002 -0.00002 -0.00000 1.90559 R6 2.64817 -0.00000 -0.00002 0.00002 0.00000 2.64817 R7 2.62817 0.00001 -0.00000 0.00000 0.00000 2.62817 R8 2.63758 0.00000 -0.00000 0.00001 0.00000 2.63758 R9 2.84700 0.00000 0.00005 -0.00005 0.00000 2.84700 R10 2.62681 -0.00000 0.00001 -0.00001 -0.00000 2.62681 R11 2.04918 -0.00000 0.00001 -0.00001 -0.00000 2.04918 R12 2.62622 0.00000 -0.00002 0.00002 0.00000 2.62622 R13 2.04761 -0.00000 -0.00000 0.00000 0.00000 2.04761 R14 2.62451 -0.00001 0.00002 -0.00002 -0.00000 2.62451 R15 2.04682 0.00000 0.00001 -0.00001 0.00000 2.04682 R16 2.04607 0.00000 -0.00001 0.00001 -0.00000 2.04607 R17 2.06035 0.00000 -0.00001 0.00001 0.00000 2.06035 R18 2.06452 0.00000 -0.00001 0.00000 -0.00000 2.06452 R19 2.06838 0.00000 -0.00004 0.00004 0.00000 2.06838 R20 2.06107 0.00000 -0.00002 0.00002 0.00000 2.06107 R21 2.06176 -0.00000 0.00002 -0.00002 -0.00000 2.06176 R22 2.06213 0.00000 -0.00003 0.00003 0.00000 2.06213 A1 2.14520 0.00001 -0.00005 0.00005 -0.00000 2.14520 A2 2.01056 -0.00000 0.00004 -0.00004 0.00000 2.01056 A3 2.12729 -0.00000 0.00002 -0.00001 0.00000 2.12729 A4 2.15602 0.00006 0.00025 0.00006 -0.00002 2.15600 A5 2.04960 0.00010 0.00029 -0.00000 -0.00005 2.04955 A6 2.05471 -0.00004 0.00040 -0.00004 0.00003 2.05474 A7 2.09747 -0.00000 0.00002 -0.00001 0.00000 2.09748 A8 2.07634 0.00000 0.00001 -0.00001 -0.00000 2.07634 A9 2.10932 0.00000 -0.00002 0.00002 0.00000 2.10932 A10 2.05697 -0.00000 -0.00000 0.00001 0.00000 2.05697 A11 2.11744 -0.00000 0.00004 -0.00004 -0.00000 2.11744 A12 2.10876 0.00000 -0.00003 0.00003 -0.00000 2.10876 A13 2.11981 0.00000 0.00004 -0.00004 -0.00000 2.11980 A14 2.07619 -0.00000 -0.00001 0.00001 0.00000 2.07619 A15 2.08711 0.00000 -0.00003 0.00003 0.00000 2.08711 A16 2.09343 -0.00000 -0.00003 0.00003 0.00000 2.09343 A17 2.09143 0.00000 -0.00002 0.00002 -0.00000 2.09143 A18 2.09831 -0.00000 0.00004 -0.00004 -0.00000 2.09831 A19 2.08542 0.00000 -0.00001 0.00001 0.00000 2.08542 A20 2.10291 -0.00000 0.00003 -0.00003 -0.00000 2.10291 A21 2.09486 0.00000 -0.00003 0.00003 0.00000 2.09486 A22 2.10124 -0.00000 0.00003 -0.00003 -0.00000 2.10124 A23 2.07404 0.00000 0.00005 -0.00005 -0.00000 2.07403 A24 2.10788 0.00000 -0.00008 0.00008 0.00000 2.10789 A25 1.93228 0.00000 -0.00008 0.00008 0.00000 1.93228 A26 1.94059 0.00000 -0.00003 0.00003 0.00000 1.94059 A27 1.95365 -0.00000 0.00004 -0.00003 0.00000 1.95365 A28 1.88710 -0.00000 0.00001 -0.00001 -0.00000 1.88709 A29 1.87632 -0.00000 0.00006 -0.00007 -0.00001 1.87632 A30 1.87084 0.00000 0.00000 -0.00000 0.00000 1.87084 A31 1.89551 0.00000 -0.00003 0.00002 -0.00000 1.89551 A32 1.89396 0.00000 -0.00009 0.00009 0.00000 1.89396 A33 1.98773 -0.00000 0.00006 -0.00005 0.00000 1.98774 A34 1.87588 0.00000 -0.00003 0.00003 -0.00000 1.87588 A35 1.90685 0.00000 0.00011 -0.00011 -0.00000 1.90685 A36 1.90075 0.00000 -0.00002 0.00002 0.00000 1.90075 D1 0.09059 -0.00030 0.00007 0.00004 0.00009 0.09067 D2 2.99850 0.00030 -0.00027 0.00014 -0.00010 2.99839 D3 -3.06882 -0.00030 0.00000 0.00010 0.00008 -3.06874 D4 -0.16091 0.00030 -0.00033 0.00020 -0.00011 -0.16103 D5 2.17510 -0.00000 -0.00002 -0.00003 -0.00006 2.17504 D6 -2.07391 -0.00000 -0.00013 0.00007 -0.00006 -2.07396 D7 0.04612 0.00000 -0.00018 0.00012 -0.00005 0.04606 D8 -0.98411 0.00000 -0.00009 0.00002 -0.00007 -0.98418 D9 1.05007 0.00000 -0.00019 0.00012 -0.00007 1.05000 D10 -3.11309 0.00000 -0.00024 0.00018 -0.00006 -3.11315 D11 1.72788 0.00109 -0.00000 0.00000 -0.00000 1.72788 D12 -1.40304 0.00073 -0.00010 0.00013 0.00003 -1.40301 D13 -1.17939 0.00047 0.00032 -0.00011 0.00020 -1.17919 D14 1.97287 0.00010 0.00022 0.00002 0.00023 1.97310 D15 3.13136 -0.00021 -0.00000 0.00001 0.00002 3.13138 D16 -0.01576 -0.00022 0.00011 -0.00009 0.00002 -0.01574 D17 -0.02110 0.00017 0.00010 -0.00012 -0.00002 -0.02112 D18 3.11496 0.00016 0.00021 -0.00022 -0.00001 3.11495 D19 -3.14153 0.00020 0.00002 -0.00004 -0.00002 -3.14155 D20 0.00840 0.00022 0.00001 -0.00003 -0.00002 0.00838 D21 0.01081 -0.00017 -0.00008 0.00009 0.00001 0.01081 D22 -3.12245 -0.00015 -0.00009 0.00010 0.00001 -3.12244 D23 0.01676 -0.00007 -0.00003 0.00004 0.00001 0.01677 D24 -3.13814 -0.00004 -0.00002 0.00002 0.00000 -3.13814 D25 -3.11933 -0.00005 -0.00014 0.00015 0.00001 -3.11933 D26 0.00895 -0.00003 -0.00013 0.00013 -0.00000 0.00895 D27 -3.06028 0.00001 -0.00006 0.00017 0.00010 -3.06017 D28 -0.96217 0.00000 -0.00012 0.00022 0.00010 -0.96206 D29 1.12973 0.00001 -0.00011 0.00022 0.00011 1.12984 D30 0.07563 -0.00001 0.00005 0.00006 0.00011 0.07573 D31 2.17373 -0.00001 -0.00000 0.00011 0.00011 2.17385 D32 -2.01755 -0.00001 0.00000 0.00011 0.00011 -2.01744 D33 -0.00197 -0.00004 -0.00006 0.00006 -0.00000 -0.00197 D34 3.13364 0.00001 0.00001 -0.00002 -0.00001 3.13363 D35 -3.13017 -0.00006 -0.00007 0.00008 0.00001 -3.13017 D36 0.00544 -0.00001 -0.00000 0.00000 0.00000 0.00544 D37 -0.00890 0.00003 0.00008 -0.00009 -0.00000 -0.00890 D38 3.13263 0.00006 0.00008 -0.00008 -0.00000 3.13262 D39 3.13870 -0.00001 0.00001 -0.00001 0.00000 3.13870 D40 -0.00296 0.00001 0.00000 -0.00000 0.00000 -0.00296 D41 0.00452 0.00007 -0.00001 0.00002 0.00000 0.00452 D42 3.13761 0.00005 -0.00000 0.00000 0.00000 3.13761 D43 -3.13701 0.00005 -0.00001 0.00001 -0.00000 -3.13701 D44 -0.00391 0.00002 0.00001 -0.00001 -0.00000 -0.00391 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000280 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.187449D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3744 -DE/DX = 0.0001 ! ! R2 R(1,17) 1.2158 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5185 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4321 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0084 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4014 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3908 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3957 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5066 -DE/DX = 0.0 ! ! R10 R(5,6) 1.39 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0844 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3897 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3888 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0827 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0903 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0925 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0945 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0907 -DE/DX = 0.0 ! ! R21 R(18,20) 1.091 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 122.9109 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.1963 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.8846 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.5308 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 117.4332 -DE/DX = 0.0001 ! ! A6 A(3,2,22) 117.7264 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1764 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.9655 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.8552 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.8557 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.3203 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.8232 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.456 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.9572 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5825 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.9445 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.8303 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.2243 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.4856 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.4877 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0267 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.3921 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.8335 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.7727 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.7115 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.1878 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.9359 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1226 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5052 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.1912 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.6049 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.516 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.8887 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4802 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.2546 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.9049 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 5.1903 -DE/DX = -0.0003 ! ! D2 D(17,1,2,22) 171.8012 -DE/DX = 0.0003 ! ! D3 D(18,1,2,3) -175.8304 -DE/DX = -0.0003 ! ! D4 D(18,1,2,22) -9.2195 -DE/DX = 0.0003 ! ! D5 D(2,1,18,19) 124.6239 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -118.826 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 2.6424 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -56.3853 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 60.1648 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -178.3667 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 99.0001 -DE/DX = 0.0011 ! ! D12 D(1,2,3,8) -80.3885 -DE/DX = 0.0007 ! ! D13 D(22,2,3,4) -67.5742 -DE/DX = 0.0005 ! ! D14 D(22,2,3,8) 113.0371 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) 179.4139 -DE/DX = -0.0002 ! ! D16 D(2,3,4,13) -0.9028 -DE/DX = -0.0002 ! ! D17 D(8,3,4,5) -1.2092 -DE/DX = 0.0002 ! ! D18 D(8,3,4,13) 178.4741 -DE/DX = 0.0002 ! ! D19 D(2,3,8,7) -179.9965 -DE/DX = 0.0002 ! ! D20 D(2,3,8,9) 0.481 -DE/DX = 0.0002 ! ! D21 D(4,3,8,7) 0.6191 -DE/DX = -0.0002 ! ! D22 D(4,3,8,9) -178.9033 -DE/DX = -0.0002 ! ! D23 D(3,4,5,6) 0.9602 -DE/DX = -0.0001 ! ! D24 D(3,4,5,12) -179.8023 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -178.7247 -DE/DX = -0.0001 ! ! D26 D(13,4,5,12) 0.5128 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) -175.3409 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -55.1281 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 64.729 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 4.333 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 124.5458 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -115.5971 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.1129 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) 179.5443 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -179.3458 -DE/DX = -0.0001 ! ! D36 D(12,5,6,11) 0.3115 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.5098 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) 179.4863 -DE/DX = 0.0001 ! ! D39 D(11,6,7,8) 179.8343 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) -0.1696 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.2588 -DE/DX = 0.0001 ! ! D42 D(6,7,8,9) 179.7719 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -179.7373 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) -0.2242 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03043461 RMS(Int)= 0.01152422 Iteration 2 RMS(Cart)= 0.00060099 RMS(Int)= 0.01151747 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.01151747 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01151747 Iteration 1 RMS(Cart)= 0.01661566 RMS(Int)= 0.00632289 Iteration 2 RMS(Cart)= 0.00909928 RMS(Int)= 0.00706296 Iteration 3 RMS(Cart)= 0.00499075 RMS(Int)= 0.00798394 Iteration 4 RMS(Cart)= 0.00273986 RMS(Int)= 0.00859634 Iteration 5 RMS(Cart)= 0.00150495 RMS(Int)= 0.00895787 Iteration 6 RMS(Cart)= 0.00082689 RMS(Int)= 0.00916312 Iteration 7 RMS(Cart)= 0.00045440 RMS(Int)= 0.00927777 Iteration 8 RMS(Cart)= 0.00024974 RMS(Int)= 0.00934132 Iteration 9 RMS(Cart)= 0.00013726 RMS(Int)= 0.00937640 Iteration 10 RMS(Cart)= 0.00007544 RMS(Int)= 0.00939573 Iteration 11 RMS(Cart)= 0.00004147 RMS(Int)= 0.00940637 Iteration 12 RMS(Cart)= 0.00002279 RMS(Int)= 0.00941222 Iteration 13 RMS(Cart)= 0.00001253 RMS(Int)= 0.00941544 Iteration 14 RMS(Cart)= 0.00000689 RMS(Int)= 0.00941721 Iteration 15 RMS(Cart)= 0.00000378 RMS(Int)= 0.00941818 Iteration 16 RMS(Cart)= 0.00000208 RMS(Int)= 0.00941871 Iteration 17 RMS(Cart)= 0.00000114 RMS(Int)= 0.00941901 Iteration 18 RMS(Cart)= 0.00000063 RMS(Int)= 0.00941917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538109 -0.646415 0.497586 2 7 0 0.190966 0.348016 1.105684 3 6 0 1.237780 0.102801 2.051709 4 6 0 2.575975 0.313395 1.692156 5 6 0 3.554083 0.105725 2.665980 6 6 0 3.222025 -0.305490 3.951509 7 6 0 1.890327 -0.510441 4.291792 8 6 0 0.900966 -0.296642 3.340757 9 1 0 -0.143188 -0.447820 3.584200 10 1 0 1.621561 -0.831514 5.290733 11 1 0 4.003319 -0.464524 4.685290 12 1 0 4.595298 0.261266 2.405791 13 6 0 2.953913 0.740950 0.297798 14 1 0 4.037930 0.773261 0.184818 15 1 0 2.554850 0.050276 -0.448821 16 1 0 2.567953 1.736425 0.056685 17 8 0 -0.386130 -1.826239 0.750220 18 6 0 -1.574108 -0.167895 -0.504160 19 1 0 -1.387448 -0.660129 -1.459752 20 1 0 -2.560609 -0.483375 -0.159988 21 1 0 -1.579933 0.913654 -0.651261 22 1 0 0.069668 1.294713 0.780126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374855 0.000000 3 C 2.475965 1.432101 0.000000 4 C 3.470699 2.456301 1.401568 0.000000 5 C 4.691874 3.715345 2.396372 1.395764 0.000000 6 C 5.117072 4.208695 2.777259 2.430036 1.389944 7 C 4.506860 3.711611 2.412437 2.811925 2.406451 8 C 3.205760 2.432126 1.390915 2.428103 2.766994 9 H 3.118106 2.624511 2.135131 3.398989 3.849592 10 H 5.260484 4.577393 3.392861 3.895058 3.391516 11 H 6.180172 5.292244 3.860805 3.406072 2.145835 12 H 5.551306 4.593032 3.379854 2.142349 1.084445 13 C 3.762833 2.905331 2.535458 1.506610 2.524282 14 H 4.801400 3.978437 3.431565 2.149618 2.614552 15 H 3.308694 2.844834 2.826673 2.157188 3.271625 16 H 3.939536 2.945869 2.901415 2.167913 3.231108 17 O 1.216103 2.277450 2.837631 3.773505 4.788308 18 C 1.518476 2.444023 3.809522 4.720024 6.035147 19 H 2.133715 3.176352 4.450196 5.156646 6.482818 20 H 2.132954 3.140749 4.434295 5.518132 6.761849 21 H 2.199787 2.557906 3.987861 4.808688 6.165628 22 H 2.053582 1.008433 2.098110 2.841893 4.136580 6 7 8 9 10 6 C 0.000000 7 C 1.389683 0.000000 8 C 2.400086 1.388889 0.000000 9 H 3.388190 2.154017 1.082763 0.000000 10 H 2.152140 1.083146 2.146567 2.484716 0.000000 11 H 1.083581 2.149811 3.385344 4.290245 2.484756 12 H 2.143907 3.386651 3.851430 4.934035 4.284877 13 C 3.810056 4.318469 3.814549 4.669651 5.401592 14 H 4.002170 4.809088 4.576592 5.525268 5.872351 15 H 4.464818 4.819689 4.149287 4.877783 5.881416 16 H 4.445996 4.841871 4.206820 4.956266 5.906372 17 O 5.057639 4.410930 3.272180 3.160776 5.063255 18 C 6.547886 5.926280 4.574489 4.340573 6.650825 19 H 7.117216 6.621667 5.330464 5.199491 7.392737 20 H 7.097529 6.295229 4.926722 4.456920 6.879107 21 H 6.762441 6.205201 4.853440 4.675144 6.971547 22 H 4.749282 4.348008 3.127347 3.308256 5.222527 11 12 13 14 15 11 H 0.000000 12 H 2.464412 0.000000 13 C 4.669530 2.714383 0.000000 14 H 4.667715 2.346384 1.090368 0.000000 15 H 5.359308 3.515217 1.092576 1.767409 0.000000 16 H 5.322447 3.435771 1.094565 1.762083 1.760343 17 O 6.050315 5.649178 4.236865 5.162305 3.688952 18 C 7.624046 6.834732 4.687441 5.731966 4.135088 19 H 8.176808 7.182245 4.888703 5.847560 4.131389 20 H 8.158568 7.638372 5.667318 6.725976 5.151323 21 H 7.845436 6.921319 4.635331 5.681472 4.228810 22 H 5.815397 4.918549 2.976266 4.046407 3.038925 16 17 18 19 20 16 H 0.000000 17 O 4.679762 0.000000 18 C 4.593218 2.394758 0.000000 19 H 4.867058 2.691919 1.091005 0.000000 20 H 5.592550 2.712955 1.091406 1.759811 0.000000 21 H 4.287552 3.300959 1.091522 1.779748 1.776166 22 H 2.638163 3.154202 2.547668 3.310838 3.311158 21 22 21 H 0.000000 22 H 2.217038 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1030595 0.7567539 0.6155857 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.4227409133 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.13D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.020603 -0.015925 0.004424 Rot= 0.999993 0.002374 -0.001682 0.002513 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725186868 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001034763 0.000774842 0.001088660 2 7 0.002101040 -0.001514458 -0.000370647 3 6 -0.000878685 0.002964069 0.000989622 4 6 -0.000387906 -0.000240713 -0.000349260 5 6 -0.000020416 -0.000094211 0.000109574 6 6 0.000302295 0.000198390 0.000081906 7 6 -0.000320231 -0.000169259 -0.000366337 8 6 0.000042593 -0.001682624 0.000107112 9 1 0.000154975 -0.000083695 0.000070416 10 1 -0.000032150 0.000058326 -0.000004846 11 1 -0.000012406 -0.000032221 -0.000031384 12 1 -0.000058228 0.000028459 -0.000010758 13 6 0.000035407 -0.000205780 -0.000022146 14 1 -0.000046865 0.000063499 0.000011214 15 1 -0.000129288 0.000117529 -0.000058192 16 1 0.000077498 0.000034532 -0.000112679 17 8 0.000132415 0.000468543 -0.000111804 18 6 0.000121200 0.000003994 -0.000262545 19 1 -0.000073353 0.000139760 0.000175381 20 1 0.000215025 0.000045736 -0.000044793 21 1 0.000042872 -0.000191896 -0.000031403 22 1 -0.000231030 -0.000682822 -0.000857089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002964069 RMS 0.000624282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259284 RMS 0.000337742 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 13 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00014 0.00123 0.00159 0.01581 0.01710 Eigenvalues --- 0.01914 0.02011 0.02187 0.02198 0.02239 Eigenvalues --- 0.02250 0.02379 0.02512 0.04463 0.06270 Eigenvalues --- 0.06620 0.06747 0.07068 0.13176 0.14252 Eigenvalues --- 0.14887 0.15504 0.15737 0.15854 0.16021 Eigenvalues --- 0.16126 0.16142 0.16311 0.16561 0.16892 Eigenvalues --- 0.20684 0.21830 0.22079 0.23524 0.24026 Eigenvalues --- 0.25871 0.27564 0.31593 0.32502 0.33344 Eigenvalues --- 0.34286 0.34541 0.34730 0.34778 0.35152 Eigenvalues --- 0.35437 0.35604 0.35639 0.35932 0.36312 Eigenvalues --- 0.38911 0.41847 0.44308 0.46482 0.47220 Eigenvalues --- 0.47572 0.47752 0.48756 0.908631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.03095361D-04 EMin= 1.43148096D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06606963 RMS(Int)= 0.00540623 Iteration 2 RMS(Cart)= 0.01002209 RMS(Int)= 0.00093272 Iteration 3 RMS(Cart)= 0.00010336 RMS(Int)= 0.00092888 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00092888 Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000307 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000330 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59810 -0.00094 0.00000 0.00447 0.00447 2.60257 R2 2.29810 -0.00046 0.00000 -0.00226 -0.00226 2.29584 R3 2.86950 -0.00010 0.00000 0.00020 0.00020 2.86970 R4 2.70628 -0.00082 0.00000 -0.00448 -0.00448 2.70180 R5 1.90566 -0.00034 0.00000 0.00025 0.00025 1.90591 R6 2.64858 -0.00040 0.00000 0.00048 0.00053 2.64911 R7 2.62845 0.00035 0.00000 0.00075 0.00080 2.62924 R8 2.63761 0.00004 0.00000 0.00020 0.00019 2.63780 R9 2.84708 0.00015 0.00000 0.00105 0.00105 2.84813 R10 2.62661 -0.00003 0.00000 -0.00062 -0.00067 2.62594 R11 2.04930 -0.00005 0.00000 0.00001 0.00001 2.04931 R12 2.62612 0.00024 0.00000 0.00102 0.00097 2.62709 R13 2.04767 -0.00003 0.00000 -0.00013 -0.00013 2.04754 R14 2.62462 -0.00029 0.00000 -0.00136 -0.00136 2.62326 R15 2.04685 -0.00001 0.00000 -0.00004 -0.00004 2.04681 R16 2.04613 -0.00012 0.00000 -0.00088 -0.00088 2.04525 R17 2.06050 -0.00005 0.00000 -0.00004 -0.00004 2.06046 R18 2.06467 0.00001 0.00000 -0.00008 -0.00008 2.06459 R19 2.06843 0.00003 0.00000 0.00120 0.00120 2.06962 R20 2.06170 -0.00023 0.00000 -0.00025 -0.00025 2.06145 R21 2.06246 -0.00022 0.00000 -0.00112 -0.00112 2.06134 R22 2.06268 -0.00019 0.00000 -0.00046 -0.00046 2.06222 A1 2.14548 -0.00015 0.00000 0.00146 0.00145 2.14693 A2 2.01048 -0.00001 0.00000 -0.00224 -0.00225 2.00823 A3 2.12709 0.00016 0.00000 0.00065 0.00064 2.12773 A4 2.16030 0.00068 0.00000 0.00233 -0.00287 2.15743 A5 2.06286 -0.00112 0.00000 -0.02038 -0.02563 2.03723 A6 2.05097 0.00047 0.00000 -0.00600 -0.01151 2.03946 A7 2.09754 -0.00112 0.00000 -0.00140 -0.00197 2.09557 A8 2.07644 0.00093 0.00000 0.00250 0.00193 2.07837 A9 2.10843 0.00021 0.00000 0.00106 0.00070 2.10912 A10 2.05753 -0.00005 0.00000 -0.00021 -0.00015 2.05738 A11 2.11715 -0.00009 0.00000 0.00137 0.00132 2.11847 A12 2.10848 0.00014 0.00000 -0.00109 -0.00115 2.10733 A13 2.11986 0.00002 0.00000 -0.00008 -0.00011 2.11976 A14 2.07613 -0.00004 0.00000 -0.00043 -0.00043 2.07570 A15 2.08715 0.00002 0.00000 0.00045 0.00045 2.08761 A16 2.09328 -0.00007 0.00000 -0.00068 -0.00075 2.09253 A17 2.09148 0.00003 0.00000 0.00060 0.00062 2.09211 A18 2.09842 0.00004 0.00000 0.00009 0.00012 2.09854 A19 2.08546 0.00010 0.00000 0.00188 0.00187 2.08733 A20 2.10287 -0.00002 0.00000 -0.00098 -0.00098 2.10189 A21 2.09484 -0.00009 0.00000 -0.00089 -0.00089 2.09396 A22 2.10169 -0.00021 0.00000 -0.00183 -0.00174 2.09996 A23 2.07371 0.00024 0.00000 0.00076 0.00071 2.07442 A24 2.10772 -0.00002 0.00000 0.00111 0.00106 2.10877 A25 1.93232 -0.00001 0.00000 0.00002 0.00002 1.93233 A26 1.94059 0.00006 0.00000 0.00274 0.00274 1.94332 A27 1.95359 0.00014 0.00000 0.00254 0.00254 1.95613 A28 1.88709 0.00005 0.00000 -0.00066 -0.00066 1.88643 A29 1.87631 -0.00011 0.00000 -0.00519 -0.00519 1.87113 A30 1.87088 -0.00014 0.00000 0.00021 0.00020 1.87108 A31 1.89538 0.00007 0.00000 -0.00154 -0.00154 1.89384 A32 1.89395 -0.00005 0.00000 0.00094 0.00094 1.89489 A33 1.98756 0.00000 0.00000 -0.00004 -0.00004 1.98752 A34 1.87595 -0.00001 0.00000 0.00015 0.00015 1.87609 A35 1.90702 -0.00006 0.00000 -0.00040 -0.00040 1.90662 A36 1.90085 0.00004 0.00000 0.00090 0.00090 1.90175 D1 0.04779 -0.00011 0.00000 0.09876 0.09803 0.14581 D2 3.04132 0.00017 0.00000 -0.09721 -0.09647 2.94485 D3 -3.11164 0.00010 0.00000 0.09065 0.08992 -3.02172 D4 -0.11810 0.00038 0.00000 -0.10532 -0.10458 -0.22269 D5 2.17505 -0.00009 0.00000 0.00775 0.00775 2.18280 D6 -2.07396 -0.00009 0.00000 0.00760 0.00760 -2.06636 D7 0.04606 -0.00007 0.00000 0.00941 0.00941 0.05547 D8 -0.98417 0.00011 0.00000 -0.00025 -0.00025 -0.98442 D9 1.05001 0.00011 0.00000 -0.00040 -0.00040 1.04961 D10 -3.11315 0.00013 0.00000 0.00141 0.00141 -3.11175 D11 1.88495 0.00050 0.00000 0.00000 0.00000 1.88496 D12 -1.29859 0.00126 0.00000 0.05867 0.05867 -1.23992 D13 -1.10952 0.00035 0.00000 0.19587 0.19584 -0.91368 D14 1.99012 0.00110 0.00000 0.25454 0.25450 2.24463 D15 3.10209 0.00044 0.00000 0.03204 0.03198 3.13406 D16 -0.04690 0.00045 0.00000 0.04249 0.04245 -0.00445 D17 0.00323 -0.00035 0.00000 -0.02776 -0.02776 -0.02454 D18 3.13742 -0.00034 0.00000 -0.01730 -0.01729 3.12013 D19 -3.11358 -0.00039 0.00000 -0.03536 -0.03543 3.13417 D20 0.03978 -0.00039 0.00000 -0.03859 -0.03865 0.00113 D21 -0.01421 0.00033 0.00000 0.02363 0.02364 0.00943 D22 3.13915 0.00034 0.00000 0.02039 0.02042 -3.12362 D23 0.00739 0.00013 0.00000 0.01584 0.01582 0.02321 D24 3.13898 0.00010 0.00000 0.00885 0.00884 -3.13537 D25 -3.12685 0.00012 0.00000 0.00543 0.00541 -3.12144 D26 0.00474 0.00009 0.00000 -0.00156 -0.00157 0.00317 D27 -3.05921 -0.00001 0.00000 0.02903 0.02902 -3.03019 D28 -0.96108 0.00009 0.00000 0.03002 0.03001 -0.93107 D29 1.13083 0.00004 0.00000 0.03389 0.03389 1.16472 D30 0.07477 0.00000 0.00000 0.03979 0.03979 0.11456 D31 2.17290 0.00010 0.00000 0.04079 0.04079 2.21369 D32 -2.01838 0.00006 0.00000 0.04466 0.04467 -1.97371 D33 -0.00708 0.00011 0.00000 0.00047 0.00047 -0.00661 D34 3.13520 -0.00004 0.00000 -0.00467 -0.00467 3.13053 D35 -3.13861 0.00014 0.00000 0.00751 0.00750 -3.13111 D36 0.00367 -0.00000 0.00000 0.00237 0.00236 0.00603 D37 -0.00396 -0.00013 0.00000 -0.00531 -0.00530 -0.00926 D38 3.14087 -0.00012 0.00000 -0.00623 -0.00623 3.13464 D39 3.13695 0.00001 0.00000 -0.00015 -0.00014 3.13681 D40 -0.00141 0.00002 0.00000 -0.00107 -0.00107 -0.00248 D41 0.01448 -0.00009 0.00000 -0.00664 -0.00665 0.00783 D42 -3.13912 -0.00009 0.00000 -0.00334 -0.00337 3.14070 D43 -3.13034 -0.00010 0.00000 -0.00572 -0.00572 -3.13606 D44 -0.00074 -0.00010 0.00000 -0.00243 -0.00244 -0.00319 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.298332 0.001800 NO RMS Displacement 0.073649 0.001200 NO Predicted change in Energy=-2.941644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573514 -0.638124 0.561248 2 7 0 0.166201 0.369463 1.139457 3 6 0 1.219560 0.139146 2.078350 4 6 0 2.554553 0.335370 1.698257 5 6 0 3.545777 0.105950 2.653916 6 6 0 3.230693 -0.330211 3.935106 7 6 0 1.902596 -0.539306 4.288778 8 6 0 0.899690 -0.299183 3.359509 9 1 0 -0.140660 -0.456116 3.613311 10 1 0 1.647595 -0.885348 5.282957 11 1 0 4.021502 -0.510086 4.653619 12 1 0 4.583929 0.258199 2.379887 13 6 0 2.916208 0.783531 0.305450 14 1 0 3.997449 0.772341 0.165268 15 1 0 2.469511 0.133027 -0.450152 16 1 0 2.573262 1.802950 0.098972 17 8 0 -0.494560 -1.799788 0.908091 18 6 0 -1.531399 -0.189017 -0.528176 19 1 0 -1.320272 -0.761408 -1.432499 20 1 0 -2.548751 -0.430422 -0.217387 21 1 0 -1.473513 0.876768 -0.755429 22 1 0 0.161234 1.262263 0.670320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377220 0.000000 3 C 2.474038 1.429732 0.000000 4 C 3.467750 2.453089 1.401849 0.000000 5 C 4.679900 3.712756 2.396594 1.395866 0.000000 6 C 5.094086 4.206698 2.777137 2.429744 1.389590 7 C 4.476088 3.709333 2.410980 2.810855 2.406070 8 C 3.180483 2.431815 1.391336 2.429195 2.768351 9 H 3.087972 2.625966 2.135565 3.399714 3.850476 10 H 5.223885 4.575770 3.391504 3.893944 3.390814 11 H 6.154515 5.290206 3.860620 3.406009 2.145839 12 H 5.541666 4.589920 3.379952 2.142181 1.084450 13 C 3.776864 2.903370 2.537129 1.507167 2.524038 14 H 4.799992 3.973641 3.431835 2.150104 2.615618 15 H 3.298122 2.808557 2.820592 2.159591 3.285471 16 H 4.009332 2.988551 2.918680 2.170680 3.217660 17 O 1.214906 2.279426 2.840278 3.805306 4.796255 18 C 1.518580 2.444329 3.803873 4.682627 5.999203 19 H 2.132575 3.178589 4.425812 5.100866 6.413231 20 H 2.133301 3.138759 4.449156 5.504530 6.758354 21 H 2.199667 2.556680 3.978321 4.747526 6.116459 22 H 2.040397 1.008566 2.089018 2.764735 4.089846 6 7 8 9 10 6 C 0.000000 7 C 1.390196 0.000000 8 C 2.401218 1.388171 0.000000 9 H 3.389015 2.153618 1.082299 0.000000 10 H 2.151994 1.083126 2.145368 2.483911 0.000000 11 H 1.083510 2.150285 3.385987 4.290541 2.484416 12 H 2.143870 3.386654 3.852785 4.934908 4.284573 13 C 3.809688 4.317894 3.816528 4.671521 5.400936 14 H 4.001901 4.807511 4.576839 5.524677 5.870306 15 H 4.474871 4.819842 4.143025 4.865368 5.880575 16 H 4.438301 4.846692 4.225033 4.981900 5.912487 17 O 5.019958 4.331768 3.194558 3.041203 4.956257 18 C 6.528272 5.926050 4.586548 4.376918 6.660341 19 H 7.050418 6.570329 5.301436 5.190846 7.343088 20 H 7.117247 6.334972 4.970227 4.524799 6.933257 21 H 6.751849 6.232768 4.893635 4.758042 7.021999 22 H 4.755667 4.401275 3.196117 3.421280 5.300747 11 12 13 14 15 11 H 0.000000 12 H 2.465043 0.000000 13 C 4.669227 2.713034 0.000000 14 H 4.668028 2.347944 1.090348 0.000000 15 H 5.373150 3.534905 1.092533 1.766935 0.000000 16 H 5.309646 3.410515 1.095198 1.759221 1.760950 17 O 6.007256 5.673847 4.320885 5.229319 3.790292 18 C 7.601894 6.786315 4.628390 5.654489 4.014609 19 H 8.101762 7.101653 4.832708 5.760504 4.015903 20 H 8.179319 7.622018 5.622528 6.666769 5.055157 21 H 7.834306 6.848755 4.517058 5.548876 4.024150 22 H 5.823191 4.846751 2.819964 3.900211 2.803350 16 17 18 19 20 16 H 0.000000 17 O 4.800617 0.000000 18 C 4.605376 2.394259 0.000000 19 H 4.907234 2.690426 1.090875 0.000000 20 H 5.596700 2.713220 1.090812 1.759322 0.000000 21 H 4.238420 3.299939 1.091280 1.779193 1.776055 22 H 2.537057 3.140502 2.531327 3.272913 3.316207 21 22 21 H 0.000000 22 H 2.203127 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0882985 0.7671451 0.6155314 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.0183059914 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.15D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.050342 0.008955 0.054256 Rot= 0.999986 0.002403 -0.003678 0.002887 Ang= 0.60 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725445684 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001747054 0.000089394 0.001288814 2 7 0.003209081 0.001138645 -0.001419884 3 6 -0.000986264 -0.002293684 -0.000434907 4 6 0.000009333 0.002043435 0.000705122 5 6 -0.000068507 -0.000104063 -0.000199916 6 6 0.000025761 -0.000005130 0.000264663 7 6 0.000133343 0.000045185 -0.000098145 8 6 -0.000115317 -0.000061801 -0.000106793 9 1 0.000090614 -0.000087516 0.000091571 10 1 -0.000046694 -0.000006220 -0.000008904 11 1 0.000000105 0.000008762 -0.000023099 12 1 -0.000019757 0.000005839 0.000005316 13 6 0.000117141 -0.000154051 0.000082385 14 1 -0.000084106 -0.000074984 0.000032725 15 1 0.000010698 -0.000126429 -0.000134040 16 1 -0.000121242 0.000091093 0.000073229 17 8 -0.000180893 -0.000264487 -0.000067119 18 6 0.000490286 -0.000118600 -0.000249114 19 1 -0.000101226 0.000020609 0.000063922 20 1 -0.000114123 0.000041957 0.000057512 21 1 -0.000122732 -0.000046812 0.000087913 22 1 -0.000378446 -0.000141142 -0.000011251 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209081 RMS 0.000678733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001944295 RMS 0.000313511 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 13 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.59D-04 DEPred=-2.94D-04 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 5.8728D-01 1.2075D+00 Trust test= 8.80D-01 RLast= 4.02D-01 DXMaxT set to 5.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00137 0.00226 0.01482 0.01726 Eigenvalues --- 0.01906 0.01934 0.02176 0.02196 0.02233 Eigenvalues --- 0.02243 0.02364 0.02507 0.04462 0.06261 Eigenvalues --- 0.06619 0.06745 0.07058 0.13152 0.13982 Eigenvalues --- 0.14445 0.15509 0.15734 0.15863 0.16020 Eigenvalues --- 0.16123 0.16143 0.16283 0.16535 0.16851 Eigenvalues --- 0.20683 0.21826 0.22072 0.23526 0.24055 Eigenvalues --- 0.25865 0.27550 0.31605 0.32547 0.33345 Eigenvalues --- 0.34268 0.34548 0.34732 0.34774 0.35140 Eigenvalues --- 0.35459 0.35606 0.35637 0.35993 0.36308 Eigenvalues --- 0.39039 0.41815 0.44291 0.46413 0.47221 Eigenvalues --- 0.47572 0.47762 0.48767 0.909491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.48980528D-05 EMin= 1.43240125D-04 Quartic linear search produced a step of -0.05971. Iteration 1 RMS(Cart)= 0.00806750 RMS(Int)= 0.00007683 Iteration 2 RMS(Cart)= 0.00008892 RMS(Int)= 0.00003663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003663 Iteration 1 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000208 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60257 0.00066 -0.00027 0.00064 0.00037 2.60294 R2 2.29584 0.00022 0.00014 0.00011 0.00025 2.29609 R3 2.86970 -0.00010 -0.00001 -0.00018 -0.00020 2.86950 R4 2.70180 -0.00050 0.00027 -0.00170 -0.00143 2.70037 R5 1.90591 -0.00012 -0.00002 -0.00038 -0.00039 1.90552 R6 2.64911 -0.00004 -0.00003 0.00009 0.00006 2.64917 R7 2.62924 0.00004 -0.00005 0.00012 0.00007 2.62931 R8 2.63780 -0.00007 -0.00001 -0.00018 -0.00019 2.63761 R9 2.84813 -0.00015 -0.00006 -0.00037 -0.00043 2.84770 R10 2.62594 0.00008 0.00004 0.00024 0.00028 2.62623 R11 2.04931 -0.00002 -0.00000 -0.00005 -0.00006 2.04926 R12 2.62709 -0.00007 -0.00006 -0.00011 -0.00017 2.62692 R13 2.04754 -0.00002 0.00001 -0.00006 -0.00005 2.04749 R14 2.62326 0.00005 0.00008 0.00009 0.00018 2.62344 R15 2.04681 0.00001 0.00000 0.00003 0.00003 2.04684 R16 2.04525 -0.00005 0.00005 -0.00015 -0.00010 2.04515 R17 2.06046 -0.00009 0.00000 -0.00017 -0.00017 2.06029 R18 2.06459 0.00016 0.00000 0.00043 0.00043 2.06502 R19 2.06962 0.00011 -0.00007 0.00007 -0.00000 2.06962 R20 2.06145 -0.00008 0.00001 -0.00030 -0.00028 2.06117 R21 2.06134 0.00011 0.00007 0.00019 0.00026 2.06159 R22 2.06222 -0.00007 0.00003 -0.00019 -0.00016 2.06206 A1 2.14693 0.00031 -0.00009 0.00101 0.00093 2.14785 A2 2.00823 -0.00008 0.00013 -0.00044 -0.00031 2.00792 A3 2.12773 -0.00023 -0.00004 -0.00053 -0.00056 2.12716 A4 2.15743 0.00041 0.00017 0.00348 0.00385 2.16129 A5 2.03723 -0.00014 0.00153 -0.00172 -0.00000 2.03722 A6 2.03946 0.00008 0.00069 0.00310 0.00401 2.04346 A7 2.09557 0.00002 0.00012 -0.00078 -0.00063 2.09494 A8 2.07837 0.00010 -0.00012 0.00096 0.00087 2.07925 A9 2.10912 -0.00011 -0.00004 -0.00026 -0.00029 2.10884 A10 2.05738 0.00010 0.00001 0.00018 0.00018 2.05757 A11 2.11847 -0.00011 -0.00008 -0.00023 -0.00031 2.11815 A12 2.10733 0.00001 0.00007 0.00006 0.00013 2.10746 A13 2.11976 0.00003 0.00001 0.00018 0.00019 2.11995 A14 2.07570 -0.00002 0.00003 -0.00015 -0.00013 2.07557 A15 2.08761 -0.00001 -0.00003 -0.00002 -0.00005 2.08756 A16 2.09253 -0.00013 0.00004 -0.00047 -0.00042 2.09211 A17 2.09211 0.00004 -0.00004 0.00022 0.00018 2.09229 A18 2.09854 0.00008 -0.00001 0.00024 0.00023 2.09877 A19 2.08733 0.00010 -0.00011 0.00043 0.00031 2.08765 A20 2.10189 -0.00000 0.00006 0.00006 0.00012 2.10201 A21 2.09396 -0.00010 0.00005 -0.00048 -0.00043 2.09353 A22 2.09996 -0.00000 0.00010 -0.00010 -0.00001 2.09995 A23 2.07442 0.00014 -0.00004 0.00098 0.00094 2.07537 A24 2.10877 -0.00014 -0.00006 -0.00088 -0.00094 2.10784 A25 1.93233 -0.00005 -0.00000 -0.00025 -0.00025 1.93208 A26 1.94332 0.00008 -0.00016 0.00010 -0.00007 1.94326 A27 1.95613 -0.00016 -0.00015 -0.00039 -0.00054 1.95559 A28 1.88643 -0.00004 0.00004 -0.00034 -0.00030 1.88613 A29 1.87113 0.00012 0.00031 0.00087 0.00118 1.87230 A30 1.87108 0.00006 -0.00001 0.00005 0.00004 1.87112 A31 1.89384 0.00011 0.00009 0.00047 0.00056 1.89440 A32 1.89489 -0.00005 -0.00006 -0.00026 -0.00031 1.89458 A33 1.98752 0.00003 0.00000 0.00033 0.00034 1.98786 A34 1.87609 -0.00003 -0.00001 -0.00002 -0.00003 1.87606 A35 1.90662 0.00002 0.00002 0.00031 0.00033 1.90696 A36 1.90175 -0.00009 -0.00005 -0.00085 -0.00091 1.90084 D1 0.14581 -0.00054 -0.00585 -0.00346 -0.00926 0.13655 D2 2.94485 0.00066 0.00576 0.01350 0.01920 2.96405 D3 -3.02172 -0.00052 -0.00537 -0.00155 -0.00686 -3.02858 D4 -0.22269 0.00067 0.00624 0.01541 0.02160 -0.20109 D5 2.18280 0.00004 -0.00046 0.00334 0.00287 2.18567 D6 -2.06636 0.00003 -0.00045 0.00343 0.00298 -2.06338 D7 0.05547 -0.00010 -0.00056 0.00237 0.00181 0.05729 D8 -0.98442 0.00006 0.00002 0.00525 0.00526 -0.97916 D9 1.04961 0.00006 0.00002 0.00534 0.00537 1.05497 D10 -3.11175 -0.00007 -0.00008 0.00429 0.00420 -3.10754 D11 1.88496 0.00194 -0.00000 0.00000 0.00000 1.88496 D12 -1.23992 0.00133 -0.00350 0.00606 0.00257 -1.23735 D13 -0.91368 0.00079 -0.01169 -0.01611 -0.02783 -0.94151 D14 2.24463 0.00018 -0.01520 -0.01004 -0.02526 2.21937 D15 3.13406 -0.00037 -0.00191 0.00243 0.00052 3.13459 D16 -0.00445 -0.00046 -0.00253 -0.00007 -0.00260 -0.00705 D17 -0.02454 0.00025 0.00166 -0.00373 -0.00208 -0.02662 D18 3.12013 0.00017 0.00103 -0.00623 -0.00520 3.11493 D19 3.13417 0.00037 0.00212 -0.00145 0.00067 3.13484 D20 0.00113 0.00041 0.00231 -0.00167 0.00064 0.00177 D21 0.00943 -0.00024 -0.00141 0.00467 0.00326 0.01269 D22 -3.12362 -0.00021 -0.00122 0.00445 0.00323 -3.12039 D23 0.02321 -0.00013 -0.00094 0.00026 -0.00068 0.02252 D24 -3.13537 -0.00008 -0.00053 0.00070 0.00017 -3.13519 D25 -3.12144 -0.00004 -0.00032 0.00274 0.00242 -3.11902 D26 0.00317 0.00001 0.00009 0.00318 0.00327 0.00644 D27 -3.03019 0.00004 -0.00173 -0.00977 -0.01151 -3.04170 D28 -0.93107 0.00001 -0.00179 -0.01031 -0.01210 -0.94317 D29 1.16472 0.00003 -0.00202 -0.01044 -0.01247 1.15225 D30 0.11456 -0.00005 -0.00238 -0.01234 -0.01471 0.09985 D31 2.21369 -0.00008 -0.00244 -0.01287 -0.01531 2.19838 D32 -1.97371 -0.00006 -0.00267 -0.01301 -0.01567 -1.98938 D33 -0.00661 -0.00001 -0.00003 0.00231 0.00229 -0.00432 D34 3.13053 0.00003 0.00028 0.00042 0.00069 3.13122 D35 -3.13111 -0.00006 -0.00045 0.00187 0.00142 -3.12968 D36 0.00603 -0.00002 -0.00014 -0.00003 -0.00017 0.00586 D37 -0.00926 0.00003 0.00032 -0.00142 -0.00111 -0.01036 D38 3.13464 0.00006 0.00037 -0.00223 -0.00186 3.13278 D39 3.13681 -0.00001 0.00001 0.00048 0.00049 3.13730 D40 -0.00248 0.00002 0.00006 -0.00032 -0.00026 -0.00274 D41 0.00783 0.00010 0.00040 -0.00203 -0.00163 0.00620 D42 3.14070 0.00006 0.00020 -0.00179 -0.00159 3.13911 D43 -3.13606 0.00007 0.00034 -0.00122 -0.00088 -3.13694 D44 -0.00319 0.00003 0.00015 -0.00099 -0.00084 -0.00403 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.031454 0.001800 NO RMS Displacement 0.008036 0.001200 NO Predicted change in Energy=-9.600770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571651 -0.638952 0.556567 2 7 0 0.169403 0.366589 1.137089 3 6 0 1.220804 0.138607 2.077595 4 6 0 2.556064 0.335245 1.698544 5 6 0 3.546622 0.107710 2.655194 6 6 0 3.230996 -0.326382 3.937115 7 6 0 1.902893 -0.537703 4.289089 8 6 0 0.900487 -0.300754 3.358329 9 1 0 -0.139399 -0.461245 3.611579 10 1 0 1.647066 -0.883772 5.283064 11 1 0 4.021307 -0.504214 4.656645 12 1 0 4.584805 0.260545 2.381725 13 6 0 2.918497 0.778059 0.304477 14 1 0 4.000367 0.779046 0.169474 15 1 0 2.483591 0.116382 -0.448631 16 1 0 2.563004 1.791415 0.089555 17 8 0 -0.489899 -1.802895 0.895491 18 6 0 -1.533048 -0.185064 -0.527624 19 1 0 -1.326960 -0.754748 -1.434634 20 1 0 -2.549570 -0.425763 -0.213119 21 1 0 -1.475287 0.881363 -0.751460 22 1 0 0.146999 1.266532 0.682790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377417 0.000000 3 C 2.476089 1.428976 0.000000 4 C 3.469261 2.452013 1.401879 0.000000 5 C 4.682084 3.711775 2.396665 1.395764 0.000000 6 C 5.097639 4.206389 2.777571 2.429915 1.389740 7 C 4.479435 3.709156 2.411088 2.810622 2.405830 8 C 3.182992 2.431818 1.391373 2.429056 2.768261 9 H 3.090553 2.627503 2.136138 3.399945 3.850342 10 H 5.227085 4.575588 3.391458 3.893721 3.390729 11 H 6.158251 5.289872 3.861028 3.406170 2.146062 12 H 5.543405 4.588697 3.379921 2.141987 1.084421 13 C 3.775262 2.901736 2.536732 1.506939 2.523843 14 H 4.802489 3.972742 3.431771 2.149657 2.614456 15 H 3.303855 2.816484 2.824348 2.159517 3.280830 16 H 3.993851 2.976035 2.913002 2.170098 3.222557 17 O 1.215038 2.280287 2.844874 3.807155 4.800049 18 C 1.518476 2.444162 3.804685 4.684803 6.001591 19 H 2.132788 3.179663 4.430004 5.107129 6.420462 20 H 2.133080 3.137467 4.447652 5.504643 6.758356 21 H 2.199739 2.556680 3.977958 4.748953 6.117467 22 H 2.040406 1.008358 2.090635 2.775364 4.097644 6 7 8 9 10 6 C 0.000000 7 C 1.390108 0.000000 8 C 2.401442 1.388264 0.000000 9 H 3.388764 2.153096 1.082246 0.000000 10 H 2.151997 1.083142 2.145203 2.482710 0.000000 11 H 1.083485 2.150325 3.386228 4.290162 2.484650 12 H 2.143950 3.386427 3.852663 4.934737 4.284569 13 C 3.809660 4.317386 3.816047 4.671567 5.400421 14 H 4.001128 4.806709 4.576463 5.524859 5.869564 15 H 4.470954 4.817783 4.144052 4.868166 5.878130 16 H 4.442410 4.847332 4.222087 4.978165 5.913383 17 O 5.027587 4.340815 3.202370 3.049592 4.966106 18 C 6.530695 5.927122 4.586513 4.376247 6.660737 19 H 7.057914 6.575718 5.304726 5.192371 7.347717 20 H 7.116830 6.332996 4.967269 4.520896 6.930336 21 H 6.752073 6.231611 4.892041 4.756396 7.019991 22 H 4.758051 4.398161 3.191024 3.412484 5.294953 11 12 13 14 15 11 H 0.000000 12 H 2.465288 0.000000 13 C 4.669238 2.712815 0.000000 14 H 4.667108 2.346160 1.090260 0.000000 15 H 5.367826 3.528003 1.092763 1.766857 0.000000 16 H 5.315532 3.418376 1.095198 1.759912 1.761161 17 O 6.015300 5.676205 4.315992 5.230297 3.785754 18 C 7.604562 6.789036 4.629930 5.659870 4.028710 19 H 8.109896 7.109457 4.837138 5.771143 4.031298 20 H 8.179070 7.622568 5.622887 6.670803 5.067751 21 H 7.834537 6.850327 4.520068 5.553501 4.043466 22 H 5.825576 4.857213 2.839530 3.917854 2.839476 16 17 18 19 20 16 H 0.000000 17 O 4.784226 0.000000 18 C 4.589665 2.393908 0.000000 19 H 4.892639 2.688637 1.090725 0.000000 20 H 5.580852 2.714361 1.090948 1.759292 0.000000 21 H 4.224133 3.299800 1.091194 1.779210 1.775521 22 H 2.542541 3.142016 2.528792 3.277440 3.307265 21 22 21 H 0.000000 22 H 2.199372 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0899993 0.7659941 0.6152966 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.9343923936 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.15D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.003823 -0.000401 -0.003952 Rot= 1.000000 -0.000156 0.000278 -0.000180 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725454183 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001300171 0.000213073 0.001417171 2 7 0.002058547 0.000801817 -0.001778363 3 6 -0.000712100 -0.002619411 -0.000262903 4 6 -0.000018686 0.001821969 0.000701845 5 6 -0.000002876 0.000013242 -0.000059509 6 6 -0.000033595 -0.000042400 0.000064820 7 6 0.000085681 -0.000023037 -0.000022298 8 6 -0.000008076 0.000049157 -0.000030872 9 1 0.000011430 -0.000014161 0.000023717 10 1 -0.000022414 -0.000000100 -0.000002324 11 1 0.000006731 0.000020148 -0.000012172 12 1 0.000004346 -0.000003210 0.000004714 13 6 0.000032502 -0.000036639 -0.000000872 14 1 -0.000025069 -0.000015176 0.000013706 15 1 -0.000029039 -0.000020305 -0.000007506 16 1 -0.000022353 0.000018196 -0.000004111 17 8 -0.000014981 -0.000088745 0.000015768 18 6 0.000190410 -0.000055356 -0.000077673 19 1 -0.000039122 -0.000003373 0.000032972 20 1 -0.000072027 0.000011549 0.000019569 21 1 -0.000060910 0.000012154 0.000029465 22 1 -0.000028228 -0.000039394 -0.000065143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002619411 RMS 0.000592133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001908111 RMS 0.000282654 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 13 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.50D-06 DEPred=-9.60D-06 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 9.8768D-01 1.8376D-01 Trust test= 8.85D-01 RLast= 6.13D-02 DXMaxT set to 5.87D-01 ITU= 1 1 0 Eigenvalues --- 0.00014 0.00141 0.00286 0.01483 0.01696 Eigenvalues --- 0.01883 0.01925 0.02170 0.02197 0.02240 Eigenvalues --- 0.02254 0.02356 0.02505 0.04462 0.06245 Eigenvalues --- 0.06439 0.06745 0.07049 0.12606 0.13324 Eigenvalues --- 0.14373 0.15484 0.15741 0.15839 0.16021 Eigenvalues --- 0.16122 0.16147 0.16287 0.16553 0.17082 Eigenvalues --- 0.20684 0.21766 0.22072 0.23395 0.23947 Eigenvalues --- 0.25899 0.27541 0.31641 0.32184 0.33291 Eigenvalues --- 0.34198 0.34541 0.34713 0.34775 0.35035 Eigenvalues --- 0.35413 0.35602 0.35631 0.35901 0.36302 Eigenvalues --- 0.38796 0.41676 0.44311 0.46326 0.47222 Eigenvalues --- 0.47568 0.47761 0.48773 0.906111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.28424330D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82809 0.17191 Iteration 1 RMS(Cart)= 0.00188502 RMS(Int)= 0.00000459 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60294 0.00003 -0.00006 0.00060 0.00054 2.60348 R2 2.29609 0.00009 -0.00004 0.00009 0.00005 2.29613 R3 2.86950 -0.00002 0.00003 -0.00020 -0.00016 2.86934 R4 2.70037 -0.00014 0.00025 -0.00086 -0.00062 2.69975 R5 1.90552 -0.00001 0.00007 -0.00006 0.00000 1.90553 R6 2.64917 0.00001 -0.00001 0.00013 0.00012 2.64929 R7 2.62931 -0.00000 -0.00001 -0.00001 -0.00002 2.62929 R8 2.63761 -0.00003 0.00003 -0.00016 -0.00013 2.63748 R9 2.84770 -0.00003 0.00007 -0.00015 -0.00007 2.84763 R10 2.62623 0.00002 -0.00005 0.00016 0.00011 2.62634 R11 2.04926 0.00000 0.00001 -0.00000 0.00000 2.04926 R12 2.62692 -0.00004 0.00003 -0.00015 -0.00012 2.62680 R13 2.04749 -0.00001 0.00001 -0.00004 -0.00003 2.04746 R14 2.62344 0.00004 -0.00003 0.00015 0.00012 2.62355 R15 2.04684 0.00000 -0.00001 0.00002 0.00002 2.04686 R16 2.04515 -0.00000 0.00002 -0.00005 -0.00003 2.04512 R17 2.06029 -0.00003 0.00003 -0.00013 -0.00010 2.06020 R18 2.06502 0.00003 -0.00007 0.00020 0.00012 2.06515 R19 2.06962 0.00003 0.00000 0.00014 0.00014 2.06976 R20 2.06117 -0.00003 0.00005 -0.00017 -0.00013 2.06105 R21 2.06159 0.00007 -0.00004 0.00029 0.00024 2.06183 R22 2.06206 0.00000 0.00003 -0.00004 -0.00001 2.06205 A1 2.14785 0.00000 -0.00016 0.00032 0.00016 2.14801 A2 2.00792 0.00005 0.00005 -0.00001 0.00004 2.00797 A3 2.12716 -0.00005 0.00010 -0.00032 -0.00022 2.12694 A4 2.16129 0.00003 -0.00066 0.00007 -0.00058 2.16071 A5 2.03722 0.00022 0.00000 -0.00145 -0.00143 2.03579 A6 2.04346 0.00002 -0.00069 0.00068 0.00000 2.04346 A7 2.09494 0.00006 0.00011 0.00026 0.00037 2.09531 A8 2.07925 0.00002 -0.00015 0.00014 -0.00001 2.07924 A9 2.10884 -0.00007 0.00005 -0.00041 -0.00036 2.10848 A10 2.05757 0.00007 -0.00003 0.00036 0.00033 2.05790 A11 2.11815 -0.00010 0.00005 -0.00051 -0.00046 2.11770 A12 2.10746 0.00003 -0.00002 0.00015 0.00013 2.10759 A13 2.11995 -0.00001 -0.00003 -0.00000 -0.00003 2.11991 A14 2.07557 0.00001 0.00002 0.00003 0.00005 2.07562 A15 2.08756 0.00000 0.00001 -0.00003 -0.00002 2.08753 A16 2.09211 -0.00003 0.00007 -0.00028 -0.00021 2.09190 A17 2.09229 -0.00000 -0.00003 -0.00000 -0.00003 2.09225 A18 2.09877 0.00003 -0.00004 0.00029 0.00025 2.09902 A19 2.08765 0.00003 -0.00005 0.00026 0.00021 2.08786 A20 2.10201 0.00001 -0.00002 0.00014 0.00012 2.10213 A21 2.09353 -0.00004 0.00007 -0.00040 -0.00033 2.09320 A22 2.09995 0.00001 0.00000 0.00007 0.00007 2.10002 A23 2.07537 0.00002 -0.00016 0.00043 0.00026 2.07563 A24 2.10784 -0.00004 0.00016 -0.00050 -0.00034 2.10750 A25 1.93208 -0.00001 0.00004 -0.00008 -0.00004 1.93204 A26 1.94326 -0.00002 0.00001 -0.00014 -0.00012 1.94313 A27 1.95559 -0.00000 0.00009 -0.00009 0.00000 1.95559 A28 1.88613 0.00002 0.00005 -0.00003 0.00002 1.88616 A29 1.87230 0.00002 -0.00020 0.00032 0.00012 1.87242 A30 1.87112 0.00000 -0.00001 0.00004 0.00003 1.87115 A31 1.89440 0.00002 -0.00010 0.00051 0.00041 1.89482 A32 1.89458 -0.00001 0.00005 -0.00035 -0.00030 1.89428 A33 1.98786 0.00003 -0.00006 0.00029 0.00023 1.98809 A34 1.87606 -0.00002 0.00000 -0.00017 -0.00016 1.87590 A35 1.90696 0.00002 -0.00006 0.00060 0.00054 1.90750 A36 1.90084 -0.00005 0.00016 -0.00090 -0.00075 1.90009 D1 0.13655 -0.00050 0.00159 0.00200 0.00359 0.14014 D2 2.96405 0.00050 -0.00330 -0.00048 -0.00378 2.96028 D3 -3.02858 -0.00051 0.00118 0.00171 0.00289 -3.02569 D4 -0.20109 0.00050 -0.00371 -0.00076 -0.00447 -0.20556 D5 2.18567 0.00002 -0.00049 0.00202 0.00153 2.18720 D6 -2.06338 0.00001 -0.00051 0.00191 0.00140 -2.06199 D7 0.05729 -0.00003 -0.00031 0.00069 0.00037 0.05766 D8 -0.97916 0.00002 -0.00090 0.00175 0.00085 -0.97832 D9 1.05497 0.00001 -0.00092 0.00164 0.00071 1.05568 D10 -3.10754 -0.00004 -0.00072 0.00041 -0.00031 -3.10785 D11 1.88496 0.00191 -0.00000 0.00000 -0.00000 1.88495 D12 -1.23735 0.00127 -0.00044 0.00061 0.00016 -1.23719 D13 -0.94151 0.00087 0.00478 0.00284 0.00763 -0.93388 D14 2.21937 0.00022 0.00434 0.00344 0.00779 2.22716 D15 3.13459 -0.00036 -0.00009 0.00018 0.00009 3.13468 D16 -0.00705 -0.00040 0.00045 -0.00159 -0.00115 -0.00819 D17 -0.02662 0.00030 0.00036 -0.00043 -0.00008 -0.02669 D18 3.11493 0.00025 0.00089 -0.00220 -0.00131 3.11362 D19 3.13484 0.00033 -0.00011 -0.00029 -0.00041 3.13443 D20 0.00177 0.00039 -0.00011 0.00021 0.00010 0.00187 D21 0.01269 -0.00032 -0.00056 0.00031 -0.00025 0.01244 D22 -3.12039 -0.00026 -0.00056 0.00082 0.00026 -3.12012 D23 0.02252 -0.00011 0.00012 0.00002 0.00014 0.02266 D24 -3.13519 -0.00008 -0.00003 -0.00008 -0.00011 -3.13531 D25 -3.11902 -0.00007 -0.00042 0.00178 0.00136 -3.11766 D26 0.00644 -0.00003 -0.00056 0.00168 0.00111 0.00756 D27 -3.04170 0.00003 0.00198 -0.00062 0.00136 -3.04034 D28 -0.94317 0.00003 0.00208 -0.00080 0.00128 -0.94188 D29 1.15225 0.00002 0.00214 -0.00091 0.00124 1.15349 D30 0.09985 -0.00001 0.00253 -0.00244 0.00009 0.09994 D31 2.19838 -0.00002 0.00263 -0.00262 0.00001 2.19839 D32 -1.98938 -0.00003 0.00269 -0.00273 -0.00003 -1.98942 D33 -0.00432 -0.00006 -0.00039 0.00053 0.00013 -0.00419 D34 3.13122 0.00002 -0.00012 0.00027 0.00015 3.13137 D35 -3.12968 -0.00010 -0.00024 0.00063 0.00038 -3.12930 D36 0.00586 -0.00001 0.00003 0.00037 0.00040 0.00627 D37 -0.01036 0.00005 0.00019 -0.00065 -0.00046 -0.01082 D38 3.13278 0.00010 0.00032 -0.00048 -0.00016 3.13262 D39 3.13730 -0.00003 -0.00008 -0.00039 -0.00047 3.13682 D40 -0.00274 0.00002 0.00004 -0.00022 -0.00018 -0.00292 D41 0.00620 0.00013 0.00028 0.00023 0.00051 0.00671 D42 3.13911 0.00008 0.00027 -0.00028 -0.00000 3.13911 D43 -3.13694 0.00009 0.00015 0.00007 0.00022 -3.13672 D44 -0.00403 0.00003 0.00014 -0.00044 -0.00030 -0.00432 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006401 0.001800 NO RMS Displacement 0.001885 0.001200 NO Predicted change in Energy=-6.287253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572248 -0.638314 0.557918 2 7 0 0.168629 0.367749 1.138440 3 6 0 1.220230 0.139426 2.078143 4 6 0 2.555512 0.336376 1.699094 5 6 0 3.546434 0.108319 2.655143 6 6 0 3.231331 -0.326860 3.936889 7 6 0 1.903384 -0.538791 4.288824 8 6 0 0.900539 -0.300939 3.358676 9 1 0 -0.139104 -0.462061 3.612452 10 1 0 1.647636 -0.885836 5.282489 11 1 0 4.021935 -0.504944 4.656011 12 1 0 4.584514 0.261351 2.381381 13 6 0 2.917229 0.778658 0.304714 14 1 0 3.998950 0.778779 0.168944 15 1 0 2.481232 0.117026 -0.447896 16 1 0 2.562219 1.792271 0.089824 17 8 0 -0.492429 -1.801822 0.898879 18 6 0 -1.531538 -0.185364 -0.528408 19 1 0 -1.325677 -0.757253 -1.434001 20 1 0 -2.548829 -0.423895 -0.214295 21 1 0 -1.472696 0.880619 -0.754034 22 1 0 0.149838 1.265504 0.679667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377703 0.000000 3 C 2.475669 1.428649 0.000000 4 C 3.469176 2.452046 1.401943 0.000000 5 C 4.681811 3.711773 2.396899 1.395696 0.000000 6 C 5.097220 4.206416 2.777928 2.429885 1.389799 7 C 4.478651 3.708922 2.411180 2.810319 2.405677 8 C 3.182321 2.431519 1.391363 2.428852 2.768251 9 H 3.090122 2.627550 2.136278 3.399912 3.850321 10 H 5.225966 4.575159 3.391412 3.893426 3.390682 11 H 6.157813 5.289883 3.861368 3.406108 2.146081 12 H 5.543158 4.588710 3.380122 2.141960 1.084423 13 C 3.774701 2.901508 2.536429 1.506900 2.523840 14 H 4.801594 3.972434 3.431486 2.149556 2.614474 15 H 3.302414 2.815574 2.823385 2.159444 3.280791 16 H 3.993962 2.976261 2.913115 2.170121 3.222613 17 O 1.215062 2.280663 2.844698 3.808172 4.800575 18 C 1.518390 2.444358 3.804185 4.683797 6.000588 19 H 2.132966 3.180571 4.429541 5.106460 6.419329 20 H 2.132877 3.137064 4.447293 5.503941 6.757896 21 H 2.199814 2.557038 3.977743 4.747683 6.116421 22 H 2.039792 1.008360 2.090341 2.773045 4.096151 6 7 8 9 10 6 C 0.000000 7 C 1.390042 0.000000 8 C 2.401582 1.388325 0.000000 9 H 3.388713 2.152934 1.082229 0.000000 10 H 2.152019 1.083152 2.145068 2.482147 0.000000 11 H 1.083469 2.150402 3.386415 4.290116 2.484924 12 H 2.143991 3.386299 3.852655 4.934717 4.284590 13 C 3.809661 4.317023 3.815659 4.671369 5.400060 14 H 4.001135 4.806329 4.576062 5.524575 5.869239 15 H 4.470573 4.816692 4.142859 4.867025 5.876898 16 H 4.442784 4.847630 4.222334 4.978761 5.913754 17 O 5.027067 4.338997 3.200565 3.046848 4.963361 18 C 6.530223 5.926999 4.586696 4.377460 6.660656 19 H 7.056771 6.574594 5.304151 5.192474 7.346317 20 H 7.117021 6.333520 4.967835 4.522414 6.930970 21 H 6.752083 6.232420 4.893129 4.758935 7.021143 22 H 4.758226 4.399593 3.192865 3.416021 5.296946 11 12 13 14 15 11 H 0.000000 12 H 2.465287 0.000000 13 C 4.669238 2.712931 0.000000 14 H 4.667144 2.346379 1.090209 0.000000 15 H 5.367539 3.528376 1.092828 1.766884 0.000000 16 H 5.315827 3.418278 1.095272 1.760006 1.761291 17 O 6.014766 5.677133 4.317137 5.231137 3.786613 18 C 7.604038 6.787674 4.627630 5.657047 4.024953 19 H 8.108567 7.108098 4.835742 5.768924 4.028563 20 H 8.179327 7.621790 5.620792 6.668337 5.064453 21 H 7.834496 6.848658 4.516944 5.549880 4.038606 22 H 5.825713 4.854947 2.834794 3.913235 2.832983 16 17 18 19 20 16 H 0.000000 17 O 4.785702 0.000000 18 C 4.588257 2.393707 0.000000 19 H 4.892632 2.688448 1.090658 0.000000 20 H 5.579130 2.714152 1.091075 1.759236 0.000000 21 H 4.221817 3.299778 1.091187 1.779493 1.775145 22 H 2.538696 3.141504 2.528139 3.276626 3.306969 21 22 21 H 0.000000 22 H 2.199147 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0900309 0.7662473 0.6153255 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.9594465806 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.15D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.001095 0.000692 0.001295 Rot= 1.000000 0.000020 -0.000078 0.000060 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725454791 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001300365 0.000124816 0.001483898 2 7 0.001942975 0.000685074 -0.002033565 3 6 -0.000577632 -0.002608533 -0.000040172 4 6 -0.000084704 0.001756763 0.000599493 5 6 -0.000002491 0.000006578 -0.000009360 6 6 -0.000017004 -0.000009385 -0.000005066 7 6 0.000011473 0.000000600 0.000003783 8 6 0.000022187 0.000000162 0.000011761 9 1 -0.000003669 0.000004240 0.000004167 10 1 -0.000003365 0.000000950 -0.000000742 11 1 0.000002714 0.000004219 -0.000001317 12 1 0.000000785 0.000000852 -0.000001504 13 6 0.000002464 0.000016970 -0.000015892 14 1 0.000001456 0.000000034 -0.000004391 15 1 -0.000002507 0.000002058 0.000010963 16 1 0.000004776 -0.000008834 -0.000011046 17 8 0.000010885 0.000017549 0.000006663 18 6 0.000011984 -0.000011238 0.000004246 19 1 -0.000003106 -0.000002478 0.000007475 20 1 -0.000009936 -0.000000249 -0.000001080 21 1 -0.000006660 0.000010635 -0.000001709 22 1 -0.000000260 0.000009216 -0.000006604 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608533 RMS 0.000588841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001943399 RMS 0.000286005 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 13 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.07D-07 DEPred=-6.29D-07 R= 9.66D-01 Trust test= 9.66D-01 RLast= 1.41D-02 DXMaxT set to 5.87D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00014 0.00141 0.00310 0.01525 0.01703 Eigenvalues --- 0.01871 0.01920 0.02175 0.02197 0.02241 Eigenvalues --- 0.02246 0.02358 0.02507 0.04458 0.06238 Eigenvalues --- 0.06385 0.06746 0.07005 0.12577 0.13447 Eigenvalues --- 0.14330 0.15486 0.15737 0.15880 0.16026 Eigenvalues --- 0.16091 0.16179 0.16284 0.16549 0.16910 Eigenvalues --- 0.20686 0.21796 0.22067 0.22922 0.23825 Eigenvalues --- 0.25876 0.27214 0.31656 0.32644 0.33323 Eigenvalues --- 0.34149 0.34569 0.34733 0.34763 0.35103 Eigenvalues --- 0.35415 0.35599 0.35640 0.35859 0.36314 Eigenvalues --- 0.38926 0.41778 0.44169 0.46414 0.47254 Eigenvalues --- 0.47593 0.47811 0.48819 0.910061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.54758326D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88745 0.11047 0.00209 Iteration 1 RMS(Cart)= 0.00044113 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60348 -0.00003 -0.00006 -0.00005 -0.00012 2.60337 R2 2.29613 -0.00001 -0.00001 0.00002 0.00001 2.29615 R3 2.86934 -0.00000 0.00002 -0.00002 -0.00001 2.86933 R4 2.69975 0.00001 0.00007 -0.00003 0.00004 2.69980 R5 1.90553 0.00001 0.00000 0.00002 0.00002 1.90555 R6 2.64929 0.00001 -0.00001 0.00004 0.00003 2.64932 R7 2.62929 0.00001 0.00000 0.00001 0.00001 2.62930 R8 2.63748 -0.00002 0.00001 -0.00006 -0.00004 2.63744 R9 2.84763 0.00002 0.00001 0.00006 0.00007 2.84770 R10 2.62634 -0.00000 -0.00001 0.00002 0.00000 2.62634 R11 2.04926 0.00000 -0.00000 0.00000 0.00000 2.04926 R12 2.62680 -0.00001 0.00001 -0.00005 -0.00003 2.62677 R13 2.04746 0.00000 0.00000 -0.00000 0.00000 2.04746 R14 2.62355 0.00000 -0.00001 0.00002 0.00001 2.62356 R15 2.04686 0.00000 -0.00000 0.00000 0.00000 2.04686 R16 2.04512 0.00000 0.00000 0.00001 0.00001 2.04513 R17 2.06020 0.00000 0.00001 -0.00001 0.00000 2.06020 R18 2.06515 -0.00001 -0.00001 -0.00001 -0.00002 2.06512 R19 2.06976 -0.00001 -0.00002 -0.00001 -0.00002 2.06974 R20 2.06105 -0.00000 0.00001 -0.00003 -0.00001 2.06103 R21 2.06183 0.00001 -0.00003 0.00005 0.00002 2.06186 R22 2.06205 0.00001 0.00000 0.00003 0.00003 2.06208 A1 2.14801 -0.00003 -0.00002 -0.00008 -0.00010 2.14791 A2 2.00797 0.00003 -0.00000 0.00012 0.00012 2.00808 A3 2.12694 0.00000 0.00003 -0.00004 -0.00001 2.12693 A4 2.16071 0.00008 0.00006 -0.00014 -0.00008 2.16063 A5 2.03579 0.00028 0.00016 0.00000 0.00016 2.03595 A6 2.04346 -0.00007 -0.00001 0.00015 0.00014 2.04361 A7 2.09531 0.00001 -0.00004 0.00006 0.00002 2.09533 A8 2.07924 0.00002 -0.00000 0.00005 0.00005 2.07929 A9 2.10848 -0.00001 0.00004 -0.00012 -0.00007 2.10840 A10 2.05790 0.00001 -0.00004 0.00010 0.00006 2.05796 A11 2.11770 -0.00001 0.00005 -0.00012 -0.00007 2.11763 A12 2.10759 -0.00000 -0.00001 0.00002 0.00001 2.10760 A13 2.11991 -0.00000 0.00000 -0.00003 -0.00002 2.11989 A14 2.07562 -0.00000 -0.00001 0.00002 0.00001 2.07564 A15 2.08753 0.00000 0.00000 0.00001 0.00001 2.08754 A16 2.09190 0.00001 0.00002 -0.00001 0.00001 2.09191 A17 2.09225 -0.00001 0.00000 -0.00004 -0.00003 2.09222 A18 2.09902 0.00000 -0.00003 0.00005 0.00003 2.09904 A19 2.08786 -0.00000 -0.00002 0.00002 -0.00001 2.08785 A20 2.10213 0.00000 -0.00001 0.00005 0.00004 2.10217 A21 2.09320 -0.00000 0.00004 -0.00007 -0.00003 2.09317 A22 2.10002 0.00000 -0.00001 0.00004 0.00004 2.10005 A23 2.07563 -0.00000 -0.00003 0.00003 -0.00000 2.07563 A24 2.10750 -0.00000 0.00004 -0.00007 -0.00003 2.10746 A25 1.93204 0.00001 0.00000 0.00004 0.00004 1.93208 A26 1.94313 -0.00002 0.00001 -0.00014 -0.00013 1.94301 A27 1.95559 0.00002 0.00000 0.00010 0.00010 1.95569 A28 1.88616 0.00000 -0.00000 0.00001 0.00001 1.88616 A29 1.87242 -0.00001 -0.00002 0.00002 0.00001 1.87243 A30 1.87115 -0.00000 -0.00000 -0.00003 -0.00003 1.87112 A31 1.89482 -0.00001 -0.00005 0.00004 -0.00000 1.89481 A32 1.89428 0.00000 0.00003 -0.00004 -0.00001 1.89427 A33 1.98809 0.00001 -0.00003 0.00008 0.00005 1.98814 A34 1.87590 -0.00000 0.00002 -0.00006 -0.00004 1.87586 A35 1.90750 0.00000 -0.00006 0.00010 0.00004 1.90754 A36 1.90009 -0.00001 0.00009 -0.00013 -0.00005 1.90005 D1 0.14014 -0.00052 -0.00038 -0.00033 -0.00071 0.13943 D2 2.96028 0.00051 0.00038 -0.00025 0.00014 2.96041 D3 -3.02569 -0.00052 -0.00031 -0.00036 -0.00067 -3.02637 D4 -0.20556 0.00051 0.00046 -0.00028 0.00018 -0.20538 D5 2.18720 0.00000 -0.00018 -0.00016 -0.00034 2.18686 D6 -2.06199 -0.00000 -0.00016 -0.00023 -0.00039 -2.06238 D7 0.05766 -0.00000 -0.00005 -0.00038 -0.00042 0.05724 D8 -0.97832 0.00000 -0.00011 -0.00020 -0.00030 -0.97862 D9 1.05568 -0.00000 -0.00009 -0.00027 -0.00036 1.05533 D10 -3.10785 -0.00000 0.00003 -0.00041 -0.00039 -3.10824 D11 1.88495 0.00194 0.00000 0.00000 0.00000 1.88496 D12 -1.23719 0.00129 -0.00002 -0.00003 -0.00005 -1.23724 D13 -0.93388 0.00085 -0.00080 -0.00005 -0.00085 -0.93473 D14 2.22716 0.00020 -0.00082 -0.00008 -0.00090 2.22625 D15 3.13468 -0.00036 -0.00001 0.00003 0.00002 3.13470 D16 -0.00819 -0.00038 0.00013 -0.00017 -0.00003 -0.00823 D17 -0.02669 0.00030 0.00001 0.00006 0.00008 -0.02662 D18 3.11362 0.00028 0.00016 -0.00014 0.00002 3.11364 D19 3.13443 0.00034 0.00004 -0.00013 -0.00009 3.13434 D20 0.00187 0.00039 -0.00001 -0.00005 -0.00007 0.00180 D21 0.01244 -0.00031 0.00002 -0.00016 -0.00014 0.01230 D22 -3.12012 -0.00027 -0.00004 -0.00008 -0.00012 -3.12024 D23 0.02266 -0.00011 -0.00001 0.00007 0.00005 0.02272 D24 -3.13531 -0.00007 0.00001 0.00001 0.00003 -3.13528 D25 -3.11766 -0.00009 -0.00016 0.00027 0.00011 -3.11755 D26 0.00756 -0.00005 -0.00013 0.00021 0.00008 0.00764 D27 -3.04034 0.00001 -0.00013 0.00010 -0.00003 -3.04037 D28 -0.94188 0.00001 -0.00012 0.00004 -0.00008 -0.94196 D29 1.15349 0.00001 -0.00011 -0.00002 -0.00014 1.15335 D30 0.09994 -0.00001 0.00002 -0.00011 -0.00009 0.09985 D31 2.19839 -0.00001 0.00003 -0.00016 -0.00013 2.19826 D32 -1.98942 -0.00002 0.00004 -0.00023 -0.00019 -1.98961 D33 -0.00419 -0.00007 -0.00002 -0.00010 -0.00012 -0.00431 D34 3.13137 0.00002 -0.00002 0.00004 0.00003 3.13140 D35 -3.12930 -0.00011 -0.00005 -0.00004 -0.00009 -3.12939 D36 0.00627 -0.00002 -0.00004 0.00010 0.00005 0.00632 D37 -0.01082 0.00006 0.00005 -0.00000 0.00005 -0.01077 D38 3.13262 0.00010 0.00002 0.00006 0.00008 3.13271 D39 3.13682 -0.00002 0.00005 -0.00015 -0.00009 3.13673 D40 -0.00292 0.00002 0.00002 -0.00008 -0.00006 -0.00298 D41 0.00671 0.00012 -0.00005 0.00013 0.00008 0.00679 D42 3.13911 0.00008 0.00000 0.00005 0.00005 3.13916 D43 -3.13672 0.00008 -0.00002 0.00007 0.00004 -3.13668 D44 -0.00432 0.00004 0.00004 -0.00001 0.00002 -0.00430 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002130 0.001800 NO RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-2.872364D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571970 -0.638218 0.557652 2 7 0 0.168803 0.367851 1.138150 3 6 0 1.220301 0.139494 2.077996 4 6 0 2.555661 0.336356 1.699122 5 6 0 3.546482 0.108263 2.655235 6 6 0 3.231231 -0.326951 3.936934 7 6 0 1.903253 -0.538735 4.288771 8 6 0 0.900502 -0.300760 3.358546 9 1 0 -0.139179 -0.461730 3.612293 10 1 0 1.647354 -0.885729 5.282415 11 1 0 4.021778 -0.505039 4.656119 12 1 0 4.584593 0.261262 2.381572 13 6 0 2.917509 0.778551 0.304708 14 1 0 3.999239 0.778674 0.168990 15 1 0 2.481562 0.116772 -0.447785 16 1 0 2.562476 1.792091 0.089580 17 8 0 -0.491572 -1.801780 0.898318 18 6 0 -1.531852 -0.185407 -0.528205 19 1 0 -1.325904 -0.756795 -1.434087 20 1 0 -2.548911 -0.424744 -0.213907 21 1 0 -1.473823 0.880731 -0.753394 22 1 0 0.149555 1.265842 0.679831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377642 0.000000 3 C 2.475584 1.428672 0.000000 4 C 3.469124 2.452095 1.401958 0.000000 5 C 4.681745 3.711826 2.396936 1.395674 0.000000 6 C 5.097134 4.206472 2.777961 2.429851 1.389801 7 C 4.478601 3.708993 2.411212 2.810285 2.405671 8 C 3.182303 2.431580 1.391367 2.428817 2.768241 9 H 3.090192 2.627630 2.136287 3.399901 3.850319 10 H 5.225901 4.575206 3.391424 3.893392 3.390691 11 H 6.157734 5.289940 3.861401 3.406065 2.146062 12 H 5.543093 4.588753 3.380155 2.141948 1.084423 13 C 3.774610 2.901497 2.536427 1.506938 2.523860 14 H 4.801520 3.972441 3.431524 2.149621 2.614547 15 H 3.302267 2.815507 2.823272 2.159379 3.280680 16 H 3.993775 2.976176 2.913127 2.170216 3.222752 17 O 1.215070 2.280551 2.844415 3.807695 4.800094 18 C 1.518386 2.444394 3.804233 4.684120 6.000834 19 H 2.132957 3.180469 4.429585 5.106714 6.419582 20 H 2.132879 3.137234 4.447262 5.504144 6.757950 21 H 2.199860 2.557187 3.978002 4.748465 6.117101 22 H 2.039846 1.008372 2.090460 2.773489 4.096502 6 7 8 9 10 6 C 0.000000 7 C 1.390025 0.000000 8 C 2.401566 1.388330 0.000000 9 H 3.388691 2.152924 1.082237 0.000000 10 H 2.152027 1.083152 2.145053 2.482093 0.000000 11 H 1.083470 2.150403 3.386413 4.290107 2.484967 12 H 2.144000 3.386295 3.852645 4.934715 4.284607 13 C 3.809676 4.317027 3.815646 4.671377 5.400064 14 H 4.001206 4.806384 4.576092 5.524622 5.869303 15 H 4.470421 4.816544 4.142733 4.866948 5.876743 16 H 4.442939 4.847735 4.222359 4.978770 5.913857 17 O 5.026686 4.338852 3.200570 3.047224 4.963311 18 C 6.530273 5.926891 4.586554 4.377170 6.660413 19 H 7.056920 6.574657 5.304167 5.192430 7.346311 20 H 7.116818 6.333156 4.967519 4.521944 6.930419 21 H 6.752422 6.232411 4.892993 4.758434 7.020905 22 H 4.758408 4.399591 3.192754 3.415729 5.296833 11 12 13 14 15 11 H 0.000000 12 H 2.465268 0.000000 13 C 4.669240 2.712954 0.000000 14 H 4.667200 2.346459 1.090211 0.000000 15 H 5.367379 3.528297 1.092816 1.766882 0.000000 16 H 5.315981 3.418424 1.095259 1.760003 1.761251 17 O 6.014394 5.676587 4.316517 5.230492 3.785810 18 C 7.604091 6.788019 4.628150 5.657605 4.025577 19 H 8.108743 7.108422 4.836037 5.769287 4.028984 20 H 8.179093 7.621941 5.621266 6.668815 5.064937 21 H 7.834847 6.849536 4.518165 5.551182 4.040062 22 H 5.825891 4.855374 2.835443 3.913867 2.833749 16 17 18 19 20 16 H 0.000000 17 O 4.785099 0.000000 18 C 4.588646 2.393703 0.000000 19 H 4.892636 2.688535 1.090652 0.000000 20 H 5.579671 2.714022 1.091088 1.759216 0.000000 21 H 4.222900 3.299823 1.091204 1.779527 1.775140 22 H 2.539197 3.141510 2.528360 3.276689 3.307350 21 22 21 H 0.000000 22 H 2.199500 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0900902 0.7662344 0.6153528 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.9615414443 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.15D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000315 0.000060 -0.000241 Rot= 1.000000 -0.000013 0.000019 -0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725454821 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001305956 0.000101320 0.001480576 2 7 0.001951950 0.000713998 -0.002008974 3 6 -0.000552219 -0.002594498 -0.000034472 4 6 -0.000100421 0.001773265 0.000557796 5 6 -0.000000796 -0.000000396 -0.000003001 6 6 -0.000001510 0.000001624 -0.000001000 7 6 -0.000001222 0.000002734 0.000002159 8 6 0.000006823 -0.000002792 0.000003228 9 1 -0.000000739 0.000002317 0.000001862 10 1 -0.000000132 0.000000877 -0.000000266 11 1 0.000000608 0.000000037 -0.000000146 12 1 -0.000000034 -0.000000155 -0.000001305 13 6 0.000001736 0.000001564 -0.000002340 14 1 0.000000892 -0.000001331 -0.000000721 15 1 -0.000001906 -0.000000749 0.000001260 16 1 0.000001108 -0.000003180 -0.000002856 17 8 -0.000000878 0.000006277 0.000000172 18 6 0.000002539 0.000000055 0.000006934 19 1 -0.000000547 -0.000001133 0.000001407 20 1 -0.000000353 0.000000157 0.000000242 21 1 -0.000000146 0.000000175 -0.000000484 22 1 0.000001203 -0.000000166 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594498 RMS 0.000587332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001938818 RMS 0.000285195 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 13 out of 41 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= -3.06D-08 DEPred=-2.87D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.94D-03 DXMaxT set to 5.87D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00014 0.00142 0.00312 0.01526 0.01707 Eigenvalues --- 0.01885 0.01943 0.02167 0.02197 0.02242 Eigenvalues --- 0.02280 0.02363 0.02507 0.04455 0.06250 Eigenvalues --- 0.06408 0.06749 0.06939 0.12473 0.13424 Eigenvalues --- 0.14340 0.15488 0.15730 0.15765 0.15911 Eigenvalues --- 0.16028 0.16129 0.16283 0.16564 0.16780 Eigenvalues --- 0.20667 0.21798 0.22081 0.22518 0.23809 Eigenvalues --- 0.25851 0.26474 0.31916 0.33055 0.33345 Eigenvalues --- 0.34193 0.34663 0.34723 0.34765 0.35080 Eigenvalues --- 0.35426 0.35599 0.35644 0.35863 0.36288 Eigenvalues --- 0.38922 0.41725 0.43680 0.46456 0.47229 Eigenvalues --- 0.47526 0.47674 0.48797 0.906231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-9.16005526D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18022 -0.18412 -0.00141 0.00530 Iteration 1 RMS(Cart)= 0.00006332 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60337 -0.00000 -0.00002 0.00002 -0.00000 2.60336 R2 2.29615 -0.00001 0.00000 -0.00001 -0.00001 2.29614 R3 2.86933 -0.00001 0.00000 -0.00002 -0.00002 2.86931 R4 2.69980 -0.00000 0.00002 -0.00003 -0.00001 2.69979 R5 1.90555 -0.00000 0.00001 -0.00001 -0.00000 1.90555 R6 2.64932 0.00000 0.00000 0.00000 0.00001 2.64933 R7 2.62930 0.00000 0.00000 0.00001 0.00001 2.62931 R8 2.63744 -0.00000 -0.00001 -0.00001 -0.00001 2.63743 R9 2.84770 0.00000 0.00002 -0.00000 0.00001 2.84771 R10 2.62634 0.00000 -0.00000 0.00000 0.00000 2.62635 R11 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R12 2.62677 0.00000 -0.00000 0.00000 -0.00000 2.62676 R13 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R14 2.62356 -0.00000 0.00000 -0.00000 -0.00000 2.62356 R15 2.04686 -0.00000 -0.00000 -0.00000 -0.00000 2.04686 R16 2.04513 0.00000 0.00000 0.00000 0.00000 2.04513 R17 2.06020 0.00000 0.00000 -0.00000 0.00000 2.06020 R18 2.06512 -0.00000 -0.00001 0.00000 -0.00000 2.06512 R19 2.06974 -0.00000 -0.00000 0.00000 -0.00000 2.06974 R20 2.06103 -0.00000 -0.00000 0.00000 0.00000 2.06103 R21 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R22 2.06208 0.00000 0.00001 -0.00001 0.00000 2.06208 A1 2.14791 -0.00000 -0.00002 0.00002 -0.00001 2.14791 A2 2.00808 0.00000 0.00002 -0.00002 0.00001 2.00809 A3 2.12693 0.00000 0.00000 -0.00000 -0.00000 2.12693 A4 2.16063 0.00009 -0.00003 0.00003 -0.00001 2.16062 A5 2.03595 0.00027 0.00003 -0.00002 0.00001 2.03596 A6 2.04361 -0.00008 0.00000 -0.00000 0.00000 2.04361 A7 2.09533 0.00000 0.00001 0.00000 0.00001 2.09534 A8 2.07929 0.00000 0.00000 0.00001 0.00001 2.07930 A9 2.10840 0.00001 -0.00001 -0.00001 -0.00002 2.10838 A10 2.05796 -0.00000 0.00001 0.00000 0.00001 2.05797 A11 2.11763 0.00000 -0.00001 0.00000 -0.00001 2.11762 A12 2.10760 0.00000 0.00000 -0.00001 -0.00001 2.10759 A13 2.11989 0.00000 -0.00001 0.00000 -0.00000 2.11989 A14 2.07564 -0.00000 0.00000 -0.00001 -0.00001 2.07563 A15 2.08754 0.00000 0.00000 0.00000 0.00001 2.08755 A16 2.09191 0.00000 0.00000 -0.00001 -0.00000 2.09191 A17 2.09222 -0.00000 -0.00001 0.00000 -0.00000 2.09222 A18 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09905 A19 2.08785 -0.00000 -0.00000 0.00000 -0.00000 2.08784 A20 2.10217 0.00000 0.00001 0.00000 0.00001 2.10218 A21 2.09317 0.00000 -0.00000 -0.00000 -0.00001 2.09316 A22 2.10005 -0.00000 0.00001 0.00001 0.00001 2.10007 A23 2.07563 0.00000 -0.00001 0.00001 0.00000 2.07563 A24 2.10746 0.00000 0.00000 -0.00002 -0.00002 2.10745 A25 1.93208 0.00000 0.00001 -0.00000 0.00000 1.93209 A26 1.94301 -0.00000 -0.00002 0.00000 -0.00002 1.94299 A27 1.95569 0.00000 0.00002 -0.00000 0.00002 1.95571 A28 1.88616 0.00000 0.00000 0.00001 0.00001 1.88618 A29 1.87243 -0.00000 -0.00001 0.00001 -0.00000 1.87243 A30 1.87112 -0.00000 -0.00001 -0.00001 -0.00001 1.87111 A31 1.89481 -0.00000 -0.00001 -0.00001 -0.00001 1.89480 A32 1.89427 0.00000 0.00000 -0.00000 0.00000 1.89427 A33 1.98814 0.00000 0.00001 0.00001 0.00001 1.98815 A34 1.87586 -0.00000 -0.00001 -0.00000 -0.00001 1.87585 A35 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A36 1.90005 0.00000 -0.00000 0.00001 0.00001 1.90005 D1 0.13943 -0.00051 -0.00009 0.00006 -0.00004 0.13940 D2 2.96041 0.00051 -0.00006 0.00005 -0.00001 2.96040 D3 -3.02637 -0.00051 -0.00010 0.00006 -0.00003 -3.02640 D4 -0.20538 0.00051 -0.00007 0.00006 -0.00001 -0.20539 D5 2.18686 0.00000 -0.00008 -0.00007 -0.00016 2.18670 D6 -2.06238 -0.00000 -0.00009 -0.00008 -0.00017 -2.06255 D7 0.05724 0.00000 -0.00009 -0.00007 -0.00016 0.05708 D8 -0.97862 0.00000 -0.00009 -0.00007 -0.00015 -0.97877 D9 1.05533 -0.00000 -0.00010 -0.00007 -0.00017 1.05516 D10 -3.10824 0.00000 -0.00009 -0.00006 -0.00015 -3.10839 D11 1.88496 0.00194 0.00000 0.00000 0.00000 1.88496 D12 -1.23724 0.00129 -0.00002 0.00003 0.00000 -1.23724 D13 -0.93473 0.00085 -0.00004 0.00001 -0.00003 -0.93476 D14 2.22625 0.00020 -0.00006 0.00003 -0.00002 2.22623 D15 3.13470 -0.00036 0.00000 -0.00003 -0.00002 3.13467 D16 -0.00823 -0.00038 0.00001 -0.00002 -0.00001 -0.00823 D17 -0.02662 0.00030 0.00003 -0.00005 -0.00003 -0.02664 D18 3.11364 0.00028 0.00004 -0.00004 -0.00001 3.11363 D19 3.13434 0.00035 -0.00002 0.00005 0.00003 3.13437 D20 0.00180 0.00039 -0.00002 0.00000 -0.00001 0.00179 D21 0.01230 -0.00031 -0.00004 0.00007 0.00003 0.01232 D22 -3.12024 -0.00027 -0.00004 0.00003 -0.00001 -3.12025 D23 0.02272 -0.00012 0.00001 -0.00001 0.00001 0.02272 D24 -3.13528 -0.00007 0.00000 0.00002 0.00002 -3.13525 D25 -3.11755 -0.00009 0.00000 -0.00001 -0.00001 -3.11756 D26 0.00764 -0.00005 -0.00001 0.00001 0.00001 0.00765 D27 -3.04037 0.00001 0.00005 -0.00001 0.00004 -3.04033 D28 -0.94196 0.00001 0.00005 -0.00000 0.00005 -0.94192 D29 1.15335 0.00001 0.00004 -0.00001 0.00003 1.15338 D30 0.09985 -0.00001 0.00006 -0.00000 0.00006 0.09991 D31 2.19826 -0.00001 0.00006 0.00001 0.00006 2.19832 D32 -1.98961 -0.00001 0.00005 -0.00000 0.00004 -1.98957 D33 -0.00431 -0.00006 -0.00003 0.00004 0.00001 -0.00430 D34 3.13140 0.00002 0.00000 -0.00001 -0.00000 3.13140 D35 -3.12939 -0.00010 -0.00003 0.00002 -0.00001 -3.12940 D36 0.00632 -0.00002 0.00001 -0.00003 -0.00002 0.00630 D37 -0.01077 0.00006 0.00002 -0.00002 -0.00000 -0.01077 D38 3.13271 0.00010 0.00003 -0.00005 -0.00003 3.13268 D39 3.13673 -0.00002 -0.00002 0.00003 0.00001 3.13674 D40 -0.00298 0.00002 -0.00001 -0.00000 -0.00001 -0.00299 D41 0.00679 0.00012 0.00002 -0.00003 -0.00001 0.00678 D42 3.13916 0.00008 0.00002 0.00001 0.00003 3.13919 D43 -3.13668 0.00008 0.00001 -0.00000 0.00001 -3.13667 D44 -0.00430 0.00004 0.00001 0.00004 0.00005 -0.00426 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-2.865585D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3776 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2151 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5184 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4287 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0084 -DE/DX = 0.0 ! ! R6 R(3,4) 1.402 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3914 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3957 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5069 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3898 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0844 -DE/DX = 0.0 ! ! R12 R(6,7) 1.39 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3883 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0928 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0953 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0907 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0911 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.0663 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.0545 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.8642 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.795 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 116.6514 -DE/DX = 0.0003 ! ! A6 A(3,2,22) 117.0901 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 120.0535 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.1345 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.8025 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9122 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.3314 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.7564 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4607 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.9252 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6075 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.8576 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.8753 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.2663 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.6249 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.4454 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.9297 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.3243 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.9248 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.7488 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.7003 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.3261 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.0527 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.0693 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.2822 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.2072 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5648 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5337 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.9119 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.479 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.2939 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.8646 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 7.9888 -DE/DX = -0.0005 ! ! D2 D(17,1,2,22) 169.6191 -DE/DX = 0.0005 ! ! D3 D(18,1,2,3) -173.398 -DE/DX = -0.0005 ! ! D4 D(18,1,2,22) -11.7677 -DE/DX = 0.0005 ! ! D5 D(2,1,18,19) 125.2977 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -118.1658 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 3.2794 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -56.0707 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 60.4658 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -178.089 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 108.0 -DE/DX = 0.0019 ! ! D12 D(1,2,3,8) -70.8887 -DE/DX = 0.0013 ! ! D13 D(22,2,3,4) -53.5563 -DE/DX = 0.0008 ! ! D14 D(22,2,3,8) 127.5549 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) 179.605 -DE/DX = -0.0004 ! ! D16 D(2,3,4,13) -0.4715 -DE/DX = -0.0004 ! ! D17 D(8,3,4,5) -1.5251 -DE/DX = 0.0003 ! ! D18 D(8,3,4,13) 178.3985 -DE/DX = 0.0003 ! ! D19 D(2,3,8,7) 179.5847 -DE/DX = 0.0003 ! ! D20 D(2,3,8,9) 0.1033 -DE/DX = 0.0004 ! ! D21 D(4,3,8,7) 0.7045 -DE/DX = -0.0003 ! ! D22 D(4,3,8,9) -178.7769 -DE/DX = -0.0003 ! ! D23 D(3,4,5,6) 1.3015 -DE/DX = -0.0001 ! ! D24 D(3,4,5,12) -179.6383 -DE/DX = -0.0001 ! ! D25 D(13,4,5,6) -178.6225 -DE/DX = -0.0001 ! ! D26 D(13,4,5,12) 0.4377 -DE/DX = -0.0001 ! ! D27 D(3,4,13,14) -174.2002 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -53.9704 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 66.0823 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 5.7212 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 125.951 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -113.9963 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.2468 -DE/DX = -0.0001 ! ! D34 D(4,5,6,11) 179.4161 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -179.3008 -DE/DX = -0.0001 ! ! D36 D(12,5,6,11) 0.3621 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.6171 -DE/DX = 0.0001 ! ! D38 D(5,6,7,10) 179.4908 -DE/DX = 0.0001 ! ! D39 D(11,6,7,8) 179.7214 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) -0.1707 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.3891 -DE/DX = 0.0001 ! ! D42 D(6,7,8,9) 179.8608 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) -179.7183 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) -0.2465 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03030275 RMS(Int)= 0.01151481 Iteration 2 RMS(Cart)= 0.00060410 RMS(Int)= 0.01150805 Iteration 3 RMS(Cart)= 0.00000784 RMS(Int)= 0.01150805 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01150805 Iteration 1 RMS(Cart)= 0.01647433 RMS(Int)= 0.00630931 Iteration 2 RMS(Cart)= 0.00899735 RMS(Int)= 0.00704833 Iteration 3 RMS(Cart)= 0.00492600 RMS(Int)= 0.00796641 Iteration 4 RMS(Cart)= 0.00270082 RMS(Int)= 0.00857615 Iteration 5 RMS(Cart)= 0.00148200 RMS(Int)= 0.00893578 Iteration 6 RMS(Cart)= 0.00081357 RMS(Int)= 0.00913979 Iteration 7 RMS(Cart)= 0.00044674 RMS(Int)= 0.00925365 Iteration 8 RMS(Cart)= 0.00024534 RMS(Int)= 0.00931671 Iteration 9 RMS(Cart)= 0.00013474 RMS(Int)= 0.00935151 Iteration 10 RMS(Cart)= 0.00007401 RMS(Int)= 0.00937066 Iteration 11 RMS(Cart)= 0.00004065 RMS(Int)= 0.00938120 Iteration 12 RMS(Cart)= 0.00002233 RMS(Int)= 0.00938699 Iteration 13 RMS(Cart)= 0.00001226 RMS(Int)= 0.00939017 Iteration 14 RMS(Cart)= 0.00000674 RMS(Int)= 0.00939192 Iteration 15 RMS(Cart)= 0.00000370 RMS(Int)= 0.00939288 Iteration 16 RMS(Cart)= 0.00000203 RMS(Int)= 0.00939341 Iteration 17 RMS(Cart)= 0.00000112 RMS(Int)= 0.00939370 Iteration 18 RMS(Cart)= 0.00000061 RMS(Int)= 0.00939386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615143 -0.648611 0.574768 2 7 0 0.210551 0.331972 1.080486 3 6 0 1.247391 0.094298 2.034219 4 6 0 2.585173 0.338757 1.692804 5 6 0 3.557963 0.133409 2.672317 6 6 0 3.223137 -0.314760 3.944483 7 6 0 1.892391 -0.557095 4.264737 8 6 0 0.906756 -0.342106 3.310819 9 1 0 -0.135278 -0.521305 3.541839 10 1 0 1.620718 -0.907140 5.253121 11 1 0 4.000182 -0.473154 4.682794 12 1 0 4.597782 0.317876 2.425592 13 6 0 2.968666 0.804833 0.311974 14 1 0 4.053070 0.841196 0.204764 15 1 0 2.574230 0.135951 -0.457078 16 1 0 2.586487 1.808257 0.095772 17 8 0 -0.599824 -1.797716 0.970190 18 6 0 -1.580784 -0.184193 -0.501029 19 1 0 -1.444773 -0.810818 -1.383700 20 1 0 -2.600015 -0.339272 -0.142721 21 1 0 -1.460522 0.863994 -0.780663 22 1 0 0.218930 1.225626 0.613364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378066 0.000000 3 C 2.480110 1.428682 0.000000 4 C 3.530853 2.452307 1.402136 0.000000 5 C 4.735619 3.711943 2.397382 1.395684 0.000000 6 C 5.118480 4.206711 2.778490 2.429844 1.389738 7 C 4.462284 3.709242 2.411545 2.810220 2.405562 8 C 3.145806 2.431762 1.391470 2.428710 2.768159 9 H 3.008320 2.627915 2.136272 3.399925 3.850292 10 H 5.191619 4.575462 3.391693 3.893365 3.390607 11 H 6.181254 5.290194 3.861970 3.406096 2.146042 12 H 5.615536 4.588824 3.380574 2.141964 1.084493 13 C 3.876242 2.901966 2.536489 1.506979 2.523748 14 H 4.914127 3.973809 3.431705 2.149752 2.614366 15 H 3.442723 2.826571 2.822905 2.159454 3.280373 16 H 4.063997 2.965493 2.913487 2.170240 3.222959 17 O 1.215333 2.281325 2.850276 3.902677 4.890161 18 C 1.518382 2.444688 3.808361 4.737254 6.047952 19 H 2.133118 3.180925 4.444002 5.198737 6.509240 20 H 2.133119 3.137847 4.441800 5.542116 6.787382 21 H 2.199962 2.557226 3.981053 4.770907 6.135309 22 H 2.051812 1.008410 2.087215 2.747878 4.072023 6 7 8 9 10 6 C 0.000000 7 C 1.390027 0.000000 8 C 2.401645 1.388401 0.000000 9 H 3.388765 2.152975 1.082273 0.000000 10 H 2.152021 1.083163 2.145121 2.482111 0.000000 11 H 1.083509 2.150489 3.386558 4.290236 2.485048 12 H 2.144040 3.386321 3.852646 4.934783 4.284681 13 C 3.809642 4.317123 3.815759 4.671738 5.400255 14 H 4.001316 4.806988 4.576798 5.525825 5.870173 15 H 4.471908 4.820866 4.148018 4.874910 5.882482 16 H 4.441295 4.843235 4.216881 4.970939 5.907990 17 O 5.065630 4.313271 3.141198 2.908334 4.905857 18 C 6.546547 5.908851 4.554446 4.306729 6.624388 19 H 7.101056 6.565506 5.271421 5.104854 7.311218 20 H 7.114417 6.297209 4.921827 4.436671 6.874022 21 H 6.756709 6.222345 4.878412 4.728567 7.002679 22 H 4.742826 4.394439 3.194863 3.428294 5.295380 11 12 13 14 15 11 H 0.000000 12 H 2.465322 0.000000 13 C 4.669191 2.712661 0.000000 14 H 4.667234 2.345774 1.090297 0.000000 15 H 5.368671 3.526705 1.092897 1.767024 0.000000 16 H 5.314521 3.419738 1.095291 1.760100 1.761363 17 O 6.057883 5.797330 4.465493 5.403624 3.981303 18 C 7.622513 6.855062 4.726166 5.769738 4.167561 19 H 8.158670 7.231675 4.996407 5.956395 4.231711 20 H 8.177171 7.670486 5.703151 6.765928 5.205522 21 H 7.839427 6.876144 4.562352 5.601007 4.112660 22 H 5.808957 4.825197 2.798026 3.874967 2.807254 16 17 18 19 20 16 H 0.000000 17 O 4.890830 0.000000 18 C 4.657486 2.393789 0.000000 19 H 5.029855 2.688625 1.090993 0.000000 20 H 5.618590 2.714110 1.091451 1.759820 0.000000 21 H 4.247122 3.300150 1.091492 1.780140 1.775743 22 H 2.492526 3.152503 2.543311 3.302011 3.311649 21 22 21 H 0.000000 22 H 2.212384 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0801162 0.7637737 0.6056396 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.0708462734 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.13D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.019259 -0.012310 0.004326 Rot= 0.999993 0.002164 -0.001622 0.002635 Ang= 0.43 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725990064 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001263374 0.001703317 0.001323852 2 7 0.003271779 -0.001486004 -0.000703293 3 6 -0.001597923 0.001855752 0.000790598 4 6 -0.000355249 0.000461286 -0.000152475 5 6 -0.000105485 -0.000156936 0.000082217 6 6 0.000317615 0.000178268 0.000143235 7 6 -0.000221869 -0.000057174 -0.000423035 8 6 -0.000000045 -0.001663343 0.000364528 9 1 0.000275918 -0.000130741 0.000045757 10 1 -0.000041417 0.000063668 -0.000002547 11 1 -0.000006898 -0.000039516 -0.000040285 12 1 -0.000071245 0.000025875 -0.000018355 13 6 -0.000007185 -0.000215549 -0.000036324 14 1 -0.000071078 0.000067715 0.000005501 15 1 -0.000060460 0.000076995 -0.000047647 16 1 0.000083640 0.000101770 -0.000089283 17 8 0.000204608 0.000307037 -0.000124102 18 6 0.000136440 -0.000011311 -0.000206765 19 1 -0.000049139 0.000168124 0.000156909 20 1 0.000209391 0.000010411 -0.000044215 21 1 0.000027349 -0.000208115 0.000003234 22 1 -0.000675374 -0.001051529 -0.001027503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003271779 RMS 0.000708707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001625963 RMS 0.000432315 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 14 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00014 0.00141 0.00310 0.01526 0.01707 Eigenvalues --- 0.01886 0.01941 0.02167 0.02197 0.02242 Eigenvalues --- 0.02280 0.02363 0.02507 0.04455 0.06251 Eigenvalues --- 0.06407 0.06749 0.06940 0.12500 0.13569 Eigenvalues --- 0.14362 0.15488 0.15731 0.15765 0.15913 Eigenvalues --- 0.16028 0.16129 0.16300 0.16565 0.16784 Eigenvalues --- 0.20663 0.21800 0.22087 0.22518 0.23809 Eigenvalues --- 0.25846 0.26471 0.31916 0.33056 0.33346 Eigenvalues --- 0.34193 0.34663 0.34723 0.34766 0.35080 Eigenvalues --- 0.35427 0.35600 0.35644 0.35867 0.36288 Eigenvalues --- 0.38928 0.41723 0.43685 0.46454 0.47228 Eigenvalues --- 0.47526 0.47673 0.48793 0.906231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.92382709D-04 EMin= 1.42914879D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04741218 RMS(Int)= 0.00160860 Iteration 2 RMS(Cart)= 0.00210772 RMS(Int)= 0.00025895 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00025894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025894 Iteration 1 RMS(Cart)= 0.00003816 RMS(Int)= 0.00001465 Iteration 2 RMS(Cart)= 0.00002087 RMS(Int)= 0.00001637 Iteration 3 RMS(Cart)= 0.00001141 RMS(Int)= 0.00001849 Iteration 4 RMS(Cart)= 0.00000624 RMS(Int)= 0.00001990 Iteration 5 RMS(Cart)= 0.00000341 RMS(Int)= 0.00002073 Iteration 6 RMS(Cart)= 0.00000187 RMS(Int)= 0.00002119 Iteration 7 RMS(Cart)= 0.00000102 RMS(Int)= 0.00002145 Iteration 8 RMS(Cart)= 0.00000056 RMS(Int)= 0.00002159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60417 -0.00137 0.00000 0.00163 0.00163 2.60580 R2 2.29665 -0.00033 0.00000 -0.00098 -0.00098 2.29566 R3 2.86933 -0.00015 0.00000 0.00050 0.00050 2.86983 R4 2.69982 -0.00103 0.00000 -0.00613 -0.00613 2.69369 R5 1.90562 -0.00046 0.00000 -0.00061 -0.00061 1.90501 R6 2.64965 -0.00032 0.00000 0.00069 0.00073 2.65038 R7 2.62950 0.00058 0.00000 0.00094 0.00098 2.63047 R8 2.63746 -0.00001 0.00000 -0.00048 -0.00048 2.63698 R9 2.84778 0.00015 0.00000 0.00063 0.00063 2.84841 R10 2.62622 -0.00006 0.00000 -0.00006 -0.00010 2.62613 R11 2.04939 -0.00006 0.00000 -0.00013 -0.00013 2.04926 R12 2.62677 0.00019 0.00000 0.00025 0.00021 2.62698 R13 2.04753 -0.00003 0.00000 -0.00018 -0.00018 2.04735 R14 2.62370 -0.00026 0.00000 -0.00065 -0.00065 2.62304 R15 2.04688 -0.00001 0.00000 0.00003 0.00003 2.04691 R16 2.04520 -0.00023 0.00000 -0.00116 -0.00116 2.04404 R17 2.06036 -0.00007 0.00000 -0.00029 -0.00029 2.06008 R18 2.06528 0.00001 0.00000 0.00044 0.00044 2.06572 R19 2.06980 0.00008 0.00000 0.00081 0.00081 2.07061 R20 2.06168 -0.00023 0.00000 -0.00073 -0.00073 2.06095 R21 2.06254 -0.00021 0.00000 -0.00057 -0.00057 2.06197 R22 2.06262 -0.00020 0.00000 -0.00045 -0.00045 2.06217 A1 2.14818 -0.00013 0.00000 0.00207 0.00207 2.15026 A2 2.00801 -0.00006 0.00000 -0.00160 -0.00160 2.00641 A3 2.12673 0.00019 0.00000 -0.00049 -0.00049 2.12624 A4 2.16692 0.00099 0.00000 0.00528 0.00398 2.17090 A5 2.05508 -0.00163 0.00000 -0.02431 -0.02554 2.02954 A6 2.03827 0.00076 0.00000 -0.00028 -0.00175 2.03652 A7 2.09540 -0.00136 0.00000 -0.00398 -0.00445 2.09095 A8 2.07941 0.00128 0.00000 0.00517 0.00469 2.08410 A9 2.10789 0.00010 0.00000 0.00038 0.00007 2.10796 A10 2.05835 -0.00001 0.00000 0.00020 0.00026 2.05862 A11 2.11745 -0.00008 0.00000 0.00043 0.00040 2.11785 A12 2.10738 0.00009 0.00000 -0.00063 -0.00066 2.10672 A13 2.11995 0.00009 0.00000 0.00025 0.00024 2.12018 A14 2.07556 -0.00009 0.00000 -0.00054 -0.00053 2.07502 A15 2.08761 -0.00000 0.00000 0.00024 0.00024 2.08785 A16 2.09183 -0.00011 0.00000 -0.00128 -0.00134 2.09049 A17 2.09223 0.00004 0.00000 0.00068 0.00070 2.09293 A18 2.09913 0.00007 0.00000 0.00060 0.00062 2.09975 A19 2.08787 0.00017 0.00000 0.00233 0.00232 2.09020 A20 2.10214 -0.00004 0.00000 -0.00060 -0.00060 2.10154 A21 2.09316 -0.00013 0.00000 -0.00172 -0.00171 2.09145 A22 2.10032 -0.00023 0.00000 -0.00180 -0.00173 2.09859 A23 2.07541 0.00027 0.00000 0.00231 0.00228 2.07769 A24 2.10739 -0.00004 0.00000 -0.00050 -0.00054 2.10685 A25 1.93212 -0.00001 0.00000 -0.00035 -0.00035 1.93177 A26 1.94298 0.00007 0.00000 0.00173 0.00173 1.94470 A27 1.95564 0.00012 0.00000 0.00186 0.00186 1.95749 A28 1.88617 0.00002 0.00000 -0.00175 -0.00175 1.88442 A29 1.87243 -0.00012 0.00000 -0.00251 -0.00251 1.86992 A30 1.87115 -0.00009 0.00000 0.00080 0.00079 1.87194 A31 1.89470 0.00007 0.00000 -0.00060 -0.00060 1.89409 A32 1.89424 -0.00004 0.00000 0.00042 0.00042 1.89465 A33 1.98797 -0.00001 0.00000 0.00088 0.00088 1.98885 A34 1.87592 -0.00000 0.00000 -0.00004 -0.00004 1.87588 A35 1.90770 -0.00005 0.00000 -0.00019 -0.00019 1.90751 A36 1.90016 0.00004 0.00000 -0.00050 -0.00050 1.89966 D1 0.09725 -0.00035 0.00000 0.05640 0.05596 0.15321 D2 3.00262 0.00037 0.00000 -0.04191 -0.04147 2.96115 D3 -3.06856 -0.00016 0.00000 0.05545 0.05501 -3.01355 D4 -0.16319 0.00057 0.00000 -0.04286 -0.04242 -0.20561 D5 2.18670 -0.00009 0.00000 0.00182 0.00182 2.18852 D6 -2.06255 -0.00008 0.00000 0.00167 0.00167 -2.06088 D7 0.05708 -0.00007 0.00000 0.00191 0.00191 0.05899 D8 -0.97877 0.00009 0.00000 0.00092 0.00092 -0.97785 D9 1.05516 0.00010 0.00000 0.00077 0.00077 1.05593 D10 -3.10839 0.00012 0.00000 0.00101 0.00101 -3.10738 D11 2.04203 0.00115 0.00000 0.00000 0.00000 2.04203 D12 -1.13277 0.00160 0.00000 0.05376 0.05370 -1.07907 D13 -0.86541 0.00072 0.00000 0.10043 0.10071 -0.76470 D14 2.24297 0.00118 0.00000 0.15419 0.15441 2.39738 D15 3.10550 0.00028 0.00000 0.02970 0.02953 3.13502 D16 -0.03929 0.00028 0.00000 0.03333 0.03317 -0.00612 D17 -0.00233 -0.00021 0.00000 -0.02504 -0.02500 -0.02734 D18 3.13606 -0.00021 0.00000 -0.02142 -0.02136 3.11470 D19 -3.12079 -0.00022 0.00000 -0.02975 -0.02985 3.13254 D20 0.03322 -0.00019 0.00000 -0.03094 -0.03101 0.00221 D21 -0.01266 0.00022 0.00000 0.02432 0.02429 0.01163 D22 3.14136 0.00024 0.00000 0.02313 0.02313 -3.11870 D23 0.01337 0.00006 0.00000 0.01132 0.01127 0.02464 D24 -3.14132 0.00006 0.00000 0.00721 0.00720 -3.13412 D25 -3.12504 0.00005 0.00000 0.00771 0.00765 -3.11739 D26 0.00345 0.00006 0.00000 0.00361 0.00358 0.00703 D27 -3.03936 -0.00001 0.00000 -0.00227 -0.00227 -3.04163 D28 -0.94093 0.00005 0.00000 -0.00357 -0.00358 -0.94451 D29 1.15436 0.00006 0.00000 -0.00008 -0.00008 1.15428 D30 0.09895 -0.00001 0.00000 0.00146 0.00147 0.10042 D31 2.19737 0.00005 0.00000 0.00016 0.00016 2.19754 D32 -1.99051 0.00007 0.00000 0.00365 0.00366 -1.98685 D33 -0.00943 0.00009 0.00000 0.00337 0.00337 -0.00605 D34 3.13295 -0.00002 0.00000 -0.00231 -0.00229 3.13066 D35 -3.13783 0.00009 0.00000 0.00750 0.00748 -3.13035 D36 0.00454 -0.00002 0.00000 0.00183 0.00182 0.00636 D37 -0.00583 -0.00009 0.00000 -0.00466 -0.00464 -0.01047 D38 3.14093 -0.00008 0.00000 -0.00708 -0.00708 3.13385 D39 3.13498 0.00002 0.00000 0.00103 0.00105 3.13603 D40 -0.00144 0.00003 0.00000 -0.00138 -0.00139 -0.00283 D41 0.01673 -0.00007 0.00000 -0.00906 -0.00907 0.00766 D42 -3.13751 -0.00009 0.00000 -0.00783 -0.00787 3.13780 D43 -3.13000 -0.00007 0.00000 -0.00665 -0.00664 -3.13664 D44 -0.00106 -0.00010 0.00000 -0.00542 -0.00544 -0.00650 Item Value Threshold Converged? Maximum Force 0.001746 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.188172 0.001800 NO RMS Displacement 0.047477 0.001200 NO Predicted change in Energy=-2.080274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638755 -0.633498 0.616305 2 7 0 0.198076 0.349245 1.101465 3 6 0 1.233997 0.125989 2.054828 4 6 0 2.570829 0.355819 1.698288 5 6 0 3.552980 0.132491 2.664069 6 6 0 3.230132 -0.331772 3.933502 7 6 0 1.901636 -0.575903 4.262110 8 6 0 0.905699 -0.342307 3.323900 9 1 0 -0.132576 -0.530243 3.561920 10 1 0 1.639096 -0.944686 5.246155 11 1 0 4.014125 -0.506106 4.660651 12 1 0 4.591048 0.312130 2.406940 13 6 0 2.943473 0.830009 0.316886 14 1 0 4.026778 0.854794 0.197505 15 1 0 2.534100 0.172847 -0.454791 16 1 0 2.572955 1.840832 0.113022 17 8 0 -0.674935 -1.759922 1.069767 18 6 0 -1.549787 -0.197078 -0.517650 19 1 0 -1.402500 -0.873530 -1.360351 20 1 0 -2.585555 -0.301478 -0.190712 21 1 0 -1.386053 0.830286 -0.847122 22 1 0 0.262327 1.192085 0.552165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378930 0.000000 3 C 2.480598 1.425439 0.000000 4 C 3.528578 2.446670 1.402520 0.000000 5 C 4.727655 3.707303 2.397686 1.395432 0.000000 6 C 5.105205 4.204471 2.779121 2.429741 1.389687 7 C 4.443962 3.707789 2.410495 2.808756 2.404682 8 C 3.130687 2.432734 1.391986 2.429537 2.769280 9 H 2.990573 2.633756 2.137636 3.400974 3.850802 10 H 5.169232 4.574850 3.390430 3.891889 3.389754 11 H 6.166219 5.287879 3.862508 3.406114 2.146346 12 H 5.608157 4.582995 3.380595 2.141351 1.084422 13 C 3.881218 2.895497 2.537399 1.507313 2.523351 14 H 4.915038 3.966318 3.432263 2.149678 2.613455 15 H 3.444480 2.812482 2.826774 2.161152 3.281316 16 H 4.085423 2.973533 2.916180 2.172173 3.222843 17 O 1.214813 2.282923 2.858501 3.925096 4.898805 18 C 1.518649 2.444387 3.804138 4.711215 6.022473 19 H 2.132626 3.180811 4.428725 5.162743 6.462571 20 H 2.133435 3.137158 4.451309 5.530701 6.783783 21 H 2.200621 2.556924 3.972658 4.728758 6.099954 22 H 2.036864 1.008086 2.082955 2.709635 4.051084 6 7 8 9 10 6 C 0.000000 7 C 1.390138 0.000000 8 C 2.403063 1.388055 0.000000 9 H 3.388991 2.151829 1.081659 0.000000 10 H 2.151771 1.083177 2.143781 2.479361 0.000000 11 H 1.083413 2.150887 3.387632 4.289862 2.485142 12 H 2.144084 3.385734 3.853687 4.935199 4.284244 13 C 3.809438 4.315879 3.816934 4.673608 5.398948 14 H 4.000032 4.804596 4.576957 5.526105 5.867540 15 H 4.471713 4.817655 4.146756 4.872316 5.877984 16 H 4.443890 4.848320 4.225586 4.983653 5.914411 17 O 5.048776 4.269857 3.096636 2.831447 4.843714 18 C 6.532880 5.907786 4.561580 4.331556 6.629430 19 H 7.055470 6.528244 5.249018 5.095028 7.273396 20 H 7.129675 6.327544 4.954091 4.489063 6.915267 21 H 6.746400 6.236227 4.901482 4.781412 7.030653 22 H 4.750100 4.424569 3.232770 3.490127 5.338054 11 12 13 14 15 11 H 0.000000 12 H 2.466083 0.000000 13 C 4.669025 2.711278 0.000000 14 H 4.666035 2.344033 1.090145 0.000000 15 H 5.368352 3.527030 1.093130 1.765964 0.000000 16 H 5.316580 3.416385 1.095722 1.758695 1.762412 17 O 6.037697 5.814809 4.513031 5.450108 4.044474 18 C 7.607064 6.820731 4.684095 5.719786 4.101088 19 H 8.107237 7.177805 4.960105 5.906867 4.172740 20 H 8.193496 7.656888 5.666398 6.723884 5.148357 21 H 7.828374 6.825185 4.483270 5.512766 3.994214 22 H 5.817173 4.790860 2.715695 3.796135 2.685845 16 17 18 19 20 16 H 0.000000 17 O 4.942629 0.000000 18 C 4.641964 2.393270 0.000000 19 H 5.034166 2.687102 1.090609 0.000000 20 H 5.593922 2.714100 1.091148 1.759239 0.000000 21 H 4.197241 3.299899 1.091255 1.779512 1.774984 22 H 2.439820 3.140178 2.521514 3.270494 3.300458 21 22 21 H 0.000000 22 H 2.192273 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0714868 0.7708127 0.6052975 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.5121780902 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.12D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.032490 0.015351 0.034978 Rot= 0.999993 0.001480 -0.002412 0.002587 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726186414 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001603785 0.000460369 0.001581992 2 7 0.002351996 0.000501325 -0.002170509 3 6 -0.000849486 -0.002923711 -0.000419218 4 6 -0.000032916 0.002091531 0.000677124 5 6 -0.000020609 -0.000003436 -0.000015629 6 6 0.000042956 0.000025275 0.000053690 7 6 0.000035158 0.000058148 -0.000005920 8 6 -0.000049992 -0.000037006 0.000199999 9 1 0.000049296 -0.000008973 -0.000000713 10 1 -0.000010699 -0.000005374 -0.000005974 11 1 0.000000667 -0.000007863 -0.000011262 12 1 0.000014552 -0.000000159 -0.000011741 13 6 0.000046672 -0.000038221 0.000013735 14 1 0.000006132 0.000013491 0.000024574 15 1 -0.000013178 -0.000005650 -0.000015473 16 1 -0.000012827 -0.000006648 0.000013230 17 8 -0.000047982 -0.000019036 -0.000042468 18 6 0.000081513 0.000003398 0.000111108 19 1 0.000005071 -0.000019450 -0.000020192 20 1 0.000029369 -0.000015599 0.000013540 21 1 0.000023158 -0.000036257 0.000023218 22 1 -0.000045065 -0.000026153 0.000006889 ------------------------------------------------------------------- Cartesian Forces: Max 0.002923711 RMS 0.000675935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002244593 RMS 0.000333861 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 14 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.96D-04 DEPred=-2.08D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 9.8768D-01 6.9745D-01 Trust test= 9.44D-01 RLast= 2.32D-01 DXMaxT set to 6.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00142 0.00337 0.01520 0.01711 Eigenvalues --- 0.01896 0.01996 0.02170 0.02197 0.02242 Eigenvalues --- 0.02276 0.02360 0.02511 0.04454 0.06245 Eigenvalues --- 0.06404 0.06747 0.06928 0.12403 0.13406 Eigenvalues --- 0.14325 0.15487 0.15729 0.15761 0.15905 Eigenvalues --- 0.16029 0.16129 0.16284 0.16549 0.16740 Eigenvalues --- 0.20670 0.21794 0.22081 0.22521 0.23814 Eigenvalues --- 0.25841 0.26432 0.31916 0.33074 0.33343 Eigenvalues --- 0.34198 0.34668 0.34724 0.34760 0.35075 Eigenvalues --- 0.35436 0.35599 0.35642 0.35884 0.36283 Eigenvalues --- 0.38949 0.41735 0.43524 0.46466 0.47218 Eigenvalues --- 0.47504 0.47654 0.48817 0.906221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.62037436D-06 EMin= 1.42948799D-04 Quartic linear search produced a step of -0.02648. Iteration 1 RMS(Cart)= 0.00296601 RMS(Int)= 0.00000864 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000677 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000677 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60580 0.00007 -0.00004 0.00024 0.00020 2.60600 R2 2.29566 0.00000 0.00003 -0.00008 -0.00005 2.29561 R3 2.86983 -0.00020 -0.00001 -0.00059 -0.00060 2.86923 R4 2.69369 -0.00011 0.00016 -0.00056 -0.00040 2.69329 R5 1.90501 -0.00003 0.00002 -0.00007 -0.00005 1.90496 R6 2.65038 0.00017 -0.00002 0.00045 0.00043 2.65080 R7 2.63047 0.00019 -0.00003 0.00044 0.00042 2.63089 R8 2.63698 -0.00001 0.00001 -0.00005 -0.00004 2.63695 R9 2.84841 -0.00004 -0.00002 -0.00004 -0.00006 2.84835 R10 2.62613 -0.00001 0.00000 0.00000 0.00001 2.62614 R11 2.04926 0.00002 0.00000 0.00004 0.00004 2.04930 R12 2.62698 0.00001 -0.00001 -0.00004 -0.00004 2.62694 R13 2.04735 -0.00001 0.00000 -0.00002 -0.00002 2.04734 R14 2.62304 0.00004 0.00002 0.00008 0.00010 2.62314 R15 2.04691 -0.00000 -0.00000 0.00001 0.00001 2.04691 R16 2.04404 -0.00005 0.00003 -0.00014 -0.00011 2.04393 R17 2.06008 0.00000 0.00001 -0.00003 -0.00002 2.06005 R18 2.06572 0.00002 -0.00001 0.00008 0.00007 2.06578 R19 2.07061 -0.00000 -0.00002 -0.00003 -0.00005 2.07056 R20 2.06095 0.00003 0.00002 0.00008 0.00010 2.06105 R21 2.06197 -0.00002 0.00002 -0.00011 -0.00009 2.06188 R22 2.06217 -0.00004 0.00001 -0.00011 -0.00010 2.06208 A1 2.15026 0.00011 -0.00005 0.00024 0.00018 2.15044 A2 2.00641 -0.00006 0.00004 -0.00013 -0.00009 2.00632 A3 2.12624 -0.00005 0.00001 -0.00010 -0.00009 2.12615 A4 2.17090 0.00021 -0.00011 0.00067 0.00060 2.17150 A5 2.02954 0.00024 0.00068 -0.00126 -0.00055 2.02900 A6 2.03652 -0.00010 0.00005 0.00003 0.00011 2.03663 A7 2.09095 0.00002 0.00012 0.00005 0.00018 2.09113 A8 2.08410 0.00012 -0.00012 0.00049 0.00038 2.08448 A9 2.10796 -0.00012 -0.00000 -0.00052 -0.00051 2.10745 A10 2.05862 0.00005 -0.00001 0.00024 0.00023 2.05885 A11 2.11785 0.00003 -0.00001 0.00006 0.00005 2.11791 A12 2.10672 -0.00009 0.00002 -0.00031 -0.00029 2.10643 A13 2.12018 0.00003 -0.00001 0.00016 0.00015 2.12034 A14 2.07502 -0.00003 0.00001 -0.00016 -0.00014 2.07488 A15 2.08785 -0.00001 -0.00001 0.00000 -0.00000 2.08785 A16 2.09049 -0.00002 0.00004 -0.00024 -0.00020 2.09029 A17 2.09293 0.00000 -0.00002 0.00004 0.00002 2.09296 A18 2.09975 0.00002 -0.00002 0.00020 0.00018 2.09993 A19 2.09020 0.00005 -0.00006 0.00025 0.00019 2.09039 A20 2.10154 -0.00002 0.00002 0.00004 0.00006 2.10160 A21 2.09145 -0.00004 0.00005 -0.00030 -0.00025 2.09119 A22 2.09859 0.00000 0.00005 0.00010 0.00014 2.09873 A23 2.07769 0.00001 -0.00006 0.00013 0.00007 2.07775 A24 2.10685 -0.00002 0.00001 -0.00022 -0.00020 2.10665 A25 1.93177 -0.00002 0.00001 -0.00009 -0.00008 1.93170 A26 1.94470 0.00002 -0.00005 0.00008 0.00004 1.94474 A27 1.95749 -0.00003 -0.00005 -0.00011 -0.00016 1.95734 A28 1.88442 0.00002 0.00005 0.00024 0.00029 1.88471 A29 1.86992 0.00001 0.00007 0.00003 0.00010 1.87001 A30 1.87194 0.00000 -0.00002 -0.00015 -0.00017 1.87177 A31 1.89409 0.00001 0.00002 -0.00007 -0.00006 1.89404 A32 1.89465 -0.00003 -0.00001 -0.00012 -0.00013 1.89453 A33 1.98885 -0.00003 -0.00002 -0.00004 -0.00006 1.98879 A34 1.87588 0.00001 0.00000 0.00004 0.00004 1.87591 A35 1.90751 0.00001 0.00001 -0.00008 -0.00008 1.90743 A36 1.89966 0.00004 0.00001 0.00027 0.00029 1.89995 D1 0.15321 -0.00058 -0.00148 0.00231 0.00084 0.15405 D2 2.96115 0.00060 0.00110 0.00032 0.00141 2.96256 D3 -3.01355 -0.00057 -0.00146 0.00279 0.00134 -3.01221 D4 -0.20561 0.00061 0.00112 0.00080 0.00191 -0.20369 D5 2.18852 -0.00001 -0.00005 -0.00462 -0.00467 2.18385 D6 -2.06088 -0.00001 -0.00004 -0.00468 -0.00472 -2.06560 D7 0.05899 -0.00000 -0.00005 -0.00444 -0.00449 0.05450 D8 -0.97785 0.00001 -0.00002 -0.00415 -0.00417 -0.98202 D9 1.05593 0.00001 -0.00002 -0.00421 -0.00423 1.05171 D10 -3.10738 0.00001 -0.00003 -0.00397 -0.00399 -3.11137 D11 2.04203 0.00224 -0.00000 0.00000 0.00000 2.04204 D12 -1.07907 0.00143 -0.00142 -0.00134 -0.00275 -1.08183 D13 -0.76470 0.00100 -0.00267 0.00222 -0.00045 -0.76516 D14 2.39738 0.00019 -0.00409 0.00088 -0.00321 2.39416 D15 3.13502 -0.00047 -0.00078 -0.00174 -0.00251 3.13251 D16 -0.00612 -0.00050 -0.00088 -0.00166 -0.00253 -0.00866 D17 -0.02734 0.00035 0.00066 -0.00037 0.00029 -0.02705 D18 3.11470 0.00033 0.00057 -0.00029 0.00027 3.11497 D19 3.13254 0.00047 0.00079 0.00209 0.00288 3.13542 D20 0.00221 0.00050 0.00082 0.00164 0.00247 0.00468 D21 0.01163 -0.00035 -0.00064 0.00073 0.00009 0.01172 D22 -3.11870 -0.00032 -0.00061 0.00029 -0.00032 -3.11902 D23 0.02464 -0.00014 -0.00030 -0.00027 -0.00056 0.02408 D24 -3.13412 -0.00009 -0.00019 0.00007 -0.00012 -3.13424 D25 -3.11739 -0.00012 -0.00020 -0.00035 -0.00055 -3.11794 D26 0.00703 -0.00007 -0.00009 -0.00001 -0.00010 0.00693 D27 -3.04163 -0.00001 0.00006 -0.00355 -0.00349 -3.04512 D28 -0.94451 0.00001 0.00009 -0.00324 -0.00315 -0.94766 D29 1.15428 0.00001 0.00000 -0.00346 -0.00345 1.15083 D30 0.10042 -0.00003 -0.00004 -0.00347 -0.00350 0.09691 D31 2.19754 -0.00001 -0.00000 -0.00316 -0.00317 2.19437 D32 -1.98685 -0.00001 -0.00010 -0.00338 -0.00347 -1.99033 D33 -0.00605 -0.00006 -0.00009 0.00056 0.00047 -0.00558 D34 3.13066 0.00002 0.00006 0.00005 0.00011 3.13076 D35 -3.13035 -0.00012 -0.00020 0.00022 0.00002 -3.13033 D36 0.00636 -0.00003 -0.00005 -0.00029 -0.00034 0.00602 D37 -0.01047 0.00007 0.00012 -0.00019 -0.00007 -0.01054 D38 3.13385 0.00011 0.00019 -0.00043 -0.00024 3.13361 D39 3.13603 -0.00002 -0.00003 0.00032 0.00029 3.13632 D40 -0.00283 0.00003 0.00004 0.00008 0.00012 -0.00271 D41 0.00766 0.00013 0.00024 -0.00044 -0.00020 0.00746 D42 3.13780 0.00010 0.00021 0.00001 0.00022 3.13802 D43 -3.13664 0.00009 0.00018 -0.00021 -0.00003 -3.13668 D44 -0.00650 0.00006 0.00014 0.00024 0.00039 -0.00612 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.010855 0.001800 NO RMS Displacement 0.002966 0.001200 NO Predicted change in Energy=-9.678762D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639829 -0.633430 0.615524 2 7 0 0.197463 0.348246 1.102348 3 6 0 1.233715 0.123749 2.054746 4 6 0 2.570622 0.354396 1.698128 5 6 0 3.553048 0.132730 2.663983 6 6 0 3.230867 -0.330127 3.934103 7 6 0 1.902605 -0.574999 4.263012 8 6 0 0.906245 -0.343531 3.324647 9 1 0 -0.131717 -0.532001 3.563352 10 1 0 1.640335 -0.942918 5.247456 11 1 0 4.015161 -0.503053 4.661250 12 1 0 4.590922 0.312997 2.406417 13 6 0 2.943131 0.827731 0.316430 14 1 0 4.026478 0.856604 0.198463 15 1 0 2.537082 0.167837 -0.454722 16 1 0 2.568819 1.836718 0.110563 17 8 0 -0.676873 -1.760518 1.067193 18 6 0 -1.549625 -0.195051 -0.518242 19 1 0 -1.398783 -0.867786 -1.363355 20 1 0 -2.585656 -0.303672 -0.193688 21 1 0 -1.387887 0.833967 -0.843342 22 1 0 0.260966 1.192112 0.554588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379037 0.000000 3 C 2.480897 1.425230 0.000000 4 C 3.529139 2.446809 1.402745 0.000000 5 C 4.728996 3.707439 2.398032 1.395412 0.000000 6 C 5.107567 4.204827 2.779676 2.429831 1.389691 7 C 4.446521 3.708057 2.410830 2.808675 2.404524 8 C 3.132688 2.433011 1.392206 2.429572 2.769273 9 H 2.993017 2.634337 2.137827 3.401087 3.850744 10 H 5.172014 4.575031 3.390651 3.891811 3.389664 11 H 6.168779 5.288224 3.863054 3.406172 2.146356 12 H 5.609259 4.583048 3.380877 2.141262 1.084444 13 C 3.880986 2.895905 2.537604 1.507281 2.523099 14 H 4.916154 3.966963 3.432548 2.149587 2.612837 15 H 3.446770 2.816174 2.828098 2.161178 3.280204 16 H 4.080691 2.970272 2.914895 2.172014 3.223699 17 O 1.214786 2.283108 2.859383 3.926470 4.901669 18 C 1.518332 2.444135 3.803799 4.710692 6.022563 19 H 2.132345 3.179060 4.426805 5.159707 6.460736 20 H 2.133028 3.138544 4.452611 5.531656 6.785309 21 H 2.200258 2.556358 3.971917 4.728514 6.099664 22 H 2.036602 1.008059 2.082814 2.709974 4.050882 6 7 8 9 10 6 C 0.000000 7 C 1.390117 0.000000 8 C 2.403224 1.388107 0.000000 9 H 3.388979 2.151706 1.081603 0.000000 10 H 2.151791 1.083181 2.143676 2.478957 0.000000 11 H 1.083404 2.150968 3.387819 4.289850 2.485341 12 H 2.144104 3.385636 3.853703 4.935164 4.284250 13 C 3.809328 4.315768 3.817084 4.673977 5.398842 14 H 3.999541 4.804256 4.577030 5.526417 5.867221 15 H 4.471139 4.817819 4.147862 4.874133 5.878160 16 H 4.444432 4.847995 4.224686 4.982517 5.914062 17 O 5.053279 4.274625 3.100035 2.835006 4.848972 18 C 6.534120 5.909538 4.563019 4.333983 6.631623 19 H 7.055905 6.529999 5.250272 5.098102 7.276311 20 H 7.132412 6.330899 4.957181 4.493251 6.919081 21 H 6.746257 6.235974 4.901191 4.781504 7.030311 22 H 4.749594 4.423807 3.232307 3.489903 5.337043 11 12 13 14 15 11 H 0.000000 12 H 2.466113 0.000000 13 C 4.668800 2.710758 0.000000 14 H 4.665325 2.342896 1.090134 0.000000 15 H 5.367306 3.524974 1.093166 1.766169 0.000000 16 H 5.317442 3.417831 1.095694 1.758727 1.762305 17 O 6.042653 5.817444 4.512993 5.452113 4.045280 18 C 7.608472 6.820415 4.682693 5.719490 4.103279 19 H 8.108001 7.175096 4.954662 5.903072 4.170032 20 H 8.196399 7.657944 5.666372 6.724607 5.151010 21 H 7.828224 6.824845 4.483617 5.513731 4.000017 22 H 5.816549 4.790682 2.717260 3.797167 2.692313 16 17 18 19 20 16 H 0.000000 17 O 4.938600 0.000000 18 C 4.635198 2.392903 0.000000 19 H 5.022812 2.688064 1.090661 0.000000 20 H 5.589495 2.712134 1.091098 1.759265 0.000000 21 H 4.191774 3.299551 1.091204 1.779465 1.775084 22 H 2.436978 3.140116 2.520600 3.267484 3.301597 21 22 21 H 0.000000 22 H 2.191162 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0722426 0.7703049 0.6050567 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.4642648875 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.12D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000284 -0.000294 -0.000307 Rot= 1.000000 0.000013 0.000002 0.000068 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726187373 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001474756 0.000466179 0.001688100 2 7 0.002223539 0.000359853 -0.002312184 3 6 -0.000619550 -0.002792296 -0.000085294 4 6 -0.000176915 0.002018769 0.000664030 5 6 -0.000002850 0.000006328 0.000000273 6 6 0.000018230 0.000001814 -0.000004480 7 6 -0.000009208 -0.000000025 -0.000020343 8 6 0.000022773 0.000001848 0.000041138 9 1 -0.000002980 -0.000003392 -0.000005365 10 1 -0.000000581 0.000001132 0.000000841 11 1 -0.000005545 0.000002022 0.000001611 12 1 0.000002042 -0.000004107 -0.000004346 13 6 -0.000012454 -0.000020766 0.000007018 14 1 0.000003934 0.000003382 0.000003752 15 1 -0.000000889 0.000000341 -0.000003478 16 1 0.000005023 0.000011471 -0.000002290 17 8 0.000003805 -0.000045618 0.000013657 18 6 0.000005902 0.000012630 0.000029978 19 1 -0.000005352 -0.000005651 -0.000011640 20 1 0.000003408 -0.000007223 -0.000005297 21 1 0.000007878 -0.000008967 0.000001567 22 1 0.000014544 0.000002276 0.000002753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792296 RMS 0.000656039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002223920 RMS 0.000327275 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 14 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.60D-07 DEPred=-9.68D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 1.55D-02 DXMaxT set to 6.97D-01 ITU= 0 1 0 Eigenvalues --- 0.00014 0.00145 0.00340 0.01521 0.01717 Eigenvalues --- 0.01898 0.01976 0.02189 0.02196 0.02241 Eigenvalues --- 0.02279 0.02366 0.02526 0.04443 0.06249 Eigenvalues --- 0.06404 0.06738 0.06921 0.12531 0.13481 Eigenvalues --- 0.14400 0.15465 0.15730 0.15786 0.15934 Eigenvalues --- 0.16022 0.16127 0.16295 0.16513 0.16814 Eigenvalues --- 0.20779 0.21519 0.22069 0.22435 0.23819 Eigenvalues --- 0.25627 0.26081 0.31967 0.32605 0.33287 Eigenvalues --- 0.34172 0.34513 0.34732 0.34761 0.35035 Eigenvalues --- 0.35453 0.35598 0.35619 0.36020 0.36308 Eigenvalues --- 0.38980 0.41898 0.42624 0.46565 0.47170 Eigenvalues --- 0.47367 0.47636 0.49213 0.906401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.30878354D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92825 0.07175 Iteration 1 RMS(Cart)= 0.00033198 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60600 -0.00001 -0.00001 0.00002 0.00000 2.60601 R2 2.29561 0.00005 0.00000 0.00004 0.00005 2.29566 R3 2.86923 -0.00002 0.00004 -0.00013 -0.00008 2.86915 R4 2.69329 -0.00005 0.00003 -0.00014 -0.00011 2.69319 R5 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 R6 2.65080 -0.00001 -0.00003 0.00005 0.00002 2.65082 R7 2.63089 0.00001 -0.00003 0.00005 0.00002 2.63091 R8 2.63695 -0.00001 0.00000 -0.00003 -0.00003 2.63692 R9 2.84835 -0.00001 0.00000 -0.00002 -0.00001 2.84833 R10 2.62614 -0.00001 -0.00000 -0.00000 -0.00000 2.62613 R11 2.04930 0.00000 -0.00000 0.00001 0.00001 2.04931 R12 2.62694 0.00001 0.00000 -0.00000 -0.00000 2.62694 R13 2.04734 -0.00000 0.00000 -0.00001 -0.00001 2.04733 R14 2.62314 -0.00001 -0.00001 -0.00000 -0.00001 2.62313 R15 2.04691 0.00000 -0.00000 0.00000 0.00000 2.04692 R16 2.04393 0.00000 0.00001 -0.00000 0.00000 2.04394 R17 2.06005 0.00000 0.00000 0.00001 0.00001 2.06007 R18 2.06578 0.00000 -0.00000 0.00000 -0.00000 2.06578 R19 2.07056 0.00001 0.00000 0.00003 0.00003 2.07059 R20 2.06105 0.00001 -0.00001 0.00004 0.00003 2.06108 R21 2.06188 -0.00000 0.00001 -0.00001 -0.00001 2.06187 R22 2.06208 -0.00001 0.00001 -0.00003 -0.00003 2.06205 A1 2.15044 0.00000 -0.00001 0.00002 0.00001 2.15045 A2 2.00632 -0.00000 0.00001 -0.00001 -0.00001 2.00632 A3 2.12615 0.00000 0.00001 -0.00001 -0.00000 2.12615 A4 2.17150 0.00009 -0.00004 -0.00008 -0.00012 2.17138 A5 2.02900 0.00034 0.00004 0.00002 0.00006 2.02905 A6 2.03663 -0.00009 -0.00001 -0.00009 -0.00010 2.03653 A7 2.09113 -0.00004 -0.00001 -0.00012 -0.00013 2.09100 A8 2.08448 0.00005 -0.00003 0.00021 0.00018 2.08465 A9 2.10745 0.00000 0.00004 -0.00008 -0.00005 2.10740 A10 2.05885 0.00001 -0.00002 0.00007 0.00006 2.05891 A11 2.11791 -0.00000 -0.00000 -0.00000 -0.00001 2.11790 A12 2.10643 -0.00001 0.00002 -0.00007 -0.00005 2.10637 A13 2.12034 -0.00000 -0.00001 -0.00000 -0.00001 2.12032 A14 2.07488 -0.00000 0.00001 -0.00001 -0.00000 2.07487 A15 2.08785 0.00001 0.00000 0.00002 0.00002 2.08787 A16 2.09029 -0.00000 0.00001 -0.00005 -0.00003 2.09025 A17 2.09296 0.00001 -0.00000 0.00004 0.00004 2.09300 A18 2.09993 -0.00000 -0.00001 0.00001 -0.00001 2.09992 A19 2.09039 0.00001 -0.00001 0.00007 0.00005 2.09044 A20 2.10160 -0.00000 -0.00000 -0.00001 -0.00001 2.10159 A21 2.09119 -0.00000 0.00002 -0.00006 -0.00004 2.09115 A22 2.09873 -0.00001 -0.00001 -0.00001 -0.00002 2.09871 A23 2.07775 -0.00000 -0.00000 -0.00000 -0.00001 2.07774 A24 2.10665 0.00001 0.00001 0.00001 0.00002 2.10667 A25 1.93170 -0.00001 0.00001 -0.00008 -0.00007 1.93162 A26 1.94474 0.00001 -0.00000 0.00009 0.00009 1.94483 A27 1.95734 0.00000 0.00001 0.00000 0.00001 1.95735 A28 1.88471 0.00000 -0.00002 0.00004 0.00002 1.88473 A29 1.87001 -0.00000 -0.00001 -0.00008 -0.00009 1.86993 A30 1.87177 -0.00000 0.00001 0.00003 0.00004 1.87181 A31 1.89404 0.00001 0.00000 0.00005 0.00005 1.89409 A32 1.89453 0.00000 0.00001 0.00001 0.00002 1.89454 A33 1.98879 -0.00001 0.00000 -0.00006 -0.00005 1.98873 A34 1.87591 -0.00001 -0.00000 -0.00006 -0.00007 1.87585 A35 1.90743 -0.00000 0.00001 -0.00001 -0.00000 1.90743 A36 1.89995 0.00001 -0.00002 0.00007 0.00005 1.90000 D1 0.15405 -0.00059 -0.00006 0.00026 0.00020 0.15425 D2 2.96256 0.00058 -0.00010 -0.00029 -0.00039 2.96217 D3 -3.01221 -0.00059 -0.00010 0.00031 0.00022 -3.01199 D4 -0.20369 0.00058 -0.00014 -0.00024 -0.00037 -0.20407 D5 2.18385 -0.00000 0.00034 -0.00026 0.00008 2.18393 D6 -2.06560 -0.00000 0.00034 -0.00031 0.00003 -2.06557 D7 0.05450 0.00000 0.00032 -0.00025 0.00008 0.05458 D8 -0.98202 0.00000 0.00030 -0.00021 0.00009 -0.98193 D9 1.05171 -0.00000 0.00030 -0.00025 0.00005 1.05176 D10 -3.11137 0.00000 0.00029 -0.00019 0.00009 -3.11128 D11 2.04204 0.00222 -0.00000 0.00000 -0.00000 2.04204 D12 -1.08183 0.00148 0.00020 -0.00022 -0.00003 -1.08186 D13 -0.76516 0.00097 0.00003 0.00053 0.00057 -0.76459 D14 2.39416 0.00023 0.00023 0.00031 0.00054 2.39470 D15 3.13251 -0.00041 0.00018 -0.00020 -0.00002 3.13249 D16 -0.00866 -0.00044 0.00018 -0.00012 0.00006 -0.00860 D17 -0.02705 0.00034 -0.00002 0.00003 0.00001 -0.02704 D18 3.11497 0.00032 -0.00002 0.00011 0.00009 3.11506 D19 3.13542 0.00040 -0.00021 0.00020 -0.00001 3.13541 D20 0.00468 0.00045 -0.00018 0.00031 0.00014 0.00481 D21 0.01172 -0.00035 -0.00001 -0.00003 -0.00004 0.01168 D22 -3.11902 -0.00030 0.00002 0.00009 0.00011 -3.11891 D23 0.02408 -0.00013 0.00004 -0.00004 0.00000 0.02408 D24 -3.13424 -0.00009 0.00001 -0.00008 -0.00007 -3.13431 D25 -3.11794 -0.00011 0.00004 -0.00012 -0.00008 -3.11802 D26 0.00693 -0.00006 0.00001 -0.00016 -0.00015 0.00678 D27 -3.04512 0.00001 0.00025 0.00029 0.00054 -3.04458 D28 -0.94766 0.00001 0.00023 0.00035 0.00057 -0.94709 D29 1.15083 0.00002 0.00025 0.00045 0.00069 1.15152 D30 0.09691 -0.00002 0.00025 0.00037 0.00062 0.09753 D31 2.19437 -0.00001 0.00023 0.00043 0.00066 2.19502 D32 -1.99033 -0.00001 0.00025 0.00053 0.00078 -1.98955 D33 -0.00558 -0.00007 -0.00003 0.00005 0.00002 -0.00557 D34 3.13076 0.00002 -0.00001 0.00003 0.00002 3.13078 D35 -3.13033 -0.00012 -0.00000 0.00009 0.00009 -3.13024 D36 0.00602 -0.00002 0.00002 0.00007 0.00009 0.00611 D37 -0.01054 0.00007 0.00001 -0.00005 -0.00004 -0.01058 D38 3.13361 0.00012 0.00002 -0.00005 -0.00003 3.13358 D39 3.13632 -0.00003 -0.00002 -0.00002 -0.00004 3.13627 D40 -0.00271 0.00002 -0.00001 -0.00002 -0.00003 -0.00275 D41 0.00746 0.00014 0.00001 0.00004 0.00005 0.00751 D42 3.13802 0.00009 -0.00002 -0.00008 -0.00010 3.13792 D43 -3.13668 0.00010 0.00000 0.00004 0.00004 -3.13664 D44 -0.00612 0.00004 -0.00003 -0.00008 -0.00011 -0.00623 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001531 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-2.375783D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.379 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2148 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5183 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4252 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0081 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4027 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3922 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3954 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5073 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3897 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0844 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3901 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3881 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0816 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0932 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0957 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0907 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0911 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.2111 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.9538 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.8195 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4177 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 116.2529 -DE/DX = 0.0003 ! ! A6 A(3,2,22) 116.6902 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 119.8127 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.4316 -DE/DX = 0.0001 ! ! A9 A(4,3,8) 120.7478 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9634 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.3472 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.6894 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4864 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.8818 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6249 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.7646 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.9175 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.3172 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.7704 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.4128 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.8166 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.2484 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.0465 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.7021 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.678 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.4254 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.1472 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.9858 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.1439 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.2446 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5205 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5484 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.949 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.482 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.2876 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.8588 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 8.8264 -DE/DX = -0.0006 ! ! D2 D(17,1,2,22) 169.7421 -DE/DX = 0.0006 ! ! D3 D(18,1,2,3) -172.5867 -DE/DX = -0.0006 ! ! D4 D(18,1,2,22) -11.6709 -DE/DX = 0.0006 ! ! D5 D(2,1,18,19) 125.1255 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -118.3504 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 3.1228 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -56.2658 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 60.2583 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -178.2685 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 117.0001 -DE/DX = 0.0022 ! ! D12 D(1,2,3,8) -61.9842 -DE/DX = 0.0015 ! ! D13 D(22,2,3,4) -43.8402 -DE/DX = 0.001 ! ! D14 D(22,2,3,8) 137.1755 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) 179.4796 -DE/DX = -0.0004 ! ! D16 D(2,3,4,13) -0.496 -DE/DX = -0.0004 ! ! D17 D(8,3,4,5) -1.5497 -DE/DX = 0.0003 ! ! D18 D(8,3,4,13) 178.4747 -DE/DX = 0.0003 ! ! D19 D(2,3,8,7) 179.6462 -DE/DX = 0.0004 ! ! D20 D(2,3,8,9) 0.2679 -DE/DX = 0.0004 ! ! D21 D(4,3,8,7) 0.6716 -DE/DX = -0.0004 ! ! D22 D(4,3,8,9) -178.7067 -DE/DX = -0.0003 ! ! D23 D(3,4,5,6) 1.3796 -DE/DX = -0.0001 ! ! D24 D(3,4,5,12) -179.5786 -DE/DX = -0.0001 ! ! D25 D(13,4,5,6) -178.6447 -DE/DX = -0.0001 ! ! D26 D(13,4,5,12) 0.3971 -DE/DX = -0.0001 ! ! D27 D(3,4,13,14) -174.4725 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -54.297 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 65.9376 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 5.5525 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 125.728 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -114.0373 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.3199 -DE/DX = -0.0001 ! ! D34 D(4,5,6,11) 179.3795 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -179.3547 -DE/DX = -0.0001 ! ! D36 D(12,5,6,11) 0.3447 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.604 -DE/DX = 0.0001 ! ! D38 D(5,6,7,10) 179.5428 -DE/DX = 0.0001 ! ! D39 D(11,6,7,8) 179.6978 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) -0.1554 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.4275 -DE/DX = 0.0001 ! ! D42 D(6,7,8,9) 179.7954 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) -179.7184 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) -0.3505 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02984613 RMS(Int)= 0.01151315 Iteration 2 RMS(Cart)= 0.00060666 RMS(Int)= 0.01150650 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.01150650 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01150650 Iteration 1 RMS(Cart)= 0.01620517 RMS(Int)= 0.00630700 Iteration 2 RMS(Cart)= 0.00884357 RMS(Int)= 0.00704581 Iteration 3 RMS(Cart)= 0.00483938 RMS(Int)= 0.00796335 Iteration 4 RMS(Cart)= 0.00265235 RMS(Int)= 0.00857256 Iteration 5 RMS(Cart)= 0.00145496 RMS(Int)= 0.00893179 Iteration 6 RMS(Cart)= 0.00079851 RMS(Int)= 0.00913552 Iteration 7 RMS(Cart)= 0.00043836 RMS(Int)= 0.00924920 Iteration 8 RMS(Cart)= 0.00024068 RMS(Int)= 0.00931215 Iteration 9 RMS(Cart)= 0.00013216 RMS(Int)= 0.00934687 Iteration 10 RMS(Cart)= 0.00007257 RMS(Int)= 0.00936599 Iteration 11 RMS(Cart)= 0.00003985 RMS(Int)= 0.00937650 Iteration 12 RMS(Cart)= 0.00002188 RMS(Int)= 0.00938227 Iteration 13 RMS(Cart)= 0.00001202 RMS(Int)= 0.00938545 Iteration 14 RMS(Cart)= 0.00000660 RMS(Int)= 0.00938719 Iteration 15 RMS(Cart)= 0.00000362 RMS(Int)= 0.00938814 Iteration 16 RMS(Cart)= 0.00000199 RMS(Int)= 0.00938867 Iteration 17 RMS(Cart)= 0.00000109 RMS(Int)= 0.00938896 Iteration 18 RMS(Cart)= 0.00000060 RMS(Int)= 0.00938912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679895 -0.638824 0.632193 2 7 0 0.238069 0.304020 1.046078 3 6 0 1.260737 0.074057 2.011696 4 6 0 2.597628 0.354699 1.692001 5 6 0 3.562422 0.159449 2.681058 6 6 0 3.223239 -0.315152 3.942298 7 6 0 1.894229 -0.593087 4.240466 8 6 0 0.914515 -0.388244 3.278572 9 1 0 -0.124418 -0.597001 3.495340 10 1 0 1.617959 -0.963208 5.220256 11 1 0 3.994240 -0.465539 4.688480 12 1 0 4.600250 0.373019 2.449790 13 6 0 2.988858 0.850712 0.323471 14 1 0 4.073335 0.917561 0.233757 15 1 0 2.625627 0.183014 -0.462303 16 1 0 2.585488 1.847892 0.114671 17 8 0 -0.778259 -1.739231 1.137996 18 6 0 -1.595353 -0.190578 -0.493075 19 1 0 -1.518844 -0.910217 -1.309520 20 1 0 -2.625224 -0.212294 -0.132300 21 1 0 -1.374958 0.809142 -0.871629 22 1 0 0.327444 1.139811 0.489556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379461 0.000000 3 C 2.485413 1.425185 0.000000 4 C 3.585030 2.446897 1.402941 0.000000 5 C 4.778320 3.707477 2.398561 1.395416 0.000000 6 C 5.127964 4.205081 2.780309 2.429800 1.389610 7 C 4.432588 3.708340 2.411184 2.808513 2.404357 8 C 3.099718 2.433277 1.392323 2.429412 2.769189 9 H 2.916833 2.634790 2.137796 3.401073 3.850722 10 H 5.141564 4.575339 3.390926 3.891685 3.389516 11 H 6.191205 5.288491 3.863725 3.406200 2.146350 12 H 5.675158 4.582990 3.381369 2.141279 1.084520 13 C 3.971621 2.896182 2.537656 1.507303 2.522903 14 H 5.017398 3.968068 3.432678 2.149651 2.612480 15 H 3.577683 2.826710 2.827626 2.161315 3.280070 16 H 4.136945 2.959972 2.915504 2.172037 3.223598 17 O 1.215075 2.283910 2.865113 4.010995 4.982725 18 C 1.518294 2.444392 3.808039 4.759514 6.066324 19 H 2.132543 3.179615 4.441322 5.249236 6.548906 20 H 2.133233 3.139044 4.447404 5.561271 6.807359 21 H 2.200273 2.556287 3.975023 4.749754 6.117305 22 H 2.049054 1.008093 2.079370 2.686264 4.028508 6 7 8 9 10 6 C 0.000000 7 C 1.390115 0.000000 8 C 2.403348 1.388179 0.000000 9 H 3.389102 2.151781 1.081642 0.000000 10 H 2.151761 1.083191 2.143725 2.478976 0.000000 11 H 1.083442 2.151054 3.387997 4.290012 2.485391 12 H 2.144136 3.385622 3.853706 4.935241 4.284278 13 C 3.809210 4.315741 3.817136 4.674303 5.398905 14 H 3.999440 4.804610 4.577572 5.527472 5.867822 15 H 4.472787 4.822169 4.153118 4.882019 5.883935 16 H 4.442546 4.843388 4.219327 4.974938 5.908079 17 O 5.089607 4.252195 3.045113 2.699865 4.796761 18 C 6.550334 5.894540 4.534735 4.270396 6.600340 19 H 7.100919 6.523188 5.219605 5.012904 7.244330 20 H 7.128635 6.300122 4.918816 4.422873 6.871559 21 H 6.751396 6.227949 4.888720 4.755156 7.014973 22 H 4.735396 4.418945 3.233916 3.500776 5.335507 11 12 13 14 15 11 H 0.000000 12 H 2.466203 0.000000 13 C 4.668684 2.710352 0.000000 14 H 4.665166 2.342001 1.090233 0.000000 15 H 5.368825 3.523567 1.093251 1.766328 0.000000 16 H 5.315663 3.418669 1.095753 1.758802 1.762479 17 O 6.083171 5.925434 4.643536 5.604834 4.224030 18 C 7.626773 6.882122 4.771375 5.821536 4.237593 19 H 8.158911 7.295370 5.107534 6.082347 4.369162 20 H 8.192762 7.695275 5.731982 6.803033 5.276041 21 H 7.833767 6.850193 4.524697 5.560353 4.069923 22 H 5.801164 4.763126 2.682217 3.761187 2.665173 16 17 18 19 20 16 H 0.000000 17 O 5.022892 0.000000 18 C 4.690858 2.392982 0.000000 19 H 5.145972 2.688134 1.091017 0.000000 20 H 5.608643 2.712281 1.091450 1.759835 0.000000 21 H 4.211523 3.299826 1.091475 1.780069 1.775698 22 H 2.395972 3.151498 2.536266 3.293641 3.306530 21 22 21 H 0.000000 22 H 2.204618 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0680760 0.7678041 0.5959530 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.7438759708 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.09D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.017728 -0.009421 0.004301 Rot= 0.999993 0.001981 -0.001552 0.002705 Ang= 0.42 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726792261 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001132778 0.002280631 0.001188274 2 7 0.003539459 -0.001826010 -0.000837013 3 6 -0.001912933 0.001701291 0.000835854 4 6 -0.000309055 0.000655073 -0.000111546 5 6 -0.000155537 -0.000206893 -0.000000844 6 6 0.000313828 0.000159037 0.000220691 7 6 -0.000105151 0.000024047 -0.000461501 8 6 -0.000070948 -0.001654421 0.000625780 9 1 0.000398090 -0.000129318 0.000014524 10 1 -0.000051700 0.000066560 0.000001141 11 1 -0.000001260 -0.000045761 -0.000045497 12 1 -0.000079159 0.000022935 -0.000027621 13 6 -0.000031841 -0.000207778 -0.000031607 14 1 -0.000091525 0.000060884 -0.000010530 15 1 -0.000011300 0.000049450 -0.000059780 16 1 0.000075199 0.000136163 -0.000065494 17 8 0.000180580 0.000094765 -0.000203155 18 6 0.000117239 -0.000029696 -0.000168832 19 1 -0.000031932 0.000186659 0.000128325 20 1 0.000201084 -0.000020944 -0.000046854 21 1 0.000015252 -0.000212659 0.000023725 22 1 -0.000855616 -0.001104015 -0.000968041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539459 RMS 0.000771540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001903084 RMS 0.000482350 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 15 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00014 0.00144 0.00337 0.01521 0.01717 Eigenvalues --- 0.01899 0.01977 0.02189 0.02196 0.02241 Eigenvalues --- 0.02279 0.02365 0.02526 0.04443 0.06249 Eigenvalues --- 0.06404 0.06738 0.06921 0.12550 0.13632 Eigenvalues --- 0.14414 0.15466 0.15731 0.15786 0.15935 Eigenvalues --- 0.16022 0.16127 0.16315 0.16513 0.16816 Eigenvalues --- 0.20776 0.21526 0.22076 0.22434 0.23819 Eigenvalues --- 0.25619 0.26082 0.31967 0.32607 0.33288 Eigenvalues --- 0.34172 0.34513 0.34732 0.34762 0.35034 Eigenvalues --- 0.35453 0.35598 0.35619 0.36021 0.36308 Eigenvalues --- 0.38986 0.41897 0.42627 0.46563 0.47169 Eigenvalues --- 0.47367 0.47637 0.49208 0.906411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.39242572D-04 EMin= 1.43035562D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03916231 RMS(Int)= 0.00105682 Iteration 2 RMS(Cart)= 0.00137984 RMS(Int)= 0.00015826 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00015826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015826 Iteration 1 RMS(Cart)= 0.00003441 RMS(Int)= 0.00001350 Iteration 2 RMS(Cart)= 0.00001882 RMS(Int)= 0.00001508 Iteration 3 RMS(Cart)= 0.00001029 RMS(Int)= 0.00001704 Iteration 4 RMS(Cart)= 0.00000563 RMS(Int)= 0.00001833 Iteration 5 RMS(Cart)= 0.00000308 RMS(Int)= 0.00001909 Iteration 6 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001952 Iteration 7 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60680 -0.00141 0.00000 0.00073 0.00073 2.60753 R2 2.29616 -0.00018 0.00000 -0.00081 -0.00081 2.29535 R3 2.86916 -0.00016 0.00000 0.00010 0.00010 2.86926 R4 2.69321 -0.00096 0.00000 -0.00603 -0.00603 2.68718 R5 1.90502 -0.00046 0.00000 -0.00077 -0.00077 1.90425 R6 2.65117 -0.00027 0.00000 0.00146 0.00149 2.65267 R7 2.63111 0.00078 0.00000 0.00152 0.00155 2.63266 R8 2.63695 -0.00008 0.00000 -0.00084 -0.00084 2.63612 R9 2.84839 0.00015 0.00000 0.00060 0.00060 2.84899 R10 2.62598 -0.00005 0.00000 0.00026 0.00023 2.62622 R11 2.04945 -0.00007 0.00000 -0.00012 -0.00012 2.04933 R12 2.62694 0.00015 0.00000 -0.00013 -0.00016 2.62678 R13 2.04741 -0.00003 0.00000 -0.00017 -0.00017 2.04724 R14 2.62328 -0.00020 0.00000 -0.00008 -0.00008 2.62320 R15 2.04693 -0.00001 0.00000 0.00005 0.00005 2.04699 R16 2.04401 -0.00035 0.00000 -0.00158 -0.00158 2.04242 R17 2.06024 -0.00009 0.00000 -0.00036 -0.00036 2.05988 R18 2.06594 0.00002 0.00000 0.00047 0.00047 2.06641 R19 2.07067 0.00011 0.00000 0.00055 0.00055 2.07122 R20 2.06172 -0.00022 0.00000 -0.00075 -0.00075 2.06097 R21 2.06254 -0.00020 0.00000 -0.00064 -0.00064 2.06190 R22 2.06259 -0.00020 0.00000 -0.00051 -0.00051 2.06208 A1 2.15072 0.00004 0.00000 0.00287 0.00286 2.15359 A2 2.00624 -0.00015 0.00000 -0.00170 -0.00170 2.00455 A3 2.12595 0.00011 0.00000 -0.00115 -0.00115 2.12480 A4 2.17792 0.00141 0.00000 0.00939 0.00866 2.18657 A5 2.04882 -0.00190 0.00000 -0.02497 -0.02563 2.02319 A6 2.03108 0.00065 0.00000 0.00019 -0.00065 2.03042 A7 2.09107 -0.00172 0.00000 -0.00506 -0.00540 2.08566 A8 2.08476 0.00171 0.00000 0.00668 0.00633 2.09110 A9 2.10682 0.00002 0.00000 -0.00021 -0.00045 2.10637 A10 2.05935 0.00005 0.00000 0.00043 0.00048 2.05982 A11 2.11772 -0.00011 0.00000 0.00021 0.00018 2.11790 A12 2.10612 0.00006 0.00000 -0.00064 -0.00066 2.10546 A13 2.12039 0.00012 0.00000 0.00058 0.00057 2.12096 A14 2.07480 -0.00012 0.00000 -0.00070 -0.00070 2.07410 A15 2.08792 -0.00001 0.00000 0.00010 0.00010 2.08802 A16 2.09015 -0.00014 0.00000 -0.00155 -0.00159 2.08856 A17 2.09301 0.00005 0.00000 0.00052 0.00054 2.09355 A18 2.10002 0.00008 0.00000 0.00103 0.00105 2.10107 A19 2.09048 0.00023 0.00000 0.00262 0.00261 2.09308 A20 2.10154 -0.00007 0.00000 -0.00036 -0.00035 2.10118 A21 2.09115 -0.00016 0.00000 -0.00224 -0.00224 2.08891 A22 2.09900 -0.00028 0.00000 -0.00175 -0.00171 2.09730 A23 2.07748 0.00029 0.00000 0.00266 0.00263 2.08011 A24 2.10661 -0.00001 0.00000 -0.00089 -0.00091 2.10570 A25 1.93165 0.00001 0.00000 -0.00038 -0.00038 1.93127 A26 1.94482 0.00009 0.00000 0.00147 0.00147 1.94628 A27 1.95728 0.00009 0.00000 0.00144 0.00144 1.95872 A28 1.88473 -0.00002 0.00000 -0.00159 -0.00159 1.88314 A29 1.86993 -0.00012 0.00000 -0.00193 -0.00193 1.86801 A30 1.87186 -0.00006 0.00000 0.00078 0.00078 1.87264 A31 1.89400 0.00007 0.00000 -0.00088 -0.00088 1.89311 A32 1.89450 -0.00004 0.00000 -0.00002 -0.00002 1.89447 A33 1.98855 -0.00002 0.00000 0.00124 0.00124 1.98979 A34 1.87591 -0.00001 0.00000 0.00014 0.00014 1.87605 A35 1.90758 -0.00006 0.00000 -0.00025 -0.00025 1.90733 A36 1.90012 0.00005 0.00000 -0.00027 -0.00027 1.89985 D1 0.11220 -0.00046 0.00000 0.04399 0.04367 0.15587 D2 3.00428 0.00038 0.00000 -0.03076 -0.03044 2.97384 D3 -3.05404 -0.00025 0.00000 0.04503 0.04470 -3.00934 D4 -0.16196 0.00058 0.00000 -0.02973 -0.02940 -0.19136 D5 2.18393 -0.00011 0.00000 -0.00261 -0.00261 2.18132 D6 -2.06557 -0.00010 0.00000 -0.00294 -0.00294 -2.06851 D7 0.05458 -0.00007 0.00000 -0.00248 -0.00248 0.05210 D8 -0.98193 0.00010 0.00000 -0.00153 -0.00153 -0.98346 D9 1.05176 0.00011 0.00000 -0.00186 -0.00186 1.04990 D10 -3.11128 0.00013 0.00000 -0.00140 -0.00140 -3.11267 D11 2.19911 0.00125 0.00000 0.00000 -0.00000 2.19911 D12 -0.97743 0.00161 0.00000 0.04605 0.04600 -0.93143 D13 -0.69525 0.00075 0.00000 0.07733 0.07758 -0.61767 D14 2.41139 0.00111 0.00000 0.12338 0.12358 2.53497 D15 3.10345 0.00025 0.00000 0.02513 0.02495 3.12839 D16 -0.03954 0.00025 0.00000 0.02812 0.02795 -0.01159 D17 -0.00274 -0.00015 0.00000 -0.02164 -0.02160 -0.02435 D18 3.13746 -0.00015 0.00000 -0.01866 -0.01860 3.11886 D19 -3.11961 -0.00015 0.00000 -0.02366 -0.02377 3.13981 D20 0.03636 -0.00012 0.00000 -0.02505 -0.02513 0.01123 D21 -0.01329 0.00018 0.00000 0.02272 0.02269 0.00940 D22 -3.14051 0.00021 0.00000 0.02132 0.02133 -3.11918 D23 0.01476 0.00002 0.00000 0.00832 0.00827 0.02304 D24 -3.14038 0.00004 0.00000 0.00619 0.00618 -3.13420 D25 -3.12545 0.00002 0.00000 0.00535 0.00529 -3.12016 D26 0.00260 0.00004 0.00000 0.00323 0.00320 0.00580 D27 -3.04361 -0.00002 0.00000 -0.00969 -0.00970 -3.05330 D28 -0.94610 0.00002 0.00000 -0.01097 -0.01098 -0.95708 D29 1.15251 0.00007 0.00000 -0.00794 -0.00795 1.14456 D30 0.09656 -0.00002 0.00000 -0.00662 -0.00661 0.08995 D31 2.19406 0.00002 0.00000 -0.00790 -0.00790 2.18616 D32 -1.99051 0.00007 0.00000 -0.00487 -0.00487 -1.99537 D33 -0.01073 0.00009 0.00000 0.00414 0.00415 -0.00657 D34 3.13231 -0.00001 0.00000 -0.00170 -0.00168 3.13063 D35 -3.13867 0.00007 0.00000 0.00629 0.00627 -3.13240 D36 0.00437 -0.00003 0.00000 0.00044 0.00043 0.00480 D37 -0.00564 -0.00006 0.00000 -0.00353 -0.00350 -0.00914 D38 -3.14133 -0.00007 0.00000 -0.00678 -0.00679 3.13507 D39 3.13450 0.00003 0.00000 0.00234 0.00236 3.13686 D40 -0.00118 0.00003 0.00000 -0.00091 -0.00092 -0.00211 D41 0.01749 -0.00007 0.00000 -0.00979 -0.00981 0.00769 D42 -3.13871 -0.00010 0.00000 -0.00834 -0.00840 3.13608 D43 -3.12997 -0.00006 0.00000 -0.00655 -0.00654 -3.13651 D44 -0.00299 -0.00010 0.00000 -0.00510 -0.00513 -0.00812 Item Value Threshold Converged? Maximum Force 0.002039 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.134568 0.001800 NO RMS Displacement 0.039072 0.001200 NO Predicted change in Energy=-1.765710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701550 -0.621535 0.662818 2 7 0 0.227816 0.315739 1.065025 3 6 0 1.248127 0.098511 2.031383 4 6 0 2.584860 0.367117 1.697531 5 6 0 3.558865 0.158353 2.674097 6 6 0 3.231707 -0.327156 3.934497 7 6 0 1.905043 -0.606825 4.240981 8 6 0 0.914714 -0.390043 3.292732 9 1 0 -0.119852 -0.608229 3.516798 10 1 0 1.637607 -0.991366 5.217695 11 1 0 4.010021 -0.489417 4.670400 12 1 0 4.595057 0.368263 2.432660 13 6 0 2.965572 0.868529 0.327652 14 1 0 4.049240 0.933417 0.229432 15 1 0 2.595978 0.205202 -0.459197 16 1 0 2.564548 1.868422 0.125904 17 8 0 -0.846257 -1.696658 1.209207 18 6 0 -1.568270 -0.198361 -0.509825 19 1 0 -1.482972 -0.953044 -1.292532 20 1 0 -2.609255 -0.180696 -0.183383 21 1 0 -1.311325 0.778817 -0.921932 22 1 0 0.357414 1.100959 0.446908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379846 0.000000 3 C 2.488509 1.421995 0.000000 4 C 3.584488 2.440975 1.403731 0.000000 5 C 4.775417 3.702671 2.399202 1.394973 0.000000 6 C 5.124554 4.203635 2.781658 2.429906 1.389733 7 C 4.426940 3.708222 2.410677 2.807108 2.403279 8 C 3.095536 2.435700 1.393144 2.430503 2.770376 9 H 2.912687 2.643062 2.139464 3.402425 3.851071 10 H 5.133744 4.576101 3.390001 3.890285 3.388654 11 H 6.186846 5.286972 3.864987 3.406271 2.146712 12 H 5.671515 4.576677 3.381675 2.140399 1.084457 13 C 3.972457 2.888703 2.538749 1.507622 2.522331 14 H 5.017539 3.960179 3.433704 2.149516 2.611049 15 H 3.579959 2.818451 2.833915 2.162826 3.278244 16 H 4.141927 2.958562 2.914858 2.173555 3.225878 17 O 1.214648 2.285642 2.878376 4.033632 4.999207 18 C 1.518345 2.443435 3.804992 4.737159 6.045835 19 H 2.131646 3.177213 4.428666 5.218291 6.510720 20 H 2.133010 3.139099 4.456741 5.551285 6.806310 21 H 2.200965 2.555659 3.966823 4.712891 6.085651 22 H 2.033472 1.007688 2.075773 2.657837 4.012252 6 7 8 9 10 6 C 0.000000 7 C 1.390031 0.000000 8 C 2.405052 1.388137 0.000000 9 H 3.389162 2.150498 1.080803 0.000000 10 H 2.151494 1.083219 2.142346 2.475582 0.000000 11 H 1.083353 2.151538 3.389509 4.289611 2.485926 12 H 2.144258 3.384818 3.854825 4.935509 4.283867 13 C 3.809176 4.314573 3.818603 4.676677 5.397705 14 H 3.998113 4.802338 4.578275 5.528541 5.865452 15 H 4.471253 4.819591 4.154268 4.883230 5.880251 16 H 4.446464 4.847232 4.225094 4.983770 5.913031 17 O 5.092399 4.236631 3.024787 2.652794 4.768123 18 C 6.542810 5.899229 4.545480 4.298790 6.611428 19 H 7.066949 6.497560 5.204855 5.010653 7.219594 20 H 7.148092 6.335256 4.954347 4.480095 6.918429 21 H 6.741455 6.238646 4.907634 4.800607 7.037383 22 H 4.739657 4.439220 3.260734 3.545889 5.364431 11 12 13 14 15 11 H 0.000000 12 H 2.466852 0.000000 13 C 4.668442 2.708606 0.000000 14 H 4.663495 2.339130 1.090043 0.000000 15 H 5.366077 3.519339 1.093497 1.765355 0.000000 16 H 5.319891 3.419732 1.096042 1.757630 1.763415 17 O 6.084465 5.947153 4.678393 5.642972 4.271958 18 C 7.618186 6.853165 4.732372 5.777874 4.184063 19 H 8.120620 7.250196 5.072738 6.039907 4.321321 20 H 8.213971 7.684214 5.695676 6.763669 5.226800 21 H 7.822999 6.804938 4.456608 5.484997 3.976201 22 H 5.805921 4.736842 2.621209 3.702019 2.575768 16 17 18 19 20 16 H 0.000000 17 O 5.051428 0.000000 18 C 4.664324 2.391917 0.000000 19 H 5.133717 2.686459 1.090621 0.000000 20 H 5.573399 2.710278 1.091112 1.759331 0.000000 21 H 4.160239 3.299397 1.091206 1.779368 1.775033 22 H 2.358704 3.139519 2.512335 3.260614 3.292572 21 22 21 H 0.000000 22 H 2.182244 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0631166 0.7719196 0.5948551 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.9564584533 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.08D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.026912 0.017195 0.027431 Rot= 0.999995 0.001040 -0.001908 0.002494 Ang= 0.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726957886 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001291443 0.001047685 0.001647009 2 7 0.002210656 -0.000134780 -0.002502515 3 6 -0.000798372 -0.002665695 -0.000121569 4 6 -0.000272627 0.002015122 0.000654570 5 6 -0.000025425 0.000000996 0.000006500 6 6 0.000064947 0.000009474 -0.000019063 7 6 0.000011194 0.000022125 -0.000090268 8 6 0.000087132 -0.000019496 0.000249528 9 1 -0.000007949 -0.000007612 -0.000040411 10 1 0.000005244 0.000010515 0.000008516 11 1 -0.000025044 0.000004706 0.000007231 12 1 0.000006016 -0.000018411 -0.000017641 13 6 -0.000007291 -0.000052027 0.000040648 14 1 0.000011741 -0.000005458 -0.000003997 15 1 0.000045730 -0.000014218 -0.000039620 16 1 -0.000011716 0.000030492 0.000021548 17 8 0.000004784 -0.000234738 0.000126124 18 6 0.000007040 0.000024101 0.000072416 19 1 -0.000023403 -0.000013573 -0.000062025 20 1 -0.000001614 -0.000018550 -0.000018336 21 1 0.000028052 -0.000024190 0.000003945 22 1 -0.000017652 0.000043532 0.000077409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665695 RMS 0.000664659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194485 RMS 0.000328251 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 15 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.66D-04 DEPred=-1.77D-04 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 1.1730D+00 5.6391D-01 Trust test= 9.38D-01 RLast= 1.88D-01 DXMaxT set to 6.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00144 0.00378 0.01513 0.01717 Eigenvalues --- 0.01897 0.01985 0.02177 0.02197 0.02241 Eigenvalues --- 0.02279 0.02365 0.02526 0.04441 0.06244 Eigenvalues --- 0.06400 0.06739 0.06909 0.12576 0.13546 Eigenvalues --- 0.14430 0.15460 0.15729 0.15782 0.15928 Eigenvalues --- 0.16027 0.16126 0.16304 0.16511 0.16818 Eigenvalues --- 0.20734 0.21505 0.22068 0.22437 0.23816 Eigenvalues --- 0.25470 0.26060 0.31976 0.32605 0.33286 Eigenvalues --- 0.34170 0.34507 0.34735 0.34753 0.35022 Eigenvalues --- 0.35435 0.35587 0.35618 0.35921 0.36308 Eigenvalues --- 0.38929 0.41883 0.42314 0.46527 0.47167 Eigenvalues --- 0.47364 0.47630 0.49201 0.907101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.70211196D-06 EMin= 1.43063755D-04 Quartic linear search produced a step of -0.03854. Iteration 1 RMS(Cart)= 0.00314385 RMS(Int)= 0.00001131 Iteration 2 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000372 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60753 -0.00019 -0.00003 -0.00107 -0.00109 2.60644 R2 2.29535 0.00026 0.00003 0.00043 0.00046 2.29582 R3 2.86926 -0.00001 -0.00000 -0.00000 -0.00000 2.86925 R4 2.68718 -0.00011 0.00023 -0.00040 -0.00017 2.68702 R5 1.90425 -0.00002 0.00003 -0.00017 -0.00014 1.90411 R6 2.65267 0.00002 -0.00006 0.00012 0.00006 2.65272 R7 2.63266 0.00012 -0.00006 0.00024 0.00018 2.63284 R8 2.63612 -0.00003 0.00003 -0.00009 -0.00006 2.63605 R9 2.84899 -0.00002 -0.00002 -0.00005 -0.00007 2.84892 R10 2.62622 -0.00006 -0.00001 -0.00009 -0.00010 2.62612 R11 2.04933 0.00001 0.00000 -0.00001 -0.00000 2.04932 R12 2.62678 -0.00000 0.00001 -0.00004 -0.00003 2.62674 R13 2.04724 -0.00001 0.00001 -0.00003 -0.00002 2.04722 R14 2.62320 -0.00002 0.00000 -0.00004 -0.00003 2.62316 R15 2.04699 0.00000 -0.00000 0.00001 0.00000 2.04699 R16 2.04242 0.00000 0.00006 -0.00003 0.00003 2.04245 R17 2.05988 0.00001 0.00001 0.00004 0.00006 2.05994 R18 2.06641 0.00002 -0.00002 0.00007 0.00005 2.06646 R19 2.07122 0.00003 -0.00002 -0.00003 -0.00005 2.07117 R20 2.06097 0.00005 0.00003 0.00010 0.00013 2.06110 R21 2.06190 -0.00000 0.00002 -0.00005 -0.00003 2.06188 R22 2.06208 -0.00002 0.00002 -0.00006 -0.00004 2.06204 A1 2.15359 -0.00004 -0.00011 -0.00011 -0.00022 2.15336 A2 2.00455 0.00001 0.00007 0.00011 0.00018 2.00472 A3 2.12480 0.00003 0.00004 0.00002 0.00007 2.12487 A4 2.18657 -0.00003 -0.00033 0.00010 -0.00023 2.18635 A5 2.02319 0.00041 0.00099 0.00091 0.00191 2.02510 A6 2.03042 -0.00005 0.00003 0.00133 0.00136 2.03178 A7 2.08566 -0.00021 0.00021 -0.00121 -0.00099 2.08467 A8 2.09110 0.00029 -0.00024 0.00138 0.00115 2.09224 A9 2.10637 -0.00006 0.00002 -0.00018 -0.00015 2.10622 A10 2.05982 0.00005 -0.00002 0.00019 0.00017 2.05999 A11 2.11790 0.00006 -0.00001 0.00023 0.00022 2.11812 A12 2.10546 -0.00011 0.00003 -0.00041 -0.00039 2.10507 A13 2.12096 0.00002 -0.00002 -0.00000 -0.00003 2.12093 A14 2.07410 -0.00002 0.00003 -0.00007 -0.00004 2.07406 A15 2.08802 0.00000 -0.00000 0.00007 0.00006 2.08809 A16 2.08856 -0.00002 0.00006 -0.00013 -0.00006 2.08849 A17 2.09355 0.00003 -0.00002 0.00023 0.00020 2.09375 A18 2.10107 -0.00001 -0.00004 -0.00010 -0.00014 2.10093 A19 2.09308 0.00005 -0.00010 0.00027 0.00017 2.09326 A20 2.10118 -0.00003 0.00001 -0.00017 -0.00015 2.10103 A21 2.08891 -0.00002 0.00009 -0.00011 -0.00002 2.08889 A22 2.09730 -0.00002 0.00007 -0.00015 -0.00009 2.09721 A23 2.08011 -0.00003 -0.00010 -0.00011 -0.00021 2.07990 A24 2.10570 0.00005 0.00004 0.00026 0.00029 2.10599 A25 1.93127 -0.00001 0.00001 -0.00021 -0.00019 1.93108 A26 1.94628 0.00007 -0.00006 0.00038 0.00032 1.94661 A27 1.95872 -0.00004 -0.00006 -0.00010 -0.00016 1.95856 A28 1.88314 -0.00004 0.00006 -0.00026 -0.00020 1.88294 A29 1.86801 0.00001 0.00007 0.00007 0.00015 1.86815 A30 1.87264 0.00001 -0.00003 0.00011 0.00008 1.87272 A31 1.89311 0.00006 0.00003 0.00033 0.00037 1.89348 A32 1.89447 0.00002 0.00000 0.00025 0.00025 1.89472 A33 1.98979 -0.00004 -0.00005 -0.00029 -0.00033 1.98946 A34 1.87605 -0.00003 -0.00001 -0.00015 -0.00016 1.87589 A35 1.90733 -0.00002 0.00001 -0.00034 -0.00033 1.90699 A36 1.89985 0.00002 0.00001 0.00021 0.00022 1.90006 D1 0.15587 -0.00060 -0.00168 -0.00344 -0.00511 0.15076 D2 2.97384 0.00059 0.00117 0.00536 0.00652 2.98036 D3 -3.00934 -0.00059 -0.00172 -0.00222 -0.00394 -3.01327 D4 -0.19136 0.00060 0.00113 0.00657 0.00769 -0.18367 D5 2.18132 -0.00001 0.00010 -0.00162 -0.00152 2.17980 D6 -2.06851 -0.00001 0.00011 -0.00149 -0.00137 -2.06988 D7 0.05210 0.00000 0.00010 -0.00123 -0.00114 0.05097 D8 -0.98346 0.00000 0.00006 -0.00043 -0.00037 -0.98383 D9 1.04990 0.00001 0.00007 -0.00030 -0.00023 1.04967 D10 -3.11267 0.00002 0.00005 -0.00004 0.00001 -3.11266 D11 2.19911 0.00219 0.00000 0.00000 0.00001 2.19912 D12 -0.93143 0.00144 -0.00177 0.00150 -0.00027 -0.93170 D13 -0.61767 0.00092 -0.00299 -0.00876 -0.01175 -0.62942 D14 2.53497 0.00017 -0.00476 -0.00726 -0.01203 2.52294 D15 3.12839 -0.00041 -0.00096 0.00104 0.00009 3.12848 D16 -0.01159 -0.00044 -0.00108 0.00079 -0.00028 -0.01187 D17 -0.02435 0.00034 0.00083 -0.00046 0.00037 -0.02397 D18 3.11886 0.00031 0.00072 -0.00071 0.00000 3.11886 D19 3.13981 0.00041 0.00092 -0.00069 0.00023 3.14004 D20 0.01123 0.00046 0.00097 -0.00029 0.00068 0.01191 D21 0.00940 -0.00035 -0.00087 0.00083 -0.00004 0.00935 D22 -3.11918 -0.00030 -0.00082 0.00123 0.00040 -3.11878 D23 0.02304 -0.00014 -0.00032 -0.00018 -0.00049 0.02254 D24 -3.13420 -0.00010 -0.00024 -0.00030 -0.00054 -3.13474 D25 -3.12016 -0.00011 -0.00020 0.00008 -0.00012 -3.12028 D26 0.00580 -0.00007 -0.00012 -0.00005 -0.00017 0.00562 D27 -3.05330 0.00000 0.00037 -0.00509 -0.00471 -3.05801 D28 -0.95708 -0.00001 0.00042 -0.00531 -0.00488 -0.96197 D29 1.14456 0.00003 0.00031 -0.00497 -0.00466 1.13990 D30 0.08995 -0.00003 0.00025 -0.00535 -0.00509 0.08485 D31 2.18616 -0.00004 0.00030 -0.00557 -0.00526 2.18090 D32 -1.99537 -0.00001 0.00019 -0.00523 -0.00504 -2.00042 D33 -0.00657 -0.00007 -0.00016 0.00044 0.00028 -0.00629 D34 3.13063 0.00003 0.00006 0.00024 0.00031 3.13093 D35 -3.13240 -0.00011 -0.00024 0.00057 0.00033 -3.13207 D36 0.00480 -0.00001 -0.00002 0.00037 0.00035 0.00515 D37 -0.00914 0.00007 0.00013 -0.00007 0.00007 -0.00907 D38 3.13507 0.00012 0.00026 -0.00017 0.00009 3.13517 D39 3.13686 -0.00003 -0.00009 0.00013 0.00004 3.13690 D40 -0.00211 0.00002 0.00004 0.00003 0.00007 -0.00204 D41 0.00769 0.00014 0.00038 -0.00056 -0.00018 0.00750 D42 3.13608 0.00009 0.00032 -0.00097 -0.00064 3.13543 D43 -3.13651 0.00009 0.00025 -0.00046 -0.00021 -3.13672 D44 -0.00812 0.00004 0.00020 -0.00087 -0.00067 -0.00879 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.009952 0.001800 NO RMS Displacement 0.003143 0.001200 NO Predicted change in Energy=-1.619485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699844 -0.621924 0.661089 2 7 0 0.228900 0.314997 1.063568 3 6 0 1.247993 0.097819 2.031092 4 6 0 2.584826 0.366203 1.697333 5 6 0 3.558799 0.157885 2.673978 6 6 0 3.231532 -0.326478 3.934733 7 6 0 1.904813 -0.605709 4.241301 8 6 0 0.914478 -0.389769 3.292892 9 1 0 -0.120118 -0.608151 3.516705 10 1 0 1.637363 -0.989292 5.218389 11 1 0 4.009623 -0.488232 4.670963 12 1 0 4.595040 0.367201 2.432250 13 6 0 2.966158 0.866531 0.327273 14 1 0 4.049787 0.935755 0.231294 15 1 0 2.601245 0.200207 -0.459267 16 1 0 2.561284 1.864318 0.122937 17 8 0 -0.841670 -1.698957 1.205012 18 6 0 -1.569005 -0.197364 -0.509242 19 1 0 -1.483273 -0.949468 -1.294474 20 1 0 -2.609656 -0.182729 -0.181638 21 1 0 -1.314263 0.781402 -0.918887 22 1 0 0.353078 1.105756 0.451552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379267 0.000000 3 C 2.487773 1.421908 0.000000 4 C 3.583191 2.440219 1.403761 0.000000 5 C 4.774502 3.702207 2.399320 1.394940 0.000000 6 C 5.124427 4.203674 2.781780 2.429813 1.389681 7 C 4.427463 3.708689 2.410682 2.806921 2.403174 8 C 3.096178 2.436513 1.393238 2.430506 2.770453 9 H 2.913901 2.644219 2.139432 3.402382 3.851160 10 H 5.134831 4.576842 3.390027 3.890101 3.388504 11 H 6.186764 5.286998 3.865097 3.406256 2.146778 12 H 5.670202 4.575937 3.381748 2.140343 1.084454 13 C 3.970706 2.887716 2.538899 1.507583 2.521989 14 H 5.016980 3.959445 3.433869 2.149366 2.610145 15 H 3.581660 2.821387 2.836135 2.163042 3.276573 16 H 4.135936 2.953845 2.913127 2.173390 3.227190 17 O 1.214893 2.285199 2.877065 4.030898 4.996984 18 C 1.518343 2.443094 3.804722 4.737182 6.045947 19 H 2.131964 3.176598 4.428997 5.218364 6.511324 20 H 2.133181 3.139374 4.456046 5.551081 6.805910 21 H 2.200717 2.555193 3.966714 4.713797 6.086394 22 H 2.034068 1.007613 2.076478 2.660753 4.014261 6 7 8 9 10 6 C 0.000000 7 C 1.390013 0.000000 8 C 2.405141 1.388119 0.000000 9 H 3.389343 2.150673 1.080821 0.000000 10 H 2.151388 1.083221 2.142319 2.475831 0.000000 11 H 1.083340 2.151426 3.389498 4.289692 2.485630 12 H 2.144248 3.384751 3.854899 4.935592 4.283748 13 C 3.808866 4.314343 3.818713 4.676779 5.397480 14 H 3.997278 4.801789 4.578270 5.528624 5.864871 15 H 4.470111 4.819737 4.155953 4.885449 5.880456 16 H 4.447314 4.846948 4.223918 4.982035 5.912728 17 O 5.091762 4.237619 3.026098 2.656015 4.770370 18 C 6.542991 5.899307 4.545429 4.298403 6.611634 19 H 7.068388 6.499393 5.206381 5.012198 7.222004 20 H 7.147353 6.334173 4.953256 4.478451 6.917226 21 H 6.741607 6.238114 4.906934 4.799095 7.036591 22 H 4.740184 4.438378 3.259598 3.543523 5.362962 11 12 13 14 15 11 H 0.000000 12 H 2.467045 0.000000 13 C 4.668173 2.708047 0.000000 14 H 4.662618 2.337683 1.090072 0.000000 15 H 5.364395 3.516245 1.093524 1.765271 0.000000 16 H 5.321345 3.422053 1.096017 1.757729 1.763469 17 O 6.083890 5.944152 4.674581 5.640584 4.269697 18 C 7.618413 6.853216 4.732793 5.779549 4.189456 19 H 8.122259 7.250378 5.072017 6.041258 4.324651 20 H 8.213156 7.683911 5.696459 6.765332 5.232323 21 H 7.823180 6.805993 4.458942 5.488149 3.985001 22 H 5.806424 4.739501 2.626949 3.707165 2.589182 16 17 18 19 20 16 H 0.000000 17 O 5.044592 0.000000 18 C 4.659343 2.392167 0.000000 19 H 5.126879 2.687158 1.090688 0.000000 20 H 5.569721 2.710631 1.091097 1.759270 0.000000 21 H 4.156678 3.299465 1.091186 1.779197 1.775142 22 H 2.357876 3.140309 2.513096 3.262628 3.292251 21 22 21 H 0.000000 22 H 2.182506 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0637155 0.7718241 0.5950610 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.9753182400 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.08D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.001712 -0.000902 -0.001571 Rot= 1.000000 -0.000036 0.000118 -0.000110 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(RB3LYP) = -479.726959230 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001424277 0.000724013 0.001586569 2 7 0.002034149 -0.000112981 -0.002182355 3 6 -0.000491460 -0.002537627 -0.000118426 4 6 -0.000247026 0.001952535 0.000674377 5 6 0.000012423 0.000013372 0.000021658 6 6 0.000029363 0.000002581 -0.000013836 7 6 -0.000020593 -0.000000012 -0.000029761 8 6 0.000042208 0.000003852 0.000046915 9 1 -0.000006423 -0.000000705 -0.000007474 10 1 -0.000002638 0.000002204 0.000005498 11 1 -0.000009349 0.000002570 0.000002115 12 1 0.000007117 -0.000004353 -0.000004582 13 6 0.000014645 -0.000045068 0.000013054 14 1 -0.000002301 0.000010353 0.000000175 15 1 -0.000011389 0.000005728 -0.000000026 16 1 0.000005956 0.000024584 -0.000008141 17 8 0.000013107 -0.000037574 0.000011669 18 6 0.000002850 0.000000196 0.000037226 19 1 -0.000003595 -0.000005618 -0.000008967 20 1 -0.000004261 -0.000007340 -0.000004407 21 1 0.000008476 0.000001619 -0.000005209 22 1 0.000053015 0.000007673 -0.000016071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002537627 RMS 0.000615752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002167901 RMS 0.000319147 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 15 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.34D-06 DEPred=-1.62D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 1.1730D+00 7.3014D-02 Trust test= 8.30D-01 RLast= 2.43D-02 DXMaxT set to 6.97D-01 ITU= 1 1 0 Eigenvalues --- 0.00014 0.00150 0.00478 0.01535 0.01717 Eigenvalues --- 0.01897 0.01967 0.02175 0.02194 0.02241 Eigenvalues --- 0.02280 0.02365 0.02526 0.04432 0.06243 Eigenvalues --- 0.06406 0.06757 0.06874 0.12503 0.13565 Eigenvalues --- 0.14364 0.15435 0.15742 0.15813 0.15925 Eigenvalues --- 0.15995 0.16125 0.16246 0.16518 0.16837 Eigenvalues --- 0.20587 0.21159 0.22086 0.22416 0.23796 Eigenvalues --- 0.24444 0.26034 0.31905 0.32604 0.33271 Eigenvalues --- 0.34168 0.34391 0.34720 0.34760 0.34919 Eigenvalues --- 0.35381 0.35514 0.35613 0.35736 0.36294 Eigenvalues --- 0.38995 0.41826 0.41906 0.46554 0.47161 Eigenvalues --- 0.47349 0.47619 0.49167 0.901001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.80416185D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72368 0.27632 Iteration 1 RMS(Cart)= 0.00086776 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60644 0.00002 0.00030 -0.00016 0.00014 2.60658 R2 2.29582 0.00004 -0.00013 0.00016 0.00003 2.29584 R3 2.86925 -0.00002 0.00000 -0.00010 -0.00010 2.86915 R4 2.68702 -0.00000 0.00005 -0.00003 0.00001 2.68703 R5 1.90411 0.00002 0.00004 0.00002 0.00006 1.90417 R6 2.65272 0.00001 -0.00002 0.00005 0.00004 2.65276 R7 2.63284 0.00001 -0.00005 0.00008 0.00004 2.63287 R8 2.63605 0.00002 0.00002 0.00000 0.00002 2.63608 R9 2.84892 -0.00000 0.00002 -0.00002 0.00000 2.84892 R10 2.62612 -0.00002 0.00003 -0.00006 -0.00003 2.62609 R11 2.04932 0.00001 0.00000 0.00002 0.00002 2.04934 R12 2.62674 0.00001 0.00001 -0.00000 0.00001 2.62675 R13 2.04722 -0.00001 0.00001 -0.00002 -0.00002 2.04720 R14 2.62316 -0.00002 0.00001 -0.00005 -0.00004 2.62313 R15 2.04699 0.00000 -0.00000 0.00001 0.00001 2.04700 R16 2.04245 0.00000 -0.00001 0.00002 0.00001 2.04246 R17 2.05994 -0.00000 -0.00002 0.00001 -0.00001 2.05993 R18 2.06646 -0.00000 -0.00001 -0.00000 -0.00002 2.06644 R19 2.07117 0.00002 0.00001 0.00008 0.00009 2.07126 R20 2.06110 0.00001 -0.00004 0.00006 0.00002 2.06112 R21 2.06188 0.00000 0.00001 0.00001 0.00002 2.06190 R22 2.06204 0.00001 0.00001 -0.00001 0.00000 2.06205 A1 2.15336 -0.00002 0.00006 -0.00012 -0.00006 2.15330 A2 2.00472 0.00002 -0.00005 0.00009 0.00004 2.00476 A3 2.12487 0.00000 -0.00002 0.00004 0.00002 2.12489 A4 2.18635 0.00010 0.00006 -0.00020 -0.00013 2.18621 A5 2.02510 0.00032 -0.00053 0.00047 -0.00005 2.02505 A6 2.03178 -0.00012 -0.00038 -0.00017 -0.00054 2.03124 A7 2.08467 -0.00002 0.00027 -0.00029 -0.00002 2.08465 A8 2.09224 0.00004 -0.00032 0.00044 0.00012 2.09236 A9 2.10622 -0.00002 0.00004 -0.00014 -0.00010 2.10612 A10 2.05999 0.00002 -0.00005 0.00012 0.00008 2.06006 A11 2.11812 0.00000 -0.00006 0.00010 0.00004 2.11816 A12 2.10507 -0.00002 0.00011 -0.00023 -0.00012 2.10496 A13 2.12093 -0.00001 0.00001 -0.00002 -0.00001 2.12092 A14 2.07406 0.00000 0.00001 -0.00002 -0.00001 2.07406 A15 2.08809 0.00001 -0.00002 0.00003 0.00001 2.08810 A16 2.08849 -0.00000 0.00002 -0.00007 -0.00005 2.08844 A17 2.09375 0.00001 -0.00006 0.00012 0.00006 2.09381 A18 2.10093 -0.00000 0.00004 -0.00005 -0.00001 2.10092 A19 2.09326 0.00001 -0.00005 0.00012 0.00007 2.09332 A20 2.10103 -0.00001 0.00004 -0.00005 -0.00001 2.10102 A21 2.08889 -0.00001 0.00001 -0.00006 -0.00006 2.08884 A22 2.09721 0.00000 0.00002 -0.00001 0.00002 2.09723 A23 2.07990 -0.00001 0.00006 -0.00012 -0.00006 2.07984 A24 2.10599 0.00001 -0.00008 0.00013 0.00005 2.10604 A25 1.93108 0.00000 0.00005 -0.00006 -0.00001 1.93107 A26 1.94661 -0.00000 -0.00009 0.00020 0.00011 1.94672 A27 1.95856 0.00001 0.00004 -0.00004 0.00000 1.95856 A28 1.88294 0.00001 0.00006 0.00000 0.00006 1.88300 A29 1.86815 -0.00001 -0.00004 -0.00014 -0.00019 1.86797 A30 1.87272 -0.00000 -0.00002 0.00004 0.00002 1.87274 A31 1.89348 0.00000 -0.00010 0.00015 0.00005 1.89353 A32 1.89472 0.00001 -0.00007 0.00008 0.00001 1.89474 A33 1.98946 -0.00000 0.00009 -0.00015 -0.00006 1.98940 A34 1.87589 -0.00001 0.00004 -0.00011 -0.00006 1.87583 A35 1.90699 -0.00000 0.00009 -0.00005 0.00005 1.90704 A36 1.90006 0.00001 -0.00006 0.00007 0.00001 1.90008 D1 0.15076 -0.00058 0.00141 -0.00057 0.00085 0.15161 D2 2.98036 0.00055 -0.00180 -0.00019 -0.00199 2.97838 D3 -3.01327 -0.00057 0.00109 -0.00043 0.00066 -3.01261 D4 -0.18367 0.00056 -0.00213 -0.00005 -0.00217 -0.18584 D5 2.17980 -0.00000 0.00042 0.00059 0.00101 2.18081 D6 -2.06988 -0.00001 0.00038 0.00059 0.00097 -2.06891 D7 0.05097 0.00000 0.00031 0.00064 0.00096 0.05192 D8 -0.98383 0.00000 0.00010 0.00072 0.00083 -0.98300 D9 1.04967 -0.00000 0.00006 0.00072 0.00079 1.05046 D10 -3.11266 0.00001 -0.00000 0.00078 0.00077 -3.11189 D11 2.19912 0.00217 -0.00000 0.00000 -0.00000 2.19912 D12 -0.93170 0.00143 0.00007 -0.00061 -0.00053 -0.93224 D13 -0.62942 0.00096 0.00325 -0.00048 0.00276 -0.62666 D14 2.52294 0.00023 0.00332 -0.00109 0.00223 2.52517 D15 3.12848 -0.00040 -0.00002 -0.00042 -0.00045 3.12803 D16 -0.01187 -0.00043 0.00008 -0.00040 -0.00032 -0.01219 D17 -0.02397 0.00034 -0.00010 0.00019 0.00009 -0.02388 D18 3.11886 0.00031 -0.00000 0.00022 0.00022 3.11908 D19 3.14004 0.00039 -0.00006 0.00048 0.00041 3.14045 D20 0.01191 0.00044 -0.00019 0.00062 0.00044 0.01234 D21 0.00935 -0.00035 0.00001 -0.00014 -0.00013 0.00922 D22 -3.11878 -0.00030 -0.00011 0.00001 -0.00010 -3.11888 D23 0.02254 -0.00013 0.00014 -0.00016 -0.00002 0.02252 D24 -3.13474 -0.00009 0.00015 -0.00027 -0.00012 -3.13486 D25 -3.12028 -0.00010 0.00003 -0.00019 -0.00015 -3.12043 D26 0.00562 -0.00006 0.00005 -0.00030 -0.00025 0.00537 D27 -3.05801 0.00001 0.00130 0.00065 0.00195 -3.05606 D28 -0.96197 0.00002 0.00135 0.00074 0.00209 -0.95988 D29 1.13990 0.00002 0.00129 0.00090 0.00219 1.14209 D30 0.08485 -0.00002 0.00141 0.00068 0.00208 0.08694 D31 2.18090 -0.00001 0.00145 0.00077 0.00222 2.18312 D32 -2.00042 -0.00001 0.00139 0.00093 0.00232 -1.99809 D33 -0.00629 -0.00007 -0.00008 0.00007 -0.00000 -0.00630 D34 3.13093 0.00002 -0.00008 0.00015 0.00006 3.13100 D35 -3.13207 -0.00011 -0.00009 0.00019 0.00009 -3.13198 D36 0.00515 -0.00002 -0.00010 0.00026 0.00016 0.00531 D37 -0.00907 0.00007 -0.00002 -0.00001 -0.00003 -0.00911 D38 3.13517 0.00012 -0.00003 0.00010 0.00007 3.13524 D39 3.13690 -0.00003 -0.00001 -0.00009 -0.00010 3.13681 D40 -0.00204 0.00002 -0.00002 0.00003 0.00001 -0.00203 D41 0.00750 0.00014 0.00005 0.00005 0.00010 0.00760 D42 3.13543 0.00009 0.00018 -0.00011 0.00007 3.13550 D43 -3.13672 0.00009 0.00006 -0.00006 -0.00001 -3.13672 D44 -0.00879 0.00004 0.00018 -0.00022 -0.00003 -0.00882 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003728 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-1.279318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700079 -0.621918 0.661120 2 7 0 0.228596 0.315073 1.063853 3 6 0 1.247800 0.097538 2.031192 4 6 0 2.584593 0.366200 1.697410 5 6 0 3.558707 0.158076 2.673972 6 6 0 3.231648 -0.326354 3.934738 7 6 0 1.904987 -0.605829 4.241354 8 6 0 0.914521 -0.390054 3.293073 9 1 0 -0.120033 -0.608570 3.516968 10 1 0 1.637646 -0.989410 5.218480 11 1 0 4.009778 -0.487920 4.670957 12 1 0 4.594900 0.367522 2.432110 13 6 0 2.965845 0.866801 0.327426 14 1 0 4.049521 0.934328 0.230797 15 1 0 2.599272 0.201730 -0.459389 16 1 0 2.562640 1.865519 0.124083 17 8 0 -0.842162 -1.698831 1.205244 18 6 0 -1.568859 -0.197496 -0.509475 19 1 0 -1.483715 -0.950173 -1.294237 20 1 0 -2.609524 -0.181881 -0.181926 21 1 0 -1.313344 0.780830 -0.919696 22 1 0 0.354351 1.104818 0.450799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379341 0.000000 3 C 2.487759 1.421915 0.000000 4 C 3.583203 2.440232 1.403782 0.000000 5 C 4.774644 3.702266 2.399401 1.394951 0.000000 6 C 5.124687 4.203777 2.781875 2.429804 1.389665 7 C 4.427720 3.708755 2.410693 2.806840 2.403128 8 C 3.096428 2.436621 1.393257 2.430473 2.770461 9 H 2.914190 2.644321 2.139413 3.402347 3.851171 10 H 5.135128 4.576902 3.390022 3.890028 3.388469 11 H 6.187043 5.287091 3.865183 3.406266 2.146793 12 H 5.670291 4.575969 3.381820 2.140356 1.084464 13 C 3.970721 2.887777 2.538948 1.507584 2.521915 14 H 5.016550 3.959410 3.433843 2.149358 2.610090 15 H 3.580454 2.820145 2.835547 2.163112 3.277252 16 H 4.137763 2.955471 2.914039 2.173430 3.226368 17 O 1.214908 2.285240 2.876990 4.031033 4.997290 18 C 1.518290 2.443140 3.804681 4.737009 6.045883 19 H 2.131961 3.177018 4.429148 5.218613 6.511600 20 H 2.133152 3.139085 4.455885 5.550779 6.805792 21 H 2.200630 2.555186 3.966621 4.713287 6.085981 22 H 2.034127 1.007643 2.076175 2.659619 4.013317 6 7 8 9 10 6 C 0.000000 7 C 1.390018 0.000000 8 C 2.405176 1.388099 0.000000 9 H 3.389387 2.150686 1.080824 0.000000 10 H 2.151391 1.083228 2.142273 2.475806 0.000000 11 H 1.083331 2.151419 3.389507 4.289706 2.485616 12 H 2.144251 3.384732 3.854915 4.935612 4.283746 13 C 3.808801 4.314265 3.818726 4.676808 5.397411 14 H 3.997176 4.801632 4.578181 5.528529 5.864716 15 H 4.470697 4.819873 4.155666 4.884938 5.880625 16 H 4.446681 4.846854 4.224500 4.982923 5.912624 17 O 5.092127 4.237858 3.026195 2.655976 4.770617 18 C 6.543127 5.899553 4.545726 4.298875 6.611980 19 H 7.068662 6.499588 5.206600 5.012387 7.222183 20 H 7.147523 6.334505 4.953569 4.479001 6.917727 21 H 6.741539 6.238343 4.907318 4.799835 7.036995 22 H 4.739717 4.438366 3.259900 3.544309 5.363154 11 12 13 14 15 11 H 0.000000 12 H 2.467100 0.000000 13 C 4.668117 2.707913 0.000000 14 H 4.662551 2.337624 1.090069 0.000000 15 H 5.365221 3.517213 1.093514 1.765299 0.000000 16 H 5.320427 3.420682 1.096066 1.757645 1.763512 17 O 6.084306 5.944464 4.674820 5.640180 4.269262 18 C 7.618557 6.853035 4.732511 5.778859 4.187505 19 H 8.122542 7.250624 5.072452 6.041008 4.323729 20 H 8.213360 7.683668 5.695955 6.764550 5.230267 21 H 7.823091 6.805349 4.458045 5.487032 3.981935 22 H 5.805918 4.738296 2.625218 3.705637 2.585281 16 17 18 19 20 16 H 0.000000 17 O 5.046402 0.000000 18 C 4.661192 2.392145 0.000000 19 H 5.129595 2.686910 1.090698 0.000000 20 H 5.571065 2.710894 1.091108 1.759248 0.000000 21 H 4.158038 3.299409 1.091188 1.779235 1.775162 22 H 2.358378 3.140266 2.513341 3.262917 3.292490 21 22 21 H 0.000000 22 H 2.182758 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0637809 0.7718017 0.5950267 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.9716592570 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.08D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000265 0.000038 0.000172 Rot= 1.000000 -0.000011 -0.000010 -0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726959369 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001405811 0.000689802 0.001619372 2 7 0.002085125 -0.000127266 -0.002203159 3 6 -0.000470712 -0.002504730 -0.000094843 4 6 -0.000245285 0.001947376 0.000667127 5 6 0.000010678 0.000001169 0.000013471 6 6 0.000016407 0.000005371 -0.000013510 7 6 -0.000023033 -0.000001661 -0.000007966 8 6 0.000021667 -0.000002853 0.000012205 9 1 -0.000003073 -0.000001377 -0.000001085 10 1 0.000000383 0.000001721 0.000002246 11 1 -0.000003724 -0.000000314 0.000002642 12 1 0.000000139 -0.000001733 -0.000002373 13 6 0.000006507 -0.000009081 0.000005271 14 1 -0.000000280 0.000000493 -0.000002625 15 1 -0.000000502 -0.000000979 -0.000001424 16 1 -0.000001071 0.000003815 -0.000001244 17 8 0.000008328 -0.000000500 0.000003669 18 6 -0.000002474 0.000002799 0.000015607 19 1 0.000000400 0.000000078 -0.000001802 20 1 0.000000214 -0.000001577 -0.000002991 21 1 0.000001369 0.000000341 -0.000005911 22 1 0.000004748 -0.000000895 -0.000002674 ------------------------------------------------------------------- Cartesian Forces: Max 0.002504730 RMS 0.000616647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002169613 RMS 0.000319208 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 15 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.39D-07 DEPred=-1.28D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.52D-03 DXMaxT set to 6.97D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00014 0.00156 0.00458 0.01519 0.01716 Eigenvalues --- 0.01901 0.01997 0.02172 0.02198 0.02241 Eigenvalues --- 0.02274 0.02367 0.02527 0.04407 0.06238 Eigenvalues --- 0.06376 0.06742 0.06874 0.12314 0.13599 Eigenvalues --- 0.14328 0.15495 0.15740 0.15760 0.15899 Eigenvalues --- 0.15932 0.16101 0.16196 0.16540 0.16861 Eigenvalues --- 0.20453 0.20869 0.22063 0.22444 0.23410 Eigenvalues --- 0.24096 0.25876 0.31833 0.32600 0.33184 Eigenvalues --- 0.34141 0.34255 0.34712 0.34761 0.34841 Eigenvalues --- 0.35279 0.35483 0.35613 0.35681 0.36284 Eigenvalues --- 0.38945 0.41643 0.41905 0.46698 0.47146 Eigenvalues --- 0.47346 0.47621 0.49099 0.902281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.65039994D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87616 0.07426 0.04958 Iteration 1 RMS(Cart)= 0.00007992 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60658 -0.00000 0.00004 -0.00003 0.00001 2.60658 R2 2.29584 0.00000 -0.00003 0.00003 0.00000 2.29585 R3 2.86915 -0.00000 0.00001 -0.00004 -0.00002 2.86913 R4 2.68703 -0.00002 0.00001 -0.00004 -0.00004 2.68699 R5 1.90417 0.00000 0.00000 0.00000 0.00000 1.90417 R6 2.65276 -0.00001 -0.00001 -0.00001 -0.00002 2.65275 R7 2.63287 0.00000 -0.00001 0.00003 0.00002 2.63289 R8 2.63608 0.00001 0.00000 0.00003 0.00003 2.63611 R9 2.84892 -0.00000 0.00000 -0.00001 -0.00001 2.84892 R10 2.62609 -0.00001 0.00001 -0.00004 -0.00003 2.62606 R11 2.04934 0.00000 -0.00000 0.00000 0.00000 2.04934 R12 2.62675 0.00001 0.00000 0.00003 0.00004 2.62679 R13 2.04720 -0.00000 0.00000 -0.00001 -0.00000 2.04720 R14 2.62313 -0.00001 0.00001 -0.00005 -0.00004 2.62308 R15 2.04700 0.00000 -0.00000 0.00001 0.00000 2.04701 R16 2.04246 0.00000 -0.00000 0.00001 0.00001 2.04247 R17 2.05993 -0.00000 -0.00000 0.00000 0.00000 2.05993 R18 2.06644 0.00000 -0.00000 0.00001 0.00001 2.06645 R19 2.07126 0.00000 -0.00001 0.00003 0.00002 2.07128 R20 2.06112 0.00000 -0.00001 0.00002 0.00001 2.06113 R21 2.06190 -0.00000 -0.00000 -0.00000 -0.00000 2.06189 R22 2.06205 0.00000 0.00000 0.00001 0.00001 2.06205 A1 2.15330 -0.00001 0.00002 -0.00006 -0.00004 2.15325 A2 2.00476 0.00001 -0.00001 0.00003 0.00002 2.00478 A3 2.12489 0.00001 -0.00001 0.00003 0.00003 2.12492 A4 2.18621 0.00010 0.00003 -0.00008 -0.00005 2.18616 A5 2.02505 0.00029 -0.00009 0.00009 0.00000 2.02506 A6 2.03124 -0.00008 -0.00000 -0.00004 -0.00004 2.03121 A7 2.08465 -0.00001 0.00005 -0.00007 -0.00002 2.08463 A8 2.09236 0.00001 -0.00007 0.00012 0.00005 2.09241 A9 2.10612 0.00000 0.00002 -0.00004 -0.00002 2.10610 A10 2.06006 0.00000 -0.00002 0.00004 0.00003 2.06009 A11 2.11816 0.00000 -0.00002 0.00004 0.00002 2.11819 A12 2.10496 -0.00001 0.00003 -0.00008 -0.00005 2.10491 A13 2.12092 -0.00000 0.00000 -0.00002 -0.00002 2.12090 A14 2.07406 -0.00000 0.00000 -0.00001 -0.00001 2.07405 A15 2.08810 0.00001 -0.00001 0.00003 0.00002 2.08812 A16 2.08844 0.00000 0.00001 -0.00001 -0.00001 2.08844 A17 2.09381 0.00000 -0.00002 0.00006 0.00004 2.09385 A18 2.10092 -0.00000 0.00001 -0.00004 -0.00004 2.10089 A19 2.09332 0.00000 -0.00002 0.00003 0.00001 2.09333 A20 2.10102 -0.00000 0.00001 -0.00003 -0.00002 2.10100 A21 2.08884 0.00000 0.00001 -0.00000 0.00001 2.08885 A22 2.09723 0.00000 0.00000 0.00001 0.00001 2.09724 A23 2.07984 -0.00000 0.00002 -0.00004 -0.00003 2.07981 A24 2.10604 0.00000 -0.00002 0.00003 0.00001 2.10605 A25 1.93107 0.00000 0.00001 0.00001 0.00002 1.93109 A26 1.94672 0.00000 -0.00003 0.00004 0.00001 1.94672 A27 1.95856 -0.00000 0.00001 -0.00001 -0.00000 1.95856 A28 1.88300 -0.00000 0.00000 -0.00001 -0.00001 1.88299 A29 1.86797 -0.00000 0.00002 -0.00003 -0.00002 1.86795 A30 1.87274 -0.00000 -0.00001 -0.00000 -0.00001 1.87273 A31 1.89353 -0.00000 -0.00002 0.00002 -0.00000 1.89352 A32 1.89474 0.00000 -0.00001 0.00005 0.00003 1.89477 A33 1.98940 0.00000 0.00002 -0.00001 0.00002 1.98942 A34 1.87583 -0.00000 0.00002 -0.00004 -0.00003 1.87580 A35 1.90704 -0.00000 0.00001 -0.00005 -0.00004 1.90700 A36 1.90008 -0.00000 -0.00001 0.00003 0.00002 1.90010 D1 0.15161 -0.00058 0.00015 -0.00012 0.00003 0.15163 D2 2.97838 0.00057 -0.00008 -0.00022 -0.00030 2.97808 D3 -3.01261 -0.00058 0.00011 -0.00008 0.00004 -3.01258 D4 -0.18584 0.00057 -0.00011 -0.00017 -0.00029 -0.18613 D5 2.18081 -0.00000 -0.00005 -0.00006 -0.00011 2.18070 D6 -2.06891 -0.00000 -0.00005 -0.00007 -0.00012 -2.06903 D7 0.05192 0.00000 -0.00006 0.00000 -0.00006 0.05186 D8 -0.98300 -0.00000 -0.00008 -0.00001 -0.00010 -0.98310 D9 1.05046 -0.00000 -0.00009 -0.00003 -0.00011 1.05035 D10 -3.11189 0.00000 -0.00010 0.00005 -0.00005 -3.11194 D11 2.19912 0.00217 -0.00000 0.00000 -0.00000 2.19912 D12 -0.93224 0.00144 0.00008 -0.00002 0.00005 -0.93219 D13 -0.62666 0.00095 0.00024 0.00008 0.00032 -0.62634 D14 2.52517 0.00023 0.00032 0.00005 0.00037 2.52554 D15 3.12803 -0.00040 0.00005 -0.00007 -0.00002 3.12801 D16 -0.01219 -0.00042 0.00005 -0.00009 -0.00003 -0.01222 D17 -0.02388 0.00033 -0.00003 -0.00004 -0.00007 -0.02395 D18 3.11908 0.00031 -0.00003 -0.00006 -0.00009 3.11900 D19 3.14045 0.00039 -0.00006 0.00007 0.00000 3.14045 D20 0.01234 0.00044 -0.00009 0.00011 0.00003 0.01237 D21 0.00922 -0.00034 0.00002 0.00004 0.00006 0.00928 D22 -3.11888 -0.00030 -0.00001 0.00009 0.00008 -3.11880 D23 0.02252 -0.00013 0.00003 0.00001 0.00004 0.02256 D24 -3.13486 -0.00008 0.00004 -0.00006 -0.00002 -3.13488 D25 -3.12043 -0.00010 0.00002 0.00003 0.00005 -3.12038 D26 0.00537 -0.00006 0.00004 -0.00005 -0.00001 0.00537 D27 -3.05606 0.00001 -0.00001 -0.00010 -0.00011 -3.05617 D28 -0.95988 0.00001 -0.00002 -0.00008 -0.00010 -0.95997 D29 1.14209 0.00001 -0.00004 -0.00006 -0.00010 1.14199 D30 0.08694 -0.00001 -0.00001 -0.00011 -0.00012 0.08682 D31 2.18312 -0.00001 -0.00001 -0.00010 -0.00011 2.18301 D32 -1.99809 -0.00001 -0.00004 -0.00008 -0.00011 -1.99821 D33 -0.00630 -0.00007 -0.00001 0.00002 0.00001 -0.00629 D34 3.13100 0.00002 -0.00002 0.00003 0.00001 3.13100 D35 -3.13198 -0.00011 -0.00003 0.00010 0.00007 -3.13191 D36 0.00531 -0.00002 -0.00004 0.00011 0.00007 0.00538 D37 -0.00911 0.00007 0.00000 -0.00002 -0.00002 -0.00913 D38 3.13524 0.00011 -0.00001 0.00001 -0.00000 3.13524 D39 3.13681 -0.00003 0.00001 -0.00003 -0.00002 3.13678 D40 -0.00203 0.00002 -0.00000 -0.00000 -0.00000 -0.00204 D41 0.00760 0.00014 -0.00000 -0.00001 -0.00001 0.00759 D42 3.13550 0.00009 0.00002 -0.00006 -0.00003 3.13547 D43 -3.13672 0.00009 0.00001 -0.00004 -0.00003 -3.13675 D44 -0.00882 0.00004 0.00004 -0.00009 -0.00005 -0.00887 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000355 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-5.224392D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3793 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2149 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5183 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4219 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0076 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4038 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3933 -DE/DX = 0.0 ! ! R8 R(4,5) 1.395 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5076 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3897 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.39 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0833 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3881 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0808 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0961 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0907 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0911 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.375 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.8645 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.7475 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2608 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 116.0269 -DE/DX = 0.0003 ! ! A6 A(3,2,22) 116.3817 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 119.4418 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.8835 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.6721 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0329 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.3619 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.6051 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5199 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.8347 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6393 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.6589 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.9665 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.3741 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.9386 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.3796 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.6816 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.1622 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.166 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.6672 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.6422 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.5386 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.2174 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.8877 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.0266 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.2999 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.4912 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5604 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.9842 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4771 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.2653 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.8664 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 8.6864 -DE/DX = -0.0006 ! ! D2 D(17,1,2,22) 170.6484 -DE/DX = 0.0006 ! ! D3 D(18,1,2,3) -172.61 -DE/DX = -0.0006 ! ! D4 D(18,1,2,22) -10.648 -DE/DX = 0.0006 ! ! D5 D(2,1,18,19) 124.9512 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -118.5399 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 2.975 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -56.3219 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 60.187 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -178.2981 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 126.0001 -DE/DX = 0.0022 ! ! D12 D(1,2,3,8) -53.4134 -DE/DX = 0.0014 ! ! D13 D(22,2,3,4) -35.905 -DE/DX = 0.001 ! ! D14 D(22,2,3,8) 144.6816 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) 179.223 -DE/DX = -0.0004 ! ! D16 D(2,3,4,13) -0.6985 -DE/DX = -0.0004 ! ! D17 D(8,3,4,5) -1.3682 -DE/DX = 0.0003 ! ! D18 D(8,3,4,13) 178.7102 -DE/DX = 0.0003 ! ! D19 D(2,3,8,7) 179.9345 -DE/DX = 0.0004 ! ! D20 D(2,3,8,9) 0.7072 -DE/DX = 0.0004 ! ! D21 D(4,3,8,7) 0.5284 -DE/DX = -0.0003 ! ! D22 D(4,3,8,9) -178.6989 -DE/DX = -0.0003 ! ! D23 D(3,4,5,6) 1.2902 -DE/DX = -0.0001 ! ! D24 D(3,4,5,12) -179.6142 -DE/DX = -0.0001 ! ! D25 D(13,4,5,6) -178.7877 -DE/DX = -0.0001 ! ! D26 D(13,4,5,12) 0.308 -DE/DX = -0.0001 ! ! D27 D(3,4,13,14) -175.0994 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -54.9968 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 65.4372 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 4.9811 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 125.0837 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -114.4823 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.3607 -DE/DX = -0.0001 ! ! D34 D(4,5,6,11) 179.3928 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -179.4492 -DE/DX = -0.0001 ! ! D36 D(12,5,6,11) 0.3043 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.5218 -DE/DX = 0.0001 ! ! D38 D(5,6,7,10) 179.636 -DE/DX = 0.0001 ! ! D39 D(11,6,7,8) 179.7258 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) -0.1165 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.4356 -DE/DX = 0.0001 ! ! D42 D(6,7,8,9) 179.6512 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) -179.7211 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) -0.5055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02921969 RMS(Int)= 0.01151514 Iteration 2 RMS(Cart)= 0.00060924 RMS(Int)= 0.01150864 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.01150864 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01150864 Iteration 1 RMS(Cart)= 0.01586698 RMS(Int)= 0.00630962 Iteration 2 RMS(Cart)= 0.00866071 RMS(Int)= 0.00704857 Iteration 3 RMS(Cart)= 0.00473997 RMS(Int)= 0.00796662 Iteration 4 RMS(Cart)= 0.00259810 RMS(Int)= 0.00857627 Iteration 5 RMS(Cart)= 0.00142529 RMS(Int)= 0.00893578 Iteration 6 RMS(Cart)= 0.00078226 RMS(Int)= 0.00913969 Iteration 7 RMS(Cart)= 0.00042945 RMS(Int)= 0.00925347 Iteration 8 RMS(Cart)= 0.00023580 RMS(Int)= 0.00931647 Iteration 9 RMS(Cart)= 0.00012948 RMS(Int)= 0.00935123 Iteration 10 RMS(Cart)= 0.00007110 RMS(Int)= 0.00937036 Iteration 11 RMS(Cart)= 0.00003904 RMS(Int)= 0.00938088 Iteration 12 RMS(Cart)= 0.00002144 RMS(Int)= 0.00938666 Iteration 13 RMS(Cart)= 0.00001177 RMS(Int)= 0.00938984 Iteration 14 RMS(Cart)= 0.00000647 RMS(Int)= 0.00939158 Iteration 15 RMS(Cart)= 0.00000355 RMS(Int)= 0.00939254 Iteration 16 RMS(Cart)= 0.00000195 RMS(Int)= 0.00939306 Iteration 17 RMS(Cart)= 0.00000107 RMS(Int)= 0.00939335 Iteration 18 RMS(Cart)= 0.00000059 RMS(Int)= 0.00939351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736125 -0.622767 0.676963 2 7 0 0.267745 0.263407 1.009651 3 6 0 1.274758 0.043814 1.989200 4 6 0 2.608850 0.364384 1.691443 5 6 0 3.565590 0.185920 2.690844 6 6 0 3.224043 -0.309026 3.943508 7 6 0 1.898769 -0.623627 4.220574 8 6 0 0.924812 -0.437710 3.249065 9 1 0 -0.109244 -0.678015 3.452165 10 1 0 1.619094 -1.008524 5.193733 11 1 0 3.988950 -0.445566 4.698477 12 1 0 4.599836 0.430260 2.474372 13 6 0 3.005874 0.886222 0.333897 14 1 0 4.088498 0.994242 0.265185 15 1 0 2.684164 0.212351 -0.465087 16 1 0 2.571204 1.870544 0.124949 17 8 0 -0.934927 -1.662659 1.273409 18 6 0 -1.610573 -0.189396 -0.486098 19 1 0 -1.602646 -0.979781 -1.238163 20 1 0 -2.636986 -0.086444 -0.129519 21 1 0 -1.301205 0.750084 -0.947599 22 1 0 0.416610 1.042289 0.387884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379761 0.000000 3 C 2.491976 1.421905 0.000000 4 C 3.632147 2.440453 1.404004 0.000000 5 C 4.818137 3.702458 2.400085 1.394992 0.000000 6 C 5.143119 4.204152 2.782719 2.429761 1.389529 7 C 4.415863 3.709056 2.411202 2.806579 2.402859 8 C 3.067355 2.436859 1.393408 2.430128 2.770240 9 H 2.845659 2.644668 2.139337 3.402172 3.851026 10 H 5.108529 4.577171 3.390429 3.889798 3.388214 11 H 6.207279 5.287481 3.866072 3.406310 2.146765 12 H 5.728177 4.576053 3.382436 2.140407 1.084540 13 C 4.049358 2.888234 2.538985 1.507606 2.521687 14 H 5.105023 3.960619 3.434046 2.149486 2.609720 15 H 3.701362 2.831350 2.835200 2.163194 3.276814 16 H 4.178486 2.944743 2.914300 2.173439 3.226543 17 O 1.215172 2.285982 2.882206 4.103902 5.067644 18 C 1.518283 2.443435 3.808756 4.780365 6.084939 19 H 2.132142 3.177507 4.443318 5.303402 6.595955 20 H 2.133385 3.139676 4.450582 5.571171 6.819134 21 H 2.200736 2.555247 3.969785 4.733058 6.102642 22 H 2.045672 1.007676 2.073061 2.639079 3.994129 6 7 8 9 10 6 C 0.000000 7 C 1.389997 0.000000 8 C 2.405259 1.388159 0.000000 9 H 3.389450 2.150704 1.080865 0.000000 10 H 2.151330 1.083237 2.142332 2.475772 0.000000 11 H 1.083377 2.151501 3.389660 4.289816 2.485643 12 H 2.144226 3.384621 3.854778 4.935563 4.283671 13 C 3.808609 4.314115 3.818615 4.677007 5.397335 14 H 3.996980 4.801824 4.578530 5.529405 5.865118 15 H 4.472025 4.824015 4.160868 4.892928 5.886183 16 H 4.445010 4.842231 4.218856 4.974970 5.906616 17 O 5.124332 4.218436 2.976970 2.529477 4.724389 18 C 6.558142 5.887003 4.521204 4.242954 6.584998 19 H 7.113126 6.494965 5.178524 4.931581 7.193728 20 H 7.140781 6.307531 4.921853 4.423562 6.877606 21 H 6.747037 6.231928 4.896734 4.776836 7.024017 22 H 4.727599 4.434138 3.261139 3.553278 5.361715 11 12 13 14 15 11 H 0.000000 12 H 2.467163 0.000000 13 C 4.667939 2.707443 0.000000 14 H 4.662300 2.336675 1.090167 0.000000 15 H 5.366350 3.515352 1.093607 1.765447 0.000000 16 H 5.318978 3.421922 1.096124 1.757769 1.763663 17 O 6.120210 6.037898 4.786375 5.771518 4.431235 18 C 7.635450 6.907788 4.810502 5.868971 4.313538 19 H 8.172823 7.364911 5.214576 6.208538 4.516146 20 H 8.206190 7.708361 5.744798 6.823182 5.340087 21 H 7.829017 6.828943 4.495742 5.529860 4.050326 22 H 5.792801 4.714593 2.594525 3.674251 2.560891 16 17 18 19 20 16 H 0.000000 17 O 5.108369 0.000000 18 C 4.701488 2.392251 0.000000 19 H 5.234831 2.687036 1.091042 0.000000 20 H 5.569543 2.711027 1.091454 1.759830 0.000000 21 H 4.171492 3.299752 1.091473 1.779811 1.775766 22 H 2.323234 3.150801 2.527917 3.287886 3.296391 21 22 21 H 0.000000 22 H 2.195402 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0635453 0.7693122 0.5869820 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4026916869 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.05D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.015807 -0.006940 0.004067 Rot= 0.999993 0.001810 -0.001462 0.002755 Ang= 0.41 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.727512465 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771327 0.002573616 0.000861749 2 7 0.003220857 -0.002229989 -0.000763582 3 6 -0.001993662 0.002040068 0.001027315 4 6 -0.000201855 0.000557220 -0.000180692 5 6 -0.000185017 -0.000249122 -0.000128285 6 6 0.000271767 0.000137453 0.000319627 7 6 0.000048584 0.000084023 -0.000464623 8 6 -0.000126526 -0.001665900 0.000819687 9 1 0.000512976 -0.000074375 0.000011019 10 1 -0.000061866 0.000064965 0.000001583 11 1 0.000010445 -0.000048315 -0.000050552 12 1 -0.000083922 0.000021883 -0.000034886 13 6 -0.000039645 -0.000176007 -0.000033342 14 1 -0.000107497 0.000043055 -0.000024892 15 1 0.000028484 0.000033539 -0.000068529 16 1 0.000058964 0.000139261 -0.000041953 17 8 0.000056077 -0.000117244 -0.000362675 18 6 0.000083583 -0.000050241 -0.000158889 19 1 -0.000011248 0.000199281 0.000107906 20 1 0.000193075 -0.000042592 -0.000042008 21 1 -0.000005848 -0.000212465 0.000042217 22 1 -0.000896397 -0.001028116 -0.000836195 ------------------------------------------------------------------- Cartesian Forces: Max 0.003220857 RMS 0.000785422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002216445 RMS 0.000524735 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 16 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00014 0.00154 0.00457 0.01519 0.01717 Eigenvalues --- 0.01901 0.01999 0.02172 0.02198 0.02241 Eigenvalues --- 0.02274 0.02367 0.02527 0.04407 0.06239 Eigenvalues --- 0.06374 0.06742 0.06874 0.12337 0.13719 Eigenvalues --- 0.14356 0.15495 0.15740 0.15759 0.15902 Eigenvalues --- 0.15934 0.16102 0.16206 0.16540 0.16863 Eigenvalues --- 0.20449 0.20872 0.22068 0.22440 0.23410 Eigenvalues --- 0.24091 0.25875 0.31834 0.32602 0.33186 Eigenvalues --- 0.34140 0.34257 0.34710 0.34762 0.34841 Eigenvalues --- 0.35281 0.35483 0.35613 0.35681 0.36284 Eigenvalues --- 0.38949 0.41646 0.41902 0.46696 0.47146 Eigenvalues --- 0.47346 0.47621 0.49094 0.902291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.01808532D-04 EMin= 1.43264104D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03082103 RMS(Int)= 0.00054849 Iteration 2 RMS(Cart)= 0.00071019 RMS(Int)= 0.00007567 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00007567 Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000729 Iteration 2 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000814 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000920 Iteration 4 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000991 Iteration 5 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001032 Iteration 6 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60737 -0.00129 0.00000 -0.00155 -0.00155 2.60582 R2 2.29634 -0.00009 0.00000 0.00020 0.00020 2.29654 R3 2.86914 -0.00014 0.00000 0.00028 0.00028 2.86942 R4 2.68701 -0.00067 0.00000 -0.00537 -0.00537 2.68164 R5 1.90423 -0.00041 0.00000 -0.00089 -0.00089 1.90334 R6 2.65318 -0.00018 0.00000 0.00189 0.00191 2.65510 R7 2.63316 0.00095 0.00000 0.00166 0.00169 2.63485 R8 2.63615 -0.00016 0.00000 -0.00137 -0.00137 2.63478 R9 2.84896 0.00015 0.00000 0.00055 0.00055 2.84951 R10 2.62583 -0.00002 0.00000 0.00054 0.00051 2.62634 R11 2.04948 -0.00007 0.00000 -0.00013 -0.00013 2.04936 R12 2.62671 0.00010 0.00000 -0.00056 -0.00059 2.62613 R13 2.04729 -0.00002 0.00000 -0.00021 -0.00021 2.04708 R14 2.62324 -0.00009 0.00000 0.00038 0.00038 2.62362 R15 2.04702 -0.00001 0.00000 0.00010 0.00010 2.04712 R16 2.04254 -0.00047 0.00000 -0.00177 -0.00177 2.04077 R17 2.06012 -0.00010 0.00000 -0.00028 -0.00028 2.05984 R18 2.06662 0.00002 0.00000 0.00035 0.00035 2.06696 R19 2.07137 0.00011 0.00000 0.00047 0.00047 2.07184 R20 2.06177 -0.00022 0.00000 -0.00067 -0.00067 2.06110 R21 2.06255 -0.00020 0.00000 -0.00060 -0.00060 2.06195 R22 2.06259 -0.00020 0.00000 -0.00057 -0.00057 2.06202 A1 2.15353 0.00038 0.00000 0.00366 0.00366 2.15718 A2 2.00471 -0.00030 0.00000 -0.00163 -0.00163 2.00308 A3 2.12473 -0.00008 0.00000 -0.00195 -0.00195 2.12277 A4 2.19222 0.00202 0.00000 0.01351 0.01331 2.20553 A5 2.04333 -0.00218 0.00000 -0.02128 -0.02144 2.02189 A6 2.02619 0.00031 0.00000 0.00033 0.00010 2.02630 A7 2.08471 -0.00213 0.00000 -0.00835 -0.00863 2.07608 A8 2.09253 0.00222 0.00000 0.01031 0.01003 2.10256 A9 2.10516 -0.00007 0.00000 -0.00043 -0.00062 2.10454 A10 2.06070 0.00011 0.00000 0.00081 0.00085 2.06155 A11 2.11792 -0.00015 0.00000 0.00013 0.00011 2.11803 A12 2.10456 0.00003 0.00000 -0.00095 -0.00097 2.10360 A13 2.12098 0.00015 0.00000 0.00055 0.00054 2.12152 A14 2.07398 -0.00014 0.00000 -0.00064 -0.00064 2.07334 A15 2.08816 -0.00001 0.00000 0.00008 0.00008 2.08824 A16 2.08825 -0.00016 0.00000 -0.00174 -0.00177 2.08648 A17 2.09390 0.00006 0.00000 0.00070 0.00071 2.09461 A18 2.10103 0.00010 0.00000 0.00105 0.00106 2.10209 A19 2.09340 0.00028 0.00000 0.00308 0.00307 2.09647 A20 2.10094 -0.00008 0.00000 -0.00038 -0.00037 2.10057 A21 2.08884 -0.00020 0.00000 -0.00269 -0.00269 2.08615 A22 2.09770 -0.00032 0.00000 -0.00209 -0.00206 2.09564 A23 2.07944 0.00032 0.00000 0.00263 0.00261 2.08206 A24 2.10592 -0.00000 0.00000 -0.00053 -0.00055 2.10537 A25 1.93112 0.00002 0.00000 -0.00086 -0.00086 1.93026 A26 1.94671 0.00011 0.00000 0.00195 0.00195 1.94866 A27 1.95849 0.00006 0.00000 0.00111 0.00110 1.95959 A28 1.88299 -0.00005 0.00000 -0.00181 -0.00181 1.88118 A29 1.86797 -0.00010 0.00000 -0.00178 -0.00178 1.86618 A30 1.87278 -0.00004 0.00000 0.00120 0.00119 1.87398 A31 1.89344 0.00007 0.00000 -0.00048 -0.00048 1.89295 A32 1.89471 -0.00004 0.00000 -0.00005 -0.00005 1.89466 A33 1.98924 -0.00002 0.00000 0.00118 0.00118 1.99042 A34 1.87587 -0.00001 0.00000 -0.00021 -0.00021 1.87566 A35 1.90714 -0.00006 0.00000 -0.00044 -0.00044 1.90670 A36 1.90022 0.00005 0.00000 -0.00007 -0.00007 1.90015 D1 0.10937 -0.00049 0.00000 0.02272 0.02258 0.13195 D2 3.02041 0.00025 0.00000 -0.01706 -0.01693 3.00348 D3 -3.05485 -0.00026 0.00000 0.02670 0.02657 -3.02827 D4 -0.14381 0.00048 0.00000 -0.01307 -0.01293 -0.15674 D5 2.18070 -0.00012 0.00000 0.00162 0.00162 2.18233 D6 -2.06903 -0.00011 0.00000 0.00108 0.00108 -2.06795 D7 0.05186 -0.00009 0.00000 0.00175 0.00175 0.05361 D8 -0.98310 0.00011 0.00000 0.00561 0.00561 -0.97749 D9 1.05035 0.00012 0.00000 0.00507 0.00507 1.05542 D10 -3.11194 0.00015 0.00000 0.00574 0.00574 -3.10620 D11 2.35619 0.00100 0.00000 0.00000 -0.00000 2.35619 D12 -0.82787 0.00139 0.00000 0.04134 0.04133 -0.78654 D13 -0.55685 0.00057 0.00000 0.04198 0.04210 -0.51475 D14 2.54228 0.00096 0.00000 0.08332 0.08343 2.62570 D15 3.09915 0.00031 0.00000 0.02406 0.02383 3.12298 D16 -0.04301 0.00029 0.00000 0.02616 0.02595 -0.01706 D17 0.00033 -0.00014 0.00000 -0.01784 -0.01781 -0.01748 D18 3.14136 -0.00016 0.00000 -0.01575 -0.01569 3.12567 D19 -3.11432 -0.00015 0.00000 -0.02139 -0.02158 -3.13590 D20 0.04411 -0.00014 0.00000 -0.02199 -0.02214 0.02196 D21 -0.01570 0.00019 0.00000 0.02025 0.02023 0.00453 D22 -3.14046 0.00021 0.00000 0.01964 0.01967 -3.12079 D23 0.01329 0.00000 0.00000 0.00551 0.00546 0.01875 D24 -3.14095 0.00003 0.00000 0.00416 0.00415 -3.13680 D25 -3.12775 0.00002 0.00000 0.00343 0.00336 -3.12439 D26 0.00121 0.00005 0.00000 0.00208 0.00205 0.00325 D27 -3.05518 -0.00001 0.00000 -0.01015 -0.01016 -3.06535 D28 -0.95898 0.00001 0.00000 -0.01173 -0.01174 -0.97072 D29 1.14299 0.00007 0.00000 -0.00804 -0.00805 1.13494 D30 0.08583 -0.00003 0.00000 -0.00800 -0.00799 0.07784 D31 2.18203 -0.00001 0.00000 -0.00958 -0.00957 2.17247 D32 -1.99918 0.00006 0.00000 -0.00589 -0.00588 -2.00506 D33 -0.01149 0.00009 0.00000 0.00458 0.00460 -0.00689 D34 3.13251 -0.00000 0.00000 -0.00068 -0.00065 3.13186 D35 -3.14034 0.00007 0.00000 0.00595 0.00593 -3.13442 D36 0.00366 -0.00003 0.00000 0.00069 0.00067 0.00433 D37 -0.00419 -0.00005 0.00000 -0.00251 -0.00248 -0.00666 D38 -3.13963 -0.00007 0.00000 -0.00578 -0.00579 3.13776 D39 3.13499 0.00005 0.00000 0.00277 0.00280 3.13779 D40 -0.00046 0.00003 0.00000 -0.00050 -0.00051 -0.00097 D41 0.01761 -0.00009 0.00000 -0.00981 -0.00984 0.00777 D42 -3.14107 -0.00010 0.00000 -0.00916 -0.00924 3.13287 D43 -3.13008 -0.00008 0.00000 -0.00656 -0.00655 -3.13663 D44 -0.00558 -0.00009 0.00000 -0.00591 -0.00595 -0.01153 Item Value Threshold Converged? Maximum Force 0.002284 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.105876 0.001800 NO RMS Displacement 0.030816 0.001200 NO Predicted change in Energy=-1.540004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752385 -0.608470 0.694469 2 7 0 0.260944 0.266414 1.024942 3 6 0 1.262266 0.061072 2.009286 4 6 0 2.596399 0.372517 1.697578 5 6 0 3.562804 0.185419 2.685017 6 6 0 3.233854 -0.315483 3.938986 7 6 0 1.911282 -0.631918 4.225165 8 6 0 0.925936 -0.440588 3.265985 9 1 0 -0.103146 -0.691195 3.476769 10 1 0 1.640797 -1.026517 5.197093 11 1 0 4.006320 -0.459372 4.684680 12 1 0 4.595388 0.426602 2.457676 13 6 0 2.982538 0.896763 0.337498 14 1 0 4.064424 1.005859 0.261596 15 1 0 2.657751 0.223998 -0.461425 16 1 0 2.547271 1.882013 0.132916 17 8 0 -0.988777 -1.627954 1.312267 18 6 0 -1.587058 -0.191804 -0.503588 19 1 0 -1.578590 -1.005281 -1.230074 20 1 0 -2.619167 -0.055038 -0.177057 21 1 0 -1.245178 0.725112 -0.986330 22 1 0 0.433414 1.007851 0.365405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378938 0.000000 3 C 2.497169 1.419065 0.000000 4 C 3.630829 2.432704 1.405016 0.000000 5 C 4.818029 3.696578 2.400948 1.394267 0.000000 6 C 5.148090 4.203386 2.784366 2.429733 1.389802 7 C 4.422837 3.711070 2.410721 2.804813 2.401587 8 C 3.075327 2.442200 1.394300 2.431356 2.771730 9 H 2.858242 2.657260 2.140972 3.403608 3.851560 10 H 5.116219 4.580666 3.389431 3.888069 3.387244 11 H 6.212027 5.286614 3.867612 3.406273 2.147350 12 H 5.725290 4.567909 3.382952 2.139306 1.084473 13 C 4.042624 2.876977 2.540195 1.507898 2.520628 14 H 5.098538 3.949170 3.434987 2.149015 2.607243 15 H 3.695690 2.820598 2.842242 2.164975 3.274249 16 H 4.172000 2.938225 2.913388 2.174663 3.228461 17 O 1.215279 2.287573 2.899283 4.123571 5.088188 18 C 1.518430 2.441614 3.807510 4.760767 6.068820 19 H 2.131652 3.175877 4.438584 5.282046 6.571122 20 H 2.133241 3.137383 4.456355 5.558704 6.816601 21 H 2.201448 2.554217 3.962568 4.699510 6.073446 22 H 2.031477 1.007206 2.070201 2.618556 3.981215 6 7 8 9 10 6 C 0.000000 7 C 1.389686 0.000000 8 C 2.407295 1.388359 0.000000 9 H 3.389745 2.149774 1.079927 0.000000 10 H 2.150868 1.083288 2.140915 2.472507 0.000000 11 H 1.083266 2.151769 3.391432 4.289580 2.485944 12 H 2.144468 3.383624 3.856198 4.936014 4.283173 13 C 3.808336 4.312588 3.820231 4.679538 5.395826 14 H 3.994871 4.798773 4.579157 5.530459 5.862052 15 H 4.470632 4.822234 4.163466 4.895866 5.883605 16 H 4.448208 4.844671 4.223663 4.982717 5.909918 17 O 5.143233 4.229350 2.982109 2.519311 4.729509 18 C 6.556901 5.898575 4.537258 4.277222 6.604056 19 H 7.096099 6.486774 5.177458 4.942666 7.188419 20 H 7.160132 6.343289 4.956908 4.481685 6.926221 21 H 6.738197 6.242151 4.914751 4.819690 7.044982 22 H 4.729076 4.446424 3.279317 3.585420 5.379743 11 12 13 14 15 11 H 0.000000 12 H 2.468096 0.000000 13 C 4.667465 2.705086 0.000000 14 H 4.659823 2.332430 1.090019 0.000000 15 H 5.363584 3.509506 1.093790 1.764312 0.000000 16 H 5.322543 3.423085 1.096370 1.756689 1.764783 17 O 6.139197 6.059378 4.805800 5.794456 4.457901 18 C 7.633845 6.882888 4.772170 5.827448 4.265334 19 H 8.153131 7.332653 5.184491 6.173603 4.477559 20 H 8.227821 7.695687 5.705242 6.781468 5.291937 21 H 7.819308 6.786936 4.433460 5.461503 3.969823 22 H 5.794353 4.694409 2.551696 3.632494 2.499150 16 17 18 19 20 16 H 0.000000 17 O 5.119998 0.000000 18 C 4.668890 2.391192 0.000000 19 H 5.216986 2.683114 1.090687 0.000000 20 H 5.526331 2.711148 1.091136 1.759149 0.000000 21 H 4.119927 3.299425 1.091172 1.778998 1.775219 22 H 2.299261 3.141122 2.505320 3.262885 3.277537 21 22 21 H 0.000000 22 H 2.173661 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624057 0.7704971 0.5856062 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4036095643 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.05D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.018950 0.014087 0.018310 Rot= 0.999998 0.000536 -0.001178 0.001800 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.727663661 A.U. after 13 cycles NFock= 13 Conv=0.11D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001086422 0.000737059 0.001365330 2 7 0.001499956 -0.000443425 -0.001830270 3 6 -0.000364972 -0.001921576 -0.000124555 4 6 -0.000299655 0.001646316 0.000510458 5 6 0.000049345 -0.000025810 0.000089378 6 6 0.000037396 0.000066011 -0.000066218 7 6 -0.000096147 -0.000012223 0.000014117 8 6 0.000128905 -0.000122438 -0.000019562 9 1 -0.000097237 -0.000008848 -0.000038889 10 1 0.000015459 -0.000002035 0.000004578 11 1 -0.000006586 -0.000010177 0.000002917 12 1 0.000001686 0.000002137 -0.000002927 13 6 0.000134844 -0.000007024 0.000045554 14 1 -0.000004755 -0.000002646 -0.000014590 15 1 -0.000003709 -0.000005756 -0.000012654 16 1 -0.000039291 -0.000023859 0.000013823 17 8 0.000114824 0.000123421 0.000092921 18 6 -0.000017162 -0.000027417 0.000021709 19 1 0.000014211 0.000010332 -0.000009431 20 1 -0.000007977 0.000016414 0.000002036 21 1 0.000008732 0.000015737 -0.000014272 22 1 0.000018555 -0.000004194 -0.000029454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921576 RMS 0.000498853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001869965 RMS 0.000285154 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 16 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.51D-04 DEPred=-1.54D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.1730D+00 3.9820D-01 Trust test= 9.82D-01 RLast= 1.33D-01 DXMaxT set to 6.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00153 0.00447 0.01499 0.01720 Eigenvalues --- 0.01887 0.01982 0.02164 0.02198 0.02241 Eigenvalues --- 0.02270 0.02363 0.02527 0.04415 0.06234 Eigenvalues --- 0.06382 0.06745 0.06872 0.12495 0.13743 Eigenvalues --- 0.14432 0.15519 0.15740 0.15759 0.15907 Eigenvalues --- 0.15939 0.16116 0.16216 0.16566 0.17390 Eigenvalues --- 0.20664 0.20883 0.22067 0.22458 0.23392 Eigenvalues --- 0.24149 0.25944 0.31854 0.32671 0.33224 Eigenvalues --- 0.34149 0.34275 0.34713 0.34761 0.34869 Eigenvalues --- 0.35381 0.35483 0.35614 0.35699 0.36307 Eigenvalues --- 0.38896 0.41554 0.41968 0.46684 0.47144 Eigenvalues --- 0.47348 0.47624 0.49117 0.901971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.14393718D-06 EMin= 1.43276695D-04 Quartic linear search produced a step of -0.00554. Iteration 1 RMS(Cart)= 0.00482603 RMS(Int)= 0.00001455 Iteration 2 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60582 -0.00019 0.00001 0.00004 0.00005 2.60587 R2 2.29654 -0.00008 -0.00000 -0.00016 -0.00016 2.29638 R3 2.86942 0.00001 -0.00000 -0.00007 -0.00007 2.86935 R4 2.68164 -0.00004 0.00003 -0.00020 -0.00017 2.68147 R5 1.90334 0.00002 0.00000 0.00006 0.00007 1.90341 R6 2.65510 0.00007 -0.00001 0.00002 0.00001 2.65510 R7 2.63485 -0.00001 -0.00001 0.00033 0.00032 2.63516 R8 2.63478 0.00007 0.00001 0.00042 0.00043 2.63521 R9 2.84951 -0.00002 -0.00000 -0.00012 -0.00012 2.84939 R10 2.62634 -0.00004 -0.00000 -0.00039 -0.00040 2.62595 R11 2.04936 0.00000 0.00000 0.00001 0.00001 2.04936 R12 2.62613 0.00004 0.00000 0.00033 0.00033 2.62646 R13 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 R14 2.62362 -0.00004 -0.00000 -0.00038 -0.00038 2.62324 R15 2.04712 0.00000 -0.00000 -0.00001 -0.00001 2.04711 R16 2.04077 0.00009 0.00001 0.00019 0.00020 2.04096 R17 2.05984 -0.00000 0.00000 -0.00004 -0.00004 2.05979 R18 2.06696 0.00001 -0.00000 0.00020 0.00019 2.06716 R19 2.07184 -0.00001 -0.00000 -0.00003 -0.00003 2.07181 R20 2.06110 -0.00000 0.00000 0.00006 0.00007 2.06117 R21 2.06195 0.00001 0.00000 -0.00001 -0.00000 2.06195 R22 2.06202 0.00002 0.00000 0.00008 0.00009 2.06210 A1 2.15718 -0.00024 -0.00002 -0.00090 -0.00092 2.15627 A2 2.00308 0.00009 0.00001 0.00016 0.00017 2.00324 A3 2.12277 0.00015 0.00001 0.00072 0.00073 2.12351 A4 2.20553 -0.00033 -0.00007 -0.00288 -0.00297 2.20256 A5 2.02189 0.00041 0.00012 0.00014 0.00024 2.02213 A6 2.02630 0.00013 -0.00000 0.00036 0.00034 2.02664 A7 2.07608 0.00024 0.00005 0.00099 0.00104 2.07712 A8 2.10256 -0.00023 -0.00006 -0.00084 -0.00090 2.10166 A9 2.10454 -0.00000 0.00000 -0.00015 -0.00014 2.10440 A10 2.06155 -0.00004 -0.00000 -0.00008 -0.00008 2.06147 A11 2.11803 0.00011 -0.00000 0.00068 0.00068 2.11872 A12 2.10360 -0.00007 0.00001 -0.00060 -0.00060 2.10300 A13 2.12152 0.00001 -0.00000 0.00004 0.00004 2.12156 A14 2.07334 -0.00001 0.00000 -0.00017 -0.00017 2.07317 A15 2.08824 0.00000 -0.00000 0.00013 0.00013 2.08837 A16 2.08648 0.00002 0.00001 0.00007 0.00008 2.08656 A17 2.09461 -0.00000 -0.00000 0.00015 0.00015 2.09476 A18 2.10209 -0.00002 -0.00001 -0.00023 -0.00023 2.10186 A19 2.09647 -0.00003 -0.00002 -0.00009 -0.00010 2.09636 A20 2.10057 -0.00000 0.00000 -0.00023 -0.00023 2.10034 A21 2.08615 0.00003 0.00001 0.00032 0.00033 2.08648 A22 2.09564 0.00004 0.00001 0.00018 0.00019 2.09583 A23 2.08206 -0.00008 -0.00001 -0.00067 -0.00069 2.08137 A24 2.10537 0.00004 0.00000 0.00050 0.00051 2.10588 A25 1.93026 0.00003 0.00000 0.00048 0.00048 1.93074 A26 1.94866 0.00000 -0.00001 -0.00013 -0.00014 1.94852 A27 1.95959 -0.00005 -0.00001 -0.00019 -0.00020 1.95939 A28 1.88118 -0.00001 0.00001 -0.00008 -0.00007 1.88111 A29 1.86618 0.00002 0.00001 0.00033 0.00034 1.86652 A30 1.87398 0.00000 -0.00001 -0.00041 -0.00042 1.87356 A31 1.89295 0.00000 0.00000 0.00027 0.00028 1.89323 A32 1.89466 0.00001 0.00000 0.00032 0.00032 1.89498 A33 1.99042 -0.00001 -0.00001 -0.00043 -0.00044 1.98998 A34 1.87566 0.00001 0.00000 0.00022 0.00022 1.87588 A35 1.90670 -0.00001 0.00000 -0.00031 -0.00031 1.90639 A36 1.90015 -0.00001 0.00000 -0.00003 -0.00003 1.90013 D1 0.13195 -0.00046 -0.00012 0.00641 0.00629 0.13824 D2 3.00348 0.00052 0.00009 -0.00421 -0.00412 2.99936 D3 -3.02827 -0.00048 -0.00015 0.00538 0.00523 -3.02304 D4 -0.15674 0.00050 0.00007 -0.00525 -0.00517 -0.16191 D5 2.18233 0.00000 -0.00001 -0.00111 -0.00112 2.18121 D6 -2.06795 0.00002 -0.00001 -0.00053 -0.00053 -2.06848 D7 0.05361 0.00002 -0.00001 -0.00062 -0.00063 0.05298 D8 -0.97749 -0.00002 -0.00003 -0.00214 -0.00217 -0.97966 D9 1.05542 -0.00000 -0.00003 -0.00156 -0.00159 1.05383 D10 -3.10620 -0.00001 -0.00003 -0.00165 -0.00168 -3.10788 D11 2.35619 0.00187 0.00000 0.00000 0.00000 2.35619 D12 -0.78654 0.00129 -0.00023 0.00278 0.00256 -0.78398 D13 -0.51475 0.00085 -0.00023 0.01068 0.01045 -0.50430 D14 2.62570 0.00027 -0.00046 0.01347 0.01300 2.63871 D15 3.12298 -0.00034 -0.00013 0.00045 0.00032 3.12330 D16 -0.01706 -0.00036 -0.00014 0.00012 -0.00002 -0.01708 D17 -0.01748 0.00025 0.00010 -0.00234 -0.00224 -0.01971 D18 3.12567 0.00022 0.00009 -0.00266 -0.00258 3.12310 D19 -3.13590 0.00034 0.00012 -0.00055 -0.00043 -3.13633 D20 0.02196 0.00036 0.00012 -0.00135 -0.00122 0.02074 D21 0.00453 -0.00025 -0.00011 0.00228 0.00217 0.00670 D22 -3.12079 -0.00023 -0.00011 0.00148 0.00137 -3.11942 D23 0.01875 -0.00010 -0.00003 0.00086 0.00083 0.01958 D24 -3.13680 -0.00006 -0.00002 0.00070 0.00068 -3.13612 D25 -3.12439 -0.00007 -0.00002 0.00119 0.00117 -3.12322 D26 0.00325 -0.00004 -0.00001 0.00103 0.00102 0.00427 D27 -3.06535 0.00001 0.00006 -0.00905 -0.00899 -3.07434 D28 -0.97072 0.00002 0.00006 -0.00891 -0.00885 -0.97957 D29 1.13494 -0.00002 0.00004 -0.00967 -0.00962 1.12532 D30 0.07784 -0.00002 0.00004 -0.00939 -0.00934 0.06850 D31 2.17247 -0.00001 0.00005 -0.00925 -0.00920 2.16327 D32 -2.00506 -0.00004 0.00003 -0.01000 -0.00997 -2.01503 D33 -0.00689 -0.00005 -0.00003 0.00068 0.00066 -0.00623 D34 3.13186 0.00001 0.00000 -0.00015 -0.00015 3.13171 D35 -3.13442 -0.00008 -0.00003 0.00085 0.00081 -3.13360 D36 0.00433 -0.00002 -0.00000 0.00001 0.00001 0.00434 D37 -0.00666 0.00004 0.00001 -0.00078 -0.00076 -0.00743 D38 3.13776 0.00008 0.00003 -0.00093 -0.00090 3.13686 D39 3.13779 -0.00002 -0.00002 0.00006 0.00004 3.13783 D40 -0.00097 0.00002 0.00000 -0.00010 -0.00010 -0.00107 D41 0.00777 0.00011 0.00005 -0.00069 -0.00063 0.00714 D42 3.13287 0.00008 0.00005 0.00011 0.00016 3.13303 D43 -3.13663 0.00007 0.00004 -0.00053 -0.00050 -3.13713 D44 -0.01153 0.00004 0.00003 0.00026 0.00030 -0.01124 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.019457 0.001800 NO RMS Displacement 0.004832 0.001200 NO Predicted change in Energy=-2.635022D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753649 -0.604751 0.698563 2 7 0 0.259659 0.271471 1.025651 3 6 0 1.261690 0.064489 2.008796 4 6 0 2.596271 0.374153 1.697216 5 6 0 3.562584 0.184521 2.684585 6 6 0 3.233153 -0.317926 3.937577 7 6 0 1.910243 -0.634310 4.223099 8 6 0 0.925257 -0.440416 3.264354 9 1 0 -0.104253 -0.690617 3.474055 10 1 0 1.639791 -1.030924 5.194209 11 1 0 4.005364 -0.463917 4.683129 12 1 0 4.595398 0.424944 2.457466 13 6 0 2.984085 0.898728 0.337810 14 1 0 4.065451 1.014809 0.265260 15 1 0 2.666369 0.222571 -0.461233 16 1 0 2.542683 1.880548 0.130003 17 8 0 -0.990853 -1.620157 1.322563 18 6 0 -1.587052 -0.194106 -0.502408 19 1 0 -1.577326 -1.010753 -1.225367 20 1 0 -2.619635 -0.055848 -0.178012 21 1 0 -1.244486 0.720628 -0.988893 22 1 0 0.436343 1.006863 0.360428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378965 0.000000 3 C 2.495232 1.418973 0.000000 4 C 3.630086 2.433372 1.405020 0.000000 5 C 4.816337 3.697153 2.401086 1.394495 0.000000 6 C 5.144713 4.203376 2.784439 2.429775 1.389592 7 C 4.418093 3.710599 2.410825 2.804945 2.401613 8 C 3.070670 2.441638 1.394468 2.431405 2.771673 9 H 2.851744 2.655698 2.140787 3.403487 3.851600 10 H 5.110872 4.580161 3.389652 3.888194 3.387130 11 H 6.208446 5.286611 3.867689 3.406403 2.147255 12 H 5.724187 4.568619 3.383023 2.139408 1.084477 13 C 4.044904 2.879075 2.540629 1.507834 2.520338 14 H 5.102397 3.951557 3.435710 2.149286 2.606796 15 H 3.704876 2.829393 2.845902 2.164900 3.271211 16 H 4.167226 2.933174 2.910134 2.174455 3.231500 17 O 1.215192 2.286962 2.895323 4.121298 5.083872 18 C 1.518394 2.441734 3.806357 4.760406 6.067869 19 H 2.131850 3.175797 4.435760 5.279997 6.567730 20 H 2.133443 3.137877 4.456601 5.559412 6.817042 21 H 2.201148 2.553934 3.962017 4.699643 6.073695 22 H 2.031677 1.007243 2.070358 2.617749 3.981373 6 7 8 9 10 6 C 0.000000 7 C 1.389861 0.000000 8 C 2.407201 1.388159 0.000000 9 H 3.389990 2.149984 1.080030 0.000000 10 H 2.150882 1.083282 2.140934 2.473141 0.000000 11 H 1.083269 2.151789 3.391244 4.289779 2.485686 12 H 2.144363 3.383717 3.856145 4.936056 4.283097 13 C 3.807966 4.312634 3.820568 4.679731 5.395859 14 H 3.994348 4.798855 4.579636 5.530938 5.862029 15 H 4.467987 4.821715 4.165455 4.898647 5.882953 16 H 4.450579 4.845403 4.222215 4.979944 5.910843 17 O 5.135789 4.219166 2.972174 2.505797 4.717746 18 C 6.554630 5.895360 4.534409 4.272877 6.600320 19 H 7.090607 6.480017 5.171634 4.935281 7.180613 20 H 7.159740 6.342254 4.956212 4.479695 6.924900 21 H 6.737800 6.241236 4.913849 4.817639 7.043986 22 H 4.730032 4.448152 3.281225 3.587249 5.382035 11 12 13 14 15 11 H 0.000000 12 H 2.468155 0.000000 13 C 4.667077 2.704393 0.000000 14 H 4.659163 2.331212 1.089996 0.000000 15 H 5.359910 3.504413 1.093893 1.764332 0.000000 16 H 5.326059 3.427756 1.096353 1.756879 1.764582 17 O 6.131271 6.056124 4.807770 5.798892 4.466861 18 C 7.631364 6.882352 4.774468 5.831088 4.273980 19 H 8.147133 7.329870 5.186146 6.177848 4.484856 20 H 8.227261 7.696337 5.707798 6.784775 5.300902 21 H 7.818945 6.787420 4.435389 5.463962 3.977596 22 H 5.795416 4.694032 2.550136 3.630364 2.502649 16 17 18 19 20 16 H 0.000000 17 O 5.114979 0.000000 18 C 4.664638 2.391568 0.000000 19 H 5.212592 2.684636 1.090723 0.000000 20 H 5.522140 2.711405 1.091135 1.759319 0.000000 21 H 4.115822 3.299459 1.091218 1.778870 1.775239 22 H 2.291962 3.140673 2.506181 3.261960 3.279981 21 22 21 H 0.000000 22 H 2.174347 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0613172 0.7715942 0.5858960 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.5050637633 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.05D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.002279 0.003180 0.002703 Rot= 1.000000 0.000126 -0.000244 0.000381 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.727664383 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001186740 0.000892316 0.001315293 2 7 0.001759593 -0.000584958 -0.001889758 3 6 -0.000251390 -0.002028460 -0.000051612 4 6 -0.000178709 0.001681565 0.000669108 5 6 -0.000044905 0.000021292 -0.000082610 6 6 -0.000047109 -0.000061327 0.000072105 7 6 0.000101988 0.000022316 0.000021963 8 6 -0.000054809 0.000076141 -0.000008870 9 1 0.000053862 0.000011650 0.000014340 10 1 -0.000011594 0.000001263 -0.000000290 11 1 0.000004935 0.000005616 -0.000001872 12 1 -0.000002278 0.000001860 0.000002893 13 6 -0.000074500 0.000031986 -0.000030970 14 1 -0.000012711 -0.000010171 0.000007894 15 1 0.000006654 -0.000003203 -0.000005289 16 1 0.000027650 0.000009059 -0.000003126 17 8 -0.000086835 -0.000062213 -0.000067021 18 6 0.000012384 -0.000009032 -0.000017386 19 1 0.000001807 0.000001057 0.000021443 20 1 0.000000104 -0.000002729 0.000005281 21 1 -0.000010885 0.000000271 0.000003618 22 1 -0.000006511 0.000005699 0.000024866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028460 RMS 0.000529475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873762 RMS 0.000281129 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 16 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.23D-07 DEPred=-2.64D-06 R= 2.74D-01 Trust test= 2.74D-01 RLast= 3.12D-02 DXMaxT set to 6.97D-01 ITU= 0 1 0 Eigenvalues --- 0.00014 0.00173 0.00484 0.01522 0.01725 Eigenvalues --- 0.01915 0.01992 0.02165 0.02198 0.02241 Eigenvalues --- 0.02271 0.02379 0.02530 0.04418 0.06240 Eigenvalues --- 0.06412 0.06746 0.06880 0.12622 0.13718 Eigenvalues --- 0.14788 0.15565 0.15741 0.15757 0.15912 Eigenvalues --- 0.15937 0.16127 0.16244 0.16564 0.19046 Eigenvalues --- 0.20819 0.21426 0.22146 0.22761 0.23437 Eigenvalues --- 0.24357 0.26465 0.32069 0.32988 0.33447 Eigenvalues --- 0.34176 0.34291 0.34710 0.34760 0.34922 Eigenvalues --- 0.35482 0.35562 0.35617 0.35845 0.36496 Eigenvalues --- 0.39001 0.41776 0.42337 0.46752 0.47282 Eigenvalues --- 0.47349 0.47641 0.49983 0.902791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.65071450D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56047 0.43953 Iteration 1 RMS(Cart)= 0.00222278 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60587 0.00011 -0.00002 -0.00005 -0.00007 2.60579 R2 2.29638 0.00003 0.00007 -0.00001 0.00007 2.29645 R3 2.86935 -0.00002 0.00003 -0.00002 0.00001 2.86936 R4 2.68147 0.00011 0.00008 0.00011 0.00018 2.68165 R5 1.90341 -0.00001 -0.00003 0.00001 -0.00002 1.90339 R6 2.65510 -0.00002 -0.00000 0.00004 0.00004 2.65514 R7 2.63516 0.00000 -0.00014 -0.00001 -0.00015 2.63501 R8 2.63521 -0.00005 -0.00019 0.00001 -0.00018 2.63504 R9 2.84939 0.00002 0.00005 0.00002 0.00007 2.84947 R10 2.62595 0.00005 0.00017 0.00002 0.00020 2.62614 R11 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R12 2.62646 -0.00005 -0.00015 -0.00002 -0.00017 2.62629 R13 2.04708 0.00000 -0.00000 0.00000 -0.00000 2.04708 R14 2.62324 0.00006 0.00017 0.00003 0.00019 2.62343 R15 2.04711 0.00000 0.00000 0.00000 0.00001 2.04712 R16 2.04096 -0.00005 -0.00009 0.00002 -0.00006 2.04090 R17 2.05979 -0.00001 0.00002 -0.00003 -0.00001 2.05978 R18 2.06716 0.00000 -0.00009 0.00002 -0.00006 2.06710 R19 2.07181 -0.00000 0.00001 -0.00001 0.00001 2.07181 R20 2.06117 -0.00002 -0.00003 -0.00001 -0.00004 2.06113 R21 2.06195 0.00000 0.00000 -0.00000 -0.00000 2.06194 R22 2.06210 -0.00000 -0.00004 0.00002 -0.00001 2.06209 A1 2.15627 0.00016 0.00040 -0.00005 0.00036 2.15662 A2 2.00324 -0.00005 -0.00007 0.00005 -0.00002 2.00322 A3 2.12351 -0.00011 -0.00032 -0.00001 -0.00033 2.12318 A4 2.20256 0.00039 0.00131 -0.00001 0.00130 2.20386 A5 2.02213 0.00007 -0.00011 0.00000 -0.00010 2.02203 A6 2.02664 -0.00022 -0.00015 -0.00006 -0.00020 2.02644 A7 2.07712 -0.00015 -0.00046 0.00006 -0.00040 2.07672 A8 2.10166 0.00017 0.00039 -0.00002 0.00037 2.10203 A9 2.10440 -0.00002 0.00006 -0.00003 0.00003 2.10443 A10 2.06147 0.00003 0.00004 -0.00003 0.00001 2.06148 A11 2.11872 -0.00007 -0.00030 0.00004 -0.00026 2.11846 A12 2.10300 0.00004 0.00026 -0.00002 0.00025 2.10325 A13 2.12156 0.00001 -0.00002 0.00004 0.00002 2.12158 A14 2.07317 -0.00001 0.00007 -0.00003 0.00005 2.07321 A15 2.08837 -0.00001 -0.00006 -0.00001 -0.00007 2.08831 A16 2.08656 -0.00002 -0.00003 -0.00001 -0.00004 2.08652 A17 2.09476 0.00000 -0.00007 0.00001 -0.00006 2.09470 A18 2.10186 0.00002 0.00010 -0.00000 0.00010 2.10196 A19 2.09636 0.00001 0.00005 -0.00004 0.00001 2.09637 A20 2.10034 0.00001 0.00010 0.00001 0.00011 2.10045 A21 2.08648 -0.00002 -0.00015 0.00003 -0.00012 2.08636 A22 2.09583 -0.00000 -0.00008 0.00006 -0.00002 2.09581 A23 2.08137 0.00002 0.00030 -0.00012 0.00018 2.08155 A24 2.10588 -0.00002 -0.00022 0.00006 -0.00016 2.10572 A25 1.93074 -0.00003 -0.00021 0.00001 -0.00020 1.93054 A26 1.94852 0.00001 0.00006 0.00002 0.00008 1.94860 A27 1.95939 0.00003 0.00009 -0.00003 0.00006 1.95945 A28 1.88111 -0.00000 0.00003 -0.00005 -0.00002 1.88109 A29 1.86652 -0.00001 -0.00015 0.00003 -0.00012 1.86641 A30 1.87356 0.00000 0.00018 0.00000 0.00019 1.87375 A31 1.89323 -0.00002 -0.00012 -0.00005 -0.00017 1.89306 A32 1.89498 -0.00001 -0.00014 -0.00002 -0.00016 1.89482 A33 1.98998 0.00002 0.00019 0.00004 0.00023 1.99022 A34 1.87588 0.00001 -0.00010 0.00007 -0.00003 1.87585 A35 1.90639 0.00001 0.00013 -0.00004 0.00010 1.90649 A36 1.90013 -0.00000 0.00001 0.00000 0.00001 1.90014 D1 0.13824 -0.00052 -0.00276 0.00034 -0.00242 0.13582 D2 2.99936 0.00050 0.00181 0.00006 0.00187 3.00124 D3 -3.02304 -0.00052 -0.00230 0.00027 -0.00203 -3.02507 D4 -0.16191 0.00050 0.00227 -0.00001 0.00226 -0.15965 D5 2.18121 0.00000 0.00049 -0.00124 -0.00075 2.18046 D6 -2.06848 -0.00001 0.00023 -0.00120 -0.00097 -2.06945 D7 0.05298 -0.00001 0.00028 -0.00119 -0.00091 0.05207 D8 -0.97966 0.00001 0.00095 -0.00132 -0.00036 -0.98002 D9 1.05383 -0.00000 0.00070 -0.00128 -0.00058 1.05325 D10 -3.10788 -0.00000 0.00074 -0.00126 -0.00052 -3.10841 D11 2.35619 0.00187 -0.00000 0.00000 0.00000 2.35619 D12 -0.78398 0.00121 -0.00112 -0.00001 -0.00114 -0.78512 D13 -0.50430 0.00081 -0.00459 0.00027 -0.00432 -0.50862 D14 2.63871 0.00014 -0.00572 0.00026 -0.00546 2.63325 D15 3.12330 -0.00034 -0.00014 -0.00012 -0.00026 3.12304 D16 -0.01708 -0.00037 0.00001 -0.00013 -0.00012 -0.01720 D17 -0.01971 0.00032 0.00098 -0.00010 0.00088 -0.01883 D18 3.12310 0.00029 0.00113 -0.00011 0.00102 3.12412 D19 -3.13633 0.00035 0.00019 0.00023 0.00042 -3.13591 D20 0.02074 0.00039 0.00054 0.00002 0.00055 0.02129 D21 0.00670 -0.00032 -0.00095 0.00022 -0.00074 0.00596 D22 -3.11942 -0.00028 -0.00060 -0.00000 -0.00060 -3.12002 D23 0.01958 -0.00012 -0.00037 -0.00004 -0.00040 0.01918 D24 -3.13612 -0.00008 -0.00030 0.00003 -0.00027 -3.13639 D25 -3.12322 -0.00010 -0.00051 -0.00002 -0.00054 -3.12376 D26 0.00427 -0.00005 -0.00045 0.00004 -0.00040 0.00387 D27 -3.07434 0.00002 0.00395 0.00040 0.00435 -3.06999 D28 -0.97957 0.00001 0.00389 0.00036 0.00425 -0.97532 D29 1.12532 0.00003 0.00423 0.00037 0.00459 1.12991 D30 0.06850 -0.00000 0.00411 0.00039 0.00449 0.07299 D31 2.16327 -0.00002 0.00404 0.00035 0.00439 2.16766 D32 -2.01503 0.00001 0.00438 0.00035 0.00473 -2.01029 D33 -0.00623 -0.00007 -0.00029 0.00006 -0.00023 -0.00646 D34 3.13171 0.00002 0.00006 0.00003 0.00010 3.13181 D35 -3.13360 -0.00012 -0.00036 -0.00001 -0.00036 -3.13397 D36 0.00434 -0.00002 -0.00000 -0.00003 -0.00004 0.00430 D37 -0.00743 0.00007 0.00034 0.00006 0.00039 -0.00704 D38 3.13686 0.00011 0.00040 -0.00002 0.00038 3.13724 D39 3.13783 -0.00002 -0.00002 0.00008 0.00007 3.13789 D40 -0.00107 0.00002 0.00004 0.00001 0.00005 -0.00101 D41 0.00714 0.00012 0.00028 -0.00019 0.00009 0.00722 D42 3.13303 0.00008 -0.00007 0.00003 -0.00004 3.13299 D43 -3.13713 0.00008 0.00022 -0.00012 0.00010 -3.13703 D44 -0.01124 0.00004 -0.00013 0.00010 -0.00003 -0.01127 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.008349 0.001800 NO RMS Displacement 0.002222 0.001200 NO Predicted change in Energy=-8.227049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753241 -0.606237 0.696853 2 7 0 0.260101 0.269339 1.025397 3 6 0 1.261943 0.062974 2.009004 4 6 0 2.596349 0.373402 1.697344 5 6 0 3.562688 0.184886 2.684768 6 6 0 3.233480 -0.316808 3.938235 7 6 0 1.910735 -0.633218 4.224063 8 6 0 0.925623 -0.440577 3.265046 9 1 0 -0.103736 -0.690914 3.475156 10 1 0 1.640266 -1.028902 5.195552 11 1 0 4.005809 -0.461835 4.683853 12 1 0 4.595396 0.425653 2.457544 13 6 0 2.983487 0.897783 0.337627 14 1 0 4.065106 1.010391 0.263487 15 1 0 2.662359 0.223279 -0.461404 16 1 0 2.545092 1.881279 0.131369 17 8 0 -0.990227 -1.623291 1.318316 18 6 0 -1.587110 -0.193090 -0.502945 19 1 0 -1.576860 -1.007980 -1.227843 20 1 0 -2.619725 -0.056586 -0.177914 21 1 0 -1.245504 0.723155 -0.987237 22 1 0 0.435059 1.007297 0.362583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378926 0.000000 3 C 2.496108 1.419069 0.000000 4 C 3.630487 2.433187 1.405040 0.000000 5 C 4.817149 3.696989 2.401030 1.394401 0.000000 6 C 5.146287 4.203472 2.784443 2.429797 1.389696 7 C 4.420261 3.710885 2.410830 2.804934 2.401598 8 C 3.072726 2.441911 1.394388 2.431374 2.771650 9 H 2.854469 2.656272 2.140801 3.403505 3.851546 10 H 5.113298 4.580446 3.389604 3.888189 3.387186 11 H 6.210119 5.286704 3.867692 3.406381 2.147311 12 H 5.724749 4.568399 3.382992 2.139351 1.084475 13 C 4.044040 2.878333 2.540496 1.507873 2.520469 14 H 5.100761 3.950662 3.435426 2.149174 2.607007 15 H 3.700808 2.825516 2.844254 2.164969 3.272685 16 H 4.169714 2.935782 2.911738 2.174534 3.230030 17 O 1.215227 2.287175 2.897035 4.122375 5.085836 18 C 1.518401 2.441691 3.806909 4.760621 6.068344 19 H 2.131713 3.175383 4.436544 5.280209 6.568592 20 H 2.133330 3.138086 4.456933 5.559579 6.817293 21 H 2.201310 2.554112 3.962397 4.699908 6.073883 22 H 2.031572 1.007231 2.070310 2.618126 3.981327 6 7 8 9 10 6 C 0.000000 7 C 1.389773 0.000000 8 C 2.407220 1.388261 0.000000 9 H 3.389898 2.149950 1.079997 0.000000 10 H 2.150873 1.083287 2.140956 2.472963 0.000000 11 H 1.083269 2.151770 3.391314 4.289731 2.485799 12 H 2.144414 3.383667 3.856119 4.936001 4.283132 13 C 3.808163 4.312672 3.820445 4.679636 5.395905 14 H 3.994601 4.798847 4.579414 5.530688 5.862068 15 H 4.469306 4.822046 4.164540 4.897299 5.883349 16 H 4.449460 4.845126 4.222988 4.981303 5.910484 17 O 5.139121 4.223646 2.976415 2.511404 4.722896 18 C 6.555720 5.896883 4.535728 4.274753 6.602076 19 H 7.092633 6.482826 5.174014 4.938504 7.184034 20 H 7.160336 6.343104 4.956906 4.480791 6.925826 21 H 6.738182 6.241733 4.914262 4.818316 7.044448 22 H 4.729662 4.447464 3.280440 3.586409 5.381099 11 12 13 14 15 11 H 0.000000 12 H 2.468137 0.000000 13 C 4.667267 2.704664 0.000000 14 H 4.659464 2.331741 1.089990 0.000000 15 H 5.361708 3.506829 1.093861 1.764288 0.000000 16 H 5.324376 3.425447 1.096356 1.756799 1.764680 17 O 6.134834 6.057656 4.807075 5.797011 4.463027 18 C 7.632551 6.882639 4.773565 5.829522 4.270020 19 H 8.149393 7.330356 5.184534 6.174922 4.480446 20 H 8.227922 7.696504 5.707240 6.783822 5.297084 21 H 7.819319 6.787572 4.435102 5.463460 3.974640 22 H 5.794996 4.694207 2.550902 3.631401 2.500900 16 17 18 19 20 16 H 0.000000 17 O 5.117552 0.000000 18 C 4.666953 2.391388 0.000000 19 H 5.213997 2.684339 1.090700 0.000000 20 H 5.525062 2.710818 1.091134 1.759282 0.000000 21 H 4.118391 3.299477 1.091210 1.778909 1.775242 22 H 2.295549 3.140837 2.505840 3.261688 3.279587 21 22 21 H 0.000000 22 H 2.174176 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0617799 0.7710975 0.5857473 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4565611473 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.05D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000896 -0.001328 -0.001097 Rot= 1.000000 -0.000042 0.000098 -0.000145 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(RB3LYP) = -479.727665198 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001156663 0.000828184 0.001355700 2 7 0.001699106 -0.000512152 -0.001854232 3 6 -0.000301706 -0.001979285 -0.000098894 4 6 -0.000241948 0.001659249 0.000599182 5 6 -0.000004420 0.000002984 -0.000006349 6 6 -0.000004210 -0.000001575 0.000003491 7 6 0.000005166 -0.000001560 0.000002299 8 6 0.000002065 0.000004354 -0.000002232 9 1 -0.000001370 -0.000000626 -0.000001937 10 1 -0.000001286 0.000000002 -0.000001096 11 1 0.000000359 0.000000847 -0.000000637 12 1 0.000000529 -0.000000249 0.000000416 13 6 0.000000176 0.000005952 0.000001383 14 1 0.000000961 -0.000002531 0.000000851 15 1 0.000001417 -0.000000490 -0.000000504 16 1 -0.000001760 -0.000002778 0.000001841 17 8 -0.000001254 0.000002707 -0.000001868 18 6 0.000001787 -0.000003270 -0.000001082 19 1 0.000000088 -0.000000036 0.000000199 20 1 -0.000000285 0.000000451 -0.000000219 21 1 -0.000000467 0.000000022 0.000001072 22 1 0.000003716 -0.000000198 0.000002617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001979285 RMS 0.000516962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001871470 RMS 0.000275448 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 16 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.15D-07 DEPred=-8.23D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 1.41D-02 DXMaxT set to 6.97D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00014 0.00175 0.00488 0.01527 0.01724 Eigenvalues --- 0.01916 0.01996 0.02169 0.02199 0.02241 Eigenvalues --- 0.02272 0.02378 0.02531 0.04417 0.06241 Eigenvalues --- 0.06407 0.06748 0.06883 0.12617 0.13731 Eigenvalues --- 0.14790 0.15556 0.15740 0.15754 0.15911 Eigenvalues --- 0.15931 0.16130 0.16241 0.16560 0.19122 Eigenvalues --- 0.20830 0.21427 0.22150 0.22771 0.23444 Eigenvalues --- 0.24321 0.26421 0.32072 0.32951 0.33448 Eigenvalues --- 0.34182 0.34293 0.34709 0.34761 0.34938 Eigenvalues --- 0.35483 0.35564 0.35619 0.35885 0.36524 Eigenvalues --- 0.39020 0.41722 0.42276 0.46721 0.47247 Eigenvalues --- 0.47348 0.47649 0.49787 0.902991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.62037130D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87498 0.07959 0.04543 Iteration 1 RMS(Cart)= 0.00007690 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60579 0.00000 0.00001 -0.00000 0.00001 2.60580 R2 2.29645 -0.00000 -0.00000 -0.00000 -0.00000 2.29644 R3 2.86936 -0.00000 0.00000 -0.00001 -0.00000 2.86936 R4 2.68165 0.00001 -0.00001 0.00002 0.00001 2.68166 R5 1.90339 -0.00000 -0.00000 -0.00000 -0.00000 1.90339 R6 2.65514 0.00000 -0.00000 0.00001 0.00001 2.65514 R7 2.63501 -0.00000 0.00000 -0.00001 -0.00001 2.63500 R8 2.63504 -0.00001 0.00000 -0.00002 -0.00001 2.63502 R9 2.84947 -0.00000 -0.00000 -0.00000 -0.00001 2.84946 R10 2.62614 0.00000 -0.00001 0.00001 0.00001 2.62615 R11 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R12 2.62629 -0.00000 0.00001 -0.00001 -0.00001 2.62628 R13 2.04708 -0.00000 -0.00000 -0.00000 -0.00000 2.04708 R14 2.62343 0.00000 -0.00001 0.00001 0.00001 2.62344 R15 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R16 2.04090 0.00000 -0.00000 0.00000 0.00000 2.04090 R17 2.05978 0.00000 0.00000 -0.00000 0.00000 2.05978 R18 2.06710 0.00000 -0.00000 0.00000 0.00000 2.06710 R19 2.07181 -0.00000 0.00000 -0.00001 -0.00001 2.07181 R20 2.06113 -0.00000 0.00000 -0.00001 -0.00000 2.06112 R21 2.06194 0.00000 0.00000 0.00000 0.00000 2.06195 R22 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 A1 2.15662 0.00000 -0.00000 0.00001 0.00000 2.15663 A2 2.00322 0.00000 -0.00000 0.00000 0.00000 2.00322 A3 2.12318 -0.00000 0.00001 -0.00001 -0.00000 2.12317 A4 2.20386 0.00007 -0.00003 0.00002 -0.00001 2.20385 A5 2.02203 0.00022 0.00000 0.00002 0.00002 2.02205 A6 2.02644 -0.00007 0.00001 -0.00004 -0.00003 2.02640 A7 2.07672 -0.00000 0.00000 -0.00001 -0.00001 2.07671 A8 2.10203 0.00000 -0.00001 0.00001 0.00001 2.10204 A9 2.10443 -0.00000 0.00000 -0.00000 0.00000 2.10443 A10 2.06148 0.00000 0.00000 -0.00000 -0.00000 2.06148 A11 2.11846 0.00000 0.00000 0.00001 0.00001 2.11847 A12 2.10325 -0.00000 -0.00000 -0.00000 -0.00001 2.10324 A13 2.12158 0.00000 -0.00000 0.00001 0.00000 2.12158 A14 2.07321 -0.00000 0.00000 -0.00000 0.00000 2.07322 A15 2.08831 -0.00000 0.00000 -0.00001 -0.00000 2.08830 A16 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A17 2.09470 -0.00000 0.00000 -0.00001 -0.00001 2.09470 A18 2.10196 0.00000 -0.00000 0.00001 0.00001 2.10197 A19 2.09637 -0.00000 0.00000 -0.00001 -0.00000 2.09637 A20 2.10045 0.00000 -0.00000 0.00001 0.00001 2.10046 A21 2.08636 -0.00000 -0.00000 -0.00001 -0.00001 2.08636 A22 2.09581 0.00000 -0.00001 0.00001 0.00000 2.09581 A23 2.08155 -0.00000 0.00001 -0.00002 -0.00001 2.08154 A24 2.10572 0.00000 -0.00000 0.00001 0.00001 2.10572 A25 1.93054 -0.00000 0.00000 -0.00001 -0.00001 1.93053 A26 1.94860 0.00000 -0.00000 0.00000 0.00000 1.94861 A27 1.95945 -0.00000 0.00000 -0.00001 -0.00001 1.95944 A28 1.88109 -0.00000 0.00001 -0.00002 -0.00001 1.88108 A29 1.86641 0.00000 -0.00000 0.00003 0.00003 1.86643 A30 1.87375 0.00000 -0.00000 0.00001 0.00000 1.87375 A31 1.89306 0.00000 0.00001 -0.00000 0.00001 1.89306 A32 1.89482 -0.00000 0.00001 -0.00001 -0.00000 1.89482 A33 1.99022 -0.00000 -0.00001 0.00000 -0.00001 1.99021 A34 1.87585 0.00000 -0.00001 0.00001 0.00000 1.87585 A35 1.90649 0.00000 0.00000 0.00001 0.00001 1.90650 A36 1.90014 -0.00000 -0.00000 -0.00001 -0.00001 1.90013 D1 0.13582 -0.00050 0.00002 0.00005 0.00006 0.13588 D2 3.00124 0.00050 -0.00005 -0.00001 -0.00006 3.00118 D3 -3.02507 -0.00050 0.00002 0.00001 0.00003 -3.02504 D4 -0.15965 0.00050 -0.00005 -0.00005 -0.00009 -0.15974 D5 2.18046 0.00000 0.00014 0.00003 0.00017 2.18063 D6 -2.06945 0.00000 0.00015 0.00003 0.00018 -2.06928 D7 0.05207 -0.00000 0.00014 0.00001 0.00016 0.05223 D8 -0.98002 -0.00000 0.00014 -0.00001 0.00014 -0.97988 D9 1.05325 0.00000 0.00014 -0.00000 0.00014 1.05340 D10 -3.10841 -0.00000 0.00014 -0.00002 0.00012 -3.10828 D11 2.35619 0.00187 -0.00000 0.00000 0.00000 2.35619 D12 -0.78512 0.00124 0.00003 -0.00003 -0.00001 -0.78513 D13 -0.50862 0.00082 0.00007 0.00005 0.00012 -0.50850 D14 2.63325 0.00020 0.00009 0.00002 0.00011 2.63336 D15 3.12304 -0.00034 0.00002 -0.00001 0.00001 3.12305 D16 -0.01720 -0.00036 0.00002 -0.00001 0.00001 -0.01719 D17 -0.01883 0.00029 -0.00001 0.00002 0.00001 -0.01882 D18 3.12412 0.00027 -0.00001 0.00003 0.00002 3.12413 D19 -3.13591 0.00034 -0.00003 0.00001 -0.00003 -3.13594 D20 0.02129 0.00038 -0.00001 0.00002 0.00001 0.02130 D21 0.00596 -0.00030 -0.00001 -0.00003 -0.00003 0.00593 D22 -3.12002 -0.00026 0.00001 -0.00001 0.00000 -3.12002 D23 0.01918 -0.00011 0.00001 -0.00000 0.00001 0.01919 D24 -3.13639 -0.00007 0.00000 -0.00002 -0.00001 -3.13640 D25 -3.12376 -0.00009 0.00001 -0.00001 0.00001 -3.12375 D26 0.00387 -0.00005 0.00000 -0.00002 -0.00001 0.00385 D27 -3.06999 0.00001 -0.00014 0.00003 -0.00010 -3.07009 D28 -0.97532 0.00001 -0.00013 0.00001 -0.00012 -0.97544 D29 1.12991 0.00001 -0.00014 0.00001 -0.00013 1.12979 D30 0.07299 -0.00001 -0.00014 0.00003 -0.00010 0.07288 D31 2.16766 -0.00001 -0.00013 0.00001 -0.00012 2.16754 D32 -2.01029 -0.00001 -0.00014 0.00001 -0.00013 -2.01042 D33 -0.00646 -0.00006 -0.00000 -0.00001 -0.00001 -0.00648 D34 3.13181 0.00002 -0.00001 -0.00001 -0.00001 3.13179 D35 -3.13397 -0.00010 0.00001 0.00000 0.00001 -3.13396 D36 0.00430 -0.00002 0.00000 0.00000 0.00001 0.00431 D37 -0.00704 0.00006 -0.00001 0.00001 -0.00001 -0.00704 D38 3.13724 0.00010 -0.00001 0.00001 0.00000 3.13724 D39 3.13789 -0.00002 -0.00001 0.00000 -0.00001 3.13789 D40 -0.00101 0.00002 -0.00000 0.00000 0.00000 -0.00101 D41 0.00722 0.00012 0.00002 0.00001 0.00003 0.00725 D42 3.13299 0.00008 -0.00000 -0.00001 -0.00001 3.13298 D43 -3.13703 0.00008 0.00001 0.00001 0.00002 -3.13701 D44 -0.01127 0.00004 -0.00001 -0.00001 -0.00002 -0.01129 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-3.604312D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3789 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2152 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5184 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4191 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0072 -DE/DX = 0.0 ! ! R6 R(3,4) 1.405 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3944 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3944 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5079 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3897 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3898 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0833 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3883 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R16 R(8,9) 1.08 -DE/DX = 0.0 ! ! R17 R(13,14) 1.09 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0939 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0964 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0907 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0911 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.5653 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.7761 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.6492 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.2721 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 115.8539 -DE/DX = 0.0002 ! ! A6 A(3,2,22) 116.1062 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 118.9874 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.4377 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.575 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1141 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.3787 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.5071 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5576 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.7865 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6512 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.5487 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.0177 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.4334 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.1133 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.3468 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.5398 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.081 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2642 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.6486 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.6119 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.6468 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.2684 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7784 -DE/DX = 0.0 ! ! A29 A(14,13,16) 106.9371 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.3577 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.4643 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5652 -DE/DX = 0.0 ! ! A33 A(1,18,21) 114.0311 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4781 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.2338 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.8701 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 7.7818 -DE/DX = -0.0005 ! ! D2 D(17,1,2,22) 171.9584 -DE/DX = 0.0005 ! ! D3 D(18,1,2,3) -173.3237 -DE/DX = -0.0005 ! ! D4 D(18,1,2,22) -9.1471 -DE/DX = 0.0005 ! ! D5 D(2,1,18,19) 124.931 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -118.571 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 2.9835 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -56.1511 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 60.347 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -178.0986 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 135.0 -DE/DX = 0.0019 ! ! D12 D(1,2,3,8) -44.9842 -DE/DX = 0.0012 ! ! D13 D(22,2,3,4) -29.1417 -DE/DX = 0.0008 ! ! D14 D(22,2,3,8) 150.8741 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) 178.9369 -DE/DX = -0.0003 ! ! D16 D(2,3,4,13) -0.9855 -DE/DX = -0.0004 ! ! D17 D(8,3,4,5) -1.0789 -DE/DX = 0.0003 ! ! D18 D(8,3,4,13) 178.9986 -DE/DX = 0.0003 ! ! D19 D(2,3,8,7) -179.6744 -DE/DX = 0.0003 ! ! D20 D(2,3,8,9) 1.22 -DE/DX = 0.0004 ! ! D21 D(4,3,8,7) 0.3417 -DE/DX = -0.0003 ! ! D22 D(4,3,8,9) -178.7639 -DE/DX = -0.0003 ! ! D23 D(3,4,5,6) 1.0988 -DE/DX = -0.0001 ! ! D24 D(3,4,5,12) -179.7016 -DE/DX = -0.0001 ! ! D25 D(13,4,5,6) -178.9781 -DE/DX = -0.0001 ! ! D26 D(13,4,5,12) 0.2215 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) -175.8975 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -55.8815 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 64.7394 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 4.1819 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 124.1978 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -115.1813 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.3703 -DE/DX = -0.0001 ! ! D34 D(4,5,6,11) 179.4393 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -179.5631 -DE/DX = -0.0001 ! ! D36 D(12,5,6,11) 0.2465 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.4031 -DE/DX = 0.0001 ! ! D38 D(5,6,7,10) 179.7507 -DE/DX = 0.0001 ! ! D39 D(11,6,7,8) 179.7881 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) -0.0581 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.4138 -DE/DX = 0.0001 ! ! D42 D(6,7,8,9) 179.5069 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) -179.7388 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) -0.6457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02850838 RMS(Int)= 0.01151849 Iteration 2 RMS(Cart)= 0.00061134 RMS(Int)= 0.01151216 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.01151216 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01151216 Iteration 1 RMS(Cart)= 0.01549691 RMS(Int)= 0.00631387 Iteration 2 RMS(Cart)= 0.00846503 RMS(Int)= 0.00705307 Iteration 3 RMS(Cart)= 0.00463494 RMS(Int)= 0.00797194 Iteration 4 RMS(Cart)= 0.00254119 RMS(Int)= 0.00858228 Iteration 5 RMS(Cart)= 0.00139428 RMS(Int)= 0.00894225 Iteration 6 RMS(Cart)= 0.00076532 RMS(Int)= 0.00914642 Iteration 7 RMS(Cart)= 0.00042017 RMS(Int)= 0.00926036 Iteration 8 RMS(Cart)= 0.00023071 RMS(Int)= 0.00932345 Iteration 9 RMS(Cart)= 0.00012669 RMS(Int)= 0.00935826 Iteration 10 RMS(Cart)= 0.00006957 RMS(Int)= 0.00937742 Iteration 11 RMS(Cart)= 0.00003820 RMS(Int)= 0.00938795 Iteration 12 RMS(Cart)= 0.00002098 RMS(Int)= 0.00939374 Iteration 13 RMS(Cart)= 0.00001152 RMS(Int)= 0.00939692 Iteration 14 RMS(Cart)= 0.00000633 RMS(Int)= 0.00939867 Iteration 15 RMS(Cart)= 0.00000347 RMS(Int)= 0.00939963 Iteration 16 RMS(Cart)= 0.00000191 RMS(Int)= 0.00940016 Iteration 17 RMS(Cart)= 0.00000105 RMS(Int)= 0.00940045 Iteration 18 RMS(Cart)= 0.00000058 RMS(Int)= 0.00940060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784705 -0.603002 0.711801 2 7 0 0.297388 0.211141 0.974138 3 6 0 1.288526 0.005590 1.968714 4 6 0 2.617335 0.369463 1.691559 5 6 0 3.566623 0.213402 2.700971 6 6 0 3.225683 -0.297586 3.947337 7 6 0 1.906622 -0.650687 4.205411 8 6 0 0.937808 -0.490658 3.223934 9 1 0 -0.089485 -0.763931 3.414896 10 1 0 1.625568 -1.046822 5.173711 11 1 0 3.984958 -0.415445 4.711006 12 1 0 4.595345 0.490302 2.497718 13 6 0 3.016910 0.913860 0.343337 14 1 0 4.094948 1.068439 0.296039 15 1 0 2.741645 0.230605 -0.465443 16 1 0 2.545886 1.880565 0.129493 17 8 0 -1.073847 -1.574078 1.383232 18 6 0 -1.623464 -0.181510 -0.481671 19 1 0 -1.692528 -1.024800 -1.170473 20 1 0 -2.633878 0.042013 -0.134652 21 1 0 -1.232869 0.687234 -1.014650 22 1 0 0.492622 0.935904 0.302444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379338 0.000000 3 C 2.499700 1.419080 0.000000 4 C 3.671442 2.433498 1.405330 0.000000 5 C 4.853593 3.697277 2.401897 1.394423 0.000000 6 C 5.161897 4.204001 2.785577 2.429727 1.389524 7 C 4.410309 3.711268 2.411546 2.804508 2.401164 8 C 3.048029 2.442180 1.394576 2.430801 2.771256 9 H 2.795702 2.656640 2.140681 3.403137 3.851233 10 H 5.090681 4.580715 3.390158 3.887781 3.386783 11 H 6.227238 5.287245 3.868873 3.406395 2.147252 12 H 5.773192 4.568551 3.383761 2.139396 1.084553 13 C 4.109612 2.878806 2.540496 1.507890 2.520171 14 H 5.174706 3.951738 3.435622 2.149276 2.606514 15 H 3.809980 2.836752 2.843819 2.165038 3.272165 16 H 4.195238 2.925089 2.911911 2.174532 3.230145 17 O 1.215488 2.287936 2.901542 4.182970 5.144461 18 C 1.518403 2.441971 3.810391 4.796965 6.100997 19 H 2.131904 3.175952 4.450043 5.358182 6.646795 20 H 2.133534 3.138525 4.450924 5.569336 6.820289 21 H 2.201408 2.554139 3.965165 4.716844 6.088142 22 H 2.041413 1.007258 2.067705 2.600943 3.965403 6 7 8 9 10 6 C 0.000000 7 C 1.389678 0.000000 8 C 2.407273 1.388347 0.000000 9 H 3.389884 2.149926 1.080035 0.000000 10 H 2.150748 1.083291 2.141019 2.472825 0.000000 11 H 1.083318 2.151847 3.391484 4.289805 2.485851 12 H 2.144326 3.383386 3.855807 4.935782 4.282903 13 C 3.807887 4.312326 3.820102 4.679652 5.395611 14 H 3.994199 4.798683 4.579398 5.531214 5.862069 15 H 4.470560 4.826055 4.169598 4.905244 5.888761 16 H 4.447741 4.840352 4.217130 4.973169 5.904297 17 O 5.166239 4.207201 2.934065 2.398534 4.683222 18 C 6.568395 5.886456 4.515217 4.227947 6.579385 19 H 7.135098 6.480275 5.149251 4.864505 7.159533 20 H 7.149295 6.319186 4.931610 4.441033 6.892544 21 H 6.743135 6.236623 4.905595 4.799384 7.033735 22 H 4.719784 4.444076 3.281520 3.593834 5.379964 11 12 13 14 15 11 H 0.000000 12 H 2.468115 0.000000 13 C 4.666979 2.704111 0.000000 14 H 4.658964 2.330672 1.090090 0.000000 15 H 5.362726 3.504849 1.093953 1.764440 0.000000 16 H 5.322861 3.426602 1.096408 1.756951 1.764833 17 O 6.165064 6.135428 4.899542 5.906042 4.607869 18 C 7.646764 6.928324 4.838754 5.904865 4.384550 19 H 8.197375 7.435624 5.313081 6.326703 4.662080 20 H 8.215756 7.706620 5.737595 6.820274 5.388991 21 H 7.824625 6.807612 4.467226 5.499895 4.038180 22 H 5.784286 4.674412 2.524716 3.604769 2.478952 16 17 18 19 20 16 H 0.000000 17 O 5.158381 0.000000 18 C 4.691392 2.391482 0.000000 19 H 5.300491 2.684378 1.091034 0.000000 20 H 5.502726 2.710981 1.091476 1.759874 0.000000 21 H 4.124571 3.299797 1.091489 1.779502 1.775819 22 H 2.266758 3.149911 2.518188 3.284619 3.281020 21 22 21 H 0.000000 22 H 2.184924 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0636747 0.7688591 0.5790313 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.0262713751 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.02D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.013918 -0.004818 0.003923 Rot= 0.999994 0.001661 -0.001372 0.002798 Ang= 0.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.728092867 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301922 0.002576971 0.000456179 2 7 0.002547104 -0.002501756 -0.000550231 3 6 -0.001963166 0.002690204 0.001295473 4 6 -0.000059656 0.000254789 -0.000325849 5 6 -0.000183968 -0.000286672 -0.000259920 6 6 0.000216160 0.000129326 0.000406927 7 6 0.000186298 0.000115404 -0.000454330 8 6 -0.000088896 -0.001733025 0.000922138 9 1 0.000563093 -0.000005841 -0.000009815 10 1 -0.000069056 0.000053591 -0.000000812 11 1 0.000019085 -0.000043737 -0.000052070 12 1 -0.000083976 0.000020948 -0.000039172 13 6 -0.000034274 -0.000136209 -0.000034129 14 1 -0.000113146 0.000020509 -0.000037686 15 1 0.000050214 0.000027484 -0.000073369 16 1 0.000042307 0.000124808 -0.000015280 17 8 -0.000126722 -0.000285971 -0.000499042 18 6 0.000045404 -0.000063138 -0.000146686 19 1 0.000005382 0.000208213 0.000084333 20 1 0.000180459 -0.000067339 -0.000040018 21 1 -0.000028622 -0.000209417 0.000057509 22 1 -0.000802101 -0.000889142 -0.000684148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690204 RMS 0.000781184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002625985 RMS 0.000569074 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 17 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00014 0.00174 0.00490 0.01527 0.01725 Eigenvalues --- 0.01916 0.01998 0.02169 0.02199 0.02241 Eigenvalues --- 0.02272 0.02379 0.02531 0.04416 0.06242 Eigenvalues --- 0.06406 0.06748 0.06883 0.12634 0.13867 Eigenvalues --- 0.14791 0.15557 0.15740 0.15754 0.15913 Eigenvalues --- 0.15932 0.16130 0.16248 0.16560 0.19124 Eigenvalues --- 0.20833 0.21417 0.22150 0.22771 0.23444 Eigenvalues --- 0.24316 0.26419 0.32075 0.32953 0.33448 Eigenvalues --- 0.34181 0.34294 0.34707 0.34761 0.34937 Eigenvalues --- 0.35483 0.35564 0.35619 0.35884 0.36524 Eigenvalues --- 0.39022 0.41721 0.42274 0.46720 0.47247 Eigenvalues --- 0.47348 0.47650 0.49785 0.902991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.12081854D-04 EMin= 1.43249146D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02992409 RMS(Int)= 0.00048412 Iteration 2 RMS(Cart)= 0.00064873 RMS(Int)= 0.00007388 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007388 Iteration 1 RMS(Cart)= 0.00001386 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000723 Iteration 4 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000778 Iteration 5 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000811 Iteration 6 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60657 -0.00108 0.00000 -0.00202 -0.00202 2.60455 R2 2.29694 -0.00002 0.00000 0.00027 0.00027 2.29721 R3 2.86937 -0.00011 0.00000 0.00053 0.00053 2.86989 R4 2.68167 -0.00031 0.00000 -0.00449 -0.00449 2.67718 R5 1.90344 -0.00034 0.00000 -0.00072 -0.00072 1.90272 R6 2.65569 -0.00009 0.00000 0.00220 0.00222 2.65791 R7 2.63537 0.00102 0.00000 0.00173 0.00175 2.63712 R8 2.63508 -0.00023 0.00000 -0.00128 -0.00128 2.63380 R9 2.84950 0.00014 0.00000 0.00044 0.00044 2.84994 R10 2.62582 0.00003 0.00000 0.00052 0.00049 2.62631 R11 2.04951 -0.00007 0.00000 -0.00011 -0.00011 2.04939 R12 2.62611 0.00007 0.00000 -0.00053 -0.00055 2.62556 R13 2.04718 -0.00002 0.00000 -0.00020 -0.00020 2.04698 R14 2.62360 0.00000 0.00000 0.00045 0.00045 2.62404 R15 2.04712 -0.00000 0.00000 0.00011 0.00011 2.04723 R16 2.04097 -0.00054 0.00000 -0.00169 -0.00169 2.03928 R17 2.05997 -0.00011 0.00000 -0.00030 -0.00030 2.05968 R18 2.06727 0.00003 0.00000 0.00038 0.00038 2.06765 R19 2.07191 0.00009 0.00000 0.00034 0.00034 2.07225 R20 2.06176 -0.00022 0.00000 -0.00062 -0.00062 2.06114 R21 2.06259 -0.00019 0.00000 -0.00064 -0.00064 2.06195 R22 2.06262 -0.00020 0.00000 -0.00049 -0.00049 2.06213 A1 2.15689 0.00073 0.00000 0.00395 0.00395 2.16084 A2 2.00314 -0.00043 0.00000 -0.00168 -0.00168 2.00146 A3 2.12299 -0.00029 0.00000 -0.00220 -0.00221 2.12078 A4 2.20897 0.00258 0.00000 0.01492 0.01478 2.22374 A5 2.03749 -0.00234 0.00000 -0.01911 -0.01923 2.01825 A6 2.02219 -0.00014 0.00000 -0.00105 -0.00122 2.02097 A7 2.07679 -0.00247 0.00000 -0.00869 -0.00899 2.06780 A8 2.10217 0.00263 0.00000 0.01101 0.01071 2.11289 A9 2.10301 -0.00013 0.00000 -0.00035 -0.00055 2.10246 A10 2.06231 0.00017 0.00000 0.00074 0.00078 2.06309 A11 2.11809 -0.00018 0.00000 0.00055 0.00053 2.11862 A12 2.10279 0.00000 0.00000 -0.00129 -0.00131 2.10148 A13 2.12167 0.00015 0.00000 0.00055 0.00054 2.12221 A14 2.07315 -0.00014 0.00000 -0.00067 -0.00066 2.07249 A15 2.08831 -0.00001 0.00000 0.00011 0.00011 2.08842 A16 2.08623 -0.00017 0.00000 -0.00162 -0.00166 2.08457 A17 2.09479 0.00005 0.00000 0.00068 0.00070 2.09549 A18 2.10216 0.00012 0.00000 0.00095 0.00097 2.10312 A19 2.09646 0.00032 0.00000 0.00307 0.00306 2.09952 A20 2.10038 -0.00010 0.00000 -0.00045 -0.00045 2.09993 A21 2.08633 -0.00022 0.00000 -0.00260 -0.00260 2.08373 A22 2.09650 -0.00034 0.00000 -0.00212 -0.00208 2.09442 A23 2.08103 0.00031 0.00000 0.00196 0.00194 2.08298 A24 2.10550 0.00004 0.00000 0.00018 0.00016 2.10565 A25 1.93056 0.00003 0.00000 -0.00049 -0.00049 1.93007 A26 1.94858 0.00012 0.00000 0.00178 0.00178 1.95036 A27 1.95937 0.00002 0.00000 0.00066 0.00066 1.96003 A28 1.88108 -0.00007 0.00000 -0.00183 -0.00183 1.87925 A29 1.86645 -0.00008 0.00000 -0.00130 -0.00130 1.86515 A30 1.87380 -0.00003 0.00000 0.00099 0.00099 1.87479 A31 1.89298 0.00008 0.00000 -0.00035 -0.00035 1.89263 A32 1.89475 -0.00003 0.00000 -0.00009 -0.00009 1.89466 A33 1.99004 -0.00002 0.00000 0.00119 0.00119 1.99124 A34 1.87592 -0.00001 0.00000 -0.00006 -0.00006 1.87586 A35 1.90664 -0.00007 0.00000 -0.00075 -0.00075 1.90589 A36 1.90025 0.00005 0.00000 -0.00000 -0.00000 1.90025 D1 0.09326 -0.00043 0.00000 0.01813 0.01803 0.11128 D2 3.04386 0.00008 0.00000 -0.01645 -0.01636 3.02750 D3 -3.06767 -0.00019 0.00000 0.02246 0.02237 -3.04530 D4 -0.11707 0.00032 0.00000 -0.01212 -0.01202 -0.12908 D5 2.18063 -0.00013 0.00000 -0.00086 -0.00085 2.17978 D6 -2.06927 -0.00012 0.00000 -0.00117 -0.00116 -2.07044 D7 0.05223 -0.00010 0.00000 -0.00044 -0.00044 0.05179 D8 -0.97988 0.00012 0.00000 0.00346 0.00346 -0.97643 D9 1.05340 0.00013 0.00000 0.00315 0.00314 1.05654 D10 -3.10828 0.00015 0.00000 0.00387 0.00387 -3.10441 D11 2.51327 0.00058 0.00000 0.00000 -0.00000 2.51327 D12 -0.68095 0.00112 0.00000 0.04289 0.04289 -0.63806 D13 -0.43879 0.00029 0.00000 0.03606 0.03614 -0.40264 D14 2.65018 0.00083 0.00000 0.07895 0.07903 2.72921 D15 3.09440 0.00043 0.00000 0.02474 0.02449 3.11889 D16 -0.04779 0.00041 0.00000 0.02634 0.02612 -0.02167 D17 0.00546 -0.00019 0.00000 -0.01852 -0.01848 -0.01302 D18 -3.13673 -0.00021 0.00000 -0.01692 -0.01685 3.12960 D19 -3.10723 -0.00022 0.00000 -0.02191 -0.02213 -3.12936 D20 0.05328 -0.00023 0.00000 -0.02340 -0.02357 0.02971 D21 -0.01906 0.00025 0.00000 0.02137 0.02136 0.00230 D22 3.14145 0.00024 0.00000 0.01989 0.01992 -3.12182 D23 0.00996 0.00001 0.00000 0.00514 0.00508 0.01504 D24 3.14071 0.00004 0.00000 0.00419 0.00419 -3.13829 D25 -3.13104 0.00003 0.00000 0.00355 0.00347 -3.12757 D26 -0.00029 0.00006 0.00000 0.00261 0.00257 0.00228 D27 -3.06910 -0.00000 0.00000 -0.01320 -0.01321 -3.08231 D28 -0.97444 0.00000 0.00000 -0.01466 -0.01468 -0.98911 D29 1.13080 0.00007 0.00000 -0.01166 -0.01167 1.11913 D30 0.07188 -0.00003 0.00000 -0.01156 -0.01155 0.06033 D31 2.16655 -0.00002 0.00000 -0.01302 -0.01301 2.15353 D32 -2.01141 0.00005 0.00000 -0.01002 -0.01001 -2.02141 D33 -0.01173 0.00012 0.00000 0.00555 0.00557 -0.00616 D34 3.13327 -0.00000 0.00000 -0.00036 -0.00034 3.13294 D35 3.14079 0.00009 0.00000 0.00650 0.00648 -3.13591 D36 0.00261 -0.00003 0.00000 0.00059 0.00057 0.00318 D37 -0.00210 -0.00007 0.00000 -0.00299 -0.00296 -0.00506 D38 -3.13758 -0.00009 0.00000 -0.00651 -0.00653 3.13908 D39 3.13607 0.00005 0.00000 0.00295 0.00297 3.13904 D40 0.00059 0.00003 0.00000 -0.00057 -0.00059 -0.00001 D41 0.01733 -0.00012 0.00000 -0.01038 -0.01041 0.00692 D42 3.13973 -0.00011 0.00000 -0.00885 -0.00894 3.13080 D43 -3.13033 -0.00009 0.00000 -0.00688 -0.00687 -3.13720 D44 -0.00793 -0.00008 0.00000 -0.00535 -0.00539 -0.01332 Item Value Threshold Converged? Maximum Force 0.002626 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.099093 0.001800 NO RMS Displacement 0.029948 0.001200 NO Predicted change in Energy=-1.589158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800756 -0.586784 0.725817 2 7 0 0.289988 0.213237 0.990136 3 6 0 1.275206 0.022399 1.990124 4 6 0 2.604587 0.377003 1.698126 5 6 0 3.564401 0.212730 2.695272 6 6 0 3.236641 -0.303095 3.943470 7 6 0 1.920436 -0.658430 4.211297 8 6 0 0.939493 -0.494032 3.242334 9 1 0 -0.082697 -0.777355 3.440827 10 1 0 1.649515 -1.064046 5.178624 11 1 0 4.004096 -0.427712 4.697681 12 1 0 4.591618 0.486314 2.480566 13 6 0 2.993321 0.922542 0.346941 14 1 0 4.070325 1.081009 0.293051 15 1 0 2.717387 0.238416 -0.461147 16 1 0 2.518698 1.888295 0.135849 17 8 0 -1.126285 -1.535252 1.412987 18 6 0 -1.600934 -0.183035 -0.500189 19 1 0 -1.669640 -1.044018 -1.166246 20 1 0 -2.614703 0.069567 -0.185471 21 1 0 -1.180510 0.661866 -1.048070 22 1 0 0.506900 0.900383 0.286874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378267 0.000000 3 C 2.505832 1.416704 0.000000 4 C 3.670236 2.425992 1.406506 0.000000 5 C 4.855159 3.691784 2.402888 1.393746 0.000000 6 C 5.170526 4.203753 2.787244 2.429731 1.389784 7 C 4.422509 3.714033 2.411112 2.802894 2.399973 8 C 3.061033 2.448363 1.395504 2.432245 2.772892 9 H 2.814819 2.669467 2.141973 3.404562 3.851940 10 H 5.104811 4.585106 3.389248 3.886213 3.385850 11 H 6.235993 5.286899 3.870439 3.406394 2.147821 12 H 5.771341 4.560699 3.384426 2.138330 1.084492 13 C 4.100808 2.867895 2.542091 1.508121 2.518854 14 H 5.166841 3.940800 3.437063 2.149011 2.603946 15 H 3.803573 2.828272 2.852241 2.166654 3.268191 16 H 4.182446 2.915952 2.909669 2.175337 3.232903 17 O 1.215633 2.289508 2.920022 4.202075 5.167420 18 C 1.518681 2.440018 3.809993 4.778351 6.086730 19 H 2.131649 3.173455 4.446576 5.337878 6.624645 20 H 2.133459 3.136865 4.457223 5.557288 6.819128 21 H 2.202275 2.553021 3.958546 4.685051 6.060405 22 H 2.028374 1.006875 2.064513 2.581831 3.952412 6 7 8 9 10 6 C 0.000000 7 C 1.389385 0.000000 8 C 2.409344 1.388584 0.000000 9 H 3.390513 2.149491 1.079141 0.000000 10 H 2.150261 1.083348 2.139689 2.470362 0.000000 11 H 1.083213 2.152078 3.393262 4.289966 2.486017 12 H 2.144579 3.382467 3.857381 4.936414 4.282418 13 C 3.807415 4.310894 3.822066 4.682272 5.394211 14 H 3.992033 4.795865 4.580516 5.532595 5.859215 15 H 4.468054 4.824023 4.172907 4.908937 5.885896 16 H 4.451473 4.842830 4.221329 4.979541 5.907739 17 O 5.191982 4.228696 2.949253 2.403252 4.701822 18 C 6.569829 5.901199 4.533979 4.264959 6.602312 19 H 7.122482 6.477291 5.152246 4.880023 7.160626 20 H 7.171141 6.358383 4.969889 4.503151 6.945657 21 H 6.734823 6.246598 4.923218 4.840119 7.054044 22 H 4.719167 4.452986 3.296403 3.620753 5.393865 11 12 13 14 15 11 H 0.000000 12 H 2.469053 0.000000 13 C 4.666239 2.701334 0.000000 14 H 4.656327 2.326076 1.089933 0.000000 15 H 5.358437 3.496837 1.094154 1.763298 0.000000 16 H 5.327345 3.429322 1.096589 1.756124 1.765781 17 O 6.191662 6.157993 4.914098 5.924849 4.629481 18 C 7.648142 6.905116 4.800740 5.864317 4.339014 19 H 8.182710 7.405708 5.282073 6.292256 4.624695 20 H 8.240204 7.694966 5.697453 6.778024 5.341881 21 H 7.815432 6.767537 4.408500 5.435582 3.964516 22 H 5.783549 4.654961 2.487245 3.568006 2.425693 16 17 18 19 20 16 H 0.000000 17 O 5.161168 0.000000 18 C 4.654709 2.390403 0.000000 19 H 5.275991 2.681228 1.090708 0.000000 20 H 5.455532 2.710332 1.091139 1.759300 0.000000 21 H 4.073074 3.299556 1.091232 1.778554 1.775333 22 H 2.246355 3.141296 2.497243 3.260303 3.264624 21 22 21 H 0.000000 22 H 2.164790 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0636005 0.7688489 0.5774617 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.9118957637 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.00D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.017539 0.015621 0.016299 Rot= 0.999998 0.000417 -0.001011 0.001844 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.728246772 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000786161 0.000814784 0.000984368 2 7 0.001165063 -0.000698317 -0.001486525 3 6 -0.000198561 -0.001331846 -0.000031888 4 6 -0.000218822 0.001266054 0.000481156 5 6 -0.000018900 -0.000012399 -0.000034898 6 6 -0.000029688 -0.000002432 0.000017419 7 6 0.000006445 -0.000003634 0.000046155 8 6 0.000115737 -0.000069237 -0.000099304 9 1 -0.000119993 -0.000007559 -0.000052581 10 1 0.000005559 -0.000006039 0.000000621 11 1 -0.000005617 0.000000428 0.000003039 12 1 -0.000005560 0.000001854 -0.000000004 13 6 0.000027992 0.000056976 0.000009611 14 1 -0.000013732 -0.000023776 -0.000001194 15 1 0.000021618 -0.000015007 -0.000031001 16 1 -0.000008329 -0.000020575 0.000015471 17 8 0.000080947 0.000053496 0.000139265 18 6 0.000014185 -0.000019888 0.000002766 19 1 -0.000001580 0.000009176 0.000003018 20 1 -0.000014889 0.000006067 0.000000279 21 1 -0.000008597 -0.000001745 0.000006139 22 1 -0.000007118 0.000003621 0.000028089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486525 RMS 0.000391012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001492911 RMS 0.000233894 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 17 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.54D-04 DEPred=-1.59D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.1730D+00 3.8834D-01 Trust test= 9.68D-01 RLast= 1.29D-01 DXMaxT set to 6.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00175 0.00493 0.01508 0.01724 Eigenvalues --- 0.01911 0.01955 0.02151 0.02197 0.02241 Eigenvalues --- 0.02269 0.02377 0.02529 0.04424 0.06236 Eigenvalues --- 0.06402 0.06748 0.06877 0.12651 0.13835 Eigenvalues --- 0.14791 0.15556 0.15740 0.15754 0.15912 Eigenvalues --- 0.15926 0.16130 0.16248 0.16562 0.19293 Eigenvalues --- 0.20855 0.21681 0.22208 0.22917 0.23445 Eigenvalues --- 0.24378 0.26691 0.32074 0.32965 0.33530 Eigenvalues --- 0.34187 0.34337 0.34710 0.34755 0.34951 Eigenvalues --- 0.35482 0.35601 0.35625 0.36058 0.36960 Eigenvalues --- 0.39068 0.41686 0.42343 0.46709 0.47247 Eigenvalues --- 0.47355 0.47654 0.49940 0.902931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.54396242D-06 EMin= 1.43250647D-04 Quartic linear search produced a step of -0.01965. Iteration 1 RMS(Cart)= 0.00335276 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60455 -0.00015 0.00004 -0.00030 -0.00026 2.60429 R2 2.29721 0.00002 -0.00001 0.00007 0.00007 2.29728 R3 2.86989 -0.00001 -0.00001 -0.00004 -0.00006 2.86984 R4 2.67718 -0.00006 0.00009 -0.00001 0.00008 2.67727 R5 1.90272 -0.00002 0.00001 -0.00007 -0.00005 1.90266 R6 2.65791 0.00001 -0.00004 -0.00003 -0.00008 2.65783 R7 2.63712 -0.00008 -0.00003 -0.00003 -0.00007 2.63705 R8 2.63380 -0.00001 0.00003 0.00000 0.00003 2.63382 R9 2.84994 0.00001 -0.00001 0.00009 0.00008 2.85001 R10 2.62631 0.00005 -0.00001 0.00007 0.00006 2.62637 R11 2.04939 -0.00000 0.00000 -0.00002 -0.00002 2.04937 R12 2.62556 -0.00002 0.00001 -0.00002 -0.00001 2.62554 R13 2.04698 -0.00000 0.00000 0.00000 0.00001 2.04698 R14 2.62404 0.00000 -0.00001 0.00000 -0.00000 2.62404 R15 2.04723 0.00000 -0.00000 -0.00000 -0.00000 2.04723 R16 2.03928 0.00011 0.00003 0.00016 0.00019 2.03947 R17 2.05968 -0.00002 0.00001 -0.00008 -0.00007 2.05960 R18 2.06765 0.00003 -0.00001 0.00012 0.00011 2.06777 R19 2.07225 -0.00002 -0.00001 -0.00005 -0.00006 2.07220 R20 2.06114 -0.00001 0.00001 0.00004 0.00005 2.06119 R21 2.06195 0.00002 0.00001 -0.00006 -0.00005 2.06191 R22 2.06213 -0.00001 0.00001 -0.00002 -0.00001 2.06212 A1 2.16084 -0.00025 -0.00008 -0.00046 -0.00054 2.16030 A2 2.00146 0.00014 0.00003 0.00038 0.00041 2.00187 A3 2.12078 0.00011 0.00004 0.00009 0.00013 2.12091 A4 2.22374 -0.00041 -0.00029 -0.00143 -0.00172 2.22203 A5 2.01825 0.00038 0.00038 0.00044 0.00082 2.01907 A6 2.02097 0.00017 0.00002 0.00085 0.00088 2.02185 A7 2.06780 0.00024 0.00018 0.00034 0.00053 2.06833 A8 2.11289 -0.00028 -0.00021 -0.00043 -0.00064 2.11225 A9 2.10246 0.00003 0.00001 0.00011 0.00013 2.10258 A10 2.06309 -0.00006 -0.00002 -0.00020 -0.00021 2.06288 A11 2.11862 0.00008 -0.00001 0.00021 0.00020 2.11882 A12 2.10148 -0.00002 0.00003 -0.00001 0.00001 2.10149 A13 2.12221 0.00003 -0.00001 0.00011 0.00010 2.12231 A14 2.07249 -0.00002 0.00001 -0.00009 -0.00008 2.07241 A15 2.08842 -0.00001 -0.00000 -0.00002 -0.00002 2.08840 A16 2.08457 0.00001 0.00003 0.00003 0.00007 2.08463 A17 2.09549 0.00000 -0.00001 0.00003 0.00002 2.09551 A18 2.10312 -0.00001 -0.00002 -0.00007 -0.00009 2.10304 A19 2.09952 -0.00005 -0.00006 -0.00014 -0.00020 2.09932 A20 2.09993 0.00002 0.00001 -0.00001 0.00000 2.09993 A21 2.08373 0.00003 0.00005 0.00015 0.00020 2.08393 A22 2.09442 0.00005 0.00004 0.00007 0.00011 2.09453 A23 2.08298 -0.00010 -0.00004 -0.00047 -0.00050 2.08247 A24 2.10565 0.00006 -0.00000 0.00040 0.00040 2.10605 A25 1.93007 -0.00001 0.00001 -0.00013 -0.00012 1.92995 A26 1.95036 0.00003 -0.00003 0.00020 0.00016 1.95052 A27 1.96003 -0.00002 -0.00001 0.00000 -0.00001 1.96002 A28 1.87925 -0.00002 0.00004 -0.00030 -0.00026 1.87899 A29 1.86515 0.00002 0.00003 0.00010 0.00013 1.86528 A30 1.87479 0.00000 -0.00002 0.00011 0.00009 1.87488 A31 1.89263 0.00001 0.00001 0.00005 0.00006 1.89269 A32 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A33 1.99124 0.00000 -0.00002 -0.00003 -0.00005 1.99119 A34 1.87586 -0.00000 0.00000 0.00004 0.00004 1.87590 A35 1.90589 -0.00000 0.00001 -0.00023 -0.00022 1.90567 A36 1.90025 -0.00001 0.00000 0.00017 0.00017 1.90042 D1 0.11128 -0.00037 -0.00035 0.00181 0.00146 0.11274 D2 3.02750 0.00044 0.00032 0.00118 0.00150 3.02900 D3 -3.04530 -0.00040 -0.00044 0.00196 0.00152 -3.04378 D4 -0.12908 0.00041 0.00024 0.00133 0.00156 -0.12752 D5 2.17978 0.00002 0.00002 -0.00847 -0.00845 2.17133 D6 -2.07044 0.00002 0.00002 -0.00838 -0.00836 -2.07880 D7 0.05179 0.00001 0.00001 -0.00819 -0.00818 0.04361 D8 -0.97643 -0.00002 -0.00007 -0.00833 -0.00840 -0.98482 D9 1.05654 -0.00002 -0.00006 -0.00825 -0.00831 1.04824 D10 -3.10441 -0.00002 -0.00008 -0.00805 -0.00813 -3.11254 D11 2.51327 0.00149 0.00000 0.00000 0.00000 2.51327 D12 -0.63806 0.00105 -0.00084 0.00314 0.00229 -0.63577 D13 -0.40264 0.00066 -0.00071 0.00067 -0.00004 -0.40268 D14 2.72921 0.00021 -0.00155 0.00381 0.00225 2.73146 D15 3.11889 -0.00024 -0.00048 0.00185 0.00138 3.12027 D16 -0.02167 -0.00026 -0.00051 0.00187 0.00136 -0.02031 D17 -0.01302 0.00020 0.00036 -0.00126 -0.00090 -0.01392 D18 3.12960 0.00018 0.00033 -0.00124 -0.00091 3.12869 D19 -3.12936 0.00025 0.00043 -0.00152 -0.00108 -3.13044 D20 0.02971 0.00027 0.00046 -0.00207 -0.00160 0.02811 D21 0.00230 -0.00020 -0.00042 0.00168 0.00126 0.00356 D22 -3.12182 -0.00018 -0.00039 0.00113 0.00074 -3.12108 D23 0.01504 -0.00008 -0.00010 0.00019 0.00009 0.01513 D24 -3.13829 -0.00005 -0.00008 0.00037 0.00029 -3.13800 D25 -3.12757 -0.00006 -0.00007 0.00017 0.00010 -3.12747 D26 0.00228 -0.00003 -0.00005 0.00035 0.00030 0.00259 D27 -3.08231 0.00001 0.00026 -0.00104 -0.00078 -3.08309 D28 -0.98911 -0.00000 0.00029 -0.00137 -0.00108 -0.99020 D29 1.11913 0.00001 0.00023 -0.00109 -0.00086 1.11827 D30 0.06033 -0.00000 0.00023 -0.00102 -0.00079 0.05954 D31 2.15353 -0.00002 0.00026 -0.00135 -0.00110 2.15244 D32 -2.02141 -0.00001 0.00020 -0.00107 -0.00087 -2.02229 D33 -0.00616 -0.00004 -0.00011 0.00047 0.00036 -0.00580 D34 3.13294 0.00002 0.00001 0.00014 0.00014 3.13308 D35 -3.13591 -0.00007 -0.00013 0.00028 0.00016 -3.13576 D36 0.00318 -0.00002 -0.00001 -0.00005 -0.00006 0.00312 D37 -0.00506 0.00004 0.00006 -0.00006 -0.00000 -0.00506 D38 3.13908 0.00007 0.00013 -0.00053 -0.00041 3.13868 D39 3.13904 -0.00002 -0.00006 0.00027 0.00021 3.13925 D40 -0.00001 0.00001 0.00001 -0.00020 -0.00019 -0.00019 D41 0.00692 0.00008 0.00020 -0.00101 -0.00080 0.00612 D42 3.13080 0.00006 0.00018 -0.00046 -0.00028 3.13052 D43 -3.13720 0.00006 0.00014 -0.00054 -0.00040 -3.13760 D44 -0.01332 0.00003 0.00011 0.00001 0.00012 -0.01320 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.017339 0.001800 NO RMS Displacement 0.003353 0.001200 NO Predicted change in Energy=-1.342563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800815 -0.584665 0.727880 2 7 0 0.290027 0.215864 0.989530 3 6 0 1.275253 0.024907 1.989549 4 6 0 2.605106 0.377699 1.697703 5 6 0 3.564507 0.211398 2.694929 6 6 0 3.235890 -0.304711 3.942819 7 6 0 1.919261 -0.658737 4.210262 8 6 0 0.938842 -0.492677 3.241055 9 1 0 -0.083902 -0.775056 3.438581 10 1 0 1.647813 -1.064889 5.177214 11 1 0 4.003065 -0.430766 4.697082 12 1 0 4.592097 0.483799 2.480562 13 6 0 2.994901 0.923385 0.346837 14 1 0 4.072035 1.080929 0.293597 15 1 0 2.719082 0.239699 -0.461744 16 1 0 2.521120 1.889540 0.135841 17 8 0 -1.125846 -1.530942 1.418361 18 6 0 -1.601549 -0.184946 -0.499048 19 1 0 -1.663192 -1.045560 -1.166316 20 1 0 -2.617540 0.060391 -0.185839 21 1 0 -1.185779 0.663313 -1.045276 22 1 0 0.506712 0.902023 0.285276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378130 0.000000 3 C 2.504685 1.416748 0.000000 4 C 3.669741 2.426374 1.406465 0.000000 5 C 4.853765 3.691968 2.402711 1.393760 0.000000 6 C 5.168094 4.203692 2.787115 2.429840 1.389815 7 C 4.419422 3.713818 2.411158 2.803130 2.400042 8 C 3.057927 2.447929 1.395469 2.432268 2.772740 9 H 2.810359 2.668257 2.141714 3.404448 3.851882 10 H 5.101272 4.584824 3.389346 3.886447 3.385906 11 H 6.233419 5.286844 3.870314 3.406491 2.147865 12 H 5.770357 4.561006 3.384247 2.138285 1.084480 13 C 4.102057 2.868795 2.542234 1.508162 2.518912 14 H 5.167927 3.941605 3.437066 2.148936 2.603856 15 H 3.805845 2.829677 2.853001 2.166851 3.268047 16 H 4.184191 2.916806 2.909514 2.175345 3.233226 17 O 1.215668 2.289088 2.917568 4.200113 5.163796 18 C 1.518651 2.440199 3.809612 4.778936 6.086601 19 H 2.131689 3.170793 4.442955 5.333539 6.619516 20 H 2.133417 3.140002 4.459531 5.560975 6.821974 21 H 2.202210 2.553165 3.959092 4.687890 6.062885 22 H 2.028735 1.006847 2.065075 2.583239 3.953922 6 7 8 9 10 6 C 0.000000 7 C 1.389378 0.000000 8 C 2.409197 1.388582 0.000000 9 H 3.390649 2.149810 1.079241 0.000000 10 H 2.150253 1.083346 2.139808 2.470968 0.000000 11 H 1.083217 2.152023 3.393126 4.290182 2.485930 12 H 2.144584 3.382499 3.857217 4.936344 4.282426 13 C 3.807543 4.311168 3.822186 4.682160 5.394481 14 H 3.991987 4.795950 4.580463 5.532398 5.859275 15 H 4.468070 4.824370 4.173290 4.909072 5.886206 16 H 4.451822 4.843228 4.221482 4.979388 5.908194 17 O 5.186644 4.222337 2.943322 2.395475 4.694611 18 C 6.568512 5.898999 4.531739 4.261034 6.599440 19 H 7.117101 6.472341 5.147930 4.875696 7.155662 20 H 7.172291 6.358099 4.969642 4.500413 6.944194 21 H 6.735675 6.245781 4.921683 4.836116 7.052327 22 H 4.720407 4.453850 3.296749 3.620049 5.394619 11 12 13 14 15 11 H 0.000000 12 H 2.469078 0.000000 13 C 4.666343 2.701307 0.000000 14 H 4.656250 2.325908 1.089895 0.000000 15 H 5.358322 3.496418 1.094215 1.763148 0.000000 16 H 5.327748 3.429690 1.096559 1.756153 1.765863 17 O 6.185962 6.154863 4.914514 5.924942 4.631786 18 C 7.646691 6.905545 4.803256 5.866880 4.341609 19 H 8.177033 7.400494 5.278656 6.288572 4.620892 20 H 8.241151 7.698561 5.703332 6.783935 5.346757 21 H 7.816379 6.771087 4.414035 5.441653 3.970881 22 H 5.784880 4.656669 2.489042 3.569819 2.427199 16 17 18 19 20 16 H 0.000000 17 O 5.161871 0.000000 18 C 4.658645 2.390493 0.000000 19 H 5.274362 2.684193 1.090735 0.000000 20 H 5.463982 2.707572 1.091113 1.759330 0.000000 21 H 4.079188 3.299675 1.091225 1.778432 1.775412 22 H 2.248413 3.141408 2.498285 3.257097 3.269747 21 22 21 H 0.000000 22 H 2.166074 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0628988 0.7694819 0.5776904 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.9748622028 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000623 0.001447 0.001047 Rot= 1.000000 0.000140 -0.000108 0.000234 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.728247927 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000887420 0.000850298 0.000979608 2 7 0.001232858 -0.000733900 -0.001384062 3 6 -0.000161719 -0.001437691 -0.000121510 4 6 -0.000223041 0.001304793 0.000493539 5 6 -0.000017660 0.000016962 -0.000021988 6 6 -0.000012727 -0.000010114 0.000012271 7 6 0.000029073 -0.000002680 -0.000003014 8 6 0.000008968 0.000018914 0.000027371 9 1 0.000010171 0.000008905 -0.000007998 10 1 -0.000006067 -0.000002275 -0.000003126 11 1 0.000002652 0.000005108 -0.000004447 12 1 0.000006336 -0.000002913 0.000000641 13 6 0.000002364 0.000020125 0.000010111 14 1 0.000011137 -0.000005299 -0.000000126 15 1 0.000003647 0.000000724 0.000002579 16 1 -0.000010831 -0.000016371 0.000008528 17 8 -0.000014972 -0.000008928 -0.000005883 18 6 0.000016873 -0.000000314 0.000013611 19 1 -0.000007424 -0.000003407 -0.000003811 20 1 -0.000003302 -0.000004678 -0.000002898 21 1 0.000002545 -0.000000014 0.000005337 22 1 0.000018541 0.000002755 0.000005265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437691 RMS 0.000399895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001484016 RMS 0.000219010 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 17 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.16D-06 DEPred=-1.34D-06 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 1.1730D+00 6.4182D-02 Trust test= 8.60D-01 RLast= 2.14D-02 DXMaxT set to 6.97D-01 ITU= 1 1 0 Eigenvalues --- 0.00014 0.00172 0.00492 0.01519 0.01723 Eigenvalues --- 0.01914 0.01999 0.02174 0.02206 0.02243 Eigenvalues --- 0.02284 0.02378 0.02527 0.04412 0.06237 Eigenvalues --- 0.06403 0.06746 0.06882 0.12620 0.13832 Eigenvalues --- 0.14749 0.15551 0.15731 0.15742 0.15891 Eigenvalues --- 0.15913 0.16129 0.16253 0.16539 0.19537 Eigenvalues --- 0.20879 0.21764 0.22353 0.23261 0.23470 Eigenvalues --- 0.24540 0.27064 0.32071 0.33092 0.33710 Eigenvalues --- 0.34183 0.34341 0.34712 0.34760 0.34938 Eigenvalues --- 0.35483 0.35609 0.35628 0.36039 0.37193 Eigenvalues --- 0.39093 0.41763 0.42408 0.46891 0.47305 Eigenvalues --- 0.47467 0.47638 0.51330 0.903431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.19443298D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99040 0.00960 Iteration 1 RMS(Cart)= 0.00062156 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60429 0.00004 0.00000 0.00009 0.00009 2.60438 R2 2.29728 0.00001 -0.00000 -0.00001 -0.00001 2.29727 R3 2.86984 -0.00002 0.00000 -0.00005 -0.00005 2.86979 R4 2.67727 0.00004 -0.00000 0.00001 0.00001 2.67728 R5 1.90266 0.00000 0.00000 0.00001 0.00001 1.90267 R6 2.65783 0.00002 0.00000 0.00004 0.00004 2.65787 R7 2.63705 0.00001 0.00000 0.00001 0.00001 2.63706 R8 2.63382 -0.00002 -0.00000 -0.00004 -0.00004 2.63379 R9 2.85001 -0.00002 -0.00000 -0.00004 -0.00005 2.84997 R10 2.62637 -0.00000 -0.00000 -0.00000 -0.00000 2.62637 R11 2.04937 0.00001 0.00000 0.00002 0.00002 2.04939 R12 2.62554 -0.00002 0.00000 -0.00002 -0.00002 2.62552 R13 2.04698 -0.00000 -0.00000 -0.00001 -0.00001 2.04698 R14 2.62404 0.00001 0.00000 0.00001 0.00001 2.62405 R15 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R16 2.03947 -0.00001 -0.00000 -0.00002 -0.00002 2.03945 R17 2.05960 0.00001 0.00000 0.00002 0.00003 2.05963 R18 2.06777 -0.00000 -0.00000 0.00001 0.00001 2.06778 R19 2.07220 -0.00001 0.00000 -0.00005 -0.00005 2.07215 R20 2.06119 0.00000 -0.00000 0.00002 0.00002 2.06121 R21 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06190 R22 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A1 2.16030 0.00003 0.00001 0.00001 0.00002 2.16032 A2 2.00187 -0.00002 -0.00000 -0.00004 -0.00005 2.00182 A3 2.12091 -0.00001 -0.00000 0.00003 0.00003 2.12094 A4 2.22203 0.00013 0.00002 0.00020 0.00022 2.22224 A5 2.01907 0.00012 -0.00001 -0.00007 -0.00008 2.01899 A6 2.02185 -0.00010 -0.00001 -0.00028 -0.00029 2.02156 A7 2.06833 -0.00002 -0.00001 -0.00001 -0.00002 2.06831 A8 2.11225 0.00005 0.00001 0.00010 0.00011 2.11236 A9 2.10258 -0.00003 -0.00000 -0.00009 -0.00009 2.10249 A10 2.06288 0.00002 0.00000 0.00005 0.00005 2.06293 A11 2.11882 0.00000 -0.00000 0.00003 0.00003 2.11885 A12 2.10149 -0.00002 -0.00000 -0.00008 -0.00008 2.10141 A13 2.12231 0.00000 -0.00000 0.00002 0.00002 2.12233 A14 2.07241 0.00000 0.00000 -0.00000 0.00000 2.07241 A15 2.08840 -0.00000 0.00000 -0.00002 -0.00002 2.08839 A16 2.08463 -0.00001 -0.00000 -0.00003 -0.00003 2.08460 A17 2.09551 -0.00000 -0.00000 -0.00002 -0.00002 2.09549 A18 2.10304 0.00001 0.00000 0.00005 0.00005 2.10309 A19 2.09932 0.00000 0.00000 0.00001 0.00001 2.09933 A20 2.09993 0.00001 -0.00000 0.00004 0.00004 2.09997 A21 2.08393 -0.00001 -0.00000 -0.00005 -0.00005 2.08389 A22 2.09453 0.00001 -0.00000 0.00005 0.00005 2.09458 A23 2.08247 -0.00001 0.00000 -0.00010 -0.00009 2.08238 A24 2.10605 0.00000 -0.00000 0.00004 0.00004 2.10609 A25 1.92995 0.00000 0.00000 0.00003 0.00003 1.92999 A26 1.95052 -0.00000 -0.00000 -0.00003 -0.00003 1.95049 A27 1.96002 -0.00002 0.00000 -0.00007 -0.00007 1.95995 A28 1.87899 -0.00000 0.00000 -0.00002 -0.00002 1.87898 A29 1.86528 0.00001 -0.00000 0.00013 0.00013 1.86541 A30 1.87488 0.00000 -0.00000 -0.00004 -0.00004 1.87484 A31 1.89269 0.00001 -0.00000 0.00003 0.00003 1.89273 A32 1.89466 0.00000 -0.00000 0.00001 0.00001 1.89467 A33 1.99119 -0.00001 0.00000 -0.00003 -0.00003 1.99116 A34 1.87590 -0.00001 -0.00000 -0.00005 -0.00005 1.87585 A35 1.90567 0.00000 0.00000 0.00001 0.00001 1.90568 A36 1.90042 0.00000 -0.00000 0.00002 0.00002 1.90044 D1 0.11274 -0.00040 -0.00001 0.00040 0.00038 0.11312 D2 3.02900 0.00040 -0.00001 -0.00046 -0.00047 3.02853 D3 -3.04378 -0.00040 -0.00001 0.00028 0.00027 -3.04352 D4 -0.12752 0.00040 -0.00002 -0.00058 -0.00059 -0.12811 D5 2.17133 0.00000 0.00008 0.00017 0.00025 2.17158 D6 -2.07880 -0.00000 0.00008 0.00013 0.00021 -2.07858 D7 0.04361 -0.00000 0.00008 0.00016 0.00023 0.04384 D8 -0.98482 0.00000 0.00008 0.00006 0.00014 -0.98469 D9 1.04824 -0.00000 0.00008 0.00002 0.00010 1.04834 D10 -3.11254 -0.00000 0.00008 0.00004 0.00012 -3.11242 D11 2.51327 0.00148 -0.00000 0.00000 0.00000 2.51327 D12 -0.63577 0.00097 -0.00002 -0.00040 -0.00042 -0.63619 D13 -0.40268 0.00066 0.00000 0.00084 0.00084 -0.40185 D14 2.73146 0.00015 -0.00002 0.00044 0.00042 2.73188 D15 3.12027 -0.00027 -0.00001 -0.00020 -0.00022 3.12005 D16 -0.02031 -0.00029 -0.00001 -0.00019 -0.00020 -0.02051 D17 -0.01392 0.00023 0.00001 0.00019 0.00020 -0.01372 D18 3.12869 0.00022 0.00001 0.00021 0.00021 3.12891 D19 -3.13044 0.00028 0.00001 0.00006 0.00007 -3.13037 D20 0.02811 0.00031 0.00002 0.00013 0.00015 0.02826 D21 0.00356 -0.00024 -0.00001 -0.00035 -0.00036 0.00320 D22 -3.12108 -0.00021 -0.00001 -0.00027 -0.00028 -3.12136 D23 0.01513 -0.00009 -0.00000 0.00005 0.00005 0.01518 D24 -3.13800 -0.00006 -0.00000 -0.00008 -0.00008 -3.13808 D25 -3.12747 -0.00007 -0.00000 0.00004 0.00004 -3.12743 D26 0.00259 -0.00004 -0.00000 -0.00009 -0.00010 0.00249 D27 -3.08309 0.00001 0.00001 -0.00147 -0.00147 -3.08456 D28 -0.99020 0.00001 0.00001 -0.00150 -0.00149 -0.99168 D29 1.11827 0.00000 0.00001 -0.00162 -0.00161 1.11666 D30 0.05954 -0.00001 0.00001 -0.00146 -0.00145 0.05809 D31 2.15244 -0.00001 0.00001 -0.00148 -0.00147 2.15096 D32 -2.02229 -0.00002 0.00001 -0.00160 -0.00160 -2.02388 D33 -0.00580 -0.00005 -0.00000 -0.00014 -0.00014 -0.00594 D34 3.13308 0.00001 -0.00000 -0.00003 -0.00003 3.13305 D35 -3.13576 -0.00008 -0.00000 -0.00000 -0.00001 -3.13576 D36 0.00312 -0.00001 0.00000 0.00010 0.00010 0.00323 D37 -0.00506 0.00005 0.00000 -0.00002 -0.00002 -0.00508 D38 3.13868 0.00008 0.00000 0.00012 0.00013 3.13880 D39 3.13925 -0.00002 -0.00000 -0.00013 -0.00013 3.13913 D40 -0.00019 0.00002 0.00000 0.00001 0.00002 -0.00018 D41 0.00612 0.00010 0.00001 0.00026 0.00026 0.00638 D42 3.13052 0.00007 0.00000 0.00018 0.00018 3.13070 D43 -3.13760 0.00007 0.00000 0.00012 0.00012 -3.13748 D44 -0.01320 0.00003 -0.00000 0.00004 0.00004 -0.01316 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002969 0.001800 NO RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-5.913715D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801077 -0.584664 0.727802 2 7 0 0.289860 0.215723 0.989745 3 6 0 1.275181 0.024639 1.989657 4 6 0 2.605002 0.377574 1.697741 5 6 0 3.564498 0.211429 2.694874 6 6 0 3.236089 -0.304732 3.942794 7 6 0 1.919514 -0.658803 4.210381 8 6 0 0.938959 -0.492719 3.241311 9 1 0 -0.083785 -0.774966 3.438975 10 1 0 1.648131 -1.064893 5.177378 11 1 0 4.003374 -0.430679 4.696958 12 1 0 4.592057 0.483879 2.480379 13 6 0 2.994719 0.923281 0.346888 14 1 0 4.071667 1.082335 0.294109 15 1 0 2.720283 0.238859 -0.461549 16 1 0 2.519549 1.888592 0.135287 17 8 0 -1.126453 -1.530888 1.418181 18 6 0 -1.601461 -0.184677 -0.499237 19 1 0 -1.663334 -1.045267 -1.166531 20 1 0 -2.617424 0.061000 -0.186209 21 1 0 -1.185288 0.663434 -1.045383 22 1 0 0.507030 0.901541 0.285301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378179 0.000000 3 C 2.504870 1.416755 0.000000 4 C 3.669886 2.426384 1.406486 0.000000 5 C 4.854006 3.691983 2.402747 1.393739 0.000000 6 C 5.168486 4.203765 2.787183 2.429830 1.389813 7 C 4.419895 3.713902 2.411198 2.803094 2.400008 8 C 3.058416 2.448014 1.395472 2.432225 2.772701 9 H 2.810904 2.668296 2.141653 3.404382 3.851834 10 H 5.101761 4.584883 3.389357 3.886411 3.385896 11 H 6.233832 5.286913 3.870378 3.406467 2.147849 12 H 5.770547 4.561009 3.384284 2.138273 1.084489 13 C 4.102079 2.868826 2.542255 1.508138 2.518813 14 H 5.168230 3.941699 3.437141 2.148948 2.603722 15 H 3.806931 2.830856 2.853528 2.166810 3.267484 16 H 4.182658 2.915494 2.908859 2.175256 3.233617 17 O 1.215661 2.289137 2.917892 4.200493 5.164362 18 C 1.518628 2.440181 3.809656 4.778826 6.086574 19 H 2.131699 3.170897 4.443095 5.333594 6.619664 20 H 2.133404 3.139921 4.459606 5.560865 6.821981 21 H 2.202169 2.553086 3.958968 4.687509 6.062531 22 H 2.028732 1.006852 2.064908 2.582831 3.953531 6 7 8 9 10 6 C 0.000000 7 C 1.389366 0.000000 8 C 2.409195 1.388585 0.000000 9 H 3.390651 2.149829 1.079231 0.000000 10 H 2.150268 1.083347 2.139781 2.470958 0.000000 11 H 1.083214 2.152038 3.393139 4.290212 2.486001 12 H 2.144578 3.382472 3.857186 4.936304 4.282429 13 C 3.807469 4.311107 3.822158 4.682118 5.394421 14 H 3.991874 4.795885 4.580464 5.532407 5.859218 15 H 4.467638 4.824309 4.173667 4.909656 5.886151 16 H 4.452102 4.843104 4.220935 4.978578 5.908056 17 O 5.187379 4.223130 2.944066 2.396286 4.695426 18 C 6.568710 5.899370 4.532144 4.261608 6.599893 19 H 7.117439 6.472815 5.148428 4.876343 7.156212 20 H 7.172589 6.358611 4.970147 4.501125 6.944830 21 H 6.735564 6.245891 4.921876 4.836504 7.052526 22 H 4.720182 4.453767 3.296744 3.620138 5.394571 11 12 13 14 15 11 H 0.000000 12 H 2.469045 0.000000 13 C 4.666230 2.701176 0.000000 14 H 4.656067 2.325669 1.089909 0.000000 15 H 5.357686 3.495499 1.094220 1.763153 0.000000 16 H 5.328189 3.430447 1.096534 1.756230 1.765822 17 O 6.186757 6.155397 4.914740 5.925616 4.632793 18 C 7.646904 6.905415 4.802954 5.866779 4.342612 19 H 8.177396 7.400551 5.278548 6.288910 4.621913 20 H 8.241482 7.698451 5.702970 6.783639 5.347763 21 H 7.816250 6.770595 4.413433 5.441074 3.971726 22 H 5.784631 4.656207 2.488546 3.569230 2.428049 16 17 18 19 20 16 H 0.000000 17 O 5.160619 0.000000 18 C 4.656586 2.390483 0.000000 19 H 5.272454 2.684177 1.090745 0.000000 20 H 5.461863 2.707613 1.091111 1.759302 0.000000 21 H 4.076863 3.299645 1.091223 1.778444 1.775421 22 H 2.246555 3.141399 2.498220 3.257047 3.269716 21 22 21 H 0.000000 22 H 2.165953 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0629795 0.7693966 0.5776433 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.9651926956 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000157 0.000050 0.000060 Rot= 1.000000 -0.000006 -0.000007 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.728247984 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000862937 0.000859043 0.001008063 2 7 0.001250291 -0.000740485 -0.001400923 3 6 -0.000156415 -0.001414904 -0.000097544 4 6 -0.000227550 0.001297980 0.000488640 5 6 -0.000004723 0.000002116 -0.000015685 6 6 -0.000011377 -0.000005975 0.000011197 7 6 0.000013735 0.000003201 0.000004993 8 6 0.000000222 0.000001858 -0.000005782 9 1 -0.000000547 -0.000000875 -0.000001256 10 1 -0.000002092 -0.000002180 -0.000001992 11 1 0.000001389 0.000001443 -0.000001220 12 1 -0.000000366 0.000001055 0.000002405 13 6 -0.000001153 0.000003936 -0.000001141 14 1 -0.000001915 -0.000000404 0.000000630 15 1 0.000001000 0.000001270 -0.000000739 16 1 0.000000537 0.000002938 0.000000486 17 8 -0.000004910 -0.000006031 0.000004477 18 6 0.000012473 -0.000006746 -0.000001057 19 1 -0.000003238 0.000000302 0.000000189 20 1 -0.000003774 -0.000000531 -0.000000416 21 1 -0.000001074 0.000000417 0.000003804 22 1 0.000002424 0.000002572 0.000002870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414904 RMS 0.000400481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483999 RMS 0.000218530 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 17 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.68D-08 DEPred=-5.91D-08 R= 9.60D-01 Trust test= 9.60D-01 RLast= 4.09D-03 DXMaxT set to 6.97D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00014 0.00200 0.00488 0.01535 0.01721 Eigenvalues --- 0.01908 0.01994 0.02172 0.02197 0.02243 Eigenvalues --- 0.02322 0.02383 0.02526 0.04403 0.06234 Eigenvalues --- 0.06409 0.06745 0.06900 0.12631 0.13355 Eigenvalues --- 0.14681 0.15473 0.15737 0.15751 0.15815 Eigenvalues --- 0.15921 0.16114 0.16226 0.16534 0.19485 Eigenvalues --- 0.20991 0.21749 0.22429 0.23195 0.23585 Eigenvalues --- 0.24138 0.26877 0.32107 0.33028 0.33557 Eigenvalues --- 0.34190 0.34349 0.34712 0.34757 0.34965 Eigenvalues --- 0.35488 0.35610 0.35627 0.36062 0.37253 Eigenvalues --- 0.39457 0.41505 0.42437 0.46791 0.47183 Eigenvalues --- 0.47342 0.47643 0.49516 0.901581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.78487615D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.74736 0.28122 -0.02858 Iteration 1 RMS(Cart)= 0.00018987 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60438 -0.00000 -0.00003 0.00002 -0.00001 2.60437 R2 2.29727 0.00001 0.00001 0.00001 0.00001 2.29728 R3 2.86979 -0.00001 0.00001 -0.00003 -0.00002 2.86977 R4 2.67728 0.00001 -0.00000 0.00004 0.00004 2.67732 R5 1.90267 0.00000 -0.00000 0.00001 0.00000 1.90268 R6 2.65787 0.00001 -0.00001 0.00004 0.00002 2.65790 R7 2.63706 -0.00000 -0.00000 -0.00001 -0.00002 2.63704 R8 2.63379 -0.00001 0.00001 -0.00004 -0.00003 2.63376 R9 2.84997 0.00000 0.00001 -0.00000 0.00001 2.84998 R10 2.62637 0.00001 0.00000 0.00002 0.00003 2.62639 R11 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R12 2.62552 -0.00001 0.00001 -0.00003 -0.00003 2.62549 R13 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R14 2.62405 0.00001 -0.00000 0.00002 0.00002 2.62406 R15 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R16 2.03945 0.00000 0.00001 -0.00001 0.00000 2.03945 R17 2.05963 -0.00000 -0.00001 0.00000 -0.00000 2.05963 R18 2.06778 0.00000 0.00000 -0.00000 -0.00000 2.06777 R19 2.07215 0.00000 0.00001 -0.00000 0.00001 2.07215 R20 2.06121 -0.00000 -0.00000 0.00000 0.00000 2.06121 R21 2.06190 0.00000 -0.00000 0.00001 0.00001 2.06191 R22 2.06211 -0.00000 0.00000 -0.00001 -0.00000 2.06211 A1 2.16032 0.00000 -0.00002 0.00002 0.00000 2.16033 A2 2.00182 -0.00000 0.00002 -0.00002 0.00000 2.00183 A3 2.12094 -0.00000 -0.00000 -0.00000 -0.00001 2.12093 A4 2.22224 0.00005 -0.00010 0.00013 0.00002 2.22227 A5 2.01899 0.00014 0.00004 -0.00002 0.00003 2.01902 A6 2.02156 -0.00005 0.00010 -0.00014 -0.00005 2.02152 A7 2.06831 -0.00000 0.00002 -0.00004 -0.00002 2.06829 A8 2.11236 0.00000 -0.00005 0.00006 0.00002 2.11237 A9 2.10249 -0.00000 0.00003 -0.00003 0.00000 2.10249 A10 2.06293 0.00000 -0.00002 0.00001 -0.00001 2.06292 A11 2.11885 0.00000 -0.00000 0.00001 0.00001 2.11885 A12 2.10141 -0.00000 0.00002 -0.00002 0.00000 2.10141 A13 2.12233 0.00000 -0.00000 0.00001 0.00001 2.12234 A14 2.07241 -0.00000 -0.00000 0.00001 0.00001 2.07242 A15 2.08839 -0.00000 0.00000 -0.00002 -0.00002 2.08836 A16 2.08460 -0.00000 0.00001 -0.00001 -0.00000 2.08460 A17 2.09549 -0.00000 0.00001 -0.00003 -0.00002 2.09547 A18 2.10309 0.00000 -0.00001 0.00004 0.00002 2.10311 A19 2.09933 -0.00000 -0.00001 0.00000 -0.00001 2.09932 A20 2.09997 0.00000 -0.00001 0.00004 0.00003 2.10000 A21 2.08389 -0.00000 0.00002 -0.00004 -0.00002 2.08386 A22 2.09458 0.00000 -0.00001 0.00002 0.00001 2.09459 A23 2.08238 -0.00000 0.00001 -0.00002 -0.00001 2.08237 A24 2.10609 -0.00000 0.00000 0.00000 0.00001 2.10610 A25 1.92999 -0.00000 -0.00001 -0.00000 -0.00001 1.92997 A26 1.95049 0.00000 0.00001 0.00001 0.00002 1.95051 A27 1.95995 0.00000 0.00002 -0.00002 -0.00001 1.95995 A28 1.87898 -0.00000 -0.00000 -0.00001 -0.00001 1.87896 A29 1.86541 -0.00000 -0.00003 0.00003 -0.00000 1.86541 A30 1.87484 -0.00000 0.00001 0.00000 0.00001 1.87485 A31 1.89273 0.00000 -0.00001 0.00003 0.00003 1.89275 A32 1.89467 0.00000 -0.00000 -0.00000 -0.00000 1.89467 A33 1.99116 -0.00000 0.00000 -0.00002 -0.00002 1.99114 A34 1.87585 -0.00000 0.00001 -0.00003 -0.00002 1.87583 A35 1.90568 0.00000 -0.00001 0.00003 0.00002 1.90570 A36 1.90044 -0.00000 -0.00000 -0.00000 -0.00001 1.90043 D1 0.11312 -0.00040 -0.00006 0.00017 0.00012 0.11324 D2 3.02853 0.00040 0.00016 -0.00002 0.00014 3.02867 D3 -3.04352 -0.00040 -0.00002 0.00015 0.00013 -3.04339 D4 -0.12811 0.00040 0.00019 -0.00005 0.00015 -0.12797 D5 2.17158 0.00000 -0.00031 -0.00002 -0.00032 2.17126 D6 -2.07858 0.00000 -0.00029 -0.00004 -0.00033 -2.07892 D7 0.04384 -0.00000 -0.00029 -0.00006 -0.00036 0.04349 D8 -0.98469 0.00000 -0.00027 -0.00004 -0.00032 -0.98500 D9 1.04834 -0.00000 -0.00026 -0.00006 -0.00033 1.04801 D10 -3.11242 -0.00000 -0.00026 -0.00009 -0.00035 -3.11277 D11 2.51327 0.00148 -0.00000 0.00000 0.00000 2.51327 D12 -0.63619 0.00098 0.00017 -0.00017 0.00000 -0.63619 D13 -0.40185 0.00066 -0.00021 0.00019 -0.00003 -0.40187 D14 2.73188 0.00016 -0.00004 0.00001 -0.00003 2.73185 D15 3.12005 -0.00027 0.00009 -0.00007 0.00002 3.12007 D16 -0.02051 -0.00029 0.00009 -0.00003 0.00006 -0.02045 D17 -0.01372 0.00023 -0.00008 0.00010 0.00002 -0.01370 D18 3.12891 0.00021 -0.00008 0.00014 0.00006 3.12896 D19 -3.13037 0.00027 -0.00005 0.00005 0.00001 -3.13037 D20 0.02826 0.00030 -0.00008 0.00009 0.00000 0.02826 D21 0.00320 -0.00024 0.00013 -0.00012 0.00001 0.00320 D22 -3.12136 -0.00021 0.00009 -0.00009 0.00000 -3.12135 D23 0.01518 -0.00009 -0.00001 -0.00003 -0.00004 0.01515 D24 -3.13808 -0.00006 0.00003 -0.00003 -0.00001 -3.13809 D25 -3.12743 -0.00007 -0.00001 -0.00006 -0.00007 -3.12750 D26 0.00249 -0.00004 0.00003 -0.00007 -0.00004 0.00245 D27 -3.08456 0.00001 0.00035 0.00006 0.00041 -3.08415 D28 -0.99168 0.00001 0.00034 0.00005 0.00040 -0.99129 D29 1.11666 0.00001 0.00038 0.00004 0.00042 1.11708 D30 0.05809 -0.00001 0.00034 0.00010 0.00044 0.05853 D31 2.15096 -0.00001 0.00034 0.00009 0.00043 2.15140 D32 -2.02388 -0.00001 0.00038 0.00008 0.00046 -2.02342 D33 -0.00594 -0.00005 0.00005 -0.00002 0.00002 -0.00592 D34 3.13305 0.00001 0.00001 0.00001 0.00002 3.13306 D35 -3.13576 -0.00008 0.00001 -0.00002 -0.00001 -3.13577 D36 0.00323 -0.00002 -0.00003 0.00001 -0.00001 0.00322 D37 -0.00508 0.00005 0.00000 0.00000 0.00001 -0.00507 D38 3.13880 0.00008 -0.00004 0.00001 -0.00003 3.13877 D39 3.13913 -0.00002 0.00004 -0.00003 0.00001 3.13914 D40 -0.00018 0.00001 -0.00001 -0.00002 -0.00003 -0.00021 D41 0.00638 0.00010 -0.00009 0.00007 -0.00002 0.00636 D42 3.13070 0.00006 -0.00005 0.00003 -0.00002 3.13068 D43 -3.13748 0.00006 -0.00004 0.00006 0.00002 -3.13746 D44 -0.01316 0.00003 -0.00001 0.00003 0.00002 -0.01314 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000827 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-4.046392D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3782 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2157 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5186 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4168 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0069 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4065 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3955 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3937 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5081 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3898 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3894 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0832 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3886 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0792 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0899 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0942 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0907 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0911 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.7775 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.696 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.5207 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.3252 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 115.6798 -DE/DX = 0.0001 ! ! A6 A(3,2,22) 115.8271 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.5053 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.0292 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.4639 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.197 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.4011 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.4018 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6004 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.7405 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6557 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.439 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.0628 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.498 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.2826 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.3194 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.3979 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.0108 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.3118 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.6701 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.5801 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.7548 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.297 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6574 -DE/DX = 0.0 ! ! A29 A(14,13,16) 106.8801 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.4204 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.4452 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5569 -DE/DX = 0.0 ! ! A33 A(1,18,21) 114.0851 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4784 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.1875 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.887 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 6.4816 -DE/DX = -0.0004 ! ! D2 D(17,1,2,22) 173.522 -DE/DX = 0.0004 ! ! D3 D(18,1,2,3) -174.3806 -DE/DX = -0.0004 ! ! D4 D(18,1,2,22) -7.3402 -DE/DX = 0.0004 ! ! D5 D(2,1,18,19) 124.4223 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -119.0941 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 2.5121 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -56.4184 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 60.0652 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -178.3286 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 144.0 -DE/DX = 0.0015 ! ! D12 D(1,2,3,8) -36.451 -DE/DX = 0.001 ! ! D13 D(22,2,3,4) -23.0241 -DE/DX = 0.0007 ! ! D14 D(22,2,3,8) 156.525 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) 178.7656 -DE/DX = -0.0003 ! ! D16 D(2,3,4,13) -1.1752 -DE/DX = -0.0003 ! ! D17 D(8,3,4,5) -0.786 -DE/DX = 0.0002 ! ! D18 D(8,3,4,13) 179.2731 -DE/DX = 0.0002 ! ! D19 D(2,3,8,7) -179.357 -DE/DX = 0.0003 ! ! D20 D(2,3,8,9) 1.6192 -DE/DX = 0.0003 ! ! D21 D(4,3,8,7) 0.1832 -DE/DX = -0.0002 ! ! D22 D(4,3,8,9) -178.8406 -DE/DX = -0.0002 ! ! D23 D(3,4,5,6) 0.8698 -DE/DX = -0.0001 ! ! D24 D(3,4,5,12) -179.7988 -DE/DX = -0.0001 ! ! D25 D(13,4,5,6) -179.1887 -DE/DX = -0.0001 ! ! D26 D(13,4,5,12) 0.1427 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) -176.7322 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -56.8193 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 63.9797 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 3.3282 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 123.2411 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -115.9599 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.3406 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) 179.5104 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -179.666 -DE/DX = -0.0001 ! ! D36 D(12,5,6,11) 0.185 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.291 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) 179.8401 -DE/DX = 0.0001 ! ! D39 D(11,6,7,8) 179.8587 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) -0.0102 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.3657 -DE/DX = 0.0001 ! ! D42 D(6,7,8,9) 179.376 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) -179.7643 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) -0.754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02781108 RMS(Int)= 0.01152137 Iteration 2 RMS(Cart)= 0.00061331 RMS(Int)= 0.01151519 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.01151519 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01151519 Iteration 1 RMS(Cart)= 0.01514197 RMS(Int)= 0.00631738 Iteration 2 RMS(Cart)= 0.00827932 RMS(Int)= 0.00705670 Iteration 3 RMS(Cart)= 0.00453555 RMS(Int)= 0.00797618 Iteration 4 RMS(Cart)= 0.00248726 RMS(Int)= 0.00858699 Iteration 5 RMS(Cart)= 0.00136478 RMS(Int)= 0.00894722 Iteration 6 RMS(Cart)= 0.00074911 RMS(Int)= 0.00915153 Iteration 7 RMS(Cart)= 0.00041124 RMS(Int)= 0.00926553 Iteration 8 RMS(Cart)= 0.00022578 RMS(Int)= 0.00932865 Iteration 9 RMS(Cart)= 0.00012397 RMS(Int)= 0.00936347 Iteration 10 RMS(Cart)= 0.00006807 RMS(Int)= 0.00938263 Iteration 11 RMS(Cart)= 0.00003738 RMS(Int)= 0.00939316 Iteration 12 RMS(Cart)= 0.00002052 RMS(Int)= 0.00939895 Iteration 13 RMS(Cart)= 0.00001127 RMS(Int)= 0.00940213 Iteration 14 RMS(Cart)= 0.00000619 RMS(Int)= 0.00940388 Iteration 15 RMS(Cart)= 0.00000340 RMS(Int)= 0.00940484 Iteration 16 RMS(Cart)= 0.00000187 RMS(Int)= 0.00940537 Iteration 17 RMS(Cart)= 0.00000102 RMS(Int)= 0.00940566 Iteration 18 RMS(Cart)= 0.00000056 RMS(Int)= 0.00940581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827597 -0.577402 0.741772 2 7 0 0.324945 0.151941 0.942189 3 6 0 1.301144 -0.035945 1.951644 4 6 0 2.622417 0.371582 1.692161 5 6 0 3.565342 0.240259 2.710106 6 6 0 3.228041 -0.283983 3.952047 7 6 0 1.917436 -0.675953 4.194119 8 6 0 0.952895 -0.544863 3.203716 9 1 0 -0.066208 -0.850938 3.384177 10 1 0 1.637319 -1.081680 5.158778 11 1 0 3.982487 -0.380927 4.723330 12 1 0 4.586863 0.549759 2.517790 13 6 0 3.021068 0.936135 0.351676 14 1 0 4.091905 1.137779 0.323970 15 1 0 2.792486 0.243661 -0.464255 16 1 0 2.513001 1.882589 0.131171 17 8 0 -1.200263 -1.469449 1.479244 18 6 0 -1.631785 -0.169844 -0.480269 19 1 0 -1.773482 -1.049900 -1.109451 20 1 0 -2.618771 0.160875 -0.152021 21 1 0 -1.171675 0.623830 -1.071670 22 1 0 0.559521 0.822475 0.228631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378573 0.000000 3 C 2.507689 1.416780 0.000000 4 C 3.702217 2.426742 1.406831 0.000000 5 C 4.882707 3.692357 2.403777 1.393760 0.000000 6 C 5.180749 4.204431 2.788560 2.429739 1.389611 7 C 4.411760 3.714362 2.412078 2.802521 2.399444 8 C 3.038484 2.448339 1.395693 2.431456 2.772173 9 H 2.763483 2.668721 2.141498 3.403847 3.851394 10 H 5.083311 4.585168 3.390027 3.885849 3.385378 11 H 6.247265 5.287588 3.871803 3.406472 2.147778 12 H 5.808710 4.561219 3.385191 2.138331 1.084565 13 C 4.153937 2.869276 2.542239 1.508159 2.518466 14 H 5.226653 3.942595 3.437339 2.149046 2.603163 15 H 3.903031 2.841699 2.852867 2.166891 3.267091 16 H 4.193327 2.905251 2.909209 2.175271 3.233509 17 O 1.215933 2.289890 2.921495 4.248248 5.210481 18 C 1.518620 2.440436 3.812375 4.807373 6.112022 19 H 2.131896 3.171285 4.455529 5.403107 6.690035 20 H 2.133593 3.140516 4.453075 5.560166 6.814787 21 H 2.202253 2.553073 3.961132 4.700800 6.073573 22 H 2.036434 1.006880 2.062926 2.569196 3.941022 6 7 8 9 10 6 C 0.000000 7 C 1.389217 0.000000 8 C 2.409221 1.388676 0.000000 9 H 3.390573 2.149760 1.079267 0.000000 10 H 2.150096 1.083349 2.139830 2.470720 0.000000 11 H 1.083266 2.152101 3.393307 4.290242 2.486057 12 H 2.144439 3.382054 3.856737 4.935954 4.282081 13 C 3.807125 4.310592 3.821627 4.681983 5.393938 14 H 3.991317 4.795414 4.580132 5.532609 5.858870 15 H 4.468986 4.828235 4.178502 4.917388 5.891471 16 H 4.450215 4.838222 4.215091 4.970567 5.901741 17 O 5.208643 4.209541 2.909425 2.301609 4.662747 18 C 6.578477 5.890928 4.515857 4.224792 6.581591 19 H 7.156859 6.472293 5.127535 4.811140 7.136195 20 H 7.157267 6.337696 4.951347 4.477056 6.918297 21 H 6.739388 6.241841 4.915137 4.821988 7.043983 22 H 4.712651 4.451328 3.297801 3.626199 5.393868 11 12 13 14 15 11 H 0.000000 12 H 2.468979 0.000000 13 C 4.665870 2.700564 0.000000 14 H 4.655407 2.324564 1.090008 0.000000 15 H 5.358848 3.493719 1.094309 1.763301 0.000000 16 H 5.326427 3.431222 1.096600 1.756374 1.765993 17 O 6.210465 6.216640 4.987774 6.011600 4.759620 18 C 7.657810 6.941021 4.854314 5.925985 4.443582 19 H 8.221925 7.494650 5.391376 6.422102 4.789326 20 H 8.224305 7.694171 5.715113 6.798093 5.420890 21 H 7.820291 6.786050 4.438755 5.469664 4.028407 22 H 5.776435 4.640486 2.467241 3.547710 2.408579 16 17 18 19 20 16 H 0.000000 17 O 5.180907 0.000000 18 C 4.665361 2.390581 0.000000 19 H 5.339717 2.684389 1.091076 0.000000 20 H 5.420293 2.707609 1.091449 1.759875 0.000000 21 H 4.075309 3.299969 1.091500 1.779036 1.775997 22 H 2.224731 3.148617 2.507799 3.277064 3.268661 21 22 21 H 0.000000 22 H 2.174231 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0655800 0.7675962 0.5723828 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.6561098051 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.46D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.77D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.011994 -0.002736 0.003847 Rot= 0.999994 0.001535 -0.001279 0.002862 Ang= 0.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.728522481 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078709 0.002280424 0.000150615 2 7 0.001794319 -0.002503029 -0.000327175 3 6 -0.001875303 0.003419978 0.001554207 4 6 0.000089789 -0.000122602 -0.000459848 5 6 -0.000149087 -0.000314124 -0.000356618 6 6 0.000148404 0.000138679 0.000454197 7 6 0.000275524 0.000108515 -0.000423973 8 6 0.000035772 -0.001852662 0.000852867 9 1 0.000517849 0.000064908 -0.000043620 10 1 -0.000067964 0.000033594 -0.000004421 11 1 0.000022334 -0.000032933 -0.000049971 12 1 -0.000079740 0.000019284 -0.000042406 13 6 -0.000023685 -0.000093580 -0.000036073 14 1 -0.000111589 -0.000005634 -0.000050528 15 1 0.000066104 0.000033986 -0.000079860 16 1 0.000028151 0.000092556 0.000009157 17 8 -0.000272633 -0.000358410 -0.000574201 18 6 0.000007644 -0.000071692 -0.000131203 19 1 0.000019781 0.000213091 0.000063615 20 1 0.000172587 -0.000083037 -0.000034167 21 1 -0.000051112 -0.000202326 0.000064918 22 1 -0.000625853 -0.000764986 -0.000535511 ------------------------------------------------------------------- Cartesian Forces: Max 0.003419978 RMS 0.000777544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002800701 RMS 0.000577923 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 18 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00014 0.00200 0.00493 0.01535 0.01722 Eigenvalues --- 0.01909 0.01997 0.02173 0.02197 0.02243 Eigenvalues --- 0.02322 0.02383 0.02526 0.04403 0.06235 Eigenvalues --- 0.06407 0.06746 0.06901 0.12648 0.13432 Eigenvalues --- 0.14697 0.15477 0.15736 0.15752 0.15816 Eigenvalues --- 0.15922 0.16114 0.16231 0.16533 0.19480 Eigenvalues --- 0.20989 0.21747 0.22422 0.23196 0.23587 Eigenvalues --- 0.24133 0.26873 0.32109 0.33028 0.33554 Eigenvalues --- 0.34190 0.34349 0.34710 0.34757 0.34964 Eigenvalues --- 0.35488 0.35610 0.35627 0.36061 0.37255 Eigenvalues --- 0.39451 0.41502 0.42428 0.46793 0.47184 Eigenvalues --- 0.47342 0.47644 0.49521 0.901591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.30548849D-04 EMin= 1.42965499D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03018674 RMS(Int)= 0.00048836 Iteration 2 RMS(Cart)= 0.00066635 RMS(Int)= 0.00008134 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00008134 Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000442 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000558 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000600 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60512 -0.00084 0.00000 -0.00212 -0.00212 2.60300 R2 2.29778 -0.00000 0.00000 0.00032 0.00032 2.29810 R3 2.86978 -0.00009 0.00000 0.00071 0.00071 2.87049 R4 2.67733 -0.00003 0.00000 -0.00358 -0.00358 2.67374 R5 1.90273 -0.00028 0.00000 -0.00066 -0.00066 1.90206 R6 2.65852 -0.00002 0.00000 0.00226 0.00229 2.66082 R7 2.63748 0.00096 0.00000 0.00145 0.00148 2.63896 R8 2.63382 -0.00026 0.00000 -0.00129 -0.00129 2.63254 R9 2.85001 0.00014 0.00000 0.00043 0.00043 2.85044 R10 2.62598 0.00007 0.00000 0.00068 0.00065 2.62663 R11 2.04953 -0.00006 0.00000 -0.00011 -0.00011 2.04942 R12 2.62524 0.00004 0.00000 -0.00060 -0.00063 2.62461 R13 2.04708 -0.00002 0.00000 -0.00019 -0.00019 2.04689 R14 2.62422 0.00007 0.00000 0.00060 0.00060 2.62482 R15 2.04723 0.00000 0.00000 0.00011 0.00011 2.04735 R16 2.03952 -0.00051 0.00000 -0.00141 -0.00141 2.03811 R17 2.05982 -0.00011 0.00000 -0.00034 -0.00034 2.05948 R18 2.06794 0.00002 0.00000 0.00046 0.00046 2.06840 R19 2.07227 0.00006 0.00000 0.00012 0.00012 2.07239 R20 2.06183 -0.00021 0.00000 -0.00062 -0.00062 2.06121 R21 2.06254 -0.00019 0.00000 -0.00064 -0.00064 2.06190 R22 2.06264 -0.00020 0.00000 -0.00048 -0.00048 2.06216 A1 2.16059 0.00095 0.00000 0.00407 0.00406 2.16466 A2 2.00174 -0.00051 0.00000 -0.00157 -0.00157 2.00017 A3 2.12075 -0.00043 0.00000 -0.00245 -0.00245 2.11830 A4 2.22620 0.00280 0.00000 0.01477 0.01466 2.24086 A5 2.03094 -0.00226 0.00000 -0.01608 -0.01618 2.01475 A6 2.01831 -0.00050 0.00000 -0.00204 -0.00216 2.01615 A7 2.06836 -0.00251 0.00000 -0.00806 -0.00844 2.05992 A8 2.11252 0.00269 0.00000 0.01061 0.01024 2.12276 A9 2.10068 -0.00014 0.00000 0.00001 -0.00025 2.10044 A10 2.06392 0.00019 0.00000 0.00041 0.00047 2.06439 A11 2.11838 -0.00018 0.00000 0.00092 0.00090 2.11928 A12 2.10088 -0.00002 0.00000 -0.00133 -0.00136 2.09951 A13 2.12243 0.00014 0.00000 0.00061 0.00061 2.12303 A14 2.07238 -0.00014 0.00000 -0.00066 -0.00066 2.07172 A15 2.08835 -0.00000 0.00000 0.00004 0.00005 2.08840 A16 2.08423 -0.00016 0.00000 -0.00141 -0.00146 2.08277 A17 2.09560 0.00005 0.00000 0.00057 0.00058 2.09619 A18 2.10334 0.00012 0.00000 0.00087 0.00089 2.10423 A19 2.09944 0.00031 0.00000 0.00277 0.00276 2.10220 A20 2.09990 -0.00009 0.00000 -0.00039 -0.00038 2.09952 A21 2.08383 -0.00022 0.00000 -0.00237 -0.00236 2.08147 A22 2.09546 -0.00033 0.00000 -0.00202 -0.00197 2.09349 A23 2.08176 0.00024 0.00000 0.00091 0.00089 2.08264 A24 2.10579 0.00009 0.00000 0.00116 0.00113 2.10692 A25 1.92999 0.00003 0.00000 -0.00049 -0.00049 1.92950 A26 1.95048 0.00014 0.00000 0.00193 0.00193 1.95241 A27 1.95988 -0.00002 0.00000 0.00027 0.00027 1.96014 A28 1.87897 -0.00009 0.00000 -0.00214 -0.00214 1.87683 A29 1.86543 -0.00006 0.00000 -0.00077 -0.00077 1.86466 A30 1.87491 -0.00002 0.00000 0.00102 0.00102 1.87593 A31 1.89267 0.00009 0.00000 -0.00024 -0.00024 1.89243 A32 1.89460 -0.00004 0.00000 -0.00023 -0.00023 1.89437 A33 1.99098 -0.00001 0.00000 0.00118 0.00118 1.99216 A34 1.87590 -0.00001 0.00000 0.00004 0.00004 1.87595 A35 1.90583 -0.00007 0.00000 -0.00080 -0.00080 1.90503 A36 1.90055 0.00004 0.00000 -0.00000 -0.00000 1.90055 D1 0.07026 -0.00033 0.00000 0.01560 0.01553 0.08579 D2 3.07169 -0.00007 0.00000 -0.01504 -0.01498 3.05671 D3 -3.08638 -0.00009 0.00000 0.01951 0.01945 -3.06693 D4 -0.08495 0.00017 0.00000 -0.01113 -0.01106 -0.09600 D5 2.17126 -0.00013 0.00000 0.00024 0.00024 2.17149 D6 -2.07892 -0.00012 0.00000 0.00003 0.00003 -2.07888 D7 0.04349 -0.00009 0.00000 0.00065 0.00065 0.04414 D8 -0.98500 0.00012 0.00000 0.00411 0.00411 -0.98090 D9 1.04801 0.00013 0.00000 0.00391 0.00390 1.05191 D10 -3.11277 0.00015 0.00000 0.00452 0.00452 -3.10825 D11 2.67035 0.00018 0.00000 0.00000 -0.00000 2.67035 D12 -0.53216 0.00094 0.00000 0.04813 0.04813 -0.48403 D13 -0.33195 0.00004 0.00000 0.03143 0.03149 -0.30046 D14 2.74873 0.00080 0.00000 0.07956 0.07962 2.82835 D15 3.09166 0.00058 0.00000 0.02805 0.02779 3.11945 D16 -0.05085 0.00056 0.00000 0.02974 0.02951 -0.02134 D17 0.01056 -0.00028 0.00000 -0.02013 -0.02009 -0.00953 D18 -3.13195 -0.00030 0.00000 -0.01843 -0.01837 3.13287 D19 -3.10135 -0.00035 0.00000 -0.02558 -0.02581 -3.12717 D20 0.06050 -0.00038 0.00000 -0.02816 -0.02834 0.03216 D21 -0.02180 0.00034 0.00000 0.02316 0.02315 0.00135 D22 3.14005 0.00031 0.00000 0.02059 0.02063 -3.12251 D23 0.00597 0.00004 0.00000 0.00545 0.00539 0.01136 D24 3.13902 0.00006 0.00000 0.00465 0.00464 -3.13953 D25 -3.13471 0.00006 0.00000 0.00377 0.00368 -3.13103 D26 -0.00167 0.00008 0.00000 0.00297 0.00293 0.00127 D27 -3.08314 0.00000 0.00000 -0.01399 -0.01400 -3.09714 D28 -0.99027 0.00000 0.00000 -0.01575 -0.01576 -1.00603 D29 1.11810 0.00006 0.00000 -0.01285 -0.01287 1.10523 D30 0.05752 -0.00002 0.00000 -0.01226 -0.01224 0.04527 D31 2.15039 -0.00002 0.00000 -0.01402 -0.01400 2.13638 D32 -2.02443 0.00004 0.00000 -0.01112 -0.01111 -2.03554 D33 -0.01124 0.00015 0.00000 0.00636 0.00638 -0.00485 D34 3.13451 0.00000 0.00000 -0.00005 -0.00002 3.13449 D35 3.13898 0.00013 0.00000 0.00717 0.00714 -3.13707 D36 0.00154 -0.00002 0.00000 0.00076 0.00074 0.00228 D37 -0.00013 -0.00010 0.00000 -0.00361 -0.00357 -0.00371 D38 -3.13600 -0.00013 0.00000 -0.00752 -0.00754 3.13965 D39 3.13728 0.00005 0.00000 0.00283 0.00286 3.14014 D40 0.00142 0.00002 0.00000 -0.00108 -0.00111 0.00031 D41 0.01651 -0.00015 0.00000 -0.01107 -0.01111 0.00540 D42 3.13756 -0.00011 0.00000 -0.00846 -0.00855 3.12900 D43 -3.13076 -0.00011 0.00000 -0.00718 -0.00718 -3.13794 D44 -0.00971 -0.00008 0.00000 -0.00458 -0.00462 -0.01433 Item Value Threshold Converged? Maximum Force 0.002797 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.100202 0.001800 NO RMS Displacement 0.030245 0.001200 NO Predicted change in Energy=-1.684100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843290 -0.558614 0.754229 2 7 0 0.316883 0.155301 0.958413 3 6 0 1.286986 -0.016282 1.973971 4 6 0 2.609804 0.380158 1.699056 5 6 0 3.563725 0.238563 2.704369 6 6 0 3.239427 -0.290952 3.947920 7 6 0 1.931482 -0.684439 4.199795 8 6 0 0.954483 -0.547146 3.222079 9 1 0 -0.060005 -0.861942 3.408964 10 1 0 1.661898 -1.100797 5.162990 11 1 0 4.002520 -0.395924 4.709444 12 1 0 4.584315 0.543591 2.500619 13 6 0 2.998190 0.946078 0.355879 14 1 0 4.068131 1.150502 0.321734 15 1 0 2.768566 0.253577 -0.460062 16 1 0 2.487029 1.891790 0.139051 17 8 0 -1.251126 -1.423643 1.505423 18 6 0 -1.610308 -0.173774 -0.499140 19 1 0 -1.754227 -1.069904 -1.104095 20 1 0 -2.597785 0.185281 -0.205045 21 1 0 -1.121643 0.591818 -1.104031 22 1 0 0.572034 0.786759 0.217292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377450 0.000000 3 C 2.513955 1.414885 0.000000 4 C 3.701060 2.420041 1.408045 0.000000 5 C 4.884702 3.687449 2.404573 1.393079 0.000000 6 C 5.190364 4.204469 2.789972 2.429857 1.389955 7 C 4.425733 3.717344 2.411659 2.801282 2.398427 8 C 3.053261 2.454415 1.396477 2.433018 2.773718 9 H 2.784450 2.679931 2.142132 3.405066 3.852141 10 H 5.099716 4.589697 3.389185 3.884661 3.384620 11 H 6.257161 5.287533 3.873121 3.406523 2.148358 12 H 5.807204 4.554134 3.385734 2.137266 1.084509 13 C 4.144846 2.859682 2.544126 1.508388 2.517104 14 H 5.218255 3.932893 3.438901 2.148759 2.600578 15 H 3.896108 2.834163 2.862241 2.168645 3.262841 16 H 4.180184 2.897633 2.906505 2.175711 3.236246 17 O 1.216100 2.291493 2.939764 4.265908 5.232895 18 C 1.518997 2.438609 3.812531 4.790433 6.099435 19 H 2.131805 3.169316 4.453491 5.385638 6.670615 20 H 2.133505 3.138443 4.458720 5.548203 6.814084 21 H 2.203203 2.552172 3.955424 4.671809 6.048254 22 H 2.025209 1.006529 2.059600 2.552147 3.928904 6 7 8 9 10 6 C 0.000000 7 C 1.388882 0.000000 8 C 2.411110 1.388994 0.000000 9 H 3.391572 2.150103 1.078522 0.000000 10 H 2.149614 1.083409 2.138715 2.469537 0.000000 11 H 1.083166 2.152251 3.394945 4.290983 2.486174 12 H 2.144730 3.381239 3.858224 4.936631 4.281676 13 C 3.806730 4.309540 3.823815 4.684317 5.392930 14 H 3.989206 4.792873 4.581356 5.533754 5.856284 15 H 4.466378 4.826474 4.182131 4.920830 5.888783 16 H 4.453981 4.840994 4.219261 4.976219 5.905623 17 O 5.235824 4.234980 2.929141 2.314681 4.686975 18 C 6.581034 5.906356 4.534868 4.260316 6.605031 19 H 7.146062 6.470261 5.130903 4.825074 7.137733 20 H 7.179622 6.377561 4.990014 4.538509 6.972425 21 H 6.732045 6.251478 4.931812 4.858767 7.063187 22 H 4.711055 4.457898 3.309731 3.647528 5.404684 11 12 13 14 15 11 H 0.000000 12 H 2.469835 0.000000 13 C 4.665102 2.697720 0.000000 14 H 4.652713 2.319984 1.089830 0.000000 15 H 5.354278 3.485209 1.094552 1.761974 0.000000 16 H 5.330933 3.434130 1.096664 1.755781 1.766901 17 O 6.238810 6.238012 4.999372 6.026761 4.778506 18 C 7.660453 6.920008 4.819064 5.888312 4.399851 19 H 8.209240 7.468229 5.364809 6.392421 4.756263 20 H 8.249487 7.683200 5.675243 6.756004 5.372841 21 H 7.812118 6.749355 4.385187 5.410979 3.957630 22 H 5.774635 4.622890 2.435328 3.516521 2.359628 16 17 18 19 20 16 H 0.000000 17 O 5.180045 0.000000 18 C 4.632711 2.389447 0.000000 19 H 5.320272 2.681012 1.090748 0.000000 20 H 5.374561 2.706997 1.091112 1.759366 0.000000 21 H 4.032083 3.299712 1.091245 1.778055 1.775512 22 H 2.212334 3.141508 2.489681 3.256493 3.253905 21 22 21 H 0.000000 22 H 2.156951 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0656972 0.7670110 0.5708266 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.4809792288 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.50D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.51D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.016753 0.018090 0.015318 Rot= 0.999998 0.000376 -0.000932 0.001972 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.728683309 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589637 0.000714697 0.000664767 2 7 0.000766174 -0.000734807 -0.001045656 3 6 -0.000010376 -0.000892562 -0.000044591 4 6 -0.000207722 0.000941528 0.000405778 5 6 -0.000004257 -0.000022069 -0.000052218 6 6 -0.000039869 0.000005898 0.000008590 7 6 -0.000024312 -0.000025882 0.000050918 8 6 0.000113769 -0.000039691 -0.000157084 9 1 -0.000148631 0.000006651 -0.000034836 10 1 0.000003581 -0.000009429 -0.000002299 11 1 -0.000005713 0.000005118 0.000002658 12 1 -0.000004898 0.000001818 0.000001463 13 6 0.000002024 0.000073885 0.000008196 14 1 -0.000000817 -0.000027598 -0.000006073 15 1 0.000021070 -0.000010398 -0.000022742 16 1 -0.000007335 -0.000029493 0.000013018 17 8 0.000129069 0.000050018 0.000165948 18 6 0.000037685 -0.000022917 0.000019258 19 1 -0.000006964 0.000012232 0.000004193 20 1 -0.000019547 0.000004516 -0.000000432 21 1 -0.000007751 -0.000002209 0.000003583 22 1 0.000004457 0.000000693 0.000017561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045656 RMS 0.000289823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001127950 RMS 0.000196189 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 18 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.61D-04 DEPred=-1.68D-04 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.1730D+00 4.0057D-01 Trust test= 9.55D-01 RLast= 1.34D-01 DXMaxT set to 6.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00200 0.00491 0.01530 0.01721 Eigenvalues --- 0.01907 0.01952 0.02165 0.02199 0.02242 Eigenvalues --- 0.02312 0.02381 0.02522 0.04406 0.06230 Eigenvalues --- 0.06404 0.06746 0.06897 0.12652 0.13409 Eigenvalues --- 0.14682 0.15476 0.15735 0.15751 0.15814 Eigenvalues --- 0.15922 0.16114 0.16232 0.16536 0.19527 Eigenvalues --- 0.20990 0.21848 0.22437 0.23281 0.23683 Eigenvalues --- 0.24265 0.27339 0.32110 0.33025 0.33598 Eigenvalues --- 0.34199 0.34389 0.34712 0.34752 0.34997 Eigenvalues --- 0.35490 0.35612 0.35635 0.36124 0.37862 Eigenvalues --- 0.39847 0.41465 0.42594 0.46853 0.47218 Eigenvalues --- 0.47360 0.47644 0.50058 0.901561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.13182974D-06 EMin= 1.42970631D-04 Quartic linear search produced a step of -0.03176. Iteration 1 RMS(Cart)= 0.00284786 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60300 -0.00014 0.00007 -0.00005 0.00002 2.60302 R2 2.29810 0.00002 -0.00001 0.00000 -0.00001 2.29809 R3 2.87049 -0.00002 -0.00002 -0.00011 -0.00013 2.87036 R4 2.67374 -0.00009 0.00011 -0.00007 0.00004 2.67378 R5 1.90206 -0.00001 0.00002 -0.00005 -0.00003 1.90203 R6 2.66082 -0.00003 -0.00007 -0.00014 -0.00021 2.66061 R7 2.63896 -0.00013 -0.00005 -0.00004 -0.00009 2.63887 R8 2.63254 -0.00001 0.00004 -0.00003 0.00001 2.63255 R9 2.85044 0.00001 -0.00001 0.00004 0.00003 2.85046 R10 2.62663 0.00006 -0.00002 0.00006 0.00004 2.62668 R11 2.04942 -0.00000 0.00000 -0.00001 -0.00001 2.04941 R12 2.62461 -0.00001 0.00002 0.00003 0.00005 2.62466 R13 2.04689 -0.00000 0.00001 -0.00000 0.00000 2.04689 R14 2.62482 -0.00003 -0.00002 -0.00006 -0.00008 2.62474 R15 2.04735 0.00000 -0.00000 -0.00000 -0.00001 2.04734 R16 2.03811 0.00013 0.00004 0.00016 0.00020 2.03831 R17 2.05948 -0.00001 0.00001 -0.00002 -0.00001 2.05947 R18 2.06840 0.00002 -0.00001 0.00012 0.00010 2.06851 R19 2.07239 -0.00003 -0.00000 -0.00013 -0.00013 2.07226 R20 2.06121 -0.00001 0.00002 -0.00003 -0.00001 2.06120 R21 2.06190 0.00002 0.00002 -0.00001 0.00001 2.06192 R22 2.06216 -0.00001 0.00002 -0.00003 -0.00002 2.06214 A1 2.16466 -0.00032 -0.00013 -0.00052 -0.00065 2.16401 A2 2.00017 0.00017 0.00005 0.00028 0.00033 2.00050 A3 2.11830 0.00015 0.00008 0.00024 0.00032 2.11862 A4 2.24086 -0.00056 -0.00047 -0.00146 -0.00192 2.23894 A5 2.01475 0.00039 0.00051 0.00024 0.00076 2.01551 A6 2.01615 0.00025 0.00007 0.00083 0.00090 2.01705 A7 2.05992 0.00035 0.00027 0.00054 0.00082 2.06074 A8 2.12276 -0.00043 -0.00033 -0.00063 -0.00094 2.12181 A9 2.10044 0.00007 0.00001 0.00012 0.00014 2.10057 A10 2.06439 -0.00008 -0.00001 -0.00015 -0.00017 2.06422 A11 2.11928 0.00006 -0.00003 0.00015 0.00012 2.11940 A12 2.09951 0.00001 0.00004 0.00001 0.00005 2.09957 A13 2.12303 0.00001 -0.00002 0.00007 0.00005 2.12308 A14 2.07172 -0.00000 0.00002 -0.00007 -0.00005 2.07167 A15 2.08840 -0.00000 -0.00000 0.00000 0.00000 2.08840 A16 2.08277 0.00002 0.00005 0.00005 0.00010 2.08287 A17 2.09619 -0.00001 -0.00002 -0.00000 -0.00002 2.09616 A18 2.10423 -0.00001 -0.00003 -0.00005 -0.00008 2.10415 A19 2.10220 -0.00007 -0.00009 -0.00017 -0.00026 2.10194 A20 2.09952 0.00003 0.00001 0.00005 0.00006 2.09958 A21 2.08147 0.00004 0.00008 0.00013 0.00020 2.08167 A22 2.09349 0.00005 0.00006 0.00008 0.00014 2.09363 A23 2.08264 -0.00010 -0.00003 -0.00044 -0.00046 2.08218 A24 2.10692 0.00005 -0.00004 0.00037 0.00033 2.10725 A25 1.92950 -0.00001 0.00002 -0.00005 -0.00004 1.92946 A26 1.95241 0.00002 -0.00006 0.00011 0.00005 1.95246 A27 1.96014 -0.00002 -0.00001 -0.00005 -0.00006 1.96008 A28 1.87683 -0.00002 0.00007 -0.00035 -0.00028 1.87655 A29 1.86466 0.00002 0.00002 0.00028 0.00030 1.86496 A30 1.87593 0.00000 -0.00003 0.00007 0.00004 1.87597 A31 1.89243 0.00001 0.00001 0.00006 0.00007 1.89250 A32 1.89437 0.00001 0.00001 0.00004 0.00005 1.89442 A33 1.99216 0.00000 -0.00004 -0.00006 -0.00010 1.99206 A34 1.87595 -0.00001 -0.00000 -0.00002 -0.00002 1.87592 A35 1.90503 -0.00000 0.00003 -0.00007 -0.00004 1.90499 A36 1.90055 -0.00001 0.00000 0.00005 0.00005 1.90060 D1 0.08579 -0.00027 -0.00049 0.00187 0.00138 0.08717 D2 3.05671 0.00034 0.00048 -0.00086 -0.00039 3.05632 D3 -3.06693 -0.00030 -0.00062 0.00163 0.00102 -3.06591 D4 -0.09600 0.00031 0.00035 -0.00110 -0.00075 -0.09676 D5 2.17149 0.00002 -0.00001 -0.00130 -0.00131 2.17019 D6 -2.07888 0.00001 -0.00000 -0.00127 -0.00127 -2.08016 D7 0.04414 0.00001 -0.00002 -0.00122 -0.00124 0.04290 D8 -0.98090 -0.00001 -0.00013 -0.00154 -0.00167 -0.98256 D9 1.05191 -0.00001 -0.00012 -0.00151 -0.00163 1.05028 D10 -3.10825 -0.00002 -0.00014 -0.00145 -0.00160 -3.10985 D11 2.67035 0.00113 0.00000 0.00000 0.00000 2.67035 D12 -0.48403 0.00080 -0.00153 0.00313 0.00160 -0.48243 D13 -0.30046 0.00051 -0.00100 0.00279 0.00178 -0.29867 D14 2.82835 0.00018 -0.00253 0.00591 0.00338 2.83173 D15 3.11945 -0.00017 -0.00088 0.00240 0.00153 3.12098 D16 -0.02134 -0.00018 -0.00094 0.00234 0.00141 -0.01993 D17 -0.00953 0.00016 0.00064 -0.00068 -0.00004 -0.00957 D18 3.13287 0.00015 0.00058 -0.00074 -0.00016 3.13271 D19 -3.12717 0.00018 0.00082 -0.00223 -0.00140 -3.12857 D20 0.03216 0.00019 0.00090 -0.00304 -0.00213 0.03003 D21 0.00135 -0.00016 -0.00074 0.00097 0.00024 0.00158 D22 -3.12251 -0.00015 -0.00066 0.00016 -0.00049 -3.12301 D23 0.01136 -0.00007 -0.00017 -0.00002 -0.00019 0.01117 D24 -3.13953 -0.00004 -0.00015 0.00024 0.00010 -3.13943 D25 -3.13103 -0.00005 -0.00012 0.00004 -0.00007 -3.13110 D26 0.00127 -0.00003 -0.00009 0.00030 0.00021 0.00148 D27 -3.09714 0.00001 0.00044 -0.00292 -0.00247 -3.09961 D28 -1.00603 -0.00000 0.00050 -0.00333 -0.00283 -1.00886 D29 1.10523 0.00000 0.00041 -0.00320 -0.00279 1.10244 D30 0.04527 0.00000 0.00039 -0.00298 -0.00259 0.04268 D31 2.13638 -0.00002 0.00044 -0.00339 -0.00295 2.13343 D32 -2.03554 -0.00001 0.00035 -0.00326 -0.00291 -2.03845 D33 -0.00485 -0.00003 -0.00020 0.00042 0.00021 -0.00464 D34 3.13449 0.00002 0.00000 0.00022 0.00022 3.13472 D35 -3.13707 -0.00005 -0.00023 0.00015 -0.00007 -3.13714 D36 0.00228 -0.00001 -0.00002 -0.00004 -0.00006 0.00222 D37 -0.00371 0.00003 0.00011 -0.00012 -0.00001 -0.00372 D38 3.13965 0.00005 0.00024 -0.00028 -0.00004 3.13961 D39 3.14014 -0.00002 -0.00009 0.00007 -0.00002 3.14012 D40 0.00031 0.00001 0.00004 -0.00009 -0.00005 0.00026 D41 0.00540 0.00007 0.00035 -0.00057 -0.00021 0.00518 D42 3.12900 0.00005 0.00027 0.00025 0.00052 3.12953 D43 -3.13794 0.00004 0.00023 -0.00041 -0.00018 -3.13812 D44 -0.01433 0.00003 0.00015 0.00040 0.00055 -0.01378 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.008728 0.001800 NO RMS Displacement 0.002849 0.001200 NO Predicted change in Energy=-1.741314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842889 -0.557214 0.755802 2 7 0 0.317191 0.157620 0.957346 3 6 0 1.287310 -0.013969 1.972917 4 6 0 2.610549 0.381159 1.698721 5 6 0 3.563921 0.237309 2.704244 6 6 0 3.238513 -0.292933 3.947221 7 6 0 1.930022 -0.685162 4.198370 8 6 0 0.953744 -0.545776 3.220287 9 1 0 -0.061526 -0.858989 3.406196 10 1 0 1.659626 -1.102083 5.161091 11 1 0 4.001200 -0.399446 4.708941 12 1 0 4.584925 0.541387 2.501184 13 6 0 3.000100 0.947891 0.356209 14 1 0 4.069877 1.153384 0.323546 15 1 0 2.772556 0.255266 -0.460283 16 1 0 2.488029 1.892931 0.138948 17 8 0 -1.249357 -1.420229 1.510041 18 6 0 -1.611376 -0.176008 -0.497693 19 1 0 -1.754302 -1.073468 -1.100898 20 1 0 -2.599235 0.182044 -0.203626 21 1 0 -1.124271 0.589177 -1.104335 22 1 0 0.572482 0.787107 0.214622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377459 0.000000 3 C 2.512813 1.414905 0.000000 4 C 3.700794 2.420557 1.407932 0.000000 5 C 4.883407 3.687717 2.404358 1.393085 0.000000 6 C 5.187759 4.204340 2.789784 2.429916 1.389978 7 C 4.422294 3.716953 2.411684 2.801500 2.398539 8 C 3.049870 2.453745 1.396430 2.432976 2.773543 9 H 2.779601 2.678392 2.141893 3.404912 3.852074 10 H 5.095688 4.589167 3.389257 3.884876 3.384731 11 H 6.254390 5.287411 3.872935 3.406564 2.148367 12 H 5.806415 4.554588 3.385521 2.137237 1.084503 13 C 4.146514 2.860751 2.544124 1.508401 2.517159 14 H 5.219987 3.933943 3.438869 2.148739 2.600560 15 H 3.900055 2.836904 2.863373 2.168731 3.262026 16 H 4.180758 2.897174 2.905415 2.175628 3.237186 17 O 1.216096 2.291102 2.937090 4.263739 5.228881 18 C 1.518927 2.438815 3.812158 4.791589 6.099749 19 H 2.131790 3.169074 4.452222 5.385697 6.669388 20 H 2.133484 3.139107 4.458811 5.549813 6.814929 21 H 2.203066 2.552368 3.955880 4.674321 6.050473 22 H 2.025673 1.006512 2.060170 2.553636 3.930547 6 7 8 9 10 6 C 0.000000 7 C 1.388909 0.000000 8 C 2.410919 1.388954 0.000000 9 H 3.391665 2.150354 1.078628 0.000000 10 H 2.149671 1.083406 2.138800 2.470044 0.000000 11 H 1.083168 2.152230 3.394774 4.291162 2.486183 12 H 2.144747 3.381327 3.858045 4.936559 4.281761 13 C 3.806817 4.309771 3.823814 4.684100 5.393158 14 H 3.989239 4.793068 4.581325 5.533613 5.856474 15 H 4.465841 4.826729 4.182863 4.921712 5.889045 16 H 4.454680 4.841161 4.218527 4.974757 5.905783 17 O 5.229878 4.227988 2.922886 2.306802 4.679055 18 C 6.579693 5.903706 4.532102 4.255449 6.601432 19 H 7.142895 6.465854 5.126853 4.819273 7.132197 20 H 7.178750 6.375248 4.987641 4.533710 6.969008 21 H 6.732773 6.250706 4.930378 4.855049 7.061587 22 H 4.712378 4.458782 3.309979 3.646607 5.405411 11 12 13 14 15 11 H 0.000000 12 H 2.469837 0.000000 13 C 4.665168 2.697746 0.000000 14 H 4.652708 2.319897 1.089825 0.000000 15 H 5.353419 3.483796 1.094608 1.761830 0.000000 16 H 5.331934 3.435666 1.096595 1.755919 1.766913 17 O 6.232440 6.234513 4.999720 6.027065 4.781762 18 C 7.658980 6.921132 4.822656 5.892229 4.405254 19 H 8.205751 7.467835 5.367811 6.396012 4.761130 20 H 8.248466 7.684874 5.679128 6.760064 5.378418 21 H 7.812939 6.752553 4.390023 5.416304 3.963781 22 H 5.776064 4.624764 2.437053 3.518209 2.361922 16 17 18 19 20 16 H 0.000000 17 O 5.179284 0.000000 18 C 4.635833 2.389590 0.000000 19 H 5.322980 2.681831 1.090743 0.000000 20 H 5.378173 2.706678 1.091119 1.759353 0.000000 21 H 4.036612 3.299746 1.091236 1.778016 1.775543 22 H 2.213118 3.141583 2.490828 3.256725 3.255891 21 22 21 H 0.000000 22 H 2.158193 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0650305 0.7676352 0.5710762 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.5492241973 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.49D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.53D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000240 0.001332 0.000712 Rot= 1.000000 0.000052 -0.000087 0.000136 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(RB3LYP) = -479.728684909 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000568443 0.000813345 0.000650389 2 7 0.000791600 -0.000802828 -0.000984335 3 6 -0.000040239 -0.000972532 -0.000092089 4 6 -0.000184291 0.000962792 0.000375980 5 6 -0.000010018 0.000010194 -0.000026392 6 6 -0.000024209 -0.000017488 0.000018584 7 6 0.000033024 0.000017784 0.000011252 8 6 0.000007299 0.000010744 0.000001119 9 1 0.000005633 0.000004210 -0.000001302 10 1 -0.000002311 -0.000004529 -0.000003836 11 1 0.000003442 0.000002849 -0.000003127 12 1 0.000000444 0.000000737 0.000004375 13 6 -0.000002064 0.000008701 -0.000001147 14 1 -0.000001293 -0.000005150 -0.000003294 15 1 0.000000975 0.000001370 -0.000004158 16 1 -0.000001297 0.000000394 0.000003106 17 8 -0.000035598 -0.000026591 0.000023937 18 6 0.000032539 -0.000022985 0.000016740 19 1 -0.000007895 0.000001967 -0.000001398 20 1 -0.000009493 0.000002070 0.000000199 21 1 -0.000003023 0.000002575 0.000002872 22 1 0.000015220 0.000012370 0.000012525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984335 RMS 0.000294269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001112711 RMS 0.000164393 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 18 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.60D-06 DEPred=-1.74D-06 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 9.98D-03 DXNew= 1.1730D+00 2.9953D-02 Trust test= 9.19D-01 RLast= 9.98D-03 DXMaxT set to 6.97D-01 ITU= 1 1 0 Eigenvalues --- 0.00014 0.00204 0.00490 0.01508 0.01719 Eigenvalues --- 0.01911 0.01977 0.02173 0.02198 0.02243 Eigenvalues --- 0.02312 0.02378 0.02525 0.04395 0.06232 Eigenvalues --- 0.06402 0.06747 0.06895 0.12624 0.13420 Eigenvalues --- 0.14683 0.15475 0.15729 0.15754 0.15812 Eigenvalues --- 0.15922 0.16114 0.16249 0.16533 0.19561 Eigenvalues --- 0.20990 0.21853 0.22391 0.23367 0.23659 Eigenvalues --- 0.24490 0.27702 0.32139 0.33030 0.33669 Eigenvalues --- 0.34207 0.34411 0.34711 0.34755 0.35024 Eigenvalues --- 0.35492 0.35612 0.35641 0.36138 0.38425 Eigenvalues --- 0.39208 0.41588 0.42494 0.46952 0.47300 Eigenvalues --- 0.47409 0.47644 0.51663 0.902921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.87855781D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91322 0.08678 Iteration 1 RMS(Cart)= 0.00059282 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60302 -0.00000 -0.00000 -0.00006 -0.00006 2.60296 R2 2.29809 0.00005 0.00000 0.00006 0.00006 2.29815 R3 2.87036 -0.00002 0.00001 -0.00009 -0.00008 2.87028 R4 2.67378 0.00005 -0.00000 0.00011 0.00010 2.67389 R5 1.90203 0.00000 0.00000 0.00001 0.00001 1.90204 R6 2.66061 0.00002 0.00002 0.00005 0.00007 2.66067 R7 2.63887 -0.00000 0.00001 -0.00004 -0.00003 2.63884 R8 2.63255 -0.00001 -0.00000 -0.00004 -0.00004 2.63251 R9 2.85046 0.00000 -0.00000 0.00001 0.00001 2.85047 R10 2.62668 0.00001 -0.00000 0.00005 0.00004 2.62672 R11 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04942 R12 2.62466 -0.00002 -0.00000 -0.00006 -0.00006 2.62460 R13 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R14 2.62474 0.00001 0.00001 0.00003 0.00003 2.62478 R15 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R16 2.03831 -0.00001 -0.00002 0.00001 -0.00000 2.03831 R17 2.05947 -0.00000 0.00000 -0.00000 -0.00000 2.05947 R18 2.06851 0.00000 -0.00001 0.00001 -0.00000 2.06851 R19 2.07226 -0.00000 0.00001 -0.00000 0.00001 2.07227 R20 2.06120 -0.00000 0.00000 0.00001 0.00001 2.06122 R21 2.06192 0.00001 -0.00000 0.00001 0.00001 2.06192 R22 2.06214 -0.00000 0.00000 -0.00000 0.00000 2.06214 A1 2.16401 0.00003 0.00006 -0.00004 0.00002 2.16403 A2 2.00050 -0.00001 -0.00003 0.00004 0.00001 2.00051 A3 2.11862 -0.00002 -0.00003 -0.00000 -0.00003 2.11859 A4 2.23894 0.00008 0.00017 -0.00002 0.00015 2.23909 A5 2.01551 0.00007 -0.00007 0.00016 0.00009 2.01560 A6 2.01705 -0.00007 -0.00008 -0.00017 -0.00024 2.01681 A7 2.06074 -0.00003 -0.00007 -0.00001 -0.00008 2.06066 A8 2.12181 0.00004 0.00008 0.00002 0.00010 2.12192 A9 2.10057 -0.00002 -0.00001 -0.00001 -0.00003 2.10055 A10 2.06422 0.00001 0.00001 -0.00002 -0.00001 2.06421 A11 2.11940 -0.00001 -0.00001 0.00000 -0.00001 2.11939 A12 2.09957 0.00000 -0.00000 0.00002 0.00001 2.09958 A13 2.12308 0.00000 -0.00000 0.00002 0.00002 2.12310 A14 2.07167 0.00000 0.00000 0.00002 0.00002 2.07169 A15 2.08840 -0.00001 -0.00000 -0.00004 -0.00004 2.08836 A16 2.08287 -0.00000 -0.00001 0.00001 -0.00000 2.08287 A17 2.09616 -0.00000 0.00000 -0.00004 -0.00004 2.09613 A18 2.10415 0.00001 0.00001 0.00003 0.00004 2.10419 A19 2.10194 0.00000 0.00002 -0.00003 -0.00001 2.10193 A20 2.09958 0.00000 -0.00001 0.00005 0.00005 2.09963 A21 2.08167 -0.00001 -0.00002 -0.00002 -0.00004 2.08163 A22 2.09363 0.00001 -0.00001 0.00004 0.00003 2.09366 A23 2.08218 -0.00001 0.00004 -0.00009 -0.00005 2.08213 A24 2.10725 -0.00000 -0.00003 0.00005 0.00002 2.10727 A25 1.92946 0.00000 0.00000 0.00002 0.00002 1.92948 A26 1.95246 0.00001 -0.00000 0.00006 0.00006 1.95252 A27 1.96008 -0.00001 0.00001 -0.00008 -0.00008 1.96001 A28 1.87655 -0.00000 0.00002 -0.00006 -0.00003 1.87651 A29 1.86496 0.00000 -0.00003 0.00004 0.00002 1.86498 A30 1.87597 0.00000 -0.00000 0.00002 0.00001 1.87598 A31 1.89250 0.00001 -0.00001 0.00005 0.00005 1.89254 A32 1.89442 0.00000 -0.00000 0.00001 0.00000 1.89442 A33 1.99206 -0.00000 0.00001 -0.00001 -0.00000 1.99206 A34 1.87592 -0.00001 0.00000 -0.00004 -0.00003 1.87589 A35 1.90499 -0.00000 0.00000 -0.00003 -0.00002 1.90497 A36 1.90060 -0.00000 -0.00000 0.00001 0.00001 1.90061 D1 0.08717 -0.00029 -0.00012 0.00073 0.00061 0.08778 D2 3.05632 0.00031 0.00003 0.00052 0.00056 3.05688 D3 -3.06591 -0.00030 -0.00009 0.00069 0.00060 -3.06531 D4 -0.09676 0.00031 0.00007 0.00049 0.00055 -0.09620 D5 2.17019 0.00000 0.00011 -0.00132 -0.00120 2.16898 D6 -2.08016 0.00000 0.00011 -0.00133 -0.00122 -2.08137 D7 0.04290 -0.00000 0.00011 -0.00131 -0.00121 0.04170 D8 -0.98256 0.00000 0.00014 -0.00135 -0.00121 -0.98377 D9 1.05028 -0.00000 0.00014 -0.00136 -0.00122 1.04906 D10 -3.10985 -0.00000 0.00014 -0.00135 -0.00121 -3.11106 D11 2.67035 0.00111 -0.00000 0.00000 0.00000 2.67035 D12 -0.48243 0.00073 -0.00014 -0.00010 -0.00023 -0.48266 D13 -0.29867 0.00049 -0.00015 0.00018 0.00002 -0.29865 D14 2.83173 0.00011 -0.00029 0.00008 -0.00021 2.83152 D15 3.12098 -0.00020 -0.00013 -0.00002 -0.00016 3.12082 D16 -0.01993 -0.00021 -0.00012 0.00012 0.00000 -0.01993 D17 -0.00957 0.00018 0.00000 0.00007 0.00008 -0.00949 D18 3.13271 0.00016 0.00001 0.00022 0.00023 3.13294 D19 -3.12857 0.00021 0.00012 0.00006 0.00018 -3.12839 D20 0.03003 0.00023 0.00019 -0.00003 0.00015 0.03018 D21 0.00158 -0.00018 -0.00002 -0.00004 -0.00006 0.00152 D22 -3.12301 -0.00016 0.00004 -0.00013 -0.00009 -3.12309 D23 0.01117 -0.00007 0.00002 -0.00003 -0.00001 0.01116 D24 -3.13943 -0.00004 -0.00001 -0.00001 -0.00001 -3.13945 D25 -3.13110 -0.00005 0.00001 -0.00017 -0.00017 -3.13127 D26 0.00148 -0.00003 -0.00002 -0.00015 -0.00017 0.00131 D27 -3.09961 0.00001 0.00021 0.00076 0.00097 -3.09864 D28 -1.00886 0.00001 0.00025 0.00074 0.00098 -1.00788 D29 1.10244 0.00001 0.00024 0.00075 0.00099 1.10343 D30 0.04268 -0.00000 0.00022 0.00091 0.00113 0.04381 D31 2.13343 -0.00000 0.00026 0.00089 0.00114 2.13458 D32 -2.03845 -0.00000 0.00025 0.00089 0.00115 -2.03730 D33 -0.00464 -0.00004 -0.00002 -0.00004 -0.00006 -0.00470 D34 3.13472 0.00001 -0.00002 -0.00000 -0.00002 3.13470 D35 -3.13714 -0.00006 0.00001 -0.00007 -0.00006 -3.13720 D36 0.00222 -0.00001 0.00001 -0.00003 -0.00002 0.00220 D37 -0.00372 0.00004 0.00000 0.00007 0.00007 -0.00364 D38 3.13961 0.00006 0.00000 -0.00004 -0.00004 3.13957 D39 3.14012 -0.00001 0.00000 0.00003 0.00003 3.14015 D40 0.00026 0.00001 0.00000 -0.00008 -0.00008 0.00018 D41 0.00518 0.00007 0.00002 -0.00003 -0.00001 0.00517 D42 3.12953 0.00005 -0.00005 0.00006 0.00001 3.12954 D43 -3.13812 0.00005 0.00002 0.00008 0.00010 -3.13803 D44 -0.01378 0.00003 -0.00005 0.00017 0.00012 -0.01366 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002509 0.001800 NO RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-4.424956D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843127 -0.557024 0.755863 2 7 0 0.317013 0.157607 0.957556 3 6 0 1.287237 -0.014136 1.973077 4 6 0 2.610475 0.381008 1.698718 5 6 0 3.563928 0.237229 2.704142 6 6 0 3.238659 -0.292939 3.947212 7 6 0 1.930214 -0.685085 4.198549 8 6 0 0.953827 -0.545781 3.220538 9 1 0 -0.061442 -0.858920 3.406572 10 1 0 1.659886 -1.101978 5.161301 11 1 0 4.001461 -0.399394 4.708822 12 1 0 4.584920 0.541291 2.500989 13 6 0 2.999833 0.947855 0.356192 14 1 0 4.069770 1.152426 0.323028 15 1 0 2.771274 0.255756 -0.460461 16 1 0 2.488450 1.893425 0.139598 17 8 0 -1.250067 -1.419727 1.510257 18 6 0 -1.611103 -0.176085 -0.497978 19 1 0 -1.752974 -1.073468 -1.101558 20 1 0 -2.599435 0.181104 -0.204438 21 1 0 -1.124211 0.589649 -1.104101 22 1 0 0.572501 0.787190 0.214974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377425 0.000000 3 C 2.512925 1.414961 0.000000 4 C 3.700844 2.420579 1.407967 0.000000 5 C 4.883520 3.687732 2.404364 1.393063 0.000000 6 C 5.188008 4.204409 2.789801 2.429927 1.390000 7 C 4.422659 3.717067 2.411705 2.801512 2.398528 8 C 3.050212 2.453849 1.396412 2.432973 2.773518 9 H 2.780006 2.678476 2.141846 3.404898 3.852047 10 H 5.096071 4.589263 3.389254 3.884887 3.384742 11 H 6.254660 5.287477 3.872950 3.406552 2.148363 12 H 5.806502 4.554606 3.385544 2.137233 1.084504 13 C 4.146413 2.860709 2.544156 1.508406 2.517153 14 H 5.219782 3.933889 3.438898 2.148755 2.600609 15 H 3.899224 2.836160 2.863095 2.168778 3.262416 16 H 4.181374 2.897803 2.905743 2.175580 3.236747 17 O 1.216128 2.291113 2.937312 4.264030 5.229284 18 C 1.518887 2.438762 3.812180 4.791404 6.099619 19 H 2.131794 3.168649 4.451792 5.384862 6.668638 20 H 2.133454 3.139498 4.459362 5.550237 6.815426 21 H 2.203027 2.552296 3.955839 4.674099 6.050253 22 H 2.025703 1.006517 2.060072 2.553394 3.930274 6 7 8 9 10 6 C 0.000000 7 C 1.388876 0.000000 8 C 2.410901 1.388972 0.000000 9 H 3.391651 2.150382 1.078627 0.000000 10 H 2.149669 1.083405 2.138793 2.470045 0.000000 11 H 1.083167 2.152223 3.394775 4.291178 2.486229 12 H 2.144742 3.381298 3.858020 4.936533 4.281753 13 C 3.806840 4.309789 3.823816 4.684086 5.393175 14 H 3.989302 4.793100 4.581329 5.533595 5.856514 15 H 4.466217 4.826898 4.182742 4.921456 5.889213 16 H 4.454315 4.841015 4.218647 4.974985 5.905629 17 O 5.230398 4.228569 2.923352 2.307237 4.679627 18 C 6.579784 5.904014 4.532427 4.255963 6.601825 19 H 7.142528 6.465899 5.126961 4.819808 7.132449 20 H 7.179433 6.376072 4.988435 4.534584 6.969883 21 H 6.732708 6.250804 4.930511 4.855306 7.061732 22 H 4.712184 4.458682 3.309929 3.646623 5.405322 11 12 13 14 15 11 H 0.000000 12 H 2.469785 0.000000 13 C 4.665161 2.697767 0.000000 14 H 4.652741 2.319996 1.089823 0.000000 15 H 5.353884 3.484398 1.094606 1.761807 0.000000 16 H 5.331419 3.435058 1.096599 1.755933 1.766924 17 O 6.233013 6.234919 4.999896 6.027118 4.781439 18 C 7.659081 6.920920 4.822197 5.891631 4.403762 19 H 8.205390 7.466907 5.366560 6.394404 4.758851 20 H 8.249178 7.685313 5.679262 6.760176 5.377326 21 H 7.812861 6.752273 4.389591 5.415797 3.962393 22 H 5.775848 4.624483 2.436740 3.517949 2.360771 16 17 18 19 20 16 H 0.000000 17 O 5.179980 0.000000 18 C 4.636347 2.389561 0.000000 19 H 5.322838 2.682236 1.090748 0.000000 20 H 5.379310 2.706221 1.091123 1.759338 0.000000 21 H 4.037070 3.299742 1.091236 1.778007 1.775553 22 H 2.213662 3.141654 2.490848 3.256246 3.256443 21 22 21 H 0.000000 22 H 2.158196 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0650492 0.7675939 0.5710428 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.5423372507 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.49D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.53D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000180 0.000059 0.000121 Rot= 1.000000 0.000019 -0.000009 0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.728684957 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594787 0.000781411 0.000695463 2 7 0.000850129 -0.000792381 -0.000963870 3 6 -0.000044394 -0.000944501 -0.000104107 4 6 -0.000206903 0.000957993 0.000370022 5 6 -0.000000814 0.000001009 -0.000011029 6 6 -0.000006752 -0.000003123 0.000005576 7 6 0.000009444 0.000001378 0.000003662 8 6 -0.000002330 0.000003358 -0.000005509 9 1 0.000000204 0.000000922 0.000000932 10 1 -0.000000042 -0.000000858 -0.000001328 11 1 0.000002011 0.000001892 -0.000000609 12 1 -0.000000506 0.000000696 0.000001437 13 6 -0.000003358 0.000007867 -0.000000692 14 1 -0.000000396 -0.000002468 -0.000000405 15 1 0.000002242 -0.000000234 -0.000001001 16 1 -0.000000862 -0.000001211 -0.000000482 17 8 -0.000005144 -0.000004853 0.000004145 18 6 0.000013622 -0.000007331 0.000005102 19 1 -0.000004274 0.000000159 -0.000000348 20 1 -0.000004435 -0.000000104 -0.000000823 21 1 -0.000002817 0.000000646 0.000001014 22 1 0.000000160 -0.000000267 0.000002850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963870 RMS 0.000294672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001111963 RMS 0.000163794 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 18 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.80D-08 DEPred=-4.42D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.18D-03 DXMaxT set to 6.97D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00014 0.00218 0.00488 0.01430 0.01717 Eigenvalues --- 0.01892 0.01990 0.02149 0.02191 0.02243 Eigenvalues --- 0.02311 0.02361 0.02540 0.04388 0.06208 Eigenvalues --- 0.06374 0.06749 0.06892 0.12656 0.13151 Eigenvalues --- 0.14697 0.15415 0.15727 0.15750 0.15808 Eigenvalues --- 0.15919 0.16038 0.16180 0.16533 0.19536 Eigenvalues --- 0.20981 0.21855 0.22304 0.23347 0.23660 Eigenvalues --- 0.24394 0.27687 0.31949 0.32988 0.33607 Eigenvalues --- 0.34195 0.34422 0.34713 0.34743 0.35013 Eigenvalues --- 0.35483 0.35612 0.35633 0.36154 0.37983 Eigenvalues --- 0.39286 0.41542 0.42505 0.46957 0.47254 Eigenvalues --- 0.47434 0.47654 0.50860 0.897931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.54163285D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.40680 -0.26760 -0.13920 Iteration 1 RMS(Cart)= 0.00031095 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60296 -0.00000 -0.00002 0.00001 -0.00001 2.60295 R2 2.29815 0.00001 0.00002 -0.00001 0.00001 2.29816 R3 2.87028 -0.00001 -0.00005 0.00002 -0.00003 2.87025 R4 2.67389 0.00001 0.00005 -0.00002 0.00003 2.67391 R5 1.90204 -0.00000 -0.00000 -0.00001 -0.00001 1.90204 R6 2.66067 0.00000 -0.00000 0.00001 0.00001 2.66068 R7 2.63884 -0.00000 -0.00003 0.00001 -0.00001 2.63882 R8 2.63251 -0.00000 -0.00002 -0.00001 -0.00002 2.63248 R9 2.85047 0.00000 0.00001 0.00000 0.00001 2.85049 R10 2.62672 0.00000 0.00002 -0.00000 0.00002 2.62674 R11 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R12 2.62460 -0.00001 -0.00002 -0.00000 -0.00002 2.62458 R13 2.04689 0.00000 -0.00000 0.00000 0.00000 2.04689 R14 2.62478 0.00001 0.00000 0.00002 0.00002 2.62480 R15 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R16 2.03831 -0.00000 0.00003 -0.00003 0.00000 2.03831 R17 2.05947 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R18 2.06851 0.00000 0.00001 -0.00001 0.00001 2.06851 R19 2.07227 -0.00000 -0.00001 0.00000 -0.00001 2.07226 R20 2.06122 0.00000 0.00000 0.00001 0.00001 2.06123 R21 2.06192 0.00000 0.00000 0.00000 0.00001 2.06193 R22 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 A1 2.16403 0.00000 -0.00008 0.00010 0.00002 2.16404 A2 2.00051 -0.00000 0.00005 -0.00005 0.00001 2.00052 A3 2.11859 -0.00000 0.00003 -0.00005 -0.00002 2.11857 A4 2.23909 0.00003 -0.00021 0.00022 0.00001 2.23910 A5 2.01560 0.00008 0.00014 -0.00014 -0.00000 2.01560 A6 2.01681 -0.00003 0.00003 -0.00006 -0.00003 2.01678 A7 2.06066 0.00000 0.00008 -0.00008 -0.00000 2.06066 A8 2.12192 0.00000 -0.00009 0.00009 0.00000 2.12192 A9 2.10055 -0.00000 0.00001 -0.00001 -0.00000 2.10055 A10 2.06421 0.00000 -0.00003 0.00003 0.00000 2.06421 A11 2.11939 -0.00000 0.00001 -0.00001 0.00000 2.11939 A12 2.09958 -0.00000 0.00001 -0.00001 -0.00000 2.09958 A13 2.12310 0.00000 0.00001 -0.00001 0.00000 2.12310 A14 2.07169 0.00000 0.00000 0.00001 0.00002 2.07171 A15 2.08836 -0.00000 -0.00002 -0.00000 -0.00002 2.08834 A16 2.08287 -0.00000 0.00001 -0.00001 -0.00000 2.08286 A17 2.09613 -0.00000 -0.00002 -0.00000 -0.00002 2.09611 A18 2.10419 0.00000 0.00001 0.00002 0.00002 2.10421 A19 2.10193 -0.00000 -0.00004 0.00004 -0.00000 2.10192 A20 2.09963 0.00000 0.00003 -0.00001 0.00002 2.09965 A21 2.08163 -0.00000 0.00001 -0.00003 -0.00001 2.08162 A22 2.09366 0.00000 0.00003 -0.00003 0.00000 2.09366 A23 2.08213 -0.00000 -0.00008 0.00008 -0.00001 2.08213 A24 2.10727 -0.00000 0.00005 -0.00005 0.00000 2.10727 A25 1.92948 -0.00000 0.00000 -0.00003 -0.00002 1.92945 A26 1.95252 0.00000 0.00003 -0.00002 0.00001 1.95253 A27 1.96001 0.00000 -0.00004 0.00005 0.00001 1.96002 A28 1.87651 -0.00000 -0.00005 0.00001 -0.00005 1.87647 A29 1.86498 0.00000 0.00005 -0.00001 0.00004 1.86502 A30 1.87598 -0.00000 0.00001 -0.00000 0.00001 1.87599 A31 1.89254 0.00000 0.00003 0.00000 0.00003 1.89258 A32 1.89442 0.00000 0.00001 -0.00000 0.00000 1.89443 A33 1.99206 0.00000 -0.00002 0.00004 0.00003 1.99209 A34 1.87589 -0.00000 -0.00002 -0.00004 -0.00005 1.87583 A35 1.90497 -0.00000 -0.00002 0.00000 -0.00001 1.90496 A36 1.90061 -0.00000 0.00001 -0.00002 -0.00001 1.90060 D1 0.08778 -0.00030 0.00044 -0.00021 0.00023 0.08800 D2 3.05688 0.00031 0.00017 -0.00007 0.00010 3.05699 D3 -3.06531 -0.00030 0.00039 -0.00011 0.00028 -3.06503 D4 -0.09620 0.00031 0.00012 0.00004 0.00016 -0.09604 D5 2.16898 0.00000 -0.00067 -0.00026 -0.00094 2.16805 D6 -2.08137 -0.00000 -0.00067 -0.00031 -0.00098 -2.08235 D7 0.04170 -0.00000 -0.00066 -0.00030 -0.00097 0.04073 D8 -0.98377 0.00000 -0.00072 -0.00016 -0.00089 -0.98466 D9 1.04906 -0.00000 -0.00072 -0.00021 -0.00093 1.04813 D10 -3.11106 -0.00000 -0.00071 -0.00020 -0.00092 -3.11197 D11 2.67035 0.00111 0.00000 0.00000 0.00000 2.67035 D12 -0.48266 0.00074 0.00013 -0.00011 0.00001 -0.48265 D13 -0.29865 0.00049 0.00026 -0.00013 0.00012 -0.29853 D14 2.83152 0.00012 0.00038 -0.00025 0.00013 2.83165 D15 3.12082 -0.00020 0.00015 -0.00007 0.00008 3.12091 D16 -0.01993 -0.00021 0.00020 -0.00009 0.00010 -0.01982 D17 -0.00949 0.00017 0.00003 0.00005 0.00007 -0.00942 D18 3.13294 0.00016 0.00007 0.00002 0.00009 3.13304 D19 -3.12839 0.00021 -0.00012 0.00004 -0.00008 -3.12848 D20 0.03018 0.00023 -0.00023 0.00016 -0.00008 0.03010 D21 0.00152 -0.00018 0.00001 -0.00008 -0.00007 0.00145 D22 -3.12309 -0.00016 -0.00010 0.00004 -0.00007 -3.12316 D23 0.01116 -0.00007 -0.00003 -0.00000 -0.00003 0.01112 D24 -3.13945 -0.00004 0.00001 0.00001 0.00001 -3.13943 D25 -3.13127 -0.00005 -0.00008 0.00002 -0.00005 -3.13132 D26 0.00131 -0.00003 -0.00004 0.00003 -0.00001 0.00131 D27 -3.09864 0.00001 0.00005 -0.00024 -0.00019 -3.09883 D28 -1.00788 0.00001 0.00001 -0.00026 -0.00026 -1.00813 D29 1.10343 0.00001 0.00001 -0.00024 -0.00023 1.10320 D30 0.04381 -0.00001 0.00010 -0.00027 -0.00017 0.04364 D31 2.13458 -0.00001 0.00005 -0.00029 -0.00024 2.13434 D32 -2.03730 -0.00001 0.00006 -0.00027 -0.00021 -2.03751 D33 -0.00470 -0.00004 0.00000 -0.00001 -0.00000 -0.00471 D34 3.13470 0.00001 0.00002 -0.00000 0.00002 3.13471 D35 -3.13720 -0.00006 -0.00004 -0.00002 -0.00005 -3.13725 D36 0.00220 -0.00001 -0.00002 -0.00001 -0.00003 0.00217 D37 -0.00364 0.00003 0.00003 -0.00002 0.00000 -0.00364 D38 3.13957 0.00006 -0.00002 0.00001 -0.00001 3.13956 D39 3.14015 -0.00001 0.00001 -0.00003 -0.00002 3.14013 D40 0.00018 0.00001 -0.00004 0.00001 -0.00003 0.00015 D41 0.00517 0.00007 -0.00003 0.00007 0.00003 0.00520 D42 3.12954 0.00005 0.00008 -0.00005 0.00003 3.12957 D43 -3.13803 0.00005 0.00001 0.00003 0.00005 -3.13798 D44 -0.01366 0.00003 0.00013 -0.00008 0.00004 -0.01362 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001628 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-3.473885D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3774 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2161 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5189 -DE/DX = 0.0 ! ! R4 R(2,3) 1.415 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0065 -DE/DX = 0.0 ! ! R6 R(3,4) 1.408 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3964 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5084 -DE/DX = 0.0 ! ! R10 R(5,6) 1.39 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3889 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0832 -DE/DX = 0.0 ! ! R14 R(7,8) 1.389 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0834 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0786 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0898 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0946 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0907 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0911 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.9895 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.621 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.3862 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.2901 -DE/DX = 0.0 ! ! A5 A(1,2,22) 115.4856 -DE/DX = 0.0001 ! ! A6 A(3,2,22) 115.5547 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0674 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.5768 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.3526 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.2706 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.4323 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.2971 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6447 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.6992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6541 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.3394 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.0992 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.5612 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.4315 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.2998 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.2686 -DE/DX = 0.0 ! ! A22 A(3,8,7) 119.9579 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2973 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.7375 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.5509 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.8711 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.3 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5163 -DE/DX = 0.0 ! ! A29 A(14,13,16) 106.8554 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.4857 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.4348 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5424 -DE/DX = 0.0 ! ! A33 A(1,18,21) 114.1365 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4804 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.1466 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.897 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 5.0292 -DE/DX = -0.0003 ! ! D2 D(17,1,2,22) 175.1465 -DE/DX = 0.0003 ! ! D3 D(18,1,2,3) -175.6291 -DE/DX = -0.0003 ! ! D4 D(18,1,2,22) -5.5119 -DE/DX = 0.0003 ! ! D5 D(2,1,18,19) 124.2736 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -119.2538 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 2.389 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -56.3659 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 60.1067 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -178.2504 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 153.0 -DE/DX = 0.0011 ! ! D12 D(1,2,3,8) -27.6545 -DE/DX = 0.0007 ! ! D13 D(22,2,3,4) -17.1115 -DE/DX = 0.0005 ! ! D14 D(22,2,3,8) 162.234 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) 178.8099 -DE/DX = -0.0002 ! ! D16 D(2,3,4,13) -1.1417 -DE/DX = -0.0002 ! ! D17 D(8,3,4,5) -0.5439 -DE/DX = 0.0002 ! ! D18 D(8,3,4,13) 179.5045 -DE/DX = 0.0002 ! ! D19 D(2,3,8,7) -179.2436 -DE/DX = 0.0002 ! ! D20 D(2,3,8,9) 1.7292 -DE/DX = 0.0002 ! ! D21 D(4,3,8,7) 0.0871 -DE/DX = -0.0002 ! ! D22 D(4,3,8,9) -178.9401 -DE/DX = -0.0002 ! ! D23 D(3,4,5,6) 0.6393 -DE/DX = -0.0001 ! ! D24 D(3,4,5,12) -179.877 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -179.4085 -DE/DX = -0.0001 ! ! D26 D(13,4,5,12) 0.0752 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) -177.539 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -57.7471 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 63.222 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 2.5103 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 122.3022 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -116.7287 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.2695 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) 179.6048 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -179.7483 -DE/DX = -0.0001 ! ! D36 D(12,5,6,11) 0.126 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.2087 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) 179.8842 -DE/DX = 0.0001 ! ! D39 D(11,6,7,8) 179.9176 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.0105 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.2963 -DE/DX = 0.0001 ! ! D42 D(6,7,8,9) 179.3093 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -179.7957 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) -0.7827 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02720391 RMS(Int)= 0.01152305 Iteration 2 RMS(Cart)= 0.00061523 RMS(Int)= 0.01151699 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.01151699 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01151699 Iteration 1 RMS(Cart)= 0.01483860 RMS(Int)= 0.00631874 Iteration 2 RMS(Cart)= 0.00812174 RMS(Int)= 0.00705797 Iteration 3 RMS(Cart)= 0.00445113 RMS(Int)= 0.00797756 Iteration 4 RMS(Cart)= 0.00244116 RMS(Int)= 0.00858834 Iteration 5 RMS(Cart)= 0.00133934 RMS(Int)= 0.00894846 Iteration 6 RMS(Cart)= 0.00073498 RMS(Int)= 0.00915265 Iteration 7 RMS(Cart)= 0.00040338 RMS(Int)= 0.00926654 Iteration 8 RMS(Cart)= 0.00022140 RMS(Int)= 0.00932958 Iteration 9 RMS(Cart)= 0.00012152 RMS(Int)= 0.00936434 Iteration 10 RMS(Cart)= 0.00006670 RMS(Int)= 0.00938346 Iteration 11 RMS(Cart)= 0.00003661 RMS(Int)= 0.00939398 Iteration 12 RMS(Cart)= 0.00002010 RMS(Int)= 0.00939975 Iteration 13 RMS(Cart)= 0.00001103 RMS(Int)= 0.00940292 Iteration 14 RMS(Cart)= 0.00000605 RMS(Int)= 0.00940466 Iteration 15 RMS(Cart)= 0.00000332 RMS(Int)= 0.00940562 Iteration 16 RMS(Cart)= 0.00000182 RMS(Int)= 0.00940614 Iteration 17 RMS(Cart)= 0.00000100 RMS(Int)= 0.00940643 Iteration 18 RMS(Cart)= 0.00000055 RMS(Int)= 0.00940659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864441 -0.545762 0.768694 2 7 0 0.349665 0.089152 0.914308 3 6 0 1.312430 -0.077411 1.937785 4 6 0 2.624166 0.373130 1.693384 5 6 0 3.561698 0.266042 2.718210 6 6 0 3.230446 -0.271190 3.956410 7 6 0 1.930181 -0.702095 4.184784 8 6 0 0.969357 -0.599594 3.186884 9 1 0 -0.040768 -0.937143 3.357827 10 1 0 1.653114 -1.117915 5.146083 11 1 0 3.980728 -0.347227 4.734013 12 1 0 4.574633 0.607796 2.535234 13 6 0 3.018801 0.957732 0.360023 14 1 0 4.079976 1.206220 0.350215 15 1 0 2.836672 0.258061 -0.461959 16 1 0 2.473647 1.881851 0.133137 17 8 0 -1.313378 -1.346604 1.566655 18 6 0 -1.635145 -0.158225 -0.481430 19 1 0 -1.856618 -1.065652 -1.045333 20 1 0 -2.587683 0.280959 -0.179660 21 1 0 -1.110098 0.546518 -1.128785 22 1 0 0.619705 0.701358 0.162374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377814 0.000000 3 C 2.514935 1.414979 0.000000 4 C 3.724218 2.420942 1.408322 0.000000 5 C 4.904115 3.688158 2.405458 1.393091 0.000000 6 C 5.196636 4.205131 2.791269 2.429817 1.389779 7 C 4.416336 3.717541 2.412644 2.800857 2.397911 8 C 3.035352 2.454178 1.396647 2.432105 2.772943 9 H 2.745037 2.678900 2.141683 3.404271 3.851561 10 H 5.082025 4.589543 3.389969 3.884237 3.384169 11 H 6.264091 5.288212 3.874468 3.406553 2.148289 12 H 5.833942 4.554859 3.386505 2.137311 1.084580 13 C 4.184146 2.861110 2.544122 1.508425 2.516787 14 H 5.262302 3.934624 3.439098 2.148842 2.599990 15 H 3.982320 2.847428 2.862626 2.168848 3.261779 16 H 4.176131 2.887092 2.905837 2.175607 3.236866 17 O 1.216402 2.291869 2.939976 4.298582 5.262421 18 C 1.518874 2.439006 3.814097 4.811849 6.117588 19 H 2.131993 3.168825 4.463012 5.445006 6.730216 20 H 2.133636 3.140314 4.452290 5.538968 6.797997 21 H 2.203145 2.552317 3.957497 4.683955 6.058360 22 H 2.031162 1.006540 2.058745 2.543538 3.921367 6 7 8 9 10 6 C 0.000000 7 C 1.388712 0.000000 8 C 2.410921 1.389062 0.000000 9 H 3.391553 2.150289 1.078662 0.000000 10 H 2.149474 1.083406 2.138841 2.469772 0.000000 11 H 1.083223 2.152284 3.394945 4.291191 2.486272 12 H 2.144574 3.380822 3.857519 4.936134 4.281341 13 C 3.806447 4.309166 3.823170 4.683838 5.392567 14 H 3.988619 4.792411 4.580787 5.533558 5.855904 15 H 4.467343 4.830719 4.187660 4.929395 5.894426 16 H 4.452612 4.836112 4.212581 4.966653 5.899280 17 O 5.245358 4.217899 2.897248 2.235060 4.654534 18 C 6.586438 5.897533 4.520483 4.229498 6.588062 19 H 7.178218 6.467313 5.110284 4.764624 7.117203 20 H 7.159788 6.358134 4.976096 4.525966 6.950162 21 H 6.735590 6.247908 4.925719 4.845040 7.055469 22 H 4.707071 4.457219 3.310950 3.651278 5.405094 11 12 13 14 15 11 H 0.000000 12 H 2.469701 0.000000 13 C 4.664762 2.697148 0.000000 14 H 4.651960 2.318858 1.089924 0.000000 15 H 5.354752 3.482239 1.094699 1.761941 0.000000 16 H 5.329929 3.436194 1.096662 1.756102 1.767093 17 O 6.249678 6.279052 5.053089 6.089738 4.890107 18 C 7.666460 6.946106 4.859282 5.934303 4.491193 19 H 8.245701 7.548634 5.462492 6.507849 4.911162 20 H 8.226957 7.666566 5.672914 6.752374 5.431744 21 H 7.815862 6.763502 4.408340 5.436866 4.013086 22 H 5.770258 4.613097 2.420837 3.501948 2.345473 16 17 18 19 20 16 H 0.000000 17 O 5.178751 0.000000 18 C 4.628366 2.389651 0.000000 19 H 5.369149 2.682633 1.091082 0.000000 20 H 5.317684 2.705998 1.091456 1.759888 0.000000 21 H 4.027256 3.300096 1.091515 1.778581 1.776124 22 H 2.198072 3.146897 2.497542 3.273081 3.252855 21 22 21 H 0.000000 22 H 2.164091 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0673487 0.7663341 0.5672873 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.3361374907 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.26D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.38D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.009974 -0.000568 0.003751 Rot= 0.999994 0.001421 -0.001183 0.002953 Ang= 0.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.728844195 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322848 0.001779876 -0.000015289 2 7 0.001118906 -0.002313536 -0.000188484 3 6 -0.001770178 0.004085688 0.001800877 4 6 0.000193185 -0.000486045 -0.000575900 5 6 -0.000084175 -0.000338186 -0.000399497 6 6 0.000089873 0.000159810 0.000441812 7 6 0.000286243 0.000078566 -0.000362243 8 6 0.000212621 -0.002015178 0.000586175 9 1 0.000383314 0.000139251 -0.000056169 10 1 -0.000059111 0.000015402 -0.000009903 11 1 0.000016421 -0.000021466 -0.000042984 12 1 -0.000078337 0.000016190 -0.000038010 13 6 -0.000006062 -0.000042859 -0.000036844 14 1 -0.000097592 -0.000032516 -0.000056560 15 1 0.000076341 0.000038315 -0.000083071 16 1 0.000020923 0.000049093 0.000031820 17 8 -0.000304886 -0.000339042 -0.000580288 18 6 -0.000039222 -0.000062065 -0.000112572 19 1 0.000041680 0.000216506 0.000046316 20 1 0.000163294 -0.000104006 -0.000027946 21 1 -0.000066518 -0.000190646 0.000078091 22 1 -0.000419566 -0.000633152 -0.000399329 ------------------------------------------------------------------- Cartesian Forces: Max 0.004085688 RMS 0.000782574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002566468 RMS 0.000526563 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 19 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00014 0.00218 0.00495 0.01430 0.01718 Eigenvalues --- 0.01893 0.01992 0.02149 0.02191 0.02243 Eigenvalues --- 0.02311 0.02361 0.02541 0.04388 0.06209 Eigenvalues --- 0.06374 0.06749 0.06893 0.12667 0.13209 Eigenvalues --- 0.14721 0.15419 0.15726 0.15750 0.15808 Eigenvalues --- 0.15920 0.16040 0.16182 0.16533 0.19529 Eigenvalues --- 0.20978 0.21855 0.22297 0.23344 0.23659 Eigenvalues --- 0.24395 0.27684 0.31951 0.32987 0.33605 Eigenvalues --- 0.34195 0.34422 0.34711 0.34743 0.35013 Eigenvalues --- 0.35483 0.35612 0.35633 0.36152 0.37990 Eigenvalues --- 0.39267 0.41538 0.42496 0.46957 0.47255 Eigenvalues --- 0.47435 0.47654 0.50866 0.897931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.30732387D-04 EMin= 1.40383727D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02956151 RMS(Int)= 0.00047299 Iteration 2 RMS(Cart)= 0.00065599 RMS(Int)= 0.00008796 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008796 Iteration 1 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000385 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000415 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60369 -0.00064 0.00000 -0.00196 -0.00196 2.60173 R2 2.29867 -0.00005 0.00000 0.00027 0.00027 2.29894 R3 2.87026 -0.00007 0.00000 0.00069 0.00069 2.87094 R4 2.67392 0.00012 0.00000 -0.00263 -0.00263 2.67129 R5 1.90208 -0.00020 0.00000 -0.00054 -0.00054 1.90155 R6 2.66134 0.00001 0.00000 0.00197 0.00201 2.66335 R7 2.63928 0.00078 0.00000 0.00104 0.00108 2.64036 R8 2.63256 -0.00026 0.00000 -0.00116 -0.00116 2.63141 R9 2.85051 0.00013 0.00000 0.00040 0.00040 2.85091 R10 2.62630 0.00011 0.00000 0.00075 0.00071 2.62701 R11 2.04956 -0.00006 0.00000 -0.00010 -0.00010 2.04945 R12 2.62429 0.00003 0.00000 -0.00055 -0.00060 2.62369 R13 2.04699 -0.00002 0.00000 -0.00019 -0.00019 2.04681 R14 2.62495 0.00008 0.00000 0.00056 0.00056 2.62551 R15 2.04734 0.00000 0.00000 0.00010 0.00010 2.04744 R16 2.03838 -0.00041 0.00000 -0.00100 -0.00100 2.03738 R17 2.05966 -0.00010 0.00000 -0.00031 -0.00031 2.05935 R18 2.06868 0.00003 0.00000 0.00052 0.00052 2.06920 R19 2.07239 0.00002 0.00000 -0.00015 -0.00015 2.07224 R20 2.06185 -0.00021 0.00000 -0.00061 -0.00061 2.06124 R21 2.06255 -0.00019 0.00000 -0.00069 -0.00069 2.06186 R22 2.06266 -0.00020 0.00000 -0.00047 -0.00047 2.06219 A1 2.16430 0.00095 0.00000 0.00363 0.00363 2.16793 A2 2.00043 -0.00049 0.00000 -0.00131 -0.00131 1.99912 A3 2.11839 -0.00046 0.00000 -0.00228 -0.00228 2.11611 A4 2.24179 0.00257 0.00000 0.01282 0.01273 2.25452 A5 2.02387 -0.00190 0.00000 -0.01219 -0.01227 2.01160 A6 2.01463 -0.00065 0.00000 -0.00246 -0.00255 2.01208 A7 2.06072 -0.00221 0.00000 -0.00635 -0.00682 2.05390 A8 2.12207 0.00235 0.00000 0.00885 0.00838 2.13046 A9 2.09857 -0.00009 0.00000 0.00050 0.00020 2.09877 A10 2.06528 0.00015 0.00000 -0.00003 0.00005 2.06532 A11 2.11889 -0.00011 0.00000 0.00124 0.00121 2.12010 A12 2.09902 -0.00004 0.00000 -0.00122 -0.00125 2.09776 A13 2.12319 0.00011 0.00000 0.00061 0.00061 2.12379 A14 2.07168 -0.00012 0.00000 -0.00059 -0.00059 2.07109 A15 2.08831 0.00000 0.00000 -0.00003 -0.00002 2.08828 A16 2.08246 -0.00013 0.00000 -0.00105 -0.00111 2.08135 A17 2.09626 0.00004 0.00000 0.00039 0.00041 2.09666 A18 2.10446 0.00010 0.00000 0.00069 0.00071 2.10517 A19 2.10205 0.00026 0.00000 0.00220 0.00218 2.10423 A20 2.09955 -0.00007 0.00000 -0.00025 -0.00024 2.09931 A21 2.08158 -0.00019 0.00000 -0.00194 -0.00193 2.07964 A22 2.09460 -0.00030 0.00000 -0.00179 -0.00173 2.09288 A23 2.08147 0.00016 0.00000 -0.00007 -0.00011 2.08136 A24 2.10693 0.00014 0.00000 0.00196 0.00192 2.10885 A25 1.92947 0.00003 0.00000 -0.00039 -0.00039 1.92908 A26 1.95250 0.00016 0.00000 0.00195 0.00195 1.95445 A27 1.95995 -0.00005 0.00000 -0.00022 -0.00022 1.95973 A28 1.87648 -0.00011 0.00000 -0.00241 -0.00241 1.87407 A29 1.86504 -0.00003 0.00000 -0.00011 -0.00011 1.86493 A30 1.87605 -0.00001 0.00000 0.00102 0.00102 1.87707 A31 1.89250 0.00009 0.00000 -0.00016 -0.00016 1.89234 A32 1.89435 -0.00003 0.00000 -0.00029 -0.00029 1.89406 A33 1.99193 -0.00001 0.00000 0.00096 0.00096 1.99289 A34 1.87591 -0.00002 0.00000 0.00020 0.00020 1.87610 A35 1.90509 -0.00008 0.00000 -0.00095 -0.00095 1.90413 A36 1.90073 0.00005 0.00000 0.00022 0.00022 1.90095 D1 0.04476 -0.00024 0.00000 0.01362 0.01357 0.05833 D2 3.10026 -0.00019 0.00000 -0.01384 -0.01380 3.08646 D3 -3.10827 -0.00002 0.00000 0.01715 0.01711 -3.09117 D4 -0.05277 0.00003 0.00000 -0.01031 -0.01027 -0.06304 D5 2.16805 -0.00012 0.00000 -0.00265 -0.00265 2.16540 D6 -2.08235 -0.00011 0.00000 -0.00266 -0.00266 -2.08501 D7 0.04073 -0.00008 0.00000 -0.00195 -0.00195 0.03878 D8 -0.98466 0.00010 0.00000 0.00082 0.00082 -0.98384 D9 1.04813 0.00011 0.00000 0.00081 0.00081 1.04894 D10 -3.11197 0.00014 0.00000 0.00152 0.00152 -3.11046 D11 2.82743 -0.00019 0.00000 0.00000 -0.00000 2.82743 D12 -0.37876 0.00081 0.00000 0.05330 0.05331 -0.32545 D13 -0.22845 -0.00019 0.00000 0.02775 0.02778 -0.20067 D14 2.84854 0.00081 0.00000 0.08105 0.08109 2.92964 D15 3.09272 0.00071 0.00000 0.03153 0.03130 3.12402 D16 -0.05002 0.00069 0.00000 0.03315 0.03294 -0.01708 D17 0.01482 -0.00037 0.00000 -0.02135 -0.02132 -0.00650 D18 -3.12792 -0.00039 0.00000 -0.01974 -0.01968 3.13558 D19 -3.09918 -0.00051 0.00000 -0.02964 -0.02985 -3.12904 D20 0.06257 -0.00058 0.00000 -0.03472 -0.03488 0.02768 D21 -0.02357 0.00044 0.00000 0.02456 0.02456 0.00099 D22 3.13818 0.00037 0.00000 0.01948 0.01953 -3.12548 D23 0.00200 0.00006 0.00000 0.00570 0.00564 0.00764 D24 3.13767 0.00008 0.00000 0.00502 0.00501 -3.14051 D25 -3.13846 0.00008 0.00000 0.00410 0.00402 -3.13444 D26 -0.00279 0.00010 0.00000 0.00342 0.00339 0.00060 D27 -3.09781 0.00001 0.00000 -0.01279 -0.01280 -3.11061 D28 -1.00711 0.00000 0.00000 -0.01481 -0.01483 -1.02193 D29 1.10423 0.00006 0.00000 -0.01224 -0.01226 1.09198 D30 0.04261 -0.00001 0.00000 -0.01115 -0.01113 0.03148 D31 2.13331 -0.00002 0.00000 -0.01317 -0.01315 2.12016 D32 -2.03853 0.00004 0.00000 -0.01060 -0.01058 -2.04912 D33 -0.01007 0.00018 0.00000 0.00690 0.00692 -0.00315 D34 3.13613 0.00001 0.00000 0.00036 0.00039 3.13652 D35 3.13750 0.00016 0.00000 0.00759 0.00757 -3.13812 D36 0.00052 -0.00001 0.00000 0.00105 0.00103 0.00155 D37 0.00129 -0.00013 0.00000 -0.00395 -0.00392 -0.00262 D38 -3.13516 -0.00017 0.00000 -0.00804 -0.00805 3.13997 D39 3.13825 0.00005 0.00000 0.00262 0.00265 3.14090 D40 0.00180 0.00001 0.00000 -0.00147 -0.00148 0.00031 D41 0.01541 -0.00018 0.00000 -0.01171 -0.01175 0.00366 D42 3.13655 -0.00011 0.00000 -0.00659 -0.00666 3.12988 D43 -3.13127 -0.00014 0.00000 -0.00766 -0.00766 -3.13892 D44 -0.01013 -0.00007 0.00000 -0.00253 -0.00257 -0.01270 Item Value Threshold Converged? Maximum Force 0.002569 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.100792 0.001800 NO RMS Displacement 0.029639 0.001200 NO Predicted change in Energy=-1.686496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879202 -0.524240 0.780285 2 7 0 0.341262 0.095158 0.929729 3 6 0 1.297999 -0.053701 1.959644 4 6 0 2.612577 0.383290 1.700234 5 6 0 3.560995 0.262719 2.712640 6 6 0 3.241370 -0.280683 3.951627 7 6 0 1.943000 -0.711418 4.189002 8 6 0 0.970237 -0.599627 3.203330 9 1 0 -0.036636 -0.942562 3.379338 10 1 0 1.675951 -1.138904 5.148074 11 1 0 4.000251 -0.366834 4.719635 12 1 0 4.573995 0.598258 2.519156 13 6 0 2.998571 0.969779 0.364936 14 1 0 4.059663 1.217566 0.348752 15 1 0 2.813127 0.271946 -0.458233 16 1 0 2.452704 1.894724 0.143590 17 8 0 -1.359852 -1.293267 1.591185 18 6 0 -1.616134 -0.166091 -0.499068 19 1 0 -1.838735 -1.087788 -1.038215 20 1 0 -2.567927 0.296248 -0.232970 21 1 0 -1.066771 0.508899 -1.157438 22 1 0 0.630644 0.666529 0.153623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376778 0.000000 3 C 2.520417 1.413588 0.000000 4 C 3.723229 2.415693 1.409386 0.000000 5 C 4.905981 3.684227 2.405883 1.392480 0.000000 6 C 5.205367 4.205206 2.792169 2.430022 1.390156 7 C 4.429358 3.720080 2.412189 2.800123 2.397185 8 C 3.049140 2.459186 1.397218 2.433661 2.774246 9 H 2.764053 2.687053 2.141695 3.405232 3.852290 10 H 5.097470 4.593336 3.389188 3.883548 3.383678 11 H 6.273143 5.288197 3.875277 3.406627 2.148793 12 H 5.832755 4.549223 3.386777 2.136354 1.084524 13 C 4.176329 2.853988 2.546085 1.508636 2.515545 14 H 5.254759 3.927320 3.440622 2.148623 2.597763 15 H 3.975064 2.840390 2.871897 2.170622 3.257887 16 H 4.166337 2.883512 2.903059 2.175576 3.239100 17 O 1.216547 2.293258 2.955750 4.313111 5.281428 18 C 1.519238 2.437439 3.814455 4.797994 6.107504 19 H 2.131955 3.166157 4.460448 5.429305 6.711920 20 H 2.133466 3.139376 4.458184 5.530143 6.800105 21 H 2.203935 2.551471 3.952829 4.660437 6.037742 22 H 2.022441 1.006254 2.055677 2.529880 3.911341 6 7 8 9 10 6 C 0.000000 7 C 1.388397 0.000000 8 C 2.412410 1.389358 0.000000 9 H 3.392776 2.151266 1.078136 0.000000 10 H 2.149086 1.083456 2.137962 2.469804 0.000000 11 H 1.083125 2.152346 3.396228 4.292356 2.486368 12 H 2.144854 3.380203 3.858769 4.936797 4.281075 13 C 3.806173 4.308612 3.825396 4.685739 5.392056 14 H 3.986861 4.790487 4.582070 5.534463 5.853933 15 H 4.464936 4.829175 4.190815 4.931849 5.891888 16 H 4.455955 4.839126 4.216812 4.971627 5.903482 17 O 5.269559 4.242173 2.917098 2.251973 4.678823 18 C 6.589170 5.911246 4.537072 4.259079 6.608661 19 H 7.166409 6.462738 5.110708 4.773199 7.115181 20 H 7.182732 6.396694 5.012919 4.581577 7.001842 21 H 6.729492 6.255583 4.939082 4.873423 7.070874 22 H 4.705097 4.461536 3.319516 3.666016 5.412651 11 12 13 14 15 11 H 0.000000 12 H 2.470363 0.000000 13 C 4.664043 2.694560 0.000000 14 H 4.649567 2.314895 1.089760 0.000000 15 H 5.350479 3.474476 1.094974 1.760475 0.000000 16 H 5.333829 3.438607 1.096580 1.755834 1.767910 17 O 6.275045 6.296788 5.061710 6.100743 4.905483 18 C 7.669351 6.929041 4.830342 5.903217 4.451056 19 H 8.232034 7.524677 5.440767 6.483011 4.881094 20 H 8.252814 7.659795 5.638886 6.716560 5.385822 21 H 7.809073 6.733764 4.365437 5.389911 3.949512 22 H 5.768064 4.598960 2.396600 3.478490 2.300717 16 17 18 19 20 16 H 0.000000 17 O 5.176331 0.000000 18 C 4.606019 2.388591 0.000000 19 H 5.358031 2.680540 1.090760 0.000000 20 H 5.282391 2.704357 1.091089 1.759459 0.000000 21 H 3.999986 3.299792 1.091266 1.777513 1.775762 22 H 2.197378 3.141569 2.483399 3.255140 3.243057 21 22 21 H 0.000000 22 H 2.150569 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0674461 0.7655190 0.5659537 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.1502337875 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.28D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.95D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.015644 0.020735 0.014293 Rot= 0.999997 0.000379 -0.000880 0.002126 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.729003497 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409092 0.000522907 0.000428074 2 7 0.000455576 -0.000620775 -0.000671797 3 6 0.000119836 -0.000493930 -0.000006516 4 6 -0.000208123 0.000589835 0.000281727 5 6 0.000022743 -0.000024531 -0.000026319 6 6 -0.000019696 0.000017790 -0.000022463 7 6 -0.000084206 -0.000046136 0.000066327 8 6 0.000091666 -0.000018080 -0.000237682 9 1 -0.000160693 0.000010552 0.000003527 10 1 0.000007798 -0.000010341 -0.000002162 11 1 -0.000005083 0.000004597 0.000007227 12 1 -0.000008577 0.000001575 0.000004901 13 6 -0.000016734 0.000094323 0.000016811 14 1 0.000001240 -0.000032397 -0.000000191 15 1 0.000020331 -0.000008710 -0.000020736 16 1 -0.000013778 -0.000039706 -0.000000204 17 8 0.000195523 0.000055556 0.000155848 18 6 0.000060222 -0.000024467 0.000020883 19 1 -0.000018132 0.000010318 0.000000409 20 1 -0.000027570 0.000001266 -0.000005310 21 1 -0.000010391 0.000004631 0.000010330 22 1 0.000007141 0.000005723 -0.000002684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671797 RMS 0.000198113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748414 RMS 0.000167908 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 19 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.59D-04 DEPred=-1.69D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.1730D+00 4.1315D-01 Trust test= 9.45D-01 RLast= 1.38D-01 DXMaxT set to 6.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00218 0.00495 0.01431 0.01716 Eigenvalues --- 0.01888 0.01942 0.02149 0.02193 0.02243 Eigenvalues --- 0.02305 0.02360 0.02538 0.04389 0.06205 Eigenvalues --- 0.06371 0.06749 0.06892 0.12666 0.13196 Eigenvalues --- 0.14702 0.15427 0.15726 0.15751 0.15809 Eigenvalues --- 0.15920 0.16040 0.16183 0.16534 0.19559 Eigenvalues --- 0.20977 0.21907 0.22307 0.23351 0.23688 Eigenvalues --- 0.24489 0.28151 0.31952 0.32985 0.33626 Eigenvalues --- 0.34197 0.34443 0.34713 0.34739 0.35026 Eigenvalues --- 0.35483 0.35612 0.35635 0.36170 0.37992 Eigenvalues --- 0.40143 0.41552 0.42683 0.46972 0.47270 Eigenvalues --- 0.47496 0.47654 0.52318 0.897901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.84720188D-06 EMin= 1.40375109D-04 Quartic linear search produced a step of -0.03941. Iteration 1 RMS(Cart)= 0.00443355 RMS(Int)= 0.00001793 Iteration 2 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60173 -0.00014 0.00008 -0.00011 -0.00003 2.60170 R2 2.29894 -0.00001 -0.00001 0.00001 -0.00000 2.29894 R3 2.87094 -0.00002 -0.00003 -0.00016 -0.00019 2.87076 R4 2.67129 -0.00013 0.00010 0.00002 0.00012 2.67141 R5 1.90155 0.00001 0.00002 -0.00001 0.00001 1.90155 R6 2.66335 -0.00010 -0.00008 -0.00027 -0.00035 2.66301 R7 2.64036 -0.00016 -0.00004 -0.00008 -0.00013 2.64023 R8 2.63141 0.00001 0.00005 0.00001 0.00005 2.63146 R9 2.85091 0.00001 -0.00002 0.00003 0.00002 2.85093 R10 2.62701 0.00006 -0.00003 0.00005 0.00003 2.62704 R11 2.04945 -0.00001 0.00000 -0.00002 -0.00002 2.04943 R12 2.62369 0.00003 0.00002 0.00008 0.00011 2.62380 R13 2.04681 0.00000 0.00001 0.00000 0.00001 2.04682 R14 2.62551 -0.00005 -0.00002 -0.00009 -0.00011 2.62540 R15 2.04744 0.00000 -0.00000 -0.00001 -0.00001 2.04743 R16 2.03738 0.00015 0.00004 0.00016 0.00020 2.03758 R17 2.05935 -0.00001 0.00001 -0.00002 -0.00001 2.05934 R18 2.06920 0.00002 -0.00002 0.00011 0.00009 2.06929 R19 2.07224 -0.00003 0.00001 -0.00014 -0.00013 2.07210 R20 2.06124 -0.00001 0.00002 0.00008 0.00010 2.06134 R21 2.06186 0.00002 0.00003 -0.00011 -0.00008 2.06178 R22 2.06219 -0.00001 0.00002 -0.00004 -0.00002 2.06217 A1 2.16793 -0.00039 -0.00014 -0.00059 -0.00073 2.16720 A2 1.99912 0.00020 0.00005 0.00036 0.00041 1.99953 A3 2.11611 0.00019 0.00009 0.00023 0.00032 2.11643 A4 2.25452 -0.00072 -0.00050 -0.00160 -0.00210 2.25242 A5 2.01160 0.00041 0.00048 0.00054 0.00103 2.01263 A6 2.01208 0.00035 0.00010 0.00093 0.00103 2.01311 A7 2.05390 0.00041 0.00027 0.00049 0.00077 2.05468 A8 2.13046 -0.00053 -0.00033 -0.00067 -0.00098 2.12948 A9 2.09877 0.00012 -0.00001 0.00021 0.00022 2.09898 A10 2.06532 -0.00009 -0.00000 -0.00016 -0.00016 2.06516 A11 2.12010 0.00004 -0.00005 -0.00001 -0.00005 2.12005 A12 2.09776 0.00004 0.00005 0.00016 0.00021 2.09798 A13 2.12379 -0.00001 -0.00002 0.00000 -0.00002 2.12377 A14 2.07109 0.00001 0.00002 -0.00002 0.00001 2.07110 A15 2.08828 0.00000 0.00000 0.00002 0.00002 2.08830 A16 2.08135 0.00003 0.00004 0.00010 0.00015 2.08150 A17 2.09666 -0.00001 -0.00002 -0.00001 -0.00003 2.09663 A18 2.10517 -0.00002 -0.00003 -0.00009 -0.00012 2.10505 A19 2.10423 -0.00009 -0.00009 -0.00021 -0.00030 2.10394 A20 2.09931 0.00004 0.00001 0.00004 0.00005 2.09936 A21 2.07964 0.00005 0.00008 0.00017 0.00024 2.07989 A22 2.09288 0.00004 0.00007 0.00005 0.00012 2.09299 A23 2.08136 -0.00006 0.00000 -0.00024 -0.00024 2.08113 A24 2.10885 0.00002 -0.00008 0.00021 0.00013 2.10898 A25 1.92908 -0.00002 0.00002 -0.00002 -0.00000 1.92907 A26 1.95445 0.00002 -0.00008 0.00008 0.00000 1.95445 A27 1.95973 -0.00001 0.00001 -0.00008 -0.00008 1.95966 A28 1.87407 -0.00002 0.00009 -0.00033 -0.00023 1.87384 A29 1.86493 0.00003 0.00000 0.00036 0.00036 1.86529 A30 1.87707 -0.00001 -0.00004 -0.00001 -0.00005 1.87702 A31 1.89234 0.00002 0.00001 0.00013 0.00014 1.89247 A32 1.89406 0.00001 0.00001 -0.00000 0.00001 1.89406 A33 1.99289 -0.00000 -0.00004 -0.00003 -0.00007 1.99282 A34 1.87610 -0.00002 -0.00001 -0.00011 -0.00012 1.87599 A35 1.90413 0.00000 0.00004 -0.00028 -0.00025 1.90389 A36 1.90095 -0.00001 -0.00001 0.00029 0.00028 1.90123 D1 0.05833 -0.00019 -0.00053 0.00081 0.00028 0.05860 D2 3.08646 0.00022 0.00054 -0.00060 -0.00006 3.08640 D3 -3.09117 -0.00021 -0.00067 0.00154 0.00087 -3.09030 D4 -0.06304 0.00020 0.00040 0.00013 0.00053 -0.06251 D5 2.16540 0.00001 0.00010 -0.01172 -0.01161 2.15378 D6 -2.08501 0.00000 0.00010 -0.01178 -0.01167 -2.09668 D7 0.03878 -0.00000 0.00008 -0.01143 -0.01135 0.02743 D8 -0.98384 -0.00000 -0.00003 -0.01102 -0.01105 -0.99488 D9 1.04894 -0.00001 -0.00003 -0.01108 -0.01111 1.03783 D10 -3.11046 -0.00002 -0.00006 -0.01073 -0.01079 -3.12124 D11 2.82743 0.00075 0.00000 0.00000 0.00000 2.82743 D12 -0.32545 0.00053 -0.00210 0.00314 0.00104 -0.32441 D13 -0.20067 0.00033 -0.00109 0.00143 0.00034 -0.20033 D14 2.92964 0.00012 -0.00320 0.00457 0.00138 2.93101 D15 3.12402 -0.00011 -0.00123 0.00249 0.00127 3.12529 D16 -0.01708 -0.00012 -0.00130 0.00257 0.00128 -0.01580 D17 -0.00650 0.00011 0.00084 -0.00058 0.00026 -0.00624 D18 3.13558 0.00010 0.00078 -0.00051 0.00027 3.13585 D19 -3.12904 0.00011 0.00118 -0.00227 -0.00108 -3.13012 D20 0.02768 0.00010 0.00137 -0.00362 -0.00224 0.02545 D21 0.00099 -0.00011 -0.00097 0.00095 -0.00001 0.00097 D22 -3.12548 -0.00011 -0.00077 -0.00040 -0.00117 -3.12665 D23 0.00764 -0.00004 -0.00022 -0.00003 -0.00025 0.00739 D24 -3.14051 -0.00002 -0.00020 0.00027 0.00008 -3.14043 D25 -3.13444 -0.00004 -0.00016 -0.00010 -0.00026 -3.13469 D26 0.00060 -0.00002 -0.00013 0.00020 0.00007 0.00067 D27 -3.11061 0.00001 0.00050 -0.00283 -0.00233 -3.11294 D28 -1.02193 -0.00001 0.00058 -0.00321 -0.00262 -1.02456 D29 1.09198 -0.00001 0.00048 -0.00322 -0.00274 1.08924 D30 0.03148 0.00001 0.00044 -0.00276 -0.00232 0.02916 D31 2.12016 -0.00002 0.00052 -0.00313 -0.00261 2.11755 D32 -2.04912 -0.00002 0.00042 -0.00314 -0.00273 -2.05184 D33 -0.00315 -0.00002 -0.00027 0.00026 -0.00001 -0.00317 D34 3.13652 0.00001 -0.00002 0.00020 0.00019 3.13670 D35 -3.13812 -0.00004 -0.00030 -0.00004 -0.00034 -3.13846 D36 0.00155 -0.00001 -0.00004 -0.00010 -0.00014 0.00141 D37 -0.00262 0.00002 0.00015 0.00012 0.00027 -0.00235 D38 3.13997 0.00003 0.00032 -0.00015 0.00017 3.14014 D39 3.14090 -0.00001 -0.00010 0.00017 0.00007 3.14097 D40 0.00031 0.00000 0.00006 -0.00009 -0.00003 0.00028 D41 0.00366 0.00004 0.00046 -0.00072 -0.00025 0.00341 D42 3.12988 0.00005 0.00026 0.00065 0.00092 3.13080 D43 -3.13892 0.00003 0.00030 -0.00046 -0.00016 -3.13908 D44 -0.01270 0.00003 0.00010 0.00091 0.00101 -0.01169 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.022782 0.001800 NO RMS Displacement 0.004434 0.001200 NO Predicted change in Energy=-2.190228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878724 -0.522346 0.781865 2 7 0 0.341880 0.097439 0.928361 3 6 0 1.298544 -0.051579 1.958409 4 6 0 2.613658 0.383606 1.699682 5 6 0 3.561475 0.260927 2.712435 6 6 0 3.240395 -0.282565 3.951022 7 6 0 1.941190 -0.711278 4.187831 8 6 0 0.969292 -0.597540 3.201610 9 1 0 -0.038625 -0.938025 3.377051 10 1 0 1.673066 -1.138633 5.146655 11 1 0 3.998785 -0.370217 4.719356 12 1 0 4.575039 0.595127 2.519644 13 6 0 3.000811 0.970378 0.364834 14 1 0 4.061764 1.218824 0.349870 15 1 0 2.817009 0.272317 -0.458574 16 1 0 2.454318 1.894706 0.142796 17 8 0 -1.357407 -1.289772 1.595438 18 6 0 -1.617606 -0.167720 -0.497226 19 1 0 -1.830399 -1.089920 -1.039572 20 1 0 -2.574291 0.284192 -0.230929 21 1 0 -1.074068 0.514519 -1.152932 22 1 0 0.630984 0.667561 0.151227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376760 0.000000 3 C 2.519201 1.413652 0.000000 4 C 3.722885 2.416155 1.409202 0.000000 5 C 4.904690 3.684486 2.405633 1.392507 0.000000 6 C 5.202710 4.205030 2.791890 2.430044 1.390171 7 C 4.425858 3.719672 2.412161 2.800334 2.397353 8 C 3.045650 2.458517 1.397151 2.433593 2.774107 9 H 2.759266 2.685713 2.141578 3.405126 3.852262 10 H 5.093410 4.592813 3.389228 3.883754 3.383827 11 H 6.270332 5.288033 3.875004 3.406648 2.148793 12 H 5.831994 4.549671 3.386537 2.136374 1.084514 13 C 4.177670 2.854733 2.545897 1.508645 2.515730 14 H 5.256112 3.928064 3.440451 2.148625 2.597993 15 H 3.978519 2.842610 2.872708 2.170670 3.257247 16 H 4.166499 2.882650 2.901773 2.175478 3.240073 17 O 1.216545 2.292798 2.952786 4.310501 5.277097 18 C 1.519138 2.437662 3.814127 4.799371 6.108072 19 H 2.132009 3.162496 4.456044 5.424430 6.706314 20 H 2.133355 3.143705 4.461479 5.536421 6.805260 21 H 2.203789 2.551597 3.953505 4.664105 6.040996 22 H 2.023067 1.006259 2.056382 2.531668 3.913172 6 7 8 9 10 6 C 0.000000 7 C 1.388455 0.000000 8 C 2.412206 1.389300 0.000000 9 H 3.392793 2.151383 1.078242 0.000000 10 H 2.149166 1.083451 2.138055 2.470147 0.000000 11 H 1.083131 2.152332 3.396035 4.292419 2.486366 12 H 2.144869 3.380341 3.858620 4.936760 4.281187 13 C 3.806313 4.308837 3.825276 4.685470 5.392277 14 H 3.987118 4.790832 4.582028 5.534348 5.854283 15 H 4.464492 4.829451 4.191379 4.932707 5.892196 16 H 4.456569 4.839087 4.215796 4.969863 5.903398 17 O 5.263367 4.235080 2.910757 2.244339 4.670947 18 C 6.587889 5.908490 4.534113 4.254007 6.604891 19 H 7.160364 6.457089 5.105716 4.768657 7.109574 20 H 7.184741 6.395778 5.011662 4.576127 6.998777 21 H 6.730549 6.254447 4.937007 4.868550 7.068554 22 H 4.706401 4.462288 3.319604 3.665001 5.413185 11 12 13 14 15 11 H 0.000000 12 H 2.470362 0.000000 13 C 4.664227 2.694850 0.000000 14 H 4.649884 2.315246 1.089757 0.000000 15 H 5.349804 3.473422 1.095022 1.760362 0.000000 16 H 5.334805 3.440315 1.096511 1.756012 1.767862 17 O 6.268431 6.292926 5.061297 6.100156 4.907630 18 C 7.667958 6.930534 4.834065 5.907226 4.456561 19 H 8.225728 7.519112 5.436706 6.479076 4.877668 20 H 8.254628 7.666502 5.648676 6.726670 5.396117 21 H 7.810272 6.738451 4.372192 5.397336 3.959959 22 H 5.769477 4.601111 2.398626 3.480460 2.303645 16 17 18 19 20 16 H 0.000000 17 O 5.174970 0.000000 18 C 4.609099 2.388713 0.000000 19 H 5.353950 2.684575 1.090813 0.000000 20 H 5.293423 2.700701 1.091048 1.759393 0.000000 21 H 4.004164 3.299892 1.091253 1.777389 1.775896 22 H 2.197840 3.141751 2.484823 3.250407 3.250662 21 22 21 H 0.000000 22 H 2.152082 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0669471 0.7661312 0.5662371 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.2249863468 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.28D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.99D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000014 0.001254 0.000559 Rot= 1.000000 0.000118 -0.000087 0.000217 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.729005705 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351356 0.000600936 0.000387633 2 7 0.000454126 -0.000657015 -0.000562496 3 6 0.000045574 -0.000564795 -0.000083001 4 6 -0.000157744 0.000616085 0.000242389 5 6 0.000002467 0.000002104 -0.000011849 6 6 -0.000011807 -0.000002721 0.000006752 7 6 0.000017893 -0.000003425 0.000011757 8 6 -0.000009910 0.000019741 -0.000029486 9 1 0.000003087 -0.000000168 0.000009188 10 1 0.000000454 -0.000004044 -0.000003068 11 1 0.000004397 0.000004230 -0.000000228 12 1 -0.000000548 0.000000430 0.000004188 13 6 -0.000002504 0.000017655 0.000007809 14 1 -0.000001486 -0.000006082 0.000002145 15 1 0.000002982 -0.000000305 -0.000002186 16 1 -0.000002545 -0.000003429 -0.000005119 17 8 -0.000011152 -0.000005140 0.000014340 18 6 0.000041470 -0.000021963 0.000006896 19 1 -0.000017675 -0.000002523 -0.000005124 20 1 -0.000010718 0.000000975 -0.000002823 21 1 -0.000002703 0.000007079 0.000009574 22 1 0.000007699 0.000002375 0.000002710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657015 RMS 0.000190152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731651 RMS 0.000107979 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 19 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.21D-06 DEPred=-2.19D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 1.1730D+00 8.6363D-02 Trust test= 1.01D+00 RLast= 2.88D-02 DXMaxT set to 6.97D-01 ITU= 1 1 0 Eigenvalues --- 0.00014 0.00215 0.00494 0.01427 0.01718 Eigenvalues --- 0.01893 0.01953 0.02151 0.02192 0.02244 Eigenvalues --- 0.02307 0.02359 0.02536 0.04388 0.06199 Eigenvalues --- 0.06366 0.06748 0.06888 0.12671 0.13193 Eigenvalues --- 0.14667 0.15423 0.15728 0.15753 0.15800 Eigenvalues --- 0.15920 0.16044 0.16180 0.16536 0.19635 Eigenvalues --- 0.20977 0.21914 0.22315 0.23360 0.23698 Eigenvalues --- 0.24509 0.28160 0.31973 0.32994 0.33685 Eigenvalues --- 0.34195 0.34449 0.34714 0.34745 0.35035 Eigenvalues --- 0.35483 0.35611 0.35639 0.36163 0.37948 Eigenvalues --- 0.39777 0.41646 0.42699 0.47033 0.47315 Eigenvalues --- 0.47500 0.47653 0.53268 0.898691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.83154524D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26267 -0.26267 Iteration 1 RMS(Cart)= 0.00100675 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60170 0.00001 -0.00001 0.00005 0.00004 2.60174 R2 2.29894 0.00002 -0.00000 0.00002 0.00002 2.29895 R3 2.87076 -0.00001 -0.00005 -0.00003 -0.00008 2.87068 R4 2.67141 0.00003 0.00003 0.00003 0.00006 2.67147 R5 1.90155 0.00000 0.00000 0.00000 0.00001 1.90156 R6 2.66301 0.00000 -0.00009 0.00011 0.00002 2.66303 R7 2.64023 -0.00001 -0.00003 0.00000 -0.00003 2.64020 R8 2.63146 -0.00000 0.00001 -0.00004 -0.00002 2.63143 R9 2.85093 -0.00000 0.00000 0.00000 0.00001 2.85093 R10 2.62704 0.00000 0.00001 0.00001 0.00002 2.62706 R11 2.04943 -0.00000 -0.00001 0.00000 -0.00000 2.04943 R12 2.62380 -0.00001 0.00003 -0.00006 -0.00003 2.62377 R13 2.04682 0.00000 0.00000 0.00000 0.00001 2.04683 R14 2.62540 0.00002 -0.00003 0.00007 0.00004 2.62544 R15 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04742 R16 2.03758 -0.00000 0.00005 -0.00005 0.00000 2.03758 R17 2.05934 -0.00000 -0.00000 -0.00001 -0.00001 2.05933 R18 2.06929 0.00000 0.00002 -0.00000 0.00002 2.06931 R19 2.07210 -0.00000 -0.00003 0.00002 -0.00002 2.07209 R20 2.06134 0.00001 0.00003 0.00003 0.00005 2.06139 R21 2.06178 0.00001 -0.00002 0.00002 -0.00000 2.06178 R22 2.06217 -0.00000 -0.00001 -0.00000 -0.00001 2.06216 A1 2.16720 0.00001 -0.00019 0.00020 0.00000 2.16720 A2 1.99953 -0.00001 0.00011 -0.00013 -0.00002 1.99951 A3 2.11643 0.00000 0.00008 -0.00006 0.00002 2.11645 A4 2.25242 0.00002 -0.00055 0.00058 0.00003 2.25245 A5 2.01263 0.00004 0.00027 -0.00026 0.00001 2.01264 A6 2.01311 -0.00002 0.00027 -0.00040 -0.00013 2.01297 A7 2.05468 0.00000 0.00020 -0.00019 0.00002 2.05469 A8 2.12948 0.00000 -0.00026 0.00026 0.00001 2.12949 A9 2.09898 -0.00001 0.00006 -0.00008 -0.00002 2.09896 A10 2.06516 0.00001 -0.00004 0.00005 0.00000 2.06517 A11 2.12005 0.00000 -0.00001 0.00004 0.00003 2.12007 A12 2.09798 -0.00001 0.00006 -0.00009 -0.00003 2.09794 A13 2.12377 0.00000 -0.00001 0.00002 0.00001 2.12378 A14 2.07110 0.00000 0.00000 0.00002 0.00003 2.07112 A15 2.08830 -0.00000 0.00000 -0.00005 -0.00004 2.08826 A16 2.08150 -0.00000 0.00004 -0.00005 -0.00001 2.08149 A17 2.09663 -0.00000 -0.00001 -0.00003 -0.00004 2.09659 A18 2.10505 0.00001 -0.00003 0.00008 0.00005 2.10510 A19 2.10394 -0.00000 -0.00008 0.00007 -0.00001 2.10393 A20 2.09936 0.00000 0.00001 0.00002 0.00003 2.09939 A21 2.07989 -0.00000 0.00006 -0.00009 -0.00002 2.07987 A22 2.09299 0.00000 0.00003 -0.00000 0.00003 2.09302 A23 2.08113 0.00001 -0.00006 0.00008 0.00002 2.08115 A24 2.10898 -0.00001 0.00004 -0.00008 -0.00004 2.10894 A25 1.92907 -0.00001 -0.00000 -0.00005 -0.00005 1.92902 A26 1.95445 0.00000 0.00000 0.00002 0.00002 1.95447 A27 1.95966 0.00001 -0.00002 0.00007 0.00005 1.95970 A28 1.87384 -0.00000 -0.00006 -0.00002 -0.00008 1.87376 A29 1.86529 0.00000 0.00010 -0.00002 0.00008 1.86537 A30 1.87702 -0.00000 -0.00001 0.00000 -0.00001 1.87701 A31 1.89247 0.00002 0.00004 0.00010 0.00014 1.89261 A32 1.89406 0.00000 0.00000 -0.00000 -0.00000 1.89406 A33 1.99282 -0.00001 -0.00002 -0.00001 -0.00003 1.99280 A34 1.87599 -0.00001 -0.00003 -0.00009 -0.00012 1.87586 A35 1.90389 0.00000 -0.00006 0.00007 0.00000 1.90389 A36 1.90123 -0.00000 0.00007 -0.00007 0.00000 1.90123 D1 0.05860 -0.00019 0.00007 0.00101 0.00108 0.05968 D2 3.08640 0.00021 -0.00002 0.00008 0.00006 3.08646 D3 -3.09030 -0.00019 0.00023 0.00095 0.00118 -3.08912 D4 -0.06251 0.00020 0.00014 0.00002 0.00016 -0.06235 D5 2.15378 0.00001 -0.00305 0.00004 -0.00301 2.15077 D6 -2.09668 0.00000 -0.00307 -0.00002 -0.00309 -2.09977 D7 0.02743 -0.00001 -0.00298 -0.00012 -0.00310 0.02432 D8 -0.99488 0.00000 -0.00290 -0.00002 -0.00292 -0.99780 D9 1.03783 0.00000 -0.00292 -0.00007 -0.00299 1.03484 D10 -3.12124 -0.00001 -0.00283 -0.00017 -0.00301 -3.12425 D11 2.82743 0.00073 0.00000 0.00000 0.00000 2.82743 D12 -0.32441 0.00048 0.00027 -0.00031 -0.00003 -0.32444 D13 -0.20033 0.00033 0.00009 0.00092 0.00101 -0.19932 D14 2.93101 0.00008 0.00036 0.00062 0.00098 2.93199 D15 3.12529 -0.00013 0.00033 -0.00029 0.00005 3.12534 D16 -0.01580 -0.00014 0.00034 -0.00021 0.00013 -0.01567 D17 -0.00624 0.00011 0.00007 0.00001 0.00008 -0.00616 D18 3.13585 0.00011 0.00007 0.00009 0.00016 3.13601 D19 -3.13012 0.00014 -0.00028 0.00015 -0.00013 -3.13025 D20 0.02545 0.00015 -0.00059 0.00050 -0.00009 0.02535 D21 0.00097 -0.00012 -0.00000 -0.00016 -0.00017 0.00081 D22 -3.12665 -0.00010 -0.00031 0.00018 -0.00013 -3.12678 D23 0.00739 -0.00004 -0.00006 0.00008 0.00002 0.00741 D24 -3.14043 -0.00003 0.00002 0.00004 0.00006 -3.14038 D25 -3.13469 -0.00003 -0.00007 0.00001 -0.00006 -3.13475 D26 0.00067 -0.00002 0.00002 -0.00004 -0.00002 0.00064 D27 -3.11294 0.00001 -0.00061 0.00002 -0.00059 -3.11353 D28 -1.02456 0.00000 -0.00069 -0.00003 -0.00071 -1.02527 D29 1.08924 0.00000 -0.00072 0.00004 -0.00068 1.08856 D30 0.02916 -0.00000 -0.00061 0.00010 -0.00051 0.02865 D31 2.11755 -0.00001 -0.00069 0.00005 -0.00063 2.11691 D32 -2.05184 -0.00001 -0.00072 0.00012 -0.00060 -2.05244 D33 -0.00317 -0.00003 -0.00000 -0.00003 -0.00003 -0.00320 D34 3.13670 0.00001 0.00005 -0.00004 0.00001 3.13671 D35 -3.13846 -0.00004 -0.00009 0.00002 -0.00007 -3.13854 D36 0.00141 -0.00001 -0.00004 0.00000 -0.00003 0.00137 D37 -0.00235 0.00002 0.00007 -0.00012 -0.00005 -0.00241 D38 3.14014 0.00004 0.00005 -0.00010 -0.00006 3.14009 D39 3.14097 -0.00001 0.00002 -0.00011 -0.00009 3.14088 D40 0.00028 0.00001 -0.00001 -0.00009 -0.00010 0.00018 D41 0.00341 0.00005 -0.00007 0.00022 0.00015 0.00356 D42 3.13080 0.00003 0.00024 -0.00013 0.00011 3.13091 D43 -3.13908 0.00003 -0.00004 0.00020 0.00016 -3.13893 D44 -0.01169 0.00002 0.00027 -0.00015 0.00012 -0.01157 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005178 0.001800 NO RMS Displacement 0.001007 0.001200 YES Predicted change in Energy=-2.954710D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879187 -0.521582 0.782303 2 7 0 0.341604 0.097914 0.928658 3 6 0 1.298422 -0.051347 1.958570 4 6 0 2.613608 0.383550 1.699661 5 6 0 3.561556 0.260572 2.712239 6 6 0 3.240574 -0.282957 3.950848 7 6 0 1.941321 -0.711361 4.187849 8 6 0 0.969253 -0.597222 3.201811 9 1 0 -0.038735 -0.937387 3.377471 10 1 0 1.673243 -1.138791 5.146650 11 1 0 3.999109 -0.370818 4.719019 12 1 0 4.575160 0.594589 2.519350 13 6 0 3.000699 0.970433 0.364839 14 1 0 4.061587 1.219137 0.350000 15 1 0 2.817258 0.272289 -0.458596 16 1 0 2.453939 1.894565 0.142687 17 8 0 -1.358433 -1.288098 1.596417 18 6 0 -1.617392 -0.167962 -0.497410 19 1 0 -1.827659 -1.090308 -1.040548 20 1 0 -2.575379 0.281686 -0.231966 21 1 0 -1.074622 0.515828 -1.152129 22 1 0 0.631164 0.667269 0.151128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376781 0.000000 3 C 2.519267 1.413682 0.000000 4 C 3.722960 2.416203 1.409214 0.000000 5 C 4.904755 3.684523 2.405636 1.392495 0.000000 6 C 5.202793 4.205083 2.791912 2.430054 1.390182 7 C 4.425949 3.719724 2.412182 2.800335 2.397340 8 C 3.045730 2.458532 1.397133 2.433572 2.774081 9 H 2.759375 2.685738 2.141573 3.405119 3.852237 10 H 5.093463 4.592837 3.389230 3.883753 3.383829 11 H 6.270426 5.288089 3.875029 3.406641 2.148783 12 H 5.832073 4.549723 3.386550 2.136379 1.084512 13 C 4.177787 2.854815 2.545930 1.508649 2.515701 14 H 5.256257 3.928137 3.440451 2.148589 2.597893 15 H 3.979167 2.843192 2.873028 2.170697 3.257040 16 H 4.166127 2.882303 2.901590 2.175507 3.240270 17 O 1.216554 2.292827 2.952894 4.310704 5.277284 18 C 1.519098 2.437627 3.814106 4.799234 6.107945 19 H 2.132096 3.161542 4.454944 5.422716 6.704619 20 H 2.133318 3.144775 4.462700 5.537792 6.806670 21 H 2.203733 2.551474 3.953412 4.664037 6.040913 22 H 2.023094 1.006262 2.056329 2.531509 3.913041 6 7 8 9 10 6 C 0.000000 7 C 1.388437 0.000000 8 C 2.412203 1.389322 0.000000 9 H 3.392773 2.151376 1.078242 0.000000 10 H 2.149167 1.083449 2.138059 2.470106 0.000000 11 H 1.083134 2.152348 3.396058 4.292428 2.486424 12 H 2.144853 3.380310 3.858592 4.936734 4.281172 13 C 3.806309 4.308841 3.825274 4.685497 5.392280 14 H 3.987036 4.790765 4.581977 5.534330 5.854217 15 H 4.464380 4.829522 4.191628 4.933094 5.892257 16 H 4.456736 4.839108 4.215630 4.969628 5.903421 17 O 5.263509 4.235153 2.910794 2.244272 4.670921 18 C 6.587873 5.908585 4.534229 4.254277 6.605013 19 H 7.159109 6.456388 5.105238 4.768912 7.109155 20 H 7.186102 6.396990 5.012755 4.576979 6.999860 21 H 6.730479 6.254379 4.936911 4.868487 7.068460 22 H 4.706361 4.462314 3.319625 3.665102 5.413227 11 12 13 14 15 11 H 0.000000 12 H 2.470301 0.000000 13 C 4.664189 2.694829 0.000000 14 H 4.649750 2.315145 1.089751 0.000000 15 H 5.349584 3.473076 1.095034 1.760313 0.000000 16 H 5.335009 3.440646 1.096503 1.756050 1.767858 17 O 6.268597 6.293158 5.061598 6.100524 4.908592 18 C 7.667944 6.930370 4.833858 5.907025 4.456618 19 H 8.224445 7.517170 5.434593 6.476910 4.875509 20 H 8.256022 7.667976 5.650061 6.728062 5.397405 21 H 7.810202 6.738397 4.372195 5.397376 3.960685 22 H 5.769429 4.600963 2.398391 3.480217 2.303645 16 17 18 19 20 16 H 0.000000 17 O 5.174636 0.000000 18 C 4.608631 2.388697 0.000000 19 H 5.351784 2.685680 1.090841 0.000000 20 H 5.294883 2.699659 1.091046 1.759334 0.000000 21 H 4.003524 3.299878 1.091249 1.777410 1.775893 22 H 2.197462 3.141785 2.484797 3.248842 3.252284 21 22 21 H 0.000000 22 H 2.152002 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0669069 0.7661328 0.5662169 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.2219124933 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.28D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.99D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000412 0.000536 0.000362 Rot= 1.000000 0.000038 -0.000035 0.000098 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.729005736 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343713 0.000598976 0.000414947 2 7 0.000481513 -0.000670392 -0.000558854 3 6 0.000028625 -0.000552546 -0.000090077 4 6 -0.000165930 0.000624144 0.000235737 5 6 0.000003537 -0.000000025 -0.000000745 6 6 -0.000000659 0.000000092 0.000000329 7 6 0.000003326 -0.000001411 0.000002435 8 6 -0.000008056 0.000003498 -0.000011078 9 1 0.000002526 -0.000000489 0.000004952 10 1 0.000000631 -0.000000154 -0.000000116 11 1 0.000000547 0.000001355 0.000000110 12 1 -0.000000528 0.000001155 0.000000268 13 6 -0.000000930 0.000000281 0.000000867 14 1 0.000000516 0.000001769 0.000000803 15 1 -0.000001591 0.000000802 0.000001298 16 1 0.000000685 0.000000493 -0.000001502 17 8 -0.000000505 -0.000001921 0.000001592 18 6 0.000008050 -0.000005703 -0.000004403 19 1 -0.000003552 -0.000000569 0.000000036 20 1 -0.000002628 -0.000000114 -0.000000048 21 1 -0.000000698 0.000001488 0.000003032 22 1 -0.000001164 -0.000000729 0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670392 RMS 0.000191882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732391 RMS 0.000107910 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 19 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.13D-08 DEPred=-2.95D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.88D-03 DXMaxT set to 6.97D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00013 0.00221 0.00489 0.01377 0.01719 Eigenvalues --- 0.01886 0.01967 0.02141 0.02191 0.02246 Eigenvalues --- 0.02306 0.02355 0.02524 0.04403 0.06016 Eigenvalues --- 0.06368 0.06755 0.06899 0.12635 0.13154 Eigenvalues --- 0.14560 0.15392 0.15640 0.15731 0.15780 Eigenvalues --- 0.15920 0.15997 0.16179 0.16517 0.19540 Eigenvalues --- 0.21012 0.21932 0.22304 0.23380 0.23699 Eigenvalues --- 0.24558 0.28243 0.32000 0.32974 0.33686 Eigenvalues --- 0.34198 0.34450 0.34679 0.34742 0.35050 Eigenvalues --- 0.35473 0.35608 0.35636 0.36167 0.37381 Eigenvalues --- 0.40086 0.41719 0.42707 0.46941 0.47262 Eigenvalues --- 0.47518 0.47658 0.53222 0.899041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.53868591D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16149 -0.13649 -0.02499 Iteration 1 RMS(Cart)= 0.00026573 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60174 -0.00001 0.00001 -0.00003 -0.00002 2.60172 R2 2.29895 0.00000 0.00000 0.00000 0.00000 2.29896 R3 2.87068 0.00000 -0.00002 0.00002 0.00000 2.87068 R4 2.67147 0.00000 0.00001 0.00000 0.00001 2.67149 R5 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 R6 2.66303 -0.00000 -0.00001 -0.00000 -0.00001 2.66302 R7 2.64020 -0.00000 -0.00001 -0.00000 -0.00001 2.64019 R8 2.63143 0.00000 -0.00000 0.00000 0.00000 2.63144 R9 2.85093 -0.00000 0.00000 -0.00000 -0.00000 2.85093 R10 2.62706 -0.00000 0.00000 -0.00000 0.00000 2.62707 R11 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 R12 2.62377 -0.00000 -0.00000 -0.00000 -0.00000 2.62376 R13 2.04683 0.00000 0.00000 -0.00000 0.00000 2.04683 R14 2.62544 0.00000 0.00000 0.00001 0.00001 2.62545 R15 2.04742 0.00000 -0.00000 0.00000 -0.00000 2.04742 R16 2.03758 -0.00000 0.00001 -0.00001 -0.00000 2.03758 R17 2.05933 0.00000 -0.00000 0.00001 0.00000 2.05933 R18 2.06931 -0.00000 0.00001 -0.00001 -0.00000 2.06931 R19 2.07209 -0.00000 -0.00001 0.00000 -0.00000 2.07209 R20 2.06139 0.00000 0.00001 -0.00000 0.00001 2.06140 R21 2.06178 0.00000 -0.00000 0.00000 -0.00000 2.06178 R22 2.06216 -0.00000 -0.00000 -0.00000 -0.00000 2.06216 A1 2.16720 0.00000 -0.00002 0.00003 0.00001 2.16721 A2 1.99951 -0.00000 0.00001 -0.00002 -0.00001 1.99949 A3 2.11645 0.00000 0.00001 -0.00000 0.00001 2.11646 A4 2.25245 0.00001 -0.00005 0.00005 0.00000 2.25245 A5 2.01264 0.00003 0.00003 -0.00003 -0.00001 2.01264 A6 2.01297 -0.00001 0.00000 -0.00001 -0.00001 2.01296 A7 2.05469 -0.00000 0.00002 -0.00003 -0.00000 2.05469 A8 2.12949 -0.00000 -0.00002 0.00002 -0.00000 2.12948 A9 2.09896 -0.00000 0.00000 0.00001 0.00001 2.09897 A10 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 A11 2.12007 0.00000 0.00000 0.00001 0.00001 2.12008 A12 2.09794 -0.00000 0.00000 -0.00001 -0.00001 2.09793 A13 2.12378 -0.00000 0.00000 -0.00001 -0.00000 2.12378 A14 2.07112 0.00000 0.00000 0.00000 0.00001 2.07113 A15 2.08826 0.00000 -0.00001 0.00000 -0.00000 2.08826 A16 2.08149 -0.00000 0.00000 -0.00000 0.00000 2.08149 A17 2.09659 0.00000 -0.00001 0.00000 -0.00001 2.09659 A18 2.10510 0.00000 0.00000 0.00000 0.00001 2.10511 A19 2.10393 0.00000 -0.00001 0.00001 0.00000 2.10393 A20 2.09939 -0.00000 0.00001 -0.00000 0.00000 2.09939 A21 2.07987 -0.00000 0.00000 -0.00001 -0.00000 2.07986 A22 2.09302 -0.00000 0.00001 -0.00001 -0.00001 2.09301 A23 2.08115 0.00000 -0.00000 0.00004 0.00004 2.08118 A24 2.10894 -0.00000 -0.00000 -0.00003 -0.00003 2.10891 A25 1.92902 -0.00000 -0.00001 -0.00000 -0.00001 1.92901 A26 1.95447 -0.00000 0.00000 -0.00001 -0.00000 1.95447 A27 1.95970 0.00000 0.00001 0.00001 0.00001 1.95971 A28 1.87376 0.00000 -0.00002 0.00002 0.00000 1.87376 A29 1.86537 -0.00000 0.00002 -0.00002 -0.00000 1.86537 A30 1.87701 -0.00000 -0.00000 0.00000 -0.00000 1.87701 A31 1.89261 0.00000 0.00003 0.00001 0.00004 1.89265 A32 1.89406 0.00000 0.00000 -0.00000 -0.00000 1.89406 A33 1.99280 -0.00000 -0.00001 -0.00001 -0.00001 1.99278 A34 1.87586 -0.00000 -0.00002 -0.00000 -0.00003 1.87583 A35 1.90389 0.00000 -0.00001 0.00001 0.00001 1.90390 A36 1.90123 -0.00000 0.00001 -0.00001 -0.00000 1.90123 D1 0.05968 -0.00020 0.00018 -0.00002 0.00016 0.05984 D2 3.08646 0.00020 0.00001 0.00004 0.00005 3.08650 D3 -3.08912 -0.00020 0.00021 0.00001 0.00022 -3.08890 D4 -0.06235 0.00020 0.00004 0.00007 0.00011 -0.06224 D5 2.15077 0.00000 -0.00078 -0.00006 -0.00083 2.14994 D6 -2.09977 0.00000 -0.00079 -0.00006 -0.00085 -2.10062 D7 0.02432 -0.00000 -0.00078 -0.00008 -0.00086 0.02346 D8 -0.99780 0.00000 -0.00075 -0.00002 -0.00077 -0.99857 D9 1.03484 0.00000 -0.00076 -0.00002 -0.00078 1.03406 D10 -3.12425 -0.00000 -0.00076 -0.00004 -0.00080 -3.12505 D11 2.82743 0.00073 0.00000 0.00000 0.00000 2.82743 D12 -0.32444 0.00048 0.00002 -0.00001 0.00001 -0.32443 D13 -0.19932 0.00033 0.00017 -0.00006 0.00011 -0.19921 D14 2.93199 0.00008 0.00019 -0.00007 0.00012 2.93211 D15 3.12534 -0.00013 0.00004 0.00000 0.00004 3.12538 D16 -0.01567 -0.00014 0.00005 -0.00000 0.00005 -0.01562 D17 -0.00616 0.00011 0.00002 0.00001 0.00003 -0.00613 D18 3.13601 0.00010 0.00003 0.00001 0.00004 3.13605 D19 -3.13025 0.00014 -0.00005 -0.00000 -0.00005 -3.13030 D20 0.02535 0.00015 -0.00007 0.00002 -0.00005 0.02530 D21 0.00081 -0.00012 -0.00003 -0.00001 -0.00004 0.00077 D22 -3.12678 -0.00010 -0.00005 0.00001 -0.00004 -3.12682 D23 0.00741 -0.00004 -0.00000 -0.00001 -0.00001 0.00740 D24 -3.14038 -0.00003 0.00001 0.00000 0.00001 -3.14037 D25 -3.13475 -0.00003 -0.00002 -0.00000 -0.00002 -3.13477 D26 0.00064 -0.00002 -0.00000 0.00001 0.00000 0.00065 D27 -3.11353 0.00000 -0.00015 0.00018 0.00002 -3.11350 D28 -1.02527 0.00001 -0.00018 0.00020 0.00002 -1.02525 D29 1.08856 0.00000 -0.00018 0.00020 0.00002 1.08858 D30 0.02865 -0.00000 -0.00014 0.00017 0.00003 0.02869 D31 2.11691 -0.00000 -0.00017 0.00020 0.00003 2.11694 D32 -2.05244 -0.00000 -0.00017 0.00020 0.00003 -2.05241 D33 -0.00320 -0.00003 -0.00001 0.00000 -0.00000 -0.00320 D34 3.13671 0.00001 0.00001 0.00001 0.00001 3.13672 D35 -3.13854 -0.00004 -0.00002 -0.00001 -0.00003 -3.13856 D36 0.00137 -0.00001 -0.00001 0.00000 -0.00001 0.00137 D37 -0.00241 0.00002 -0.00000 -0.00001 -0.00001 -0.00241 D38 3.14009 0.00004 -0.00000 0.00001 0.00000 3.14009 D39 3.14088 -0.00001 -0.00001 -0.00001 -0.00002 3.14085 D40 0.00018 0.00001 -0.00002 0.00000 -0.00001 0.00017 D41 0.00356 0.00005 0.00002 0.00001 0.00003 0.00359 D42 3.13091 0.00003 0.00004 -0.00001 0.00003 3.13094 D43 -3.13893 0.00003 0.00002 -0.00000 0.00002 -3.13891 D44 -0.01157 0.00002 0.00004 -0.00003 0.00002 -0.01155 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001444 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.678544D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3768 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2166 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5191 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4137 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0063 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3971 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3925 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3902 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3884 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0831 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3893 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0834 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0782 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0898 -DE/DX = 0.0 ! ! R18 R(13,15) 1.095 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0908 -DE/DX = 0.0 ! ! R21 R(18,20) 1.091 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 124.1716 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.5633 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.2638 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.0559 -DE/DX = 0.0 ! ! A5 A(1,2,22) 115.3159 -DE/DX = 0.0 ! ! A6 A(3,2,22) 115.3349 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7253 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.0105 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.2616 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.3254 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.4712 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.2033 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6839 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.6667 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6485 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.2605 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.126 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.6134 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.5462 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.2863 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.1675 -DE/DX = 0.0 ! ! A22 A(3,8,7) 119.921 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2409 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.8332 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.5249 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.9829 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.2826 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3584 -DE/DX = 0.0 ! ! A29 A(14,13,16) 106.8777 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.5446 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.4387 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5219 -DE/DX = 0.0 ! ! A33 A(1,18,21) 114.1789 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.479 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.0848 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.9324 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 3.4197 -DE/DX = -0.0002 ! ! D2 D(17,1,2,22) 176.8411 -DE/DX = 0.0002 ! ! D3 D(18,1,2,3) -176.9936 -DE/DX = -0.0002 ! ! D4 D(18,1,2,22) -3.5722 -DE/DX = 0.0002 ! ! D5 D(2,1,18,19) 123.2301 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -120.3081 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 1.3937 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -57.1699 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 59.2919 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -179.0063 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 162.0 -DE/DX = 0.0007 ! ! D12 D(1,2,3,8) -18.589 -DE/DX = 0.0005 ! ! D13 D(22,2,3,4) -11.4203 -DE/DX = 0.0003 ! ! D14 D(22,2,3,8) 167.9907 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) 179.0689 -DE/DX = -0.0001 ! ! D16 D(2,3,4,13) -0.898 -DE/DX = -0.0001 ! ! D17 D(8,3,4,5) -0.3529 -DE/DX = 0.0001 ! ! D18 D(8,3,4,13) 179.6802 -DE/DX = 0.0001 ! ! D19 D(2,3,8,7) -179.3501 -DE/DX = 0.0001 ! ! D20 D(2,3,8,9) 1.4526 -DE/DX = 0.0002 ! ! D21 D(4,3,8,7) 0.0462 -DE/DX = -0.0001 ! ! D22 D(4,3,8,9) -179.151 -DE/DX = -0.0001 ! ! D23 D(3,4,5,6) 0.4246 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9304 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -179.6081 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) 0.0368 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) -178.3921 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -58.7436 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 62.3699 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 1.6417 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 121.2901 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -117.5963 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.1833 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) 179.7203 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -179.8248 -DE/DX = 0.0 ! ! D36 D(12,5,6,11) 0.0787 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.1379 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) 179.9137 -DE/DX = 0.0 ! ! D39 D(11,6,7,8) 179.959 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.0106 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.2038 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 179.3881 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -179.8472 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) -0.6629 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02674200 RMS(Int)= 0.01152372 Iteration 2 RMS(Cart)= 0.00061690 RMS(Int)= 0.01151775 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.01151775 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01151775 Iteration 1 RMS(Cart)= 0.01461698 RMS(Int)= 0.00631854 Iteration 2 RMS(Cart)= 0.00800893 RMS(Int)= 0.00705753 Iteration 3 RMS(Cart)= 0.00439092 RMS(Int)= 0.00797686 Iteration 4 RMS(Cart)= 0.00240810 RMS(Int)= 0.00858725 Iteration 5 RMS(Cart)= 0.00132088 RMS(Int)= 0.00894699 Iteration 6 RMS(Cart)= 0.00072459 RMS(Int)= 0.00915086 Iteration 7 RMS(Cart)= 0.00039751 RMS(Int)= 0.00926452 Iteration 8 RMS(Cart)= 0.00021807 RMS(Int)= 0.00932740 Iteration 9 RMS(Cart)= 0.00011964 RMS(Int)= 0.00936205 Iteration 10 RMS(Cart)= 0.00006564 RMS(Int)= 0.00938111 Iteration 11 RMS(Cart)= 0.00003601 RMS(Int)= 0.00939158 Iteration 12 RMS(Cart)= 0.00001976 RMS(Int)= 0.00939733 Iteration 13 RMS(Cart)= 0.00001084 RMS(Int)= 0.00940048 Iteration 14 RMS(Cart)= 0.00000595 RMS(Int)= 0.00940221 Iteration 15 RMS(Cart)= 0.00000326 RMS(Int)= 0.00940316 Iteration 16 RMS(Cart)= 0.00000179 RMS(Int)= 0.00940368 Iteration 17 RMS(Cart)= 0.00000098 RMS(Int)= 0.00940397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894911 -0.506705 0.793603 2 7 0 0.371644 0.025362 0.890086 3 6 0 1.322702 -0.117025 1.926303 4 6 0 2.623503 0.373960 1.694608 5 6 0 3.556306 0.289322 2.725089 6 6 0 3.232261 -0.260375 3.959928 7 6 0 1.943312 -0.728346 4.176643 8 6 0 0.986230 -0.652634 3.172302 9 1 0 -0.015191 -1.017829 3.334987 10 1 0 1.670570 -1.154092 5.134879 11 1 0 3.978675 -0.316579 4.742877 12 1 0 4.559909 0.661552 2.550284 13 6 0 3.012149 0.977581 0.367715 14 1 0 4.061852 1.270613 0.374009 15 1 0 2.874584 0.272890 -0.459192 16 1 0 2.431569 1.878186 0.134663 17 8 0 -1.410185 -1.204579 1.646910 18 6 0 -1.635119 -0.147233 -0.483322 19 1 0 -1.924858 -1.071345 -0.986038 20 1 0 -2.551521 0.381558 -0.215586 21 1 0 -1.059109 0.470079 -1.175113 22 1 0 0.672718 0.575638 0.103217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377159 0.000000 3 C 2.520450 1.413694 0.000000 4 C 3.737195 2.416536 1.409551 0.000000 5 C 4.917076 3.684967 2.406691 1.392543 0.000000 6 C 5.207672 4.205794 2.793313 2.429947 1.389964 7 C 4.421494 3.720171 2.413069 2.799685 2.396749 8 C 3.036149 2.458842 1.397356 2.432723 2.773548 9 H 2.737479 2.686155 2.141447 3.404501 3.851780 10 H 5.084042 4.593102 3.389909 3.883103 3.383272 11 H 6.275728 5.288818 3.876481 3.406652 2.148716 12 H 5.848574 4.550006 3.387483 2.136482 1.084588 13 C 4.201143 2.855145 2.545896 1.508657 2.515356 14 H 5.282463 3.928691 3.440654 2.148677 2.597323 15 H 4.048007 2.854212 2.872448 2.170739 3.256480 16 H 4.145767 2.871743 2.901797 2.175537 3.240344 17 O 1.216827 2.293568 2.954574 4.331824 5.297192 18 C 1.519100 2.437855 3.815221 4.811537 6.118445 19 H 2.132306 3.161729 4.465322 5.473789 6.757739 20 H 2.133501 3.145517 4.454871 5.516319 6.779500 21 H 2.203840 2.551446 3.954301 4.669708 6.045354 22 H 2.026218 1.006286 2.055700 2.525622 3.907847 6 7 8 9 10 6 C 0.000000 7 C 1.388290 0.000000 8 C 2.412235 1.389403 0.000000 9 H 3.392673 2.151260 1.078275 0.000000 10 H 2.148981 1.083450 2.138104 2.469812 0.000000 11 H 1.083191 2.152411 3.396229 4.292420 2.486452 12 H 2.144690 3.379858 3.858131 4.936356 4.280768 13 C 3.805913 4.308193 3.824612 4.685205 5.391634 14 H 3.986347 4.789997 4.581351 5.534134 5.853487 15 H 4.465526 4.833292 4.196454 4.940906 5.897420 16 H 4.455020 4.834254 4.209668 4.961412 5.897117 17 O 5.271990 4.227564 2.893833 2.197838 4.653980 18 C 6.591408 5.904079 4.526642 4.238112 6.595872 19 H 7.191393 6.460160 5.093284 4.724505 7.099266 20 H 7.162341 6.381778 5.006298 4.582338 6.986541 21 H 6.731870 6.252364 4.933955 4.862576 7.064353 22 H 4.703658 4.461792 3.320576 3.668336 5.413437 11 12 13 14 15 11 H 0.000000 12 H 2.470230 0.000000 13 C 4.663803 2.694261 0.000000 14 H 4.648990 2.314128 1.089855 0.000000 15 H 5.350515 3.471069 1.095120 1.760477 0.000000 16 H 5.333495 3.441693 1.096575 1.756204 1.768021 17 O 6.278007 6.319853 5.094624 6.139221 4.997782 18 C 7.671801 6.945161 4.856601 5.933025 4.529294 19 H 8.260862 7.586877 5.514053 6.570783 5.011904 20 H 8.229047 7.635500 5.625824 6.698861 5.432657 21 H 7.811575 6.744524 4.383266 5.409702 4.003170 22 H 5.766442 4.594102 2.388400 3.470238 2.292635 16 17 18 19 20 16 H 0.000000 17 O 5.152611 0.000000 18 C 4.584995 2.388821 0.000000 19 H 5.379048 2.686085 1.091171 0.000000 20 H 5.214763 2.699513 1.091373 1.759894 0.000000 21 H 3.985363 3.300234 1.091529 1.777992 1.776463 22 H 2.188876 3.144939 2.488510 3.262886 3.245769 21 22 21 H 0.000000 22 H 2.155109 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0682484 0.7654566 0.5639750 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.1025545762 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.11D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.03D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.007666 0.001326 0.003414 Rot= 0.999994 0.001317 -0.001063 0.003024 Ang= 0.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.729038388 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339768 0.001114393 0.000006852 2 7 0.000548856 -0.001888406 -0.000147360 3 6 -0.001622036 0.004598631 0.001971521 4 6 0.000290820 -0.000819892 -0.000626240 5 6 0.000004384 -0.000363337 -0.000395328 6 6 0.000018030 0.000200260 0.000378119 7 6 0.000223351 -0.000008042 -0.000274394 8 6 0.000363141 -0.002087613 0.000141270 9 1 0.000213952 0.000193371 -0.000020032 10 1 -0.000045200 -0.000000911 -0.000013236 11 1 0.000002666 -0.000012754 -0.000034929 12 1 -0.000073234 0.000012945 -0.000029595 13 6 0.000006426 0.000002149 -0.000035326 14 1 -0.000079429 -0.000057293 -0.000054992 15 1 0.000071574 0.000049652 -0.000078131 16 1 0.000017341 -0.000001534 0.000052374 17 8 -0.000175212 -0.000261150 -0.000553399 18 6 -0.000066527 -0.000047172 -0.000104061 19 1 0.000057089 0.000218665 0.000033552 20 1 0.000157213 -0.000117954 -0.000020339 21 1 -0.000084077 -0.000175884 0.000084666 22 1 -0.000168897 -0.000548124 -0.000280990 ------------------------------------------------------------------- Cartesian Forces: Max 0.004598631 RMS 0.000781013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001866365 RMS 0.000416484 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 20 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00013 0.00221 0.00498 0.01377 0.01719 Eigenvalues --- 0.01887 0.01969 0.02141 0.02191 0.02246 Eigenvalues --- 0.02306 0.02356 0.02524 0.04402 0.06017 Eigenvalues --- 0.06368 0.06756 0.06900 0.12637 0.13198 Eigenvalues --- 0.14581 0.15397 0.15640 0.15731 0.15778 Eigenvalues --- 0.15921 0.15998 0.16181 0.16517 0.19534 Eigenvalues --- 0.21008 0.21933 0.22297 0.23377 0.23697 Eigenvalues --- 0.24559 0.28239 0.32003 0.32973 0.33683 Eigenvalues --- 0.34198 0.34450 0.34678 0.34742 0.35050 Eigenvalues --- 0.35473 0.35608 0.35636 0.36165 0.37381 Eigenvalues --- 0.40074 0.41714 0.42696 0.46940 0.47262 Eigenvalues --- 0.47519 0.47659 0.53222 0.899041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.17065624D-04 EMin= 1.31874725D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02887967 RMS(Int)= 0.00046742 Iteration 2 RMS(Cart)= 0.00063319 RMS(Int)= 0.00009101 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00009101 Iteration 1 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000221 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60245 -0.00045 0.00000 -0.00139 -0.00139 2.60106 R2 2.29947 -0.00016 0.00000 0.00004 0.00004 2.29951 R3 2.87068 -0.00005 0.00000 0.00050 0.00050 2.87119 R4 2.67149 0.00014 0.00000 -0.00166 -0.00166 2.66983 R5 1.90160 -0.00013 0.00000 -0.00039 -0.00039 1.90122 R6 2.66366 -0.00001 0.00000 0.00127 0.00132 2.66498 R7 2.64062 0.00050 0.00000 0.00051 0.00056 2.64118 R8 2.63152 -0.00022 0.00000 -0.00090 -0.00090 2.63062 R9 2.85095 0.00010 0.00000 0.00032 0.00032 2.85127 R10 2.62665 0.00013 0.00000 0.00074 0.00069 2.62734 R11 2.04957 -0.00006 0.00000 -0.00012 -0.00012 2.04946 R12 2.62349 0.00004 0.00000 -0.00040 -0.00045 2.62303 R13 2.04693 -0.00002 0.00000 -0.00016 -0.00016 2.04678 R14 2.62559 0.00005 0.00000 0.00045 0.00045 2.62604 R15 2.04742 0.00000 0.00000 0.00006 0.00006 2.04749 R16 2.03764 -0.00027 0.00000 -0.00061 -0.00061 2.03704 R17 2.05953 -0.00009 0.00000 -0.00029 -0.00029 2.05924 R18 2.06948 0.00002 0.00000 0.00057 0.00057 2.07005 R19 2.07223 -0.00002 0.00000 -0.00045 -0.00045 2.07177 R20 2.06201 -0.00022 0.00000 -0.00060 -0.00060 2.06141 R21 2.06240 -0.00019 0.00000 -0.00065 -0.00065 2.06174 R22 2.06269 -0.00020 0.00000 -0.00050 -0.00050 2.06219 A1 2.16747 0.00073 0.00000 0.00270 0.00270 2.17017 A2 1.99940 -0.00036 0.00000 -0.00104 -0.00104 1.99836 A3 2.11629 -0.00036 0.00000 -0.00164 -0.00164 2.11465 A4 2.25384 0.00187 0.00000 0.00913 0.00904 2.26288 A5 2.01712 -0.00128 0.00000 -0.00759 -0.00769 2.00943 A6 2.01192 -0.00059 0.00000 -0.00213 -0.00223 2.00969 A7 2.05474 -0.00157 0.00000 -0.00378 -0.00432 2.05042 A8 2.12964 0.00162 0.00000 0.00589 0.00536 2.13500 A9 2.09705 0.00002 0.00000 0.00103 0.00070 2.09775 A10 2.06618 0.00007 0.00000 -0.00042 -0.00033 2.06585 A11 2.11961 -0.00004 0.00000 0.00128 0.00124 2.12085 A12 2.09740 -0.00002 0.00000 -0.00087 -0.00091 2.09649 A13 2.12385 0.00007 0.00000 0.00049 0.00048 2.12433 A14 2.07112 -0.00009 0.00000 -0.00039 -0.00039 2.07073 A15 2.08821 0.00001 0.00000 -0.00010 -0.00009 2.08812 A16 2.08110 -0.00008 0.00000 -0.00059 -0.00065 2.08044 A17 2.09673 0.00002 0.00000 0.00011 0.00013 2.09686 A18 2.10535 0.00006 0.00000 0.00051 0.00053 2.10588 A19 2.10406 0.00017 0.00000 0.00144 0.00142 2.10548 A20 2.09930 -0.00004 0.00000 -0.00005 -0.00005 2.09925 A21 2.07982 -0.00013 0.00000 -0.00137 -0.00137 2.07845 A22 2.09391 -0.00024 0.00000 -0.00148 -0.00140 2.09251 A23 2.08057 0.00011 0.00000 -0.00023 -0.00029 2.08029 A24 2.10858 0.00013 0.00000 0.00183 0.00177 2.11035 A25 1.92903 0.00003 0.00000 -0.00038 -0.00038 1.92865 A26 1.95443 0.00016 0.00000 0.00182 0.00182 1.95625 A27 1.95965 -0.00008 0.00000 -0.00055 -0.00055 1.95911 A28 1.87377 -0.00011 0.00000 -0.00257 -0.00257 1.87121 A29 1.86539 0.00000 0.00000 0.00070 0.00070 1.86608 A30 1.87706 -0.00001 0.00000 0.00086 0.00086 1.87792 A31 1.89256 0.00009 0.00000 0.00030 0.00030 1.89287 A32 1.89398 -0.00004 0.00000 -0.00038 -0.00038 1.89360 A33 1.99263 0.00000 0.00000 0.00053 0.00053 1.99316 A34 1.87591 -0.00002 0.00000 0.00005 0.00005 1.87596 A35 1.90402 -0.00008 0.00000 -0.00066 -0.00066 1.90336 A36 1.90135 0.00004 0.00000 0.00014 0.00014 1.90149 D1 0.01644 -0.00014 0.00000 0.01201 0.01198 0.02842 D2 3.12993 -0.00029 0.00000 -0.01529 -0.01527 3.11466 D3 -3.13231 0.00006 0.00000 0.01515 0.01513 -3.11718 D4 -0.01881 -0.00009 0.00000 -0.01215 -0.01212 -0.03094 D5 2.14994 -0.00011 0.00000 -0.00288 -0.00288 2.14706 D6 -2.10062 -0.00010 0.00000 -0.00286 -0.00286 -2.10348 D7 0.02346 -0.00007 0.00000 -0.00261 -0.00261 0.02086 D8 -0.99857 0.00009 0.00000 0.00018 0.00018 -0.99840 D9 1.03406 0.00010 0.00000 0.00020 0.00020 1.03425 D10 -3.12505 0.00013 0.00000 0.00045 0.00045 -3.12460 D11 2.98451 -0.00053 0.00000 0.00000 0.00000 2.98451 D12 -0.22063 0.00069 0.00000 0.05684 0.05684 -0.16379 D13 -0.12905 -0.00038 0.00000 0.02731 0.02733 -0.10172 D14 2.94899 0.00085 0.00000 0.08415 0.08417 3.03316 D15 3.09738 0.00081 0.00000 0.03466 0.03451 3.13189 D16 -0.04566 0.00079 0.00000 0.03623 0.03609 -0.00957 D17 0.01810 -0.00045 0.00000 -0.02126 -0.02124 -0.00314 D18 -3.12494 -0.00047 0.00000 -0.01969 -0.01966 3.13858 D19 -3.10080 -0.00068 0.00000 -0.03364 -0.03379 -3.13459 D20 0.05795 -0.00078 0.00000 -0.04159 -0.04170 0.01625 D21 -0.02426 0.00052 0.00000 0.02438 0.02438 0.00012 D22 3.13448 0.00042 0.00000 0.01643 0.01647 -3.13223 D23 -0.00169 0.00009 0.00000 0.00561 0.00557 0.00388 D24 3.13673 0.00011 0.00000 0.00534 0.00533 -3.14113 D25 3.14134 0.00010 0.00000 0.00406 0.00401 -3.13784 D26 -0.00343 0.00012 0.00000 0.00379 0.00376 0.00033 D27 -3.11247 0.00002 0.00000 -0.01229 -0.01229 -3.12476 D28 -1.02421 0.00001 0.00000 -0.01459 -0.01459 -1.03881 D29 1.08963 0.00005 0.00000 -0.01255 -0.01256 1.07707 D30 0.02765 -0.00000 0.00000 -0.01069 -0.01068 0.01697 D31 2.11590 -0.00001 0.00000 -0.01299 -0.01298 2.10292 D32 -2.05344 0.00003 0.00000 -0.01095 -0.01094 -2.06439 D33 -0.00861 0.00022 0.00000 0.00706 0.00707 -0.00153 D34 3.13812 0.00001 0.00000 0.00078 0.00080 3.13891 D35 3.13619 0.00020 0.00000 0.00734 0.00732 -3.13968 D36 -0.00027 -0.00001 0.00000 0.00106 0.00104 0.00077 D37 0.00251 -0.00016 0.00000 -0.00416 -0.00414 -0.00163 D38 -3.13460 -0.00021 0.00000 -0.00798 -0.00799 3.14059 D39 3.13895 0.00005 0.00000 0.00215 0.00217 3.14111 D40 0.00183 -0.00000 0.00000 -0.00167 -0.00168 0.00015 D41 0.01384 -0.00021 0.00000 -0.01150 -0.01152 0.00231 D42 3.13800 -0.00011 0.00000 -0.00345 -0.00350 3.13450 D43 -3.13218 -0.00016 0.00000 -0.00773 -0.00772 -3.13990 D44 -0.00802 -0.00006 0.00000 0.00033 0.00031 -0.00771 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.112795 0.001800 NO RMS Displacement 0.028940 0.001200 NO Predicted change in Energy=-1.619034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907848 -0.483123 0.804340 2 7 0 0.363707 0.034478 0.903202 3 6 0 1.308861 -0.089093 1.946014 4 6 0 2.613896 0.386005 1.701141 5 6 0 3.556845 0.284123 2.720119 6 6 0 3.241886 -0.273055 3.954368 7 6 0 1.953543 -0.738591 4.178269 8 6 0 0.985811 -0.649521 3.184961 9 1 0 -0.014299 -1.015519 3.351730 10 1 0 1.689298 -1.176831 5.133284 11 1 0 3.996320 -0.341891 4.728455 12 1 0 4.561760 0.648483 2.536853 13 6 0 2.996199 0.992809 0.373663 14 1 0 4.046710 1.282422 0.374761 15 1 0 2.854124 0.291650 -0.455880 16 1 0 2.416615 1.895537 0.147585 17 8 0 -1.448876 -1.144891 1.670408 18 6 0 -1.620072 -0.160001 -0.498274 19 1 0 -1.911932 -1.097295 -0.973942 20 1 0 -2.534268 0.388341 -0.266100 21 1 0 -1.024350 0.425515 -1.200516 22 1 0 0.683157 0.540449 0.094409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376422 0.000000 3 C 2.524377 1.412814 0.000000 4 C 3.736619 2.413220 1.410248 0.000000 5 C 4.918573 3.682341 2.406649 1.392066 0.000000 6 C 5.214125 4.205723 2.793548 2.430177 1.390330 7 C 4.431278 3.721730 2.412555 2.799454 2.396398 8 C 3.046472 2.461969 1.397652 2.434071 2.774525 9 H 2.751558 2.690850 2.141274 3.405309 3.852412 10 H 5.095700 4.595439 3.389188 3.882904 3.383118 11 H 6.282475 5.288676 3.876638 3.406693 2.149058 12 H 5.847969 4.546368 3.387397 2.135762 1.084526 13 C 4.195884 2.851109 2.547530 1.508829 2.514441 14 H 5.277246 3.924426 3.441759 2.148441 2.595625 15 H 4.042383 2.848757 2.881302 2.172407 3.252820 16 H 4.140218 2.872095 2.898314 2.175119 3.242639 17 O 1.216849 2.294553 2.965768 4.341740 5.310481 18 C 1.519366 2.436665 3.815524 4.802295 6.111936 19 H 2.132529 3.159606 4.462748 5.462542 6.742546 20 H 2.133198 3.144956 4.459936 5.511228 6.784543 21 H 2.204233 2.550538 3.950867 4.653817 6.031477 22 H 2.020643 1.006082 2.053356 2.516584 3.901043 6 7 8 9 10 6 C 0.000000 7 C 1.388050 0.000000 8 C 2.413211 1.389640 0.000000 9 H 3.393695 2.152268 1.077955 0.000000 10 H 2.148763 1.083482 2.137502 2.470263 0.000000 11 H 1.083107 2.152443 3.397083 4.293508 2.486636 12 H 2.144912 3.379499 3.859050 4.936926 4.280685 13 C 3.805814 4.308121 3.826527 4.686723 5.391598 14 H 3.985076 4.788790 4.582437 5.534860 5.852252 15 H 4.463131 4.831954 4.199062 4.943120 5.895084 16 H 4.458190 4.837301 4.213096 4.964891 5.901325 17 O 5.289595 4.246280 2.909804 2.213953 4.673400 18 C 6.593742 5.914013 4.538334 4.258280 6.610622 19 H 7.178401 6.451034 5.088604 4.724313 7.090373 20 H 7.184271 6.415827 5.037652 4.627068 7.031474 21 H 6.727674 6.257341 4.942556 4.880546 7.074491 22 H 4.701932 4.464049 3.325529 3.676632 5.417715 11 12 13 14 15 11 H 0.000000 12 H 2.470563 0.000000 13 C 4.663248 2.692384 0.000000 14 H 4.647105 2.311233 1.089701 0.000000 15 H 5.346337 3.464073 1.095422 1.758936 0.000000 16 H 5.337221 3.444618 1.096334 1.756340 1.768627 17 O 6.296556 6.332034 5.100000 6.145894 5.010046 18 C 7.674350 6.934024 4.837272 5.912291 4.497134 19 H 8.245933 7.568494 5.502211 6.556482 4.991277 20 H 8.253932 7.633991 5.600066 6.672282 5.392600 21 H 7.806968 6.724750 4.354846 5.378795 3.951578 22 H 5.764543 4.584840 2.373347 3.455808 2.253401 16 17 18 19 20 16 H 0.000000 17 O 5.148321 0.000000 18 C 4.575720 2.387991 0.000000 19 H 5.380631 2.685009 1.090854 0.000000 20 H 5.191725 2.697951 1.091027 1.759392 0.000000 21 H 3.977259 3.299788 1.091264 1.777100 1.776054 22 H 2.200901 3.141609 2.479268 3.249318 3.241131 21 22 21 H 0.000000 22 H 2.146072 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0683551 0.7646605 0.5630266 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.9499788065 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.09D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.45D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.013848 0.023152 0.012833 Rot= 0.999997 0.000347 -0.000824 0.002208 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.729193128 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212796 0.000246821 0.000208206 2 7 0.000167799 -0.000343270 -0.000348208 3 6 0.000133728 -0.000174916 0.000037859 4 6 -0.000163457 0.000253562 0.000131065 5 6 0.000035255 -0.000021135 0.000036059 6 6 0.000014773 0.000031250 -0.000065923 7 6 -0.000149122 -0.000043962 0.000061953 8 6 0.000105151 -0.000001414 -0.000220878 9 1 -0.000140480 -0.000006148 0.000017108 10 1 0.000013125 -0.000005118 0.000004339 11 1 -0.000011786 -0.000005999 0.000010053 12 1 -0.000007200 0.000000891 -0.000000599 13 6 -0.000026965 0.000073677 0.000024376 14 1 0.000010005 -0.000027844 -0.000003612 15 1 0.000011514 0.000000956 -0.000023331 16 1 -0.000024485 -0.000050767 -0.000000381 17 8 0.000225322 0.000056563 0.000128201 18 6 0.000029326 0.000004864 0.000024178 19 1 0.000004350 0.000010717 0.000003154 20 1 -0.000017928 0.000000843 -0.000000837 21 1 -0.000011693 -0.000007491 -0.000010261 22 1 0.000015566 0.000007920 -0.000012522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348208 RMS 0.000108466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725023 RMS 0.000134466 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 20 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.55D-04 DEPred=-1.62D-04 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.1730D+00 4.3025D-01 Trust test= 9.56D-01 RLast= 1.43D-01 DXMaxT set to 6.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00221 0.00499 0.01377 0.01716 Eigenvalues --- 0.01879 0.01939 0.02141 0.02192 0.02246 Eigenvalues --- 0.02301 0.02355 0.02526 0.04402 0.06015 Eigenvalues --- 0.06366 0.06754 0.06901 0.12635 0.13191 Eigenvalues --- 0.14572 0.15408 0.15639 0.15730 0.15779 Eigenvalues --- 0.15920 0.15998 0.16181 0.16518 0.19555 Eigenvalues --- 0.21005 0.21965 0.22306 0.23382 0.23708 Eigenvalues --- 0.24605 0.28568 0.32006 0.32973 0.33699 Eigenvalues --- 0.34200 0.34466 0.34679 0.34738 0.35062 Eigenvalues --- 0.35473 0.35608 0.35637 0.36172 0.37376 Eigenvalues --- 0.40547 0.41715 0.42869 0.46938 0.47262 Eigenvalues --- 0.47554 0.47656 0.54754 0.898961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.64113738D-06 EMin= 1.31876153D-04 Quartic linear search produced a step of -0.02663. Iteration 1 RMS(Cart)= 0.00353950 RMS(Int)= 0.00000999 Iteration 2 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60106 -0.00016 0.00004 -0.00015 -0.00011 2.60095 R2 2.29951 -0.00004 -0.00000 -0.00001 -0.00001 2.29950 R3 2.87119 -0.00001 -0.00001 -0.00018 -0.00019 2.87099 R4 2.66983 -0.00013 0.00004 0.00012 0.00017 2.67000 R5 1.90122 0.00002 0.00001 0.00002 0.00003 1.90125 R6 2.66498 -0.00014 -0.00004 -0.00039 -0.00043 2.66456 R7 2.64118 -0.00015 -0.00001 -0.00011 -0.00013 2.64105 R8 2.63062 0.00004 0.00002 0.00009 0.00012 2.63074 R9 2.85127 -0.00001 -0.00001 -0.00002 -0.00003 2.85124 R10 2.62734 0.00003 -0.00002 -0.00001 -0.00003 2.62732 R11 2.04946 -0.00001 0.00000 -0.00002 -0.00002 2.04944 R12 2.62303 0.00006 0.00001 0.00015 0.00017 2.62320 R13 2.04678 -0.00000 0.00000 0.00001 0.00001 2.04679 R14 2.62604 -0.00008 -0.00001 -0.00013 -0.00014 2.62590 R15 2.04749 0.00000 -0.00000 -0.00000 -0.00001 2.04748 R16 2.03704 0.00014 0.00002 0.00015 0.00016 2.03720 R17 2.05924 0.00000 0.00001 -0.00000 0.00001 2.05924 R18 2.07005 0.00002 -0.00002 0.00010 0.00009 2.07013 R19 2.07177 -0.00003 0.00001 -0.00014 -0.00013 2.07165 R20 2.06141 -0.00001 0.00002 0.00005 0.00006 2.06148 R21 2.06174 0.00002 0.00002 -0.00006 -0.00004 2.06170 R22 2.06219 -0.00000 0.00001 -0.00004 -0.00002 2.06217 A1 2.17017 -0.00041 -0.00007 -0.00069 -0.00076 2.16941 A2 1.99836 0.00021 0.00003 0.00039 0.00042 1.99878 A3 2.11465 0.00019 0.00004 0.00030 0.00034 2.11499 A4 2.26288 -0.00073 -0.00024 -0.00175 -0.00199 2.26089 A5 2.00943 0.00038 0.00020 0.00083 0.00104 2.01047 A6 2.00969 0.00035 0.00006 0.00087 0.00093 2.01062 A7 2.05042 0.00035 0.00012 0.00041 0.00054 2.05096 A8 2.13500 -0.00047 -0.00014 -0.00064 -0.00077 2.13423 A9 2.09775 0.00012 -0.00002 0.00024 0.00023 2.09798 A10 2.06585 -0.00008 0.00001 -0.00012 -0.00012 2.06574 A11 2.12085 -0.00001 -0.00003 -0.00017 -0.00020 2.12064 A12 2.09649 0.00008 0.00002 0.00029 0.00032 2.09681 A13 2.12433 -0.00002 -0.00001 -0.00007 -0.00008 2.12424 A14 2.07073 0.00001 0.00001 0.00001 0.00002 2.07075 A15 2.08812 0.00001 0.00000 0.00006 0.00006 2.08818 A16 2.08044 0.00003 0.00002 0.00015 0.00017 2.08061 A17 2.09686 0.00000 -0.00000 0.00002 0.00001 2.09688 A18 2.10588 -0.00003 -0.00001 -0.00017 -0.00018 2.10570 A19 2.10548 -0.00009 -0.00004 -0.00024 -0.00028 2.10520 A20 2.09925 0.00003 0.00000 -0.00000 -0.00000 2.09925 A21 2.07845 0.00006 0.00004 0.00024 0.00028 2.07873 A22 2.09251 0.00003 0.00004 0.00004 0.00008 2.09259 A23 2.08029 -0.00004 0.00001 -0.00001 -0.00000 2.08028 A24 2.11035 0.00000 -0.00005 -0.00002 -0.00007 2.11028 A25 1.92865 -0.00000 0.00001 0.00006 0.00007 1.92872 A26 1.95625 0.00002 -0.00005 0.00007 0.00002 1.95627 A27 1.95911 -0.00002 0.00001 -0.00015 -0.00013 1.95897 A28 1.87121 -0.00002 0.00007 -0.00024 -0.00017 1.87104 A29 1.86608 0.00004 -0.00002 0.00043 0.00041 1.86649 A30 1.87792 -0.00001 -0.00002 -0.00017 -0.00020 1.87773 A31 1.89287 -0.00001 -0.00001 0.00007 0.00006 1.89293 A32 1.89360 0.00000 0.00001 0.00002 0.00003 1.89364 A33 1.99316 0.00002 -0.00001 0.00002 0.00000 1.99317 A34 1.87596 -0.00001 -0.00000 -0.00011 -0.00011 1.87585 A35 1.90336 -0.00001 0.00002 -0.00025 -0.00024 1.90313 A36 1.90149 -0.00001 -0.00000 0.00025 0.00024 1.90173 D1 0.02842 -0.00009 -0.00032 0.00056 0.00025 0.02866 D2 3.11466 0.00011 0.00041 -0.00051 -0.00011 3.11455 D3 -3.11718 -0.00010 -0.00040 0.00124 0.00084 -3.11634 D4 -0.03094 0.00010 0.00032 0.00016 0.00049 -0.03045 D5 2.14706 0.00000 0.00008 -0.00872 -0.00864 2.13842 D6 -2.10348 -0.00000 0.00008 -0.00880 -0.00872 -2.11220 D7 0.02086 0.00001 0.00007 -0.00845 -0.00838 0.01247 D8 -0.99840 -0.00001 -0.00000 -0.00807 -0.00807 -1.00647 D9 1.03425 -0.00001 -0.00001 -0.00815 -0.00815 1.02610 D10 -3.12460 -0.00000 -0.00001 -0.00780 -0.00782 -3.13242 D11 2.98451 0.00036 -0.00000 0.00000 0.00000 2.98451 D12 -0.16379 0.00026 -0.00151 0.00234 0.00083 -0.16297 D13 -0.10172 0.00016 -0.00073 0.00108 0.00035 -0.10137 D14 3.03316 0.00006 -0.00224 0.00342 0.00117 3.03433 D15 3.13189 -0.00005 -0.00092 0.00189 0.00098 3.13286 D16 -0.00957 -0.00005 -0.00096 0.00212 0.00117 -0.00841 D17 -0.00314 0.00005 0.00057 -0.00039 0.00017 -0.00297 D18 3.13858 0.00005 0.00052 -0.00016 0.00036 3.13895 D19 -3.13459 0.00006 0.00090 -0.00165 -0.00074 -3.13533 D20 0.01625 0.00004 0.00111 -0.00291 -0.00180 0.01445 D21 0.00012 -0.00004 -0.00065 0.00075 0.00011 0.00022 D22 -3.13223 -0.00006 -0.00044 -0.00051 -0.00095 -3.13318 D23 0.00388 -0.00002 -0.00015 -0.00002 -0.00017 0.00371 D24 -3.14113 -0.00001 -0.00014 0.00026 0.00011 -3.14101 D25 -3.13784 -0.00002 -0.00011 -0.00025 -0.00036 -3.13820 D26 0.00033 -0.00001 -0.00010 0.00003 -0.00007 0.00026 D27 -3.12476 0.00001 0.00033 -0.00350 -0.00317 -3.12794 D28 -1.03881 -0.00001 0.00039 -0.00371 -0.00332 -1.04213 D29 1.07707 -0.00002 0.00033 -0.00399 -0.00366 1.07341 D30 0.01697 0.00001 0.00028 -0.00326 -0.00298 0.01399 D31 2.10292 -0.00001 0.00035 -0.00348 -0.00313 2.09979 D32 -2.06439 -0.00002 0.00029 -0.00375 -0.00346 -2.06785 D33 -0.00153 -0.00001 -0.00019 0.00007 -0.00012 -0.00165 D34 3.13891 0.00001 -0.00002 0.00011 0.00009 3.13901 D35 -3.13968 -0.00002 -0.00019 -0.00021 -0.00040 -3.14008 D36 0.00077 -0.00000 -0.00003 -0.00017 -0.00020 0.00057 D37 -0.00163 0.00001 0.00011 0.00030 0.00040 -0.00122 D38 3.14059 0.00002 0.00021 -0.00004 0.00017 3.14077 D39 3.14111 -0.00000 -0.00006 0.00025 0.00020 3.14131 D40 0.00015 0.00000 0.00004 -0.00008 -0.00003 0.00012 D41 0.00231 0.00001 0.00031 -0.00071 -0.00040 0.00191 D42 3.13450 0.00003 0.00009 0.00058 0.00068 3.13518 D43 -3.13990 0.00001 0.00021 -0.00038 -0.00017 -3.14007 D44 -0.00771 0.00002 -0.00001 0.00091 0.00090 -0.00681 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.016460 0.001800 NO RMS Displacement 0.003540 0.001200 NO Predicted change in Energy=-1.934585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907145 -0.481390 0.805489 2 7 0 0.364485 0.036349 0.901793 3 6 0 1.309431 -0.087427 1.944890 4 6 0 2.614896 0.386167 1.700694 5 6 0 3.557334 0.282604 2.720058 6 6 0 3.241016 -0.274652 3.953909 7 6 0 1.951866 -0.738472 4.177270 8 6 0 0.984983 -0.647902 3.183375 9 1 0 -0.016000 -1.011950 3.349734 10 1 0 1.686684 -1.176570 5.132088 11 1 0 3.994952 -0.344782 4.728374 12 1 0 4.562739 0.645916 2.537461 13 6 0 2.997979 0.993325 0.373623 14 1 0 4.048007 1.284690 0.375999 15 1 0 2.858316 0.291706 -0.456000 16 1 0 2.416842 1.894712 0.146501 17 8 0 -1.446205 -1.141760 1.673840 18 6 0 -1.621339 -0.161289 -0.496672 19 1 0 -1.906005 -1.099881 -0.974212 20 1 0 -2.539750 0.379631 -0.263824 21 1 0 -1.029756 0.429770 -1.197749 22 1 0 0.683760 0.541205 0.092214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376361 0.000000 3 C 2.523222 1.412902 0.000000 4 C 3.736151 2.413497 1.410022 0.000000 5 C 4.917402 3.682529 2.406425 1.392127 0.000000 6 C 5.211768 4.205540 2.793248 2.430162 1.390316 7 C 4.428198 3.721407 2.412489 2.799616 2.396579 8 C 3.043389 2.461469 1.397586 2.433980 2.774436 9 H 2.747511 2.690002 2.141283 3.405242 3.852412 10 H 5.092218 4.595081 3.389216 3.883064 3.383254 11 H 6.279988 5.288504 3.876344 3.406712 2.149059 12 H 5.847237 4.546682 3.387174 2.135823 1.084517 13 C 4.196580 2.851326 2.547175 1.508811 2.514709 14 H 5.277976 3.924685 3.441500 2.148480 2.596064 15 H 4.045705 2.850965 2.882197 2.172442 3.252085 16 H 4.138721 2.869869 2.896452 2.174960 3.243889 17 O 1.216844 2.294035 2.962873 4.339105 5.306486 18 C 1.519263 2.436855 3.815244 4.803521 6.112532 19 H 2.132508 3.156824 4.459288 5.459122 6.738470 20 H 2.133116 3.148188 4.462370 5.516317 6.788770 21 H 2.204134 2.550836 3.951641 4.656862 6.034258 22 H 2.021247 1.006099 2.054032 2.518041 3.902547 6 7 8 9 10 6 C 0.000000 7 C 1.388138 0.000000 8 C 2.413032 1.389565 0.000000 9 H 3.393639 2.152231 1.078040 0.000000 10 H 2.148839 1.083480 2.137605 2.470429 0.000000 11 H 1.083113 2.152420 3.396884 4.293425 2.486555 12 H 2.144930 3.379669 3.858952 4.936917 4.280798 13 C 3.805954 4.308272 3.826289 4.686409 5.391746 14 H 3.985502 4.789222 4.582400 5.534781 5.852694 15 H 4.462569 4.832195 4.199678 4.944170 5.895361 16 H 4.458897 4.837040 4.211616 4.962671 5.901015 17 O 5.283998 4.239892 2.904009 2.207025 4.666442 18 C 6.592649 5.911570 4.535686 4.253890 6.607325 19 H 7.173507 6.446049 5.084056 4.719784 7.085210 20 H 7.185723 6.414677 5.036144 4.622079 7.028540 21 H 6.728691 6.256651 4.941133 4.877075 7.072921 22 H 4.702964 4.464678 3.325656 3.676056 5.418204 11 12 13 14 15 11 H 0.000000 12 H 2.470620 0.000000 13 C 4.663512 2.692835 0.000000 14 H 4.647705 2.311904 1.089705 0.000000 15 H 5.345540 3.462850 1.095467 1.758865 0.000000 16 H 5.338476 3.446891 1.096268 1.756558 1.768483 17 O 6.290592 6.328431 5.099013 6.144788 5.011980 18 C 7.673168 6.935442 4.840314 5.915564 4.502684 19 H 8.240811 7.564675 5.499749 6.554351 4.990372 20 H 8.255250 7.639598 5.607977 6.680348 5.402201 21 H 7.808109 6.728634 4.359984 5.384353 3.960601 22 H 5.765670 4.586576 2.374703 3.457089 2.256431 16 17 18 19 20 16 H 0.000000 17 O 5.145489 0.000000 18 C 4.576867 2.388120 0.000000 19 H 5.376857 2.688001 1.090888 0.000000 20 H 5.199196 2.695369 1.091005 1.759330 0.000000 21 H 3.978957 3.299873 1.091251 1.776968 1.776178 22 H 2.199659 3.141761 2.480678 3.246123 3.247135 21 22 21 H 0.000000 22 H 2.147687 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0680892 0.7652191 0.5633022 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.0254741009 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.09D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.47D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000185 0.001175 0.000378 Rot= 1.000000 0.000083 -0.000067 0.000185 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(RB3LYP) = -479.729195069 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144380 0.000299797 0.000159117 2 7 0.000173398 -0.000363676 -0.000225455 3 6 0.000037586 -0.000250056 -0.000065290 4 6 -0.000085339 0.000295508 0.000118340 5 6 0.000002381 0.000003730 0.000012587 6 6 0.000003493 0.000005367 -0.000011088 7 6 -0.000005533 -0.000005425 0.000003199 8 6 0.000012951 0.000009518 -0.000004056 9 1 -0.000000325 -0.000004011 0.000001386 10 1 0.000002057 0.000000115 -0.000000490 11 1 0.000000081 0.000000142 0.000001607 12 1 0.000000445 -0.000000960 -0.000001061 13 6 0.000002482 0.000005345 0.000003840 14 1 0.000000406 -0.000002593 -0.000001217 15 1 0.000000398 -0.000000502 -0.000002285 16 1 -0.000001362 -0.000002625 0.000000340 17 8 -0.000005060 0.000010271 0.000004665 18 6 -0.000002163 0.000004479 0.000010737 19 1 0.000001505 -0.000003242 -0.000002288 20 1 0.000000835 0.000000339 -0.000000625 21 1 -0.000000774 0.000000147 -0.000005335 22 1 0.000006916 -0.000001668 0.000003372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363676 RMS 0.000089375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357439 RMS 0.000052796 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 20 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.94D-06 DEPred=-1.93D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 1.1730D+00 6.7109D-02 Trust test= 1.00D+00 RLast= 2.24D-02 DXMaxT set to 6.97D-01 ITU= 1 1 0 Eigenvalues --- 0.00013 0.00220 0.00497 0.01373 0.01722 Eigenvalues --- 0.01880 0.01960 0.02142 0.02193 0.02247 Eigenvalues --- 0.02302 0.02356 0.02527 0.04405 0.06015 Eigenvalues --- 0.06366 0.06754 0.06895 0.12632 0.13187 Eigenvalues --- 0.14585 0.15396 0.15640 0.15729 0.15779 Eigenvalues --- 0.15914 0.16000 0.16177 0.16517 0.19553 Eigenvalues --- 0.21031 0.21925 0.22302 0.23378 0.23737 Eigenvalues --- 0.24606 0.28479 0.32004 0.32973 0.33656 Eigenvalues --- 0.34197 0.34454 0.34679 0.34742 0.35057 Eigenvalues --- 0.35473 0.35608 0.35638 0.36174 0.37373 Eigenvalues --- 0.40332 0.41823 0.42793 0.46969 0.47264 Eigenvalues --- 0.47583 0.47686 0.55281 0.899061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.19451430D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21638 -0.21638 Iteration 1 RMS(Cart)= 0.00071916 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60095 0.00001 -0.00002 0.00007 0.00004 2.60099 R2 2.29950 -0.00000 -0.00000 0.00000 -0.00000 2.29950 R3 2.87099 -0.00000 -0.00004 0.00002 -0.00002 2.87097 R4 2.67000 0.00002 0.00004 0.00001 0.00004 2.67004 R5 1.90125 -0.00000 0.00001 -0.00001 0.00000 1.90125 R6 2.66456 0.00001 -0.00009 0.00011 0.00002 2.66457 R7 2.64105 -0.00000 -0.00003 0.00002 -0.00000 2.64105 R8 2.63074 0.00000 0.00003 -0.00001 0.00001 2.63075 R9 2.85124 -0.00000 -0.00001 0.00001 0.00000 2.85124 R10 2.62732 -0.00001 -0.00001 -0.00002 -0.00002 2.62729 R11 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R12 2.62320 0.00000 0.00004 -0.00003 0.00000 2.62320 R13 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R14 2.62590 0.00000 -0.00003 0.00003 -0.00000 2.62590 R15 2.04748 -0.00000 -0.00000 -0.00000 -0.00000 2.04748 R16 2.03720 0.00000 0.00003 -0.00003 0.00000 2.03721 R17 2.05924 -0.00000 0.00000 -0.00001 -0.00000 2.05924 R18 2.07013 0.00000 0.00002 -0.00000 0.00001 2.07015 R19 2.07165 -0.00000 -0.00003 0.00002 -0.00000 2.07164 R20 2.06148 0.00000 0.00001 0.00002 0.00003 2.06151 R21 2.06170 -0.00000 -0.00001 -0.00001 -0.00002 2.06168 R22 2.06217 0.00000 -0.00001 0.00001 0.00001 2.06217 A1 2.16941 -0.00000 -0.00016 0.00015 -0.00001 2.16940 A2 1.99878 0.00000 0.00009 -0.00008 0.00001 1.99879 A3 2.11499 -0.00000 0.00007 -0.00008 -0.00000 2.11499 A4 2.26089 0.00001 -0.00043 0.00044 0.00001 2.26090 A5 2.01047 0.00001 0.00022 -0.00020 0.00003 2.01050 A6 2.01062 -0.00001 0.00020 -0.00029 -0.00009 2.01054 A7 2.05096 0.00001 0.00012 -0.00009 0.00003 2.05099 A8 2.13423 0.00000 -0.00017 0.00018 0.00001 2.13424 A9 2.09798 -0.00001 0.00005 -0.00009 -0.00004 2.09794 A10 2.06574 0.00001 -0.00003 0.00004 0.00002 2.06575 A11 2.12064 -0.00000 -0.00004 0.00007 0.00002 2.12066 A12 2.09681 -0.00001 0.00007 -0.00011 -0.00004 2.09677 A13 2.12424 -0.00000 -0.00002 0.00002 0.00000 2.12425 A14 2.07075 -0.00000 0.00000 -0.00001 -0.00001 2.07075 A15 2.08818 0.00000 0.00001 -0.00001 0.00001 2.08819 A16 2.08061 -0.00000 0.00004 -0.00004 -0.00001 2.08060 A17 2.09688 0.00000 0.00000 0.00001 0.00001 2.09689 A18 2.10570 -0.00000 -0.00004 0.00003 -0.00001 2.10569 A19 2.10520 -0.00000 -0.00006 0.00006 -0.00000 2.10520 A20 2.09925 -0.00000 -0.00000 -0.00001 -0.00001 2.09924 A21 2.07873 0.00000 0.00006 -0.00005 0.00001 2.07874 A22 2.09259 0.00001 0.00002 0.00001 0.00003 2.09262 A23 2.08028 -0.00000 -0.00000 -0.00000 -0.00001 2.08028 A24 2.11028 -0.00001 -0.00001 -0.00001 -0.00002 2.11026 A25 1.92872 0.00000 0.00002 -0.00001 0.00000 1.92872 A26 1.95627 0.00000 0.00001 0.00002 0.00003 1.95630 A27 1.95897 -0.00000 -0.00003 0.00002 -0.00001 1.95897 A28 1.87104 -0.00000 -0.00004 -0.00001 -0.00005 1.87099 A29 1.86649 0.00000 0.00009 -0.00007 0.00002 1.86652 A30 1.87773 -0.00000 -0.00004 0.00004 -0.00000 1.87773 A31 1.89293 -0.00000 0.00001 -0.00002 -0.00001 1.89292 A32 1.89364 0.00000 0.00001 0.00001 0.00001 1.89365 A33 1.99317 0.00001 0.00000 0.00004 0.00004 1.99321 A34 1.87585 0.00000 -0.00002 0.00001 -0.00001 1.87583 A35 1.90313 -0.00000 -0.00005 -0.00003 -0.00008 1.90304 A36 1.90173 -0.00000 0.00005 -0.00000 0.00005 1.90178 D1 0.02866 -0.00009 0.00005 0.00097 0.00102 0.02969 D2 3.11455 0.00010 -0.00002 -0.00003 -0.00005 3.11450 D3 -3.11634 -0.00009 0.00018 0.00080 0.00098 -3.11536 D4 -0.03045 0.00010 0.00011 -0.00020 -0.00009 -0.03054 D5 2.13842 0.00000 -0.00187 -0.00025 -0.00212 2.13630 D6 -2.11220 0.00000 -0.00189 -0.00025 -0.00213 -2.11434 D7 0.01247 0.00000 -0.00181 -0.00022 -0.00204 0.01044 D8 -1.00647 -0.00000 -0.00175 -0.00041 -0.00216 -1.00863 D9 1.02610 -0.00000 -0.00176 -0.00041 -0.00217 1.02392 D10 -3.13242 -0.00000 -0.00169 -0.00038 -0.00207 -3.13449 D11 2.98451 0.00036 0.00000 0.00000 0.00000 2.98451 D12 -0.16297 0.00024 0.00018 -0.00018 -0.00000 -0.16297 D13 -0.10137 0.00016 0.00008 0.00099 0.00107 -0.10030 D14 3.03433 0.00004 0.00025 0.00081 0.00107 3.03540 D15 3.13286 -0.00007 0.00021 -0.00029 -0.00008 3.13278 D16 -0.00841 -0.00007 0.00025 -0.00024 0.00001 -0.00839 D17 -0.00297 0.00005 0.00004 -0.00012 -0.00008 -0.00305 D18 3.13895 0.00005 0.00008 -0.00007 0.00001 3.13896 D19 -3.13533 0.00007 -0.00016 0.00017 0.00001 -3.13531 D20 0.01445 0.00008 -0.00039 0.00043 0.00004 0.01449 D21 0.00022 -0.00006 0.00002 -0.00001 0.00001 0.00023 D22 -3.13318 -0.00005 -0.00021 0.00025 0.00004 -3.13314 D23 0.00371 -0.00002 -0.00004 0.00012 0.00008 0.00380 D24 -3.14101 -0.00001 0.00002 0.00000 0.00003 -3.14098 D25 -3.13820 -0.00002 -0.00008 0.00007 -0.00000 -3.13820 D26 0.00026 -0.00001 -0.00002 -0.00004 -0.00006 0.00020 D27 -3.12794 0.00000 -0.00069 0.00064 -0.00005 -3.12799 D28 -1.04213 0.00000 -0.00072 0.00063 -0.00009 -1.04222 D29 1.07341 0.00000 -0.00079 0.00072 -0.00008 1.07334 D30 0.01399 -0.00000 -0.00064 0.00069 0.00004 0.01403 D31 2.09979 -0.00000 -0.00068 0.00068 0.00000 2.09979 D32 -2.06785 -0.00000 -0.00075 0.00077 0.00002 -2.06784 D33 -0.00165 -0.00001 -0.00003 0.00000 -0.00002 -0.00167 D34 3.13901 0.00000 0.00002 -0.00004 -0.00002 3.13899 D35 -3.14008 -0.00002 -0.00009 0.00012 0.00003 -3.14005 D36 0.00057 -0.00000 -0.00004 0.00008 0.00004 0.00061 D37 -0.00122 0.00001 0.00009 -0.00013 -0.00005 -0.00127 D38 3.14077 0.00002 0.00004 -0.00006 -0.00003 3.14074 D39 3.14131 -0.00001 0.00004 -0.00009 -0.00005 3.14126 D40 0.00012 0.00000 -0.00001 -0.00002 -0.00003 0.00009 D41 0.00191 0.00002 -0.00009 0.00014 0.00005 0.00197 D42 3.13518 0.00002 0.00015 -0.00013 0.00002 3.13520 D43 -3.14007 0.00002 -0.00004 0.00007 0.00003 -3.14004 D44 -0.00681 0.00001 0.00020 -0.00020 -0.00000 -0.00681 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003549 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-1.636517D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907474 -0.480718 0.805786 2 7 0 0.364275 0.036801 0.901994 3 6 0 1.309347 -0.087233 1.944975 4 6 0 2.614880 0.386158 1.700698 5 6 0 3.557397 0.282421 2.719982 6 6 0 3.241131 -0.274902 3.953802 7 6 0 1.951945 -0.738591 4.177236 8 6 0 0.984974 -0.647768 3.183452 9 1 0 -0.016037 -1.011703 3.349893 10 1 0 1.686810 -1.176762 5.132032 11 1 0 3.995124 -0.345188 4.728200 12 1 0 4.562833 0.645606 2.537306 13 6 0 2.997966 0.993402 0.373665 14 1 0 4.048033 1.284619 0.376001 15 1 0 2.858194 0.291894 -0.456043 16 1 0 2.416921 1.894879 0.146671 17 8 0 -1.446916 -1.140221 1.674559 18 6 0 -1.621273 -0.161511 -0.496796 19 1 0 -1.904127 -1.100485 -0.974706 20 1 0 -2.540699 0.377895 -0.264496 21 1 0 -1.030147 0.430543 -1.197425 22 1 0 0.683932 0.540862 0.092069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376383 0.000000 3 C 2.523268 1.412924 0.000000 4 C 3.736218 2.413546 1.410031 0.000000 5 C 4.917479 3.682585 2.406451 1.392134 0.000000 6 C 5.211842 4.205591 2.793277 2.430159 1.390304 7 C 4.428256 3.721443 2.412506 2.799604 2.396566 8 C 3.043446 2.461494 1.397584 2.433959 2.774421 9 H 2.747560 2.690020 2.141280 3.405229 3.852399 10 H 5.092268 4.595112 3.389230 3.883051 3.383238 11 H 6.280062 5.288557 3.876375 3.406716 2.149055 12 H 5.847310 4.546733 3.387194 2.135825 1.084517 13 C 4.196692 2.851411 2.547199 1.508813 2.514689 14 H 5.278085 3.924766 3.441520 2.148483 2.596030 15 H 4.045911 2.851134 2.882282 2.172468 3.252093 16 H 4.138780 2.869899 2.896443 2.174954 3.243861 17 O 1.216844 2.294047 2.962920 4.339206 5.306596 18 C 1.519250 2.436871 3.815272 4.803531 6.112557 19 H 2.132505 3.156116 4.458434 5.457959 6.737313 20 H 2.133106 3.148955 4.463290 5.517431 6.789918 21 H 2.204155 2.550884 3.951709 4.656964 6.034366 22 H 2.021285 1.006100 2.053998 2.517971 3.902501 6 7 8 9 10 6 C 0.000000 7 C 1.388140 0.000000 8 C 2.413030 1.389564 0.000000 9 H 3.393631 2.152218 1.078043 0.000000 10 H 2.148835 1.083479 2.137609 2.470415 0.000000 11 H 1.083115 2.152420 3.396882 4.293413 2.486546 12 H 2.144922 3.379661 3.858937 4.936905 4.280787 13 C 3.805930 4.308261 3.826287 4.686426 5.391734 14 H 3.985455 4.789191 4.582382 5.534780 5.852657 15 H 4.462581 4.832231 4.199742 4.944260 5.895394 16 H 4.458870 4.837026 4.211598 4.962674 5.901005 17 O 5.284081 4.239923 2.904024 2.206960 4.666443 18 C 6.592697 5.911639 4.535768 4.254013 6.607409 19 H 7.172549 6.445367 5.083516 4.719631 7.084694 20 H 7.186775 6.415557 5.036933 4.622629 7.029317 21 H 6.728790 6.256735 4.941209 4.877150 7.072999 22 H 4.702948 4.464688 3.325675 3.676116 5.418230 11 12 13 14 15 11 H 0.000000 12 H 2.470624 0.000000 13 C 4.663488 2.692790 0.000000 14 H 4.647656 2.311838 1.089704 0.000000 15 H 5.345546 3.462809 1.095475 1.758840 0.000000 16 H 5.338449 3.446848 1.096266 1.756570 1.768487 17 O 6.290676 6.328554 5.099181 6.144963 5.012423 18 C 7.673216 6.935444 4.840340 5.915580 4.502538 19 H 8.239829 7.563375 5.498453 6.552964 4.988730 20 H 8.256321 7.640807 5.609180 6.681599 5.402974 21 H 7.808210 6.728737 4.360141 5.384518 3.960816 22 H 5.765656 4.586505 2.374624 3.457017 2.256064 16 17 18 19 20 16 H 0.000000 17 O 5.145436 0.000000 18 C 4.577094 2.388108 0.000000 19 H 5.375978 2.688722 1.090906 0.000000 20 H 5.200797 2.694619 1.090993 1.759326 0.000000 21 H 3.979089 3.299893 1.091255 1.776933 1.776203 22 H 2.199908 3.141788 2.480738 3.245008 3.248375 21 22 21 H 0.000000 22 H 2.147797 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0680838 0.7652058 0.5632860 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.0222093717 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.09D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.47D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000291 0.000510 0.000260 Rot= 1.000000 0.000026 -0.000025 0.000079 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.729195085 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137471 0.000323772 0.000176442 2 7 0.000192362 -0.000385785 -0.000226092 3 6 0.000034184 -0.000243743 -0.000064778 4 6 -0.000087952 0.000304333 0.000118050 5 6 0.000000656 -0.000001097 0.000000540 6 6 0.000000580 0.000001771 -0.000001629 7 6 -0.000000987 -0.000001845 0.000001462 8 6 0.000003580 0.000001208 -0.000001221 9 1 -0.000000662 0.000000211 0.000001027 10 1 0.000000473 0.000000070 -0.000000335 11 1 -0.000000080 0.000000396 0.000000607 12 1 -0.000000127 -0.000000154 -0.000000859 13 6 -0.000001529 0.000003661 -0.000001357 14 1 0.000001050 -0.000001303 0.000000080 15 1 -0.000000713 0.000000021 0.000000044 16 1 -0.000000801 -0.000003125 0.000000400 17 8 -0.000000240 0.000002350 -0.000002100 18 6 -0.000005796 0.000001712 -0.000000788 19 1 0.000001505 -0.000001344 -0.000000479 20 1 0.000002379 -0.000000081 0.000000651 21 1 0.000000586 -0.000000358 -0.000000319 22 1 -0.000000994 -0.000000671 0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385785 RMS 0.000093014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358356 RMS 0.000052814 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 20 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.53D-08 DEPred=-1.64D-08 R= 9.32D-01 Trust test= 9.32D-01 RLast= 5.59D-03 DXMaxT set to 6.97D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00013 0.00220 0.00482 0.01328 0.01706 Eigenvalues --- 0.01882 0.01962 0.02142 0.02200 0.02249 Eigenvalues --- 0.02305 0.02350 0.02525 0.04387 0.06005 Eigenvalues --- 0.06369 0.06754 0.06869 0.12644 0.13233 Eigenvalues --- 0.14552 0.15384 0.15642 0.15722 0.15777 Eigenvalues --- 0.15858 0.16009 0.16205 0.16519 0.19556 Eigenvalues --- 0.21068 0.21797 0.22314 0.23383 0.23809 Eigenvalues --- 0.24620 0.28633 0.32002 0.32975 0.33552 Eigenvalues --- 0.34183 0.34453 0.34682 0.34743 0.35051 Eigenvalues --- 0.35472 0.35608 0.35637 0.36157 0.37373 Eigenvalues --- 0.40895 0.42142 0.43076 0.46956 0.47255 Eigenvalues --- 0.47580 0.47768 0.55259 0.899851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.64286675D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.05883 -0.05663 -0.00220 Iteration 1 RMS(Cart)= 0.00006426 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60099 -0.00001 0.00000 -0.00002 -0.00002 2.60097 R2 2.29950 -0.00000 -0.00000 -0.00000 -0.00000 2.29950 R3 2.87097 0.00000 -0.00000 0.00001 0.00001 2.87097 R4 2.67004 -0.00000 0.00000 -0.00001 -0.00000 2.67004 R5 1.90125 -0.00000 0.00000 -0.00000 -0.00000 1.90125 R6 2.66457 -0.00000 0.00000 0.00000 0.00000 2.66457 R7 2.64105 -0.00000 -0.00000 -0.00000 -0.00000 2.64105 R8 2.63075 -0.00000 0.00000 -0.00000 -0.00000 2.63075 R9 2.85124 -0.00000 0.00000 -0.00000 -0.00000 2.85124 R10 2.62729 -0.00000 -0.00000 0.00000 0.00000 2.62729 R11 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R12 2.62320 0.00000 0.00000 -0.00000 0.00000 2.62320 R13 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R14 2.62590 0.00000 -0.00000 0.00000 0.00000 2.62590 R15 2.04748 -0.00000 -0.00000 -0.00000 -0.00000 2.04748 R16 2.03721 0.00000 0.00000 0.00000 0.00000 2.03721 R17 2.05924 0.00000 -0.00000 0.00000 0.00000 2.05924 R18 2.07015 -0.00000 0.00000 0.00000 0.00000 2.07015 R19 2.07164 -0.00000 -0.00000 -0.00001 -0.00001 2.07164 R20 2.06151 0.00000 0.00000 0.00000 0.00000 2.06152 R21 2.06168 -0.00000 -0.00000 -0.00001 -0.00001 2.06167 R22 2.06217 0.00000 0.00000 0.00000 0.00000 2.06218 A1 2.16940 0.00000 -0.00000 0.00001 0.00001 2.16941 A2 1.99879 -0.00000 0.00000 -0.00000 -0.00000 1.99879 A3 2.11499 -0.00000 0.00000 -0.00001 -0.00000 2.11498 A4 2.26090 0.00000 -0.00000 -0.00001 -0.00001 2.26089 A5 2.01050 0.00001 0.00000 -0.00000 0.00000 2.01050 A6 2.01054 -0.00000 -0.00000 0.00001 0.00000 2.01054 A7 2.05099 -0.00000 0.00000 -0.00001 -0.00001 2.05098 A8 2.13424 0.00000 -0.00000 0.00002 0.00002 2.13426 A9 2.09794 -0.00000 -0.00000 -0.00000 -0.00001 2.09793 A10 2.06575 0.00000 0.00000 0.00001 0.00001 2.06576 A11 2.12066 -0.00000 0.00000 -0.00002 -0.00001 2.12065 A12 2.09677 0.00000 -0.00000 0.00001 0.00001 2.09678 A13 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A14 2.07075 -0.00000 -0.00000 -0.00000 -0.00000 2.07074 A15 2.08819 0.00000 0.00000 0.00000 0.00001 2.08819 A16 2.08060 -0.00000 0.00000 0.00000 0.00000 2.08060 A17 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A18 2.10569 -0.00000 -0.00000 -0.00000 -0.00000 2.10569 A19 2.10520 -0.00000 -0.00000 -0.00000 -0.00000 2.10520 A20 2.09924 0.00000 -0.00000 0.00000 0.00000 2.09925 A21 2.07874 0.00000 0.00000 -0.00000 0.00000 2.07874 A22 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A23 2.08028 -0.00000 -0.00000 0.00000 0.00000 2.08028 A24 2.11026 -0.00000 -0.00000 -0.00001 -0.00001 2.11025 A25 1.92872 -0.00000 0.00000 0.00000 0.00000 1.92873 A26 1.95630 -0.00000 0.00000 -0.00001 -0.00001 1.95629 A27 1.95897 -0.00000 -0.00000 -0.00001 -0.00001 1.95896 A28 1.87099 0.00000 -0.00000 -0.00000 -0.00000 1.87099 A29 1.86652 0.00000 0.00000 0.00002 0.00002 1.86654 A30 1.87773 -0.00000 -0.00000 -0.00001 -0.00001 1.87772 A31 1.89292 -0.00000 -0.00000 -0.00000 -0.00000 1.89292 A32 1.89365 -0.00000 0.00000 -0.00000 0.00000 1.89365 A33 1.99321 -0.00000 0.00000 -0.00001 -0.00001 1.99320 A34 1.87583 0.00000 -0.00000 0.00002 0.00002 1.87585 A35 1.90304 -0.00000 -0.00001 -0.00001 -0.00001 1.90303 A36 1.90178 0.00000 0.00000 0.00000 0.00000 1.90178 D1 0.02969 -0.00010 0.00006 0.00006 0.00012 0.02980 D2 3.11450 0.00010 -0.00000 0.00003 0.00003 3.11453 D3 -3.11536 -0.00010 0.00006 0.00005 0.00011 -3.11525 D4 -0.03054 0.00010 -0.00000 0.00002 0.00002 -0.03052 D5 2.13630 -0.00000 -0.00014 0.00000 -0.00014 2.13616 D6 -2.11434 0.00000 -0.00014 0.00002 -0.00012 -2.11446 D7 0.01044 0.00000 -0.00014 0.00002 -0.00012 0.01032 D8 -1.00863 -0.00000 -0.00014 -0.00000 -0.00015 -1.00878 D9 1.02392 0.00000 -0.00015 0.00002 -0.00013 1.02379 D10 -3.13449 0.00000 -0.00014 0.00001 -0.00013 -3.13462 D11 2.98451 0.00036 0.00000 0.00000 0.00000 2.98451 D12 -0.16297 0.00024 0.00000 -0.00000 -0.00000 -0.16297 D13 -0.10030 0.00016 0.00006 0.00003 0.00009 -0.10021 D14 3.03540 0.00004 0.00007 0.00002 0.00009 3.03549 D15 3.13278 -0.00006 -0.00000 0.00001 0.00001 3.13279 D16 -0.00839 -0.00007 0.00000 -0.00001 -0.00001 -0.00840 D17 -0.00305 0.00006 -0.00000 0.00001 0.00001 -0.00304 D18 3.13896 0.00005 0.00000 -0.00001 -0.00000 3.13895 D19 -3.13531 0.00007 -0.00000 0.00000 -0.00000 -3.13531 D20 0.01449 0.00007 -0.00000 -0.00001 -0.00002 0.01448 D21 0.00023 -0.00006 0.00000 -0.00000 -0.00000 0.00023 D22 -3.13314 -0.00005 0.00000 -0.00002 -0.00002 -3.13316 D23 0.00380 -0.00002 0.00000 -0.00002 -0.00002 0.00378 D24 -3.14098 -0.00001 0.00000 -0.00001 -0.00001 -3.14099 D25 -3.13820 -0.00002 -0.00000 -0.00000 -0.00001 -3.13821 D26 0.00020 -0.00001 -0.00000 0.00001 0.00000 0.00021 D27 -3.12799 0.00000 -0.00001 -0.00000 -0.00001 -3.12800 D28 -1.04222 0.00000 -0.00001 -0.00001 -0.00002 -1.04224 D29 1.07334 0.00000 -0.00001 -0.00003 -0.00004 1.07330 D30 0.01403 -0.00000 -0.00000 -0.00002 -0.00003 0.01400 D31 2.09979 -0.00000 -0.00001 -0.00003 -0.00003 2.09976 D32 -2.06784 -0.00000 -0.00001 -0.00005 -0.00005 -2.06789 D33 -0.00167 -0.00001 -0.00000 0.00002 0.00002 -0.00165 D34 3.13899 0.00000 -0.00000 0.00002 0.00002 3.13901 D35 -3.14005 -0.00002 0.00000 0.00001 0.00001 -3.14003 D36 0.00061 -0.00000 0.00000 0.00001 0.00001 0.00062 D37 -0.00127 0.00001 -0.00000 -0.00002 -0.00002 -0.00129 D38 3.14074 0.00002 -0.00000 -0.00001 -0.00001 3.14074 D39 3.14126 -0.00000 -0.00000 -0.00001 -0.00001 3.14125 D40 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D41 0.00197 0.00002 0.00000 0.00001 0.00001 0.00197 D42 3.13520 0.00002 0.00000 0.00002 0.00002 3.13522 D43 -3.14004 0.00002 0.00000 -0.00000 -0.00000 -3.14005 D44 -0.00681 0.00001 0.00000 0.00001 0.00001 -0.00680 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-6.937420D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3764 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2168 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5193 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4129 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0061 -DE/DX = 0.0 ! ! R6 R(3,4) 1.41 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3976 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3921 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5088 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3903 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3881 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0831 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3896 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0835 -DE/DX = 0.0 ! ! R16 R(8,9) 1.078 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0897 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0955 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0963 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0909 -DE/DX = 0.0 ! ! R21 R(18,20) 1.091 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,17) 124.2975 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.5224 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.1798 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.5402 -DE/DX = 0.0 ! ! A5 A(1,2,22) 115.1933 -DE/DX = 0.0 ! ! A6 A(3,2,22) 115.1953 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5131 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.2829 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.2031 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.3589 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.505 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.1361 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.7104 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.645 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6444 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.2098 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.1428 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.6473 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.6191 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.2778 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.1031 -DE/DX = 0.0 ! ! A22 A(3,8,7) 119.8983 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.1911 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.9089 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.5078 -DE/DX = 0.0 ! ! A26 A(4,13,15) 112.0876 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.2406 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.2 -DE/DX = 0.0 ! ! A29 A(14,13,16) 106.9435 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.5857 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.4563 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.498 -DE/DX = 0.0 ! ! A33 A(1,18,21) 114.2024 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4774 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.0363 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.9639 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 1.7009 -DE/DX = -0.0001 ! ! D2 D(17,1,2,22) 178.4479 -DE/DX = 0.0001 ! ! D3 D(18,1,2,3) -178.4969 -DE/DX = -0.0001 ! ! D4 D(18,1,2,22) -1.7499 -DE/DX = 0.0001 ! ! D5 D(2,1,18,19) 122.4009 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -121.1425 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 0.598 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -57.7902 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 58.6665 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -179.5931 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 171.0 -DE/DX = 0.0004 ! ! D12 D(1,2,3,8) -9.3375 -DE/DX = 0.0002 ! ! D13 D(22,2,3,4) -5.747 -DE/DX = 0.0002 ! ! D14 D(22,2,3,8) 173.9156 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 179.4953 -DE/DX = -0.0001 ! ! D16 D(2,3,4,13) -0.481 -DE/DX = -0.0001 ! ! D17 D(8,3,4,5) -0.1745 -DE/DX = 0.0001 ! ! D18 D(8,3,4,13) 179.8491 -DE/DX = 0.0001 ! ! D19 D(2,3,8,7) -179.6403 -DE/DX = 0.0001 ! ! D20 D(2,3,8,9) 0.8305 -DE/DX = 0.0001 ! ! D21 D(4,3,8,7) 0.0134 -DE/DX = -0.0001 ! ! D22 D(4,3,8,9) -179.5158 -DE/DX = -0.0001 ! ! D23 D(3,4,5,6) 0.2175 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9651 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -179.8058 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) 0.0116 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) -179.2204 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -59.7147 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 61.4977 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 0.8037 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 120.3094 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -118.4782 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.0959 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) 179.8506 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -179.9115 -DE/DX = 0.0 ! ! D36 D(12,5,6,11) 0.035 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.0728 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) 179.9513 -DE/DX = 0.0 ! ! D39 D(11,6,7,8) 179.981 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.0051 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.1126 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 179.6336 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -179.9112 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) -0.3902 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02645883 RMS(Int)= 0.01152353 Iteration 2 RMS(Cart)= 0.00061828 RMS(Int)= 0.01151760 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.01151760 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01151760 Iteration 1 RMS(Cart)= 0.01449370 RMS(Int)= 0.00631684 Iteration 2 RMS(Cart)= 0.00794960 RMS(Int)= 0.00705545 Iteration 3 RMS(Cart)= 0.00435957 RMS(Int)= 0.00797414 Iteration 4 RMS(Cart)= 0.00239065 RMS(Int)= 0.00858381 Iteration 5 RMS(Cart)= 0.00131088 RMS(Int)= 0.00894292 Iteration 6 RMS(Cart)= 0.00071877 RMS(Int)= 0.00914632 Iteration 7 RMS(Cart)= 0.00039410 RMS(Int)= 0.00925964 Iteration 8 RMS(Cart)= 0.00021608 RMS(Int)= 0.00932230 Iteration 9 RMS(Cart)= 0.00011847 RMS(Int)= 0.00935681 Iteration 10 RMS(Cart)= 0.00006496 RMS(Int)= 0.00937577 Iteration 11 RMS(Cart)= 0.00003561 RMS(Int)= 0.00938618 Iteration 12 RMS(Cart)= 0.00001953 RMS(Int)= 0.00939190 Iteration 13 RMS(Cart)= 0.00001071 RMS(Int)= 0.00939503 Iteration 14 RMS(Cart)= 0.00000587 RMS(Int)= 0.00939675 Iteration 15 RMS(Cart)= 0.00000322 RMS(Int)= 0.00939769 Iteration 16 RMS(Cart)= 0.00000176 RMS(Int)= 0.00939821 Iteration 17 RMS(Cart)= 0.00000097 RMS(Int)= 0.00939849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917408 -0.462623 0.815257 2 7 0 0.391565 -0.039266 0.868409 3 6 0 1.332616 -0.154978 1.915975 4 6 0 2.620938 0.375021 1.695990 5 6 0 3.549209 0.310951 2.731553 6 6 0 3.232860 -0.251785 3.962681 7 6 0 1.956043 -0.755704 4.168619 8 6 0 1.003350 -0.704639 3.158247 9 1 0 0.010193 -1.094135 3.313759 10 1 0 1.688389 -1.191705 5.123706 11 1 0 3.975240 -0.289413 4.750536 12 1 0 4.542748 0.712724 2.564817 13 6 0 3.001706 0.998104 0.375639 14 1 0 4.038204 1.334115 0.396803 15 1 0 2.907231 0.291130 -0.455933 16 1 0 2.386682 1.873869 0.137433 17 8 0 -1.486489 -1.047663 1.718168 18 6 0 -1.632680 -0.137964 -0.485172 19 1 0 -1.994906 -1.069986 -0.922109 20 1 0 -2.504406 0.477466 -0.256464 21 1 0 -1.013612 0.382172 -1.218433 22 1 0 0.719616 0.444309 0.049372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376759 0.000000 3 C 2.523654 1.412926 0.000000 4 C 3.741287 2.413841 1.410343 0.000000 5 C 4.921511 3.683025 2.407394 1.392187 0.000000 6 C 5.213007 4.206262 2.794513 2.430066 1.390117 7 C 4.425794 3.721863 2.413284 2.799022 2.396057 8 C 3.039322 2.461779 1.397778 2.433198 2.773966 9 H 2.738934 2.690340 2.141172 3.404642 3.851995 10 H 5.087678 4.595369 3.389825 3.882463 3.382753 11 H 6.281275 5.289254 3.877663 3.406737 2.149007 12 H 5.852837 4.547044 3.388045 2.135944 1.084593 13 C 4.205525 2.851630 2.547174 1.508821 2.514412 14 H 5.287860 3.925120 3.441728 2.148578 2.595581 15 H 4.100235 2.862100 2.881731 2.172503 3.251553 16 H 4.103127 2.859179 2.896634 2.174976 3.244017 17 O 1.217116 2.294785 2.963674 4.346893 5.313289 18 C 1.519255 2.437107 3.815596 4.807690 6.115621 19 H 2.132683 3.156515 4.468150 5.499864 6.781847 20 H 2.133288 3.149444 4.454459 5.485592 6.752942 21 H 2.204275 2.550890 3.951940 4.658741 6.035462 22 H 2.022116 1.006123 2.054049 2.516183 3.901087 6 7 8 9 10 6 C 0.000000 7 C 1.388022 0.000000 8 C 2.413069 1.389635 0.000000 9 H 3.393558 2.152128 1.078078 0.000000 10 H 2.148678 1.083479 2.137649 2.470177 0.000000 11 H 1.083171 2.152490 3.397047 4.293426 2.486579 12 H 2.144786 3.379275 3.858551 4.936568 4.280435 13 C 3.805591 4.307662 3.825659 4.686060 5.391122 14 H 3.984864 4.788459 4.581749 5.534429 5.851923 15 H 4.463736 4.836021 4.204594 4.952006 5.900571 16 H 4.457235 4.832243 4.205666 4.954372 5.894767 17 O 5.286162 4.235679 2.896686 2.188178 4.658142 18 C 6.593165 5.909172 4.532579 4.247960 6.602982 19 H 7.201400 6.451689 5.076645 4.686532 7.080491 20 H 7.158855 6.402942 5.036067 4.641080 7.022242 21 H 6.728920 6.255713 4.940103 4.875286 7.071111 22 H 4.702651 4.465085 3.326512 3.677813 5.418849 11 12 13 14 15 11 H 0.000000 12 H 2.470568 0.000000 13 C 4.663173 2.692350 0.000000 14 H 4.647020 2.311055 1.089807 0.000000 15 H 5.346493 3.460865 1.095559 1.758999 0.000000 16 H 5.337043 3.448053 1.096340 1.756739 1.768648 17 O 6.292907 6.337781 5.111892 6.159635 5.081718 18 C 7.673613 6.939885 4.848626 5.924848 4.560237 19 H 8.272294 7.620868 5.561230 6.627039 5.108905 20 H 8.224595 7.594560 5.566676 6.630712 5.418516 21 H 7.808217 6.730184 4.363854 5.388509 3.995335 22 H 5.765273 4.584304 2.370881 3.453330 2.250435 16 17 18 19 20 16 H 0.000000 17 O 5.102502 0.000000 18 C 4.537662 2.388227 0.000000 19 H 5.383979 2.688875 1.091232 0.000000 20 H 5.101749 2.694688 1.091315 1.759909 0.000000 21 H 3.952915 3.300252 1.091539 1.777500 1.776775 22 H 2.197842 3.142890 2.481547 3.256608 3.238665 21 22 21 H 0.000000 22 H 2.148318 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0681104 0.7651185 0.5625453 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.9774991667 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.08D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.86D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.005164 0.002946 0.002908 Rot= 0.999994 0.001230 -0.000925 0.003091 Ang= 0.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.729103753 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123471 0.000414340 0.000196952 2 7 0.000127693 -0.001331307 -0.000217773 3 6 -0.001466071 0.004944381 0.002100492 4 6 0.000376103 -0.001113452 -0.000640460 5 6 0.000103459 -0.000381173 -0.000353887 6 6 -0.000050502 0.000238343 0.000269596 7 6 0.000086942 -0.000101938 -0.000154816 8 6 0.000463407 -0.002059812 -0.000412482 9 1 0.000053888 0.000205947 0.000049795 10 1 -0.000029004 -0.000007218 -0.000012512 11 1 -0.000015688 -0.000011897 -0.000028672 12 1 -0.000066201 0.000008747 -0.000017501 13 6 0.000021283 0.000029665 -0.000038201 14 1 -0.000057170 -0.000074483 -0.000043992 15 1 0.000046468 0.000059795 -0.000060525 16 1 0.000018849 -0.000050147 0.000068651 17 8 0.000116462 -0.000171120 -0.000515695 18 6 -0.000077768 -0.000037126 -0.000111665 19 1 0.000075882 0.000218425 0.000023234 20 1 0.000152555 -0.000131674 -0.000010050 21 1 -0.000098420 -0.000158522 0.000084665 22 1 0.000094360 -0.000489774 -0.000175153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004944381 RMS 0.000786001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000948324 RMS 0.000306545 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 21 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00013 0.00219 0.00489 0.01328 0.01707 Eigenvalues --- 0.01883 0.01962 0.02141 0.02200 0.02249 Eigenvalues --- 0.02305 0.02351 0.02525 0.04387 0.06005 Eigenvalues --- 0.06369 0.06755 0.06869 0.12645 0.13259 Eigenvalues --- 0.14572 0.15388 0.15643 0.15722 0.15776 Eigenvalues --- 0.15858 0.16009 0.16206 0.16518 0.19554 Eigenvalues --- 0.21058 0.21797 0.22309 0.23379 0.23807 Eigenvalues --- 0.24622 0.28629 0.32004 0.32974 0.33549 Eigenvalues --- 0.34183 0.34453 0.34681 0.34742 0.35051 Eigenvalues --- 0.35472 0.35608 0.35637 0.36156 0.37371 Eigenvalues --- 0.40889 0.42141 0.43057 0.46955 0.47255 Eigenvalues --- 0.47581 0.47768 0.55253 0.899851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.00391294D-04 EMin= 1.30292829D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02864448 RMS(Int)= 0.00046994 Iteration 2 RMS(Cart)= 0.00061721 RMS(Int)= 0.00009053 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00009053 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60170 -0.00031 0.00000 -0.00088 -0.00088 2.60081 R2 2.30002 -0.00035 0.00000 -0.00032 -0.00032 2.29969 R3 2.87098 -0.00004 0.00000 0.00031 0.00031 2.87128 R4 2.67004 0.00006 0.00000 -0.00077 -0.00077 2.66928 R5 1.90130 -0.00006 0.00000 -0.00022 -0.00022 1.90108 R6 2.66516 -0.00007 0.00000 0.00039 0.00044 2.66560 R7 2.64142 0.00016 0.00000 -0.00000 0.00005 2.64147 R8 2.63085 -0.00016 0.00000 -0.00053 -0.00053 2.63032 R9 2.85126 0.00006 0.00000 0.00015 0.00015 2.85141 R10 2.62694 0.00015 0.00000 0.00056 0.00050 2.62744 R11 2.04958 -0.00005 0.00000 -0.00013 -0.00013 2.04946 R12 2.62298 0.00006 0.00000 -0.00012 -0.00018 2.62281 R13 2.04690 -0.00003 0.00000 -0.00013 -0.00013 2.04677 R14 2.62603 -0.00003 0.00000 0.00018 0.00018 2.62621 R15 2.04748 -0.00000 0.00000 0.00002 0.00002 2.04750 R16 2.03727 -0.00012 0.00000 -0.00029 -0.00029 2.03698 R17 2.05944 -0.00008 0.00000 -0.00024 -0.00024 2.05920 R18 2.07031 0.00000 0.00000 0.00058 0.00058 2.07089 R19 2.07178 -0.00007 0.00000 -0.00076 -0.00076 2.07102 R20 2.06213 -0.00022 0.00000 -0.00060 -0.00060 2.06153 R21 2.06229 -0.00020 0.00000 -0.00069 -0.00069 2.06159 R22 2.06271 -0.00019 0.00000 -0.00049 -0.00049 2.06222 A1 2.16967 0.00030 0.00000 0.00135 0.00135 2.17102 A2 1.99869 -0.00015 0.00000 -0.00061 -0.00061 1.99808 A3 2.11482 -0.00015 0.00000 -0.00073 -0.00073 2.11408 A4 2.26098 0.00085 0.00000 0.00470 0.00460 2.26558 A5 2.01127 -0.00047 0.00000 -0.00262 -0.00272 2.00855 A6 2.01059 -0.00038 0.00000 -0.00143 -0.00153 2.00905 A7 2.05103 -0.00072 0.00000 -0.00121 -0.00177 2.04926 A8 2.13441 0.00062 0.00000 0.00279 0.00222 2.13663 A9 2.09623 0.00017 0.00000 0.00140 0.00106 2.09729 A10 2.06663 -0.00005 0.00000 -0.00064 -0.00054 2.06609 A11 2.12024 0.00003 0.00000 0.00087 0.00082 2.12106 A12 2.09632 0.00002 0.00000 -0.00023 -0.00028 2.09604 A13 2.12429 0.00002 0.00000 0.00024 0.00023 2.12452 A14 2.07076 -0.00004 0.00000 -0.00022 -0.00022 2.07054 A15 2.08814 0.00003 0.00000 -0.00002 -0.00002 2.08812 A16 2.08025 -0.00001 0.00000 -0.00007 -0.00013 2.08012 A17 2.09701 0.00000 0.00000 -0.00005 -0.00002 2.09698 A18 2.10591 0.00001 0.00000 0.00015 0.00017 2.10608 A19 2.10532 0.00005 0.00000 0.00059 0.00058 2.10590 A20 2.09916 0.00001 0.00000 0.00009 0.00009 2.09925 A21 2.07870 -0.00006 0.00000 -0.00067 -0.00066 2.07804 A22 2.09341 -0.00016 0.00000 -0.00103 -0.00095 2.09246 A23 2.07977 0.00009 0.00000 0.00011 0.00004 2.07981 A24 2.10995 0.00007 0.00000 0.00102 0.00096 2.11091 A25 1.92874 0.00002 0.00000 -0.00020 -0.00020 1.92854 A26 1.95625 0.00015 0.00000 0.00155 0.00155 1.95780 A27 1.95891 -0.00010 0.00000 -0.00103 -0.00103 1.95787 A28 1.87101 -0.00009 0.00000 -0.00250 -0.00250 1.86850 A29 1.86656 0.00003 0.00000 0.00168 0.00168 1.86824 A30 1.87778 -0.00001 0.00000 0.00045 0.00045 1.87823 A31 1.89283 0.00008 0.00000 0.00042 0.00042 1.89325 A32 1.89357 -0.00004 0.00000 -0.00034 -0.00034 1.89323 A33 1.99306 0.00002 0.00000 0.00012 0.00012 1.99318 A34 1.87593 -0.00001 0.00000 0.00026 0.00026 1.87619 A35 1.90316 -0.00008 0.00000 -0.00062 -0.00062 1.90254 A36 1.90190 0.00004 0.00000 0.00017 0.00017 1.90208 D1 -0.01366 -0.00004 0.00000 0.01177 0.01176 -0.00190 D2 -3.12519 -0.00039 0.00000 -0.01643 -0.01642 3.14158 D3 3.12447 0.00015 0.00000 0.01468 0.01467 3.13914 D4 0.01294 -0.00019 0.00000 -0.01352 -0.01351 -0.00057 D5 2.13616 -0.00010 0.00000 -0.00134 -0.00134 2.13482 D6 -2.11446 -0.00010 0.00000 -0.00099 -0.00099 -2.11544 D7 0.01032 -0.00007 0.00000 -0.00093 -0.00093 0.00938 D8 -1.00878 0.00009 0.00000 0.00148 0.00148 -1.00730 D9 1.02380 0.00009 0.00000 0.00183 0.00183 1.02562 D10 -3.13462 0.00012 0.00000 0.00188 0.00188 -3.13274 D11 3.14159 -0.00087 0.00000 0.00000 0.00000 3.14159 D12 -0.05922 0.00053 0.00000 0.05797 0.05796 -0.00127 D13 -0.03006 -0.00053 0.00000 0.02817 0.02818 -0.00189 D14 3.05231 0.00087 0.00000 0.08613 0.08613 3.13844 D15 3.10490 0.00087 0.00000 0.03600 0.03594 3.14084 D16 -0.03834 0.00085 0.00000 0.03731 0.03726 -0.00108 D17 0.02118 -0.00051 0.00000 -0.02069 -0.02069 0.00049 D18 -3.12207 -0.00053 0.00000 -0.01938 -0.01937 -3.14144 D19 -3.10568 -0.00081 0.00000 -0.03520 -0.03527 -3.14095 D20 0.04724 -0.00095 0.00000 -0.04588 -0.04593 0.00131 D21 -0.02480 0.00060 0.00000 0.02414 0.02415 -0.00065 D22 3.12812 0.00046 0.00000 0.01346 0.01348 -3.14159 D23 -0.00529 0.00010 0.00000 0.00504 0.00502 -0.00027 D24 3.13610 0.00012 0.00000 0.00523 0.00523 3.14133 D25 3.13793 0.00012 0.00000 0.00374 0.00372 -3.14153 D26 -0.00386 0.00014 0.00000 0.00394 0.00393 0.00007 D27 -3.12696 0.00002 0.00000 -0.01072 -0.01072 -3.13768 D28 -1.04120 0.00002 0.00000 -0.01299 -0.01299 -1.05419 D29 1.07434 0.00004 0.00000 -0.01203 -0.01203 1.06231 D30 0.01296 0.00001 0.00000 -0.00938 -0.00938 0.00358 D31 2.09871 0.00000 0.00000 -0.01166 -0.01165 2.08706 D32 -2.06893 0.00002 0.00000 -0.01069 -0.01069 -2.07962 D33 -0.00708 0.00025 0.00000 0.00729 0.00729 0.00021 D34 3.14038 0.00002 0.00000 0.00127 0.00128 -3.14153 D35 3.13472 0.00022 0.00000 0.00709 0.00708 -3.14139 D36 -0.00101 -0.00000 0.00000 0.00107 0.00107 0.00006 D37 0.00363 -0.00017 0.00000 -0.00402 -0.00400 -0.00037 D38 -3.13394 -0.00023 0.00000 -0.00770 -0.00769 3.14155 D39 3.13933 0.00005 0.00000 0.00203 0.00204 3.14137 D40 0.00175 -0.00001 0.00000 -0.00164 -0.00165 0.00010 D41 0.01225 -0.00025 0.00000 -0.01165 -0.01166 0.00060 D42 -3.14086 -0.00011 0.00000 -0.00079 -0.00081 3.14152 D43 -3.13331 -0.00019 0.00000 -0.00802 -0.00801 -3.14132 D44 -0.00324 -0.00005 0.00000 0.00285 0.00284 -0.00040 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.122292 0.001800 NO RMS Displacement 0.028681 0.001200 NO Predicted change in Energy=-1.534702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927939 -0.437346 0.824753 2 7 0 0.384722 -0.027210 0.878513 3 6 0 1.319976 -0.124086 1.932614 4 6 0 2.613685 0.388689 1.702174 5 6 0 3.551045 0.304482 2.727683 6 6 0 3.240773 -0.266744 3.956747 7 6 0 1.963243 -0.766600 4.167484 8 6 0 1.001852 -0.699319 3.166211 9 1 0 0.008307 -1.086127 3.324838 10 1 0 1.702242 -1.215488 5.118443 11 1 0 3.990116 -0.318902 4.737050 12 1 0 4.547086 0.697221 2.554900 13 6 0 2.990239 1.016142 0.382595 14 1 0 4.028605 1.346157 0.399516 15 1 0 2.889634 0.314126 -0.452856 16 1 0 2.377524 1.895240 0.152704 17 8 0 -1.515638 -0.982949 1.740114 18 6 0 -1.622175 -0.155074 -0.496982 19 1 0 -1.988686 -1.098776 -0.903418 20 1 0 -2.489568 0.477715 -0.303647 21 1 0 -0.987825 0.329808 -1.240879 22 1 0 0.729873 0.409040 0.040296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376292 0.000000 3 C 2.525591 1.412521 0.000000 4 C 3.741029 2.412399 1.410576 0.000000 5 C 4.922676 3.681719 2.406963 1.391906 0.000000 6 C 5.216957 4.205940 2.794088 2.430212 1.390383 7 C 4.431838 3.722333 2.412729 2.799200 2.396113 8 C 3.045513 2.462954 1.397804 2.434167 2.774582 9 H 2.747343 2.692118 2.141094 3.405307 3.852451 10 H 5.095010 4.596181 3.389217 3.882655 3.382915 11 H 6.285488 5.288881 3.877172 3.406717 2.149174 12 H 5.852910 4.545366 3.387629 2.135504 1.084526 13 C 4.202410 2.850130 2.548031 1.508901 2.514041 14 H 5.284793 3.923450 3.442191 2.148409 2.594901 15 H 4.095224 2.857208 2.889000 2.173905 3.248597 16 H 4.101060 2.862494 2.892087 2.174012 3.246256 17 O 1.216946 2.295030 2.969076 4.351338 5.320155 18 C 1.519416 2.436385 3.815776 4.803590 6.113253 19 H 2.132897 3.155407 4.465461 5.493949 6.770719 20 H 2.132911 3.148649 4.458212 5.484016 6.760768 21 H 2.204302 2.550131 3.950066 4.651441 6.029217 22 H 2.019921 1.006007 2.052635 2.512170 3.897690 6 7 8 9 10 6 C 0.000000 7 C 1.387929 0.000000 8 C 2.413469 1.389729 0.000000 9 H 3.394044 2.152656 1.077922 0.000000 10 H 2.148658 1.083488 2.137332 2.470460 0.000000 11 H 1.083102 2.152453 3.397348 4.293924 2.486704 12 H 2.144961 3.379267 3.859107 4.936968 4.280578 13 C 3.805671 4.307932 3.826879 4.687030 5.391417 14 H 3.984472 4.788219 4.582554 5.535008 5.851689 15 H 4.461536 4.834637 4.205762 4.953153 5.898220 16 H 4.459834 4.834819 4.207782 4.956226 5.898407 17 O 5.296212 4.247535 2.907225 2.201001 4.671396 18 C 6.595183 5.914933 4.538800 4.258126 6.611296 19 H 7.187539 6.437556 5.066040 4.676140 7.063949 20 H 7.179275 6.431708 5.061160 4.674493 7.059552 21 H 6.726977 6.257899 4.943719 4.882921 7.075689 22 H 4.701051 4.465088 3.327728 3.680271 5.419610 11 12 13 14 15 11 H 0.000000 12 H 2.470729 0.000000 13 C 4.662980 2.691542 0.000000 14 H 4.646300 2.309896 1.089679 0.000000 15 H 5.342931 3.455504 1.095867 1.757521 0.000000 16 H 5.340329 3.451492 1.095939 1.757406 1.768864 17 O 6.303643 6.343775 5.112940 6.161215 5.089002 18 C 7.675920 6.935429 4.839397 5.915126 4.536355 19 H 8.256461 7.609329 5.560251 6.624434 5.098755 20 H 8.248002 7.598288 5.548794 6.613260 5.383757 21 H 7.806174 6.721471 4.351059 5.374796 3.956756 22 H 5.763556 4.580109 2.365374 3.448023 2.217380 16 17 18 19 20 16 H 0.000000 17 O 5.095150 0.000000 18 C 4.541307 2.387744 0.000000 19 H 5.398455 2.688020 1.090915 0.000000 20 H 5.089815 2.694260 1.090949 1.759526 0.000000 21 H 3.964622 3.299732 1.091280 1.776641 1.776375 22 H 2.221752 3.141549 2.477705 3.248795 3.238490 21 22 21 H 0.000000 22 H 2.144336 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0686647 0.7644092 0.5620540 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.8877133452 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.17D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.011516 0.025223 0.011005 Rot= 0.999997 0.000283 -0.000750 0.002234 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.729253667 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093946 -0.000067476 0.000030521 2 7 -0.000048898 0.000024774 -0.000105686 3 6 0.000138521 0.000129455 0.000144464 4 6 -0.000094137 -0.000092435 -0.000026669 5 6 0.000039791 -0.000001401 0.000058050 6 6 0.000027804 0.000016332 -0.000071565 7 6 -0.000159777 -0.000031854 0.000054940 8 6 0.000060316 0.000014231 -0.000212675 9 1 -0.000109567 -0.000032060 0.000014624 10 1 0.000013028 -0.000000080 0.000009500 11 1 -0.000009496 -0.000010619 0.000006485 12 1 -0.000004674 -0.000000471 0.000003561 13 6 -0.000020668 0.000023192 0.000020461 14 1 0.000007613 -0.000008783 0.000001852 15 1 0.000000974 0.000007801 -0.000015525 16 1 -0.000022323 -0.000030853 -0.000011196 17 8 0.000230182 0.000038128 0.000116193 18 6 0.000072403 -0.000016053 0.000001619 19 1 -0.000005855 0.000022126 0.000012011 20 1 -0.000036666 0.000002235 -0.000001286 21 1 -0.000019365 -0.000003442 -0.000011646 22 1 0.000034741 0.000017253 -0.000018031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230182 RMS 0.000066077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000665476 RMS 0.000115584 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 21 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.50D-04 DEPred=-1.53D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.1730D+00 4.3787D-01 Trust test= 9.77D-01 RLast= 1.46D-01 DXMaxT set to 6.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00219 0.00492 0.01327 0.01702 Eigenvalues --- 0.01866 0.01959 0.02140 0.02200 0.02249 Eigenvalues --- 0.02302 0.02350 0.02530 0.04385 0.06005 Eigenvalues --- 0.06367 0.06754 0.06871 0.12643 0.13254 Eigenvalues --- 0.14565 0.15397 0.15643 0.15719 0.15776 Eigenvalues --- 0.15858 0.16009 0.16206 0.16519 0.19571 Eigenvalues --- 0.21059 0.21816 0.22314 0.23385 0.23809 Eigenvalues --- 0.24641 0.28792 0.32010 0.32974 0.33565 Eigenvalues --- 0.34183 0.34460 0.34685 0.34738 0.35057 Eigenvalues --- 0.35472 0.35608 0.35638 0.36159 0.37373 Eigenvalues --- 0.41074 0.42139 0.43209 0.46952 0.47255 Eigenvalues --- 0.47594 0.47765 0.56129 0.899601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.36018412D-06 EMin= 1.30310790D-04 Quartic linear search produced a step of -0.00446. Iteration 1 RMS(Cart)= 0.00404065 RMS(Int)= 0.00001567 Iteration 2 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60081 -0.00014 0.00000 -0.00013 -0.00012 2.60069 R2 2.29969 -0.00004 0.00000 -0.00001 -0.00000 2.29969 R3 2.87128 -0.00000 -0.00000 -0.00018 -0.00018 2.87110 R4 2.66928 -0.00010 0.00000 0.00024 0.00024 2.66952 R5 1.90108 0.00003 0.00000 0.00006 0.00006 1.90114 R6 2.66560 -0.00016 -0.00000 -0.00047 -0.00047 2.66513 R7 2.64147 -0.00014 -0.00000 -0.00011 -0.00011 2.64135 R8 2.63032 0.00006 0.00000 0.00018 0.00018 2.63050 R9 2.85141 -0.00001 -0.00000 -0.00006 -0.00006 2.85135 R10 2.62744 0.00002 -0.00000 -0.00007 -0.00007 2.62737 R11 2.04946 -0.00000 0.00000 -0.00001 -0.00001 2.04944 R12 2.62281 0.00007 0.00000 0.00021 0.00021 2.62301 R13 2.04677 -0.00000 0.00000 0.00001 0.00001 2.04678 R14 2.62621 -0.00008 -0.00000 -0.00016 -0.00016 2.62605 R15 2.04750 0.00001 -0.00000 -0.00000 -0.00000 2.04749 R16 2.03698 0.00011 0.00000 0.00012 0.00012 2.03710 R17 2.05920 0.00000 0.00000 0.00001 0.00001 2.05921 R18 2.07089 0.00001 -0.00000 0.00007 0.00007 2.07096 R19 2.07102 -0.00001 0.00000 -0.00008 -0.00007 2.07095 R20 2.06153 -0.00002 0.00000 0.00007 0.00007 2.06160 R21 2.06159 0.00003 0.00000 -0.00004 -0.00004 2.06156 R22 2.06222 -0.00000 0.00000 -0.00002 -0.00002 2.06220 A1 2.17102 -0.00040 -0.00001 -0.00077 -0.00078 2.17024 A2 1.99808 0.00021 0.00000 0.00046 0.00047 1.99855 A3 2.11408 0.00019 0.00000 0.00031 0.00031 2.11439 A4 2.26558 -0.00067 -0.00002 -0.00172 -0.00174 2.26384 A5 2.00855 0.00036 0.00001 0.00105 0.00106 2.00961 A6 2.00905 0.00031 0.00001 0.00067 0.00068 2.00973 A7 2.04926 0.00030 0.00001 0.00040 0.00041 2.04967 A8 2.13663 -0.00044 -0.00001 -0.00069 -0.00070 2.13593 A9 2.09729 0.00014 -0.00000 0.00030 0.00030 2.09759 A10 2.06609 -0.00008 0.00000 -0.00013 -0.00013 2.06596 A11 2.12106 -0.00001 -0.00000 -0.00020 -0.00021 2.12085 A12 2.09604 0.00009 0.00000 0.00033 0.00033 2.09637 A13 2.12452 -0.00003 -0.00000 -0.00011 -0.00011 2.12440 A14 2.07054 0.00002 0.00000 0.00005 0.00005 2.07059 A15 2.08812 0.00001 0.00000 0.00006 0.00006 2.08819 A16 2.08012 0.00003 0.00000 0.00018 0.00018 2.08030 A17 2.09698 -0.00000 0.00000 0.00003 0.00003 2.09701 A18 2.10608 -0.00003 -0.00000 -0.00020 -0.00021 2.10588 A19 2.10590 -0.00008 -0.00000 -0.00024 -0.00025 2.10565 A20 2.09925 0.00003 -0.00000 -0.00007 -0.00007 2.09918 A21 2.07804 0.00006 0.00000 0.00031 0.00031 2.07835 A22 2.09246 0.00002 0.00000 0.00001 0.00001 2.09247 A23 2.07981 -0.00001 -0.00000 0.00010 0.00010 2.07991 A24 2.11091 -0.00000 -0.00000 -0.00010 -0.00011 2.11080 A25 1.92854 -0.00000 0.00000 0.00009 0.00009 1.92863 A26 1.95780 0.00002 -0.00001 0.00004 0.00004 1.95784 A27 1.95787 -0.00001 0.00000 -0.00011 -0.00010 1.95777 A28 1.86850 -0.00001 0.00001 -0.00008 -0.00006 1.86844 A29 1.86824 0.00002 -0.00001 0.00031 0.00030 1.86854 A30 1.87823 -0.00002 -0.00000 -0.00026 -0.00026 1.87797 A31 1.89325 -0.00001 -0.00000 -0.00001 -0.00002 1.89323 A32 1.89323 0.00001 0.00000 0.00003 0.00003 1.89326 A33 1.99318 0.00004 -0.00000 0.00018 0.00018 1.99335 A34 1.87619 -0.00002 -0.00000 -0.00025 -0.00025 1.87594 A35 1.90254 -0.00001 0.00000 -0.00030 -0.00029 1.90225 A36 1.90208 -0.00001 -0.00000 0.00032 0.00032 1.90240 D1 -0.00190 0.00001 -0.00005 0.00100 0.00094 -0.00096 D2 3.14158 -0.00000 0.00007 0.00023 0.00031 -3.14130 D3 3.13914 0.00001 -0.00007 0.00194 0.00188 3.14102 D4 -0.00057 -0.00000 0.00006 0.00118 0.00124 0.00067 D5 2.13482 0.00001 0.00001 -0.01138 -0.01137 2.12345 D6 -2.11544 -0.00001 0.00000 -0.01166 -0.01165 -2.12710 D7 0.00938 0.00000 0.00000 -0.01111 -0.01110 -0.00172 D8 -1.00730 0.00001 -0.00001 -0.01047 -0.01047 -1.01778 D9 1.02562 -0.00001 -0.00001 -0.01075 -0.01075 1.01487 D10 -3.13274 0.00000 -0.00001 -0.01019 -0.01020 3.14025 D11 3.14159 -0.00002 -0.00000 0.00000 0.00000 3.14159 D12 -0.00127 0.00000 -0.00026 0.00148 0.00122 -0.00005 D13 -0.00189 -0.00001 -0.00013 0.00076 0.00064 -0.00125 D14 3.13844 0.00001 -0.00038 0.00224 0.00186 3.14030 D15 3.14084 0.00001 -0.00016 0.00100 0.00084 -3.14150 D16 -0.00108 0.00002 -0.00017 0.00130 0.00113 0.00005 D17 0.00049 -0.00002 0.00009 -0.00044 -0.00034 0.00014 D18 -3.14144 -0.00001 0.00009 -0.00014 -0.00005 -3.14149 D19 -3.14095 -0.00001 0.00016 -0.00083 -0.00067 3.14157 D20 0.00131 -0.00002 0.00020 -0.00153 -0.00132 -0.00002 D21 -0.00065 0.00002 -0.00011 0.00069 0.00058 -0.00007 D22 -3.14159 0.00001 -0.00006 -0.00001 -0.00007 3.14153 D23 -0.00027 0.00001 -0.00002 0.00021 0.00019 -0.00008 D24 3.14133 0.00000 -0.00002 0.00022 0.00020 3.14153 D25 -3.14153 0.00000 -0.00002 -0.00008 -0.00010 3.14156 D26 0.00007 -0.00000 -0.00002 -0.00007 -0.00009 -0.00002 D27 -3.13768 -0.00001 0.00005 -0.00346 -0.00341 -3.14109 D28 -1.05419 -0.00000 0.00006 -0.00346 -0.00340 -1.05760 D29 1.06231 -0.00002 0.00005 -0.00384 -0.00379 1.05852 D30 0.00358 0.00000 0.00004 -0.00316 -0.00312 0.00046 D31 2.08706 0.00000 0.00005 -0.00316 -0.00311 2.08395 D32 -2.07962 -0.00002 0.00005 -0.00355 -0.00350 -2.08312 D33 0.00021 -0.00000 -0.00003 -0.00023 -0.00027 -0.00005 D34 -3.14153 -0.00000 -0.00001 -0.00009 -0.00010 3.14156 D35 -3.14139 -0.00000 -0.00003 -0.00024 -0.00027 3.14152 D36 0.00006 -0.00000 -0.00000 -0.00010 -0.00011 -0.00005 D37 -0.00037 0.00001 0.00002 0.00048 0.00050 0.00013 D38 3.14155 -0.00000 0.00003 0.00003 0.00007 -3.14157 D39 3.14137 0.00001 -0.00001 0.00034 0.00033 -3.14149 D40 0.00010 -0.00000 0.00001 -0.00011 -0.00010 0.00000 D41 0.00060 -0.00002 0.00005 -0.00071 -0.00066 -0.00006 D42 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D43 -3.14132 -0.00001 0.00004 -0.00027 -0.00023 -3.14156 D44 -0.00040 0.00001 -0.00001 0.00044 0.00043 0.00003 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.019246 0.001800 NO RMS Displacement 0.004041 0.001200 NO Predicted change in Energy=-1.682688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927521 -0.434696 0.825971 2 7 0 0.385330 -0.025091 0.877411 3 6 0 1.320409 -0.122245 1.931813 4 6 0 2.614606 0.388803 1.701803 5 6 0 3.551586 0.303046 2.727660 6 6 0 3.240077 -0.268307 3.956310 7 6 0 1.961700 -0.766476 4.166633 8 6 0 1.001029 -0.697771 3.164881 9 1 0 0.006811 -1.083216 3.323046 10 1 0 1.699952 -1.215340 5.117398 11 1 0 3.989027 -0.321834 4.736906 12 1 0 4.548164 0.694639 2.555417 13 6 0 2.991850 1.016339 0.382496 14 1 0 4.029627 1.348162 0.400573 15 1 0 2.893558 0.313818 -0.452852 16 1 0 2.377660 1.894029 0.151348 17 8 0 -1.513669 -0.978074 1.743644 18 6 0 -1.623278 -0.156290 -0.495672 19 1 0 -1.980432 -1.102629 -0.904405 20 1 0 -2.496986 0.467530 -0.301748 21 1 0 -0.993041 0.335947 -1.238216 22 1 0 0.730631 0.409658 0.038438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376226 0.000000 3 C 2.524619 1.412649 0.000000 4 C 3.740574 2.412592 1.410327 0.000000 5 C 4.921695 3.681885 2.406740 1.392002 0.000000 6 C 5.214937 4.205752 2.793751 2.430187 1.390347 7 C 4.429187 3.722040 2.412614 2.799347 2.396301 8 C 3.042862 2.462540 1.397744 2.434106 2.774552 9 H 2.743891 2.691475 2.141152 3.405270 3.852485 10 H 5.092088 4.595913 3.389227 3.882803 3.383031 11 H 6.283358 5.288704 3.876842 3.406742 2.149163 12 H 5.852308 4.545647 3.387416 2.135613 1.084519 13 C 4.202814 2.850169 2.547641 1.508869 2.514336 14 H 5.285155 3.923532 3.441898 2.148454 2.595404 15 H 4.098330 2.859312 2.889909 2.173930 3.247887 16 H 4.099061 2.859995 2.890190 2.173881 3.247570 17 O 1.216943 2.294500 2.966454 4.348880 5.316612 18 C 1.519319 2.436611 3.815643 4.804756 6.113925 19 H 2.132828 3.151631 4.461035 5.489176 6.765429 20 H 2.132835 3.152909 4.461966 5.490791 6.766801 21 H 2.204326 2.550712 3.951085 4.654204 6.031823 22 H 2.020547 1.006040 2.053200 2.513281 3.898855 6 7 8 9 10 6 C 0.000000 7 C 1.388040 0.000000 8 C 2.413324 1.389646 0.000000 9 H 3.393981 2.152570 1.077986 0.000000 10 H 2.148716 1.083488 2.137450 2.470604 0.000000 11 H 1.083108 2.152434 3.397164 4.293803 2.486563 12 H 2.144962 3.379449 3.859070 4.936994 4.280664 13 C 3.805795 4.308054 3.826644 4.686728 5.391539 14 H 3.984925 4.788656 4.582537 5.534934 5.852125 15 H 4.460902 4.834773 4.206301 4.954030 5.898364 16 H 4.460627 4.834648 4.206414 4.954249 5.898230 17 O 5.291291 4.241915 2.902101 2.194864 4.665391 18 C 6.594309 5.912824 4.536501 4.254291 6.608479 19 H 7.181667 6.431860 5.060840 4.671279 7.058331 20 H 7.182368 6.431881 5.060786 4.670433 7.057867 21 H 6.728113 6.257653 4.942889 4.880454 7.074781 22 H 4.701774 4.465515 3.327786 3.679842 5.419967 11 12 13 14 15 11 H 0.000000 12 H 2.470779 0.000000 13 C 4.663256 2.692061 0.000000 14 H 4.646969 2.310698 1.089686 0.000000 15 H 5.342068 3.454334 1.095902 1.757513 0.000000 16 H 5.341712 3.453863 1.095900 1.757578 1.768692 17 O 6.298407 6.340565 5.111762 6.159817 5.090897 18 C 7.674975 6.936853 4.842070 5.917936 4.541436 19 H 8.250361 7.604150 5.556052 6.620434 5.095684 20 H 8.251030 7.605861 5.558480 6.623100 5.394852 21 H 7.807417 6.724973 4.355341 5.379350 3.965216 22 H 5.764358 4.581480 2.366336 3.448957 2.220091 16 17 18 19 20 16 H 0.000000 17 O 5.091839 0.000000 18 C 4.542020 2.387861 0.000000 19 H 5.393286 2.691754 1.090952 0.000000 20 H 5.099252 2.690783 1.090929 1.759381 0.000000 21 H 3.964862 3.299877 1.091268 1.776477 1.776552 22 H 2.220092 3.141721 2.479205 3.244353 3.246011 21 22 21 H 0.000000 22 H 2.146235 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0685192 0.7648855 0.5622996 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.9549748213 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.18D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000012 0.001786 0.000543 Rot= 1.000000 0.000113 -0.000079 0.000276 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.729255389 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010870 -0.000033714 -0.000007091 2 7 -0.000016161 0.000032088 0.000001563 3 6 0.000012941 0.000001917 0.000003920 4 6 -0.000002323 -0.000015722 0.000000892 5 6 0.000003609 0.000002947 0.000001346 6 6 -0.000004667 0.000001222 -0.000000148 7 6 0.000002808 -0.000006896 0.000000712 8 6 0.000001389 0.000006411 -0.000010816 9 1 -0.000001492 -0.000004481 0.000000926 10 1 -0.000000772 0.000001198 0.000000906 11 1 0.000000988 0.000001301 -0.000000017 12 1 0.000000524 -0.000001531 0.000001206 13 6 0.000003515 -0.000007779 -0.000003088 14 1 -0.000001452 0.000004904 0.000001656 15 1 -0.000001900 -0.000000847 0.000003477 16 1 0.000002539 0.000006006 -0.000002045 17 8 0.000002803 0.000011070 0.000006955 18 6 0.000015344 -0.000000692 -0.000002419 19 1 -0.000005528 -0.000001876 0.000000979 20 1 -0.000005115 0.000001705 -0.000000867 21 1 -0.000000779 0.000002840 0.000001769 22 1 0.000004597 -0.000000071 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033714 RMS 0.000007811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017656 RMS 0.000004369 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 21 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.72D-06 DEPred=-1.68D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 1.1730D+00 8.5490D-02 Trust test= 1.02D+00 RLast= 2.85D-02 DXMaxT set to 6.97D-01 ITU= 1 1 0 Eigenvalues --- 0.00013 0.00218 0.00491 0.01319 0.01710 Eigenvalues --- 0.01869 0.01967 0.02140 0.02200 0.02249 Eigenvalues --- 0.02303 0.02351 0.02531 0.04391 0.06004 Eigenvalues --- 0.06367 0.06750 0.06878 0.12650 0.13242 Eigenvalues --- 0.14564 0.15372 0.15641 0.15737 0.15781 Eigenvalues --- 0.15862 0.16009 0.16208 0.16519 0.19597 Eigenvalues --- 0.21081 0.21798 0.22322 0.23385 0.23831 Eigenvalues --- 0.24611 0.28625 0.32024 0.32971 0.33616 Eigenvalues --- 0.34183 0.34452 0.34681 0.34743 0.35053 Eigenvalues --- 0.35472 0.35608 0.35637 0.36156 0.37346 Eigenvalues --- 0.40769 0.42187 0.43030 0.46960 0.47256 Eigenvalues --- 0.47588 0.47778 0.55914 0.899771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.16212557D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10223 -0.10223 Iteration 1 RMS(Cart)= 0.00052286 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60069 0.00001 -0.00001 0.00006 0.00004 2.60073 R2 2.29969 -0.00000 -0.00000 -0.00001 -0.00001 2.29968 R3 2.87110 -0.00000 -0.00002 -0.00000 -0.00002 2.87108 R4 2.66952 0.00001 0.00002 0.00001 0.00003 2.66955 R5 1.90114 0.00000 0.00001 -0.00000 0.00000 1.90114 R6 2.66513 -0.00000 -0.00005 0.00004 -0.00001 2.66512 R7 2.64135 -0.00001 -0.00001 0.00000 -0.00001 2.64134 R8 2.63050 0.00000 0.00002 -0.00001 0.00001 2.63051 R9 2.85135 0.00000 -0.00001 0.00001 0.00001 2.85136 R10 2.62737 -0.00000 -0.00001 0.00000 -0.00000 2.62737 R11 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R12 2.62301 -0.00000 0.00002 -0.00003 -0.00000 2.62301 R13 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R14 2.62605 0.00000 -0.00002 0.00002 0.00000 2.62606 R15 2.04749 0.00000 -0.00000 0.00000 0.00000 2.04750 R16 2.03710 0.00000 0.00001 -0.00001 0.00001 2.03710 R17 2.05921 0.00000 0.00000 -0.00000 -0.00000 2.05921 R18 2.07096 -0.00000 0.00001 -0.00000 0.00000 2.07096 R19 2.07095 0.00000 -0.00001 0.00001 0.00000 2.07096 R20 2.06160 0.00000 0.00001 0.00002 0.00002 2.06162 R21 2.06156 0.00000 -0.00000 0.00001 0.00000 2.06156 R22 2.06220 -0.00000 -0.00000 0.00000 -0.00000 2.06220 A1 2.17024 -0.00001 -0.00008 0.00006 -0.00002 2.17022 A2 1.99855 -0.00000 0.00005 -0.00007 -0.00002 1.99853 A3 2.11439 0.00001 0.00003 0.00001 0.00004 2.11444 A4 2.26384 -0.00001 -0.00018 0.00015 -0.00003 2.26381 A5 2.00961 0.00001 0.00011 -0.00006 0.00005 2.00966 A6 2.00973 0.00000 0.00007 -0.00009 -0.00002 2.00972 A7 2.04967 0.00002 0.00004 0.00001 0.00005 2.04971 A8 2.13593 -0.00002 -0.00007 0.00004 -0.00003 2.13590 A9 2.09759 -0.00000 0.00003 -0.00004 -0.00001 2.09757 A10 2.06596 0.00000 -0.00001 0.00002 0.00001 2.06597 A11 2.12085 0.00000 -0.00002 0.00004 0.00002 2.12087 A12 2.09637 -0.00000 0.00003 -0.00006 -0.00002 2.09635 A13 2.12440 -0.00000 -0.00001 0.00001 0.00000 2.12441 A14 2.07059 0.00000 0.00000 0.00000 0.00000 2.07060 A15 2.08819 -0.00000 0.00001 -0.00001 -0.00001 2.08818 A16 2.08030 0.00000 0.00002 -0.00002 -0.00000 2.08030 A17 2.09701 -0.00000 0.00000 -0.00001 -0.00001 2.09700 A18 2.10588 0.00000 -0.00002 0.00003 0.00001 2.10589 A19 2.10565 -0.00000 -0.00003 0.00001 -0.00001 2.10564 A20 2.09918 0.00000 -0.00001 0.00002 0.00001 2.09919 A21 2.07835 0.00000 0.00003 -0.00003 0.00000 2.07835 A22 2.09247 0.00000 0.00000 0.00002 0.00002 2.09249 A23 2.07991 -0.00000 0.00001 0.00000 0.00001 2.07992 A24 2.11080 -0.00000 -0.00001 -0.00002 -0.00003 2.11077 A25 1.92863 -0.00000 0.00001 -0.00001 -0.00000 1.92863 A26 1.95784 -0.00000 0.00000 -0.00001 -0.00001 1.95783 A27 1.95777 0.00001 -0.00001 0.00004 0.00003 1.95780 A28 1.86844 0.00000 -0.00001 0.00001 0.00000 1.86844 A29 1.86854 -0.00001 0.00003 -0.00006 -0.00003 1.86852 A30 1.87797 0.00000 -0.00003 0.00003 0.00001 1.87797 A31 1.89323 0.00000 -0.00000 0.00002 0.00002 1.89325 A32 1.89326 0.00000 0.00000 0.00001 0.00001 1.89327 A33 1.99335 -0.00000 0.00002 -0.00003 -0.00001 1.99334 A34 1.87594 -0.00000 -0.00003 -0.00001 -0.00004 1.87590 A35 1.90225 0.00000 -0.00003 0.00004 0.00001 1.90225 A36 1.90240 -0.00000 0.00003 -0.00002 0.00001 1.90241 D1 -0.00096 0.00001 0.00010 0.00094 0.00104 0.00008 D2 -3.14130 0.00000 0.00003 -0.00005 -0.00002 -3.14132 D3 3.14102 0.00001 0.00019 0.00077 0.00096 -3.14121 D4 0.00067 -0.00000 0.00013 -0.00023 -0.00010 0.00057 D5 2.12345 0.00000 -0.00116 0.00008 -0.00108 2.12237 D6 -2.12710 0.00000 -0.00119 0.00008 -0.00111 -2.12821 D7 -0.00172 0.00000 -0.00114 0.00004 -0.00110 -0.00281 D8 -1.01778 0.00000 -0.00107 -0.00009 -0.00116 -1.01893 D9 1.01487 -0.00000 -0.00110 -0.00009 -0.00119 1.01368 D10 3.14025 -0.00000 -0.00104 -0.00013 -0.00117 3.13907 D11 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 D12 -0.00005 -0.00001 0.00012 -0.00008 0.00005 -0.00000 D13 -0.00125 0.00000 0.00007 0.00099 0.00106 -0.00019 D14 3.14030 0.00000 0.00019 0.00091 0.00110 3.14140 D15 -3.14150 -0.00000 0.00009 -0.00012 -0.00004 -3.14153 D16 0.00005 0.00000 0.00012 -0.00012 -0.00000 0.00005 D17 0.00014 -0.00000 -0.00004 -0.00005 -0.00008 0.00006 D18 -3.14149 -0.00000 -0.00001 -0.00004 -0.00005 -3.14154 D19 3.14157 -0.00000 -0.00007 0.00007 0.00000 3.14157 D20 -0.00002 0.00000 -0.00014 0.00012 -0.00001 -0.00003 D21 -0.00007 0.00000 0.00006 -0.00001 0.00005 -0.00002 D22 3.14153 0.00000 -0.00001 0.00004 0.00003 3.14156 D23 -0.00008 0.00000 0.00002 0.00001 0.00003 -0.00005 D24 3.14153 0.00000 0.00002 0.00001 0.00003 3.14156 D25 3.14156 0.00000 -0.00001 0.00000 -0.00001 3.14155 D26 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00002 D27 -3.14109 -0.00000 -0.00035 0.00016 -0.00018 -3.14127 D28 -1.05760 -0.00000 -0.00035 0.00016 -0.00019 -1.05778 D29 1.05852 0.00000 -0.00039 0.00022 -0.00017 1.05836 D30 0.00046 -0.00000 -0.00032 0.00017 -0.00015 0.00031 D31 2.08395 0.00000 -0.00032 0.00017 -0.00015 2.08380 D32 -2.08312 0.00000 -0.00036 0.00023 -0.00013 -2.08325 D33 -0.00005 0.00000 -0.00003 0.00009 0.00006 0.00000 D34 3.14156 0.00000 -0.00001 0.00006 0.00005 -3.14157 D35 3.14152 0.00000 -0.00003 0.00008 0.00005 3.14158 D36 -0.00005 0.00000 -0.00001 0.00006 0.00004 -0.00000 D37 0.00013 -0.00000 0.00005 -0.00014 -0.00009 0.00004 D38 -3.14157 -0.00000 0.00001 -0.00001 -0.00001 -3.14157 D39 -3.14149 -0.00000 0.00003 -0.00012 -0.00008 -3.14157 D40 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 D41 -0.00006 0.00000 -0.00007 0.00010 0.00004 -0.00003 D42 3.14152 -0.00000 0.00000 0.00006 0.00006 3.14158 D43 -3.14156 -0.00000 -0.00002 -0.00002 -0.00005 3.14158 D44 0.00003 -0.00000 0.00004 -0.00007 -0.00003 -0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002885 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-1.580588D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927762 -0.434074 0.826231 2 7 0 0.385166 -0.024623 0.877538 3 6 0 1.320360 -0.122023 1.931840 4 6 0 2.614612 0.388868 1.701812 5 6 0 3.551643 0.302884 2.727609 6 6 0 3.240138 -0.268574 3.956210 7 6 0 1.961739 -0.766682 4.166525 8 6 0 1.001016 -0.697709 3.164837 9 1 0 0.006767 -1.083067 3.323035 10 1 0 1.699986 -1.215634 5.117247 11 1 0 3.989122 -0.322229 4.736767 12 1 0 4.548256 0.694384 2.555363 13 6 0 2.991882 1.016528 0.382568 14 1 0 4.029655 1.348360 0.400705 15 1 0 2.893619 0.314072 -0.452840 16 1 0 2.377713 1.894248 0.151466 17 8 0 -1.514130 -0.976547 1.744293 18 6 0 -1.623246 -0.156613 -0.495743 19 1 0 -1.979526 -1.103354 -0.904338 20 1 0 -2.497531 0.466561 -0.302336 21 1 0 -0.993119 0.335903 -1.238193 22 1 0 0.730730 0.409325 0.038256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376250 0.000000 3 C 2.524639 1.412667 0.000000 4 C 3.740626 2.412639 1.410322 0.000000 5 C 4.921728 3.681928 2.406744 1.392006 0.000000 6 C 5.214935 4.205781 2.793761 2.430190 1.390345 7 C 4.429154 3.722051 2.412626 2.799347 2.396298 8 C 3.042822 2.462529 1.397739 2.434087 2.774536 9 H 2.743824 2.691458 2.141158 3.405263 3.852472 10 H 5.092024 4.595910 3.389235 3.882803 3.383031 11 H 6.283355 5.288735 3.876853 3.406742 2.149156 12 H 5.852357 4.545699 3.387420 2.135619 1.084518 13 C 4.202938 2.850256 2.547651 1.508872 2.514327 14 H 5.285274 3.923614 3.441900 2.148453 2.595381 15 H 4.098621 2.859538 2.889987 2.173929 3.247827 16 H 4.099092 2.859980 2.890168 2.173905 3.247624 17 O 1.216940 2.294504 2.966432 4.348870 5.316569 18 C 1.519308 2.436605 3.815649 4.804814 6.113968 19 H 2.132841 3.151272 4.460512 5.488610 6.764789 20 H 2.132834 3.153302 4.462541 5.491507 6.767560 21 H 2.204310 2.550680 3.951075 4.654262 6.031877 22 H 2.020599 1.006042 2.053207 2.513335 3.898911 6 7 8 9 10 6 C 0.000000 7 C 1.388038 0.000000 8 C 2.413317 1.389649 0.000000 9 H 3.393965 2.152554 1.077989 0.000000 10 H 2.148720 1.083488 2.137454 2.470579 0.000000 11 H 1.083109 2.152440 3.397165 4.293794 2.486581 12 H 2.144956 3.379442 3.859054 4.936981 4.280662 13 C 3.805790 4.308057 3.826640 4.686743 5.391542 14 H 3.984900 4.788640 4.582519 5.534933 5.852110 15 H 4.460861 4.834766 4.206333 4.954105 5.898359 16 H 4.460678 4.834695 4.206416 4.954255 5.898276 17 O 5.291207 4.241805 2.902009 2.194744 4.665246 18 C 6.594310 5.912786 4.536450 4.254213 6.608408 19 H 7.180994 6.431218 5.060273 4.670809 7.057684 20 H 7.183070 6.432472 5.061289 4.670779 7.058386 21 H 6.728126 6.257623 4.942833 4.880374 7.074722 22 H 4.701813 4.465533 3.327775 3.679828 5.419973 11 12 13 14 15 11 H 0.000000 12 H 2.470761 0.000000 13 C 4.663240 2.692046 0.000000 14 H 4.646929 2.310667 1.089685 0.000000 15 H 5.342007 3.454236 1.095905 1.757518 0.000000 16 H 5.341759 3.453932 1.095903 1.757562 1.768700 17 O 6.298319 6.340534 5.111828 6.159868 5.091301 18 C 7.674977 6.936921 4.842220 5.918095 4.541525 19 H 8.249666 7.603508 5.555621 6.619992 5.095144 20 H 8.251753 7.606672 5.559246 6.623896 5.395406 21 H 7.807433 6.725058 4.355497 5.379528 3.965348 22 H 5.764400 4.581549 2.366444 3.449067 2.219986 16 17 18 19 20 16 H 0.000000 17 O 5.091660 0.000000 18 C 4.542310 2.387878 0.000000 19 H 5.393132 2.692196 1.090965 0.000000 20 H 5.100219 2.690414 1.090930 1.759366 0.000000 21 H 3.965111 3.299879 1.091267 1.776490 1.776558 22 H 2.220443 3.141751 2.479242 3.243789 3.246683 21 22 21 H 0.000000 22 H 2.146245 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0685000 0.7648843 0.5622975 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.9538495005 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.18D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000225 0.000520 0.000211 Rot= 1.000000 0.000016 -0.000022 0.000067 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.729255405 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005821 -0.000008254 0.000000543 2 7 -0.000005466 0.000008599 0.000001666 3 6 0.000001359 0.000004005 0.000002416 4 6 -0.000000409 -0.000006169 -0.000001637 5 6 0.000000874 0.000001249 -0.000000163 6 6 -0.000000848 -0.000001263 0.000000233 7 6 0.000000558 -0.000000007 -0.000000813 8 6 -0.000000975 0.000000164 0.000000111 9 1 0.000000152 -0.000000145 -0.000000292 10 1 -0.000000249 0.000000021 0.000000080 11 1 0.000000189 -0.000000121 -0.000000194 12 1 0.000000140 -0.000000737 0.000000414 13 6 0.000000141 -0.000003240 -0.000003438 14 1 0.000000106 0.000001607 0.000000860 15 1 -0.000001102 0.000000147 0.000001895 16 1 0.000000672 0.000000846 0.000000405 17 8 -0.000000573 0.000001032 -0.000000928 18 6 0.000002261 0.000001974 -0.000003213 19 1 -0.000000583 0.000000230 0.000000978 20 1 -0.000001301 0.000000097 0.000000077 21 1 -0.000000686 -0.000000124 0.000000574 22 1 -0.000000082 0.000000088 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008599 RMS 0.000002265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006820 RMS 0.000001221 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 21 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.62D-08 DEPred=-1.58D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.51D-03 DXMaxT set to 6.97D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00013 0.00218 0.00496 0.01305 0.01698 Eigenvalues --- 0.01868 0.01965 0.02141 0.02199 0.02251 Eigenvalues --- 0.02302 0.02350 0.02532 0.04381 0.06011 Eigenvalues --- 0.06367 0.06706 0.06871 0.12636 0.13247 Eigenvalues --- 0.14586 0.15357 0.15635 0.15701 0.15761 Eigenvalues --- 0.15849 0.16005 0.16206 0.16517 0.19596 Eigenvalues --- 0.21148 0.21785 0.22368 0.23391 0.23826 Eigenvalues --- 0.24524 0.28719 0.32034 0.32963 0.33611 Eigenvalues --- 0.34180 0.34433 0.34653 0.34760 0.35047 Eigenvalues --- 0.35471 0.35607 0.35636 0.36168 0.37282 Eigenvalues --- 0.41031 0.42224 0.43356 0.46973 0.47242 Eigenvalues --- 0.47591 0.47820 0.55967 0.899811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.89685975D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.02878 -0.01191 -0.01686 Iteration 1 RMS(Cart)= 0.00007638 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60073 -0.00000 -0.00000 -0.00001 -0.00001 2.60073 R2 2.29968 -0.00000 -0.00000 0.00000 0.00000 2.29968 R3 2.87108 0.00000 -0.00000 0.00001 0.00001 2.87108 R4 2.66955 0.00000 0.00001 -0.00000 0.00000 2.66956 R5 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 R6 2.66512 -0.00000 -0.00001 0.00000 -0.00000 2.66512 R7 2.64134 -0.00000 -0.00000 0.00000 -0.00000 2.64134 R8 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R9 2.85136 0.00000 -0.00000 0.00000 0.00000 2.85136 R10 2.62737 0.00000 -0.00000 0.00000 0.00000 2.62737 R11 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R12 2.62301 -0.00000 0.00000 -0.00000 -0.00000 2.62301 R13 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R14 2.62606 -0.00000 -0.00000 0.00000 -0.00000 2.62606 R15 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 R16 2.03710 -0.00000 0.00000 -0.00000 -0.00000 2.03710 R17 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R18 2.07096 -0.00000 0.00000 -0.00001 -0.00000 2.07096 R19 2.07096 0.00000 -0.00000 0.00000 0.00000 2.07096 R20 2.06162 -0.00000 0.00000 0.00000 0.00000 2.06163 R21 2.06156 0.00000 -0.00000 0.00000 0.00000 2.06156 R22 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 A1 2.17022 0.00000 -0.00001 0.00002 0.00001 2.17022 A2 1.99853 -0.00000 0.00001 -0.00001 -0.00000 1.99853 A3 2.11444 -0.00000 0.00001 -0.00001 -0.00001 2.11443 A4 2.26381 0.00000 -0.00003 0.00003 0.00000 2.26381 A5 2.00966 -0.00000 0.00002 -0.00002 0.00000 2.00966 A6 2.00972 -0.00000 0.00001 -0.00001 -0.00000 2.00971 A7 2.04971 -0.00000 0.00001 -0.00001 -0.00000 2.04971 A8 2.13590 0.00000 -0.00001 0.00001 -0.00000 2.13590 A9 2.09757 0.00000 0.00000 -0.00000 0.00000 2.09758 A10 2.06597 0.00000 -0.00000 0.00000 0.00000 2.06597 A11 2.12087 -0.00000 -0.00000 -0.00000 -0.00001 2.12087 A12 2.09635 0.00000 0.00001 -0.00000 0.00000 2.09635 A13 2.12441 -0.00000 -0.00000 -0.00000 -0.00000 2.12440 A14 2.07060 0.00000 0.00000 0.00000 0.00001 2.07060 A15 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A16 2.08030 0.00000 0.00000 -0.00000 0.00000 2.08030 A17 2.09700 -0.00000 0.00000 -0.00000 -0.00000 2.09700 A18 2.10589 0.00000 -0.00000 0.00000 0.00000 2.10589 A19 2.10564 0.00000 -0.00000 0.00000 0.00000 2.10564 A20 2.09919 0.00000 -0.00000 0.00000 -0.00000 2.09919 A21 2.07835 -0.00000 0.00001 -0.00001 0.00000 2.07835 A22 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A23 2.07992 0.00000 0.00000 -0.00000 0.00000 2.07992 A24 2.11077 0.00000 -0.00000 0.00000 0.00000 2.11077 A25 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A26 1.95783 -0.00000 0.00000 -0.00001 -0.00001 1.95782 A27 1.95780 0.00000 -0.00000 -0.00000 -0.00000 1.95780 A28 1.86844 0.00000 -0.00000 0.00002 0.00001 1.86846 A29 1.86852 -0.00000 0.00000 -0.00001 -0.00001 1.86851 A30 1.87797 0.00000 -0.00000 0.00001 0.00000 1.87798 A31 1.89325 -0.00000 0.00000 -0.00001 -0.00001 1.89324 A32 1.89327 0.00000 0.00000 -0.00000 -0.00000 1.89327 A33 1.99334 0.00000 0.00000 0.00001 0.00001 1.99336 A34 1.87590 -0.00000 -0.00001 -0.00001 -0.00001 1.87589 A35 1.90225 0.00000 -0.00000 0.00000 -0.00000 1.90225 A36 1.90241 0.00000 0.00001 0.00000 0.00001 1.90242 D1 0.00008 0.00000 0.00005 -0.00000 0.00004 0.00012 D2 -3.14132 -0.00000 0.00000 0.00002 0.00003 -3.14130 D3 -3.14121 0.00000 0.00006 -0.00001 0.00005 -3.14115 D4 0.00057 -0.00000 0.00002 0.00002 0.00004 0.00061 D5 2.12237 0.00000 -0.00022 -0.00002 -0.00024 2.12213 D6 -2.12821 -0.00000 -0.00023 -0.00003 -0.00026 -2.12846 D7 -0.00281 0.00000 -0.00022 -0.00002 -0.00024 -0.00305 D8 -1.01893 0.00000 -0.00021 -0.00002 -0.00023 -1.01916 D9 1.01368 -0.00000 -0.00022 -0.00003 -0.00025 1.01343 D10 3.13907 -0.00000 -0.00021 -0.00002 -0.00023 3.13885 D11 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 D13 -0.00019 -0.00000 0.00004 -0.00003 0.00002 -0.00017 D14 3.14140 -0.00000 0.00006 -0.00004 0.00002 3.14142 D15 -3.14153 0.00000 0.00001 -0.00001 0.00000 -3.14153 D16 0.00005 0.00000 0.00002 -0.00003 -0.00001 0.00004 D17 0.00006 -0.00000 -0.00001 0.00001 -0.00000 0.00006 D18 -3.14154 -0.00000 -0.00000 -0.00001 -0.00001 -3.14155 D19 3.14157 -0.00000 -0.00001 0.00000 -0.00001 3.14157 D20 -0.00003 -0.00000 -0.00002 0.00002 0.00000 -0.00003 D21 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00003 D22 3.14156 0.00000 -0.00000 0.00001 0.00001 3.14156 D23 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00004 D24 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D25 3.14155 0.00000 -0.00000 0.00002 0.00002 3.14157 D26 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D27 -3.14127 -0.00000 -0.00006 0.00006 -0.00001 -3.14128 D28 -1.05778 0.00000 -0.00006 0.00007 0.00001 -1.05778 D29 1.05836 0.00000 -0.00007 0.00007 0.00001 1.05836 D30 0.00031 -0.00000 -0.00006 0.00004 -0.00002 0.00029 D31 2.08380 0.00000 -0.00006 0.00005 -0.00000 2.08380 D32 -2.08325 0.00000 -0.00006 0.00006 -0.00000 -2.08325 D33 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 D34 -3.14157 -0.00000 -0.00000 -0.00001 -0.00001 -3.14158 D35 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14158 D36 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 D37 0.00004 -0.00000 0.00001 -0.00000 0.00000 0.00004 D38 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D39 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D40 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 D41 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00002 D42 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14157 D43 3.14158 -0.00000 -0.00001 0.00001 0.00000 3.14158 D44 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.663968D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3762 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2169 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5193 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4127 -DE/DX = 0.0 ! ! R5 R(2,22) 1.006 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4103 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3977 -DE/DX = 0.0 ! ! R8 R(4,5) 1.392 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5089 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3903 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.388 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0831 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3896 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0835 -DE/DX = 0.0 ! ! R16 R(8,9) 1.078 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0897 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0959 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0959 -DE/DX = 0.0 ! ! R20 R(18,19) 1.091 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0909 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,17) 124.3444 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.5072 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.1484 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.7067 -DE/DX = 0.0 ! ! A5 A(1,2,22) 115.1451 -DE/DX = 0.0 ! ! A6 A(3,2,22) 115.1482 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.44 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.3781 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.182 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.3711 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.517 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.112 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.7195 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.6365 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.644 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.1922 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.1493 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.6585 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.6442 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.2749 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.0809 -DE/DX = 0.0 ! ! A22 A(3,8,7) 119.891 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.1708 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.9381 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.5023 -DE/DX = 0.0 ! ! A26 A(4,13,15) 112.1754 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.1735 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.054 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.0581 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.5998 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.4752 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.4767 -DE/DX = 0.0 ! ! A33 A(1,18,21) 114.2102 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4813 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.9911 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.9998 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 0.0048 -DE/DX = 0.0 ! ! D2 D(17,1,2,22) -179.9845 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -179.9779 -DE/DX = 0.0 ! ! D4 D(18,1,2,22) 0.0329 -DE/DX = 0.0 ! ! D5 D(2,1,18,19) 121.6027 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -121.9373 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -0.1612 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -58.3805 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 58.0794 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 179.8556 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -0.0002 -DE/DX = 0.0 ! ! D13 D(22,2,3,4) -0.0108 -DE/DX = 0.0 ! ! D14 D(22,2,3,8) 179.989 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -179.9966 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 0.0028 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.0035 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) -179.997 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 179.9988 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) -0.0017 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) -0.0013 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 179.9981 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.003 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9981 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 179.9976 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) -0.0013 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) -179.9816 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -60.6065 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 60.6393 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 0.0178 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 119.393 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -119.3612 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.0002 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) -179.9989 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 179.9991 -DE/DX = 0.0 ! ! D36 D(12,5,6,11) -0.0001 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.0021 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) -179.9988 -DE/DX = 0.0 ! ! D39 D(11,6,7,8) -179.9988 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.0003 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.0015 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 179.9991 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 179.9994 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02637074 RMS(Int)= 0.01152275 Iteration 2 RMS(Cart)= 0.00061918 RMS(Int)= 0.01151682 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.01151682 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01151682 Iteration 1 RMS(Cart)= 0.01447634 RMS(Int)= 0.00631422 Iteration 2 RMS(Cart)= 0.00794739 RMS(Int)= 0.00705215 Iteration 3 RMS(Cart)= 0.00435991 RMS(Int)= 0.00797000 Iteration 4 RMS(Cart)= 0.00239058 RMS(Int)= 0.00857884 Iteration 5 RMS(Cart)= 0.00131035 RMS(Int)= 0.00893724 Iteration 6 RMS(Cart)= 0.00071811 RMS(Int)= 0.00914010 Iteration 7 RMS(Cart)= 0.00039350 RMS(Int)= 0.00925306 Iteration 8 RMS(Cart)= 0.00021561 RMS(Int)= 0.00931546 Iteration 9 RMS(Cart)= 0.00011814 RMS(Int)= 0.00934981 Iteration 10 RMS(Cart)= 0.00006473 RMS(Int)= 0.00936867 Iteration 11 RMS(Cart)= 0.00003546 RMS(Int)= 0.00937902 Iteration 12 RMS(Cart)= 0.00001943 RMS(Int)= 0.00938469 Iteration 13 RMS(Cart)= 0.00001065 RMS(Int)= 0.00938780 Iteration 14 RMS(Cart)= 0.00000583 RMS(Int)= 0.00938951 Iteration 15 RMS(Cart)= 0.00000320 RMS(Int)= 0.00939044 Iteration 16 RMS(Cart)= 0.00000175 RMS(Int)= 0.00939095 Iteration 17 RMS(Cart)= 0.00000096 RMS(Int)= 0.00939123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931782 -0.413068 0.833680 2 7 0 0.409522 -0.103594 0.849166 3 6 0 1.342516 -0.191416 1.906262 4 6 0 2.616827 0.376312 1.697476 5 6 0 3.540639 0.330993 2.737845 6 6 0 3.232049 -0.245257 3.964777 7 6 0 1.967972 -0.783994 4.160463 8 6 0 1.020683 -0.755748 3.144024 9 1 0 0.035463 -1.167053 3.293360 10 1 0 1.705868 -1.230364 5.112304 11 1 0 3.970036 -0.265535 4.757374 12 1 0 4.523541 0.761269 2.579378 13 6 0 2.987915 1.018973 0.383702 14 1 0 4.009915 1.395748 0.418291 15 1 0 2.933963 0.312278 -0.452269 16 1 0 2.339900 1.869024 0.141474 17 8 0 -1.540916 -0.876256 1.780266 18 6 0 -1.628457 -0.130317 -0.486549 19 1 0 -2.062926 -1.061306 -0.854529 20 1 0 -2.449591 0.564409 -0.302345 21 1 0 -0.976331 0.286183 -1.256445 22 1 0 0.760284 0.308718 0.001149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376630 0.000000 3 C 2.524281 1.412671 0.000000 4 C 3.736561 2.412910 1.410594 0.000000 5 C 4.917522 3.682372 2.407527 1.392067 0.000000 6 C 5.212430 4.206395 2.794767 2.430124 1.390200 7 C 4.428729 3.722418 2.413248 2.798862 2.395896 8 C 3.044214 2.462761 1.397892 2.433462 2.774196 9 H 2.748469 2.691644 2.141097 3.404741 3.852142 10 H 5.092327 4.596136 3.389712 3.882307 3.382643 11 H 6.280523 5.289383 3.877912 3.406776 2.149122 12 H 5.846972 4.546072 3.388158 2.135768 1.084594 13 C 4.197291 2.850425 2.547660 1.508881 2.514122 14 H 5.278706 3.923839 3.442116 2.148548 2.595044 15 H 4.138089 2.870451 2.889477 2.173954 3.247342 16 H 4.048580 2.849282 2.890443 2.173940 3.247838 17 O 1.217215 2.295248 2.966321 4.343110 5.310048 18 C 1.519312 2.436844 3.815227 4.800945 6.109752 19 H 2.133014 3.151633 4.469419 5.520829 6.800264 20 H 2.133016 3.153845 4.453009 5.450069 6.721614 21 H 2.204440 2.550708 3.950679 4.652370 6.029873 22 H 2.019201 1.006066 2.053919 2.515720 3.901330 6 7 8 9 10 6 C 0.000000 7 C 1.387956 0.000000 8 C 2.413374 1.389713 0.000000 9 H 3.393917 2.152485 1.078022 0.000000 10 H 2.148600 1.083488 2.137490 2.470389 0.000000 11 H 1.083165 2.152525 3.397336 4.293826 2.486630 12 H 2.144849 3.379141 3.858779 4.936703 4.280373 13 C 3.805519 4.307539 3.826096 4.686341 5.390996 14 H 3.984412 4.787970 4.581928 5.534459 5.851398 15 H 4.462062 4.838620 4.211252 4.961800 5.903595 16 H 4.459121 4.830021 4.200603 4.945966 5.892143 17 O 5.286913 4.241008 2.904505 2.204312 4.665778 18 C 6.591816 5.912386 4.537639 4.258071 6.608705 19 H 7.206137 6.440123 5.058699 4.649667 7.059425 20 H 7.151568 6.422594 5.065874 4.701335 7.057442 21 H 6.727113 6.257562 4.943461 4.882248 7.074961 22 H 4.703920 4.466814 3.328447 3.679935 5.420961 11 12 13 14 15 11 H 0.000000 12 H 2.470700 0.000000 13 C 4.662996 2.691756 0.000000 14 H 4.646407 2.310124 1.089789 0.000000 15 H 5.343004 3.452424 1.095982 1.757684 0.000000 16 H 5.340432 3.455254 1.095985 1.757716 1.768869 17 O 6.293390 6.332275 5.104174 6.150504 5.140172 18 C 7.672036 6.931227 4.836227 5.910909 4.583966 19 H 8.277883 7.648205 5.601051 6.673573 5.197831 20 H 8.215911 7.547692 5.499433 6.552531 5.391541 21 H 7.806213 6.722190 4.352276 5.375734 3.992215 22 H 5.766624 4.584122 2.369209 3.451919 2.220469 16 17 18 19 20 16 H 0.000000 17 O 5.028214 0.000000 18 C 4.487721 2.387999 0.000000 19 H 5.381797 2.692374 1.091290 0.000000 20 H 4.983796 2.690441 1.091255 1.759934 0.000000 21 H 3.931533 3.300247 1.091549 1.777062 1.777136 22 H 2.224732 3.140851 2.477233 3.252640 3.234314 21 22 21 H 0.000000 22 H 2.144267 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0671236 0.7653640 0.5630450 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.9772100491 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.18D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.10D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.002508 0.004272 0.002249 Rot= 0.999994 0.001176 -0.000776 0.003164 Ang= 0.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.729040539 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246994 -0.000232365 0.000507258 2 7 -0.000143387 -0.000747162 -0.000423909 3 6 -0.001355153 0.005239371 0.002255412 4 6 0.000486972 -0.001456015 -0.000665122 5 6 0.000198395 -0.000371796 -0.000288423 6 6 -0.000116921 0.000265967 0.000141752 7 6 -0.000076989 -0.000207950 -0.000023777 8 6 0.000500202 -0.001874712 -0.000969373 9 1 -0.000076357 0.000151156 0.000113681 10 1 -0.000012519 -0.000004824 -0.000007858 11 1 -0.000033774 -0.000019191 -0.000025189 12 1 -0.000059144 0.000005208 -0.000002466 13 6 0.000033374 0.000044229 -0.000041376 14 1 -0.000035856 -0.000077961 -0.000024734 15 1 0.000016516 0.000070789 -0.000034012 16 1 0.000015259 -0.000094733 0.000079976 17 8 0.000488880 -0.000124527 -0.000475073 18 6 -0.000071113 -0.000032206 -0.000136145 19 1 0.000090224 0.000217884 0.000015188 20 1 0.000144013 -0.000149297 0.000003691 21 1 -0.000115231 -0.000141164 0.000086399 22 1 0.000369603 -0.000460699 -0.000085900 ------------------------------------------------------------------- Cartesian Forces: Max 0.005239371 RMS 0.000821188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234078 RMS 0.000313520 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 22 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00013 0.00218 0.00503 0.01306 0.01698 Eigenvalues --- 0.01868 0.01965 0.02140 0.02199 0.02251 Eigenvalues --- 0.02302 0.02350 0.02532 0.04381 0.06011 Eigenvalues --- 0.06367 0.06706 0.06872 0.12636 0.13255 Eigenvalues --- 0.14601 0.15359 0.15636 0.15701 0.15761 Eigenvalues --- 0.15848 0.16005 0.16207 0.16517 0.19597 Eigenvalues --- 0.21137 0.21785 0.22365 0.23387 0.23824 Eigenvalues --- 0.24525 0.28714 0.32037 0.32962 0.33608 Eigenvalues --- 0.34181 0.34432 0.34653 0.34759 0.35047 Eigenvalues --- 0.35471 0.35607 0.35636 0.36167 0.37277 Eigenvalues --- 0.41027 0.42225 0.43337 0.46972 0.47242 Eigenvalues --- 0.47592 0.47819 0.55959 0.899811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.98539086D-04 EMin= 1.27865995D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02882161 RMS(Int)= 0.00047752 Iteration 2 RMS(Cart)= 0.00062608 RMS(Int)= 0.00009155 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00009155 Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000225 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60145 -0.00018 0.00000 -0.00036 -0.00036 2.60110 R2 2.30020 -0.00057 0.00000 -0.00070 -0.00070 2.29950 R3 2.87108 -0.00002 0.00000 0.00015 0.00015 2.87123 R4 2.66956 -0.00006 0.00000 0.00029 0.00029 2.66985 R5 1.90119 0.00001 0.00000 0.00001 0.00001 1.90120 R6 2.66564 -0.00015 0.00000 -0.00075 -0.00069 2.66494 R7 2.64163 -0.00020 0.00000 -0.00050 -0.00045 2.64118 R8 2.63063 -0.00008 0.00000 -0.00000 -0.00000 2.63062 R9 2.85137 0.00000 0.00000 -0.00008 -0.00008 2.85129 R10 2.62710 0.00016 0.00000 0.00031 0.00025 2.62735 R11 2.04959 -0.00005 0.00000 -0.00014 -0.00014 2.04945 R12 2.62286 0.00008 0.00000 0.00020 0.00015 2.62301 R13 2.04689 -0.00004 0.00000 -0.00011 -0.00011 2.04677 R14 2.62618 -0.00013 0.00000 -0.00017 -0.00017 2.62601 R15 2.04750 -0.00000 0.00000 -0.00001 -0.00001 2.04749 R16 2.03717 0.00003 0.00000 -0.00011 -0.00011 2.03705 R17 2.05940 -0.00006 0.00000 -0.00017 -0.00017 2.05923 R18 2.07110 -0.00002 0.00000 0.00043 0.00043 2.07153 R19 2.07111 -0.00010 0.00000 -0.00085 -0.00085 2.07026 R20 2.06224 -0.00023 0.00000 -0.00059 -0.00059 2.06164 R21 2.06217 -0.00020 0.00000 -0.00062 -0.00062 2.06155 R22 2.06273 -0.00018 0.00000 -0.00058 -0.00058 2.06215 A1 2.17049 -0.00022 0.00000 -0.00021 -0.00021 2.17028 A2 1.99843 0.00010 0.00000 -0.00008 -0.00008 1.99835 A3 2.11427 0.00012 0.00000 0.00028 0.00028 2.11455 A4 2.26262 -0.00029 0.00000 0.00030 0.00019 2.26281 A5 2.00683 0.00042 0.00000 0.00253 0.00242 2.00925 A6 2.01082 -0.00010 0.00000 -0.00087 -0.00098 2.00984 A7 2.04976 0.00022 0.00000 0.00141 0.00084 2.05060 A8 2.13604 -0.00048 0.00000 -0.00066 -0.00123 2.13482 A9 2.09615 0.00033 0.00000 0.00195 0.00161 2.09776 A10 2.06666 -0.00017 0.00000 -0.00090 -0.00080 2.06586 A11 2.12054 0.00009 0.00000 0.00041 0.00036 2.12090 A12 2.09598 0.00008 0.00000 0.00049 0.00044 2.09643 A13 2.12442 -0.00004 0.00000 -0.00010 -0.00011 2.12431 A14 2.07065 0.00000 0.00000 0.00013 0.00014 2.07078 A15 2.08812 0.00004 0.00000 -0.00003 -0.00003 2.08809 A16 2.08000 0.00007 0.00000 0.00051 0.00044 2.08045 A17 2.09708 -0.00002 0.00000 -0.00029 -0.00027 2.09682 A18 2.10608 -0.00005 0.00000 -0.00018 -0.00016 2.10592 A19 2.10574 -0.00009 0.00000 -0.00024 -0.00025 2.10550 A20 2.09912 0.00006 0.00000 0.00014 0.00014 2.09926 A21 2.07832 0.00003 0.00000 0.00011 0.00011 2.07843 A22 2.09312 -0.00008 0.00000 -0.00070 -0.00062 2.09249 A23 2.07956 0.00009 0.00000 0.00070 0.00063 2.08019 A24 2.11051 -0.00001 0.00000 0.00004 -0.00003 2.11048 A25 1.92864 0.00000 0.00000 0.00001 0.00001 1.92865 A26 1.95777 0.00013 0.00000 0.00115 0.00115 1.95892 A27 1.95775 -0.00013 0.00000 -0.00146 -0.00146 1.95629 A28 1.86848 -0.00006 0.00000 -0.00171 -0.00171 1.86677 A29 1.86852 0.00006 0.00000 0.00195 0.00195 1.87047 A30 1.87803 -0.00001 0.00000 0.00008 0.00009 1.87812 A31 1.89315 0.00007 0.00000 0.00027 0.00027 1.89342 A32 1.89319 -0.00006 0.00000 -0.00029 -0.00029 1.89290 A33 1.99321 0.00004 0.00000 0.00012 0.00012 1.99333 A34 1.87597 -0.00001 0.00000 -0.00016 -0.00016 1.87581 A35 1.90238 -0.00008 0.00000 -0.00039 -0.00039 1.90198 A36 1.90254 0.00004 0.00000 0.00044 0.00044 1.90298 D1 -0.04330 0.00006 0.00000 0.01280 0.01282 -0.03048 D2 -3.09788 -0.00047 0.00000 -0.01642 -0.01644 -3.11432 D3 3.09861 0.00025 0.00000 0.01608 0.01610 3.11471 D4 0.04403 -0.00028 0.00000 -0.01314 -0.01316 0.03087 D5 2.12213 -0.00009 0.00000 -0.00463 -0.00463 2.11750 D6 -2.12846 -0.00010 0.00000 -0.00483 -0.00483 -2.13330 D7 -0.00305 -0.00006 0.00000 -0.00440 -0.00440 -0.00745 D8 -1.01916 0.00009 0.00000 -0.00146 -0.00146 -1.02062 D9 1.01343 0.00009 0.00000 -0.00167 -0.00167 1.01176 D10 3.13885 0.00012 0.00000 -0.00123 -0.00123 3.13761 D11 -2.98452 -0.00123 0.00000 0.00000 0.00001 -2.98451 D12 0.10375 0.00030 0.00000 0.05839 0.05836 0.16212 D13 0.06990 -0.00068 0.00000 0.02941 0.02941 0.09931 D14 -3.12501 0.00085 0.00000 0.08780 0.08777 -3.03725 D15 3.11381 0.00090 0.00000 0.03612 0.03617 -3.13320 D16 -0.02986 0.00089 0.00000 0.03764 0.03769 0.00783 D17 0.02427 -0.00057 0.00000 -0.02078 -0.02080 0.00347 D18 -3.11940 -0.00058 0.00000 -0.01926 -0.01929 -3.13869 D19 -3.11195 -0.00091 0.00000 -0.03570 -0.03568 3.13556 D20 0.03276 -0.00105 0.00000 -0.04704 -0.04703 -0.01427 D21 -0.02505 0.00066 0.00000 0.02417 0.02419 -0.00087 D22 3.11965 0.00051 0.00000 0.01283 0.01284 3.13249 D23 -0.00910 0.00011 0.00000 0.00532 0.00533 -0.00377 D24 3.13546 0.00014 0.00000 0.00524 0.00524 3.14070 D25 3.13454 0.00012 0.00000 0.00382 0.00383 3.13837 D26 -0.00408 0.00015 0.00000 0.00374 0.00374 -0.00034 D27 -3.14023 0.00002 0.00000 -0.01126 -0.01126 3.13170 D28 -1.05673 0.00003 0.00000 -0.01266 -0.01265 -1.06939 D29 1.05941 0.00002 0.00000 -0.01277 -0.01276 1.04664 D30 -0.00075 0.00001 0.00000 -0.00971 -0.00971 -0.01047 D31 2.08275 0.00002 0.00000 -0.01111 -0.01111 2.07164 D32 -2.08430 0.00001 0.00000 -0.01122 -0.01122 -2.09552 D33 -0.00544 0.00026 0.00000 0.00688 0.00687 0.00143 D34 -3.14021 0.00002 0.00000 0.00108 0.00108 -3.13913 D35 3.13315 0.00024 0.00000 0.00696 0.00696 3.14011 D36 -0.00162 -0.00000 0.00000 0.00117 0.00117 -0.00045 D37 0.00496 -0.00018 0.00000 -0.00366 -0.00366 0.00130 D38 -3.13306 -0.00025 0.00000 -0.00737 -0.00736 -3.14042 D39 3.13969 0.00006 0.00000 0.00217 0.00217 -3.14133 D40 0.00168 -0.00001 0.00000 -0.00155 -0.00154 0.00013 D41 0.01026 -0.00028 0.00000 -0.01183 -0.01182 -0.00156 D42 -3.13450 -0.00013 0.00000 -0.00029 -0.00027 -3.13477 D43 -3.13487 -0.00021 0.00000 -0.00816 -0.00816 3.14016 D44 0.00355 -0.00006 0.00000 0.00338 0.00339 0.00694 Item Value Threshold Converged? Maximum Force 0.001111 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.134341 0.001800 NO RMS Displacement 0.028839 0.001200 NO Predicted change in Energy=-1.526232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939996 -0.385192 0.842007 2 7 0 0.404065 -0.088715 0.855976 3 6 0 1.331502 -0.157913 1.919526 4 6 0 2.612299 0.391149 1.703115 5 6 0 3.543792 0.323765 2.735406 6 6 0 3.237973 -0.261901 3.958721 7 6 0 1.971810 -0.795137 4.156544 8 6 0 1.018058 -0.748283 3.146984 9 1 0 0.031376 -1.155379 3.297773 10 1 0 1.714389 -1.254665 5.103384 11 1 0 3.981725 -0.298424 4.745241 12 1 0 4.530478 0.743844 2.573630 13 6 0 2.981520 1.038757 0.391297 14 1 0 4.005894 1.408991 0.423381 15 1 0 2.921187 0.337459 -0.449069 16 1 0 2.336210 1.892603 0.157381 17 8 0 -1.560427 -0.805165 1.800856 18 6 0 -1.622925 -0.151102 -0.494914 19 1 0 -2.059835 -1.093020 -0.829767 20 1 0 -2.441143 0.554880 -0.345821 21 1 0 -0.961486 0.230247 -1.274579 22 1 0 0.770623 0.273201 -0.008216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376442 0.000000 3 C 2.524363 1.412823 0.000000 4 C 3.736712 2.413340 1.410228 0.000000 5 C 4.918530 3.682429 2.406636 1.392065 0.000000 6 C 5.213879 4.205717 2.793520 2.430165 1.390334 7 C 4.430895 3.721640 2.412529 2.799431 2.396393 8 C 3.046101 2.461856 1.397654 2.434064 2.774530 9 H 2.750916 2.690546 2.141221 3.405267 3.852426 10 H 5.095202 4.595309 3.389162 3.882882 3.383116 11 H 6.282206 5.288668 3.876608 3.406665 2.149032 12 H 5.848019 4.546512 3.387397 2.135790 1.084521 13 C 4.196315 2.851385 2.547560 1.508837 2.514401 14 H 5.277895 3.924721 3.441804 2.148448 2.595518 15 H 4.134953 2.867171 2.895295 2.174900 3.244797 16 H 4.048529 2.854267 2.884304 2.172529 3.250495 17 O 1.216842 2.294630 2.965851 4.341930 5.310453 18 C 1.519390 2.436695 3.815522 4.802342 6.111909 19 H 2.133046 3.149787 4.464774 5.517888 6.791051 20 H 2.132630 3.154954 4.457884 5.455476 6.735490 21 H 2.204351 2.550634 3.951047 4.654513 6.032102 22 H 2.020539 1.006070 2.053445 2.516811 3.901344 6 7 8 9 10 6 C 0.000000 7 C 1.388035 0.000000 8 C 2.413194 1.389622 0.000000 9 H 3.393732 2.152335 1.077963 0.000000 10 H 2.148753 1.083484 2.137476 2.470349 0.000000 11 H 1.083105 2.152451 3.397076 4.293575 2.486659 12 H 2.144894 3.379476 3.859050 4.936936 4.280660 13 C 3.805784 4.308105 3.826553 4.686703 5.391584 14 H 3.984999 4.788756 4.582468 5.534882 5.852221 15 H 4.459619 4.836917 4.210978 4.961693 5.900929 16 H 4.461529 4.832187 4.201134 4.946161 5.895328 17 O 5.289249 4.245711 2.909274 2.212972 4.672597 18 C 6.593593 5.913794 4.538153 4.257905 6.610330 19 H 7.189377 6.419205 5.040517 4.627487 7.033717 20 H 7.172766 6.447324 5.085665 4.723782 7.087788 21 H 6.727934 6.257215 4.942301 4.879768 7.074157 22 H 4.702205 4.464238 3.325649 3.676532 5.417890 11 12 13 14 15 11 H 0.000000 12 H 2.470495 0.000000 13 C 4.663185 2.692364 0.000000 14 H 4.646970 2.311100 1.089699 0.000000 15 H 5.339471 3.448431 1.096209 1.756685 0.000000 16 H 5.343854 3.460161 1.095534 1.758545 1.768744 17 O 6.296160 6.332119 5.100607 6.146858 5.143211 18 C 7.674179 6.934065 4.837566 5.912762 4.570530 19 H 8.259089 7.641296 5.608095 6.680083 5.196324 20 H 8.240162 7.560582 5.493883 6.548700 5.367729 21 H 7.807244 6.725635 4.356160 5.380276 3.970908 22 H 5.764832 4.585187 2.373553 3.455904 2.196225 16 17 18 19 20 16 H 0.000000 17 O 5.016248 0.000000 18 C 4.502995 2.387942 0.000000 19 H 5.404962 2.693037 1.090975 0.000000 20 H 4.986564 2.689537 1.090926 1.759310 0.000000 21 H 3.960901 3.299866 1.091240 1.776306 1.776897 22 H 2.258527 3.141562 2.479108 3.248538 3.241722 21 22 21 H 0.000000 22 H 2.146095 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0682402 0.7647110 0.5630193 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.9521013711 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.09D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.47D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.009113 0.027703 0.009152 Rot= 0.999997 0.000292 -0.000685 0.002388 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.729191164 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009197 -0.000429594 -0.000085102 2 7 -0.000113786 0.000500802 -0.000009259 3 6 -0.000049820 0.000299729 0.000233399 4 6 0.000058323 -0.000359202 -0.000122310 5 6 0.000029585 -0.000038689 0.000041997 6 6 0.000027293 0.000040711 -0.000068006 7 6 -0.000152218 -0.000055625 0.000077933 8 6 0.000072890 0.000091034 -0.000190427 9 1 -0.000108615 -0.000058422 0.000007233 10 1 0.000013699 -0.000001237 0.000005939 11 1 -0.000011704 -0.000011803 0.000013174 12 1 -0.000007835 0.000005541 -0.000006414 13 6 -0.000038106 0.000066690 0.000045892 14 1 0.000016748 -0.000036959 -0.000004545 15 1 0.000012407 0.000014676 -0.000030914 16 1 -0.000033466 -0.000060388 -0.000020399 17 8 0.000231684 0.000025064 0.000113012 18 6 -0.000002535 -0.000006986 0.000047487 19 1 0.000008326 0.000005881 -0.000011463 20 1 0.000002732 0.000002727 -0.000000303 21 1 -0.000000954 -0.000002994 -0.000011860 22 1 0.000036156 0.000009042 -0.000025065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500802 RMS 0.000119805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659821 RMS 0.000125718 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 22 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.51D-04 DEPred=-1.53D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.1730D+00 4.4473D-01 Trust test= 9.87D-01 RLast= 1.48D-01 DXMaxT set to 6.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00217 0.00508 0.01308 0.01697 Eigenvalues --- 0.01868 0.01973 0.02140 0.02199 0.02251 Eigenvalues --- 0.02296 0.02349 0.02532 0.04381 0.06011 Eigenvalues --- 0.06366 0.06707 0.06876 0.12634 0.13247 Eigenvalues --- 0.14598 0.15357 0.15635 0.15692 0.15761 Eigenvalues --- 0.15850 0.16005 0.16207 0.16517 0.19618 Eigenvalues --- 0.21141 0.21791 0.22371 0.23394 0.23825 Eigenvalues --- 0.24521 0.28722 0.32040 0.32965 0.33621 Eigenvalues --- 0.34181 0.34433 0.34653 0.34756 0.35047 Eigenvalues --- 0.35471 0.35607 0.35636 0.36167 0.37281 Eigenvalues --- 0.41005 0.42234 0.43365 0.46970 0.47241 Eigenvalues --- 0.47595 0.47820 0.55846 0.899381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.22341153D-06 EMin= 1.27908102D-04 Quartic linear search produced a step of 0.01036. Iteration 1 RMS(Cart)= 0.00259826 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60110 -0.00016 -0.00000 -0.00015 -0.00015 2.60095 R2 2.29950 -0.00004 -0.00001 0.00000 -0.00001 2.29949 R3 2.87123 -0.00002 0.00000 -0.00023 -0.00023 2.87100 R4 2.66985 -0.00012 0.00000 0.00019 0.00019 2.67004 R5 1.90120 0.00004 0.00000 0.00007 0.00007 1.90126 R6 2.66494 -0.00014 -0.00001 -0.00040 -0.00041 2.66453 R7 2.64118 -0.00013 -0.00000 -0.00012 -0.00012 2.64106 R8 2.63062 0.00004 -0.00000 0.00013 0.00013 2.63075 R9 2.85129 -0.00001 -0.00000 -0.00005 -0.00005 2.85123 R10 2.62735 0.00003 0.00000 -0.00004 -0.00004 2.62731 R11 2.04945 -0.00000 -0.00000 -0.00001 -0.00001 2.04944 R12 2.62301 0.00007 0.00000 0.00019 0.00020 2.62320 R13 2.04677 0.00000 -0.00000 0.00002 0.00002 2.04679 R14 2.62601 -0.00006 -0.00000 -0.00011 -0.00011 2.62589 R15 2.04749 0.00000 -0.00000 -0.00000 -0.00000 2.04748 R16 2.03705 0.00012 -0.00000 0.00015 0.00015 2.03721 R17 2.05923 0.00000 -0.00000 0.00001 0.00001 2.05924 R18 2.07153 0.00001 0.00000 0.00006 0.00007 2.07160 R19 2.07026 -0.00002 -0.00001 -0.00009 -0.00010 2.07016 R20 2.06164 -0.00000 -0.00001 0.00005 0.00004 2.06169 R21 2.06155 -0.00000 -0.00001 -0.00004 -0.00005 2.06150 R22 2.06215 0.00001 -0.00001 0.00001 0.00000 2.06215 A1 2.17028 -0.00040 -0.00000 -0.00082 -0.00082 2.16946 A2 1.99835 0.00020 -0.00000 0.00040 0.00040 1.99875 A3 2.11455 0.00019 0.00000 0.00041 0.00042 2.11496 A4 2.26281 -0.00066 0.00000 -0.00182 -0.00182 2.26099 A5 2.00925 0.00036 0.00003 0.00112 0.00115 2.01040 A6 2.00984 0.00031 -0.00001 0.00071 0.00070 2.01053 A7 2.05060 0.00027 0.00001 0.00033 0.00033 2.05093 A8 2.13482 -0.00039 -0.00001 -0.00053 -0.00055 2.13426 A9 2.09776 0.00012 0.00002 0.00020 0.00021 2.09797 A10 2.06586 -0.00007 -0.00001 -0.00009 -0.00009 2.06576 A11 2.12090 -0.00003 0.00000 -0.00027 -0.00026 2.12064 A12 2.09643 0.00010 0.00000 0.00036 0.00036 2.09678 A13 2.12431 -0.00002 -0.00000 -0.00009 -0.00009 2.12422 A14 2.07078 -0.00000 0.00000 -0.00002 -0.00002 2.07077 A15 2.08809 0.00002 -0.00000 0.00011 0.00011 2.08820 A16 2.08045 0.00003 0.00000 0.00016 0.00016 2.08061 A17 2.09682 0.00001 -0.00000 0.00005 0.00005 2.09687 A18 2.10592 -0.00004 -0.00000 -0.00021 -0.00021 2.10570 A19 2.10550 -0.00009 -0.00000 -0.00027 -0.00028 2.10522 A20 2.09926 0.00003 0.00000 -0.00002 -0.00002 2.09924 A21 2.07843 0.00006 0.00000 0.00029 0.00029 2.07873 A22 2.09249 0.00003 -0.00001 0.00009 0.00008 2.09258 A23 2.08019 -0.00002 0.00001 0.00007 0.00008 2.08026 A24 2.11048 -0.00001 -0.00000 -0.00016 -0.00016 2.11032 A25 1.92865 -0.00001 0.00000 0.00009 0.00009 1.92874 A26 1.95892 0.00004 0.00001 0.00003 0.00004 1.95897 A27 1.95629 -0.00001 -0.00002 -0.00003 -0.00005 1.95624 A28 1.86677 -0.00003 -0.00002 -0.00013 -0.00015 1.86662 A29 1.87047 0.00005 0.00002 0.00045 0.00047 1.87094 A30 1.87812 -0.00003 0.00000 -0.00040 -0.00040 1.87772 A31 1.89342 0.00001 0.00000 0.00016 0.00016 1.89358 A32 1.89290 -0.00000 -0.00000 0.00004 0.00003 1.89294 A33 1.99333 0.00001 0.00000 -0.00013 -0.00012 1.99320 A34 1.87581 0.00000 -0.00000 0.00001 0.00001 1.87582 A35 1.90198 -0.00001 -0.00000 -0.00019 -0.00019 1.90179 A36 1.90298 -0.00000 0.00000 0.00011 0.00012 1.90310 D1 -0.03048 0.00011 0.00013 0.00036 0.00049 -0.02998 D2 -3.11432 -0.00010 -0.00017 0.00012 -0.00005 -3.11436 D3 3.11471 0.00010 0.00017 0.00066 0.00083 3.11554 D4 0.03087 -0.00011 -0.00014 0.00043 0.00029 0.03116 D5 2.11750 -0.00000 -0.00005 -0.00491 -0.00496 2.11254 D6 -2.13330 0.00000 -0.00005 -0.00479 -0.00484 -2.13813 D7 -0.00745 0.00000 -0.00005 -0.00470 -0.00475 -0.01219 D8 -1.02062 -0.00001 -0.00002 -0.00461 -0.00463 -1.02525 D9 1.01176 -0.00000 -0.00002 -0.00449 -0.00451 1.00726 D10 3.13761 -0.00000 -0.00001 -0.00441 -0.00442 3.13319 D11 -2.98451 -0.00039 0.00000 0.00000 -0.00000 -2.98451 D12 0.16212 -0.00025 0.00060 0.00041 0.00101 0.16313 D13 0.09931 -0.00017 0.00030 0.00025 0.00055 0.09986 D14 -3.03725 -0.00004 0.00091 0.00066 0.00157 -3.03568 D15 -3.13320 0.00007 0.00037 0.00036 0.00074 -3.13246 D16 0.00783 0.00008 0.00039 0.00043 0.00082 0.00865 D17 0.00347 -0.00006 -0.00022 -0.00004 -0.00025 0.00321 D18 -3.13869 -0.00006 -0.00020 0.00003 -0.00017 -3.13886 D19 3.13556 -0.00007 -0.00037 -0.00013 -0.00050 3.13506 D20 -0.01427 -0.00007 -0.00049 -0.00002 -0.00051 -0.01478 D21 -0.00087 0.00007 0.00025 0.00029 0.00054 -0.00033 D22 3.13249 0.00006 0.00013 0.00040 0.00053 3.13302 D23 -0.00377 0.00002 0.00006 -0.00018 -0.00012 -0.00389 D24 3.14070 0.00002 0.00005 0.00016 0.00021 3.14091 D25 3.13837 0.00001 0.00004 -0.00024 -0.00020 3.13817 D26 -0.00034 0.00001 0.00004 0.00009 0.00013 -0.00021 D27 3.13170 0.00000 -0.00012 -0.00380 -0.00391 3.12778 D28 -1.06939 -0.00001 -0.00013 -0.00388 -0.00401 -1.07340 D29 1.04664 -0.00004 -0.00013 -0.00440 -0.00454 1.04211 D30 -0.01047 0.00001 -0.00010 -0.00373 -0.00383 -0.01429 D31 2.07164 -0.00000 -0.00012 -0.00381 -0.00393 2.06771 D32 -2.09552 -0.00003 -0.00012 -0.00433 -0.00445 -2.09997 D33 0.00143 0.00002 0.00007 0.00014 0.00021 0.00163 D34 -3.13913 -0.00000 0.00001 0.00009 0.00010 -3.13903 D35 3.14011 0.00002 0.00007 -0.00020 -0.00013 3.13998 D36 -0.00045 -0.00000 0.00001 -0.00025 -0.00024 -0.00069 D37 0.00130 -0.00001 -0.00004 0.00012 0.00008 0.00138 D38 -3.14042 -0.00003 -0.00008 -0.00022 -0.00029 -3.14071 D39 -3.14133 0.00001 0.00002 0.00017 0.00019 -3.14114 D40 0.00013 -0.00001 -0.00002 -0.00017 -0.00019 -0.00005 D41 -0.00156 -0.00003 -0.00012 -0.00033 -0.00045 -0.00201 D42 -3.13477 -0.00003 -0.00000 -0.00044 -0.00045 -3.13522 D43 3.14016 -0.00002 -0.00008 0.00000 -0.00008 3.14008 D44 0.00694 -0.00001 0.00004 -0.00011 -0.00007 0.00687 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.009234 0.001800 NO RMS Displacement 0.002599 0.001200 NO Predicted change in Energy=-1.628922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939147 -0.383665 0.842700 2 7 0 0.404894 -0.087385 0.854583 3 6 0 1.331968 -0.156594 1.918585 4 6 0 2.613095 0.391398 1.702833 5 6 0 3.544105 0.322910 2.735580 6 6 0 3.237077 -0.262755 3.958568 7 6 0 1.970338 -0.795138 4.155726 8 6 0 1.017423 -0.747346 3.145503 9 1 0 0.030398 -1.154106 3.295516 10 1 0 1.712241 -1.254860 5.102285 11 1 0 3.980318 -0.300138 4.745545 12 1 0 4.531145 0.742382 2.574433 13 6 0 2.982926 1.039066 0.391249 14 1 0 4.006247 1.412085 0.424813 15 1 0 2.926073 0.337013 -0.448777 16 1 0 2.335367 1.890592 0.155337 17 8 0 -1.557606 -0.802204 1.803444 18 6 0 -1.624089 -0.151952 -0.493467 19 1 0 -2.057262 -1.095541 -0.828545 20 1 0 -2.445141 0.550496 -0.343470 21 1 0 -0.964773 0.232400 -1.273457 22 1 0 0.771495 0.273343 -0.010128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376361 0.000000 3 C 2.523302 1.412924 0.000000 4 C 3.736171 2.413485 1.410011 0.000000 5 C 4.917499 3.682545 2.406441 1.392134 0.000000 6 C 5.211919 4.205560 2.793249 2.430146 1.390313 7 C 4.428381 3.721434 2.412479 2.799587 2.396578 8 C 3.043572 2.461514 1.397589 2.433969 2.774457 9 H 2.747709 2.690037 2.141275 3.405224 3.852434 10 H 5.092436 4.595119 3.389210 3.883037 3.383250 11 H 6.280152 5.288525 3.876347 3.406702 2.149053 12 H 5.847305 4.546685 3.387186 2.135836 1.084515 13 C 4.196502 2.851284 2.547159 1.508808 2.514695 14 H 5.277904 3.924647 3.441493 2.148490 2.596059 15 H 4.138504 2.869705 2.896415 2.174934 3.243808 16 H 4.045634 2.850976 2.882156 2.172431 3.252127 17 O 1.216838 2.294060 2.963057 4.339303 5.306809 18 C 1.519269 2.436838 3.815270 4.803403 6.112485 19 H 2.133075 3.148256 4.462648 5.516438 6.788984 20 H 2.132528 3.156727 4.459083 5.458793 6.738206 21 H 2.204158 2.550844 3.951641 4.656685 6.034116 22 H 2.021205 1.006105 2.053999 2.517869 3.902402 6 7 8 9 10 6 C 0.000000 7 C 1.388139 0.000000 8 C 2.413041 1.389562 0.000000 9 H 3.393661 2.152252 1.078043 0.000000 10 H 2.148833 1.083482 2.137601 2.470457 0.000000 11 H 1.083115 2.152424 3.396892 4.293450 2.486550 12 H 2.144934 3.379672 3.858970 4.936938 4.280798 13 C 3.805929 4.308239 3.826276 4.686384 5.391716 14 H 3.985491 4.789203 4.582397 5.534768 5.852675 15 H 4.458826 4.837007 4.211606 4.962671 5.900994 16 H 4.462572 4.832132 4.199617 4.944067 5.895290 17 O 5.284368 4.240244 2.904291 2.207232 4.666814 18 C 6.592710 5.911733 4.535876 4.254178 6.607567 19 H 7.186098 6.415198 5.036664 4.622731 7.029174 20 H 7.173319 6.445925 5.083962 4.719765 7.085152 21 H 6.728656 6.256736 4.941276 4.877323 7.073078 22 H 4.702876 4.464663 3.325702 3.676156 5.418226 11 12 13 14 15 11 H 0.000000 12 H 2.470624 0.000000 13 C 4.663492 2.692823 0.000000 14 H 4.647699 2.311901 1.089704 0.000000 15 H 5.338386 3.446792 1.096245 1.756620 0.000000 16 H 5.345574 3.462925 1.095483 1.758814 1.768473 17 O 6.290996 6.328748 5.099118 6.144929 5.145259 18 C 7.673237 6.935326 4.840024 5.915245 4.576577 19 H 8.255635 7.639720 5.607846 6.680212 5.199045 20 H 8.240641 7.564360 5.499311 6.553854 5.376487 21 H 7.808067 6.728407 4.359620 5.383941 3.978659 22 H 5.765575 4.586385 2.374419 3.456809 2.199699 16 17 18 19 20 16 H 0.000000 17 O 5.012249 0.000000 18 C 4.502247 2.388105 0.000000 19 H 5.401871 2.695008 1.090997 0.000000 20 H 4.989782 2.688262 1.090899 1.759314 0.000000 21 H 3.960048 3.299875 1.091241 1.776205 1.776950 22 H 2.255786 3.141744 2.480587 3.247385 3.245717 21 22 21 H 0.000000 22 H 2.147627 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0681323 0.7651923 0.5632814 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.0222045755 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.09D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.47D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000295 0.001172 0.000239 Rot= 1.000000 0.000053 -0.000047 0.000152 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(RB3LYP) = -479.729192853 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078852 -0.000406948 -0.000113720 2 7 -0.000081966 0.000497983 0.000106975 3 6 -0.000115420 0.000193126 0.000106703 4 6 0.000122393 -0.000303261 -0.000114782 5 6 -0.000006107 0.000001265 0.000009336 6 6 0.000006681 0.000002350 -0.000010192 7 6 -0.000007425 -0.000007182 0.000008953 8 6 0.000003631 0.000014181 -0.000011259 9 1 -0.000001504 -0.000008087 0.000000612 10 1 0.000001093 0.000002840 -0.000000687 11 1 -0.000001048 0.000000184 0.000002448 12 1 0.000000474 0.000000676 -0.000002246 13 6 -0.000005001 0.000016614 0.000012351 14 1 0.000002474 -0.000009030 -0.000003166 15 1 0.000005981 -0.000004456 -0.000007220 16 1 -0.000001046 -0.000005434 0.000000322 17 8 0.000000188 0.000014150 0.000011182 18 6 -0.000010734 0.000001786 0.000018080 19 1 0.000003783 -0.000001186 -0.000003824 20 1 0.000002047 0.000003074 -0.000000819 21 1 0.000002067 0.000001186 -0.000008142 22 1 0.000000586 -0.000003832 -0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497983 RMS 0.000098128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358451 RMS 0.000053105 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 22 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.69D-06 DEPred=-1.63D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.1730D+00 4.7405D-02 Trust test= 1.04D+00 RLast= 1.58D-02 DXMaxT set to 6.97D-01 ITU= 1 1 0 Eigenvalues --- 0.00013 0.00216 0.00507 0.01306 0.01699 Eigenvalues --- 0.01867 0.01980 0.02142 0.02198 0.02251 Eigenvalues --- 0.02300 0.02349 0.02532 0.04383 0.06013 Eigenvalues --- 0.06368 0.06693 0.06872 0.12635 0.13261 Eigenvalues --- 0.14598 0.15348 0.15634 0.15666 0.15760 Eigenvalues --- 0.15845 0.16006 0.16201 0.16517 0.19598 Eigenvalues --- 0.21169 0.21779 0.22366 0.23380 0.23820 Eigenvalues --- 0.24526 0.28571 0.32041 0.32974 0.33563 Eigenvalues --- 0.34185 0.34433 0.34653 0.34766 0.35044 Eigenvalues --- 0.35471 0.35608 0.35638 0.36166 0.37324 Eigenvalues --- 0.40637 0.42266 0.43094 0.46979 0.47239 Eigenvalues --- 0.47578 0.47871 0.55411 0.899861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.36214026D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38987 -0.38987 Iteration 1 RMS(Cart)= 0.00100766 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60095 0.00001 -0.00006 0.00009 0.00003 2.60098 R2 2.29949 0.00000 -0.00000 0.00000 0.00000 2.29949 R3 2.87100 -0.00000 -0.00009 0.00006 -0.00003 2.87098 R4 2.67004 0.00000 0.00007 -0.00006 0.00002 2.67006 R5 1.90126 -0.00000 0.00003 -0.00003 0.00000 1.90126 R6 2.66453 0.00001 -0.00016 0.00017 0.00001 2.66454 R7 2.64106 -0.00001 -0.00005 0.00004 -0.00001 2.64105 R8 2.63075 -0.00000 0.00005 -0.00005 -0.00000 2.63075 R9 2.85123 -0.00000 -0.00002 0.00002 -0.00000 2.85123 R10 2.62731 -0.00001 -0.00002 0.00000 -0.00002 2.62730 R11 2.04944 0.00000 -0.00001 0.00001 0.00000 2.04944 R12 2.62320 0.00000 0.00008 -0.00007 0.00001 2.62321 R13 2.04679 0.00000 0.00001 -0.00000 0.00000 2.04679 R14 2.62589 0.00000 -0.00004 0.00005 0.00000 2.62590 R15 2.04748 -0.00000 -0.00000 -0.00001 -0.00001 2.04748 R16 2.03721 0.00000 0.00006 -0.00005 0.00001 2.03721 R17 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 R18 2.07160 0.00001 0.00003 0.00001 0.00003 2.07164 R19 2.07016 -0.00000 -0.00004 0.00002 -0.00002 2.07014 R20 2.06169 0.00000 0.00002 0.00002 0.00004 2.06173 R21 2.06150 0.00000 -0.00002 -0.00001 -0.00003 2.06147 R22 2.06215 0.00001 0.00000 0.00002 0.00002 2.06217 A1 2.16946 -0.00001 -0.00032 0.00028 -0.00004 2.16942 A2 1.99875 0.00001 0.00016 -0.00011 0.00005 1.99880 A3 2.11496 0.00000 0.00016 -0.00017 -0.00001 2.11496 A4 2.26099 -0.00002 -0.00071 0.00064 -0.00007 2.26092 A5 2.01040 0.00002 0.00045 -0.00038 0.00007 2.01047 A6 2.01053 0.00001 0.00027 -0.00021 0.00006 2.01059 A7 2.05093 0.00002 0.00013 -0.00008 0.00005 2.05098 A8 2.13426 -0.00002 -0.00021 0.00019 -0.00002 2.13424 A9 2.09797 -0.00001 0.00008 -0.00011 -0.00002 2.09795 A10 2.06576 -0.00000 -0.00004 0.00004 0.00001 2.06577 A11 2.12064 0.00000 -0.00010 0.00011 0.00001 2.12064 A12 2.09678 -0.00000 0.00014 -0.00015 -0.00001 2.09677 A13 2.12422 0.00000 -0.00003 0.00004 0.00001 2.12422 A14 2.07077 -0.00000 -0.00001 -0.00002 -0.00002 2.07074 A15 2.08820 0.00000 0.00004 -0.00002 0.00002 2.08821 A16 2.08061 0.00000 0.00006 -0.00006 -0.00000 2.08061 A17 2.09687 0.00000 0.00002 -0.00000 0.00002 2.09689 A18 2.10570 -0.00000 -0.00008 0.00007 -0.00002 2.10569 A19 2.10522 -0.00000 -0.00011 0.00009 -0.00002 2.10520 A20 2.09924 0.00000 -0.00001 0.00000 -0.00000 2.09924 A21 2.07873 0.00000 0.00011 -0.00009 0.00002 2.07875 A22 2.09258 0.00001 0.00003 -0.00001 0.00003 2.09260 A23 2.08026 -0.00000 0.00003 -0.00002 0.00001 2.08027 A24 2.11032 -0.00001 -0.00006 0.00002 -0.00004 2.11028 A25 1.92874 -0.00000 0.00003 -0.00004 -0.00000 1.92873 A26 1.95897 0.00000 0.00002 0.00000 0.00002 1.95899 A27 1.95624 -0.00000 -0.00002 0.00002 -0.00000 1.95624 A28 1.86662 -0.00001 -0.00006 -0.00004 -0.00010 1.86652 A29 1.87094 0.00001 0.00018 -0.00010 0.00008 1.87102 A30 1.87772 -0.00000 -0.00016 0.00016 0.00001 1.87773 A31 1.89358 0.00000 0.00006 -0.00005 0.00002 1.89360 A32 1.89294 -0.00000 0.00001 -0.00002 -0.00000 1.89293 A33 1.99320 0.00000 -0.00005 0.00008 0.00003 1.99324 A34 1.87582 0.00000 0.00000 0.00002 0.00002 1.87584 A35 1.90179 -0.00000 -0.00007 -0.00005 -0.00013 1.90167 A36 1.90310 -0.00000 0.00005 0.00002 0.00006 1.90316 D1 -0.02998 0.00011 0.00019 0.00096 0.00116 -0.02883 D2 -3.11436 -0.00009 -0.00002 -0.00002 -0.00004 -3.11440 D3 3.11554 0.00010 0.00032 0.00075 0.00108 3.11662 D4 0.03116 -0.00010 0.00011 -0.00023 -0.00012 0.03104 D5 2.11254 0.00000 -0.00193 -0.00123 -0.00316 2.10938 D6 -2.13813 0.00001 -0.00189 -0.00124 -0.00313 -2.14126 D7 -0.01219 0.00000 -0.00185 -0.00118 -0.00303 -0.01523 D8 -1.02525 -0.00001 -0.00180 -0.00143 -0.00324 -1.02849 D9 1.00726 -0.00000 -0.00176 -0.00145 -0.00321 1.00405 D10 3.13319 -0.00000 -0.00172 -0.00139 -0.00311 3.13009 D11 -2.98451 -0.00036 -0.00000 0.00000 -0.00000 -2.98451 D12 0.16313 -0.00024 0.00040 -0.00036 0.00004 0.16317 D13 0.09986 -0.00016 0.00022 0.00098 0.00120 0.10106 D14 -3.03568 -0.00003 0.00061 0.00062 0.00123 -3.03445 D15 -3.13246 0.00006 0.00029 -0.00035 -0.00007 -3.13253 D16 0.00865 0.00007 0.00032 -0.00027 0.00005 0.00870 D17 0.00321 -0.00006 -0.00010 -0.00000 -0.00010 0.00311 D18 -3.13886 -0.00005 -0.00007 0.00008 0.00001 -3.13884 D19 3.13506 -0.00007 -0.00019 0.00021 0.00001 3.13507 D20 -0.01478 -0.00007 -0.00020 0.00028 0.00008 -0.01469 D21 -0.00033 0.00006 0.00021 -0.00016 0.00005 -0.00028 D22 3.13302 0.00005 0.00021 -0.00009 0.00012 3.13314 D23 -0.00389 0.00002 -0.00005 0.00014 0.00009 -0.00380 D24 3.14091 0.00002 0.00008 -0.00001 0.00007 3.14098 D25 3.13817 0.00002 -0.00008 0.00006 -0.00002 3.13815 D26 -0.00021 0.00001 0.00005 -0.00010 -0.00004 -0.00026 D27 3.12778 0.00000 -0.00153 0.00136 -0.00016 3.12762 D28 -1.07340 -0.00001 -0.00156 0.00129 -0.00028 -1.07368 D29 1.04211 -0.00000 -0.00177 0.00151 -0.00026 1.04185 D30 -0.01429 0.00001 -0.00149 0.00144 -0.00005 -0.01434 D31 2.06771 0.00000 -0.00153 0.00137 -0.00016 2.06755 D32 -2.09997 0.00000 -0.00174 0.00159 -0.00014 -2.10011 D33 0.00163 0.00001 0.00008 -0.00011 -0.00003 0.00160 D34 -3.13903 -0.00000 0.00004 -0.00002 0.00002 -3.13901 D35 3.13998 0.00002 -0.00005 0.00004 -0.00001 3.13997 D36 -0.00069 0.00000 -0.00009 0.00014 0.00004 -0.00064 D37 0.00138 -0.00001 0.00003 -0.00005 -0.00002 0.00136 D38 -3.14071 -0.00002 -0.00011 0.00012 0.00001 -3.14071 D39 -3.14114 0.00000 0.00007 -0.00015 -0.00007 -3.14121 D40 -0.00005 -0.00000 -0.00007 0.00003 -0.00004 -0.00009 D41 -0.00201 -0.00002 -0.00018 0.00019 0.00001 -0.00200 D42 -3.13522 -0.00002 -0.00017 0.00011 -0.00006 -3.13528 D43 3.14008 -0.00002 -0.00003 0.00001 -0.00002 3.14006 D44 0.00687 -0.00001 -0.00003 -0.00006 -0.00009 0.00678 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004657 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-2.238210D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939358 -0.382777 0.842963 2 7 0 0.404769 -0.086790 0.854654 3 6 0 1.331927 -0.156304 1.918574 4 6 0 2.613188 0.391383 1.702810 5 6 0 3.544211 0.322638 2.735529 6 6 0 3.237120 -0.263081 3.958466 7 6 0 1.970278 -0.795233 4.155627 8 6 0 1.017335 -0.747118 3.145443 9 1 0 0.030254 -1.153754 3.295464 10 1 0 1.712131 -1.254986 5.102153 11 1 0 3.980361 -0.300656 4.745437 12 1 0 4.531321 0.741941 2.574366 13 6 0 2.983108 1.039134 0.391295 14 1 0 4.006474 1.412024 0.424909 15 1 0 2.926295 0.337144 -0.448809 16 1 0 2.335598 1.890694 0.155419 17 8 0 -1.557960 -0.800148 1.804124 18 6 0 -1.624201 -0.152250 -0.493443 19 1 0 -2.054798 -1.096812 -0.829169 20 1 0 -2.447094 0.548041 -0.343571 21 1 0 -0.965467 0.234008 -1.272997 22 1 0 0.771600 0.272901 -0.010392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376379 0.000000 3 C 2.523284 1.412933 0.000000 4 C 3.736207 2.413532 1.410016 0.000000 5 C 4.917500 3.682583 2.406450 1.392134 0.000000 6 C 5.211875 4.205585 2.793263 2.430144 1.390305 7 C 4.428300 3.721442 2.412494 2.799589 2.396576 8 C 3.043485 2.461500 1.397582 2.433952 2.774439 9 H 2.747601 2.690023 2.141280 3.405222 3.852422 10 H 5.092331 4.595120 3.389223 3.883036 3.383242 11 H 6.280101 5.288553 3.876363 3.406707 2.149058 12 H 5.847313 4.546717 3.387186 2.135821 1.084515 13 C 4.196614 2.851358 2.547166 1.508806 2.514684 14 H 5.278004 3.924717 3.441496 2.148484 2.596038 15 H 4.138868 2.869987 2.896550 2.174958 3.243769 16 H 4.045581 2.850873 2.882061 2.172421 3.252156 17 O 1.216840 2.294053 2.962951 4.339181 5.306629 18 C 1.519255 2.436877 3.815303 4.803596 6.112632 19 H 2.133091 3.147200 4.461452 5.515046 6.787548 20 H 2.132500 3.157828 4.460314 5.460648 6.739985 21 H 2.204177 2.550952 3.951770 4.656927 6.034346 22 H 2.021263 1.006105 2.054043 2.518044 3.902554 6 7 8 9 10 6 C 0.000000 7 C 1.388144 0.000000 8 C 2.413036 1.389564 0.000000 9 H 3.393649 2.152234 1.078048 0.000000 10 H 2.148833 1.083478 2.137612 2.470442 0.000000 11 H 1.083117 2.152421 3.396886 4.293430 2.486536 12 H 2.144938 3.379679 3.858954 4.936926 4.280801 13 C 3.805916 4.308239 3.826264 4.686395 5.391712 14 H 3.985463 4.789189 4.582374 5.534765 5.852654 15 H 4.458806 4.837052 4.211698 4.962802 5.901038 16 H 4.462585 4.832115 4.199538 4.944002 5.895269 17 O 5.284167 4.240054 2.904151 2.207160 4.666623 18 C 6.592740 5.911646 4.535754 4.253945 6.607407 19 H 7.184772 6.414076 5.035655 4.622043 7.028183 20 H 7.174659 6.446731 5.084577 4.719739 7.085617 21 H 6.728822 6.256828 4.941328 4.877312 7.073130 22 H 4.702967 4.464689 3.325675 3.676087 5.418224 11 12 13 14 15 11 H 0.000000 12 H 2.470650 0.000000 13 C 4.663486 2.692784 0.000000 14 H 4.647678 2.311848 1.089704 0.000000 15 H 5.338355 3.446673 1.096262 1.756569 0.000000 16 H 5.345608 3.462967 1.095473 1.758857 1.768483 17 O 6.290772 6.328559 5.099054 6.144825 5.145647 18 C 7.673265 6.935523 4.840399 5.915643 4.576955 19 H 8.254286 7.638195 5.606451 6.678771 5.197325 20 H 8.241994 7.566388 5.501663 6.556338 5.378556 21 H 7.808241 6.728661 4.359970 5.384311 3.979414 22 H 5.765676 4.586553 2.374707 3.457094 2.199783 16 17 18 19 20 16 H 0.000000 17 O 5.011852 0.000000 18 C 4.502739 2.388090 0.000000 19 H 5.400943 2.696125 1.091018 0.000000 20 H 4.992580 2.687149 1.090882 1.759330 0.000000 21 H 3.960052 3.299879 1.091252 1.776149 1.776983 22 H 2.256289 3.141776 2.480717 3.245772 3.247568 21 22 21 H 0.000000 22 H 2.147810 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0681355 0.7651849 0.5632875 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.0217768702 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.09D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.47D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000202 0.000680 0.000207 Rot= 1.000000 0.000034 -0.000024 0.000101 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.729192877 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085535 -0.000369955 -0.000097421 2 7 -0.000086531 0.000467388 0.000104921 3 6 -0.000107949 0.000198408 0.000103951 4 6 0.000110015 -0.000292985 -0.000115397 5 6 -0.000001455 -0.000002523 0.000001934 6 6 0.000001180 0.000001821 -0.000000427 7 6 -0.000001292 -0.000001249 0.000001053 8 6 -0.000000457 0.000002169 -0.000001746 9 1 0.000000296 0.000000316 0.000001523 10 1 -0.000000387 0.000000585 0.000000028 11 1 -0.000000478 0.000000192 0.000000007 12 1 0.000000658 -0.000000323 -0.000000315 13 6 -0.000000853 0.000002841 0.000002737 14 1 0.000001098 -0.000002753 -0.000000450 15 1 -0.000000327 -0.000000925 -0.000000975 16 1 -0.000000315 -0.000002773 -0.000000347 17 8 -0.000000151 -0.000000252 0.000001567 18 6 -0.000005026 -0.000000484 0.000002444 19 1 0.000001298 -0.000000386 -0.000001195 20 1 0.000002971 0.000000793 0.000000324 21 1 0.000002035 0.000000454 -0.000001025 22 1 0.000000136 -0.000000360 -0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467388 RMS 0.000092428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356388 RMS 0.000052516 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 22 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.44D-08 DEPred=-2.24D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 8.08D-03 DXMaxT set to 6.97D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00013 0.00220 0.00498 0.01318 0.01698 Eigenvalues --- 0.01866 0.01966 0.02139 0.02203 0.02251 Eigenvalues --- 0.02301 0.02349 0.02531 0.04357 0.06019 Eigenvalues --- 0.06397 0.06565 0.06868 0.12637 0.13259 Eigenvalues --- 0.14594 0.15328 0.15568 0.15640 0.15758 Eigenvalues --- 0.15849 0.16007 0.16218 0.16522 0.19587 Eigenvalues --- 0.21156 0.21761 0.22371 0.23407 0.23788 Eigenvalues --- 0.24526 0.28557 0.32033 0.32943 0.33476 Eigenvalues --- 0.34188 0.34449 0.34649 0.34733 0.35045 Eigenvalues --- 0.35470 0.35608 0.35636 0.36169 0.37330 Eigenvalues --- 0.41162 0.42291 0.43264 0.46937 0.47228 Eigenvalues --- 0.47606 0.47908 0.55131 0.899771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.66750087D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.94813 0.03000 0.02188 Iteration 1 RMS(Cart)= 0.00009623 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60098 -0.00000 0.00000 -0.00001 -0.00001 2.60097 R2 2.29949 0.00000 0.00000 0.00000 0.00000 2.29950 R3 2.87098 -0.00000 0.00001 -0.00001 -0.00000 2.87097 R4 2.67006 -0.00000 -0.00001 0.00000 -0.00000 2.67005 R5 1.90126 0.00000 -0.00000 0.00000 0.00000 1.90126 R6 2.66454 0.00000 0.00001 -0.00000 0.00000 2.66455 R7 2.64105 -0.00000 0.00000 -0.00001 -0.00000 2.64104 R8 2.63075 0.00000 -0.00000 0.00000 -0.00000 2.63075 R9 2.85123 -0.00000 0.00000 -0.00001 -0.00001 2.85122 R10 2.62730 -0.00000 0.00000 -0.00000 -0.00000 2.62729 R11 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R12 2.62321 0.00000 -0.00000 0.00001 0.00000 2.62321 R13 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R14 2.62590 0.00000 0.00000 -0.00000 0.00000 2.62590 R15 2.04748 -0.00000 0.00000 -0.00000 -0.00000 2.04748 R16 2.03721 -0.00000 -0.00000 0.00000 -0.00000 2.03721 R17 2.05924 0.00000 -0.00000 -0.00000 -0.00000 2.05924 R18 2.07164 0.00000 -0.00000 0.00001 0.00000 2.07164 R19 2.07014 -0.00000 0.00000 -0.00001 -0.00000 2.07014 R20 2.06173 0.00000 -0.00000 0.00000 -0.00000 2.06172 R21 2.06147 -0.00000 0.00000 -0.00001 -0.00000 2.06146 R22 2.06217 0.00000 -0.00000 0.00001 0.00001 2.06217 A1 2.16942 0.00000 0.00002 -0.00002 -0.00000 2.16942 A2 1.99880 -0.00000 -0.00001 0.00000 -0.00001 1.99879 A3 2.11496 0.00000 -0.00001 0.00002 0.00001 2.11497 A4 2.26092 0.00000 0.00004 -0.00005 -0.00001 2.26091 A5 2.01047 0.00001 -0.00003 0.00003 0.00000 2.01047 A6 2.01059 -0.00000 -0.00002 0.00002 0.00000 2.01059 A7 2.05098 -0.00000 -0.00001 0.00001 -0.00000 2.05098 A8 2.13424 0.00000 0.00001 -0.00001 0.00000 2.13424 A9 2.09795 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A10 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 A11 2.12064 -0.00000 0.00001 -0.00001 -0.00001 2.12064 A12 2.09677 0.00000 -0.00001 0.00002 0.00001 2.09678 A13 2.12422 0.00000 0.00000 0.00000 0.00000 2.12423 A14 2.07074 -0.00000 0.00000 -0.00000 -0.00000 2.07074 A15 2.08821 -0.00000 -0.00000 0.00000 -0.00000 2.08821 A16 2.08061 -0.00000 -0.00000 0.00000 -0.00000 2.08061 A17 2.09689 0.00000 -0.00000 0.00000 -0.00000 2.09689 A18 2.10569 0.00000 0.00001 -0.00000 0.00000 2.10569 A19 2.10520 -0.00000 0.00001 -0.00001 -0.00000 2.10520 A20 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A21 2.07875 0.00000 -0.00001 0.00001 -0.00000 2.07875 A22 2.09260 0.00000 -0.00000 0.00001 0.00000 2.09261 A23 2.08027 0.00000 -0.00000 0.00001 0.00001 2.08028 A24 2.11028 -0.00000 0.00001 -0.00002 -0.00001 2.11026 A25 1.92873 -0.00000 -0.00000 0.00000 0.00000 1.92874 A26 1.95899 0.00000 -0.00000 -0.00000 -0.00000 1.95898 A27 1.95624 -0.00000 0.00000 -0.00001 -0.00001 1.95624 A28 1.86652 -0.00000 0.00001 -0.00002 -0.00001 1.86651 A29 1.87102 0.00000 -0.00001 0.00004 0.00002 1.87104 A30 1.87773 -0.00000 0.00001 -0.00002 -0.00001 1.87772 A31 1.89360 0.00000 -0.00000 0.00002 0.00002 1.89361 A32 1.89293 -0.00000 -0.00000 -0.00000 -0.00000 1.89293 A33 1.99324 -0.00000 0.00000 -0.00002 -0.00002 1.99321 A34 1.87584 0.00000 -0.00000 0.00003 0.00003 1.87587 A35 1.90167 -0.00000 0.00001 -0.00001 -0.00000 1.90167 A36 1.90316 0.00000 -0.00001 -0.00001 -0.00001 1.90314 D1 -0.02883 0.00010 -0.00007 0.00003 -0.00004 -0.02887 D2 -3.11440 -0.00010 0.00000 -0.00004 -0.00003 -3.11444 D3 3.11662 0.00010 -0.00007 0.00001 -0.00006 3.11655 D4 0.03104 -0.00010 -0.00000 -0.00006 -0.00006 0.03098 D5 2.10938 -0.00000 0.00027 0.00000 0.00028 2.10966 D6 -2.14126 0.00000 0.00027 0.00005 0.00032 -2.14095 D7 -0.01523 -0.00000 0.00026 0.00002 0.00028 -0.01495 D8 -1.02849 -0.00000 0.00027 -0.00002 0.00025 -1.02824 D9 1.00405 0.00000 0.00026 0.00003 0.00029 1.00434 D10 3.13009 -0.00000 0.00026 -0.00000 0.00026 3.13034 D11 -2.98451 -0.00036 0.00000 0.00000 -0.00000 -2.98451 D12 0.16317 -0.00024 -0.00002 0.00000 -0.00002 0.16314 D13 0.10106 -0.00016 -0.00007 0.00007 -0.00000 0.10106 D14 -3.03445 -0.00004 -0.00010 0.00007 -0.00002 -3.03447 D15 -3.13253 0.00006 -0.00001 -0.00000 -0.00002 -3.13255 D16 0.00870 0.00007 -0.00002 0.00001 -0.00001 0.00869 D17 0.00311 -0.00005 0.00001 -0.00001 0.00000 0.00311 D18 -3.13884 -0.00005 0.00000 0.00001 0.00001 -3.13884 D19 3.13507 -0.00007 0.00001 0.00001 0.00002 3.13509 D20 -0.01469 -0.00007 0.00001 0.00002 0.00002 -0.01467 D21 -0.00028 0.00006 -0.00001 0.00001 -0.00000 -0.00028 D22 3.13314 0.00005 -0.00002 0.00002 0.00000 3.13315 D23 -0.00380 0.00002 -0.00000 -0.00001 -0.00001 -0.00381 D24 3.14098 0.00001 -0.00001 0.00001 -0.00000 3.14098 D25 3.13815 0.00002 0.00001 -0.00002 -0.00002 3.13813 D26 -0.00026 0.00001 -0.00000 -0.00001 -0.00001 -0.00026 D27 3.12762 -0.00000 0.00009 0.00002 0.00012 3.12773 D28 -1.07368 -0.00000 0.00010 0.00001 0.00011 -1.07357 D29 1.04185 -0.00000 0.00011 -0.00002 0.00009 1.04194 D30 -0.01434 0.00000 0.00009 0.00004 0.00012 -0.01422 D31 2.06755 0.00000 0.00009 0.00002 0.00011 2.06766 D32 -2.10011 0.00000 0.00010 -0.00001 0.00010 -2.10002 D33 0.00160 0.00001 -0.00000 0.00002 0.00002 0.00162 D34 -3.13901 -0.00000 -0.00000 0.00001 0.00001 -3.13900 D35 3.13997 0.00002 0.00000 0.00000 0.00001 3.13998 D36 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D37 0.00136 -0.00001 -0.00000 -0.00002 -0.00002 0.00134 D38 -3.14071 -0.00002 0.00001 -0.00001 -0.00001 -3.14071 D39 -3.14121 0.00000 -0.00000 -0.00001 -0.00001 -3.14122 D40 -0.00009 -0.00000 0.00001 -0.00001 -0.00000 -0.00009 D41 -0.00200 -0.00002 0.00001 0.00000 0.00001 -0.00199 D42 -3.13528 -0.00002 0.00001 -0.00001 0.00001 -3.13527 D43 3.14006 -0.00002 0.00000 -0.00000 0.00000 3.14006 D44 0.00678 -0.00001 0.00001 -0.00001 -0.00000 0.00678 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-6.370416D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3764 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2168 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5193 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4129 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0061 -DE/DX = 0.0 ! ! R6 R(3,4) 1.41 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3976 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3921 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5088 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3903 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3881 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0831 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3896 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0835 -DE/DX = 0.0 ! ! R16 R(8,9) 1.078 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0897 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0955 -DE/DX = 0.0 ! ! R20 R(18,19) 1.091 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0909 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,17) 124.2987 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.5227 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.1782 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.5412 -DE/DX = 0.0 ! ! A5 A(1,2,22) 115.1912 -DE/DX = 0.0 ! ! A6 A(3,2,22) 115.1983 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.283 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.2038 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.3599 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.5039 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.1362 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.7091 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.6448 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6459 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.2102 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.1428 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.6469 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.6192 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.2773 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.1034 -DE/DX = 0.0 ! ! A22 A(3,8,7) 119.8974 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.1909 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.91 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.5083 -DE/DX = 0.0 ! ! A26 A(4,13,15) 112.2416 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.0844 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.9437 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.2016 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.5858 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.4952 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.457 -DE/DX = 0.0 ! ! A33 A(1,18,21) 114.204 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4777 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.9574 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.0429 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -1.6518 -DE/DX = 0.0001 ! ! D2 D(17,1,2,22) -178.4423 -DE/DX = -0.0001 ! ! D3 D(18,1,2,3) 178.5689 -DE/DX = 0.0001 ! ! D4 D(18,1,2,22) 1.7784 -DE/DX = -0.0001 ! ! D5 D(2,1,18,19) 120.8587 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -122.6854 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -0.8724 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -58.9282 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 57.5278 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 179.3407 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -171.0 -DE/DX = -0.0004 ! ! D12 D(1,2,3,8) 9.3487 -DE/DX = -0.0002 ! ! D13 D(22,2,3,4) 5.7903 -DE/DX = -0.0002 ! ! D14 D(22,2,3,8) -173.861 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -179.4808 -DE/DX = 0.0001 ! ! D16 D(2,3,4,13) 0.4985 -DE/DX = 0.0001 ! ! D17 D(8,3,4,5) 0.1781 -DE/DX = -0.0001 ! ! D18 D(8,3,4,13) -179.8426 -DE/DX = -0.0001 ! ! D19 D(2,3,8,7) 179.6263 -DE/DX = -0.0001 ! ! D20 D(2,3,8,9) -0.8419 -DE/DX = -0.0001 ! ! D21 D(4,3,8,7) -0.0158 -DE/DX = 0.0001 ! ! D22 D(4,3,8,9) 179.516 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2178 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.965 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 179.8025 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) -0.0146 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) 179.1993 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -61.5174 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 59.6934 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -0.8217 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 118.4616 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -120.3276 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.0919 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) -179.8523 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 179.9073 -DE/DX = 0.0 ! ! D36 D(12,5,6,11) -0.0369 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.078 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) -179.9492 -DE/DX = 0.0 ! ! D39 D(11,6,7,8) -179.9781 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) -0.0053 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.1146 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) -179.6382 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 179.9122 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.3886 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02648111 RMS(Int)= 0.01152159 Iteration 2 RMS(Cart)= 0.00061967 RMS(Int)= 0.01151563 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.01151563 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01151563 Iteration 1 RMS(Cart)= 0.01456389 RMS(Int)= 0.00631109 Iteration 2 RMS(Cart)= 0.00800485 RMS(Int)= 0.00704800 Iteration 3 RMS(Cart)= 0.00439276 RMS(Int)= 0.00796497 Iteration 4 RMS(Cart)= 0.00240817 RMS(Int)= 0.00857294 Iteration 5 RMS(Cart)= 0.00131942 RMS(Int)= 0.00893062 Iteration 6 RMS(Cart)= 0.00072266 RMS(Int)= 0.00913292 Iteration 7 RMS(Cart)= 0.00039574 RMS(Int)= 0.00924549 Iteration 8 RMS(Cart)= 0.00021669 RMS(Int)= 0.00930763 Iteration 9 RMS(Cart)= 0.00011864 RMS(Int)= 0.00934181 Iteration 10 RMS(Cart)= 0.00006496 RMS(Int)= 0.00936056 Iteration 11 RMS(Cart)= 0.00003556 RMS(Int)= 0.00937085 Iteration 12 RMS(Cart)= 0.00001947 RMS(Int)= 0.00937648 Iteration 13 RMS(Cart)= 0.00001066 RMS(Int)= 0.00937956 Iteration 14 RMS(Cart)= 0.00000584 RMS(Int)= 0.00938125 Iteration 15 RMS(Cart)= 0.00000320 RMS(Int)= 0.00938218 Iteration 16 RMS(Cart)= 0.00000175 RMS(Int)= 0.00938269 Iteration 17 RMS(Cart)= 0.00000096 RMS(Int)= 0.00938296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937306 -0.359413 0.848178 2 7 0 0.426010 -0.168169 0.831673 3 6 0 1.352844 -0.227039 1.896519 4 6 0 2.611506 0.377557 1.698906 5 6 0 3.530438 0.350214 2.744392 6 6 0 3.229317 -0.239791 3.966637 7 6 0 1.978715 -0.812883 4.152063 8 6 0 1.038260 -0.806210 3.129053 9 1 0 0.061363 -1.239114 3.272322 10 1 0 1.722430 -1.269751 5.100490 11 1 0 3.962248 -0.243442 4.764170 12 1 0 4.502051 0.808401 2.594817 13 6 0 2.971320 1.039584 0.391708 14 1 0 3.976778 1.457275 0.439292 15 1 0 2.957525 0.334780 -0.447946 16 1 0 2.290298 1.861579 0.145177 17 8 0 -1.571359 -0.693921 1.831770 18 6 0 -1.623249 -0.123171 -0.486665 19 1 0 -2.130866 -1.042855 -0.782528 20 1 0 -2.387314 0.644047 -0.351342 21 1 0 -0.948680 0.183305 -1.288220 22 1 0 0.794760 0.169017 -0.041613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376764 0.000000 3 C 2.522168 1.412935 0.000000 4 C 3.723028 2.413774 1.410255 0.000000 5 C 4.905093 3.683027 2.407078 1.392201 0.000000 6 C 5.205751 4.206145 2.794047 2.430105 1.390202 7 C 4.429952 3.721766 2.412966 2.799206 2.396284 8 C 3.050390 2.461686 1.397691 2.433460 2.774208 9 H 2.765445 2.690104 2.141274 3.404776 3.852162 10 H 5.097555 4.595322 3.389583 3.882636 3.382954 11 H 6.273283 5.289157 3.877200 3.406756 2.149044 12 H 5.831050 4.547140 3.387811 2.135988 1.084593 13 C 4.176472 2.851463 2.547206 1.508812 2.514551 14 H 5.255071 3.924792 3.441723 2.148577 2.595821 15 H 4.163118 2.880790 2.896059 2.174978 3.243376 16 H 3.980508 2.840197 2.882420 2.172457 3.252398 17 O 1.217116 2.294796 2.961948 4.319963 5.286911 18 C 1.519255 2.437109 3.814117 4.791722 6.101173 19 H 2.133279 3.147751 4.469797 5.537615 6.813968 20 H 2.132675 3.158165 4.449770 5.409504 6.685035 21 H 2.204284 2.550932 3.950691 4.651407 6.029288 22 H 2.017677 1.006131 2.055401 2.524572 3.908783 6 7 8 9 10 6 C 0.000000 7 C 1.388100 0.000000 8 C 2.413112 1.389623 0.000000 9 H 3.393619 2.152175 1.078081 0.000000 10 H 2.148755 1.083478 2.137645 2.470279 0.000000 11 H 1.083172 2.152520 3.397061 4.293469 2.486606 12 H 2.144866 3.379468 3.858786 4.936704 4.280585 13 C 3.805717 4.307804 3.825799 4.685964 5.391233 14 H 3.985084 4.788585 4.581819 5.534171 5.851968 15 H 4.460106 4.841000 4.216676 4.970442 5.906363 16 H 4.461061 4.827522 4.193830 4.935736 5.889213 17 O 5.273554 4.242751 2.916446 2.244595 4.676019 18 C 6.587328 5.913345 4.541320 4.267696 6.612452 19 H 7.206319 6.425864 5.039823 4.613696 7.036282 20 H 7.139513 6.439372 5.094207 4.761644 7.090493 21 H 6.726678 6.257693 4.943619 4.882828 7.075438 22 H 4.707468 4.466855 3.326181 3.674625 5.419580 11 12 13 14 15 11 H 0.000000 12 H 2.470597 0.000000 13 C 4.663316 2.692633 0.000000 14 H 4.647280 2.311544 1.089806 0.000000 15 H 5.339472 3.445038 1.096338 1.756720 0.000000 16 H 5.344308 3.464358 1.095557 1.759029 1.768643 17 O 6.278751 6.302819 5.070972 6.111339 5.173598 18 C 7.667041 6.919730 4.820125 5.891987 4.603771 19 H 8.278343 7.670019 5.634509 6.711692 5.282191 20 H 8.202014 7.494679 5.424346 6.464373 5.354650 21 H 7.805816 6.721547 4.349917 5.372843 3.998431 22 H 5.770498 4.593864 2.383919 3.466428 2.206839 16 17 18 19 20 16 H 0.000000 17 O 4.928242 0.000000 18 C 4.433317 2.388219 0.000000 19 H 5.370573 2.696174 1.091343 0.000000 20 H 4.858905 2.687362 1.091206 1.759922 0.000000 21 H 3.919465 3.300241 1.091540 1.776726 1.777551 22 H 2.266338 3.138908 2.475926 3.252211 3.232210 21 22 21 H 0.000000 22 H 2.143320 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0655288 0.7662106 0.5655244 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.1164465597 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.37D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.50D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000298 0.005152 0.001437 Rot= 0.999994 0.001143 -0.000613 0.003218 Ang= 0.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.728849061 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000671456 -0.000775805 0.000926552 2 7 -0.000274216 -0.000209238 -0.000802883 3 6 -0.001318450 0.005476308 0.002450049 4 6 0.000643187 -0.001831709 -0.000702800 5 6 0.000280019 -0.000337188 -0.000210900 6 6 -0.000176802 0.000280024 0.000012857 7 6 -0.000215281 -0.000313552 0.000094212 8 6 0.000497151 -0.001521444 -0.001418628 9 1 -0.000178069 0.000036434 0.000148200 10 1 0.000000465 0.000006066 -0.000000669 11 1 -0.000047179 -0.000033319 -0.000023765 12 1 -0.000052531 0.000001946 0.000012130 13 6 0.000046872 0.000052674 -0.000046662 14 1 -0.000020275 -0.000071601 -0.000004169 15 1 -0.000012558 0.000083700 -0.000002199 16 1 0.000010427 -0.000133341 0.000083201 17 8 0.000814607 -0.000157357 -0.000470118 18 6 -0.000078408 -0.000026982 -0.000147727 19 1 0.000112258 0.000215058 0.000002913 20 1 0.000134248 -0.000167628 0.000016511 21 1 -0.000124965 -0.000123058 0.000085481 22 1 0.000630958 -0.000449989 -0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.005476308 RMS 0.000883618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001632325 RMS 0.000436426 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 23 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00013 0.00220 0.00507 0.01319 0.01699 Eigenvalues --- 0.01867 0.01966 0.02139 0.02203 0.02251 Eigenvalues --- 0.02301 0.02349 0.02531 0.04357 0.06019 Eigenvalues --- 0.06397 0.06566 0.06868 0.12637 0.13246 Eigenvalues --- 0.14605 0.15328 0.15567 0.15641 0.15758 Eigenvalues --- 0.15847 0.16007 0.16218 0.16521 0.19591 Eigenvalues --- 0.21146 0.21762 0.22368 0.23403 0.23785 Eigenvalues --- 0.24527 0.28552 0.32035 0.32942 0.33474 Eigenvalues --- 0.34188 0.34449 0.34648 0.34733 0.35046 Eigenvalues --- 0.35470 0.35608 0.35636 0.36168 0.37322 Eigenvalues --- 0.41158 0.42293 0.43250 0.46936 0.47228 Eigenvalues --- 0.47606 0.47908 0.55119 0.899771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.99362071D-04 EMin= 1.30863124D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02694570 RMS(Int)= 0.00042775 Iteration 2 RMS(Cart)= 0.00056294 RMS(Int)= 0.00008786 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00008786 Iteration 1 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000392 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000422 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60171 -0.00004 0.00000 0.00013 0.00013 2.60183 R2 2.30002 -0.00076 0.00000 -0.00103 -0.00103 2.29899 R3 2.87098 0.00000 0.00000 -0.00017 -0.00017 2.87081 R4 2.67006 -0.00013 0.00000 0.00116 0.00116 2.67122 R5 1.90131 0.00008 0.00000 0.00024 0.00024 1.90155 R6 2.66500 -0.00022 0.00000 -0.00153 -0.00148 2.66352 R7 2.64125 -0.00054 0.00000 -0.00099 -0.00094 2.64031 R8 2.63088 -0.00001 0.00000 0.00043 0.00043 2.63131 R9 2.85124 -0.00005 0.00000 -0.00044 -0.00044 2.85080 R10 2.62710 0.00016 0.00000 -0.00001 -0.00006 2.62704 R11 2.04958 -0.00005 0.00000 -0.00011 -0.00011 2.04948 R12 2.62313 0.00009 0.00000 0.00055 0.00050 2.62363 R13 2.04690 -0.00005 0.00000 -0.00010 -0.00010 2.04680 R14 2.62601 -0.00021 0.00000 -0.00044 -0.00044 2.62557 R15 2.04748 -0.00000 0.00000 -0.00007 -0.00007 2.04741 R16 2.03728 0.00017 0.00000 0.00012 0.00012 2.03740 R17 2.05943 -0.00005 0.00000 -0.00014 -0.00014 2.05930 R18 2.07178 -0.00005 0.00000 0.00041 0.00041 2.07219 R19 2.07030 -0.00013 0.00000 -0.00104 -0.00104 2.06926 R20 2.06234 -0.00023 0.00000 -0.00060 -0.00060 2.06174 R21 2.06208 -0.00021 0.00000 -0.00080 -0.00080 2.06128 R22 2.06271 -0.00017 0.00000 -0.00042 -0.00042 2.06230 A1 2.16968 -0.00066 0.00000 -0.00175 -0.00175 2.16793 A2 1.99869 0.00031 0.00000 0.00029 0.00029 1.99898 A3 2.11480 0.00035 0.00000 0.00145 0.00145 2.11625 A4 2.25846 -0.00129 0.00000 -0.00410 -0.00420 2.25427 A5 2.00411 0.00124 0.00000 0.00736 0.00727 2.01138 A6 2.01273 0.00012 0.00000 -0.00025 -0.00035 2.01237 A7 2.05103 0.00109 0.00000 0.00381 0.00328 2.05431 A8 2.13437 -0.00147 0.00000 -0.00366 -0.00419 2.13018 A9 2.09682 0.00045 0.00000 0.00216 0.00184 2.09866 A10 2.06628 -0.00028 0.00000 -0.00110 -0.00101 2.06527 A11 2.12040 0.00014 0.00000 -0.00015 -0.00019 2.12021 A12 2.09650 0.00013 0.00000 0.00125 0.00120 2.09771 A13 2.12421 -0.00010 0.00000 -0.00027 -0.00028 2.12393 A14 2.07081 0.00005 0.00000 0.00021 0.00021 2.07102 A15 2.08814 0.00005 0.00000 0.00007 0.00007 2.08821 A16 2.08038 0.00014 0.00000 0.00097 0.00091 2.08128 A17 2.09694 -0.00003 0.00000 -0.00036 -0.00034 2.09660 A18 2.10584 -0.00010 0.00000 -0.00057 -0.00054 2.10530 A19 2.10529 -0.00021 0.00000 -0.00109 -0.00110 2.10419 A20 2.09917 0.00011 0.00000 0.00026 0.00026 2.09943 A21 2.07871 0.00011 0.00000 0.00084 0.00085 2.07956 A22 2.09307 0.00001 0.00000 -0.00014 -0.00007 2.09301 A23 2.08006 0.00008 0.00000 0.00132 0.00126 2.08132 A24 2.11004 -0.00009 0.00000 -0.00122 -0.00128 2.10877 A25 1.92875 -0.00001 0.00000 0.00024 0.00024 1.92899 A26 1.95892 0.00010 0.00000 0.00088 0.00088 1.95980 A27 1.95620 -0.00014 0.00000 -0.00187 -0.00187 1.95432 A28 1.86653 -0.00003 0.00000 -0.00151 -0.00151 1.86502 A29 1.87106 0.00008 0.00000 0.00303 0.00303 1.87409 A30 1.87778 -0.00001 0.00000 -0.00066 -0.00066 1.87711 A31 1.89353 0.00007 0.00000 0.00073 0.00073 1.89426 A32 1.89285 -0.00006 0.00000 -0.00031 -0.00031 1.89253 A33 1.99307 0.00005 0.00000 -0.00063 -0.00063 1.99243 A34 1.87595 -0.00001 0.00000 0.00053 0.00052 1.87647 A35 1.90179 -0.00008 0.00000 -0.00066 -0.00066 1.90113 A36 1.90327 0.00004 0.00000 0.00042 0.00042 1.90369 D1 -0.07215 0.00014 0.00000 0.01049 0.01053 -0.06162 D2 -3.07117 -0.00057 0.00000 -0.01664 -0.01668 -3.08784 D3 3.07327 0.00033 0.00000 0.01366 0.01369 3.08696 D4 0.07425 -0.00038 0.00000 -0.01348 -0.01352 0.06074 D5 2.10966 -0.00009 0.00000 -0.00539 -0.00540 2.10426 D6 -2.14095 -0.00010 0.00000 -0.00455 -0.00455 -2.14549 D7 -0.01495 -0.00007 0.00000 -0.00466 -0.00466 -0.01961 D8 -1.02824 0.00009 0.00000 -0.00233 -0.00233 -1.03057 D9 1.00434 0.00008 0.00000 -0.00148 -0.00148 1.00286 D10 3.13034 0.00012 0.00000 -0.00160 -0.00160 3.12874 D11 -2.82744 -0.00163 0.00000 0.00000 0.00001 -2.82743 D12 0.26695 -0.00002 0.00000 0.05633 0.05630 0.32325 D13 0.17100 -0.00085 0.00000 0.02776 0.02774 0.19874 D14 -3.01780 0.00077 0.00000 0.08408 0.08403 -2.93377 D15 3.12277 0.00091 0.00000 0.03450 0.03464 -3.12578 D16 -0.02123 0.00092 0.00000 0.03668 0.03680 0.01557 D17 0.02732 -0.00061 0.00000 -0.02039 -0.02042 0.00690 D18 -3.11668 -0.00061 0.00000 -0.01821 -0.01825 -3.13494 D19 -3.11848 -0.00097 0.00000 -0.03429 -0.03419 3.13051 D20 0.01807 -0.00110 0.00000 -0.04379 -0.04372 -0.02565 D21 -0.02530 0.00070 0.00000 0.02351 0.02353 -0.00177 D22 3.11125 0.00058 0.00000 0.01402 0.01401 3.12526 D23 -0.01287 0.00013 0.00000 0.00521 0.00523 -0.00765 D24 3.13489 0.00015 0.00000 0.00544 0.00544 3.14033 D25 3.13109 0.00013 0.00000 0.00306 0.00309 3.13419 D26 -0.00433 0.00015 0.00000 0.00329 0.00330 -0.00102 D27 3.12878 0.00001 0.00000 -0.01079 -0.01078 3.11800 D28 -1.07254 0.00003 0.00000 -0.01196 -0.01196 -1.08449 D29 1.04298 -0.00000 0.00000 -0.01355 -0.01354 1.02944 D30 -0.01526 0.00001 0.00000 -0.00857 -0.00858 -0.02384 D31 2.06661 0.00004 0.00000 -0.00975 -0.00976 2.05685 D32 -2.10106 0.00000 0.00000 -0.01133 -0.01134 -2.11240 D33 -0.00381 0.00027 0.00000 0.00697 0.00695 0.00315 D34 -3.13763 0.00002 0.00000 0.00101 0.00100 -3.13663 D35 3.13155 0.00025 0.00000 0.00673 0.00674 3.13829 D36 -0.00227 -0.00000 0.00000 0.00078 0.00079 -0.00149 D37 0.00626 -0.00019 0.00000 -0.00400 -0.00401 0.00224 D38 -3.13221 -0.00027 0.00000 -0.00758 -0.00757 -3.13978 D39 3.14004 0.00007 0.00000 0.00199 0.00197 -3.14117 D40 0.00157 -0.00002 0.00000 -0.00159 -0.00158 -0.00001 D41 0.00828 -0.00030 0.00000 -0.01120 -0.01117 -0.00289 D42 -3.12818 -0.00018 0.00000 -0.00154 -0.00150 -3.12968 D43 -3.13640 -0.00021 0.00000 -0.00766 -0.00765 3.13913 D44 0.01033 -0.00009 0.00000 0.00199 0.00201 0.01234 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.129844 0.001800 NO RMS Displacement 0.026959 0.001200 NO Predicted change in Energy=-1.528373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942374 -0.332792 0.854322 2 7 0 0.422638 -0.153891 0.834353 3 6 0 1.343897 -0.193709 1.905716 4 6 0 2.609709 0.392351 1.703572 5 6 0 3.534177 0.343616 2.743688 6 6 0 3.232497 -0.255147 3.961493 7 6 0 1.979092 -0.822967 4.146180 8 6 0 1.034961 -0.797655 3.127171 9 1 0 0.056597 -1.227630 3.269733 10 1 0 1.725470 -1.292536 5.089062 11 1 0 3.969420 -0.274641 4.755035 12 1 0 4.510257 0.791868 2.593501 13 6 0 2.969815 1.059208 0.399181 14 1 0 3.977939 1.470338 0.445835 15 1 0 2.950503 0.359471 -0.444876 16 1 0 2.290904 1.884290 0.159684 17 8 0 -1.579478 -0.625210 1.848624 18 6 0 -1.622967 -0.144538 -0.490749 19 1 0 -2.133159 -1.072267 -0.754112 20 1 0 -2.383616 0.630347 -0.386978 21 1 0 -0.944106 0.128291 -1.300496 22 1 0 0.804912 0.133203 -0.051085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376830 0.000000 3 C 2.520279 1.413550 0.000000 4 C 3.723486 2.416030 1.409471 0.000000 5 C 4.905786 3.684393 2.405877 1.392429 0.000000 6 C 5.204813 4.205302 2.792275 2.430087 1.390171 7 C 4.428494 3.720001 2.412284 2.800181 2.397122 8 C 3.048244 2.458940 1.397191 2.433635 2.774102 9 H 2.762769 2.686630 2.141652 3.405229 3.852156 10 H 5.096226 4.593085 3.389205 3.883589 3.383666 11 H 6.272532 5.288288 3.875376 3.406629 2.148766 12 H 5.832734 4.549472 3.386776 2.136275 1.084536 13 C 4.177325 2.854662 2.546186 1.508579 2.515411 14 H 5.256198 3.928006 3.440710 2.148491 2.597413 15 H 4.161926 2.879248 2.900427 2.175557 3.241584 16 H 3.981464 2.846010 2.874636 2.170508 3.255223 17 O 1.216572 2.293328 2.955600 4.313439 5.281025 18 C 1.519165 2.437310 3.814150 4.797795 6.107046 19 H 2.133507 3.146225 4.465027 5.538963 6.808673 20 H 2.132051 3.159389 4.453073 5.418518 6.701012 21 H 2.203597 2.550528 3.952017 4.660874 6.037947 22 H 2.022355 1.006259 2.055833 2.530468 3.912022 6 7 8 9 10 6 C 0.000000 7 C 1.388364 0.000000 8 C 2.412379 1.389389 0.000000 9 H 3.392727 2.151255 1.078146 0.000000 10 H 2.149120 1.083441 2.137925 2.469677 0.000000 11 H 1.083118 2.152388 3.396253 4.292376 2.486563 12 H 2.144835 3.380134 3.858636 4.936675 4.281075 13 C 3.806126 4.308610 3.825380 4.685781 5.392039 14 H 3.986582 4.790323 4.581973 5.534470 5.853772 15 H 4.457955 4.839380 4.215183 4.969095 5.903753 16 H 4.462906 4.828935 4.192398 4.934428 5.891579 17 O 5.268421 4.240435 2.915426 2.249267 4.676371 18 C 6.588643 5.910685 4.536572 4.258550 6.607890 19 H 7.189915 6.402001 5.017644 4.583721 7.005727 20 H 7.157794 6.457155 5.106378 4.772657 7.111194 21 H 6.729009 6.254299 4.937441 4.871029 7.069076 22 H 4.705822 4.462061 3.319749 3.666017 5.413065 11 12 13 14 15 11 H 0.000000 12 H 2.470259 0.000000 13 C 4.663886 2.694341 0.000000 14 H 4.649111 2.314336 1.089733 0.000000 15 H 5.336606 3.442606 1.096557 1.755852 0.000000 16 H 5.347490 3.470213 1.095006 1.760490 1.767946 17 O 6.273786 6.296652 5.063025 6.102788 5.172085 18 C 7.668766 6.928628 4.830593 5.903826 4.601386 19 H 8.260047 7.669191 5.649214 6.726829 5.290475 20 H 8.223160 7.512312 5.427817 6.470591 5.341306 21 H 7.808620 6.734510 4.367412 5.392336 3.994184 22 H 5.768816 4.599702 2.397296 3.478930 2.193132 16 17 18 19 20 16 H 0.000000 17 O 4.912226 0.000000 18 C 4.456186 2.388640 0.000000 19 H 5.398943 2.698269 1.091026 0.000000 20 H 4.870560 2.687187 1.090780 1.759662 0.000000 21 H 3.959917 3.299760 1.091320 1.775873 1.777291 22 H 2.306274 3.141560 2.482950 3.252640 3.244486 21 22 21 H 0.000000 22 H 2.149445 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0670701 0.7657219 0.5659639 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.1620773869 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.28D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.99D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.005988 0.026901 0.006504 Rot= 0.999997 0.000264 -0.000541 0.002221 Ang= 0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.729001524 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042775 -0.000875506 -0.000047564 2 7 -0.000075273 0.001024263 -0.000059863 3 6 -0.000171811 0.000526226 0.000427111 4 6 0.000125688 -0.000711857 -0.000210699 5 6 0.000049868 0.000029824 0.000001539 6 6 -0.000008051 -0.000013588 -0.000041395 7 6 -0.000099468 -0.000007973 0.000047514 8 6 0.000044612 0.000080598 -0.000125664 9 1 -0.000102554 -0.000077559 -0.000034920 10 1 0.000008466 0.000002556 0.000014348 11 1 -0.000000648 -0.000013953 0.000009190 12 1 -0.000011571 -0.000007624 0.000000965 13 6 0.000006719 -0.000076701 -0.000052930 14 1 -0.000004499 0.000033725 0.000012293 15 1 -0.000005187 0.000024431 0.000021175 16 1 -0.000008083 0.000011743 -0.000025577 17 8 0.000192310 0.000026057 0.000069023 18 6 0.000127820 -0.000018245 -0.000043290 19 1 -0.000029900 0.000023531 0.000024705 20 1 -0.000066439 0.000005773 -0.000006868 21 1 -0.000042746 -0.000004523 0.000015181 22 1 0.000027973 0.000018802 0.000005726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024263 RMS 0.000214188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772254 RMS 0.000150843 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 23 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.52D-04 DEPred=-1.53D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.1730D+00 4.2745D-01 Trust test= 9.98D-01 RLast= 1.42D-01 DXMaxT set to 6.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00219 0.00514 0.01318 0.01705 Eigenvalues --- 0.01860 0.01997 0.02130 0.02203 0.02252 Eigenvalues --- 0.02301 0.02349 0.02539 0.04358 0.06022 Eigenvalues --- 0.06399 0.06564 0.06873 0.12636 0.13238 Eigenvalues --- 0.14603 0.15311 0.15571 0.15639 0.15758 Eigenvalues --- 0.15849 0.16006 0.16217 0.16522 0.19611 Eigenvalues --- 0.21150 0.21744 0.22377 0.23413 0.23780 Eigenvalues --- 0.24490 0.28423 0.32035 0.32952 0.33477 Eigenvalues --- 0.34187 0.34440 0.34662 0.34726 0.35039 Eigenvalues --- 0.35470 0.35608 0.35635 0.36169 0.37317 Eigenvalues --- 0.40938 0.42301 0.43146 0.46935 0.47228 Eigenvalues --- 0.47601 0.47912 0.54364 0.899211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.79184617D-06 EMin= 1.30905366D-04 Quartic linear search produced a step of 0.02172. Iteration 1 RMS(Cart)= 0.00244808 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60183 -0.00011 0.00000 -0.00018 -0.00018 2.60165 R2 2.29899 -0.00005 -0.00002 0.00003 0.00001 2.29899 R3 2.87081 0.00002 -0.00000 -0.00013 -0.00013 2.87067 R4 2.67122 -0.00008 0.00003 0.00022 0.00024 2.67147 R5 1.90155 0.00001 0.00001 0.00002 0.00003 1.90158 R6 2.66352 -0.00017 -0.00003 -0.00044 -0.00047 2.66304 R7 2.64031 -0.00012 -0.00002 -0.00008 -0.00010 2.64021 R8 2.63131 0.00003 0.00001 0.00014 0.00015 2.63146 R9 2.85080 0.00003 -0.00001 0.00003 0.00002 2.85082 R10 2.62704 0.00006 -0.00000 -0.00001 -0.00002 2.62703 R11 2.04948 -0.00001 -0.00000 -0.00003 -0.00003 2.04944 R12 2.62363 0.00004 0.00001 0.00016 0.00017 2.62380 R13 2.04680 0.00001 -0.00000 0.00003 0.00003 2.04682 R14 2.62557 -0.00005 -0.00001 -0.00011 -0.00012 2.62545 R15 2.04741 0.00001 -0.00000 0.00002 0.00001 2.04742 R16 2.03740 0.00012 0.00000 0.00016 0.00016 2.03756 R17 2.05930 0.00001 -0.00000 0.00003 0.00003 2.05932 R18 2.07219 -0.00003 0.00001 -0.00007 -0.00006 2.07213 R19 2.06926 0.00002 -0.00002 0.00004 0.00002 2.06928 R20 2.06174 -0.00001 -0.00001 0.00001 0.00000 2.06174 R21 2.06128 0.00005 -0.00002 0.00012 0.00010 2.06138 R22 2.06230 -0.00004 -0.00001 -0.00009 -0.00010 2.06219 A1 2.16793 -0.00033 -0.00004 -0.00063 -0.00066 2.16727 A2 1.99898 0.00021 0.00001 0.00048 0.00049 1.99946 A3 2.11625 0.00013 0.00003 0.00014 0.00018 2.11643 A4 2.25427 -0.00057 -0.00009 -0.00161 -0.00170 2.25256 A5 2.01138 0.00035 0.00016 0.00090 0.00106 2.01244 A6 2.01237 0.00025 -0.00001 0.00060 0.00059 2.01296 A7 2.05431 0.00023 0.00007 0.00021 0.00027 2.05458 A8 2.13018 -0.00036 -0.00009 -0.00049 -0.00059 2.12959 A9 2.09866 0.00013 0.00004 0.00028 0.00032 2.09897 A10 2.06527 -0.00006 -0.00002 -0.00009 -0.00011 2.06516 A11 2.12021 -0.00000 -0.00000 -0.00015 -0.00015 2.12006 A12 2.09771 0.00006 0.00003 0.00024 0.00026 2.09797 A13 2.12393 -0.00003 -0.00001 -0.00013 -0.00014 2.12380 A14 2.07102 0.00002 0.00000 0.00004 0.00004 2.07106 A15 2.08821 0.00002 0.00000 0.00010 0.00010 2.08831 A16 2.08128 0.00003 0.00002 0.00017 0.00019 2.08147 A17 2.09660 -0.00000 -0.00001 0.00004 0.00004 2.09664 A18 2.10530 -0.00003 -0.00001 -0.00022 -0.00023 2.10507 A19 2.10419 -0.00007 -0.00002 -0.00021 -0.00023 2.10396 A20 2.09943 0.00002 0.00001 -0.00008 -0.00008 2.09936 A21 2.07956 0.00005 0.00002 0.00029 0.00031 2.07987 A22 2.09301 0.00001 -0.00000 -0.00002 -0.00002 2.09298 A23 2.08132 -0.00004 0.00003 -0.00010 -0.00007 2.08125 A24 2.10877 0.00003 -0.00003 0.00013 0.00010 2.10887 A25 1.92899 -0.00000 0.00001 0.00006 0.00007 1.92906 A26 1.95980 0.00000 0.00002 -0.00008 -0.00007 1.95974 A27 1.95432 0.00002 -0.00004 0.00016 0.00012 1.95444 A28 1.86502 0.00001 -0.00003 0.00027 0.00024 1.86526 A29 1.87409 -0.00002 0.00007 -0.00017 -0.00010 1.87399 A30 1.87711 -0.00002 -0.00001 -0.00025 -0.00026 1.87685 A31 1.89426 -0.00002 0.00002 -0.00015 -0.00013 1.89413 A32 1.89253 0.00002 -0.00001 0.00007 0.00007 1.89260 A33 1.99243 0.00004 -0.00001 0.00027 0.00026 1.99269 A34 1.87647 -0.00004 0.00001 -0.00046 -0.00045 1.87602 A35 1.90113 0.00000 -0.00001 0.00007 0.00006 1.90119 A36 1.90369 -0.00001 0.00001 0.00014 0.00015 1.90384 D1 -0.06162 0.00022 0.00023 0.00035 0.00058 -0.06105 D2 -3.08784 -0.00019 -0.00036 0.00145 0.00109 -3.08675 D3 3.08696 0.00021 0.00030 0.00055 0.00085 3.08781 D4 0.06074 -0.00020 -0.00029 0.00166 0.00136 0.06210 D5 2.10426 0.00002 -0.00012 -0.00232 -0.00244 2.10182 D6 -2.14549 -0.00002 -0.00010 -0.00291 -0.00301 -2.14851 D7 -0.01961 0.00000 -0.00010 -0.00249 -0.00259 -0.02220 D8 -1.03057 0.00002 -0.00005 -0.00212 -0.00217 -1.03274 D9 1.00286 -0.00003 -0.00003 -0.00271 -0.00274 1.00011 D10 3.12874 0.00000 -0.00003 -0.00229 -0.00232 3.12642 D11 -2.82743 -0.00077 0.00000 0.00000 -0.00000 -2.82743 D12 0.32325 -0.00051 0.00122 -0.00009 0.00114 0.32438 D13 0.19874 -0.00035 0.00060 -0.00109 -0.00049 0.19825 D14 -2.93377 -0.00009 0.00183 -0.00118 0.00065 -2.93312 D15 -3.12578 0.00013 0.00075 -0.00035 0.00040 -3.12538 D16 0.01557 0.00014 0.00080 -0.00073 0.00008 0.01565 D17 0.00690 -0.00013 -0.00044 -0.00027 -0.00072 0.00618 D18 -3.13494 -0.00012 -0.00040 -0.00065 -0.00105 -3.13598 D19 3.13051 -0.00013 -0.00074 0.00053 -0.00021 3.13030 D20 -0.02565 -0.00014 -0.00095 0.00127 0.00032 -0.02533 D21 -0.00177 0.00014 0.00051 0.00045 0.00096 -0.00081 D22 3.12526 0.00013 0.00030 0.00118 0.00148 3.12674 D23 -0.00765 0.00005 0.00011 0.00014 0.00025 -0.00739 D24 3.14033 0.00003 0.00012 -0.00010 0.00001 3.14034 D25 3.13419 0.00004 0.00007 0.00051 0.00058 3.13476 D26 -0.00102 0.00002 0.00007 0.00026 0.00034 -0.00069 D27 3.11800 -0.00002 -0.00023 -0.00412 -0.00435 3.11364 D28 -1.08449 -0.00001 -0.00026 -0.00379 -0.00405 -1.08854 D29 1.02944 -0.00001 -0.00029 -0.00406 -0.00435 1.02509 D30 -0.02384 -0.00002 -0.00019 -0.00450 -0.00468 -0.02853 D31 2.05685 -0.00000 -0.00021 -0.00417 -0.00438 2.05247 D32 -2.11240 -0.00001 -0.00025 -0.00444 -0.00468 -2.11709 D33 0.00315 0.00002 0.00015 -0.00017 -0.00002 0.00313 D34 -3.13663 -0.00001 0.00002 -0.00022 -0.00020 -3.13684 D35 3.13829 0.00004 0.00015 0.00008 0.00022 3.13852 D36 -0.00149 0.00001 0.00002 0.00002 0.00004 -0.00145 D37 0.00224 -0.00001 -0.00009 0.00034 0.00025 0.00250 D38 -3.13978 -0.00005 -0.00016 -0.00016 -0.00033 -3.14011 D39 -3.14117 0.00002 0.00004 0.00039 0.00043 -3.14074 D40 -0.00001 -0.00001 -0.00003 -0.00011 -0.00014 -0.00015 D41 -0.00289 -0.00006 -0.00024 -0.00048 -0.00072 -0.00361 D42 -3.12968 -0.00006 -0.00003 -0.00122 -0.00125 -3.13093 D43 3.13913 -0.00003 -0.00017 0.00002 -0.00015 3.13899 D44 0.01234 -0.00003 0.00004 -0.00073 -0.00068 0.01166 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.010635 0.001800 NO RMS Displacement 0.002448 0.001200 NO Predicted change in Energy=-1.466628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941412 -0.331452 0.854822 2 7 0 0.423500 -0.152739 0.833023 3 6 0 1.344392 -0.192497 1.904874 4 6 0 2.610377 0.392822 1.703413 5 6 0 3.534275 0.343450 2.744110 6 6 0 3.231496 -0.255591 3.961495 7 6 0 1.977707 -0.823042 4.145380 8 6 0 1.034478 -0.797215 3.125636 9 1 0 0.056107 -1.227833 3.266850 10 1 0 1.723598 -1.293028 5.087931 11 1 0 3.967904 -0.275838 4.755516 12 1 0 4.510681 0.791172 2.594582 13 6 0 2.971389 1.059187 0.399010 14 1 0 3.978023 1.473781 0.447474 15 1 0 2.956131 0.358323 -0.444154 16 1 0 2.290360 1.881707 0.156691 17 8 0 -1.576684 -0.622648 1.850657 18 6 0 -1.624161 -0.145207 -0.489355 19 1 0 -2.132661 -1.074196 -0.751549 20 1 0 -2.386790 0.627700 -0.384800 21 1 0 -0.947238 0.128896 -1.300220 22 1 0 0.805616 0.134247 -0.052534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376735 0.000000 3 C 2.519289 1.413679 0.000000 4 C 3.722887 2.416122 1.409220 0.000000 5 C 4.904761 3.684478 2.405648 1.392507 0.000000 6 C 5.202916 4.205088 2.791923 2.430055 1.390163 7 C 4.426137 3.719755 2.412166 2.800322 2.397325 8 C 3.045927 2.458601 1.397137 2.433591 2.774106 9 H 2.759786 2.685949 2.141630 3.405166 3.852252 10 H 5.093733 4.592903 3.389221 3.883739 3.383801 11 H 6.270557 5.288091 3.875038 3.406658 2.148792 12 H 5.832012 4.549627 3.386545 2.136357 1.084519 13 C 4.177518 2.854622 2.545871 1.508589 2.515674 14 H 5.256010 3.927957 3.440422 2.148560 2.597902 15 H 4.165810 2.882114 2.901557 2.175495 3.240293 16 H 3.978670 2.842809 2.872860 2.170608 3.257038 17 O 1.216574 2.292844 2.953076 4.310956 5.277642 18 C 1.519093 2.437551 3.814036 4.798856 6.107662 19 H 2.133348 3.145459 4.463617 5.538537 6.807607 20 H 2.132078 3.160682 4.453881 5.421023 6.702976 21 H 2.203670 2.551267 3.953162 4.663485 6.040414 22 H 2.022938 1.006272 2.056328 2.531279 3.912872 6 7 8 9 10 6 C 0.000000 7 C 1.388453 0.000000 8 C 2.412241 1.389326 0.000000 9 H 3.392769 2.151330 1.078232 0.000000 10 H 2.149160 1.083448 2.138065 2.470043 0.000000 11 H 1.083132 2.152343 3.396076 4.292386 2.486380 12 H 2.144873 3.380328 3.858624 4.936756 4.281181 13 C 3.806258 4.308768 3.825224 4.685492 5.392206 14 H 3.987026 4.790738 4.581968 5.534350 5.854187 15 H 4.456733 4.839087 4.215616 4.969667 5.903395 16 H 4.464339 4.829396 4.191479 4.932973 5.892139 17 O 5.263931 4.235518 2.911050 2.244517 4.671319 18 C 6.587842 5.908780 4.534494 4.254933 6.605384 19 H 7.187286 6.398291 5.013986 4.578411 7.001297 20 H 7.157907 6.455697 5.104765 4.769203 7.108817 21 H 6.730178 6.254283 4.936910 4.868834 7.068501 22 H 4.706304 4.462363 3.319753 3.665424 5.413334 11 12 13 14 15 11 H 0.000000 12 H 2.470375 0.000000 13 C 4.664170 2.694771 0.000000 14 H 4.649784 2.315114 1.089748 0.000000 15 H 5.335018 3.440625 1.096525 1.755993 0.000000 16 H 5.349612 3.473097 1.095015 1.760444 1.767757 17 O 6.269047 6.293515 5.061701 6.100714 5.174445 18 C 7.667915 6.929917 4.833098 5.906203 4.608108 19 H 8.257242 7.668780 5.650348 6.728321 5.295508 20 H 8.223222 7.515221 5.432368 6.474518 5.350037 21 H 7.809889 6.737727 4.371322 5.396420 4.002720 22 H 5.769366 4.600683 2.397911 3.479731 2.197337 16 17 18 19 20 16 H 0.000000 17 O 4.908702 0.000000 18 C 4.455248 2.388694 0.000000 19 H 5.396793 2.698978 1.091027 0.000000 20 H 4.872523 2.686431 1.090835 1.759414 0.000000 21 H 3.959417 3.299856 1.091265 1.775865 1.777389 22 H 2.302576 3.141716 2.484496 3.253064 3.247361 21 22 21 H 0.000000 22 H 2.151568 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0669472 0.7661443 0.5662040 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.2231936555 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.27D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.99D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000409 0.001081 0.000113 Rot= 1.000000 0.000039 -0.000029 0.000121 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.729003090 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059546 -0.000842235 -0.000093737 2 7 -0.000035558 0.001022748 0.000067169 3 6 -0.000264977 0.000402476 0.000273681 4 6 0.000223862 -0.000626476 -0.000198651 5 6 0.000010714 0.000014911 -0.000026511 6 6 -0.000019637 -0.000011981 0.000010872 7 6 0.000016700 -0.000000216 -0.000000841 8 6 -0.000003306 0.000005974 -0.000005268 9 1 -0.000008358 -0.000003079 -0.000007397 10 1 -0.000003022 0.000002214 0.000000196 11 1 0.000003602 0.000004437 0.000000053 12 1 -0.000002223 -0.000002430 0.000004378 13 6 0.000008810 -0.000027138 -0.000034709 14 1 -0.000006717 0.000016430 0.000003403 15 1 0.000003300 -0.000003487 0.000014461 16 1 0.000007943 0.000022853 0.000002209 17 8 0.000016831 0.000019902 -0.000007835 18 6 0.000032766 0.000006796 -0.000015684 19 1 -0.000012885 -0.000000554 0.000007505 20 1 -0.000017225 -0.000000497 -0.000004332 21 1 -0.000007269 0.000000610 0.000006199 22 1 -0.000002896 -0.000001257 0.000004840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022748 RMS 0.000197362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739428 RMS 0.000109493 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 23 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.57D-06 DEPred=-1.47D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 1.1730D+00 4.0062D-02 Trust test= 1.07D+00 RLast= 1.34D-02 DXMaxT set to 6.97D-01 ITU= 1 1 0 Eigenvalues --- 0.00013 0.00215 0.00517 0.01311 0.01698 Eigenvalues --- 0.01872 0.01994 0.02138 0.02203 0.02255 Eigenvalues --- 0.02305 0.02351 0.02539 0.04356 0.06021 Eigenvalues --- 0.06376 0.06509 0.06897 0.12658 0.13241 Eigenvalues --- 0.14602 0.15320 0.15556 0.15651 0.15758 Eigenvalues --- 0.15853 0.16005 0.16228 0.16515 0.19625 Eigenvalues --- 0.21178 0.21712 0.22408 0.23365 0.23872 Eigenvalues --- 0.24309 0.28209 0.32079 0.32898 0.33607 Eigenvalues --- 0.34166 0.34392 0.34641 0.34732 0.35014 Eigenvalues --- 0.35467 0.35606 0.35630 0.36163 0.37310 Eigenvalues --- 0.39453 0.42391 0.42823 0.46907 0.47225 Eigenvalues --- 0.47536 0.47930 0.54286 0.898521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.42626363D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18695 -0.18695 Iteration 1 RMS(Cart)= 0.00056480 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60165 0.00003 -0.00003 0.00013 0.00010 2.60175 R2 2.29899 -0.00002 0.00000 -0.00004 -0.00004 2.29895 R3 2.87067 0.00001 -0.00003 0.00004 0.00001 2.87068 R4 2.67147 0.00001 0.00005 0.00001 0.00005 2.67152 R5 1.90158 -0.00001 0.00000 -0.00001 -0.00001 1.90157 R6 2.66304 -0.00001 -0.00009 0.00004 -0.00005 2.66299 R7 2.64021 -0.00001 -0.00002 0.00001 -0.00001 2.64019 R8 2.63146 -0.00001 0.00003 -0.00003 -0.00001 2.63145 R9 2.85082 0.00002 0.00000 0.00006 0.00006 2.85088 R10 2.62703 0.00001 -0.00000 0.00003 0.00002 2.62705 R11 2.04944 -0.00000 -0.00001 -0.00001 -0.00001 2.04943 R12 2.62380 -0.00001 0.00003 -0.00005 -0.00001 2.62378 R13 2.04682 0.00000 0.00000 0.00000 0.00001 2.04683 R14 2.62545 0.00000 -0.00002 0.00002 0.00000 2.62545 R15 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 R16 2.03756 0.00001 0.00003 -0.00002 0.00001 2.03758 R17 2.05932 0.00000 0.00001 -0.00000 0.00000 2.05933 R18 2.07213 -0.00001 -0.00001 -0.00001 -0.00003 2.07211 R19 2.06928 0.00001 0.00000 0.00002 0.00003 2.06930 R20 2.06174 0.00000 0.00000 0.00003 0.00003 2.06177 R21 2.06138 0.00001 0.00002 0.00001 0.00003 2.06140 R22 2.06219 -0.00001 -0.00002 -0.00001 -0.00003 2.06216 A1 2.16727 -0.00002 -0.00012 0.00009 -0.00004 2.16724 A2 1.99946 0.00001 0.00009 -0.00008 0.00001 1.99947 A3 2.11643 0.00001 0.00003 -0.00000 0.00003 2.11646 A4 2.25256 -0.00003 -0.00032 0.00020 -0.00012 2.25244 A5 2.01244 0.00005 0.00020 -0.00011 0.00009 2.01253 A6 2.01296 0.00001 0.00011 -0.00000 0.00011 2.01307 A7 2.05458 0.00004 0.00005 0.00007 0.00012 2.05470 A8 2.12959 -0.00005 -0.00011 -0.00001 -0.00013 2.12946 A9 2.09897 -0.00000 0.00006 -0.00005 0.00000 2.09898 A10 2.06516 0.00000 -0.00002 0.00003 0.00001 2.06517 A11 2.12006 0.00002 -0.00003 0.00007 0.00004 2.12010 A12 2.09797 -0.00002 0.00005 -0.00010 -0.00005 2.09791 A13 2.12380 -0.00000 -0.00003 0.00001 -0.00002 2.12378 A14 2.07106 0.00001 0.00001 0.00003 0.00004 2.07110 A15 2.08831 -0.00000 0.00002 -0.00004 -0.00002 2.08829 A16 2.08147 0.00000 0.00004 -0.00002 0.00001 2.08148 A17 2.09664 -0.00000 0.00001 -0.00004 -0.00003 2.09661 A18 2.10507 0.00000 -0.00004 0.00006 0.00002 2.10509 A19 2.10396 -0.00000 -0.00004 0.00002 -0.00002 2.10394 A20 2.09936 0.00000 -0.00001 0.00004 0.00002 2.09938 A21 2.07987 -0.00000 0.00006 -0.00006 -0.00000 2.07987 A22 2.09298 0.00000 -0.00000 0.00002 0.00001 2.09299 A23 2.08125 -0.00001 -0.00001 -0.00002 -0.00003 2.08121 A24 2.10887 0.00001 0.00002 0.00000 0.00002 2.10889 A25 1.92906 -0.00000 0.00001 -0.00004 -0.00003 1.92903 A26 1.95974 -0.00001 -0.00001 -0.00003 -0.00005 1.95969 A27 1.95444 0.00001 0.00002 0.00004 0.00006 1.95450 A28 1.86526 0.00001 0.00004 0.00003 0.00007 1.86533 A29 1.87399 -0.00002 -0.00002 -0.00016 -0.00018 1.87381 A30 1.87685 0.00001 -0.00005 0.00017 0.00012 1.87697 A31 1.89413 -0.00001 -0.00002 -0.00003 -0.00005 1.89408 A32 1.89260 0.00001 0.00001 0.00003 0.00004 1.89264 A33 1.99269 0.00000 0.00005 0.00001 0.00006 1.99275 A34 1.87602 -0.00001 -0.00008 -0.00007 -0.00016 1.87586 A35 1.90119 0.00001 0.00001 0.00004 0.00005 1.90124 A36 1.90384 -0.00000 0.00003 0.00002 0.00004 1.90389 D1 -0.06105 0.00021 0.00011 0.00084 0.00095 -0.06010 D2 -3.08675 -0.00020 0.00020 -0.00014 0.00007 -3.08669 D3 3.08781 0.00021 0.00016 0.00065 0.00081 3.08862 D4 0.06210 -0.00020 0.00025 -0.00033 -0.00007 0.06203 D5 2.10182 0.00001 -0.00046 -0.00040 -0.00085 2.10097 D6 -2.14851 -0.00000 -0.00056 -0.00049 -0.00105 -2.14956 D7 -0.02220 0.00000 -0.00048 -0.00044 -0.00093 -0.02313 D8 -1.03274 0.00000 -0.00041 -0.00058 -0.00099 -1.03373 D9 1.00011 -0.00001 -0.00051 -0.00067 -0.00118 0.99893 D10 3.12642 -0.00000 -0.00043 -0.00062 -0.00106 3.12536 D11 -2.82743 -0.00074 -0.00000 0.00000 -0.00000 -2.82743 D12 0.32438 -0.00049 0.00021 -0.00021 0.00000 0.32439 D13 0.19825 -0.00033 -0.00009 0.00097 0.00088 0.19913 D14 -2.93312 -0.00008 0.00012 0.00076 0.00088 -2.93224 D15 -3.12538 0.00013 0.00007 -0.00010 -0.00003 -3.12541 D16 0.01565 0.00014 0.00001 -0.00014 -0.00012 0.01552 D17 0.00618 -0.00012 -0.00013 0.00010 -0.00003 0.00615 D18 -3.13598 -0.00011 -0.00020 0.00007 -0.00013 -3.13611 D19 3.13030 -0.00014 -0.00004 0.00004 0.00000 3.13031 D20 -0.02533 -0.00015 0.00006 -0.00005 0.00001 -0.02532 D21 -0.00081 0.00012 0.00018 -0.00017 0.00001 -0.00080 D22 3.12674 0.00010 0.00028 -0.00026 0.00001 3.12675 D23 -0.00739 0.00004 0.00005 -0.00004 0.00000 -0.00739 D24 3.14034 0.00003 0.00000 0.00002 0.00002 3.14036 D25 3.13476 0.00004 0.00011 -0.00001 0.00010 3.13486 D26 -0.00069 0.00002 0.00006 0.00005 0.00011 -0.00058 D27 3.11364 -0.00001 -0.00081 0.00019 -0.00063 3.11302 D28 -1.08854 -0.00001 -0.00076 0.00017 -0.00059 -1.08913 D29 1.02509 0.00000 -0.00081 0.00040 -0.00042 1.02467 D30 -0.02853 -0.00000 -0.00088 0.00015 -0.00072 -0.02925 D31 2.05247 -0.00000 -0.00082 0.00014 -0.00068 2.05179 D32 -2.11709 0.00001 -0.00088 0.00036 -0.00051 -2.11760 D33 0.00313 0.00003 -0.00000 0.00005 0.00005 0.00317 D34 -3.13684 -0.00001 -0.00004 0.00011 0.00007 -3.13676 D35 3.13852 0.00004 0.00004 -0.00001 0.00003 3.13855 D36 -0.00145 0.00001 0.00001 0.00005 0.00006 -0.00139 D37 0.00250 -0.00002 0.00005 -0.00012 -0.00007 0.00242 D38 -3.14011 -0.00004 -0.00006 0.00010 0.00003 -3.14007 D39 -3.14074 0.00001 0.00008 -0.00018 -0.00010 -3.14083 D40 -0.00015 -0.00001 -0.00003 0.00004 0.00001 -0.00015 D41 -0.00361 -0.00005 -0.00013 0.00018 0.00005 -0.00356 D42 -3.13093 -0.00003 -0.00023 0.00028 0.00004 -3.13089 D43 3.13899 -0.00003 -0.00003 -0.00003 -0.00006 3.13893 D44 0.01166 -0.00002 -0.00013 0.00006 -0.00006 0.01160 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002691 0.001800 NO RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-3.826030D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941519 -0.330900 0.855008 2 7 0 0.423453 -0.152274 0.832952 3 6 0 1.344447 -0.192239 1.904744 4 6 0 2.610489 0.392939 1.703411 5 6 0 3.534351 0.343320 2.744124 6 6 0 3.231444 -0.255860 3.961424 7 6 0 1.977608 -0.823234 4.145171 8 6 0 1.034423 -0.797115 3.125393 9 1 0 0.055979 -1.227632 3.266473 10 1 0 1.723380 -1.293296 5.087651 11 1 0 3.967819 -0.276232 4.755478 12 1 0 4.510814 0.790946 2.594724 13 6 0 2.971738 1.059358 0.399063 14 1 0 3.978186 1.474366 0.447916 15 1 0 2.957048 0.358396 -0.444012 16 1 0 2.290613 1.881730 0.156455 17 8 0 -1.576683 -0.621224 1.851141 18 6 0 -1.624398 -0.145561 -0.489235 19 1 0 -2.132234 -1.075027 -0.751089 20 1 0 -2.387725 0.626708 -0.384919 21 1 0 -0.947735 0.128823 -1.300200 22 1 0 0.805590 0.134008 -0.052819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376788 0.000000 3 C 2.519289 1.413706 0.000000 4 C 3.722969 2.416212 1.409195 0.000000 5 C 4.904768 3.684546 2.405632 1.392504 0.000000 6 C 5.202795 4.205102 2.791906 2.430051 1.390176 7 C 4.425931 3.719728 2.412169 2.800322 2.397338 8 C 3.045710 2.458534 1.397130 2.433566 2.774095 9 H 2.759401 2.685788 2.141610 3.405133 3.852248 10 H 5.093443 4.592843 3.389220 3.883739 3.383821 11 H 6.270427 5.288109 3.875025 3.406647 2.148787 12 H 5.832074 4.549727 3.386533 2.136371 1.084513 13 C 4.177833 2.854832 2.545908 1.508622 2.515662 14 H 5.256254 3.928146 3.440421 2.148568 2.597850 15 H 4.166702 2.882798 2.901781 2.175482 3.240019 16 H 3.978742 2.842729 2.872820 2.170690 3.257242 17 O 1.216554 2.292852 2.952948 4.310773 5.277352 18 C 1.519099 2.437605 3.814100 4.799161 6.107889 19 H 2.133325 3.145186 4.463191 5.538314 6.807233 20 H 2.132122 3.161131 4.454475 5.421985 6.703895 21 H 2.203703 2.551375 3.953334 4.663947 6.040834 22 H 2.023038 1.006269 2.056419 2.531610 3.913163 6 7 8 9 10 6 C 0.000000 7 C 1.388445 0.000000 8 C 2.412220 1.389326 0.000000 9 H 3.392768 2.151350 1.078240 0.000000 10 H 2.149167 1.083448 2.138063 2.470066 0.000000 11 H 1.083136 2.152353 3.396072 4.292410 2.486416 12 H 2.144868 3.380324 3.858606 4.936745 4.281184 13 C 3.806266 4.308801 3.825253 4.685511 5.392239 14 H 3.986984 4.790716 4.581948 5.534325 5.854164 15 H 4.456509 4.839023 4.215726 4.969847 5.903331 16 H 4.464555 4.829561 4.191518 4.932944 5.892304 17 O 5.263542 4.235135 2.910761 2.244210 4.670877 18 C 6.587847 5.908587 4.534246 4.254396 6.605041 19 H 7.186644 6.397465 5.013189 4.577376 7.000306 20 H 7.158540 6.456019 5.104964 4.768955 7.108911 21 H 6.730395 6.254288 4.936820 4.868461 7.068375 22 H 4.706476 4.462405 3.319697 3.665198 5.413314 11 12 13 14 15 11 H 0.000000 12 H 2.470338 0.000000 13 C 4.664154 2.694759 0.000000 14 H 4.649709 2.315068 1.089749 0.000000 15 H 5.334708 3.440233 1.096512 1.756031 0.000000 16 H 5.349845 3.473364 1.095028 1.760340 1.767836 17 O 6.268628 6.293231 5.061722 6.100582 5.175143 18 C 7.667919 6.930272 4.833774 5.906890 4.609301 19 H 8.256573 7.668533 5.650573 6.728613 5.296205 20 H 8.223863 7.516322 5.433752 6.475875 5.351830 21 H 7.810121 6.738294 4.372147 5.397323 4.004135 22 H 5.769550 4.601058 2.398472 3.480324 2.198215 16 17 18 19 20 16 H 0.000000 17 O 4.908434 0.000000 18 C 4.455798 2.388701 0.000000 19 H 5.397001 2.699292 1.091041 0.000000 20 H 4.873912 2.686092 1.090848 1.759334 0.000000 21 H 3.959979 3.299864 1.091249 1.775898 1.777414 22 H 2.302959 3.141762 2.484645 3.252715 3.248124 21 22 21 H 0.000000 22 H 2.151776 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0668996 0.7661400 0.5662126 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.2218443745 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.27D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.99D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000088 0.000508 0.000102 Rot= 1.000000 0.000012 -0.000017 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(RB3LYP) = -479.729003131 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105008 -0.000795487 -0.000116560 2 7 -0.000054586 0.000995841 0.000078512 3 6 -0.000290053 0.000401371 0.000268254 4 6 0.000239477 -0.000608687 -0.000226303 5 6 0.000001338 0.000004772 -0.000007277 6 6 -0.000004986 -0.000004210 0.000004299 7 6 0.000006238 0.000004071 -0.000000468 8 6 -0.000001307 -0.000000725 0.000002867 9 1 0.000000598 0.000000070 -0.000001638 10 1 -0.000000597 0.000000194 -0.000000050 11 1 0.000000960 0.000001496 -0.000000591 12 1 -0.000000260 -0.000000299 0.000001388 13 6 0.000001377 -0.000007742 -0.000012071 14 1 -0.000000413 0.000003525 0.000001375 15 1 -0.000000887 -0.000000329 0.000005092 16 1 0.000000725 0.000003087 0.000001721 17 8 -0.000001524 0.000002328 -0.000000322 18 6 0.000002973 0.000001853 -0.000001387 19 1 -0.000001441 -0.000001205 0.000001108 20 1 -0.000001422 -0.000001028 -0.000000485 21 1 -0.000000512 -0.000000995 0.000000970 22 1 -0.000000707 0.000002099 0.000001568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995841 RMS 0.000192866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736158 RMS 0.000108459 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 23 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.12D-08 DEPred=-3.83D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.43D-03 DXMaxT set to 6.97D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00013 0.00215 0.00550 0.01277 0.01664 Eigenvalues --- 0.01861 0.01983 0.02131 0.02202 0.02258 Eigenvalues --- 0.02300 0.02347 0.02540 0.04329 0.06018 Eigenvalues --- 0.06190 0.06444 0.06854 0.12620 0.13227 Eigenvalues --- 0.14595 0.15225 0.15348 0.15640 0.15765 Eigenvalues --- 0.15850 0.15997 0.16215 0.16491 0.19622 Eigenvalues --- 0.21187 0.21717 0.22441 0.23407 0.23833 Eigenvalues --- 0.24381 0.28551 0.31982 0.32797 0.33519 Eigenvalues --- 0.34117 0.34404 0.34633 0.34734 0.34993 Eigenvalues --- 0.35458 0.35606 0.35632 0.36180 0.37238 Eigenvalues --- 0.40182 0.42398 0.43265 0.46843 0.47216 Eigenvalues --- 0.47554 0.48114 0.55061 0.898391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.23333182D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.76415 0.27296 -0.03711 Iteration 1 RMS(Cart)= 0.00008656 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60175 -0.00000 -0.00003 0.00002 -0.00001 2.60174 R2 2.29895 -0.00000 0.00001 -0.00001 0.00000 2.29896 R3 2.87068 0.00000 -0.00001 0.00001 0.00000 2.87068 R4 2.67152 0.00000 -0.00000 0.00001 0.00001 2.67152 R5 1.90157 -0.00000 0.00000 -0.00001 -0.00000 1.90157 R6 2.66299 -0.00000 -0.00001 0.00000 -0.00000 2.66299 R7 2.64019 0.00000 -0.00000 0.00000 -0.00000 2.64019 R8 2.63145 -0.00000 0.00001 -0.00001 -0.00001 2.63145 R9 2.85088 0.00000 -0.00001 0.00002 0.00001 2.85089 R10 2.62705 0.00000 -0.00001 0.00002 0.00001 2.62706 R11 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R12 2.62378 -0.00000 0.00001 -0.00002 -0.00001 2.62377 R13 2.04683 0.00000 -0.00000 0.00000 0.00000 2.04683 R14 2.62545 0.00000 -0.00000 0.00001 0.00000 2.62545 R15 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R16 2.03758 -0.00000 0.00000 -0.00000 -0.00000 2.03758 R17 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R18 2.07211 -0.00000 0.00000 -0.00002 -0.00001 2.07209 R19 2.06930 0.00000 -0.00001 0.00001 0.00001 2.06931 R20 2.06177 0.00000 -0.00001 0.00001 -0.00000 2.06177 R21 2.06140 0.00000 -0.00000 0.00001 0.00001 2.06141 R22 2.06216 -0.00000 0.00000 -0.00001 -0.00000 2.06216 A1 2.16724 0.00000 -0.00002 0.00002 0.00000 2.16724 A2 1.99947 -0.00000 0.00002 -0.00002 -0.00000 1.99947 A3 2.11646 -0.00000 -0.00000 -0.00000 -0.00000 2.11645 A4 2.25244 0.00002 -0.00003 0.00004 0.00000 2.25244 A5 2.01253 0.00003 0.00002 -0.00003 -0.00001 2.01252 A6 2.01307 -0.00001 -0.00000 -0.00000 -0.00001 2.01307 A7 2.05470 -0.00000 -0.00002 0.00001 -0.00001 2.05469 A8 2.12946 0.00000 0.00001 -0.00000 0.00000 2.12946 A9 2.09898 -0.00000 0.00001 -0.00001 0.00000 2.09898 A10 2.06517 0.00000 -0.00001 0.00001 0.00000 2.06518 A11 2.12010 -0.00000 -0.00002 0.00001 -0.00000 2.12010 A12 2.09791 -0.00000 0.00002 -0.00002 -0.00000 2.09791 A13 2.12378 -0.00000 -0.00000 -0.00000 -0.00001 2.12377 A14 2.07110 0.00000 -0.00001 0.00002 0.00001 2.07111 A15 2.08829 -0.00000 0.00001 -0.00002 -0.00001 2.08829 A16 2.08148 -0.00000 0.00000 -0.00000 0.00000 2.08149 A17 2.09661 -0.00000 0.00001 -0.00002 -0.00001 2.09659 A18 2.10509 0.00000 -0.00001 0.00002 0.00001 2.10510 A19 2.10394 0.00000 -0.00000 0.00001 0.00000 2.10394 A20 2.09938 0.00000 -0.00001 0.00001 0.00001 2.09939 A21 2.07987 -0.00000 0.00001 -0.00002 -0.00001 2.07986 A22 2.09299 0.00000 -0.00000 -0.00000 -0.00000 2.09299 A23 2.08121 -0.00000 0.00001 -0.00001 -0.00001 2.08120 A24 2.10889 0.00000 -0.00000 0.00002 0.00001 2.10891 A25 1.92903 -0.00000 0.00001 -0.00001 -0.00000 1.92902 A26 1.95969 -0.00000 0.00001 -0.00003 -0.00002 1.95967 A27 1.95450 -0.00000 -0.00001 0.00000 -0.00000 1.95450 A28 1.86533 0.00000 -0.00001 0.00004 0.00004 1.86536 A29 1.87381 -0.00000 0.00004 -0.00007 -0.00003 1.87377 A30 1.87697 0.00000 -0.00004 0.00006 0.00003 1.87700 A31 1.89408 -0.00000 0.00001 -0.00002 -0.00001 1.89406 A32 1.89264 0.00000 -0.00001 0.00002 0.00001 1.89265 A33 1.99275 -0.00000 -0.00000 0.00001 0.00000 1.99276 A34 1.87586 -0.00000 0.00002 -0.00004 -0.00002 1.87584 A35 1.90124 0.00000 -0.00001 0.00002 0.00001 1.90126 A36 1.90389 0.00000 -0.00000 0.00001 0.00000 1.90389 D1 -0.06010 0.00020 -0.00020 0.00018 -0.00002 -0.06012 D2 -3.08669 -0.00020 0.00002 0.00013 0.00015 -3.08654 D3 3.08862 0.00020 -0.00016 0.00012 -0.00004 3.08858 D4 0.06203 -0.00020 0.00007 0.00007 0.00013 0.06216 D5 2.10097 0.00000 0.00011 0.00014 0.00025 2.10122 D6 -2.14956 -0.00000 0.00014 0.00009 0.00023 -2.14933 D7 -0.02313 0.00000 0.00012 0.00012 0.00024 -0.02289 D8 -1.03373 -0.00000 0.00015 0.00008 0.00023 -1.03350 D9 0.99893 -0.00000 0.00018 0.00003 0.00021 0.99914 D10 3.12536 -0.00000 0.00016 0.00006 0.00022 3.12558 D11 -2.82743 -0.00074 0.00000 0.00000 -0.00000 -2.82743 D12 0.32439 -0.00049 0.00004 -0.00002 0.00002 0.32441 D13 0.19913 -0.00033 -0.00023 0.00005 -0.00017 0.19896 D14 -2.93224 -0.00008 -0.00018 0.00003 -0.00015 -2.93239 D15 -3.12541 0.00013 0.00002 -0.00004 -0.00002 -3.12542 D16 0.01552 0.00014 0.00003 -0.00007 -0.00004 0.01549 D17 0.00615 -0.00011 -0.00002 -0.00002 -0.00004 0.00611 D18 -3.13611 -0.00011 -0.00001 -0.00005 -0.00006 -3.13617 D19 3.13031 -0.00014 -0.00001 0.00001 0.00000 3.13031 D20 -0.02532 -0.00015 0.00001 0.00002 0.00003 -0.02530 D21 -0.00080 0.00012 0.00003 -0.00001 0.00002 -0.00078 D22 3.12675 0.00010 0.00005 -0.00001 0.00005 3.12680 D23 -0.00739 0.00004 0.00001 0.00002 0.00003 -0.00736 D24 3.14036 0.00003 -0.00000 0.00002 0.00001 3.14037 D25 3.13486 0.00003 -0.00000 0.00005 0.00005 3.13491 D26 -0.00058 0.00002 -0.00001 0.00004 0.00003 -0.00055 D27 3.11302 -0.00001 -0.00001 -0.00004 -0.00006 3.11296 D28 -1.08913 -0.00000 -0.00001 -0.00001 -0.00003 -1.08915 D29 1.02467 -0.00000 -0.00006 0.00006 -0.00001 1.02466 D30 -0.02925 0.00000 -0.00000 -0.00007 -0.00008 -0.02933 D31 2.05179 0.00000 -0.00000 -0.00004 -0.00005 2.05175 D32 -2.11760 0.00001 -0.00005 0.00003 -0.00003 -2.11763 D33 0.00317 0.00003 -0.00001 0.00000 -0.00001 0.00317 D34 -3.13676 -0.00001 -0.00002 0.00001 -0.00001 -3.13677 D35 3.13855 0.00004 0.00000 0.00001 0.00001 3.13856 D36 -0.00139 0.00001 -0.00001 0.00002 0.00001 -0.00138 D37 0.00242 -0.00002 0.00003 -0.00004 -0.00001 0.00241 D38 -3.14007 -0.00004 -0.00002 0.00000 -0.00002 -3.14009 D39 -3.14083 0.00001 0.00004 -0.00005 -0.00001 -3.14084 D40 -0.00015 -0.00001 -0.00001 -0.00001 -0.00002 -0.00016 D41 -0.00356 -0.00005 -0.00004 0.00004 0.00000 -0.00356 D42 -3.13089 -0.00003 -0.00006 0.00003 -0.00002 -3.13091 D43 3.13893 -0.00003 0.00001 0.00000 0.00001 3.13894 D44 0.01160 -0.00002 -0.00001 -0.00000 -0.00001 0.01158 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000355 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.925481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3768 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2166 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5191 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4137 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0063 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3971 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3925 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3902 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3884 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0831 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3893 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0834 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0782 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0897 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0965 -DE/DX = 0.0 ! ! R19 R(13,16) 1.095 -DE/DX = 0.0 ! ! R20 R(18,19) 1.091 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0908 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 124.1734 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.5613 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.264 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.0554 -DE/DX = 0.0 ! ! A5 A(1,2,22) 115.3097 -DE/DX = 0.0 ! ! A6 A(3,2,22) 115.3407 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7257 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.0091 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.2627 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.3257 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.4727 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.2016 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6834 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.6652 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6504 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.2603 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.1266 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.6131 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.5468 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.2856 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.1676 -DE/DX = 0.0 ! ! A22 A(3,8,7) 119.9197 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2448 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.8305 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.5252 -DE/DX = 0.0 ! ! A26 A(4,13,15) 112.282 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.9847 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.8755 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.3613 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.5424 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5226 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.4401 -DE/DX = 0.0 ! ! A33 A(1,18,21) 114.1763 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4787 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.9333 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.0846 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -3.4434 -DE/DX = 0.0002 ! ! D2 D(17,1,2,22) -176.8542 -DE/DX = -0.0002 ! ! D3 D(18,1,2,3) 176.9649 -DE/DX = 0.0002 ! ! D4 D(18,1,2,22) 3.5541 -DE/DX = -0.0002 ! ! D5 D(2,1,18,19) 120.3766 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -123.1606 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -1.3251 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -59.2282 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 57.2346 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 179.0701 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -162.0 -DE/DX = -0.0007 ! ! D12 D(1,2,3,8) 18.5859 -DE/DX = -0.0005 ! ! D13 D(22,2,3,4) 11.4092 -DE/DX = -0.0003 ! ! D14 D(22,2,3,8) -168.0049 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) -179.0726 -DE/DX = 0.0001 ! ! D16 D(2,3,4,13) 0.8895 -DE/DX = 0.0001 ! ! D17 D(8,3,4,5) 0.3522 -DE/DX = -0.0001 ! ! D18 D(8,3,4,13) -179.6857 -DE/DX = -0.0001 ! ! D19 D(2,3,8,7) 179.3535 -DE/DX = -0.0001 ! ! D20 D(2,3,8,9) -1.4508 -DE/DX = -0.0002 ! ! D21 D(4,3,8,7) -0.0461 -DE/DX = 0.0001 ! ! D22 D(4,3,8,9) 179.1497 -DE/DX = 0.0001 ! ! D23 D(3,4,5,6) -0.4232 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9295 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 179.6142 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) -0.033 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) 178.3627 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -62.4024 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 58.7092 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -1.676 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 117.559 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -121.3295 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.1818 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) -179.7233 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 179.8257 -DE/DX = 0.0 ! ! D36 D(12,5,6,11) -0.0795 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.1388 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) -179.913 -DE/DX = 0.0 ! ! D39 D(11,6,7,8) -179.9565 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) -0.0083 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.2041 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) -179.3868 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 179.8472 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.6644 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02678126 RMS(Int)= 0.01151969 Iteration 2 RMS(Cart)= 0.00062099 RMS(Int)= 0.01151367 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.01151367 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01151367 Iteration 1 RMS(Cart)= 0.01475758 RMS(Int)= 0.00630647 Iteration 2 RMS(Cart)= 0.00811904 RMS(Int)= 0.00704214 Iteration 3 RMS(Cart)= 0.00445578 RMS(Int)= 0.00795786 Iteration 4 RMS(Cart)= 0.00244178 RMS(Int)= 0.00856461 Iteration 5 RMS(Cart)= 0.00133698 RMS(Int)= 0.00892127 Iteration 6 RMS(Cart)= 0.00073172 RMS(Int)= 0.00912282 Iteration 7 RMS(Cart)= 0.00040036 RMS(Int)= 0.00923486 Iteration 8 RMS(Cart)= 0.00021902 RMS(Int)= 0.00929665 Iteration 9 RMS(Cart)= 0.00011981 RMS(Int)= 0.00933061 Iteration 10 RMS(Cart)= 0.00006554 RMS(Int)= 0.00934922 Iteration 11 RMS(Cart)= 0.00003585 RMS(Int)= 0.00935942 Iteration 12 RMS(Cart)= 0.00001961 RMS(Int)= 0.00936500 Iteration 13 RMS(Cart)= 0.00001073 RMS(Int)= 0.00936805 Iteration 14 RMS(Cart)= 0.00000587 RMS(Int)= 0.00936972 Iteration 15 RMS(Cart)= 0.00000321 RMS(Int)= 0.00937064 Iteration 16 RMS(Cart)= 0.00000176 RMS(Int)= 0.00937114 Iteration 17 RMS(Cart)= 0.00000096 RMS(Int)= 0.00937141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933409 -0.305512 0.858042 2 7 0 0.441324 -0.235393 0.815584 3 6 0 1.363962 -0.263862 1.886338 4 6 0 2.604820 0.377982 1.699997 5 6 0 3.517800 0.370165 2.751503 6 6 0 3.223980 -0.232961 3.969009 7 6 0 1.988275 -0.841342 4.143996 8 6 0 1.056527 -0.857004 3.113473 9 1 0 0.089458 -1.313974 3.249964 10 1 0 1.738162 -1.308343 5.089098 11 1 0 3.950817 -0.219166 4.772015 12 1 0 4.477019 0.856588 2.611426 13 6 0 2.952078 1.057969 0.398837 14 1 0 3.938422 1.517598 0.459211 15 1 0 2.979048 0.355723 -0.442945 16 1 0 2.237943 1.848859 0.146274 17 8 0 -1.576666 -0.510534 1.870397 18 6 0 -1.617093 -0.113679 -0.484882 19 1 0 -2.199651 -1.009115 -0.708288 20 1 0 -2.316397 0.719672 -0.400174 21 1 0 -0.931321 0.078387 -1.312088 22 1 0 0.821990 0.027943 -0.077933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377175 0.000000 3 C 2.517348 1.413713 0.000000 4 C 3.700691 2.416429 1.409402 0.000000 5 C 4.884157 3.684994 2.406141 1.392572 0.000000 6 C 5.193001 4.205623 2.792515 2.430025 1.390112 7 C 4.429542 3.720021 2.412524 2.800002 2.397130 8 C 3.057933 2.458692 1.397210 2.433169 2.773955 9 H 2.790079 2.685768 2.141629 3.404725 3.852053 10 H 5.103410 4.593031 3.389490 3.883399 3.383615 11 H 6.259577 5.288681 3.875687 3.406697 2.148787 12 H 5.804961 4.550199 3.387076 2.136562 1.084588 13 C 4.143303 2.854882 2.545978 1.508638 2.515582 14 H 5.217043 3.928063 3.440659 2.148668 2.597717 15 H 4.175778 2.893676 2.901370 2.175487 3.239593 16 H 3.899411 2.831947 2.873196 2.170745 3.257574 17 O 1.216830 2.293603 2.950999 4.278237 5.244574 18 C 1.519102 2.437849 3.812077 4.779119 6.088959 19 H 2.133499 3.145725 4.470663 5.550389 6.823622 20 H 2.132314 3.161525 4.443030 5.361515 6.640261 21 H 2.203826 2.551392 3.951631 4.654751 6.032626 22 H 2.017094 1.006293 2.058457 2.542055 3.923036 6 7 8 9 10 6 C 0.000000 7 C 1.388422 0.000000 8 C 2.412307 1.389380 0.000000 9 H 3.392764 2.151321 1.078274 0.000000 10 H 2.149116 1.083450 2.138090 2.469954 0.000000 11 H 1.083191 2.152460 3.396250 4.292475 2.486502 12 H 2.144820 3.380175 3.858525 4.936574 4.281019 13 C 3.806121 4.308424 3.824850 4.685043 5.391806 14 H 3.986674 4.790127 4.581393 5.533591 5.853456 15 H 4.457788 4.842998 4.220771 4.977469 5.908673 16 H 4.463132 4.825070 4.185894 4.924672 5.886359 17 O 5.246658 4.241166 2.932402 2.307529 4.688776 18 C 6.579313 5.912249 4.544110 4.278095 6.614697 19 H 7.203839 6.411828 5.023116 4.582654 7.014670 20 H 7.119905 6.451081 5.119398 4.821551 7.119298 21 H 6.727068 6.256101 4.940858 4.877804 7.072789 22 H 4.713318 4.465486 3.320122 3.662273 5.415094 11 12 13 14 15 11 H 0.000000 12 H 2.470279 0.000000 13 C 4.664036 2.694726 0.000000 14 H 4.649385 2.314963 1.089852 0.000000 15 H 5.335789 3.438600 1.096574 1.756199 0.000000 16 H 5.348659 3.474916 1.095119 1.760481 1.768013 17 O 6.249588 6.250220 5.013503 6.043258 5.182324 18 C 7.658180 6.904111 4.799068 5.866526 4.620240 19 H 8.275627 7.686305 5.660290 6.739680 5.362100 20 H 8.179910 7.432293 5.339447 6.363803 5.308109 21 H 7.806415 6.726790 4.355185 5.378032 4.015384 22 H 5.776904 4.612867 2.413615 3.495675 2.212142 16 17 18 19 20 16 H 0.000000 17 O 4.805266 0.000000 18 C 4.371638 2.388821 0.000000 19 H 5.347012 2.699317 1.091370 0.000000 20 H 4.723948 2.686280 1.091180 1.759906 0.000000 21 H 3.912240 3.300228 1.091532 1.776484 1.777995 22 H 2.317526 3.136797 2.476851 3.256249 3.229830 21 22 21 H 0.000000 22 H 2.144710 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0633844 0.7677190 0.5699503 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.4003773102 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.59D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.91D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.003058 0.005725 0.000631 Rot= 0.999994 0.001145 -0.000450 0.003282 Ang= 0.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.728523085 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001079748 -0.001162374 0.001414509 2 7 -0.000337730 0.000313275 -0.001309069 3 6 -0.001360277 0.005585660 0.002663467 4 6 0.000826391 -0.002166900 -0.000731171 5 6 0.000345048 -0.000288621 -0.000158155 6 6 -0.000231197 0.000262613 -0.000088686 7 6 -0.000296903 -0.000358460 0.000199548 8 6 0.000510958 -0.001141378 -0.001718222 9 1 -0.000266844 -0.000110526 0.000128453 10 1 0.000006603 0.000023434 0.000007981 11 1 -0.000051338 -0.000049823 -0.000025134 12 1 -0.000047129 -0.000000734 0.000024971 13 6 0.000071763 0.000041151 -0.000069050 14 1 -0.000013648 -0.000054685 0.000014952 15 1 -0.000044964 0.000096615 0.000036477 16 1 0.000018128 -0.000147551 0.000081900 17 8 0.000999969 -0.000235310 -0.000504072 18 6 -0.000094407 -0.000054224 -0.000153087 19 1 0.000132391 0.000209545 -0.000012440 20 1 0.000123737 -0.000183353 0.000027076 21 1 -0.000136320 -0.000107851 0.000085455 22 1 0.000925515 -0.000470504 0.000084298 ------------------------------------------------------------------- Cartesian Forces: Max 0.005585660 RMS 0.000956438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002204661 RMS 0.000562870 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 24 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00013 0.00215 0.00560 0.01277 0.01664 Eigenvalues --- 0.01861 0.01984 0.02130 0.02202 0.02258 Eigenvalues --- 0.02300 0.02347 0.02541 0.04329 0.06018 Eigenvalues --- 0.06190 0.06443 0.06854 0.12619 0.13191 Eigenvalues --- 0.14602 0.15223 0.15347 0.15641 0.15764 Eigenvalues --- 0.15848 0.15997 0.16213 0.16490 0.19628 Eigenvalues --- 0.21176 0.21718 0.22439 0.23405 0.23831 Eigenvalues --- 0.24380 0.28544 0.31984 0.32798 0.33516 Eigenvalues --- 0.34118 0.34404 0.34632 0.34734 0.34993 Eigenvalues --- 0.35458 0.35605 0.35632 0.36178 0.37228 Eigenvalues --- 0.40175 0.42399 0.43255 0.46842 0.47216 Eigenvalues --- 0.47555 0.48115 0.55042 0.898391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.06228634D-04 EMin= 1.31596823D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02659349 RMS(Int)= 0.00041116 Iteration 2 RMS(Cart)= 0.00055989 RMS(Int)= 0.00008536 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00008536 Iteration 1 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000529 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000569 Iteration 5 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60248 0.00016 0.00000 0.00050 0.00050 2.60298 R2 2.29947 -0.00091 0.00000 -0.00133 -0.00133 2.29814 R3 2.87069 0.00002 0.00000 -0.00026 -0.00026 2.87043 R4 2.67153 -0.00010 0.00000 0.00238 0.00238 2.67391 R5 1.90162 0.00015 0.00000 0.00035 0.00035 1.90197 R6 2.66338 -0.00025 0.00000 -0.00249 -0.00244 2.66094 R7 2.64034 -0.00082 0.00000 -0.00145 -0.00141 2.63894 R8 2.63158 0.00004 0.00000 0.00069 0.00069 2.63227 R9 2.85091 -0.00008 0.00000 -0.00028 -0.00028 2.85063 R10 2.62693 0.00016 0.00000 0.00005 0.00001 2.62694 R11 2.04957 -0.00005 0.00000 -0.00019 -0.00019 2.04939 R12 2.62374 0.00008 0.00000 0.00056 0.00051 2.62425 R13 2.04693 -0.00005 0.00000 -0.00005 -0.00005 2.04688 R14 2.62555 -0.00025 0.00000 -0.00057 -0.00057 2.62498 R15 2.04742 -0.00000 0.00000 -0.00007 -0.00007 2.04735 R16 2.03764 0.00030 0.00000 0.00046 0.00046 2.03810 R17 2.05952 -0.00003 0.00000 -0.00001 -0.00001 2.05952 R18 2.07222 -0.00009 0.00000 -0.00018 -0.00018 2.07204 R19 2.06947 -0.00014 0.00000 -0.00084 -0.00084 2.06863 R20 2.06239 -0.00024 0.00000 -0.00055 -0.00055 2.06184 R21 2.06203 -0.00022 0.00000 -0.00064 -0.00064 2.06139 R22 2.06270 -0.00017 0.00000 -0.00064 -0.00064 2.06206 A1 2.16751 -0.00091 0.00000 -0.00267 -0.00267 2.16483 A2 1.99937 0.00045 0.00000 0.00074 0.00073 2.00011 A3 2.11628 0.00046 0.00000 0.00191 0.00191 2.11820 A4 2.24862 -0.00197 0.00000 -0.00754 -0.00760 2.24102 A5 2.00238 0.00195 0.00000 0.01176 0.01170 2.01408 A6 2.01630 0.00015 0.00000 -0.00057 -0.00064 2.01566 A7 2.05475 0.00173 0.00000 0.00566 0.00518 2.05993 A8 2.12958 -0.00220 0.00000 -0.00621 -0.00669 2.12289 A9 2.09806 0.00053 0.00000 0.00256 0.00226 2.10032 A10 2.06555 -0.00034 0.00000 -0.00116 -0.00108 2.06448 A11 2.11993 0.00019 0.00000 -0.00038 -0.00042 2.11951 A12 2.09770 0.00015 0.00000 0.00154 0.00150 2.09920 A13 2.12373 -0.00014 0.00000 -0.00067 -0.00068 2.12305 A14 2.07121 0.00008 0.00000 0.00076 0.00076 2.07197 A15 2.08821 0.00006 0.00000 -0.00008 -0.00008 2.08813 A16 2.08130 0.00019 0.00000 0.00146 0.00140 2.08270 A17 2.09663 -0.00005 0.00000 -0.00072 -0.00070 2.09592 A18 2.10523 -0.00014 0.00000 -0.00069 -0.00067 2.10456 A19 2.10402 -0.00030 0.00000 -0.00173 -0.00175 2.10228 A20 2.09933 0.00014 0.00000 0.00042 0.00042 2.09975 A21 2.07983 0.00017 0.00000 0.00132 0.00133 2.08116 A22 2.09334 0.00009 0.00000 0.00009 0.00016 2.09350 A23 2.08108 0.00004 0.00000 0.00105 0.00101 2.08209 A24 2.10871 -0.00012 0.00000 -0.00120 -0.00125 2.10746 A25 1.92904 -0.00001 0.00000 0.00024 0.00024 1.92928 A26 1.95961 0.00008 0.00000 0.00017 0.00017 1.95978 A27 1.95446 -0.00014 0.00000 -0.00200 -0.00200 1.95246 A28 1.86538 0.00000 0.00000 0.00015 0.00015 1.86553 A29 1.87379 0.00009 0.00000 0.00193 0.00193 1.87572 A30 1.87705 -0.00001 0.00000 -0.00032 -0.00033 1.87673 A31 1.89398 0.00006 0.00000 0.00021 0.00021 1.89419 A32 1.89256 -0.00006 0.00000 0.00013 0.00013 1.89269 A33 1.99261 0.00007 0.00000 -0.00046 -0.00046 1.99215 A34 1.87592 -0.00001 0.00000 -0.00036 -0.00036 1.87556 A35 1.90138 -0.00009 0.00000 -0.00031 -0.00031 1.90107 A36 1.90401 0.00003 0.00000 0.00079 0.00079 1.90480 D1 -0.10316 0.00025 0.00000 0.01178 0.01183 -0.09133 D2 -3.04353 -0.00063 0.00000 -0.01137 -0.01142 -3.05495 D3 3.04554 0.00045 0.00000 0.01507 0.01512 3.06066 D4 0.10517 -0.00043 0.00000 -0.00809 -0.00814 0.09704 D5 2.10122 -0.00010 0.00000 -0.00406 -0.00406 2.09716 D6 -2.14933 -0.00011 0.00000 -0.00431 -0.00431 -2.15364 D7 -0.02289 -0.00007 0.00000 -0.00351 -0.00351 -0.02639 D8 -1.03350 0.00010 0.00000 -0.00086 -0.00085 -1.03435 D9 0.99914 0.00009 0.00000 -0.00110 -0.00110 0.99804 D10 3.12558 0.00013 0.00000 -0.00030 -0.00030 3.12528 D11 -2.67036 -0.00203 0.00000 0.00000 0.00001 -2.67035 D12 0.42832 -0.00037 0.00000 0.05413 0.05409 0.48241 D13 0.26867 -0.00097 0.00000 0.02448 0.02446 0.29314 D14 -2.91584 0.00069 0.00000 0.07862 0.07855 -2.83729 D15 3.12980 0.00091 0.00000 0.03190 0.03210 -3.12129 D16 -0.01451 0.00093 0.00000 0.03348 0.03366 0.01914 D17 0.03031 -0.00065 0.00000 -0.02099 -0.02103 0.00928 D18 -3.11400 -0.00063 0.00000 -0.01940 -0.01947 -3.13347 D19 -3.12341 -0.00099 0.00000 -0.03157 -0.03142 3.12836 D20 0.00731 -0.00108 0.00000 -0.03812 -0.03801 -0.03070 D21 -0.02578 0.00074 0.00000 0.02395 0.02397 -0.00181 D22 3.10494 0.00064 0.00000 0.01739 0.01738 3.12232 D23 -0.01644 0.00015 0.00000 0.00576 0.00579 -0.01064 D24 3.13429 0.00016 0.00000 0.00539 0.00539 3.13968 D25 3.12784 0.00013 0.00000 0.00420 0.00426 3.13210 D26 -0.00462 0.00014 0.00000 0.00383 0.00385 -0.00077 D27 3.11400 -0.00001 0.00000 -0.01325 -0.01324 3.10076 D28 -1.08812 0.00004 0.00000 -0.01279 -0.01278 -1.10090 D29 1.02569 -0.00002 0.00000 -0.01454 -0.01453 1.01117 D30 -0.03036 0.00001 0.00000 -0.01164 -0.01165 -0.04202 D31 2.05070 0.00006 0.00000 -0.01118 -0.01120 2.03951 D32 -2.11867 0.00000 0.00000 -0.01293 -0.01294 -2.13161 D33 -0.00223 0.00027 0.00000 0.00664 0.00662 0.00439 D34 -3.13539 0.00001 0.00000 0.00050 0.00049 -3.13490 D35 3.13014 0.00026 0.00000 0.00702 0.00703 3.13717 D36 -0.00302 -0.00000 0.00000 0.00088 0.00090 -0.00212 D37 0.00733 -0.00018 0.00000 -0.00387 -0.00389 0.00344 D38 -3.13162 -0.00029 0.00000 -0.00804 -0.00802 -3.13964 D39 3.14044 0.00008 0.00000 0.00230 0.00228 -3.14047 D40 0.00149 -0.00002 0.00000 -0.00187 -0.00185 -0.00036 D41 0.00667 -0.00033 0.00000 -0.01138 -0.01134 -0.00467 D42 -3.12387 -0.00023 0.00000 -0.00474 -0.00467 -3.12854 D43 -3.13753 -0.00022 0.00000 -0.00726 -0.00726 3.13839 D44 0.01511 -0.00013 0.00000 -0.00062 -0.00058 0.01452 Item Value Threshold Converged? Maximum Force 0.002204 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.131414 0.001800 NO RMS Displacement 0.026601 0.001200 NO Predicted change in Energy=-1.560965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936093 -0.278581 0.862309 2 7 0 0.439338 -0.220993 0.815295 3 6 0 1.356781 -0.230885 1.892488 4 6 0 2.604997 0.393029 1.704189 5 6 0 3.521741 0.365077 2.752555 6 6 0 3.224815 -0.246982 3.964842 7 6 0 1.986207 -0.851004 4.136526 8 6 0 1.053120 -0.848653 3.107505 9 1 0 0.085284 -1.305836 3.239704 10 1 0 1.737464 -1.331024 5.075402 11 1 0 3.954380 -0.248471 4.765451 12 1 0 4.485936 0.841904 2.614427 13 6 0 2.955067 1.076579 0.405827 14 1 0 3.942932 1.532677 0.468037 15 1 0 2.979551 0.377655 -0.438667 16 1 0 2.242185 1.869231 0.157212 17 8 0 -1.576057 -0.440993 1.883596 18 6 0 -1.621340 -0.135656 -0.485752 19 1 0 -2.207854 -1.036263 -0.673789 20 1 0 -2.317093 0.702783 -0.432048 21 1 0 -0.936067 0.021040 -1.320348 22 1 0 0.831796 -0.004636 -0.085909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377439 0.000000 3 C 2.514123 1.414972 0.000000 4 C 3.701236 2.420173 1.408109 0.000000 5 C 4.884630 3.687501 2.404566 1.392936 0.000000 6 C 5.190363 4.204665 2.790065 2.429885 1.390116 7 C 4.425834 3.717566 2.411727 2.801211 2.398352 8 C 3.053336 2.454570 1.396465 2.432981 2.773665 9 H 2.783967 2.679552 2.141779 3.404836 3.852078 10 H 5.099578 4.589751 3.389124 3.884591 3.384674 11 H 6.257169 5.287723 3.873209 3.406418 2.148341 12 H 5.807220 4.554293 3.385806 2.137277 1.084489 13 C 4.145596 2.860114 2.544434 1.508487 2.516840 14 H 5.219290 3.933334 3.439097 2.148706 2.599945 15 H 4.177972 2.895424 2.904822 2.175399 3.236978 16 H 3.900219 2.837669 2.864544 2.168858 3.261218 17 O 1.216125 2.291612 2.940368 4.267200 5.233773 18 C 1.518966 2.438524 3.812388 4.789288 6.098250 19 H 2.133320 3.144783 4.465539 5.555285 6.821425 20 H 2.132039 3.163406 4.446634 5.374610 6.659408 21 H 2.203125 2.551722 3.955115 4.671759 6.048053 22 H 2.024746 1.006480 2.059333 2.550849 3.928023 6 7 8 9 10 6 C 0.000000 7 C 1.388693 0.000000 8 C 2.411077 1.389079 0.000000 9 H 3.391704 2.150505 1.078517 0.000000 10 H 2.149582 1.083411 2.138604 2.469842 0.000000 11 H 1.083163 2.152277 3.395043 4.291367 2.486505 12 H 2.144696 3.381030 3.858152 4.936547 4.281601 13 C 3.806727 4.309568 3.824001 4.684274 5.392962 14 H 3.988800 4.792548 4.581325 5.533601 5.855995 15 H 4.454349 4.840323 4.217856 4.974067 5.904856 16 H 4.465643 4.827022 4.183897 4.922909 5.889394 17 O 5.236182 4.234799 2.928602 2.312366 4.686064 18 C 6.580684 5.906909 4.535703 4.261562 6.605824 19 H 7.187055 6.384638 4.996732 4.543851 6.978941 20 H 7.137747 6.465641 5.127740 4.825735 7.134970 21 H 6.731865 6.251209 4.931441 4.857760 7.062681 22 H 4.711035 4.458470 3.310475 3.648302 5.405429 11 12 13 14 15 11 H 0.000000 12 H 2.469489 0.000000 13 C 4.664837 2.697507 0.000000 14 H 4.651923 2.319269 1.089849 0.000000 15 H 5.331526 3.436002 1.096479 1.756215 0.000000 16 H 5.352769 3.482488 1.094673 1.761369 1.767366 17 O 6.239222 6.239207 5.001791 6.029794 5.178480 18 C 7.660060 6.918494 4.817461 5.886779 4.629676 19 H 8.257062 7.690689 5.682027 6.762794 5.381785 20 H 8.200625 7.455305 5.351395 6.378620 5.306617 21 H 7.811918 6.749399 4.385746 5.411838 4.029466 22 H 5.774572 4.621816 2.432922 3.514164 2.209849 16 17 18 19 20 16 H 0.000000 17 O 4.785030 0.000000 18 C 4.399977 2.389371 0.000000 19 H 5.379155 2.700691 1.091077 0.000000 20 H 4.742873 2.686925 1.090842 1.759162 0.000000 21 H 3.962358 3.299745 1.091193 1.775773 1.777943 22 H 2.357898 3.141196 2.488959 3.263331 3.245883 21 22 21 H 0.000000 22 H 2.156349 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0652810 0.7671625 0.5707216 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.4776740973 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.49D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.52D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.003467 0.027135 0.004314 Rot= 0.999997 0.000278 -0.000422 0.002216 Ang= 0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.728681719 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048767 -0.001176100 0.000002186 2 7 0.000137755 0.001552113 -0.000135820 3 6 -0.000551611 0.000661715 0.000541922 4 6 0.000413461 -0.000915187 -0.000399625 5 6 -0.000006699 -0.000064523 0.000116222 6 6 0.000079037 0.000083410 -0.000098416 7 6 -0.000179855 -0.000086720 0.000058949 8 6 0.000051437 0.000135338 -0.000155082 9 1 -0.000104094 -0.000076394 -0.000001722 10 1 0.000015826 0.000016385 0.000014936 11 1 -0.000017537 -0.000021722 0.000014846 12 1 0.000000062 0.000005553 -0.000027516 13 6 -0.000023025 0.000113613 0.000139175 14 1 0.000005460 -0.000056254 -0.000022090 15 1 0.000016248 0.000012540 -0.000068294 16 1 -0.000018855 -0.000061229 -0.000050441 17 8 0.000191128 -0.000046014 0.000098402 18 6 -0.000042341 -0.000053317 0.000038573 19 1 0.000023743 0.000010135 -0.000014178 20 1 0.000018052 0.000012804 0.000005453 21 1 -0.000001097 0.000001782 -0.000023189 22 1 0.000041672 -0.000047928 -0.000034291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552113 RMS 0.000308812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001153369 RMS 0.000201661 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 24 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.59D-04 DEPred=-1.56D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.1730D+00 4.0681D-01 Trust test= 1.02D+00 RLast= 1.36D-01 DXMaxT set to 6.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00215 0.00556 0.01285 0.01665 Eigenvalues --- 0.01876 0.02024 0.02132 0.02202 0.02258 Eigenvalues --- 0.02299 0.02347 0.02545 0.04326 0.06020 Eigenvalues --- 0.06194 0.06447 0.06861 0.12620 0.13187 Eigenvalues --- 0.14609 0.15208 0.15332 0.15640 0.15766 Eigenvalues --- 0.15850 0.15998 0.16215 0.16491 0.19641 Eigenvalues --- 0.21189 0.21671 0.22443 0.23416 0.23829 Eigenvalues --- 0.24275 0.28300 0.31985 0.32799 0.33537 Eigenvalues --- 0.34097 0.34386 0.34633 0.34730 0.34978 Eigenvalues --- 0.35458 0.35606 0.35629 0.36170 0.37176 Eigenvalues --- 0.39735 0.42418 0.43060 0.46843 0.47214 Eigenvalues --- 0.47553 0.48081 0.54003 0.898161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.99405560D-06 EMin= 1.31615835D-04 Quartic linear search produced a step of 0.04011. Iteration 1 RMS(Cart)= 0.00260872 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60298 -0.00008 0.00002 0.00009 0.00011 2.60309 R2 2.29814 -0.00001 -0.00005 0.00000 -0.00005 2.29809 R3 2.87043 -0.00001 -0.00001 -0.00016 -0.00017 2.87026 R4 2.67391 -0.00016 0.00010 0.00002 0.00011 2.67402 R5 1.90197 0.00004 0.00001 0.00007 0.00009 1.90206 R6 2.66094 -0.00004 -0.00010 -0.00017 -0.00027 2.66067 R7 2.63894 -0.00012 -0.00006 -0.00005 -0.00011 2.63883 R8 2.63227 0.00005 0.00003 0.00014 0.00017 2.63244 R9 2.85063 0.00000 -0.00001 -0.00001 -0.00002 2.85061 R10 2.62694 -0.00001 0.00000 -0.00014 -0.00014 2.62680 R11 2.04939 0.00001 -0.00001 0.00002 0.00001 2.04940 R12 2.62425 0.00009 0.00002 0.00023 0.00025 2.62450 R13 2.04688 -0.00000 -0.00000 0.00001 0.00001 2.04689 R14 2.62498 -0.00006 -0.00002 -0.00012 -0.00015 2.62483 R15 2.04735 0.00000 -0.00000 -0.00001 -0.00001 2.04734 R16 2.03810 0.00013 0.00002 0.00017 0.00019 2.03829 R17 2.05952 -0.00002 -0.00000 -0.00005 -0.00005 2.05947 R18 2.07204 0.00004 -0.00001 0.00015 0.00014 2.07218 R19 2.06863 -0.00002 -0.00003 -0.00005 -0.00008 2.06855 R20 2.06184 -0.00002 -0.00002 0.00001 -0.00001 2.06183 R21 2.06139 -0.00000 -0.00003 -0.00003 -0.00006 2.06133 R22 2.06206 0.00002 -0.00003 0.00007 0.00005 2.06210 A1 2.16483 -0.00034 -0.00011 -0.00063 -0.00073 2.16410 A2 2.00011 0.00019 0.00003 0.00033 0.00036 2.00047 A3 2.11820 0.00015 0.00008 0.00029 0.00037 2.11857 A4 2.24102 -0.00060 -0.00030 -0.00145 -0.00176 2.23926 A5 2.01408 0.00042 0.00047 0.00100 0.00147 2.01555 A6 2.01566 0.00026 -0.00003 0.00086 0.00083 2.01649 A7 2.05993 0.00033 0.00021 0.00053 0.00072 2.06065 A8 2.12289 -0.00043 -0.00027 -0.00061 -0.00090 2.12199 A9 2.10032 0.00010 0.00009 0.00009 0.00017 2.10049 A10 2.06448 -0.00010 -0.00004 -0.00016 -0.00020 2.06428 A11 2.11951 0.00004 -0.00002 0.00001 -0.00001 2.11950 A12 2.09920 0.00006 0.00006 0.00015 0.00021 2.09940 A13 2.12305 0.00001 -0.00003 0.00007 0.00004 2.12309 A14 2.07197 -0.00003 0.00003 -0.00022 -0.00019 2.07177 A15 2.08813 0.00002 -0.00000 0.00016 0.00015 2.08829 A16 2.08270 0.00003 0.00006 0.00007 0.00013 2.08282 A17 2.09592 0.00002 -0.00003 0.00017 0.00014 2.09606 A18 2.10456 -0.00004 -0.00003 -0.00024 -0.00027 2.10430 A19 2.10228 -0.00008 -0.00007 -0.00024 -0.00031 2.10197 A20 2.09975 0.00002 0.00002 -0.00007 -0.00006 2.09969 A21 2.08116 0.00006 0.00005 0.00031 0.00036 2.08152 A22 2.09350 0.00004 0.00001 0.00015 0.00016 2.09366 A23 2.08209 -0.00003 0.00004 0.00002 0.00005 2.08215 A24 2.10746 -0.00001 -0.00005 -0.00016 -0.00021 2.10725 A25 1.92928 -0.00000 0.00001 0.00005 0.00006 1.92934 A26 1.95978 0.00005 0.00001 0.00012 0.00013 1.95991 A27 1.95246 0.00002 -0.00008 0.00023 0.00015 1.95261 A28 1.86553 -0.00005 0.00001 -0.00038 -0.00038 1.86515 A29 1.87572 0.00003 0.00008 0.00042 0.00050 1.87622 A30 1.87673 -0.00006 -0.00001 -0.00047 -0.00048 1.87624 A31 1.89419 0.00002 0.00001 0.00021 0.00022 1.89441 A32 1.89269 -0.00002 0.00001 -0.00008 -0.00008 1.89261 A33 1.99215 0.00002 -0.00002 -0.00012 -0.00014 1.99201 A34 1.87556 0.00002 -0.00001 0.00024 0.00023 1.87578 A35 1.90107 -0.00002 -0.00001 -0.00016 -0.00017 1.90090 A36 1.90480 -0.00001 0.00003 -0.00007 -0.00003 1.90477 D1 -0.09133 0.00030 0.00047 0.00106 0.00154 -0.08978 D2 -3.05495 -0.00035 -0.00046 -0.00200 -0.00246 -3.05741 D3 3.06066 0.00032 0.00061 0.00121 0.00182 3.06248 D4 0.09704 -0.00032 -0.00033 -0.00186 -0.00219 0.09485 D5 2.09716 -0.00002 -0.00016 -0.00272 -0.00288 2.09428 D6 -2.15364 -0.00000 -0.00017 -0.00237 -0.00254 -2.15617 D7 -0.02639 -0.00002 -0.00014 -0.00259 -0.00273 -0.02913 D8 -1.03435 0.00001 -0.00003 -0.00257 -0.00261 -1.03696 D9 0.99804 0.00002 -0.00004 -0.00222 -0.00226 0.99578 D10 3.12528 0.00001 -0.00001 -0.00245 -0.00246 3.12282 D11 -2.67035 -0.00115 0.00000 0.00000 -0.00000 -2.67035 D12 0.48241 -0.00079 0.00217 -0.00183 0.00034 0.48275 D13 0.29314 -0.00049 0.00098 0.00308 0.00406 0.29720 D14 -2.83729 -0.00013 0.00315 0.00125 0.00440 -2.83289 D15 -3.12129 0.00020 0.00129 -0.00102 0.00028 -3.12102 D16 0.01914 0.00021 0.00135 -0.00096 0.00040 0.01954 D17 0.00928 -0.00017 -0.00084 0.00078 -0.00007 0.00922 D18 -3.13347 -0.00015 -0.00078 0.00084 0.00005 -3.13341 D19 3.12836 -0.00019 -0.00126 0.00137 0.00012 3.12847 D20 -0.03070 -0.00021 -0.00152 0.00195 0.00043 -0.03027 D21 -0.00181 0.00018 0.00096 -0.00050 0.00046 -0.00135 D22 3.12232 0.00016 0.00070 0.00007 0.00077 3.12309 D23 -0.01064 0.00006 0.00023 -0.00059 -0.00035 -0.01100 D24 3.13968 0.00004 0.00022 -0.00031 -0.00010 3.13958 D25 3.13210 0.00004 0.00017 -0.00065 -0.00047 3.13162 D26 -0.00077 0.00002 0.00015 -0.00037 -0.00022 -0.00098 D27 3.10076 0.00001 -0.00053 -0.00152 -0.00205 3.09871 D28 -1.10090 -0.00002 -0.00051 -0.00188 -0.00239 -1.10330 D29 1.01117 -0.00004 -0.00058 -0.00224 -0.00282 1.00835 D30 -0.04202 0.00003 -0.00047 -0.00146 -0.00193 -0.04394 D31 2.03951 0.00000 -0.00045 -0.00182 -0.00227 2.03723 D32 -2.13161 -0.00002 -0.00052 -0.00218 -0.00270 -2.13430 D33 0.00439 0.00004 0.00027 0.00011 0.00038 0.00476 D34 -3.13490 -0.00001 0.00002 0.00015 0.00017 -3.13474 D35 3.13717 0.00006 0.00028 -0.00017 0.00012 3.13729 D36 -0.00212 0.00001 0.00004 -0.00013 -0.00009 -0.00221 D37 0.00344 -0.00003 -0.00016 0.00018 0.00003 0.00347 D38 -3.13964 -0.00006 -0.00032 0.00026 -0.00006 -3.13970 D39 -3.14047 0.00002 0.00009 0.00015 0.00024 -3.14023 D40 -0.00036 -0.00001 -0.00007 0.00022 0.00015 -0.00021 D41 -0.00467 -0.00008 -0.00045 0.00001 -0.00044 -0.00511 D42 -3.12854 -0.00006 -0.00019 -0.00058 -0.00076 -3.12930 D43 3.13839 -0.00005 -0.00029 -0.00006 -0.00035 3.13804 D44 0.01452 -0.00003 -0.00002 -0.00065 -0.00067 0.01385 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.008632 0.001800 NO RMS Displacement 0.002610 0.001200 NO Predicted change in Energy=-1.740585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935297 -0.277128 0.862976 2 7 0 0.440120 -0.219742 0.813702 3 6 0 1.357469 -0.229735 1.891052 4 6 0 2.605986 0.393576 1.703812 5 6 0 3.521946 0.364580 2.752953 6 6 0 3.223629 -0.247510 3.964798 7 6 0 1.984494 -0.851058 4.135425 8 6 0 1.052575 -0.847975 3.105454 9 1 0 0.084572 -1.305369 3.236499 10 1 0 1.734859 -1.331118 5.074036 11 1 0 3.952442 -0.249741 4.766098 12 1 0 4.486503 0.840909 2.615595 13 6 0 2.957126 1.077631 0.406017 14 1 0 3.944295 1.534974 0.469653 15 1 0 2.984119 0.378785 -0.438561 16 1 0 2.243299 1.868886 0.155864 17 8 0 -1.572897 -0.437775 1.885988 18 6 0 -1.623082 -0.136871 -0.483970 19 1 0 -2.207700 -1.038990 -0.670631 20 1 0 -2.320559 0.700057 -0.429719 21 1 0 -0.939443 0.020828 -1.319747 22 1 0 0.832634 -0.007212 -0.088438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377496 0.000000 3 C 2.513158 1.415031 0.000000 4 C 3.701018 2.420625 1.407967 0.000000 5 C 4.883730 3.687787 2.404380 1.393026 0.000000 6 C 5.188338 4.204533 2.789855 2.429925 1.390042 7 C 4.423065 3.717189 2.411724 2.801448 2.398492 8 C 3.050608 2.453957 1.396408 2.432928 2.773507 9 H 2.780472 2.678609 2.141841 3.404861 3.852024 10 H 5.096436 4.589330 3.389226 3.884822 3.384745 11 H 6.255007 5.287602 3.873006 3.406523 2.148365 12 H 5.806686 4.554669 3.385571 2.137241 1.084494 13 C 4.146703 2.860892 2.544295 1.508477 2.517056 14 H 5.220042 3.934036 3.438930 2.148723 2.600319 15 H 4.181632 2.897986 2.905750 2.175538 3.236545 16 H 3.899854 2.836648 2.863526 2.168922 3.262322 17 O 1.216098 2.291195 2.937746 4.264668 5.229993 18 C 1.518875 2.438775 3.812222 4.790906 6.099216 19 H 2.133400 3.144100 4.464028 5.555340 6.820541 20 H 2.131878 3.164408 4.447290 5.377428 6.661592 21 H 2.202970 2.551994 3.955732 4.674496 6.050540 22 H 2.025740 1.006525 2.059939 2.552953 3.929902 6 7 8 9 10 6 C 0.000000 7 C 1.388826 0.000000 8 C 2.410914 1.389001 0.000000 9 H 3.391632 2.150389 1.078616 0.000000 10 H 2.149663 1.083405 2.138750 2.469951 0.000000 11 H 1.083169 2.152243 3.394827 4.291206 2.486337 12 H 2.144728 3.381225 3.857999 4.936500 4.281726 13 C 3.806829 4.309796 3.823904 4.684217 5.393182 14 H 3.989066 4.792896 4.581260 5.533575 5.856315 15 H 4.454120 4.840776 4.218512 4.974918 5.905349 16 H 4.466336 4.827213 4.183210 4.922023 5.889563 17 O 5.231091 4.229161 2.923775 2.307336 4.680060 18 C 6.579847 5.904530 4.533075 4.257153 6.602532 19 H 7.184218 6.380281 4.992464 4.537745 6.973544 20 H 7.137765 6.463744 5.125611 4.821570 7.131859 21 H 6.732726 6.250480 4.930047 4.854563 7.061169 22 H 4.712041 4.458686 3.310016 3.646918 5.405356 11 12 13 14 15 11 H 0.000000 12 H 2.469697 0.000000 13 C 4.665071 2.697641 0.000000 14 H 4.652388 2.319651 1.089823 0.000000 15 H 5.331152 3.434907 1.096552 1.756009 0.000000 16 H 5.353878 3.484103 1.094628 1.761632 1.767076 17 O 6.233760 6.235679 5.000788 6.028031 5.180414 18 C 7.659140 6.920288 4.821348 5.890684 4.636191 19 H 8.253986 7.690621 5.684601 6.765544 5.386921 20 H 8.200560 7.458544 5.356769 6.383914 5.314405 21 H 7.812891 6.752802 4.390711 5.417148 4.037197 22 H 5.775686 4.624053 2.436152 3.517420 2.213700 16 17 18 19 20 16 H 0.000000 17 O 4.783029 0.000000 18 C 4.402426 2.389511 0.000000 19 H 5.380542 2.701988 1.091073 0.000000 20 H 4.747407 2.686291 1.090810 1.759279 0.000000 21 H 3.965172 3.299746 1.091218 1.775681 1.777916 22 H 2.359958 3.141707 2.490742 3.262996 3.249512 21 22 21 H 0.000000 22 H 2.158046 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0649342 0.7675732 0.5709717 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.5300733832 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.49D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.54D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000320 0.001451 0.000124 Rot= 1.000000 0.000017 -0.000046 0.000130 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(RB3LYP) = -479.728683658 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105540 -0.001199781 -0.000086879 2 7 0.000116412 0.001526172 -0.000064256 3 6 -0.000577742 0.000575961 0.000477315 4 6 0.000412748 -0.000886257 -0.000393566 5 6 -0.000010245 -0.000008709 0.000043547 6 6 0.000025352 0.000016264 -0.000025288 7 6 -0.000034312 -0.000011306 0.000006528 8 6 -0.000001107 0.000015166 -0.000002638 9 1 -0.000007419 -0.000011408 -0.000004772 10 1 0.000004303 0.000004531 0.000003794 11 1 -0.000003130 -0.000003597 0.000002679 12 1 0.000003132 0.000002305 -0.000008807 13 6 -0.000012308 0.000024908 0.000061003 14 1 0.000006475 -0.000014012 -0.000007332 15 1 0.000000444 0.000000323 -0.000023913 16 1 -0.000008740 -0.000023482 -0.000013076 17 8 -0.000001746 0.000003851 0.000040532 18 6 -0.000000811 -0.000027494 0.000005876 19 1 0.000005572 0.000005762 0.000001904 20 1 -0.000002546 0.000009890 -0.000000520 21 1 -0.000002699 0.000004594 -0.000007945 22 1 -0.000017172 -0.000003681 -0.000004185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526172 RMS 0.000297053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104230 RMS 0.000163296 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 24 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.94D-06 DEPred=-1.74D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 1.1730D+00 3.5476D-02 Trust test= 1.11D+00 RLast= 1.18D-02 DXMaxT set to 6.97D-01 ITU= 1 1 0 Eigenvalues --- 0.00013 0.00211 0.00542 0.01295 0.01665 Eigenvalues --- 0.01870 0.02018 0.02142 0.02200 0.02258 Eigenvalues --- 0.02304 0.02348 0.02549 0.04337 0.06010 Eigenvalues --- 0.06158 0.06440 0.06838 0.12581 0.13277 Eigenvalues --- 0.14598 0.15149 0.15371 0.15639 0.15766 Eigenvalues --- 0.15849 0.15997 0.16200 0.16494 0.19596 Eigenvalues --- 0.21171 0.21689 0.22413 0.23377 0.23695 Eigenvalues --- 0.24347 0.28022 0.31948 0.32803 0.33385 Eigenvalues --- 0.34146 0.34325 0.34642 0.34724 0.35002 Eigenvalues --- 0.35459 0.35605 0.35634 0.36176 0.37060 Eigenvalues --- 0.40121 0.42183 0.43397 0.46826 0.47203 Eigenvalues --- 0.47419 0.48101 0.51574 0.899031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.62631814D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.84832 -0.84832 Iteration 1 RMS(Cart)= 0.00176375 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60309 -0.00005 0.00009 -0.00024 -0.00015 2.60294 R2 2.29809 0.00003 -0.00004 0.00012 0.00007 2.29817 R3 2.87026 0.00000 -0.00015 0.00010 -0.00005 2.87021 R4 2.67402 -0.00004 0.00009 -0.00013 -0.00004 2.67398 R5 1.90206 -0.00000 0.00007 -0.00008 -0.00001 1.90205 R6 2.66067 -0.00000 -0.00023 0.00021 -0.00002 2.66065 R7 2.63883 -0.00000 -0.00009 0.00007 -0.00002 2.63881 R8 2.63244 0.00001 0.00014 -0.00011 0.00004 2.63247 R9 2.85061 -0.00002 -0.00002 -0.00009 -0.00010 2.85051 R10 2.62680 -0.00001 -0.00012 0.00008 -0.00004 2.62676 R11 2.04940 0.00000 0.00001 0.00001 0.00001 2.04941 R12 2.62450 0.00002 0.00021 -0.00015 0.00007 2.62457 R13 2.04689 -0.00000 0.00001 -0.00001 0.00000 2.04690 R14 2.62483 -0.00001 -0.00013 0.00011 -0.00001 2.62482 R15 2.04734 0.00000 -0.00001 0.00001 -0.00000 2.04734 R16 2.03829 0.00001 0.00016 -0.00014 0.00002 2.03831 R17 2.05947 -0.00000 -0.00004 0.00004 -0.00000 2.05947 R18 2.07218 0.00002 0.00012 -0.00004 0.00008 2.07227 R19 2.06855 -0.00001 -0.00007 0.00003 -0.00005 2.06850 R20 2.06183 -0.00001 -0.00001 0.00004 0.00003 2.06186 R21 2.06133 0.00001 -0.00005 0.00002 -0.00003 2.06131 R22 2.06210 0.00001 0.00004 -0.00002 0.00002 2.06213 A1 2.16410 -0.00004 -0.00062 0.00052 -0.00010 2.16400 A2 2.00047 0.00003 0.00031 -0.00018 0.00013 2.00060 A3 2.11857 0.00001 0.00031 -0.00035 -0.00003 2.11853 A4 2.23926 -0.00004 -0.00149 0.00126 -0.00023 2.23903 A5 2.01555 0.00009 0.00125 -0.00112 0.00013 2.01568 A6 2.01649 0.00003 0.00070 -0.00040 0.00030 2.01679 A7 2.06065 0.00001 0.00061 -0.00063 -0.00002 2.06063 A8 2.12199 -0.00003 -0.00076 0.00071 -0.00005 2.12194 A9 2.10049 0.00001 0.00015 -0.00008 0.00007 2.10056 A10 2.06428 -0.00001 -0.00017 0.00011 -0.00005 2.06423 A11 2.11950 -0.00001 -0.00001 -0.00005 -0.00006 2.11945 A12 2.09940 0.00002 0.00017 -0.00007 0.00011 2.09951 A13 2.12309 0.00000 0.00003 -0.00003 0.00000 2.12310 A14 2.07177 -0.00001 -0.00016 0.00010 -0.00007 2.07171 A15 2.08829 0.00001 0.00013 -0.00007 0.00006 2.08835 A16 2.08282 0.00000 0.00011 -0.00007 0.00004 2.08286 A17 2.09606 0.00000 0.00012 -0.00007 0.00005 2.09611 A18 2.10430 -0.00001 -0.00023 0.00015 -0.00008 2.10421 A19 2.10197 -0.00001 -0.00026 0.00022 -0.00004 2.10193 A20 2.09969 -0.00000 -0.00005 -0.00000 -0.00005 2.09964 A21 2.08152 0.00001 0.00031 -0.00021 0.00009 2.08161 A22 2.09366 -0.00000 0.00014 -0.00015 -0.00001 2.09365 A23 2.08215 -0.00000 0.00005 -0.00004 0.00001 2.08215 A24 2.10725 0.00000 -0.00018 0.00018 0.00000 2.10726 A25 1.92934 0.00000 0.00005 0.00002 0.00007 1.92942 A26 1.95991 0.00001 0.00011 -0.00005 0.00006 1.95997 A27 1.95261 -0.00000 0.00013 -0.00013 0.00000 1.95261 A28 1.86515 -0.00001 -0.00032 0.00016 -0.00015 1.86500 A29 1.87622 0.00001 0.00042 -0.00018 0.00024 1.87646 A30 1.87624 -0.00002 -0.00041 0.00018 -0.00023 1.87602 A31 1.89441 -0.00000 0.00019 -0.00017 0.00002 1.89443 A32 1.89261 -0.00000 -0.00007 0.00004 -0.00003 1.89258 A33 1.99201 0.00001 -0.00012 0.00021 0.00009 1.99210 A34 1.87578 0.00000 0.00019 -0.00018 0.00001 1.87579 A35 1.90090 -0.00000 -0.00015 -0.00000 -0.00015 1.90075 A36 1.90477 -0.00001 -0.00003 0.00009 0.00006 1.90483 D1 -0.08978 0.00031 0.00131 0.00043 0.00173 -0.08805 D2 -3.05741 -0.00030 -0.00209 0.00232 0.00023 -3.05718 D3 3.06248 0.00031 0.00154 0.00039 0.00194 3.06441 D4 0.09485 -0.00030 -0.00186 0.00229 0.00043 0.09528 D5 2.09428 0.00000 -0.00245 -0.00301 -0.00546 2.08882 D6 -2.15617 0.00000 -0.00215 -0.00330 -0.00545 -2.16163 D7 -0.02913 -0.00000 -0.00232 -0.00302 -0.00534 -0.03447 D8 -1.03696 0.00000 -0.00221 -0.00305 -0.00526 -1.04222 D9 0.99578 0.00000 -0.00192 -0.00334 -0.00526 0.99052 D10 3.12282 -0.00000 -0.00209 -0.00306 -0.00514 3.11768 D11 -2.67035 -0.00110 -0.00000 0.00000 -0.00000 -2.67035 D12 0.48275 -0.00074 0.00029 -0.00023 0.00005 0.48280 D13 0.29720 -0.00049 0.00345 -0.00196 0.00149 0.29868 D14 -2.83289 -0.00012 0.00373 -0.00219 0.00154 -2.83135 D15 -3.12102 0.00019 0.00023 -0.00029 -0.00006 -3.12107 D16 0.01954 0.00021 0.00034 -0.00021 0.00013 0.01966 D17 0.00922 -0.00017 -0.00006 -0.00006 -0.00011 0.00910 D18 -3.13341 -0.00015 0.00005 0.00003 0.00007 -3.13334 D19 3.12847 -0.00020 0.00010 -0.00004 0.00006 3.12854 D20 -0.03027 -0.00022 0.00036 -0.00017 0.00019 -0.03008 D21 -0.00135 0.00018 0.00039 -0.00027 0.00012 -0.00123 D22 3.12309 0.00016 0.00065 -0.00041 0.00025 3.12334 D23 -0.01100 0.00007 -0.00030 0.00037 0.00007 -0.01092 D24 3.13958 0.00004 -0.00008 0.00010 0.00002 3.13960 D25 3.13162 0.00005 -0.00040 0.00029 -0.00011 3.13151 D26 -0.00098 0.00003 -0.00018 0.00002 -0.00016 -0.00114 D27 3.09871 -0.00000 -0.00174 0.00066 -0.00108 3.09763 D28 -1.10330 -0.00001 -0.00203 0.00084 -0.00119 -1.10449 D29 1.00835 -0.00002 -0.00239 0.00095 -0.00144 1.00691 D30 -0.04394 0.00001 -0.00163 0.00074 -0.00089 -0.04484 D31 2.03723 0.00001 -0.00193 0.00093 -0.00100 2.03623 D32 -2.13430 -0.00000 -0.00229 0.00103 -0.00125 -2.13555 D33 0.00476 0.00004 0.00032 -0.00036 -0.00004 0.00473 D34 -3.13474 -0.00001 0.00014 -0.00017 -0.00002 -3.13476 D35 3.13729 0.00006 0.00010 -0.00008 0.00002 3.13730 D36 -0.00221 0.00001 -0.00008 0.00011 0.00003 -0.00219 D37 0.00347 -0.00003 0.00002 0.00002 0.00004 0.00351 D38 -3.13970 -0.00006 -0.00005 0.00007 0.00001 -3.13969 D39 -3.14023 0.00001 0.00020 -0.00017 0.00003 -3.14020 D40 -0.00021 -0.00001 0.00013 -0.00013 -0.00000 -0.00021 D41 -0.00511 -0.00007 -0.00037 0.00029 -0.00008 -0.00520 D42 -3.12930 -0.00005 -0.00064 0.00043 -0.00022 -3.12951 D43 3.13804 -0.00005 -0.00030 0.00024 -0.00005 3.13799 D44 0.01385 -0.00003 -0.00057 0.00038 -0.00018 0.01367 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007532 0.001800 NO RMS Displacement 0.001764 0.001200 NO Predicted change in Energy=-8.358197D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935216 -0.275459 0.863234 2 7 0 0.440134 -0.218682 0.813634 3 6 0 1.357481 -0.229226 1.890953 4 6 0 2.606264 0.393542 1.703750 5 6 0 3.522180 0.364033 2.752941 6 6 0 3.223571 -0.248087 3.964674 7 6 0 1.984150 -0.851144 4.135236 8 6 0 1.052287 -0.847547 3.105226 9 1 0 0.084140 -1.304710 3.236106 10 1 0 1.734362 -1.331194 5.073810 11 1 0 3.952330 -0.250765 4.766024 12 1 0 4.486943 0.839967 2.615603 13 6 0 2.957524 1.077686 0.406097 14 1 0 3.944442 1.535535 0.469991 15 1 0 2.985278 0.378819 -0.438495 16 1 0 2.243218 1.868326 0.155477 17 8 0 -1.572619 -0.434219 1.886710 18 6 0 -1.623335 -0.137412 -0.483742 19 1 0 -2.203880 -1.042028 -0.671130 20 1 0 -2.324545 0.696345 -0.429063 21 1 0 -0.940299 0.023780 -1.319364 22 1 0 0.832681 -0.007561 -0.088818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377415 0.000000 3 C 2.512927 1.415010 0.000000 4 C 3.700826 2.420588 1.407958 0.000000 5 C 4.883475 3.687747 2.404351 1.393045 0.000000 6 C 5.187986 4.204455 2.789797 2.429925 1.390019 7 C 4.422682 3.717128 2.411702 2.801499 2.398527 8 C 3.050243 2.453895 1.396397 2.432957 2.773518 9 H 2.780102 2.678537 2.141845 3.404891 3.852047 10 H 5.096094 4.589315 3.389241 3.884873 3.384748 11 H 6.254637 5.287527 3.872950 3.406545 2.148373 12 H 5.806444 4.554613 3.385532 2.137224 1.084501 13 C 4.146493 2.860753 2.544200 1.508423 2.517104 14 H 5.219713 3.933896 3.438878 2.148727 2.600497 15 H 4.182446 2.898722 2.906161 2.175565 3.236317 16 H 3.898612 2.835469 2.862889 2.168857 3.262739 17 O 1.216137 2.291097 2.937265 4.264004 5.229201 18 C 1.518851 2.438789 3.812200 4.791299 6.099499 19 H 2.133403 3.142170 4.461861 5.553234 6.818287 20 H 2.131823 3.166231 4.449322 5.380842 6.664816 21 H 2.203021 2.552266 3.956000 4.674832 6.050881 22 H 2.025742 1.006520 2.060107 2.553386 3.930278 6 7 8 9 10 6 C 0.000000 7 C 1.388861 0.000000 8 C 2.410908 1.388993 0.000000 9 H 3.391650 2.150394 1.078627 0.000000 10 H 2.149663 1.083403 2.138800 2.470038 0.000000 11 H 1.083170 2.152227 3.394797 4.291193 2.486250 12 H 2.144752 3.381289 3.858017 4.936531 4.281755 13 C 3.806826 4.309794 3.823839 4.684132 5.393178 14 H 3.989206 4.793016 4.581277 5.533562 5.856427 15 H 4.453953 4.840877 4.218814 4.975296 5.905459 16 H 4.466574 4.827124 4.182739 4.921387 5.889471 17 O 5.230299 4.228511 2.923313 2.307267 4.679562 18 C 6.579754 5.904094 4.532543 4.256211 6.601942 19 H 7.181800 6.377868 4.990122 4.535475 6.971206 20 H 7.139921 6.464705 5.126188 4.820732 7.132129 21 H 6.732963 6.250645 4.930173 4.854552 7.061335 22 H 4.712219 4.458716 3.309943 3.646646 5.405346 11 12 13 14 15 11 H 0.000000 12 H 2.469781 0.000000 13 C 4.665124 2.697693 0.000000 14 H 4.652615 2.319865 1.089823 0.000000 15 H 5.330909 3.434410 1.096596 1.755943 0.000000 16 H 5.354321 3.484831 1.094603 1.761770 1.766943 17 O 6.232910 6.234832 5.000027 6.027021 5.180930 18 C 7.659043 6.920745 4.822090 5.891392 4.637656 19 H 8.251525 7.688409 5.682755 6.763716 5.385191 20 H 8.202750 7.462372 5.361266 6.388484 5.319317 21 H 7.813139 6.753154 4.391009 5.417369 4.038829 22 H 5.775885 4.624482 2.436732 3.518021 2.214777 16 17 18 19 20 16 H 0.000000 17 O 4.781160 0.000000 18 C 4.402478 2.389500 0.000000 19 H 5.378673 2.703788 1.091090 0.000000 20 H 4.751808 2.684469 1.090796 1.759290 0.000000 21 H 3.963873 3.299772 1.091230 1.775610 1.777952 22 H 2.359713 3.141689 2.490951 3.260354 3.252587 21 22 21 H 0.000000 22 H 2.158398 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0650036 0.7676092 0.5710399 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.5417668541 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.49D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.54D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000044 0.001206 0.000175 Rot= 1.000000 0.000056 -0.000024 0.000175 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(RB3LYP) = -479.728683736 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044768 -0.001184642 -0.000043359 2 7 0.000114311 0.001488495 -0.000070792 3 6 -0.000546803 0.000590715 0.000460169 4 6 0.000391624 -0.000887528 -0.000351967 5 6 0.000001146 -0.000002865 0.000010416 6 6 0.000004461 0.000003914 -0.000004966 7 6 -0.000007047 -0.000002459 -0.000005391 8 6 -0.000000525 0.000001537 0.000009012 9 1 -0.000000994 0.000002334 0.000001427 10 1 -0.000000670 0.000001367 0.000000315 11 1 -0.000000067 0.000001262 -0.000000648 12 1 0.000000888 0.000000430 -0.000000369 13 6 0.000003174 -0.000003882 0.000007776 14 1 -0.000000918 0.000001016 -0.000000799 15 1 -0.000003561 -0.000001899 -0.000000278 16 1 -0.000000195 0.000001347 -0.000001298 17 8 0.000001884 -0.000004462 -0.000001749 18 6 -0.000004150 0.000001235 -0.000007394 19 1 0.000001380 -0.000001452 0.000002200 20 1 0.000002312 -0.000000399 -0.000000399 21 1 0.000001817 0.000000339 0.000000637 22 1 -0.000002836 -0.000004404 -0.000002545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488495 RMS 0.000290408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099263 RMS 0.000161927 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 24 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.75D-08 DEPred=-8.36D-08 R= 9.27D-01 Trust test= 9.27D-01 RLast= 1.38D-02 DXMaxT set to 6.97D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00013 0.00223 0.00519 0.01370 0.01666 Eigenvalues --- 0.01898 0.02009 0.02129 0.02202 0.02260 Eigenvalues --- 0.02300 0.02348 0.02543 0.04351 0.05988 Eigenvalues --- 0.06118 0.06473 0.06811 0.12567 0.13096 Eigenvalues --- 0.14596 0.15200 0.15383 0.15642 0.15766 Eigenvalues --- 0.15858 0.15993 0.16239 0.16493 0.19681 Eigenvalues --- 0.21171 0.21660 0.22550 0.23413 0.23630 Eigenvalues --- 0.24302 0.27719 0.31586 0.32803 0.33372 Eigenvalues --- 0.34141 0.34381 0.34642 0.34722 0.34996 Eigenvalues --- 0.35455 0.35607 0.35633 0.36178 0.37218 Eigenvalues --- 0.40226 0.41883 0.43344 0.46802 0.47164 Eigenvalues --- 0.47379 0.48068 0.50365 0.898871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.26552250D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85570 0.17733 -0.03304 Iteration 1 RMS(Cart)= 0.00022114 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60294 -0.00000 0.00003 -0.00001 0.00001 2.60295 R2 2.29817 -0.00000 -0.00001 0.00001 -0.00001 2.29816 R3 2.87021 0.00000 0.00000 0.00002 0.00002 2.87023 R4 2.67398 -0.00001 0.00001 -0.00003 -0.00002 2.67396 R5 1.90205 0.00000 0.00000 -0.00000 0.00000 1.90205 R6 2.66065 0.00000 -0.00001 0.00000 -0.00000 2.66065 R7 2.63881 0.00000 -0.00000 0.00001 0.00001 2.63882 R8 2.63247 0.00000 0.00000 0.00001 0.00001 2.63249 R9 2.85051 -0.00001 0.00001 -0.00003 -0.00002 2.85048 R10 2.62676 -0.00001 0.00000 -0.00002 -0.00002 2.62674 R11 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R12 2.62457 0.00000 -0.00000 0.00001 0.00001 2.62458 R13 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R14 2.62482 -0.00001 -0.00000 -0.00001 -0.00002 2.62480 R15 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R16 2.03831 0.00000 0.00000 -0.00000 -0.00000 2.03831 R17 2.05947 -0.00000 -0.00000 -0.00000 -0.00000 2.05947 R18 2.07227 0.00000 -0.00001 0.00001 0.00000 2.07227 R19 2.06850 0.00000 0.00000 0.00000 0.00001 2.06851 R20 2.06186 -0.00000 -0.00001 -0.00000 -0.00001 2.06185 R21 2.06131 -0.00000 0.00000 0.00000 0.00000 2.06131 R22 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 A1 2.16400 0.00000 -0.00001 0.00002 0.00001 2.16401 A2 2.00060 -0.00001 -0.00001 -0.00002 -0.00002 2.00058 A3 2.11853 0.00000 0.00002 -0.00000 0.00001 2.11855 A4 2.23903 0.00003 -0.00002 0.00004 0.00002 2.23905 A5 2.01568 0.00007 0.00003 -0.00006 -0.00002 2.01565 A6 2.01679 -0.00002 -0.00002 0.00003 0.00002 2.01681 A7 2.06063 0.00000 0.00003 -0.00001 0.00002 2.06065 A8 2.12194 -0.00000 -0.00002 0.00001 -0.00002 2.12192 A9 2.10056 -0.00000 -0.00000 0.00000 -0.00000 2.10055 A10 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06422 A11 2.11945 -0.00000 0.00001 -0.00001 -0.00000 2.11944 A12 2.09951 0.00000 -0.00001 0.00002 0.00001 2.09952 A13 2.12310 0.00000 0.00000 0.00000 0.00000 2.12310 A14 2.07171 -0.00000 0.00000 -0.00001 -0.00001 2.07170 A15 2.08835 0.00000 -0.00000 0.00001 0.00000 2.08835 A16 2.08286 -0.00000 -0.00000 -0.00000 -0.00000 2.08286 A17 2.09611 -0.00000 -0.00000 0.00000 -0.00000 2.09611 A18 2.10421 0.00000 0.00000 -0.00000 0.00000 2.10422 A19 2.10193 0.00000 -0.00000 0.00001 0.00000 2.10193 A20 2.09964 -0.00000 0.00001 -0.00001 -0.00000 2.09964 A21 2.08161 -0.00000 -0.00000 0.00000 -0.00000 2.08161 A22 2.09365 0.00000 0.00001 -0.00001 0.00000 2.09365 A23 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08216 A24 2.10726 -0.00000 -0.00001 0.00000 -0.00000 2.10725 A25 1.92942 0.00000 -0.00001 0.00003 0.00002 1.92944 A26 1.95997 -0.00000 -0.00000 0.00000 -0.00000 1.95996 A27 1.95261 0.00000 0.00000 -0.00001 -0.00001 1.95261 A28 1.86500 0.00000 0.00001 0.00000 0.00001 1.86501 A29 1.87646 -0.00000 -0.00002 0.00001 -0.00001 1.87645 A30 1.87602 -0.00000 0.00002 -0.00003 -0.00001 1.87600 A31 1.89443 -0.00000 0.00001 -0.00002 -0.00001 1.89442 A32 1.89258 0.00000 0.00000 -0.00000 -0.00000 1.89258 A33 1.99210 -0.00000 -0.00002 0.00000 -0.00002 1.99208 A34 1.87579 0.00000 0.00001 0.00002 0.00003 1.87582 A35 1.90075 0.00000 0.00002 0.00001 0.00003 1.90078 A36 1.90483 0.00000 -0.00001 -0.00001 -0.00002 1.90480 D1 -0.08805 0.00030 -0.00020 0.00004 -0.00016 -0.08821 D2 -3.05718 -0.00031 -0.00011 -0.00013 -0.00025 -3.05743 D3 3.06441 0.00030 -0.00022 0.00003 -0.00018 3.06423 D4 0.09528 -0.00030 -0.00014 -0.00014 -0.00027 0.09501 D5 2.08882 -0.00000 0.00069 -0.00004 0.00066 2.08947 D6 -2.16163 -0.00000 0.00070 -0.00002 0.00068 -2.16094 D7 -0.03447 -0.00000 0.00068 -0.00004 0.00064 -0.03382 D8 -1.04222 0.00000 0.00067 -0.00004 0.00063 -1.04159 D9 0.99052 0.00000 0.00068 -0.00002 0.00066 0.99118 D10 3.11768 0.00000 0.00066 -0.00004 0.00062 3.11830 D11 -2.67035 -0.00110 0.00000 0.00000 -0.00000 -2.67035 D12 0.48280 -0.00073 0.00000 -0.00014 -0.00013 0.48267 D13 0.29868 -0.00049 -0.00008 0.00016 0.00008 0.29877 D14 -2.83135 -0.00012 -0.00008 0.00003 -0.00005 -2.83140 D15 -3.12107 0.00020 0.00002 -0.00006 -0.00004 -3.12111 D16 0.01966 0.00021 -0.00001 -0.00003 -0.00003 0.01963 D17 0.00910 -0.00017 0.00001 0.00008 0.00009 0.00920 D18 -3.13334 -0.00015 -0.00001 0.00011 0.00010 -3.13325 D19 3.12854 -0.00020 -0.00001 0.00004 0.00004 3.12857 D20 -0.03008 -0.00023 -0.00001 0.00006 0.00004 -0.03004 D21 -0.00123 0.00017 -0.00000 -0.00010 -0.00010 -0.00133 D22 3.12334 0.00015 -0.00001 -0.00008 -0.00009 3.12324 D23 -0.01092 0.00006 -0.00002 -0.00001 -0.00003 -0.01095 D24 3.13960 0.00004 -0.00001 -0.00002 -0.00003 3.13957 D25 3.13151 0.00005 0.00000 -0.00003 -0.00003 3.13148 D26 -0.00114 0.00003 0.00002 -0.00005 -0.00003 -0.00118 D27 3.09763 -0.00001 0.00009 0.00019 0.00028 3.09791 D28 -1.10449 -0.00000 0.00009 0.00021 0.00030 -1.10418 D29 1.00691 -0.00001 0.00011 0.00016 0.00028 1.00719 D30 -0.04484 0.00001 0.00007 0.00022 0.00028 -0.04455 D31 2.03623 0.00001 0.00007 0.00024 0.00031 2.03654 D32 -2.13555 0.00001 0.00009 0.00019 0.00028 -2.13527 D33 0.00473 0.00004 0.00002 -0.00005 -0.00003 0.00470 D34 -3.13476 -0.00001 0.00001 -0.00001 -0.00000 -3.13476 D35 3.13730 0.00006 0.00000 -0.00003 -0.00003 3.13727 D36 -0.00219 0.00001 -0.00001 0.00000 -0.00000 -0.00219 D37 0.00351 -0.00003 -0.00001 0.00003 0.00002 0.00353 D38 -3.13969 -0.00006 -0.00000 0.00005 0.00005 -3.13964 D39 -3.14020 0.00001 0.00000 -0.00001 -0.00000 -3.14020 D40 -0.00021 -0.00001 0.00001 0.00002 0.00002 -0.00019 D41 -0.00520 -0.00007 -0.00000 0.00004 0.00004 -0.00515 D42 -3.12951 -0.00005 0.00001 0.00003 0.00004 -3.12948 D43 3.13799 -0.00005 -0.00000 0.00002 0.00001 3.13800 D44 0.01367 -0.00002 0.00000 0.00000 0.00001 0.01368 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000917 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-4.506098D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3774 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2161 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5189 -DE/DX = 0.0 ! ! R4 R(2,3) 1.415 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0065 -DE/DX = 0.0 ! ! R6 R(3,4) 1.408 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3964 -DE/DX = 0.0 ! ! R8 R(4,5) 1.393 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5084 -DE/DX = 0.0 ! ! R10 R(5,6) 1.39 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3889 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0832 -DE/DX = 0.0 ! ! R14 R(7,8) 1.389 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0834 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0786 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0898 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0966 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0946 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0911 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0908 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.9881 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.6259 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.383 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.2871 -DE/DX = 0.0 ! ! A5 A(1,2,22) 115.4899 -DE/DX = 0.0001 ! ! A6 A(3,2,22) 115.5537 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0654 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.5782 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.353 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.2714 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.4353 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.2932 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6444 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.7001 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6536 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.339 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.0982 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.5626 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.4317 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.3007 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.2676 -DE/DX = 0.0 ! ! A22 A(3,8,7) 119.9573 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2985 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.7369 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.5475 -DE/DX = 0.0 ! ! A26 A(4,13,15) 112.2978 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.8766 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.8566 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5132 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.4878 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5428 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.4368 -DE/DX = 0.0 ! ! A33 A(1,18,21) 114.139 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4751 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.905 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.1385 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -5.0448 -DE/DX = 0.0003 ! ! D2 D(17,1,2,22) -175.1634 -DE/DX = -0.0003 ! ! D3 D(18,1,2,3) 175.5779 -DE/DX = 0.0003 ! ! D4 D(18,1,2,22) 5.4592 -DE/DX = -0.0003 ! ! D5 D(2,1,18,19) 119.6804 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -123.8521 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -1.9747 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -59.7148 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 56.7527 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 178.6301 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -153.0 -DE/DX = -0.0011 ! ! D12 D(1,2,3,8) 27.6625 -DE/DX = -0.0007 ! ! D13 D(22,2,3,4) 17.1134 -DE/DX = -0.0005 ! ! D14 D(22,2,3,8) -162.2242 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) -178.8243 -DE/DX = 0.0002 ! ! D16 D(2,3,4,13) 1.1267 -DE/DX = 0.0002 ! ! D17 D(8,3,4,5) 0.5217 -DE/DX = -0.0002 ! ! D18 D(8,3,4,13) -179.5273 -DE/DX = -0.0002 ! ! D19 D(2,3,8,7) 179.2519 -DE/DX = -0.0002 ! ! D20 D(2,3,8,9) -1.7235 -DE/DX = -0.0002 ! ! D21 D(4,3,8,7) -0.0706 -DE/DX = 0.0002 ! ! D22 D(4,3,8,9) 178.9539 -DE/DX = 0.0002 ! ! D23 D(3,4,5,6) -0.6259 -DE/DX = 0.0001 ! ! D24 D(3,4,5,12) 179.886 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 179.4225 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) -0.0656 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) 177.4809 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -63.2824 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 57.6917 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -2.569 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 116.6676 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -122.3583 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.2708 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) -179.6085 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 179.7541 -DE/DX = 0.0001 ! ! D36 D(12,5,6,11) -0.1252 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.2012 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) -179.8909 -DE/DX = -0.0001 ! ! D39 D(11,6,7,8) -179.9201 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) -0.0122 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.2977 -DE/DX = -0.0001 ! ! D42 D(6,7,8,9) -179.308 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 179.7935 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.7832 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02725817 RMS(Int)= 0.01151708 Iteration 2 RMS(Cart)= 0.00062337 RMS(Int)= 0.01151095 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.01151095 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01151095 Iteration 1 RMS(Cart)= 0.01504384 RMS(Int)= 0.00630051 Iteration 2 RMS(Cart)= 0.00828154 RMS(Int)= 0.00703482 Iteration 3 RMS(Cart)= 0.00454413 RMS(Int)= 0.00794896 Iteration 4 RMS(Cart)= 0.00248870 RMS(Int)= 0.00855416 Iteration 5 RMS(Cart)= 0.00136155 RMS(Int)= 0.00890955 Iteration 6 RMS(Cart)= 0.00074445 RMS(Int)= 0.00911018 Iteration 7 RMS(Cart)= 0.00040691 RMS(Int)= 0.00922158 Iteration 8 RMS(Cart)= 0.00022238 RMS(Int)= 0.00928296 Iteration 9 RMS(Cart)= 0.00012152 RMS(Int)= 0.00931665 Iteration 10 RMS(Cart)= 0.00006640 RMS(Int)= 0.00933510 Iteration 11 RMS(Cart)= 0.00003628 RMS(Int)= 0.00934519 Iteration 12 RMS(Cart)= 0.00001982 RMS(Int)= 0.00935071 Iteration 13 RMS(Cart)= 0.00001083 RMS(Int)= 0.00935373 Iteration 14 RMS(Cart)= 0.00000592 RMS(Int)= 0.00935537 Iteration 15 RMS(Cart)= 0.00000323 RMS(Int)= 0.00935628 Iteration 16 RMS(Cart)= 0.00000177 RMS(Int)= 0.00935677 Iteration 17 RMS(Cart)= 0.00000097 RMS(Int)= 0.00935704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920938 -0.248714 0.863976 2 7 0 0.454416 -0.302999 0.801948 3 6 0 1.375487 -0.301400 1.876130 4 6 0 2.596617 0.377597 1.700880 5 6 0 3.502938 0.389953 2.758817 6 6 0 3.216539 -0.225845 3.971561 7 6 0 1.997035 -0.869733 4.136324 8 6 0 1.075501 -0.907934 3.097709 9 1 0 0.119929 -1.391525 3.226284 10 1 0 1.753572 -1.346551 5.078204 11 1 0 3.936580 -0.194355 4.780213 12 1 0 4.448780 0.904459 2.628512 13 6 0 2.929999 1.074822 0.405472 14 1 0 3.894889 1.576436 0.478282 15 1 0 2.997371 0.376542 -0.437458 16 1 0 2.183580 1.832458 0.146230 17 8 0 -1.558698 -0.321160 1.897254 18 6 0 -1.609743 -0.102787 -0.481830 19 1 0 -2.262550 -0.964336 -0.632742 20 1 0 -2.241882 0.786051 -0.451268 21 1 0 -0.924370 -0.025701 -1.327841 22 1 0 0.842036 -0.115277 -0.107805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377821 0.000000 3 C 2.510139 1.415006 0.000000 4 C 3.669586 2.420809 1.408157 0.000000 5 C 4.854791 3.688226 2.404819 1.393127 0.000000 6 C 5.174584 4.204964 2.790343 2.429905 1.389956 7 C 4.428148 3.717382 2.412012 2.801199 2.398348 8 C 3.067557 2.454020 1.396471 2.432594 2.773411 9 H 2.823105 2.678465 2.141895 3.404502 3.851875 10 H 5.110574 4.589464 3.389479 3.884550 3.384565 11 H 6.239820 5.288087 3.873546 3.406600 2.148372 12 H 5.768645 4.555133 3.386045 2.137427 1.084579 13 C 4.097766 2.860786 2.544274 1.508426 2.517050 14 H 5.164506 3.933687 3.439133 2.148831 2.600425 15 H 4.175861 2.909385 2.905650 2.175568 3.236040 16 H 3.805846 2.824916 2.863375 2.168907 3.262995 17 O 1.216408 2.291867 2.934328 4.218230 5.183448 18 C 1.518862 2.439042 3.809334 4.763241 6.073228 19 H 2.133589 3.142865 4.468695 5.555004 6.824780 20 H 2.132018 3.166481 4.436743 5.311276 6.592761 21 H 2.203136 2.552243 3.953578 4.661883 6.039421 22 H 2.017483 1.006548 2.062816 2.567649 3.943752 6 7 8 9 10 6 C 0.000000 7 C 1.388859 0.000000 8 C 2.410997 1.389030 0.000000 9 H 3.391644 2.150342 1.078662 0.000000 10 H 2.149631 1.083406 2.138814 2.469903 0.000000 11 H 1.083222 2.152339 3.394965 4.291240 2.486339 12 H 2.144711 3.381169 3.857968 4.936378 4.281610 13 C 3.806682 4.309405 3.823431 4.683625 5.392722 14 H 3.988906 4.792376 4.580660 5.532688 5.855628 15 H 4.455373 4.844931 4.223845 4.982844 5.910889 16 H 4.465061 4.822602 4.177178 4.913192 5.883483 17 O 5.207181 4.237642 2.953710 2.393698 4.705423 18 C 6.568169 5.909688 4.546637 4.289839 6.616103 19 H 7.194817 6.395077 5.006199 4.555302 6.992155 20 H 7.097867 6.461892 5.144887 4.883070 7.147497 21 H 6.728362 6.253327 4.935921 4.867863 7.067774 22 H 4.721411 4.462719 3.310307 3.642307 5.407553 11 12 13 14 15 11 H 0.000000 12 H 2.469728 0.000000 13 C 4.665016 2.697708 0.000000 14 H 4.652317 2.319879 1.089922 0.000000 15 H 5.332179 3.432995 1.096661 1.756094 0.000000 16 H 5.353016 3.486264 1.094696 1.761926 1.767099 17 O 6.206901 6.174680 4.931793 5.946088 5.166762 18 C 7.645861 6.884365 4.773189 5.834603 4.632195 19 H 8.265722 7.692211 5.674383 6.753070 5.431653 20 H 8.154937 7.366412 5.250309 6.256895 5.255251 21 H 7.808048 6.737111 4.367115 5.390194 4.041613 22 H 5.785774 4.640678 2.457515 3.539111 2.235179 16 17 18 19 20 16 H 0.000000 17 O 4.659271 0.000000 18 C 4.304525 2.389630 0.000000 19 H 5.310078 2.703694 1.091420 0.000000 20 H 4.586577 2.684811 1.091131 1.759891 0.000000 21 H 3.909603 3.300136 1.091519 1.776210 1.778527 22 H 2.378644 3.134672 2.480176 3.261121 3.231239 21 22 21 H 0.000000 22 H 2.148651 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0612550 0.7696913 0.5762816 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.8200125343 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.03D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.005902 0.005824 -0.000276 Rot= 0.999994 0.001162 -0.000280 0.003317 Ang= 0.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.728087898 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001389861 -0.001372796 0.001882159 2 7 -0.000328290 0.000773815 -0.001890596 3 6 -0.001474351 0.005539741 0.002900087 4 6 0.001020854 -0.002397422 -0.000781433 5 6 0.000385685 -0.000236630 -0.000135055 6 6 -0.000277317 0.000234873 -0.000145454 7 6 -0.000300639 -0.000381572 0.000271365 8 6 0.000530358 -0.000769657 -0.001832829 9 1 -0.000338585 -0.000232033 0.000053265 10 1 0.000006142 0.000043927 0.000015895 11 1 -0.000047642 -0.000066449 -0.000026515 12 1 -0.000044311 -0.000006371 0.000034722 13 6 0.000107406 0.000018931 -0.000087453 14 1 -0.000012075 -0.000037116 0.000030472 15 1 -0.000079008 0.000102217 0.000073258 16 1 0.000028845 -0.000147665 0.000084394 17 8 0.001010827 -0.000353325 -0.000536312 18 6 -0.000127282 -0.000093468 -0.000156786 19 1 0.000151022 0.000203880 -0.000026471 20 1 0.000115186 -0.000195776 0.000036133 21 1 -0.000146378 -0.000086521 0.000089776 22 1 0.001209414 -0.000540582 0.000147379 ------------------------------------------------------------------- Cartesian Forces: Max 0.005539741 RMS 0.001021771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002616618 RMS 0.000648282 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 25 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00013 0.00223 0.00530 0.01371 0.01666 Eigenvalues --- 0.01898 0.02009 0.02128 0.02202 0.02260 Eigenvalues --- 0.02300 0.02349 0.02544 0.04351 0.05988 Eigenvalues --- 0.06118 0.06472 0.06812 0.12568 0.13037 Eigenvalues --- 0.14600 0.15194 0.15382 0.15643 0.15765 Eigenvalues --- 0.15855 0.15993 0.16236 0.16493 0.19687 Eigenvalues --- 0.21161 0.21661 0.22548 0.23412 0.23626 Eigenvalues --- 0.24301 0.27715 0.31586 0.32803 0.33370 Eigenvalues --- 0.34142 0.34381 0.34641 0.34723 0.34996 Eigenvalues --- 0.35455 0.35607 0.35633 0.36177 0.37206 Eigenvalues --- 0.40221 0.41883 0.43337 0.46802 0.47165 Eigenvalues --- 0.47380 0.48069 0.50353 0.898871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.12849939D-04 EMin= 1.34833927D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02807546 RMS(Int)= 0.00046283 Iteration 2 RMS(Cart)= 0.00061646 RMS(Int)= 0.00007980 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00007980 Iteration 1 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000593 Iteration 2 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000749 Iteration 4 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000806 Iteration 5 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000839 Iteration 6 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60371 0.00037 0.00000 0.00085 0.00085 2.60456 R2 2.29868 -0.00096 0.00000 -0.00144 -0.00144 2.29724 R3 2.87023 0.00004 0.00000 -0.00023 -0.00023 2.87000 R4 2.67397 0.00002 0.00000 0.00292 0.00292 2.67689 R5 1.90210 0.00023 0.00000 0.00059 0.00059 1.90269 R6 2.66103 -0.00023 0.00000 -0.00298 -0.00294 2.65809 R7 2.63895 -0.00102 0.00000 -0.00171 -0.00167 2.63727 R8 2.63263 0.00007 0.00000 0.00130 0.00130 2.63393 R9 2.85051 -0.00011 0.00000 -0.00103 -0.00103 2.84948 R10 2.62664 0.00016 0.00000 -0.00052 -0.00055 2.62608 R11 2.04956 -0.00005 0.00000 -0.00010 -0.00010 2.04946 R12 2.62456 0.00006 0.00000 0.00115 0.00112 2.62568 R13 2.04699 -0.00005 0.00000 -0.00005 -0.00005 2.04694 R14 2.62489 -0.00025 0.00000 -0.00100 -0.00100 2.62389 R15 2.04734 -0.00001 0.00000 -0.00012 -0.00012 2.04722 R16 2.03838 0.00041 0.00000 0.00088 0.00088 2.03925 R17 2.05965 -0.00003 0.00000 -0.00004 -0.00004 2.05961 R18 2.07239 -0.00013 0.00000 -0.00001 -0.00001 2.07238 R19 2.06868 -0.00014 0.00000 -0.00088 -0.00088 2.06780 R20 2.06248 -0.00025 0.00000 -0.00066 -0.00066 2.06183 R21 2.06194 -0.00023 0.00000 -0.00076 -0.00076 2.06118 R22 2.06267 -0.00017 0.00000 -0.00052 -0.00052 2.06215 A1 2.16428 -0.00095 0.00000 -0.00337 -0.00337 2.16091 A2 2.00048 0.00049 0.00000 0.00097 0.00096 2.00145 A3 2.11837 0.00045 0.00000 0.00237 0.00237 2.12074 A4 2.23387 -0.00226 0.00000 -0.00984 -0.00997 2.22390 A5 2.00176 0.00246 0.00000 0.01629 0.01617 2.01794 A6 2.02111 -0.00000 0.00000 0.00028 0.00013 2.02125 A7 2.06070 0.00211 0.00000 0.00762 0.00724 2.06794 A8 2.12203 -0.00262 0.00000 -0.00874 -0.00912 2.11291 A9 2.09969 0.00056 0.00000 0.00286 0.00262 2.10231 A10 2.06454 -0.00037 0.00000 -0.00158 -0.00152 2.06302 A11 2.11930 0.00023 0.00000 -0.00054 -0.00058 2.11873 A12 2.09934 0.00014 0.00000 0.00213 0.00210 2.10144 A13 2.12304 -0.00017 0.00000 -0.00067 -0.00068 2.12237 A14 2.07181 0.00011 0.00000 0.00043 0.00043 2.07225 A15 2.08827 0.00006 0.00000 0.00024 0.00025 2.08851 A16 2.08269 0.00022 0.00000 0.00183 0.00179 2.08447 A17 2.09613 -0.00006 0.00000 -0.00060 -0.00058 2.09555 A18 2.10433 -0.00016 0.00000 -0.00119 -0.00117 2.10316 A19 2.10202 -0.00036 0.00000 -0.00242 -0.00243 2.09958 A20 2.09959 0.00015 0.00000 0.00027 0.00027 2.09986 A21 2.08158 0.00020 0.00000 0.00215 0.00216 2.08374 A22 2.09396 0.00014 0.00000 0.00049 0.00054 2.09450 A23 2.08208 -0.00005 0.00000 0.00076 0.00073 2.08281 A24 2.10707 -0.00009 0.00000 -0.00130 -0.00133 2.10574 A25 1.92945 -0.00002 0.00000 0.00083 0.00083 1.93028 A26 1.95989 0.00005 0.00000 0.00021 0.00021 1.96010 A27 1.95258 -0.00014 0.00000 -0.00216 -0.00216 1.95042 A28 1.86503 0.00003 0.00000 0.00012 0.00012 1.86515 A29 1.87646 0.00008 0.00000 0.00277 0.00277 1.87923 A30 1.87606 -0.00000 0.00000 -0.00161 -0.00161 1.87445 A31 1.89434 0.00006 0.00000 0.00014 0.00014 1.89448 A32 1.89249 -0.00006 0.00000 0.00011 0.00011 1.89261 A33 1.99193 0.00007 0.00000 -0.00074 -0.00074 1.99119 A34 1.87590 -0.00001 0.00000 0.00030 0.00030 1.87619 A35 1.90090 -0.00009 0.00000 -0.00035 -0.00035 1.90056 A36 1.90493 0.00003 0.00000 0.00059 0.00059 1.90552 D1 -0.13090 0.00035 0.00000 0.01633 0.01642 -0.11447 D2 -3.01479 -0.00070 0.00000 -0.01649 -0.01657 -3.03136 D3 3.02155 0.00057 0.00000 0.02029 0.02037 3.04191 D4 0.13765 -0.00048 0.00000 -0.01253 -0.01262 0.12503 D5 2.08947 -0.00011 0.00000 -0.00800 -0.00800 2.08147 D6 -2.16094 -0.00012 0.00000 -0.00751 -0.00751 -2.16845 D7 -0.03382 -0.00008 0.00000 -0.00716 -0.00716 -0.04099 D8 -1.04159 0.00011 0.00000 -0.00412 -0.00411 -1.04570 D9 0.99118 0.00010 0.00000 -0.00363 -0.00362 0.98756 D10 3.11830 0.00014 0.00000 -0.00328 -0.00328 3.11502 D11 -2.51328 -0.00242 0.00000 0.00000 0.00001 -2.51327 D12 0.58672 -0.00075 0.00000 0.04818 0.04815 0.63487 D13 0.36820 -0.00105 0.00000 0.03510 0.03505 0.40325 D14 -2.81499 0.00061 0.00000 0.08329 0.08319 -2.73180 D15 3.13395 0.00091 0.00000 0.02876 0.02901 -3.12023 D16 -0.01050 0.00093 0.00000 0.03098 0.03120 0.02070 D17 0.03340 -0.00066 0.00000 -0.01849 -0.01854 0.01486 D18 -3.11106 -0.00064 0.00000 -0.01627 -0.01635 -3.12740 D19 -3.12539 -0.00098 0.00000 -0.02764 -0.02745 3.13035 D20 0.00236 -0.00105 0.00000 -0.03151 -0.03137 -0.02901 D21 -0.02631 0.00076 0.00000 0.02171 0.02174 -0.00457 D22 3.10144 0.00069 0.00000 0.01783 0.01782 3.11926 D23 -0.02007 0.00016 0.00000 0.00456 0.00461 -0.01546 D24 3.13350 0.00016 0.00000 0.00434 0.00434 3.13784 D25 3.12435 0.00013 0.00000 0.00237 0.00244 3.12680 D26 -0.00527 0.00014 0.00000 0.00214 0.00217 -0.00309 D27 3.09893 -0.00002 0.00000 -0.00975 -0.00974 3.08919 D28 -1.10317 0.00005 0.00000 -0.00890 -0.00889 -1.11206 D29 1.00821 -0.00002 0.00000 -0.01239 -0.01237 0.99584 D30 -0.04558 0.00001 0.00000 -0.00749 -0.00751 -0.05309 D31 2.03551 0.00007 0.00000 -0.00664 -0.00666 2.02885 D32 -2.13630 0.00000 0.00000 -0.01013 -0.01014 -2.14644 D33 -0.00066 0.00027 0.00000 0.00626 0.00624 0.00558 D34 -3.13335 0.00000 0.00000 0.00037 0.00035 -3.13300 D35 3.12885 0.00026 0.00000 0.00649 0.00651 3.13536 D36 -0.00384 -0.00001 0.00000 0.00061 0.00062 -0.00322 D37 0.00845 -0.00017 0.00000 -0.00320 -0.00323 0.00522 D38 -3.13121 -0.00029 0.00000 -0.00691 -0.00689 -3.13809 D39 3.14110 0.00010 0.00000 0.00272 0.00269 -3.13939 D40 0.00145 -0.00002 0.00000 -0.00099 -0.00097 0.00048 D41 0.00503 -0.00034 0.00000 -0.01074 -0.01069 -0.00567 D42 -3.12252 -0.00028 0.00000 -0.00682 -0.00674 -3.12926 D43 -3.13849 -0.00023 0.00000 -0.00707 -0.00707 3.13763 D44 0.01716 -0.00016 0.00000 -0.00315 -0.00311 0.01405 Item Value Threshold Converged? Maximum Force 0.002616 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.136812 0.001800 NO RMS Displacement 0.028110 0.001200 NO Predicted change in Energy=-1.595825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921154 -0.220471 0.866512 2 7 0 0.453817 -0.287719 0.798928 3 6 0 1.370626 -0.269428 1.878625 4 6 0 2.599324 0.392691 1.704207 5 6 0 3.507685 0.384854 2.761347 6 6 0 3.215440 -0.239492 3.967974 7 6 0 1.991987 -0.878508 4.127325 8 6 0 1.071595 -0.898635 3.087897 9 1 0 0.115184 -1.383461 3.209288 10 1 0 1.747999 -1.366968 5.063011 11 1 0 3.936723 -0.223511 4.775941 12 1 0 4.459155 0.889739 2.634889 13 6 0 2.936909 1.094829 0.413185 14 1 0 3.904541 1.590771 0.488106 15 1 0 2.999690 0.401100 -0.433839 16 1 0 2.192616 1.855475 0.158646 17 8 0 -1.549480 -0.248762 1.906802 18 6 0 -1.618237 -0.126153 -0.479499 19 1 0 -2.271935 -0.992286 -0.593212 20 1 0 -2.249455 0.763371 -0.479516 21 1 0 -0.937683 -0.082811 -1.331424 22 1 0 0.851741 -0.154625 -0.116339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378273 0.000000 3 C 2.505798 1.416552 0.000000 4 C 3.670350 2.426044 1.406600 0.000000 5 C 4.855042 3.691822 2.402978 1.393817 0.000000 6 C 5.170188 4.203777 2.787403 2.429793 1.389663 7 C 4.421799 3.713923 2.411165 2.802910 2.399857 8 C 3.060312 2.448315 1.395585 2.432298 2.772816 9 H 2.813386 2.669299 2.141931 3.404546 3.851837 10 H 5.103865 4.584985 3.389294 3.886221 3.385709 11 H 6.235592 5.286907 3.870581 3.406448 2.147736 12 H 5.771261 4.560690 3.384467 2.138270 1.084527 13 C 4.101240 2.868097 2.542038 1.507879 2.518674 14 H 5.168280 3.941170 3.437238 2.148927 2.603720 15 H 4.177353 2.911298 2.907052 2.175226 3.235358 16 H 3.808699 2.833136 2.854682 2.166542 3.265912 17 O 1.215647 2.289564 2.920314 4.202984 5.167845 18 C 1.518738 2.440059 3.809800 4.777613 6.085991 19 H 2.133331 3.140731 4.461025 5.561066 6.823018 20 H 2.131694 3.169683 4.442126 5.330732 6.617486 21 H 2.202305 2.552775 3.958224 4.685251 6.060593 22 H 2.028173 1.006862 2.064535 2.582246 3.952993 6 7 8 9 10 6 C 0.000000 7 C 1.389450 0.000000 8 C 2.409372 1.388502 0.000000 9 H 3.390554 2.149456 1.079127 0.000000 10 H 2.150276 1.083342 2.139610 2.470353 0.000000 11 H 1.083196 2.152143 3.393264 4.289993 2.486043 12 H 2.144553 3.382452 3.857338 4.936341 4.282390 13 C 3.807167 4.310658 3.821960 4.682120 5.393962 14 H 3.991767 4.795739 4.580571 5.532640 5.859064 15 H 4.453411 4.843251 4.220128 4.977691 5.908312 16 H 4.466098 4.823414 4.174005 4.910483 5.885117 17 O 5.191625 4.227208 2.947431 2.398982 4.699511 18 C 6.569421 5.901066 4.534119 4.265293 6.602316 19 H 7.175123 6.362188 4.973784 4.506701 6.949324 20 H 7.116950 6.473684 5.149570 4.879311 7.158044 21 H 6.734731 6.246122 4.922719 4.839245 7.053421 22 H 4.719735 4.453409 3.296819 3.621098 5.394323 11 12 13 14 15 11 H 0.000000 12 H 2.469082 0.000000 13 C 4.665971 2.700975 0.000000 14 H 4.655983 2.325450 1.089901 0.000000 15 H 5.330101 3.433060 1.096655 1.756148 0.000000 16 H 5.355698 3.493082 1.094232 1.763320 1.765676 17 O 6.191204 6.158733 4.915670 5.928146 5.157118 18 C 7.647660 6.904067 4.799691 5.863886 4.648153 19 H 8.244164 7.698716 5.700959 6.781613 5.454993 20 H 8.176953 7.397360 5.273059 6.284309 5.261829 21 H 7.815340 6.767818 4.409417 5.436791 4.067276 22 H 5.784139 4.655469 2.487862 3.568102 2.241277 16 17 18 19 20 16 H 0.000000 17 O 4.635423 0.000000 18 C 4.342427 2.390438 0.000000 19 H 5.348574 2.706444 1.091072 0.000000 20 H 4.618651 2.684939 1.090728 1.759478 0.000000 21 H 3.971906 3.299689 1.091242 1.775480 1.778347 22 H 2.431885 3.141309 2.496695 3.269011 3.254540 21 22 21 H 0.000000 22 H 2.164168 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0633779 0.7690792 0.5774296 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.9262550335 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000903 0.028486 0.002223 Rot= 0.999997 0.000271 -0.000316 0.002305 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.728247965 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030589 -0.001618307 0.000078515 2 7 0.000248160 0.001930889 -0.000563835 3 6 -0.000889864 0.000923131 0.000953271 4 6 0.000564442 -0.001313617 -0.000333697 5 6 0.000004958 0.000061152 -0.000162486 6 6 -0.000101790 -0.000073231 0.000069495 7 6 0.000079471 0.000045949 0.000096581 8 6 0.000040489 0.000069827 -0.000110329 9 1 -0.000081432 -0.000069038 -0.000071618 10 1 -0.000000677 -0.000002221 0.000005556 11 1 0.000005729 -0.000011163 0.000007394 12 1 -0.000019370 -0.000011216 0.000013785 13 6 0.000029159 -0.000028834 -0.000200892 14 1 -0.000010931 0.000018619 0.000024299 15 1 0.000020506 0.000033742 0.000054055 16 1 0.000003087 0.000010159 0.000001837 17 8 0.000109915 0.000013243 0.000070945 18 6 0.000060762 -0.000020599 0.000042334 19 1 -0.000030992 0.000007450 -0.000016463 20 1 -0.000030075 -0.000002313 -0.000002824 21 1 -0.000017557 -0.000003299 0.000009376 22 1 0.000046599 0.000039676 0.000034699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930889 RMS 0.000419690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001519606 RMS 0.000234907 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 25 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.60D-04 DEPred=-1.60D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.1730D+00 4.0579D-01 Trust test= 1.00D+00 RLast= 1.35D-01 DXMaxT set to 6.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00222 0.00544 0.01365 0.01668 Eigenvalues --- 0.01878 0.02039 0.02131 0.02202 0.02260 Eigenvalues --- 0.02296 0.02354 0.02553 0.04354 0.05991 Eigenvalues --- 0.06122 0.06471 0.06819 0.12567 0.12992 Eigenvalues --- 0.14601 0.15212 0.15381 0.15643 0.15766 Eigenvalues --- 0.15858 0.15989 0.16237 0.16493 0.19708 Eigenvalues --- 0.21147 0.21597 0.22550 0.23389 0.23573 Eigenvalues --- 0.24309 0.27570 0.31580 0.32810 0.33382 Eigenvalues --- 0.34111 0.34350 0.34645 0.34720 0.34977 Eigenvalues --- 0.35455 0.35608 0.35631 0.36166 0.37069 Eigenvalues --- 0.39754 0.41886 0.43191 0.46804 0.47149 Eigenvalues --- 0.47353 0.48075 0.50030 0.898641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.42613432D-06 EMin= 1.34902507D-04 Quartic linear search produced a step of 0.02668. Iteration 1 RMS(Cart)= 0.00265089 RMS(Int)= 0.00000513 Iteration 2 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60456 -0.00013 0.00002 -0.00041 -0.00039 2.60417 R2 2.29724 0.00000 -0.00004 0.00011 0.00008 2.29732 R3 2.87000 -0.00002 -0.00001 -0.00016 -0.00017 2.86983 R4 2.67689 0.00003 0.00008 0.00031 0.00039 2.67729 R5 1.90269 -0.00001 0.00002 -0.00006 -0.00005 1.90265 R6 2.65809 -0.00005 -0.00008 -0.00011 -0.00019 2.65790 R7 2.63727 -0.00010 -0.00004 -0.00015 -0.00019 2.63708 R8 2.63393 -0.00006 0.00003 -0.00016 -0.00013 2.63381 R9 2.84948 0.00013 -0.00003 0.00041 0.00039 2.84986 R10 2.62608 0.00013 -0.00001 0.00029 0.00028 2.62636 R11 2.04946 -0.00002 -0.00000 -0.00007 -0.00007 2.04938 R12 2.62568 -0.00007 0.00003 -0.00020 -0.00017 2.62551 R13 2.04694 0.00001 -0.00000 0.00003 0.00003 2.04698 R14 2.62389 0.00006 -0.00003 0.00017 0.00015 2.62404 R15 2.04722 0.00001 -0.00000 0.00001 0.00001 2.04723 R16 2.03925 0.00009 0.00002 0.00015 0.00017 2.03943 R17 2.05961 0.00000 -0.00000 0.00002 0.00001 2.05963 R18 2.07238 -0.00006 -0.00000 -0.00024 -0.00024 2.07214 R19 2.06780 0.00000 -0.00002 0.00004 0.00001 2.06781 R20 2.06183 0.00001 -0.00002 0.00009 0.00007 2.06190 R21 2.06118 0.00002 -0.00002 0.00006 0.00004 2.06122 R22 2.06215 -0.00002 -0.00001 -0.00007 -0.00009 2.06206 A1 2.16091 -0.00023 -0.00009 -0.00046 -0.00055 2.16035 A2 2.00145 0.00016 0.00003 0.00040 0.00043 2.00187 A3 2.12074 0.00007 0.00006 0.00006 0.00012 2.12086 A4 2.22390 -0.00035 -0.00027 -0.00135 -0.00162 2.22228 A5 2.01794 0.00039 0.00043 0.00057 0.00100 2.01893 A6 2.02125 0.00010 0.00000 0.00013 0.00013 2.02137 A7 2.06794 0.00015 0.00019 0.00002 0.00020 2.06815 A8 2.11291 -0.00021 -0.00024 -0.00015 -0.00040 2.11251 A9 2.10231 0.00006 0.00007 0.00012 0.00019 2.10250 A10 2.06302 -0.00004 -0.00004 -0.00006 -0.00009 2.06293 A11 2.11873 0.00005 -0.00002 0.00010 0.00008 2.11881 A12 2.10144 -0.00001 0.00006 -0.00004 0.00001 2.10145 A13 2.12237 0.00000 -0.00002 -0.00003 -0.00005 2.12232 A14 2.07225 0.00001 0.00001 0.00016 0.00017 2.07242 A15 2.08851 -0.00001 0.00001 -0.00013 -0.00012 2.08839 A16 2.08447 0.00001 0.00005 0.00009 0.00014 2.08461 A17 2.09555 0.00000 -0.00002 -0.00009 -0.00011 2.09544 A18 2.10316 -0.00001 -0.00003 -0.00000 -0.00003 2.10313 A19 2.09958 -0.00006 -0.00006 -0.00016 -0.00023 2.09936 A20 2.09986 0.00003 0.00001 0.00011 0.00012 2.09998 A21 2.08374 0.00003 0.00006 0.00005 0.00011 2.08385 A22 2.09450 0.00003 0.00001 0.00004 0.00006 2.09456 A23 2.08281 -0.00008 0.00002 -0.00047 -0.00046 2.08235 A24 2.10574 0.00006 -0.00004 0.00044 0.00041 2.10614 A25 1.93028 -0.00003 0.00002 -0.00021 -0.00019 1.93009 A26 1.96010 0.00001 0.00001 -0.00019 -0.00018 1.95992 A27 1.95042 0.00001 -0.00006 0.00018 0.00013 1.95055 A28 1.86515 0.00001 0.00000 0.00045 0.00045 1.86559 A29 1.87923 -0.00001 0.00007 -0.00043 -0.00035 1.87888 A30 1.87445 0.00001 -0.00004 0.00021 0.00016 1.87461 A31 1.89448 0.00003 0.00000 0.00009 0.00009 1.89457 A32 1.89261 0.00001 0.00000 0.00013 0.00013 1.89274 A33 1.99119 0.00001 -0.00002 0.00003 0.00001 1.99121 A34 1.87619 -0.00003 0.00001 -0.00044 -0.00043 1.87576 A35 1.90056 -0.00001 -0.00001 0.00002 0.00001 1.90056 A36 1.90552 -0.00000 0.00002 0.00014 0.00016 1.90568 D1 -0.11447 0.00042 0.00044 -0.00015 0.00030 -0.11418 D2 -3.03136 -0.00038 -0.00044 0.00341 0.00297 -3.02839 D3 3.04191 0.00041 0.00054 0.00016 0.00070 3.04262 D4 0.12503 -0.00038 -0.00034 0.00371 0.00337 0.12841 D5 2.08147 0.00001 -0.00021 -0.00213 -0.00235 2.07913 D6 -2.16845 -0.00001 -0.00020 -0.00253 -0.00273 -2.17119 D7 -0.04099 -0.00000 -0.00019 -0.00224 -0.00243 -0.04342 D8 -1.04570 0.00001 -0.00011 -0.00183 -0.00194 -1.04764 D9 0.98756 -0.00001 -0.00010 -0.00224 -0.00233 0.98523 D10 3.11502 -0.00000 -0.00009 -0.00194 -0.00203 3.11300 D11 -2.51327 -0.00152 0.00000 0.00000 0.00000 -2.51327 D12 0.63487 -0.00101 0.00128 0.00001 0.00129 0.63617 D13 0.40325 -0.00069 0.00094 -0.00351 -0.00258 0.40067 D14 -2.73180 -0.00018 0.00222 -0.00350 -0.00129 -2.73308 D15 -3.12023 0.00025 0.00077 -0.00092 -0.00014 -3.12037 D16 0.02070 0.00027 0.00083 -0.00150 -0.00066 0.02004 D17 0.01486 -0.00026 -0.00049 -0.00093 -0.00143 0.01343 D18 -3.12740 -0.00024 -0.00044 -0.00151 -0.00195 -3.12935 D19 3.13035 -0.00025 -0.00073 0.00099 0.00026 3.13061 D20 -0.02901 -0.00028 -0.00084 0.00156 0.00073 -0.02828 D21 -0.00457 0.00027 0.00058 0.00100 0.00158 -0.00298 D22 3.11926 0.00024 0.00048 0.00158 0.00205 3.12131 D23 -0.01546 0.00009 0.00012 0.00031 0.00043 -0.01503 D24 3.13784 0.00006 0.00012 0.00021 0.00033 3.13817 D25 3.12680 0.00008 0.00007 0.00088 0.00095 3.12774 D26 -0.00309 0.00005 0.00006 0.00078 0.00084 -0.00225 D27 3.08919 -0.00003 -0.00026 -0.00469 -0.00495 3.08424 D28 -1.11206 -0.00003 -0.00024 -0.00439 -0.00463 -1.11668 D29 0.99584 -0.00001 -0.00033 -0.00413 -0.00446 0.99138 D30 -0.05309 -0.00001 -0.00020 -0.00528 -0.00548 -0.05856 D31 2.02885 -0.00002 -0.00018 -0.00498 -0.00516 2.02369 D32 -2.14644 0.00001 -0.00027 -0.00471 -0.00499 -2.15142 D33 0.00558 0.00006 0.00017 0.00026 0.00042 0.00600 D34 -3.13300 -0.00002 0.00001 -0.00010 -0.00009 -3.13309 D35 3.13536 0.00009 0.00017 0.00035 0.00053 3.13589 D36 -0.00322 0.00001 0.00002 0.00000 0.00002 -0.00320 D37 0.00522 -0.00005 -0.00009 -0.00020 -0.00029 0.00494 D38 -3.13809 -0.00009 -0.00018 -0.00054 -0.00072 -3.13881 D39 -3.13939 0.00003 0.00007 0.00015 0.00022 -3.13917 D40 0.00048 -0.00002 -0.00003 -0.00018 -0.00021 0.00027 D41 -0.00567 -0.00011 -0.00029 -0.00042 -0.00071 -0.00637 D42 -3.12926 -0.00008 -0.00018 -0.00100 -0.00117 -3.13043 D43 3.13763 -0.00007 -0.00019 -0.00009 -0.00028 3.13736 D44 0.01405 -0.00004 -0.00008 -0.00066 -0.00074 0.01330 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.013276 0.001800 NO RMS Displacement 0.002651 0.001200 NO Predicted change in Energy=-1.323114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920314 -0.219530 0.866903 2 7 0 0.454349 -0.287199 0.797659 3 6 0 1.370875 -0.268733 1.877865 4 6 0 2.599767 0.392954 1.703982 5 6 0 3.507333 0.385208 2.761717 6 6 0 3.214158 -0.239164 3.968273 7 6 0 1.990929 -0.878638 4.126721 8 6 0 1.071412 -0.898891 3.086416 9 1 0 0.115289 -1.384908 3.206119 10 1 0 1.746538 -1.367641 5.062023 11 1 0 3.934948 -0.223151 4.776703 12 1 0 4.458931 0.889968 2.636051 13 6 0 2.938772 1.094082 0.412545 14 1 0 3.904186 1.593982 0.489846 15 1 0 3.006715 0.398972 -0.432785 16 1 0 2.192594 1.851628 0.154280 17 8 0 -1.546801 -0.247112 1.908368 18 6 0 -1.619602 -0.126309 -0.477938 19 1 0 -2.271939 -0.993620 -0.590855 20 1 0 -2.252806 0.761826 -0.476848 21 1 0 -0.940481 -0.081523 -1.330873 22 1 0 0.852237 -0.152199 -0.117318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378068 0.000000 3 C 2.504798 1.416759 0.000000 4 C 3.669715 2.426284 1.406500 0.000000 5 C 4.853874 3.691934 2.402767 1.393750 0.000000 6 C 5.168437 4.203766 2.787180 2.429828 1.389809 7 C 4.419974 3.713965 2.411183 2.803086 2.400005 8 C 3.058553 2.448131 1.395483 2.432253 2.772733 9 H 2.811141 2.668447 2.141635 3.404385 3.851852 10 H 5.101891 4.584966 3.389334 3.886403 3.385895 11 H 6.233788 5.286914 3.870376 3.406450 2.147817 12 H 5.770368 4.560931 3.384306 2.138285 1.084487 13 C 4.101775 2.868555 2.542190 1.508083 2.518805 14 H 5.167862 3.941442 3.437146 2.148978 2.603849 15 H 4.182498 2.915373 2.908764 2.175182 3.233521 16 H 3.806274 2.830197 2.853401 2.166817 3.267669 17 O 1.215688 2.289079 2.917916 4.200654 5.164525 18 C 1.518648 2.440144 3.809599 4.778440 6.086254 19 H 2.133346 3.140007 4.459835 5.560790 6.822089 20 H 2.131727 3.170726 4.442723 5.332875 6.618863 21 H 2.202197 2.553136 3.958966 4.687093 6.062194 22 H 2.028586 1.006838 2.064781 2.582284 3.953124 6 7 8 9 10 6 C 0.000000 7 C 1.389360 0.000000 8 C 2.409205 1.388580 0.000000 9 H 3.390663 2.149846 1.079218 0.000000 10 H 2.150269 1.083347 2.139753 2.470961 0.000000 11 H 1.083214 2.152057 3.393159 4.290245 2.486042 12 H 2.144579 3.382470 3.857218 4.936321 4.282431 13 C 3.807439 4.311048 3.822115 4.682040 5.394363 14 H 3.991995 4.795964 4.580524 5.532419 5.859306 15 H 4.451917 4.842851 4.220737 4.978373 5.907782 16 H 4.467835 4.824449 4.173706 4.909591 5.886306 17 O 5.187486 4.223204 2.944088 2.396098 4.695446 18 C 6.568620 5.899561 4.532446 4.262182 6.600225 19 H 7.173013 6.359307 4.970845 4.502108 6.945724 20 H 7.116795 6.472500 5.148326 4.876535 7.156009 21 H 6.735490 6.246110 4.922220 4.837123 7.052892 22 H 4.719988 4.453785 3.296892 3.620483 5.394687 11 12 13 14 15 11 H 0.000000 12 H 2.469004 0.000000 13 C 4.666191 2.701208 0.000000 14 H 4.656185 2.325849 1.089908 0.000000 15 H 5.327984 3.430417 1.096529 1.756346 0.000000 16 H 5.357919 3.495749 1.094239 1.763103 1.765686 17 O 6.186881 6.155591 4.914942 5.925799 5.160711 18 C 7.646806 6.904948 4.802196 5.865854 4.656261 19 H 8.241950 7.698405 5.702352 6.782929 5.461547 20 H 8.176690 7.399593 5.277679 6.287728 5.272207 21 H 7.816159 6.770076 4.412500 5.439957 4.076493 22 H 5.784425 4.655684 2.487489 3.568220 2.246127 16 17 18 19 20 16 H 0.000000 17 O 4.632992 0.000000 18 C 4.341056 2.390471 0.000000 19 H 5.346281 2.707252 1.091111 0.000000 20 H 4.620343 2.684335 1.090748 1.759249 0.000000 21 H 3.969750 3.299656 1.091196 1.775480 1.778424 22 H 2.426035 3.141305 2.498140 3.269970 3.256685 21 22 21 H 0.000000 22 H 2.165999 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0629869 0.7694464 0.5776380 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.9709850221 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000273 0.000628 0.000048 Rot= 1.000000 0.000041 -0.000026 0.000096 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.728249361 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162695 -0.001602424 0.000091309 2 7 0.000444765 0.001959078 -0.000366640 3 6 -0.000875810 0.000813050 0.000752382 4 6 0.000589257 -0.001211731 -0.000424046 5 6 -0.000015759 0.000009674 -0.000031193 6 6 -0.000002602 -0.000009300 0.000010870 7 6 0.000006901 0.000000904 0.000013355 8 6 -0.000007037 0.000022482 -0.000026689 9 1 -0.000005265 -0.000007170 -0.000000838 10 1 -0.000000408 0.000000326 -0.000000949 11 1 -0.000002092 -0.000000127 0.000002437 12 1 0.000000446 -0.000000389 0.000001531 13 6 -0.000019892 0.000036249 -0.000032115 14 1 0.000001454 -0.000013132 -0.000001339 15 1 0.000027555 -0.000008563 0.000000498 16 1 0.000004660 0.000004258 0.000011222 17 8 0.000009808 0.000008306 -0.000004505 18 6 -0.000008888 0.000008441 0.000035427 19 1 0.000003627 -0.000003355 -0.000010810 20 1 0.000002295 0.000002024 0.000000930 21 1 0.000002171 -0.000004519 -0.000011394 22 1 0.000007508 -0.000004080 -0.000009443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959078 RMS 0.000403984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001487352 RMS 0.000219476 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 25 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.40D-06 DEPred=-1.32D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 1.1730D+00 4.6059D-02 Trust test= 1.05D+00 RLast= 1.54D-02 DXMaxT set to 6.97D-01 ITU= 1 1 0 Eigenvalues --- 0.00013 0.00218 0.00556 0.01383 0.01668 Eigenvalues --- 0.01902 0.02021 0.02146 0.02201 0.02260 Eigenvalues --- 0.02305 0.02352 0.02550 0.04347 0.05987 Eigenvalues --- 0.06123 0.06489 0.06821 0.12566 0.13029 Eigenvalues --- 0.14602 0.15222 0.15384 0.15642 0.15762 Eigenvalues --- 0.15857 0.15947 0.16242 0.16495 0.19568 Eigenvalues --- 0.21191 0.21489 0.22609 0.23112 0.23564 Eigenvalues --- 0.24312 0.27151 0.31193 0.32833 0.33409 Eigenvalues --- 0.33998 0.34262 0.34658 0.34736 0.34907 Eigenvalues --- 0.35458 0.35604 0.35621 0.35995 0.36700 Eigenvalues --- 0.38586 0.42146 0.42993 0.46802 0.47128 Eigenvalues --- 0.47450 0.48142 0.50526 0.899081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.08699075D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23660 -0.23660 Iteration 1 RMS(Cart)= 0.00102318 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60417 0.00008 -0.00009 0.00031 0.00022 2.60439 R2 2.29732 -0.00001 0.00002 -0.00006 -0.00004 2.29728 R3 2.86983 -0.00001 -0.00004 -0.00002 -0.00006 2.86977 R4 2.67729 0.00001 0.00009 -0.00006 0.00004 2.67732 R5 1.90265 0.00001 -0.00001 0.00004 0.00003 1.90267 R6 2.65790 0.00002 -0.00004 0.00004 0.00000 2.65790 R7 2.63708 -0.00002 -0.00005 0.00000 -0.00004 2.63704 R8 2.63381 -0.00002 -0.00003 -0.00002 -0.00005 2.63375 R9 2.84986 0.00003 0.00009 0.00002 0.00012 2.84998 R10 2.62636 0.00001 0.00007 -0.00002 0.00004 2.62640 R11 2.04938 0.00000 -0.00002 0.00002 -0.00000 2.04938 R12 2.62551 -0.00001 -0.00004 0.00002 -0.00002 2.62549 R13 2.04698 0.00000 0.00001 -0.00001 0.00000 2.04698 R14 2.62404 0.00001 0.00004 -0.00001 0.00003 2.62406 R15 2.04723 -0.00000 0.00000 -0.00001 -0.00000 2.04722 R16 2.03943 0.00001 0.00004 -0.00002 0.00002 2.03945 R17 2.05963 -0.00000 0.00000 -0.00001 -0.00001 2.05962 R18 2.07214 0.00001 -0.00006 0.00007 0.00002 2.07216 R19 2.06781 -0.00000 0.00000 -0.00003 -0.00003 2.06778 R20 2.06190 0.00000 0.00002 0.00002 0.00004 2.06194 R21 2.06122 0.00000 0.00001 -0.00004 -0.00003 2.06118 R22 2.06206 0.00001 -0.00002 0.00005 0.00002 2.06209 A1 2.16035 -0.00002 -0.00013 0.00007 -0.00006 2.16030 A2 2.00187 0.00002 0.00010 -0.00005 0.00005 2.00192 A3 2.12086 -0.00000 0.00003 -0.00002 0.00001 2.12087 A4 2.22228 0.00001 -0.00038 0.00023 -0.00015 2.22213 A5 2.01893 0.00016 0.00024 -0.00007 0.00016 2.01910 A6 2.02137 -0.00002 0.00003 0.00012 0.00015 2.02152 A7 2.06815 0.00005 0.00005 0.00009 0.00014 2.06829 A8 2.11251 -0.00005 -0.00009 -0.00003 -0.00013 2.11238 A9 2.10250 -0.00001 0.00004 -0.00005 -0.00001 2.10249 A10 2.06293 -0.00000 -0.00002 0.00002 -0.00001 2.06292 A11 2.11881 0.00002 0.00002 0.00004 0.00006 2.11887 A12 2.10145 -0.00002 0.00000 -0.00006 -0.00006 2.10139 A13 2.12232 0.00001 -0.00001 0.00003 0.00002 2.12234 A14 2.07242 -0.00000 0.00004 -0.00004 0.00000 2.07242 A15 2.08839 -0.00000 -0.00003 0.00000 -0.00003 2.08837 A16 2.08461 -0.00000 0.00003 -0.00004 -0.00001 2.08460 A17 2.09544 0.00000 -0.00003 0.00004 0.00001 2.09546 A18 2.10313 -0.00000 -0.00001 0.00000 -0.00000 2.10312 A19 2.09936 -0.00001 -0.00005 0.00002 -0.00003 2.09932 A20 2.09998 0.00000 0.00003 -0.00000 0.00003 2.10000 A21 2.08385 0.00000 0.00003 -0.00002 0.00001 2.08386 A22 2.09456 0.00001 0.00001 0.00002 0.00004 2.09459 A23 2.08235 -0.00001 -0.00011 0.00010 -0.00000 2.08235 A24 2.10614 -0.00000 0.00010 -0.00013 -0.00003 2.10611 A25 1.93009 -0.00001 -0.00004 -0.00008 -0.00012 1.92998 A26 1.95992 0.00000 -0.00004 0.00002 -0.00002 1.95990 A27 1.95055 -0.00000 0.00003 0.00002 0.00005 1.95059 A28 1.86559 -0.00001 0.00011 -0.00027 -0.00016 1.86544 A29 1.87888 0.00000 -0.00008 0.00012 0.00004 1.87892 A30 1.87461 0.00002 0.00004 0.00017 0.00021 1.87483 A31 1.89457 0.00001 0.00002 0.00006 0.00008 1.89465 A32 1.89274 -0.00000 0.00003 -0.00007 -0.00004 1.89269 A33 1.99121 0.00000 0.00000 0.00002 0.00002 1.99123 A34 1.87576 0.00000 -0.00010 0.00013 0.00003 1.87579 A35 1.90056 -0.00001 0.00000 -0.00016 -0.00015 1.90041 A36 1.90568 -0.00000 0.00004 0.00003 0.00007 1.90575 D1 -0.11418 0.00041 0.00007 0.00058 0.00065 -0.11353 D2 -3.02839 -0.00040 0.00070 -0.00095 -0.00025 -3.02864 D3 3.04262 0.00040 0.00017 0.00045 0.00062 3.04324 D4 0.12841 -0.00041 0.00080 -0.00108 -0.00028 0.12813 D5 2.07913 -0.00000 -0.00055 -0.00240 -0.00296 2.07617 D6 -2.17119 0.00000 -0.00065 -0.00226 -0.00290 -2.17409 D7 -0.04342 0.00000 -0.00057 -0.00226 -0.00283 -0.04625 D8 -1.04764 -0.00001 -0.00046 -0.00253 -0.00299 -1.05063 D9 0.98523 -0.00000 -0.00055 -0.00238 -0.00293 0.98229 D10 3.11300 -0.00000 -0.00048 -0.00238 -0.00286 3.11014 D11 -2.51327 -0.00149 0.00000 0.00000 -0.00000 -2.51327 D12 0.63617 -0.00099 0.00031 -0.00055 -0.00024 0.63593 D13 0.40067 -0.00065 -0.00061 0.00151 0.00090 0.40156 D14 -2.73308 -0.00016 -0.00030 0.00097 0.00066 -2.73242 D15 -3.12037 0.00026 -0.00003 -0.00017 -0.00020 -3.12057 D16 0.02004 0.00028 -0.00016 -0.00002 -0.00018 0.01986 D17 0.01343 -0.00023 -0.00034 0.00037 0.00003 0.01346 D18 -3.12935 -0.00021 -0.00046 0.00052 0.00006 -3.12930 D19 3.13061 -0.00027 0.00006 0.00014 0.00020 3.13081 D20 -0.02828 -0.00030 0.00017 0.00011 0.00028 -0.02800 D21 -0.00298 0.00024 0.00037 -0.00042 -0.00004 -0.00303 D22 3.12131 0.00021 0.00049 -0.00045 0.00004 3.12134 D23 -0.01503 0.00009 0.00010 -0.00010 0.00000 -0.01502 D24 3.13817 0.00006 0.00008 -0.00007 0.00001 3.13818 D25 3.12774 0.00007 0.00022 -0.00024 -0.00002 3.12772 D26 -0.00225 0.00004 0.00020 -0.00021 -0.00001 -0.00226 D27 3.08424 -0.00001 -0.00117 0.00061 -0.00056 3.08368 D28 -1.11668 -0.00003 -0.00109 0.00023 -0.00086 -1.11754 D29 0.99138 -0.00000 -0.00105 0.00049 -0.00057 0.99082 D30 -0.05856 0.00002 -0.00130 0.00075 -0.00054 -0.05910 D31 2.02369 -0.00001 -0.00122 0.00038 -0.00084 2.02286 D32 -2.15142 0.00002 -0.00118 0.00064 -0.00054 -2.15197 D33 0.00600 0.00005 0.00010 -0.00013 -0.00003 0.00597 D34 -3.13309 -0.00001 -0.00002 0.00005 0.00003 -3.13306 D35 3.13589 0.00008 0.00013 -0.00016 -0.00004 3.13585 D36 -0.00320 0.00002 0.00000 0.00002 0.00002 -0.00318 D37 0.00494 -0.00005 -0.00007 0.00009 0.00002 0.00496 D38 -3.13881 -0.00008 -0.00017 0.00019 0.00002 -3.13879 D39 -3.13917 0.00002 0.00005 -0.00009 -0.00004 -3.13920 D40 0.00027 -0.00002 -0.00005 0.00001 -0.00004 0.00023 D41 -0.00637 -0.00010 -0.00017 0.00018 0.00001 -0.00636 D42 -3.13043 -0.00007 -0.00028 0.00021 -0.00006 -3.13049 D43 3.13736 -0.00006 -0.00007 0.00008 0.00001 3.13737 D44 0.01330 -0.00003 -0.00018 0.00011 -0.00007 0.01323 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005003 0.001800 NO RMS Displacement 0.001023 0.001200 YES Predicted change in Energy=-5.693885D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920385 -0.219036 0.867032 2 7 0 0.454368 -0.286869 0.797454 3 6 0 1.370995 -0.268619 1.877604 4 6 0 2.600000 0.392899 1.703876 5 6 0 3.507399 0.385042 2.761717 6 6 0 3.213993 -0.239280 3.968270 7 6 0 1.990656 -0.878555 4.126581 8 6 0 1.071287 -0.898670 3.086124 9 1 0 0.115088 -1.384593 3.205700 10 1 0 1.746048 -1.367499 5.061855 11 1 0 3.934669 -0.223326 4.776804 12 1 0 4.459080 0.889678 2.636185 13 6 0 2.939359 1.094041 0.412467 14 1 0 3.904586 1.594217 0.490267 15 1 0 3.008187 0.398810 -0.432704 16 1 0 2.193085 1.851321 0.153762 17 8 0 -1.546526 -0.246011 1.908697 18 6 0 -1.620068 -0.126433 -0.477608 19 1 0 -2.270259 -0.995285 -0.591266 20 1 0 -2.255453 0.760120 -0.475649 21 1 0 -0.941189 -0.079317 -1.330626 22 1 0 0.852170 -0.152634 -0.117688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378183 0.000000 3 C 2.504822 1.416778 0.000000 4 C 3.669862 2.426401 1.406500 0.000000 5 C 4.853866 3.691991 2.402739 1.393722 0.000000 6 C 5.168285 4.203792 2.787183 2.429839 1.389832 7 C 4.419704 3.713941 2.411203 2.803104 2.400008 8 C 3.058272 2.448040 1.395461 2.432227 2.772689 9 H 2.810711 2.668287 2.141621 3.404371 3.851818 10 H 5.101506 4.584900 3.389344 3.886419 3.385910 11 H 6.233609 5.286942 3.870379 3.406458 2.147846 12 H 5.770423 4.561020 3.384282 2.138262 1.084487 13 C 4.102246 2.868851 2.542289 1.508145 2.518794 14 H 5.168189 3.941681 3.437142 2.148943 2.603719 15 H 4.183865 2.916408 2.909189 2.175230 3.233223 16 H 3.806419 2.830076 2.853350 2.166894 3.267848 17 O 1.215667 2.289128 2.917774 4.200457 5.164110 18 C 1.518614 2.440248 3.809685 4.778866 6.086523 19 H 2.133391 3.139107 4.458934 5.560050 6.821227 20 H 2.131654 3.171767 4.443785 5.334849 6.620551 21 H 2.202193 2.553308 3.959137 4.687346 6.062412 22 H 2.028800 1.006852 2.064902 2.582754 3.953519 6 7 8 9 10 6 C 0.000000 7 C 1.389349 0.000000 8 C 2.409184 1.388594 0.000000 9 H 3.390644 2.149849 1.079229 0.000000 10 H 2.150272 1.083345 2.139769 2.470957 0.000000 11 H 1.083215 2.152046 3.393147 4.290233 2.486051 12 H 2.144583 3.382462 3.857172 4.936286 4.282437 13 C 3.807479 4.311127 3.822177 4.682123 5.394439 14 H 3.991884 4.795885 4.580453 5.532376 5.859220 15 H 4.451751 4.842944 4.221041 4.978808 5.907877 16 H 4.468035 4.824572 4.173683 4.909535 5.886426 17 O 5.186948 4.222650 2.943678 2.395735 4.694804 18 C 6.568616 5.899286 4.532100 4.261513 6.599745 19 H 7.172025 6.358231 4.969755 4.500933 6.944569 20 H 7.117729 6.472652 5.148302 4.875612 7.155608 21 H 6.735683 6.246247 4.922305 4.837119 7.052976 22 H 4.720251 4.453867 3.296816 3.620210 5.394680 11 12 13 14 15 11 H 0.000000 12 H 2.469015 0.000000 13 C 4.666211 2.701154 0.000000 14 H 4.656046 2.325683 1.089905 0.000000 15 H 5.327700 3.429886 1.096539 1.756247 0.000000 16 H 5.358152 3.495985 1.094224 1.763115 1.765820 17 O 6.186279 6.155187 4.915038 5.925623 5.161721 18 C 7.646786 6.905377 4.803141 5.866790 4.658180 19 H 8.240948 7.697631 5.702007 6.782621 5.461743 20 H 8.177594 7.401706 5.280750 6.290850 5.276201 21 H 7.816356 6.770335 4.412912 5.440395 4.078289 22 H 5.784708 4.656182 2.488297 3.569082 2.247607 16 17 18 19 20 16 H 0.000000 17 O 4.632849 0.000000 18 C 4.341691 2.390431 0.000000 19 H 5.345996 2.708323 1.091132 0.000000 20 H 4.623459 2.683278 1.090731 1.759271 0.000000 21 H 3.969187 3.299611 1.091209 1.775410 1.778464 22 H 2.426433 3.141448 2.498437 3.268623 3.258616 21 22 21 H 0.000000 22 H 2.166271 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0628727 0.7694472 0.5776473 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.9677967064 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000030 0.000378 0.000023 Rot= 1.000000 0.000025 -0.000013 0.000064 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.728249416 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070697 -0.001581269 0.000075301 2 7 0.000386448 0.001943208 -0.000363629 3 6 -0.000891963 0.000827758 0.000742785 4 6 0.000578598 -0.001194979 -0.000466519 5 6 -0.000002056 0.000000060 -0.000002463 6 6 0.000000903 0.000000829 0.000001973 7 6 0.000000523 -0.000000261 0.000000092 8 6 -0.000003329 0.000000343 -0.000002396 9 1 0.000002629 -0.000000356 0.000001024 10 1 -0.000000150 -0.000000380 -0.000000051 11 1 -0.000000724 0.000000366 0.000000374 12 1 0.000000736 0.000000048 0.000001193 13 6 -0.000002959 0.000004472 -0.000005419 14 1 0.000001622 -0.000001414 0.000000752 15 1 0.000002713 -0.000001573 0.000002117 16 1 0.000000038 -0.000001172 0.000003734 17 8 -0.000005514 0.000001359 0.000006110 18 6 -0.000002202 0.000001039 0.000010971 19 1 0.000002715 -0.000000777 -0.000003147 20 1 0.000002200 0.000000762 -0.000000838 21 1 0.000001293 -0.000001255 -0.000003437 22 1 -0.000000823 0.000003192 0.000001474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943208 RMS 0.000400416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483667 RMS 0.000218471 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 25 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.52D-08 DEPred=-5.69D-08 R= 9.69D-01 Trust test= 9.69D-01 RLast= 7.51D-03 DXMaxT set to 6.97D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00014 0.00220 0.00580 0.01383 0.01665 Eigenvalues --- 0.01884 0.02004 0.02129 0.02201 0.02260 Eigenvalues --- 0.02303 0.02350 0.02553 0.04308 0.05985 Eigenvalues --- 0.06137 0.06376 0.06729 0.12525 0.13024 Eigenvalues --- 0.14603 0.15212 0.15381 0.15598 0.15712 Eigenvalues --- 0.15829 0.15859 0.16234 0.16496 0.19650 Eigenvalues --- 0.21185 0.21592 0.22619 0.23334 0.23589 Eigenvalues --- 0.24359 0.27137 0.30923 0.32824 0.33407 Eigenvalues --- 0.34054 0.34242 0.34606 0.34690 0.34897 Eigenvalues --- 0.35463 0.35607 0.35626 0.35948 0.36849 Eigenvalues --- 0.39297 0.42170 0.43143 0.46795 0.47130 Eigenvalues --- 0.47452 0.48111 0.50449 0.898871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.02484332D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84186 0.17806 -0.01991 Iteration 1 RMS(Cart)= 0.00014978 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60439 -0.00000 -0.00004 0.00004 -0.00000 2.60439 R2 2.29728 0.00001 0.00001 0.00000 0.00001 2.29729 R3 2.86977 -0.00001 0.00001 -0.00002 -0.00001 2.86975 R4 2.67732 0.00000 0.00000 -0.00000 0.00000 2.67732 R5 1.90267 -0.00000 -0.00001 0.00000 -0.00000 1.90267 R6 2.65790 0.00000 -0.00000 0.00001 0.00001 2.65791 R7 2.63704 0.00000 0.00000 -0.00000 -0.00000 2.63704 R8 2.63375 -0.00000 0.00001 -0.00001 -0.00001 2.63375 R9 2.84998 0.00000 -0.00001 0.00002 0.00001 2.84999 R10 2.62640 -0.00000 -0.00000 0.00000 0.00000 2.62641 R11 2.04938 0.00000 -0.00000 0.00000 0.00000 2.04938 R12 2.62549 -0.00000 -0.00000 -0.00000 -0.00000 2.62549 R13 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R14 2.62406 0.00000 -0.00000 0.00001 0.00001 2.62407 R15 2.04722 0.00000 0.00000 -0.00000 0.00000 2.04723 R16 2.03945 -0.00000 0.00000 -0.00001 -0.00001 2.03944 R17 2.05962 0.00000 0.00000 -0.00000 0.00000 2.05962 R18 2.07216 -0.00000 -0.00001 0.00001 -0.00000 2.07216 R19 2.06778 -0.00000 0.00000 -0.00001 -0.00000 2.06778 R20 2.06194 -0.00000 -0.00000 -0.00000 -0.00001 2.06194 R21 2.06118 -0.00000 0.00001 -0.00000 0.00000 2.06119 R22 2.06209 0.00000 -0.00001 0.00001 0.00001 2.06209 A1 2.16030 0.00000 -0.00000 0.00001 0.00000 2.16030 A2 2.00192 -0.00000 0.00000 -0.00001 -0.00001 2.00191 A3 2.12087 -0.00000 0.00000 0.00000 0.00000 2.12087 A4 2.22213 0.00006 -0.00001 0.00002 0.00001 2.22214 A5 2.01910 0.00014 -0.00001 -0.00003 -0.00004 2.01906 A6 2.02152 -0.00004 -0.00002 -0.00000 -0.00003 2.02150 A7 2.06829 0.00000 -0.00002 0.00002 0.00000 2.06829 A8 2.11238 0.00000 0.00001 -0.00001 0.00000 2.11239 A9 2.10249 -0.00001 0.00001 -0.00001 -0.00001 2.10248 A10 2.06292 0.00000 -0.00000 0.00001 0.00000 2.06292 A11 2.11887 -0.00000 -0.00001 0.00001 0.00000 2.11887 A12 2.10139 -0.00000 0.00001 -0.00002 -0.00001 2.10139 A13 2.12234 0.00000 -0.00000 0.00001 0.00000 2.12234 A14 2.07242 -0.00000 0.00000 0.00000 0.00001 2.07243 A15 2.08837 -0.00000 0.00000 -0.00001 -0.00001 2.08836 A16 2.08460 -0.00000 0.00000 -0.00001 -0.00001 2.08460 A17 2.09546 0.00000 -0.00000 0.00000 -0.00000 2.09546 A18 2.10312 0.00000 -0.00000 0.00001 0.00001 2.10313 A19 2.09932 0.00000 0.00000 0.00000 0.00001 2.09933 A20 2.10000 -0.00000 -0.00000 0.00000 0.00000 2.10001 A21 2.08386 -0.00000 0.00000 -0.00001 -0.00001 2.08385 A22 2.09459 0.00000 -0.00000 0.00001 0.00000 2.09459 A23 2.08235 -0.00000 -0.00001 0.00002 0.00001 2.08236 A24 2.10611 -0.00000 0.00001 -0.00002 -0.00001 2.10610 A25 1.92998 -0.00000 0.00002 -0.00003 -0.00001 1.92996 A26 1.95990 -0.00000 -0.00000 -0.00002 -0.00002 1.95989 A27 1.95059 -0.00000 -0.00000 -0.00001 -0.00001 1.95058 A28 1.86544 -0.00000 0.00003 -0.00004 -0.00001 1.86543 A29 1.87892 0.00000 -0.00001 0.00002 0.00001 1.87893 A30 1.87483 0.00000 -0.00003 0.00007 0.00004 1.87486 A31 1.89465 0.00000 -0.00001 0.00002 0.00001 1.89466 A32 1.89269 -0.00000 0.00001 -0.00001 0.00000 1.89270 A33 1.99123 0.00000 -0.00000 -0.00000 -0.00000 1.99122 A34 1.87579 0.00000 -0.00001 0.00004 0.00002 1.87582 A35 1.90041 -0.00000 0.00002 -0.00004 -0.00002 1.90039 A36 1.90575 -0.00000 -0.00001 -0.00001 -0.00001 1.90573 D1 -0.11353 0.00040 -0.00010 -0.00005 -0.00014 -0.11367 D2 -3.02864 -0.00040 0.00010 0.00004 0.00014 -3.02850 D3 3.04324 0.00040 -0.00008 -0.00009 -0.00017 3.04306 D4 0.12813 -0.00040 0.00011 -0.00001 0.00011 0.12823 D5 2.07617 -0.00000 0.00042 -0.00002 0.00040 2.07657 D6 -2.17409 0.00000 0.00040 0.00003 0.00044 -2.17365 D7 -0.04625 0.00000 0.00040 0.00002 0.00042 -0.04583 D8 -1.05063 -0.00000 0.00043 -0.00006 0.00037 -1.05026 D9 0.98229 0.00000 0.00042 -0.00001 0.00041 0.98270 D10 3.11014 0.00000 0.00041 -0.00002 0.00039 3.11052 D11 -2.51327 -0.00148 0.00000 0.00000 -0.00000 -2.51327 D12 0.63593 -0.00098 0.00006 -0.00006 0.00001 0.63593 D13 0.40156 -0.00066 -0.00019 -0.00009 -0.00028 0.40128 D14 -2.73242 -0.00016 -0.00013 -0.00014 -0.00027 -2.73270 D15 -3.12057 0.00027 0.00003 -0.00006 -0.00003 -3.12060 D16 0.01986 0.00029 0.00002 -0.00004 -0.00002 0.01984 D17 0.01346 -0.00023 -0.00003 -0.00000 -0.00004 0.01342 D18 -3.12930 -0.00021 -0.00005 0.00002 -0.00003 -3.12933 D19 3.13081 -0.00027 -0.00003 0.00004 0.00002 3.13083 D20 -0.02800 -0.00030 -0.00003 0.00006 0.00003 -0.02797 D21 -0.00303 0.00024 0.00004 -0.00001 0.00003 -0.00300 D22 3.12134 0.00021 0.00004 0.00001 0.00004 3.12139 D23 -0.01502 0.00009 0.00001 0.00001 0.00002 -0.01501 D24 3.13818 0.00006 0.00000 0.00001 0.00002 3.13819 D25 3.12772 0.00007 0.00002 -0.00001 0.00001 3.12773 D26 -0.00226 0.00004 0.00002 -0.00001 0.00001 -0.00225 D27 3.08368 -0.00001 -0.00001 0.00004 0.00003 3.08371 D28 -1.11754 -0.00001 0.00004 -0.00004 -0.00000 -1.11755 D29 0.99082 -0.00001 0.00000 0.00003 0.00003 0.99084 D30 -0.05910 0.00001 -0.00002 0.00006 0.00003 -0.05907 D31 2.02286 0.00001 0.00003 -0.00002 0.00001 2.02286 D32 -2.15197 0.00001 -0.00001 0.00005 0.00003 -2.15193 D33 0.00597 0.00005 0.00001 0.00001 0.00002 0.00599 D34 -3.13306 -0.00001 -0.00001 0.00001 0.00001 -3.13305 D35 3.13585 0.00008 0.00002 0.00000 0.00002 3.13587 D36 -0.00318 0.00002 -0.00000 0.00001 0.00001 -0.00317 D37 0.00496 -0.00005 -0.00001 -0.00002 -0.00003 0.00493 D38 -3.13879 -0.00008 -0.00002 -0.00001 -0.00003 -3.13882 D39 -3.13920 0.00002 0.00001 -0.00003 -0.00002 -3.13922 D40 0.00023 -0.00002 0.00000 -0.00002 -0.00001 0.00022 D41 -0.00636 -0.00010 -0.00002 0.00003 0.00001 -0.00635 D42 -3.13049 -0.00006 -0.00001 0.00001 -0.00001 -3.13050 D43 3.13737 -0.00006 -0.00001 0.00001 0.00000 3.13737 D44 0.01323 -0.00003 -0.00000 -0.00001 -0.00001 0.01322 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-3.736813D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3782 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2157 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5186 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4168 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0069 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4065 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3955 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3937 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5081 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3898 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3893 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0832 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3886 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0792 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0899 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0965 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0942 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0911 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0907 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.7758 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.7015 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.5168 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.3185 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 115.6858 -DE/DX = 0.0001 ! ! A6 A(3,2,22) 115.8247 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.5042 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.0305 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.4639 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1966 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.4024 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.401 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.601 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.7411 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6546 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.4389 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.0609 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.5001 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.2823 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.3214 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.3962 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.0113 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.3099 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.6713 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.5794 -DE/DX = 0.0 ! ! A26 A(4,13,15) 112.2941 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.7608 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.8816 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.654 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.4196 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5555 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.4434 -DE/DX = 0.0 ! ! A33 A(1,18,21) 114.089 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.475 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.8854 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.1912 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -6.5048 -DE/DX = 0.0004 ! ! D2 D(17,1,2,22) -173.5281 -DE/DX = -0.0004 ! ! D3 D(18,1,2,3) 174.3645 -DE/DX = 0.0004 ! ! D4 D(18,1,2,22) 7.3412 -DE/DX = -0.0004 ! ! D5 D(2,1,18,19) 118.9557 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -124.5663 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -2.65 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -60.1966 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 56.2813 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 178.1976 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -144.0 -DE/DX = -0.0015 ! ! D12 D(1,2,3,8) 36.4359 -DE/DX = -0.001 ! ! D13 D(22,2,3,4) 23.008 -DE/DX = -0.0007 ! ! D14 D(22,2,3,8) -156.5562 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) -178.7954 -DE/DX = 0.0003 ! ! D16 D(2,3,4,13) 1.1378 -DE/DX = 0.0003 ! ! D17 D(8,3,4,5) 0.7713 -DE/DX = -0.0002 ! ! D18 D(8,3,4,13) -179.2955 -DE/DX = -0.0002 ! ! D19 D(2,3,8,7) 179.3823 -DE/DX = -0.0003 ! ! D20 D(2,3,8,9) -1.6045 -DE/DX = -0.0003 ! ! D21 D(4,3,8,7) -0.1734 -DE/DX = 0.0002 ! ! D22 D(4,3,8,9) 178.8399 -DE/DX = 0.0002 ! ! D23 D(3,4,5,6) -0.8608 -DE/DX = 0.0001 ! ! D24 D(3,4,5,12) 179.8044 -DE/DX = 0.0001 ! ! D25 D(13,4,5,6) 179.2053 -DE/DX = 0.0001 ! ! D26 D(13,4,5,12) -0.1296 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) 176.6818 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -64.0306 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 56.7696 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -3.3864 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 115.9012 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -123.2986 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.3423 -DE/DX = 0.0001 ! ! D34 D(4,5,6,11) -179.5111 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 179.6712 -DE/DX = 0.0001 ! ! D36 D(12,5,6,11) -0.1822 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.2841 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) -179.8394 -DE/DX = -0.0001 ! ! D39 D(11,6,7,8) -179.8632 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.0134 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.3644 -DE/DX = -0.0001 ! ! D42 D(6,7,8,9) -179.3641 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) 179.7579 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) 0.7583 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02787939 RMS(Int)= 0.01151318 Iteration 2 RMS(Cart)= 0.00062663 RMS(Int)= 0.01150690 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.01150690 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01150690 Iteration 1 RMS(Cart)= 0.01540103 RMS(Int)= 0.00629245 Iteration 2 RMS(Cart)= 0.00847935 RMS(Int)= 0.00702520 Iteration 3 RMS(Cart)= 0.00465013 RMS(Int)= 0.00793725 Iteration 4 RMS(Cart)= 0.00254444 RMS(Int)= 0.00854041 Iteration 5 RMS(Cart)= 0.00139052 RMS(Int)= 0.00889416 Iteration 6 RMS(Cart)= 0.00075938 RMS(Int)= 0.00909360 Iteration 7 RMS(Cart)= 0.00041455 RMS(Int)= 0.00920420 Iteration 8 RMS(Cart)= 0.00022626 RMS(Int)= 0.00926506 Iteration 9 RMS(Cart)= 0.00012348 RMS(Int)= 0.00929841 Iteration 10 RMS(Cart)= 0.00006738 RMS(Int)= 0.00931666 Iteration 11 RMS(Cart)= 0.00003677 RMS(Int)= 0.00932662 Iteration 12 RMS(Cart)= 0.00002006 RMS(Int)= 0.00933207 Iteration 13 RMS(Cart)= 0.00001095 RMS(Int)= 0.00933504 Iteration 14 RMS(Cart)= 0.00000597 RMS(Int)= 0.00933666 Iteration 15 RMS(Cart)= 0.00000326 RMS(Int)= 0.00933754 Iteration 16 RMS(Cart)= 0.00000178 RMS(Int)= 0.00933803 Iteration 17 RMS(Cart)= 0.00000097 RMS(Int)= 0.00933829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900010 -0.191142 0.865478 2 7 0 0.464731 -0.371486 0.791534 3 6 0 1.387246 -0.340715 1.866384 4 6 0 2.586363 0.376123 1.701662 5 6 0 3.485575 0.409809 2.766061 6 6 0 3.207517 -0.218029 3.974347 7 6 0 2.005813 -0.897708 4.129752 8 6 0 1.095521 -0.959202 3.082901 9 1 0 0.153135 -1.471475 3.202444 10 1 0 1.769741 -1.383474 5.068872 11 1 0 3.920405 -0.168215 4.788454 12 1 0 4.416773 0.952543 2.645270 13 6 0 2.904112 1.089839 0.411619 14 1 0 3.845363 1.633006 0.496027 15 1 0 3.010766 0.397003 -0.431663 16 1 0 2.126592 1.812510 0.145675 17 8 0 -1.518662 -0.131628 1.910587 18 6 0 -1.600277 -0.089318 -0.478185 19 1 0 -2.319255 -0.906646 -0.557899 20 1 0 -2.162433 0.845417 -0.504404 21 1 0 -0.926047 -0.126839 -1.335730 22 1 0 0.854119 -0.260374 -0.130331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378590 0.000000 3 C 2.501145 1.416786 0.000000 4 C 3.629847 2.426638 1.406724 0.000000 5 C 4.817335 3.692516 2.403267 1.393794 0.000000 6 C 5.151463 4.204369 2.787821 2.429804 1.389767 7 C 4.427023 3.714235 2.411577 2.802732 2.399782 8 C 3.080427 2.448198 1.395544 2.431774 2.772533 9 H 2.865271 2.668250 2.141659 3.403904 3.851599 10 H 5.120327 4.585062 3.389628 3.886021 3.385689 11 H 6.215036 5.287568 3.871065 3.406502 2.147851 12 H 5.722225 4.561581 3.384851 2.138471 1.084564 13 C 4.039585 2.868865 2.542383 1.508167 2.518717 14 H 5.097311 3.941318 3.437411 2.149045 2.603595 15 H 4.162050 2.927299 2.908791 2.175231 3.232807 16 H 3.700414 2.819354 2.853743 2.166955 3.268153 17 O 1.215946 2.289903 2.913755 4.141580 5.105622 18 C 1.518609 2.440505 3.805982 4.743029 6.053111 19 H 2.133589 3.139736 4.464927 5.551234 6.817464 20 H 2.131840 3.172112 4.430323 5.257188 6.541077 21 H 2.202301 2.553306 3.956084 4.670733 6.047734 22 H 2.018266 1.006879 2.068224 2.600384 3.970238 6 7 8 9 10 6 C 0.000000 7 C 1.389319 0.000000 8 C 2.409261 1.388636 0.000000 9 H 3.390606 2.149773 1.079262 0.000000 10 H 2.150220 1.083349 2.139780 2.470771 0.000000 11 H 1.083264 2.152141 3.393308 4.290249 2.486131 12 H 2.144524 3.382284 3.857072 4.936083 4.282242 13 C 3.807309 4.310661 3.821691 4.681550 5.393893 14 H 3.991477 4.795041 4.579639 5.531279 5.858180 15 H 4.453077 4.846928 4.226064 4.986381 5.913216 16 H 4.466566 4.820035 4.168068 4.901319 5.880436 17 O 5.157842 4.234796 2.982139 2.501798 4.728157 18 C 6.554120 5.906815 4.550315 4.304863 6.618286 19 H 7.180575 6.378116 4.991882 4.535629 6.971930 20 H 7.072940 6.472106 5.171042 4.946773 7.175747 21 H 6.729902 6.249923 4.929896 4.854659 7.061539 22 H 4.731665 4.458801 3.297196 3.614628 5.397354 11 12 13 14 15 11 H 0.000000 12 H 2.468950 0.000000 13 C 4.666073 2.701146 0.000000 14 H 4.655637 2.325679 1.090004 0.000000 15 H 5.328839 3.428264 1.096595 1.756379 0.000000 16 H 5.356905 3.497491 1.094311 1.763276 1.765996 17 O 6.153609 6.078204 4.826988 5.821312 5.126529 18 C 7.630311 6.859033 4.740431 5.794004 4.636851 19 H 8.249977 7.687063 5.675339 6.750045 5.488584 20 H 8.126666 7.295058 5.154485 6.141235 5.193107 21 H 7.809958 6.749752 4.382197 5.405437 4.073113 22 H 5.796986 4.676284 2.513813 3.595101 2.274658 16 17 18 19 20 16 H 0.000000 17 O 4.492490 0.000000 18 C 4.230332 2.390541 0.000000 19 H 5.258743 2.708325 1.091470 0.000000 20 H 4.444503 2.683512 1.091072 1.759880 0.000000 21 H 3.908228 3.299968 1.091502 1.775992 1.779055 22 H 2.447900 3.132413 2.484818 3.266616 3.234546 21 22 21 H 0.000000 22 H 2.154022 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0598485 0.7719443 0.5843760 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.3653573269 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.07D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.008667 0.005810 -0.001170 Rot= 0.999994 0.001213 -0.000115 0.003379 Ang= 0.41 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.727507769 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001636141 -0.001486007 0.002301229 2 7 -0.000244415 0.001141542 -0.002548816 3 6 -0.001712046 0.005525249 0.003229477 4 6 0.001302045 -0.002623694 -0.000860626 5 6 0.000384250 -0.000147939 -0.000148647 6 6 -0.000312430 0.000158631 -0.000159669 7 6 -0.000246882 -0.000344754 0.000326934 8 6 0.000573403 -0.000555752 -0.001838843 9 1 -0.000366742 -0.000304590 -0.000024801 10 1 0.000000921 0.000057893 0.000024170 11 1 -0.000037915 -0.000076656 -0.000028285 12 1 -0.000038803 -0.000005502 0.000036784 13 6 0.000129170 0.000004320 -0.000106149 14 1 -0.000022446 -0.000017457 0.000039489 15 1 -0.000105415 0.000095444 0.000107985 16 1 0.000043127 -0.000142842 0.000086124 17 8 0.000881579 -0.000446726 -0.000589100 18 6 -0.000171396 -0.000115388 -0.000143317 19 1 0.000169278 0.000195597 -0.000045462 20 1 0.000102171 -0.000204003 0.000041894 21 1 -0.000154765 -0.000072131 0.000091565 22 1 0.001463452 -0.000635234 0.000208063 ------------------------------------------------------------------- Cartesian Forces: Max 0.005525249 RMS 0.001103473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002793259 RMS 0.000686568 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 26 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00014 0.00220 0.00590 0.01383 0.01665 Eigenvalues --- 0.01885 0.02004 0.02129 0.02201 0.02260 Eigenvalues --- 0.02303 0.02351 0.02553 0.04307 0.05984 Eigenvalues --- 0.06138 0.06375 0.06729 0.12524 0.12935 Eigenvalues --- 0.14604 0.15206 0.15380 0.15598 0.15712 Eigenvalues --- 0.15829 0.15856 0.16231 0.16495 0.19656 Eigenvalues --- 0.21171 0.21593 0.22618 0.23331 0.23580 Eigenvalues --- 0.24357 0.27133 0.30923 0.32824 0.33404 Eigenvalues --- 0.34055 0.34242 0.34604 0.34691 0.34897 Eigenvalues --- 0.35462 0.35607 0.35626 0.35945 0.36845 Eigenvalues --- 0.39292 0.42166 0.43141 0.46796 0.47130 Eigenvalues --- 0.47453 0.48111 0.50430 0.898871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.07614719D-04 EMin= 1.37012672D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02705474 RMS(Int)= 0.00042718 Iteration 2 RMS(Cart)= 0.00057496 RMS(Int)= 0.00007389 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00007389 Iteration 1 RMS(Cart)= 0.00001501 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000763 Iteration 4 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000821 Iteration 5 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000855 Iteration 6 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60516 0.00061 0.00000 0.00119 0.00119 2.60634 R2 2.29780 -0.00098 0.00000 -0.00138 -0.00138 2.29642 R3 2.86975 0.00006 0.00000 -0.00066 -0.00066 2.86910 R4 2.67734 0.00029 0.00000 0.00422 0.00422 2.68156 R5 1.90273 0.00031 0.00000 0.00070 0.00070 1.90342 R6 2.65832 -0.00017 0.00000 -0.00296 -0.00293 2.65539 R7 2.63720 -0.00112 0.00000 -0.00223 -0.00220 2.63500 R8 2.63389 0.00005 0.00000 0.00097 0.00097 2.63486 R9 2.85002 -0.00013 0.00000 -0.00043 -0.00043 2.84960 R10 2.62628 0.00018 0.00000 -0.00004 -0.00006 2.62621 R11 2.04953 -0.00004 0.00000 -0.00013 -0.00013 2.04940 R12 2.62543 0.00003 0.00000 0.00079 0.00076 2.62619 R13 2.04707 -0.00005 0.00000 -0.00001 -0.00001 2.04706 R14 2.62414 -0.00019 0.00000 -0.00057 -0.00057 2.62357 R15 2.04723 -0.00001 0.00000 -0.00012 -0.00012 2.04712 R16 2.03951 0.00046 0.00000 0.00116 0.00116 2.04067 R17 2.05981 -0.00003 0.00000 0.00000 0.00000 2.05981 R18 2.07226 -0.00015 0.00000 -0.00043 -0.00043 2.07183 R19 2.06795 -0.00015 0.00000 -0.00095 -0.00095 2.06700 R20 2.06258 -0.00025 0.00000 -0.00067 -0.00067 2.06191 R21 2.06183 -0.00023 0.00000 -0.00072 -0.00072 2.06111 R22 2.06264 -0.00017 0.00000 -0.00045 -0.00045 2.06219 A1 2.16057 -0.00080 0.00000 -0.00355 -0.00355 2.15702 A2 2.00182 0.00045 0.00000 0.00118 0.00118 2.00300 A3 2.12069 0.00035 0.00000 0.00232 0.00231 2.12300 A4 2.21562 -0.00213 0.00000 -0.01076 -0.01085 2.20477 A5 2.00151 0.00276 0.00000 0.01924 0.01917 2.02068 A6 2.02683 -0.00033 0.00000 -0.00137 -0.00149 2.02534 A7 2.06834 0.00219 0.00000 0.00841 0.00808 2.07642 A8 2.11249 -0.00267 0.00000 -0.00954 -0.00987 2.10262 A9 2.10146 0.00054 0.00000 0.00292 0.00269 2.10415 A10 2.06330 -0.00035 0.00000 -0.00160 -0.00155 2.06175 A11 2.11871 0.00022 0.00000 -0.00031 -0.00033 2.11838 A12 2.10117 0.00014 0.00000 0.00191 0.00189 2.10306 A13 2.12228 -0.00019 0.00000 -0.00069 -0.00069 2.12158 A14 2.07255 0.00012 0.00000 0.00080 0.00081 2.07336 A15 2.08826 0.00007 0.00000 -0.00011 -0.00011 2.08816 A16 2.08440 0.00022 0.00000 0.00196 0.00191 2.08631 A17 2.09549 -0.00006 0.00000 -0.00078 -0.00077 2.09473 A18 2.10326 -0.00016 0.00000 -0.00112 -0.00111 2.10215 A19 2.09942 -0.00037 0.00000 -0.00276 -0.00278 2.09664 A20 2.09996 0.00016 0.00000 0.00050 0.00050 2.10046 A21 2.08381 0.00021 0.00000 0.00227 0.00228 2.08608 A22 2.09498 0.00017 0.00000 0.00076 0.00080 2.09578 A23 2.08225 -0.00013 0.00000 -0.00009 -0.00012 2.08213 A24 2.10588 -0.00004 0.00000 -0.00069 -0.00071 2.10517 A25 1.92999 -0.00001 0.00000 0.00029 0.00029 1.93028 A26 1.95981 0.00001 0.00000 -0.00048 -0.00049 1.95933 A27 1.95056 -0.00013 0.00000 -0.00221 -0.00221 1.94835 A28 1.86545 0.00006 0.00000 0.00064 0.00064 1.86609 A29 1.87893 0.00007 0.00000 0.00242 0.00242 1.88136 A30 1.87492 0.00001 0.00000 -0.00044 -0.00044 1.87448 A31 1.89459 0.00006 0.00000 0.00043 0.00043 1.89502 A32 1.89261 -0.00005 0.00000 0.00041 0.00041 1.89302 A33 1.99106 0.00008 0.00000 -0.00082 -0.00082 1.99024 A34 1.87589 -0.00002 0.00000 0.00027 0.00027 1.87616 A35 1.90052 -0.00010 0.00000 -0.00085 -0.00085 1.89966 A36 1.90587 0.00002 0.00000 0.00063 0.00063 1.90649 D1 -0.15589 0.00045 0.00000 0.01692 0.01701 -0.13888 D2 -2.98633 -0.00074 0.00000 -0.01099 -0.01108 -2.99741 D3 3.00084 0.00067 0.00000 0.02050 0.02059 3.02143 D4 0.17040 -0.00052 0.00000 -0.00741 -0.00750 0.16290 D5 2.07657 -0.00011 0.00000 -0.00327 -0.00328 2.07329 D6 -2.17365 -0.00013 0.00000 -0.00250 -0.00250 -2.17616 D7 -0.04583 -0.00008 0.00000 -0.00195 -0.00195 -0.04778 D8 -1.05026 0.00012 0.00000 0.00027 0.00028 -1.04998 D9 0.98270 0.00010 0.00000 0.00105 0.00105 0.98375 D10 3.11052 0.00015 0.00000 0.00160 0.00160 3.11213 D11 -2.35620 -0.00279 0.00000 0.00000 0.00001 -2.35619 D12 0.74016 -0.00109 0.00000 0.04536 0.04534 0.78549 D13 0.47035 -0.00112 0.00000 0.03139 0.03133 0.50168 D14 -2.71648 0.00058 0.00000 0.07675 0.07666 -2.63982 D15 3.13427 0.00091 0.00000 0.02527 0.02553 -3.12339 D16 -0.01046 0.00095 0.00000 0.02723 0.02745 0.01699 D17 0.03762 -0.00069 0.00000 -0.01946 -0.01951 0.01811 D18 -3.10711 -0.00066 0.00000 -0.01750 -0.01758 -3.12470 D19 -3.12344 -0.00099 0.00000 -0.02381 -0.02362 3.13613 D20 0.00416 -0.00104 0.00000 -0.02588 -0.02573 -0.02156 D21 -0.02794 0.00079 0.00000 0.02254 0.02257 -0.00537 D22 3.09966 0.00074 0.00000 0.02048 0.02046 3.12013 D23 -0.02416 0.00018 0.00000 0.00515 0.00520 -0.01897 D24 3.13213 0.00017 0.00000 0.00460 0.00460 3.13673 D25 3.12054 0.00014 0.00000 0.00322 0.00329 3.12383 D26 -0.00636 0.00014 0.00000 0.00267 0.00270 -0.00366 D27 3.08472 -0.00003 0.00000 -0.01303 -0.01302 3.07170 D28 -1.11655 0.00005 0.00000 -0.01234 -0.01233 -1.12887 D29 0.99185 -0.00003 0.00000 -0.01483 -0.01481 0.97704 D30 -0.06008 0.00000 0.00000 -0.01104 -0.01106 -0.07114 D31 2.02184 0.00008 0.00000 -0.01035 -0.01036 2.01148 D32 -2.15295 0.00001 0.00000 -0.01284 -0.01285 -2.16580 D33 0.00069 0.00026 0.00000 0.00622 0.00619 0.00689 D34 -3.13161 -0.00001 0.00000 0.00018 0.00015 -3.13146 D35 3.12746 0.00027 0.00000 0.00678 0.00680 3.13426 D36 -0.00485 -0.00000 0.00000 0.00074 0.00076 -0.00409 D37 0.00985 -0.00016 0.00000 -0.00334 -0.00337 0.00648 D38 -3.13043 -0.00029 0.00000 -0.00738 -0.00735 -3.13778 D39 -3.14108 0.00011 0.00000 0.00273 0.00270 -3.13838 D40 0.00183 -0.00002 0.00000 -0.00130 -0.00128 0.00055 D41 0.00376 -0.00036 0.00000 -0.01098 -0.01093 -0.00717 D42 -3.12365 -0.00031 0.00000 -0.00889 -0.00880 -3.13245 D43 -3.13914 -0.00024 0.00000 -0.00698 -0.00698 3.13707 D44 0.01664 -0.00018 0.00000 -0.00490 -0.00485 0.01179 Item Value Threshold Converged? Maximum Force 0.002668 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.129157 0.001800 NO RMS Displacement 0.027078 0.001200 NO Predicted change in Energy=-1.566768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899117 -0.164721 0.865526 2 7 0 0.464240 -0.358049 0.787283 3 6 0 1.383223 -0.311111 1.867508 4 6 0 2.589726 0.390560 1.704661 5 6 0 3.489639 0.406781 2.769548 6 6 0 3.205103 -0.229200 3.972014 7 6 0 2.000503 -0.906051 4.120786 8 6 0 1.092630 -0.951750 3.071432 9 1 0 0.150677 -1.468276 3.181239 10 1 0 1.763706 -1.403366 5.053586 11 1 0 3.918474 -0.192814 4.786400 12 1 0 4.426174 0.941254 2.653929 13 6 0 2.913210 1.107997 0.418376 14 1 0 3.854973 1.649488 0.507709 15 1 0 3.021011 0.417626 -0.426483 16 1 0 2.136026 1.830564 0.153231 17 8 0 -1.504654 -0.063281 1.914230 18 6 0 -1.611727 -0.110934 -0.474029 19 1 0 -2.334739 -0.927031 -0.516143 20 1 0 -2.169516 0.824592 -0.531210 21 1 0 -0.945541 -0.185480 -1.335128 22 1 0 0.863068 -0.296797 -0.135611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379218 0.000000 3 C 2.496893 1.419020 0.000000 4 C 3.631049 2.433041 1.405173 0.000000 5 C 4.817997 3.696942 2.401257 1.394307 0.000000 6 C 5.147723 4.203741 2.784763 2.429749 1.389733 7 C 4.422000 3.711152 2.410861 2.804646 2.401436 8 C 3.074491 2.442272 1.394380 2.431287 2.771713 9 H 2.857246 2.657433 2.141048 3.403603 3.851492 10 H 5.115146 4.580681 3.389526 3.887901 3.387079 11 H 6.211540 5.286962 3.868000 3.406319 2.147348 12 H 5.725408 4.568312 3.383257 2.139372 1.084493 13 C 4.043958 2.877992 2.540612 1.507941 2.520314 14 H 5.101055 3.950372 3.435484 2.149057 2.606474 15 H 4.168431 2.934617 2.911322 2.174514 3.230223 16 H 3.701435 2.826113 2.844684 2.164807 3.271780 17 O 1.215214 2.287671 2.898868 4.124783 5.088761 18 C 1.518260 2.441642 3.806913 4.759243 6.067352 19 H 2.133339 3.139577 4.459191 5.560429 6.818959 20 H 2.131554 3.173914 4.434593 5.276162 6.564724 21 H 2.201242 2.553800 3.961793 4.697899 6.072064 22 H 2.031014 1.007249 2.069602 2.615418 3.979177 6 7 8 9 10 6 C 0.000000 7 C 1.389719 0.000000 8 C 2.407419 1.388332 0.000000 9 H 3.389712 2.149582 1.079876 0.000000 10 H 2.150834 1.083288 2.140849 2.472197 0.000000 11 H 1.083258 2.151827 3.391532 4.289480 2.485930 12 H 2.144371 3.383501 3.856201 4.935966 4.283028 13 C 3.808102 4.312454 3.820442 4.679976 5.395690 14 H 3.994147 4.798350 4.579264 5.530825 5.861597 15 H 4.449612 4.844709 4.222470 4.981073 5.909990 16 H 4.468631 4.821713 4.164834 4.898243 5.883061 17 O 5.142355 4.226733 2.978990 2.513850 4.725839 18 C 6.556153 5.898537 4.537710 4.278952 6.604427 19 H 7.163823 6.347903 4.961670 4.487858 6.931524 20 H 7.090559 6.482688 5.174555 4.941944 7.184982 21 H 6.737620 6.242227 4.915190 4.821289 7.045491 22 H 4.728878 4.447681 3.281279 3.589061 5.381767 11 12 13 14 15 11 H 0.000000 12 H 2.468056 0.000000 13 C 4.667151 2.704544 0.000000 14 H 4.658895 2.331121 1.090005 0.000000 15 H 5.324680 3.426019 1.096367 1.756614 0.000000 16 H 5.360731 3.505587 1.093809 1.764432 1.765123 17 O 6.138115 6.060607 4.809053 5.799783 5.117797 18 C 7.632951 6.880949 4.770454 5.826466 4.663035 19 H 8.231568 7.697388 5.705754 6.782275 5.522698 20 H 8.147129 7.325424 5.178429 6.168814 5.207509 21 H 7.818683 6.785089 4.431458 5.459679 4.113746 22 H 5.794179 4.691485 2.546259 3.626760 2.291664 16 17 18 19 20 16 H 0.000000 17 O 4.465683 0.000000 18 C 4.267145 2.391133 0.000000 19 H 5.295293 2.709579 1.091116 0.000000 20 H 4.474162 2.685244 1.090691 1.759463 0.000000 21 H 3.971864 3.299374 1.091262 1.774966 1.778945 22 H 2.495900 3.140459 2.504731 3.281457 3.257388 21 22 21 H 0.000000 22 H 2.173085 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0618224 0.7708966 0.5855223 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4188072226 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.05D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000737 0.026833 0.000196 Rot= 0.999998 0.000251 -0.000182 0.002145 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.727665636 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149872 -0.001883059 0.000428189 2 7 0.000699503 0.002399087 -0.000833249 3 6 -0.001304108 0.001086460 0.001095787 4 6 0.000768967 -0.001463266 -0.000650632 5 6 0.000010097 0.000000310 0.000060431 6 6 -0.000009104 -0.000010753 -0.000042331 7 6 -0.000033088 -0.000015510 0.000017700 8 6 0.000058797 0.000068857 0.000036054 9 1 -0.000093926 -0.000037774 -0.000061874 10 1 -0.000000415 0.000012652 0.000009106 11 1 0.000002205 -0.000017026 0.000002110 12 1 -0.000015487 -0.000001724 -0.000016093 13 6 0.000069746 -0.000063940 0.000079188 14 1 -0.000031318 0.000030100 -0.000004358 15 1 -0.000044832 0.000024132 -0.000012416 16 1 -0.000000695 0.000020444 -0.000060853 17 8 0.000101378 -0.000067222 0.000012001 18 6 0.000030973 -0.000064223 -0.000116835 19 1 -0.000028482 0.000023722 0.000031894 20 1 -0.000026989 0.000001473 -0.000006902 21 1 -0.000016131 0.000028446 0.000025817 22 1 0.000012783 -0.000071183 0.000007265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399087 RMS 0.000522645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001899381 RMS 0.000285627 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 26 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.58D-04 DEPred=-1.57D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.1730D+00 3.8257D-01 Trust test= 1.01D+00 RLast= 1.28D-01 DXMaxT set to 6.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00220 0.00583 0.01388 0.01665 Eigenvalues --- 0.01903 0.02022 0.02134 0.02200 0.02260 Eigenvalues --- 0.02311 0.02349 0.02561 0.04301 0.05988 Eigenvalues --- 0.06141 0.06374 0.06734 0.12539 0.12925 Eigenvalues --- 0.14603 0.15232 0.15372 0.15601 0.15720 Eigenvalues --- 0.15829 0.15859 0.16230 0.16495 0.19658 Eigenvalues --- 0.21165 0.21503 0.22605 0.23266 0.23528 Eigenvalues --- 0.24317 0.26990 0.30938 0.32834 0.33430 Eigenvalues --- 0.33961 0.34231 0.34619 0.34688 0.34878 Eigenvalues --- 0.35461 0.35605 0.35622 0.35893 0.36683 Eigenvalues --- 0.39150 0.42174 0.43121 0.46790 0.47123 Eigenvalues --- 0.47445 0.48115 0.50225 0.898371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.40499151D-06 EMin= 1.37026955D-04 Quartic linear search produced a step of 0.03061. Iteration 1 RMS(Cart)= 0.00256857 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60634 -0.00016 0.00004 -0.00037 -0.00034 2.60601 R2 2.29642 -0.00005 -0.00004 0.00005 0.00001 2.29643 R3 2.86910 0.00008 -0.00002 0.00017 0.00015 2.86924 R4 2.68156 -0.00007 0.00013 -0.00003 0.00010 2.68166 R5 1.90342 -0.00001 0.00002 -0.00002 -0.00000 1.90342 R6 2.65539 -0.00003 -0.00009 -0.00009 -0.00018 2.65521 R7 2.63500 -0.00004 -0.00007 0.00005 -0.00002 2.63498 R8 2.63486 0.00003 0.00003 0.00011 0.00014 2.63500 R9 2.84960 0.00000 -0.00001 -0.00011 -0.00012 2.84948 R10 2.62621 0.00002 -0.00000 -0.00007 -0.00007 2.62614 R11 2.04940 -0.00001 -0.00000 -0.00002 -0.00003 2.04937 R12 2.62619 0.00001 0.00002 0.00009 0.00011 2.62630 R13 2.04706 0.00000 -0.00000 0.00001 0.00001 2.04707 R14 2.62357 -0.00003 -0.00002 -0.00011 -0.00013 2.62344 R15 2.04712 0.00000 -0.00000 0.00000 -0.00000 2.04711 R16 2.04067 0.00009 0.00004 0.00016 0.00020 2.04087 R17 2.05981 -0.00001 0.00000 -0.00004 -0.00004 2.05978 R18 2.07183 -0.00001 -0.00001 0.00002 0.00000 2.07184 R19 2.06700 0.00003 -0.00003 0.00011 0.00008 2.06708 R20 2.06191 0.00000 -0.00002 -0.00004 -0.00006 2.06185 R21 2.06111 0.00002 -0.00002 0.00012 0.00010 2.06121 R22 2.06219 -0.00003 -0.00001 -0.00007 -0.00009 2.06210 A1 2.15702 -0.00017 -0.00011 -0.00027 -0.00038 2.15664 A2 2.00300 0.00011 0.00004 0.00026 0.00030 2.00330 A3 2.12300 0.00006 0.00007 0.00001 0.00009 2.12309 A4 2.20477 -0.00024 -0.00033 -0.00054 -0.00088 2.20388 A5 2.02068 0.00040 0.00059 0.00067 0.00125 2.02193 A6 2.02534 0.00007 -0.00005 0.00074 0.00069 2.02603 A7 2.07642 0.00012 0.00025 0.00012 0.00036 2.07677 A8 2.10262 -0.00019 -0.00030 -0.00025 -0.00056 2.10206 A9 2.10415 0.00007 0.00008 0.00013 0.00021 2.10435 A10 2.06175 -0.00006 -0.00005 -0.00018 -0.00023 2.06152 A11 2.11838 0.00002 -0.00001 0.00004 0.00003 2.11841 A12 2.10306 0.00004 0.00006 0.00014 0.00020 2.10326 A13 2.12158 0.00001 -0.00002 0.00004 0.00002 2.12161 A14 2.07336 -0.00002 0.00002 -0.00020 -0.00017 2.07319 A15 2.08816 0.00002 -0.00000 0.00015 0.00015 2.08831 A16 2.08631 0.00003 0.00006 0.00010 0.00015 2.08646 A17 2.09473 -0.00000 -0.00002 0.00005 0.00003 2.09476 A18 2.10215 -0.00002 -0.00003 -0.00015 -0.00019 2.10196 A19 2.09664 -0.00004 -0.00009 -0.00014 -0.00023 2.09641 A20 2.10046 0.00001 0.00002 -0.00005 -0.00003 2.10043 A21 2.08608 0.00003 0.00007 0.00019 0.00026 2.08634 A22 2.09578 0.00001 0.00002 0.00004 0.00007 2.09584 A23 2.08213 -0.00008 -0.00000 -0.00043 -0.00043 2.08170 A24 2.10517 0.00007 -0.00002 0.00040 0.00038 2.10554 A25 1.93028 0.00002 0.00001 0.00026 0.00027 1.93055 A26 1.95933 0.00001 -0.00001 0.00009 0.00008 1.95941 A27 1.94835 0.00006 -0.00007 0.00028 0.00021 1.94856 A28 1.86609 0.00001 0.00002 0.00023 0.00025 1.86633 A29 1.88136 -0.00004 0.00007 -0.00027 -0.00020 1.88116 A30 1.87448 -0.00006 -0.00001 -0.00062 -0.00064 1.87384 A31 1.89502 -0.00002 0.00001 -0.00018 -0.00017 1.89485 A32 1.89302 0.00001 0.00001 0.00004 0.00005 1.89307 A33 1.99024 0.00001 -0.00003 0.00007 0.00004 1.99029 A34 1.87616 -0.00002 0.00001 -0.00029 -0.00028 1.87588 A35 1.89966 0.00003 -0.00003 0.00056 0.00054 1.90020 A36 1.90649 -0.00001 0.00002 -0.00023 -0.00021 1.90628 D1 -0.13888 0.00050 0.00052 0.00099 0.00152 -0.13736 D2 -2.99741 -0.00055 -0.00034 -0.00285 -0.00319 -3.00060 D3 3.02143 0.00053 0.00063 0.00096 0.00159 3.02302 D4 0.16290 -0.00052 -0.00023 -0.00289 -0.00312 0.15978 D5 2.07329 0.00001 -0.00010 0.00558 0.00548 2.07878 D6 -2.17616 -0.00003 -0.00008 0.00517 0.00509 -2.17107 D7 -0.04778 -0.00002 -0.00006 0.00494 0.00488 -0.04290 D8 -1.04998 0.00004 0.00001 0.00555 0.00556 -1.04442 D9 0.98375 0.00000 0.00003 0.00514 0.00517 0.98892 D10 3.11213 0.00001 0.00005 0.00491 0.00496 3.11709 D11 -2.35619 -0.00190 0.00000 0.00000 0.00000 -2.35619 D12 0.78549 -0.00129 0.00139 -0.00166 -0.00027 0.78522 D13 0.50168 -0.00080 0.00096 0.00384 0.00480 0.50648 D14 -2.63982 -0.00019 0.00235 0.00219 0.00453 -2.63529 D15 -3.12339 0.00034 0.00078 -0.00065 0.00014 -3.12325 D16 0.01699 0.00036 0.00084 -0.00079 0.00005 0.01704 D17 0.01811 -0.00027 -0.00060 0.00101 0.00041 0.01852 D18 -3.12470 -0.00025 -0.00054 0.00087 0.00032 -3.12437 D19 3.13613 -0.00034 -0.00072 0.00067 -0.00004 3.13608 D20 -0.02156 -0.00037 -0.00079 0.00125 0.00047 -0.02109 D21 -0.00537 0.00028 0.00069 -0.00101 -0.00032 -0.00569 D22 3.12013 0.00025 0.00063 -0.00043 0.00019 3.12032 D23 -0.01897 0.00011 0.00016 -0.00021 -0.00005 -0.01902 D24 3.13673 0.00007 0.00014 -0.00042 -0.00028 3.13645 D25 3.12383 0.00009 0.00010 -0.00007 0.00003 3.12386 D26 -0.00366 0.00005 0.00008 -0.00028 -0.00020 -0.00385 D27 3.07170 -0.00003 -0.00040 -0.00123 -0.00163 3.07007 D28 -1.12887 0.00001 -0.00038 -0.00070 -0.00108 -1.12995 D29 0.97704 -0.00002 -0.00045 -0.00124 -0.00170 0.97534 D30 -0.07114 -0.00000 -0.00034 -0.00138 -0.00171 -0.07285 D31 2.01148 0.00003 -0.00032 -0.00085 -0.00117 2.01031 D32 -2.16580 -0.00000 -0.00039 -0.00139 -0.00178 -2.16759 D33 0.00689 0.00005 0.00019 -0.00059 -0.00040 0.00649 D34 -3.13146 -0.00002 0.00000 -0.00034 -0.00033 -3.13179 D35 3.13426 0.00009 0.00021 -0.00038 -0.00017 3.13409 D36 -0.00409 0.00002 0.00002 -0.00013 -0.00010 -0.00419 D37 0.00648 -0.00004 -0.00010 0.00060 0.00049 0.00697 D38 -3.13778 -0.00009 -0.00022 0.00064 0.00042 -3.13736 D39 -3.13838 0.00003 0.00008 0.00035 0.00043 -3.13795 D40 0.00055 -0.00001 -0.00004 0.00039 0.00036 0.00091 D41 -0.00717 -0.00012 -0.00033 0.00019 -0.00014 -0.00731 D42 -3.13245 -0.00009 -0.00027 -0.00039 -0.00065 -3.13310 D43 3.13707 -0.00008 -0.00021 0.00015 -0.00007 3.13700 D44 0.01179 -0.00005 -0.00015 -0.00043 -0.00058 0.01121 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.012948 0.001800 NO RMS Displacement 0.002569 0.001200 NO Predicted change in Energy=-8.522880D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898213 -0.164226 0.865640 2 7 0 0.464928 -0.357351 0.786285 3 6 0 1.383828 -0.310489 1.866652 4 6 0 2.590228 0.391354 1.704596 5 6 0 3.489646 0.406905 2.770008 6 6 0 3.204524 -0.229791 3.971915 7 6 0 1.999649 -0.906407 4.120051 8 6 0 1.092448 -0.951503 3.070178 9 1 0 0.150329 -1.468223 3.178683 10 1 0 1.762398 -1.403894 5.052643 11 1 0 3.917613 -0.194182 4.786592 12 1 0 4.426278 0.941297 2.654950 13 6 0 2.914124 1.109431 0.418846 14 1 0 3.854929 1.652399 0.509077 15 1 0 3.023416 0.419458 -0.426150 16 1 0 2.136227 1.830911 0.152660 17 8 0 -1.502345 -0.061795 1.915064 18 6 0 -1.612589 -0.112095 -0.473128 19 1 0 -2.339372 -0.924998 -0.510980 20 1 0 -2.166479 0.825649 -0.532855 21 1 0 -0.948040 -0.192332 -1.334923 22 1 0 0.863560 -0.300117 -0.136950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379039 0.000000 3 C 2.496223 1.419073 0.000000 4 C 3.630667 2.433261 1.405079 0.000000 5 C 4.817272 3.697048 2.401077 1.394380 0.000000 6 C 5.146425 4.203557 2.784524 2.429797 1.389696 7 C 4.420365 3.710906 2.410842 2.804887 2.401560 8 C 3.072869 2.441918 1.394372 2.431342 2.771629 9 H 2.854824 2.656422 2.140862 3.403537 3.851513 10 H 5.113377 4.580446 3.389599 3.888140 3.387152 11 H 6.210229 5.286787 3.867769 3.406391 2.147341 12 H 5.724860 4.568445 3.383029 2.139320 1.084479 13 C 4.044223 2.878372 2.540497 1.507878 2.520462 14 H 5.100943 3.950702 3.435445 2.149178 2.607009 15 H 4.169962 2.935863 2.911702 2.174516 3.230008 16 H 3.700911 2.825458 2.844199 2.164935 3.272620 17 O 1.215219 2.287281 2.897272 4.122960 5.086313 18 C 1.518337 2.441792 3.806894 4.760211 6.067956 19 H 2.133259 3.141531 4.460154 5.562600 6.820286 20 H 2.131699 3.172369 4.433185 5.274568 6.563231 21 H 2.201305 2.554062 3.962531 4.700926 6.074750 22 H 2.031624 1.007247 2.070075 2.617405 3.980780 6 7 8 9 10 6 C 0.000000 7 C 1.389776 0.000000 8 C 2.407252 1.388265 0.000000 9 H 3.389843 2.149836 1.079982 0.000000 10 H 2.150865 1.083286 2.140948 2.472778 0.000000 11 H 1.083265 2.151773 3.391338 4.289636 2.485787 12 H 2.144418 3.383646 3.856103 4.935972 4.283119 13 C 3.808168 4.312631 3.820407 4.679697 5.395864 14 H 3.994610 4.798821 4.579393 5.530745 5.862047 15 H 4.449415 4.844993 4.222851 4.981243 5.910325 16 H 4.469279 4.822007 4.164518 4.897437 5.883327 17 O 5.139404 4.223659 2.976377 2.511196 4.722730 18 C 6.555671 5.897159 4.536170 4.275826 6.602531 19 H 7.163410 6.346172 4.960119 4.484119 6.928763 20 H 7.089046 6.481217 5.173077 4.940139 7.183643 21 H 6.738524 6.241435 4.913740 4.817359 7.043816 22 H 4.729464 4.447510 3.280604 3.587004 5.381274 11 12 13 14 15 11 H 0.000000 12 H 2.468188 0.000000 13 C 4.667290 2.704633 0.000000 14 H 4.659498 2.331711 1.089986 0.000000 15 H 5.324360 3.425421 1.096369 1.756761 0.000000 16 H 5.361684 3.506736 1.093852 1.764323 1.764745 17 O 6.135075 6.058234 4.807872 5.797900 5.118144 18 C 7.632465 6.882036 4.772722 5.828543 4.666615 19 H 8.230931 7.699364 5.709878 6.786226 5.529399 20 H 8.145720 7.323928 5.176756 6.166563 5.206860 21 H 7.819688 6.788777 4.436959 5.465517 4.119783 22 H 5.794802 4.693482 2.549617 3.630146 2.294864 16 17 18 19 20 16 H 0.000000 17 O 4.464035 0.000000 18 C 4.268549 2.391264 0.000000 19 H 5.297778 2.707660 1.091082 0.000000 20 H 4.471439 2.687180 1.090746 1.759300 0.000000 21 H 3.977326 3.299501 1.091216 1.775243 1.778817 22 H 2.498967 3.140870 2.505929 3.284684 3.256567 21 22 21 H 0.000000 22 H 2.174546 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0616756 0.7711321 0.5857019 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4524443138 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.05D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000504 0.000937 -0.000093 Rot= 1.000000 -0.000055 -0.000004 0.000006 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.727666616 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199367 -0.001941431 0.000326999 2 7 0.000765905 0.002357935 -0.000777725 3 6 -0.001317058 0.001065191 0.001073845 4 6 0.000770884 -0.001466394 -0.000605615 5 6 0.000010258 -0.000000252 -0.000007957 6 6 -0.000022733 -0.000007207 0.000005293 7 6 0.000017773 0.000003296 0.000002048 8 6 0.000003618 -0.000009431 0.000022669 9 1 -0.000014994 0.000005638 -0.000017106 10 1 -0.000003650 0.000000599 -0.000001074 11 1 0.000004045 0.000000655 -0.000002429 12 1 -0.000002483 0.000001504 0.000002802 13 6 0.000013588 -0.000020413 -0.000001891 14 1 -0.000004596 0.000009081 0.000004460 15 1 -0.000008794 0.000005341 0.000005811 16 1 -0.000000250 0.000004649 -0.000006910 17 8 0.000016690 -0.000001225 -0.000003020 18 6 0.000010981 -0.000010592 -0.000041592 19 1 -0.000010256 0.000005879 0.000010047 20 1 -0.000009833 0.000000790 0.000000002 21 1 -0.000001965 0.000008205 0.000009236 22 1 -0.000017765 -0.000011817 0.000002106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357935 RMS 0.000519431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001868562 RMS 0.000275245 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 26 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.80D-07 DEPred=-8.52D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.59D-02 DXMaxT set to 6.97D-01 ITU= 0 1 0 Eigenvalues --- 0.00014 0.00217 0.00546 0.01390 0.01667 Eigenvalues --- 0.01901 0.02021 0.02150 0.02200 0.02265 Eigenvalues --- 0.02311 0.02359 0.02560 0.04328 0.05985 Eigenvalues --- 0.06074 0.06363 0.06711 0.12492 0.13011 Eigenvalues --- 0.14608 0.15102 0.15424 0.15604 0.15703 Eigenvalues --- 0.15829 0.15862 0.16252 0.16495 0.19458 Eigenvalues --- 0.20902 0.21487 0.22347 0.23089 0.23585 Eigenvalues --- 0.24366 0.27212 0.30900 0.32766 0.33259 Eigenvalues --- 0.33708 0.34233 0.34548 0.34689 0.34870 Eigenvalues --- 0.35444 0.35593 0.35622 0.35758 0.36441 Eigenvalues --- 0.39300 0.41836 0.43292 0.46817 0.46985 Eigenvalues --- 0.47306 0.48153 0.49492 0.896341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.00938672D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05033 -0.05033 Iteration 1 RMS(Cart)= 0.00055843 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60601 -0.00006 -0.00002 -0.00016 -0.00017 2.60583 R2 2.29643 -0.00001 0.00000 0.00001 0.00002 2.29645 R3 2.86924 0.00002 0.00001 0.00007 0.00007 2.86932 R4 2.68166 -0.00001 0.00001 0.00001 0.00001 2.68167 R5 1.90342 -0.00001 -0.00000 -0.00002 -0.00002 1.90340 R6 2.65521 -0.00001 -0.00001 -0.00001 -0.00001 2.65520 R7 2.63498 0.00000 -0.00000 -0.00000 -0.00000 2.63498 R8 2.63500 -0.00000 0.00001 -0.00001 0.00000 2.63500 R9 2.84948 -0.00000 -0.00001 -0.00002 -0.00003 2.84945 R10 2.62614 0.00001 -0.00000 0.00002 0.00002 2.62616 R11 2.04937 -0.00000 -0.00000 -0.00000 -0.00001 2.04936 R12 2.62630 -0.00001 0.00001 -0.00002 -0.00001 2.62628 R13 2.04707 0.00000 0.00000 0.00000 0.00001 2.04708 R14 2.62344 0.00000 -0.00001 0.00001 -0.00000 2.62344 R15 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R16 2.04087 0.00001 0.00001 0.00001 0.00002 2.04089 R17 2.05978 0.00000 -0.00000 0.00000 0.00000 2.05978 R18 2.07184 -0.00001 0.00000 -0.00002 -0.00002 2.07182 R19 2.06708 0.00001 0.00000 0.00001 0.00001 2.06709 R20 2.06185 0.00000 -0.00000 0.00002 0.00001 2.06186 R21 2.06121 0.00001 0.00001 0.00001 0.00002 2.06123 R22 2.06210 -0.00001 -0.00000 -0.00003 -0.00003 2.06207 A1 2.15664 -0.00002 -0.00002 -0.00004 -0.00006 2.15658 A2 2.00330 0.00002 0.00001 0.00007 0.00008 2.00338 A3 2.12309 0.00001 0.00000 -0.00003 -0.00002 2.12306 A4 2.20388 0.00003 -0.00004 -0.00011 -0.00016 2.20373 A5 2.02193 0.00023 0.00006 0.00012 0.00019 2.02212 A6 2.02603 -0.00002 0.00003 0.00028 0.00031 2.02634 A7 2.07677 -0.00000 0.00002 -0.00004 -0.00002 2.07675 A8 2.10206 -0.00001 -0.00003 -0.00001 -0.00004 2.10202 A9 2.10435 0.00001 0.00001 0.00005 0.00006 2.10441 A10 2.06152 -0.00001 -0.00001 -0.00002 -0.00004 2.06149 A11 2.11841 0.00000 0.00000 -0.00000 -0.00000 2.11840 A12 2.10326 0.00001 0.00001 0.00003 0.00004 2.10329 A13 2.12161 -0.00000 0.00000 -0.00002 -0.00002 2.12158 A14 2.07319 0.00000 -0.00001 0.00002 0.00001 2.07320 A15 2.08831 0.00000 0.00001 0.00000 0.00001 2.08832 A16 2.08646 0.00001 0.00001 0.00004 0.00005 2.08651 A17 2.09476 -0.00001 0.00000 -0.00005 -0.00005 2.09470 A18 2.10196 0.00000 -0.00001 0.00001 0.00000 2.10197 A19 2.09641 -0.00001 -0.00001 -0.00002 -0.00003 2.09637 A20 2.10043 0.00001 -0.00000 0.00003 0.00002 2.10045 A21 2.08634 -0.00000 0.00001 -0.00000 0.00001 2.08635 A22 2.09584 -0.00000 0.00000 -0.00002 -0.00002 2.09582 A23 2.08170 -0.00002 -0.00002 -0.00012 -0.00014 2.08155 A24 2.10554 0.00002 0.00002 0.00014 0.00016 2.10570 A25 1.93055 -0.00000 0.00001 0.00002 0.00003 1.93058 A26 1.95941 -0.00000 0.00000 -0.00001 -0.00000 1.95940 A27 1.94856 0.00001 0.00001 0.00003 0.00004 1.94860 A28 1.86633 0.00001 0.00001 0.00008 0.00010 1.86643 A29 1.88116 -0.00001 -0.00001 -0.00005 -0.00006 1.88109 A30 1.87384 -0.00001 -0.00003 -0.00007 -0.00010 1.87374 A31 1.89485 -0.00001 -0.00001 -0.00005 -0.00006 1.89479 A32 1.89307 0.00000 0.00000 -0.00001 -0.00001 1.89306 A33 1.99029 -0.00000 0.00000 0.00003 0.00004 1.99032 A34 1.87588 -0.00001 -0.00001 -0.00013 -0.00014 1.87574 A35 1.90020 0.00001 0.00003 0.00013 0.00015 1.90036 A36 1.90628 0.00000 -0.00001 0.00002 0.00001 1.90628 D1 -0.13736 0.00051 0.00008 0.00087 0.00095 -0.13641 D2 -3.00060 -0.00051 -0.00016 -0.00043 -0.00059 -3.00119 D3 3.02302 0.00051 0.00008 0.00080 0.00088 3.02390 D4 0.15978 -0.00051 -0.00016 -0.00051 -0.00066 0.15912 D5 2.07878 0.00001 0.00028 -0.00062 -0.00035 2.07843 D6 -2.17107 -0.00000 0.00026 -0.00081 -0.00055 -2.17162 D7 -0.04290 -0.00000 0.00025 -0.00077 -0.00053 -0.04343 D8 -1.04442 0.00001 0.00028 -0.00070 -0.00042 -1.04484 D9 0.98892 -0.00000 0.00026 -0.00088 -0.00062 0.98830 D10 3.11709 -0.00000 0.00025 -0.00085 -0.00060 3.11649 D11 -2.35619 -0.00187 0.00000 0.00000 -0.00000 -2.35619 D12 0.78522 -0.00125 -0.00001 -0.00012 -0.00014 0.78509 D13 0.50648 -0.00082 0.00024 0.00128 0.00153 0.50800 D14 -2.63529 -0.00019 0.00023 0.00116 0.00139 -2.63390 D15 -3.12325 0.00034 0.00001 -0.00003 -0.00002 -3.12327 D16 0.01704 0.00036 0.00000 -0.00011 -0.00011 0.01693 D17 0.01852 -0.00029 0.00002 0.00010 0.00012 0.01864 D18 -3.12437 -0.00026 0.00002 0.00001 0.00002 -3.12435 D19 3.13608 -0.00034 -0.00000 0.00005 0.00005 3.13613 D20 -0.02109 -0.00038 0.00002 -0.00009 -0.00006 -0.02116 D21 -0.00569 0.00029 -0.00002 -0.00007 -0.00009 -0.00578 D22 3.12032 0.00025 0.00001 -0.00021 -0.00020 3.12012 D23 -0.01902 0.00011 -0.00000 -0.00009 -0.00010 -0.01912 D24 3.13645 0.00007 -0.00001 0.00004 0.00003 3.13648 D25 3.12386 0.00009 0.00000 -0.00001 -0.00001 3.12386 D26 -0.00385 0.00005 -0.00001 0.00013 0.00012 -0.00373 D27 3.07007 -0.00002 -0.00008 -0.00068 -0.00077 3.06931 D28 -1.12995 -0.00001 -0.00005 -0.00057 -0.00063 -1.13058 D29 0.97534 -0.00001 -0.00009 -0.00065 -0.00073 0.97461 D30 -0.07285 0.00001 -0.00009 -0.00077 -0.00086 -0.07371 D31 2.01031 0.00001 -0.00006 -0.00066 -0.00072 2.00959 D32 -2.16759 0.00001 -0.00009 -0.00074 -0.00083 -2.16841 D33 0.00649 0.00006 -0.00002 0.00007 0.00005 0.00654 D34 -3.13179 -0.00002 -0.00002 0.00004 0.00002 -3.13177 D35 3.13409 0.00010 -0.00001 -0.00007 -0.00008 3.13401 D36 -0.00419 0.00002 -0.00001 -0.00010 -0.00010 -0.00430 D37 0.00697 -0.00006 0.00002 -0.00004 -0.00002 0.00695 D38 -3.13736 -0.00010 0.00002 0.00007 0.00009 -3.13727 D39 -3.13795 0.00002 0.00002 -0.00001 0.00001 -3.13794 D40 0.00091 -0.00002 0.00002 0.00010 0.00012 0.00102 D41 -0.00731 -0.00012 -0.00001 0.00004 0.00004 -0.00727 D42 -3.13310 -0.00008 -0.00003 0.00019 0.00015 -3.13295 D43 3.13700 -0.00008 -0.00000 -0.00006 -0.00007 3.13693 D44 0.01121 -0.00004 -0.00003 0.00008 0.00005 0.01126 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002416 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-5.404539D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897964 -0.163714 0.865649 2 7 0 0.465061 -0.356922 0.786093 3 6 0 1.383933 -0.310326 1.866504 4 6 0 2.590366 0.391479 1.704598 5 6 0 3.489727 0.406777 2.770063 6 6 0 3.204421 -0.230040 3.971873 7 6 0 1.999487 -0.906565 4.119876 8 6 0 1.092360 -0.951436 3.069930 9 1 0 0.150069 -1.467921 3.178186 10 1 0 1.762087 -1.404064 5.052421 11 1 0 3.917484 -0.194594 4.786584 12 1 0 4.426389 0.941147 2.655176 13 6 0 2.914377 1.109651 0.418946 14 1 0 3.854807 1.653214 0.509513 15 1 0 3.024317 0.419696 -0.425967 16 1 0 2.136188 1.830674 0.152348 17 8 0 -1.501766 -0.060516 1.915197 18 6 0 -1.612796 -0.112416 -0.472951 19 1 0 -2.339358 -0.925558 -0.510127 20 1 0 -2.167129 0.825066 -0.532855 21 1 0 -0.948521 -0.192702 -1.334932 22 1 0 0.863548 -0.300929 -0.137269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378947 0.000000 3 C 2.496048 1.419079 0.000000 4 C 3.630498 2.433244 1.405071 0.000000 5 C 4.817061 3.697022 2.401046 1.394381 0.000000 6 C 5.146124 4.203497 2.784457 2.429791 1.389705 7 C 4.420073 3.710887 2.410828 2.804928 2.401598 8 C 3.072581 2.441898 1.394371 2.431373 2.771647 9 H 2.854322 2.656247 2.140783 3.403509 3.851541 10 H 5.113062 4.580430 3.389592 3.888180 3.387188 11 H 6.209929 5.286729 3.867705 3.406371 2.147319 12 H 5.724671 4.568433 3.383006 2.139326 1.084476 13 C 4.044124 2.878329 2.540476 1.507864 2.520478 14 H 5.100675 3.950636 3.435423 2.149189 2.607100 15 H 4.170483 2.936327 2.911910 2.174493 3.229765 16 H 3.700332 2.824867 2.843958 2.164957 3.272916 17 O 1.215228 2.287169 2.896900 4.122401 5.085681 18 C 1.518376 2.441816 3.806915 4.760483 6.068149 19 H 2.133257 3.141385 4.459796 5.562533 6.820043 20 H 2.131732 3.172562 4.433518 5.275221 6.563859 21 H 2.201352 2.554198 3.962747 4.701460 6.075228 22 H 2.031648 1.007235 2.070264 2.617977 3.981235 6 7 8 9 10 6 C 0.000000 7 C 1.389768 0.000000 8 C 2.407221 1.388265 0.000000 9 H 3.389890 2.149942 1.079995 0.000000 10 H 2.150871 1.083285 2.140952 2.472941 0.000000 11 H 1.083268 2.151770 3.391318 4.289723 2.485805 12 H 2.144429 3.383672 3.856118 4.935997 4.283142 13 C 3.808174 4.312659 3.820411 4.679602 5.395890 14 H 3.994694 4.798895 4.579416 5.530676 5.862119 15 H 4.449223 4.844991 4.223004 4.981397 5.910336 16 H 4.469500 4.822078 4.164372 4.897049 5.883383 17 O 5.138760 4.223172 2.976010 2.510874 4.722291 18 C 6.555599 5.896891 4.535839 4.275031 6.602116 19 H 7.162790 6.345303 4.959251 4.482751 6.927681 20 H 7.089385 6.481292 5.173035 4.939537 7.183528 21 H 6.738731 6.241416 4.913622 4.816774 7.043655 22 H 4.729667 4.447520 3.280494 3.586525 5.381186 11 12 13 14 15 11 H 0.000000 12 H 2.468156 0.000000 13 C 4.667284 2.704681 0.000000 14 H 4.659576 2.331869 1.089988 0.000000 15 H 5.324076 3.425078 1.096359 1.756816 0.000000 16 H 5.361983 3.507197 1.093859 1.764288 1.764676 17 O 6.134420 6.057551 4.807325 5.797041 5.118308 18 C 7.632395 6.882364 4.773282 5.829011 4.667780 19 H 8.230281 7.699290 5.710252 6.786561 5.530443 20 H 8.146083 7.324719 5.177704 6.167340 5.208346 21 H 7.819908 6.789420 4.437813 5.466383 4.121248 22 H 5.795011 4.694075 2.550492 3.631065 2.295990 16 17 18 19 20 16 H 0.000000 17 O 4.463064 0.000000 18 C 4.268662 2.391291 0.000000 19 H 5.297754 2.707777 1.091089 0.000000 20 H 4.472056 2.686992 1.090755 1.759223 0.000000 21 H 3.977622 3.299528 1.091200 1.775333 1.778815 22 H 2.499444 3.140879 2.506092 3.284477 3.257201 21 22 21 H 0.000000 22 H 2.174788 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0616989 0.7711643 0.5857523 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4606515911 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.05D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000138 0.000491 -0.000023 Rot= 1.000000 0.000003 -0.000003 0.000050 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.727666673 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244107 -0.001924204 0.000305983 2 7 0.000773093 0.002323290 -0.000763363 3 6 -0.001299075 0.001081208 0.001059801 4 6 0.000772767 -0.001477762 -0.000601596 5 6 0.000000368 0.000003193 -0.000000488 6 6 -0.000003102 -0.000004272 0.000001584 7 6 0.000002853 0.000003064 0.000000011 8 6 -0.000001583 -0.000003998 0.000006342 9 1 0.000000249 0.000001169 -0.000001916 10 1 -0.000000996 -0.000001347 -0.000000629 11 1 0.000000845 0.000000451 -0.000000804 12 1 0.000000364 -0.000000162 0.000002958 13 6 0.000002842 -0.000000970 -0.000008203 14 1 0.000000141 0.000000522 0.000002708 15 1 -0.000000650 -0.000000234 0.000003806 16 1 -0.000000689 -0.000000178 0.000003110 17 8 -0.000000303 -0.000000767 -0.000002969 18 6 -0.000003809 0.000004460 -0.000008738 19 1 0.000001648 -0.000000763 0.000000436 20 1 0.000001355 -0.000000217 0.000001202 21 1 0.000001401 -0.000000689 0.000001212 22 1 -0.000003611 -0.000001793 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002323290 RMS 0.000515765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001864834 RMS 0.000274475 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 26 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.61D-08 DEPred=-5.40D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.51D-03 DXMaxT set to 6.97D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00014 0.00217 0.00534 0.01400 0.01665 Eigenvalues --- 0.01890 0.02030 0.02126 0.02198 0.02268 Eigenvalues --- 0.02309 0.02359 0.02563 0.04336 0.05994 Eigenvalues --- 0.06083 0.06354 0.06732 0.12542 0.12968 Eigenvalues --- 0.14571 0.14822 0.15404 0.15614 0.15716 Eigenvalues --- 0.15828 0.15869 0.16258 0.16494 0.19282 Eigenvalues --- 0.20804 0.21511 0.22301 0.23035 0.23577 Eigenvalues --- 0.24325 0.27246 0.30735 0.32721 0.33245 Eigenvalues --- 0.33801 0.34240 0.34508 0.34688 0.34884 Eigenvalues --- 0.35457 0.35606 0.35625 0.35918 0.36535 Eigenvalues --- 0.39465 0.41572 0.43103 0.46773 0.47023 Eigenvalues --- 0.47249 0.47962 0.49640 0.894761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.03381992D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94642 0.08780 -0.03422 Iteration 1 RMS(Cart)= 0.00008021 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60583 -0.00001 -0.00000 -0.00002 -0.00002 2.60581 R2 2.29645 -0.00000 -0.00000 0.00000 -0.00000 2.29645 R3 2.86932 0.00000 0.00000 0.00002 0.00002 2.86933 R4 2.68167 0.00000 0.00000 -0.00000 -0.00000 2.68167 R5 1.90340 -0.00000 0.00000 -0.00000 -0.00000 1.90339 R6 2.65520 -0.00000 -0.00001 0.00000 -0.00000 2.65520 R7 2.63498 0.00001 -0.00000 0.00001 0.00001 2.63499 R8 2.63500 0.00000 0.00000 -0.00000 0.00000 2.63500 R9 2.84945 -0.00000 -0.00000 0.00000 -0.00000 2.84945 R10 2.62616 0.00000 -0.00000 0.00001 0.00000 2.62616 R11 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 R12 2.62628 -0.00000 0.00000 -0.00001 -0.00000 2.62628 R13 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 R14 2.62344 0.00000 -0.00000 0.00000 0.00000 2.62344 R15 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R16 2.04089 -0.00000 0.00001 -0.00001 -0.00000 2.04089 R17 2.05978 0.00000 -0.00000 0.00000 0.00000 2.05978 R18 2.07182 -0.00000 0.00000 -0.00001 -0.00001 2.07181 R19 2.06709 -0.00000 0.00000 -0.00000 0.00000 2.06709 R20 2.06186 -0.00000 -0.00000 0.00000 -0.00000 2.06186 R21 2.06123 -0.00000 0.00000 -0.00000 -0.00000 2.06123 R22 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 A1 2.15658 0.00000 -0.00001 0.00002 0.00001 2.15659 A2 2.00338 -0.00000 0.00001 -0.00001 -0.00000 2.00338 A3 2.12306 -0.00000 0.00000 -0.00001 -0.00000 2.12306 A4 2.20373 0.00008 -0.00002 0.00002 -0.00000 2.20373 A5 2.02212 0.00021 0.00003 -0.00004 -0.00001 2.02211 A6 2.02634 -0.00006 0.00001 0.00002 0.00003 2.02637 A7 2.07675 -0.00001 0.00001 -0.00003 -0.00002 2.07673 A8 2.10202 0.00001 -0.00002 0.00003 0.00001 2.10204 A9 2.10441 0.00000 0.00000 0.00000 0.00000 2.10442 A10 2.06149 0.00000 -0.00001 0.00000 -0.00000 2.06149 A11 2.11840 -0.00000 0.00000 -0.00000 0.00000 2.11840 A12 2.10329 -0.00000 0.00000 -0.00000 0.00000 2.10329 A13 2.12158 0.00000 0.00000 -0.00000 -0.00000 2.12158 A14 2.07320 0.00000 -0.00001 0.00002 0.00001 2.07321 A15 2.08832 -0.00000 0.00000 -0.00002 -0.00001 2.08831 A16 2.08651 0.00000 0.00000 0.00000 0.00000 2.08652 A17 2.09470 -0.00000 0.00000 -0.00002 -0.00001 2.09469 A18 2.10197 0.00000 -0.00001 0.00002 0.00001 2.10197 A19 2.09637 -0.00000 -0.00001 0.00001 0.00000 2.09638 A20 2.10045 0.00000 -0.00000 0.00001 0.00001 2.10046 A21 2.08635 -0.00000 0.00001 -0.00001 -0.00001 2.08635 A22 2.09582 -0.00000 0.00000 -0.00001 -0.00000 2.09582 A23 2.08155 -0.00000 -0.00001 -0.00001 -0.00001 2.08154 A24 2.10570 0.00000 0.00000 0.00001 0.00002 2.10572 A25 1.93058 -0.00000 0.00001 -0.00001 -0.00001 1.93057 A26 1.95940 -0.00000 0.00000 -0.00002 -0.00001 1.95939 A27 1.94860 -0.00000 0.00001 -0.00002 -0.00001 1.94859 A28 1.86643 0.00000 0.00000 0.00002 0.00002 1.86645 A29 1.88109 0.00000 -0.00000 0.00000 -0.00000 1.88109 A30 1.87374 0.00000 -0.00002 0.00003 0.00001 1.87375 A31 1.89479 -0.00000 -0.00000 -0.00001 -0.00001 1.89478 A32 1.89306 -0.00000 0.00000 -0.00001 -0.00001 1.89305 A33 1.99032 -0.00000 -0.00000 -0.00001 -0.00001 1.99031 A34 1.87574 0.00000 -0.00000 0.00001 0.00001 1.87575 A35 1.90036 0.00000 0.00001 0.00000 0.00001 1.90037 A36 1.90628 0.00000 -0.00001 0.00002 0.00001 1.90629 D1 -0.13641 0.00050 0.00000 -0.00004 -0.00004 -0.13645 D2 -3.00119 -0.00050 -0.00008 -0.00004 -0.00012 -3.00132 D3 3.02390 0.00050 0.00001 -0.00008 -0.00007 3.02383 D4 0.15912 -0.00050 -0.00007 -0.00008 -0.00015 0.15897 D5 2.07843 -0.00000 0.00021 0.00001 0.00022 2.07865 D6 -2.17162 0.00000 0.00020 0.00002 0.00022 -2.17140 D7 -0.04343 0.00000 0.00020 0.00002 0.00022 -0.04321 D8 -1.04484 -0.00000 0.00021 -0.00002 0.00019 -1.04465 D9 0.98830 -0.00000 0.00021 -0.00002 0.00019 0.98849 D10 3.11649 0.00000 0.00020 -0.00002 0.00019 3.11668 D11 -2.35619 -0.00186 0.00000 0.00000 -0.00000 -2.35619 D12 0.78509 -0.00124 -0.00000 -0.00003 -0.00003 0.78506 D13 0.50800 -0.00082 0.00008 -0.00001 0.00008 0.50808 D14 -2.63390 -0.00020 0.00008 -0.00003 0.00005 -2.63385 D15 -3.12327 0.00034 0.00001 -0.00004 -0.00003 -3.12330 D16 0.01693 0.00036 0.00001 -0.00006 -0.00005 0.01688 D17 0.01864 -0.00029 0.00001 -0.00001 -0.00001 0.01863 D18 -3.12435 -0.00027 0.00001 -0.00003 -0.00002 -3.12437 D19 3.13613 -0.00034 -0.00000 0.00002 0.00001 3.13614 D20 -0.02116 -0.00038 0.00002 -0.00000 0.00002 -0.02114 D21 -0.00578 0.00030 -0.00001 -0.00001 -0.00002 -0.00579 D22 3.12012 0.00026 0.00002 -0.00003 -0.00001 3.12011 D23 -0.01912 0.00011 0.00000 0.00003 0.00003 -0.01908 D24 3.13648 0.00007 -0.00001 0.00002 0.00001 3.13648 D25 3.12386 0.00009 0.00000 0.00005 0.00005 3.12391 D26 -0.00373 0.00005 -0.00001 0.00004 0.00003 -0.00371 D27 3.06931 -0.00001 -0.00001 -0.00001 -0.00002 3.06929 D28 -1.13058 -0.00001 -0.00000 -0.00000 -0.00001 -1.13058 D29 0.97461 -0.00001 -0.00002 0.00001 -0.00001 0.97460 D30 -0.07371 0.00001 -0.00001 -0.00003 -0.00004 -0.07375 D31 2.00959 0.00001 -0.00000 -0.00002 -0.00002 2.00956 D32 -2.16841 0.00001 -0.00002 -0.00001 -0.00003 -2.16844 D33 0.00654 0.00006 -0.00002 -0.00002 -0.00004 0.00650 D34 -3.13177 -0.00002 -0.00001 -0.00002 -0.00003 -3.13180 D35 3.13401 0.00010 -0.00000 -0.00001 -0.00001 3.13400 D36 -0.00430 0.00002 0.00000 -0.00001 -0.00001 -0.00430 D37 0.00695 -0.00006 0.00002 -0.00000 0.00001 0.00697 D38 -3.13727 -0.00010 0.00001 -0.00001 0.00000 -3.13727 D39 -3.13794 0.00002 0.00001 -0.00001 0.00001 -3.13793 D40 0.00102 -0.00002 0.00001 -0.00001 -0.00001 0.00102 D41 -0.00727 -0.00012 -0.00001 0.00002 0.00001 -0.00726 D42 -3.13295 -0.00008 -0.00003 0.00004 0.00001 -3.13294 D43 3.13693 -0.00008 0.00000 0.00002 0.00003 3.13696 D44 0.01126 -0.00004 -0.00002 0.00004 0.00002 0.01128 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000371 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-5.048709D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3789 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2152 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5184 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4191 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0072 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4051 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3944 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3944 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5079 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3897 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3898 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0833 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3883 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R16 R(8,9) 1.08 -DE/DX = 0.0 ! ! R17 R(13,14) 1.09 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0939 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0911 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0908 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.5629 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.7855 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.6427 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.2643 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 115.8589 -DE/DX = 0.0002 ! ! A6 A(3,2,22) 116.1008 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 118.9891 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.4371 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.5738 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1146 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.3755 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.5098 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5578 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.7857 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6517 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.5483 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.0177 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.4337 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.1134 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.3471 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.5393 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.0818 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2642 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.6478 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.6139 -DE/DX = 0.0 ! ! A26 A(4,13,15) 112.2655 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.6466 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.9386 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7787 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.3574 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5637 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.4643 -DE/DX = 0.0 ! ! A33 A(1,18,21) 114.0371 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4722 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.8824 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.2221 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -7.816 -DE/DX = 0.0005 ! ! D2 D(17,1,2,22) -171.9558 -DE/DX = -0.0005 ! ! D3 D(18,1,2,3) 173.2568 -DE/DX = 0.0005 ! ! D4 D(18,1,2,22) 9.117 -DE/DX = -0.0005 ! ! D5 D(2,1,18,19) 119.0851 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -124.4246 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -2.4882 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -59.865 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 56.6253 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 178.5618 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -134.9999 -DE/DX = -0.0019 ! ! D12 D(1,2,3,8) 44.9822 -DE/DX = -0.0012 ! ! D13 D(22,2,3,4) 29.1063 -DE/DX = -0.0008 ! ! D14 D(22,2,3,8) -150.9115 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) -178.9499 -DE/DX = 0.0003 ! ! D16 D(2,3,4,13) 0.9701 -DE/DX = 0.0004 ! ! D17 D(8,3,4,5) 1.0679 -DE/DX = -0.0003 ! ! D18 D(8,3,4,13) -179.012 -DE/DX = -0.0003 ! ! D19 D(2,3,8,7) 179.6871 -DE/DX = -0.0003 ! ! D20 D(2,3,8,9) -1.2122 -DE/DX = -0.0004 ! ! D21 D(4,3,8,7) -0.331 -DE/DX = 0.0003 ! ! D22 D(4,3,8,9) 178.7697 -DE/DX = 0.0003 ! ! D23 D(3,4,5,6) -1.0953 -DE/DX = 0.0001 ! ! D24 D(3,4,5,12) 179.7068 -DE/DX = 0.0001 ! ! D25 D(13,4,5,6) 178.9839 -DE/DX = 0.0001 ! ! D26 D(13,4,5,12) -0.214 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) 175.8584 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -64.7772 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 55.841 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -4.2234 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 115.1409 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -124.2409 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.3747 -DE/DX = 0.0001 ! ! D34 D(4,5,6,11) -179.4372 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 179.5657 -DE/DX = 0.0001 ! ! D36 D(12,5,6,11) -0.2462 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.3983 -DE/DX = -0.0001 ! ! D38 D(5,6,7,10) -179.7524 -DE/DX = -0.0001 ! ! D39 D(11,6,7,8) -179.7906 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.0587 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.4165 -DE/DX = -0.0001 ! ! D42 D(6,7,8,9) -179.5046 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) 179.733 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) 0.6449 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02859491 RMS(Int)= 0.01150811 Iteration 2 RMS(Cart)= 0.00063039 RMS(Int)= 0.01150165 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.01150165 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01150165 Iteration 1 RMS(Cart)= 0.01580001 RMS(Int)= 0.00628243 Iteration 2 RMS(Cart)= 0.00869604 RMS(Int)= 0.00701345 Iteration 3 RMS(Cart)= 0.00476468 RMS(Int)= 0.00792295 Iteration 4 RMS(Cart)= 0.00260402 RMS(Int)= 0.00852361 Iteration 5 RMS(Cart)= 0.00142117 RMS(Int)= 0.00887539 Iteration 6 RMS(Cart)= 0.00077501 RMS(Int)= 0.00907341 Iteration 7 RMS(Cart)= 0.00042246 RMS(Int)= 0.00918306 Iteration 8 RMS(Cart)= 0.00023023 RMS(Int)= 0.00924330 Iteration 9 RMS(Cart)= 0.00012546 RMS(Int)= 0.00927626 Iteration 10 RMS(Cart)= 0.00006836 RMS(Int)= 0.00929427 Iteration 11 RMS(Cart)= 0.00003725 RMS(Int)= 0.00930409 Iteration 12 RMS(Cart)= 0.00002029 RMS(Int)= 0.00930944 Iteration 13 RMS(Cart)= 0.00001106 RMS(Int)= 0.00931236 Iteration 14 RMS(Cart)= 0.00000602 RMS(Int)= 0.00931395 Iteration 15 RMS(Cart)= 0.00000328 RMS(Int)= 0.00931482 Iteration 16 RMS(Cart)= 0.00000179 RMS(Int)= 0.00931529 Iteration 17 RMS(Cart)= 0.00000097 RMS(Int)= 0.00931555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871668 -0.135051 0.861856 2 7 0 0.471226 -0.440810 0.785972 3 6 0 1.398303 -0.381723 1.858747 4 6 0 2.572813 0.374095 1.703130 5 6 0 3.465549 0.430103 2.772893 6 6 0 3.198726 -0.210185 3.976986 7 6 0 2.016907 -0.926200 4.124904 8 6 0 1.117456 -1.011497 3.070827 9 1 0 0.190046 -1.553868 3.181313 10 1 0 1.790168 -1.420618 5.061738 11 1 0 3.905081 -0.141620 4.795480 12 1 0 4.380320 1.001781 2.660508 13 6 0 2.871542 1.104462 0.418198 14 1 0 3.786309 1.689677 0.513109 15 1 0 3.016873 0.418971 -0.425061 16 1 0 2.063323 1.789712 0.146283 17 8 0 -1.460064 0.053773 1.908557 18 6 0 -1.586899 -0.073260 -0.476103 19 1 0 -2.377393 -0.825797 -0.482514 20 1 0 -2.063832 0.903763 -0.568083 21 1 0 -0.935452 -0.237714 -1.336289 22 1 0 0.857753 -0.407996 -0.143598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379352 0.000000 3 C 2.491467 1.419087 0.000000 4 C 3.582097 2.433498 1.405329 0.000000 5 C 4.773145 3.697609 2.401714 1.394456 0.000000 6 C 5.126187 4.204166 2.785298 2.429727 1.389605 7 C 4.429138 3.711226 2.411346 2.804423 2.401261 8 C 3.099085 2.442101 1.394499 2.430745 2.771374 9 H 2.918931 2.656241 2.140792 3.402888 3.851217 10 H 5.135861 4.580590 3.389987 3.887644 3.386869 11 H 6.187954 5.287441 3.868590 3.406396 2.147304 12 H 5.666650 4.569022 3.383686 2.139543 1.084552 13 C 3.967978 2.878305 2.540544 1.507888 2.520356 14 H 5.014779 3.950089 3.435697 2.149298 2.606922 15 H 4.133262 2.947226 2.911471 2.174489 3.229295 16 H 3.582029 2.814107 2.844277 2.165022 3.273202 17 O 1.215502 2.287944 2.891781 4.050790 5.015014 18 C 1.518389 2.442090 3.802381 4.717243 6.027983 19 H 2.133463 3.141958 4.464816 5.542681 6.805507 20 H 2.131927 3.172989 4.419090 5.190128 6.477694 21 H 2.201466 2.554209 3.959218 4.681912 6.058066 22 H 2.018994 1.007264 2.074192 2.638844 4.001116 6 7 8 9 10 6 C 0.000000 7 C 1.389696 0.000000 8 C 2.407262 1.388296 0.000000 9 H 3.389800 2.149827 1.080030 0.000000 10 H 2.150784 1.083291 2.140946 2.472681 0.000000 11 H 1.083315 2.151846 3.391455 4.289694 2.485877 12 H 2.144328 3.383384 3.855895 4.935684 4.282851 13 C 3.807929 4.312036 3.819756 4.678883 5.395170 14 H 3.994143 4.797777 4.578323 5.529287 5.860763 15 H 4.450498 4.848876 4.227914 4.988886 5.915561 16 H 4.467999 4.817442 4.158652 4.888773 5.877289 17 O 5.104155 4.238144 3.021470 2.631973 4.762394 18 C 6.538422 5.906283 4.557909 4.327403 6.624775 19 H 7.166535 6.367750 4.987452 4.532709 6.961401 20 H 7.042234 6.482694 5.199084 5.017757 7.207701 21 H 6.732242 6.246204 4.922991 4.838154 7.054291 22 H 4.743259 4.453345 3.280882 3.579649 5.384267 11 12 13 14 15 11 H 0.000000 12 H 2.468061 0.000000 13 C 4.667068 2.704608 0.000000 14 H 4.659019 2.331817 1.090084 0.000000 15 H 5.325150 3.423359 1.096406 1.756954 0.000000 16 H 5.360704 3.508651 1.093948 1.764440 1.764829 17 O 6.095678 5.964414 4.699779 5.669910 5.061828 18 C 7.612891 6.826547 4.697286 5.740893 4.630293 19 H 8.233759 7.673676 5.664671 6.731277 5.536321 20 H 8.092500 7.208363 5.036958 6.000899 5.105785 21 H 7.812720 6.765217 4.401462 5.424955 4.108825 22 H 5.809618 4.717940 2.580405 3.661685 2.329141 16 17 18 19 20 16 H 0.000000 17 O 4.305037 0.000000 18 C 4.145136 2.391406 0.000000 19 H 5.191939 2.707832 1.091436 0.000000 20 H 4.281195 2.687147 1.091100 1.759835 0.000000 21 H 3.911666 3.299880 1.091490 1.775941 1.779425 22 H 2.523361 3.129991 2.489765 3.279572 3.230566 21 22 21 H 0.000000 22 H 2.160345 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0606437 0.7739719 0.5939069 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.0012940138 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.09D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.011350 0.005698 -0.002056 Rot= 0.999993 0.001278 0.000044 0.003445 Ang= 0.42 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726803603 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001798542 -0.001508270 0.002629019 2 7 -0.000100491 0.001481639 -0.003217847 3 6 -0.002042147 0.005476906 0.003633091 4 6 0.001576037 -0.002797308 -0.000995504 5 6 0.000352880 -0.000052993 -0.000195623 6 6 -0.000338684 0.000088528 -0.000125692 7 6 -0.000137075 -0.000302547 0.000350182 8 6 0.000596334 -0.000504628 -0.001747426 9 1 -0.000337076 -0.000319954 -0.000091154 10 1 -0.000006963 0.000063831 0.000026954 11 1 -0.000025248 -0.000077253 -0.000027973 12 1 -0.000036759 -0.000005657 0.000036126 13 6 0.000153165 -0.000013012 -0.000123579 14 1 -0.000036046 -0.000001120 0.000044927 15 1 -0.000125400 0.000077689 0.000132335 16 1 0.000060907 -0.000115674 0.000087496 17 8 0.000656681 -0.000482256 -0.000618871 18 6 -0.000223281 -0.000138407 -0.000140771 19 1 0.000189892 0.000180271 -0.000061355 20 1 0.000087479 -0.000210740 0.000050493 21 1 -0.000162931 -0.000044068 0.000096949 22 1 0.001697269 -0.000794977 0.000258223 ------------------------------------------------------------------- Cartesian Forces: Max 0.005476906 RMS 0.001187519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003118828 RMS 0.000692637 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 27 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00014 0.00216 0.00541 0.01400 0.01666 Eigenvalues --- 0.01890 0.02030 0.02126 0.02198 0.02269 Eigenvalues --- 0.02309 0.02359 0.02563 0.04335 0.05994 Eigenvalues --- 0.06083 0.06354 0.06732 0.12534 0.12871 Eigenvalues --- 0.14574 0.14804 0.15404 0.15614 0.15715 Eigenvalues --- 0.15828 0.15865 0.16253 0.16494 0.19282 Eigenvalues --- 0.20805 0.21503 0.22301 0.23033 0.23569 Eigenvalues --- 0.24321 0.27239 0.30734 0.32722 0.33243 Eigenvalues --- 0.33799 0.34240 0.34506 0.34688 0.34884 Eigenvalues --- 0.35457 0.35606 0.35625 0.35912 0.36530 Eigenvalues --- 0.39461 0.41568 0.43097 0.46771 0.47023 Eigenvalues --- 0.47249 0.47962 0.49629 0.894761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.10059076D-04 EMin= 1.37917483D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02899295 RMS(Int)= 0.00052597 Iteration 2 RMS(Cart)= 0.00068698 RMS(Int)= 0.00007879 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00007879 Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000984 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00001112 Iteration 4 RMS(Cart)= 0.00000367 RMS(Int)= 0.00001197 Iteration 5 RMS(Cart)= 0.00000201 RMS(Int)= 0.00001246 Iteration 6 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001274 Iteration 7 RMS(Cart)= 0.00000060 RMS(Int)= 0.00001290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60660 0.00084 0.00000 0.00039 0.00039 2.60699 R2 2.29697 -0.00093 0.00000 -0.00133 -0.00133 2.29564 R3 2.86934 0.00009 0.00000 -0.00001 -0.00001 2.86933 R4 2.68169 0.00060 0.00000 0.00507 0.00507 2.68675 R5 1.90345 0.00039 0.00000 0.00079 0.00079 1.90424 R6 2.65569 -0.00011 0.00000 -0.00305 -0.00302 2.65266 R7 2.63522 -0.00110 0.00000 -0.00221 -0.00219 2.63303 R8 2.63514 0.00001 0.00000 0.00105 0.00106 2.63620 R9 2.84949 -0.00013 0.00000 -0.00061 -0.00061 2.84888 R10 2.62597 0.00022 0.00000 0.00010 0.00007 2.62605 R11 2.04951 -0.00004 0.00000 -0.00016 -0.00016 2.04935 R12 2.62614 0.00000 0.00000 0.00065 0.00063 2.62677 R13 2.04717 -0.00004 0.00000 0.00003 0.00003 2.04719 R14 2.62350 -0.00010 0.00000 -0.00049 -0.00049 2.62301 R15 2.04712 -0.00000 0.00000 -0.00011 -0.00011 2.04701 R16 2.04096 0.00044 0.00000 0.00138 0.00138 2.04234 R17 2.05996 -0.00003 0.00000 0.00001 0.00001 2.05997 R18 2.07191 -0.00017 0.00000 -0.00068 -0.00068 2.07123 R19 2.06726 -0.00014 0.00000 -0.00082 -0.00082 2.06644 R20 2.06252 -0.00026 0.00000 -0.00063 -0.00063 2.06189 R21 2.06188 -0.00023 0.00000 -0.00078 -0.00078 2.06110 R22 2.06262 -0.00017 0.00000 -0.00063 -0.00063 2.06199 A1 2.15687 -0.00054 0.00000 -0.00327 -0.00327 2.15360 A2 2.00329 0.00035 0.00000 0.00127 0.00127 2.00456 A3 2.12287 0.00019 0.00000 0.00194 0.00194 2.12481 A4 2.19593 -0.00169 0.00000 -0.00934 -0.00955 2.18638 A5 2.00110 0.00289 0.00000 0.02286 0.02268 2.02378 A6 2.03264 -0.00078 0.00000 -0.00119 -0.00146 2.03119 A7 2.07679 0.00200 0.00000 0.00792 0.00764 2.08442 A8 2.10215 -0.00243 0.00000 -0.00923 -0.00952 2.09263 A9 2.10302 0.00051 0.00000 0.00326 0.00306 2.10609 A10 2.06202 -0.00032 0.00000 -0.00186 -0.00183 2.06019 A11 2.11816 0.00021 0.00000 -0.00013 -0.00015 2.11800 A12 2.10300 0.00010 0.00000 0.00200 0.00198 2.10499 A13 2.12152 -0.00019 0.00000 -0.00071 -0.00072 2.12080 A14 2.07334 0.00012 0.00000 0.00096 0.00096 2.07430 A15 2.08820 0.00007 0.00000 -0.00022 -0.00022 2.08797 A16 2.08624 0.00022 0.00000 0.00222 0.00218 2.08842 A17 2.09476 -0.00007 0.00000 -0.00111 -0.00110 2.09366 A18 2.10214 -0.00015 0.00000 -0.00106 -0.00104 2.10109 A19 2.09649 -0.00035 0.00000 -0.00299 -0.00301 2.09348 A20 2.10041 0.00015 0.00000 0.00065 0.00066 2.10106 A21 2.08629 0.00020 0.00000 0.00234 0.00235 2.08864 A22 2.09637 0.00016 0.00000 0.00071 0.00075 2.09712 A23 2.08133 -0.00018 0.00000 -0.00131 -0.00132 2.08001 A24 2.10541 0.00002 0.00000 0.00058 0.00056 2.10597 A25 1.93060 -0.00001 0.00000 0.00046 0.00046 1.93106 A26 1.95932 -0.00003 0.00000 -0.00071 -0.00071 1.95861 A27 1.94857 -0.00011 0.00000 -0.00225 -0.00226 1.94631 A28 1.86647 0.00009 0.00000 0.00156 0.00156 1.86803 A29 1.88110 0.00005 0.00000 0.00201 0.00201 1.88310 A30 1.87381 0.00002 0.00000 -0.00083 -0.00084 1.87297 A31 1.89471 0.00005 0.00000 -0.00012 -0.00012 1.89459 A32 1.89296 -0.00005 0.00000 0.00037 0.00037 1.89333 A33 1.99014 0.00009 0.00000 -0.00088 -0.00088 1.98927 A34 1.87583 -0.00002 0.00000 0.00005 0.00005 1.87588 A35 1.90050 -0.00010 0.00000 -0.00029 -0.00029 1.90020 A36 1.90643 0.00001 0.00000 0.00091 0.00091 1.90734 D1 -0.17813 0.00055 0.00000 0.02385 0.02400 -0.15413 D2 -2.95971 -0.00076 0.00000 -0.01665 -0.01680 -2.97651 D3 2.98216 0.00077 0.00000 0.02724 0.02739 3.00954 D4 0.20058 -0.00054 0.00000 -0.01326 -0.01342 0.18716 D5 2.07864 -0.00011 0.00000 -0.00575 -0.00575 2.07289 D6 -2.17140 -0.00012 0.00000 -0.00555 -0.00556 -2.17695 D7 -0.04321 -0.00008 0.00000 -0.00470 -0.00470 -0.04791 D8 -1.04465 0.00012 0.00000 -0.00237 -0.00237 -1.04702 D9 0.98849 0.00010 0.00000 -0.00218 -0.00217 0.98631 D10 3.11668 0.00014 0.00000 -0.00132 -0.00132 3.11536 D11 -2.19912 -0.00312 0.00000 0.00000 0.00000 -2.19911 D12 0.88946 -0.00135 0.00000 0.04229 0.04227 0.93173 D13 0.57673 -0.00113 0.00000 0.04545 0.04534 0.62207 D14 -2.61788 0.00064 0.00000 0.08774 0.08760 -2.53028 D15 3.13136 0.00094 0.00000 0.02315 0.02339 -3.12844 D16 -0.01359 0.00098 0.00000 0.02495 0.02516 0.01157 D17 0.04281 -0.00074 0.00000 -0.01877 -0.01882 0.02399 D18 -3.10214 -0.00070 0.00000 -0.01697 -0.01705 -3.11919 D19 -3.11846 -0.00101 0.00000 -0.02188 -0.02172 -3.14018 D20 0.01071 -0.00106 0.00000 -0.02338 -0.02325 -0.01254 D21 -0.03069 0.00083 0.00000 0.02117 0.02121 -0.00948 D22 3.09848 0.00078 0.00000 0.01968 0.01968 3.11816 D23 -0.02829 0.00021 0.00000 0.00594 0.00598 -0.02230 D24 3.13042 0.00019 0.00000 0.00448 0.00449 3.13491 D25 3.11664 0.00017 0.00000 0.00417 0.00423 3.12087 D26 -0.00784 0.00014 0.00000 0.00271 0.00273 -0.00510 D27 3.07028 -0.00004 0.00000 -0.01295 -0.01293 3.05735 D28 -1.12960 0.00005 0.00000 -0.01112 -0.01111 -1.14071 D29 0.97559 -0.00002 0.00000 -0.01430 -0.01428 0.96130 D30 -0.07475 0.00001 0.00000 -0.01111 -0.01112 -0.08588 D31 2.00855 0.00009 0.00000 -0.00929 -0.00930 1.99925 D32 -2.16945 0.00002 0.00000 -0.01246 -0.01247 -2.18192 D33 0.00126 0.00025 0.00000 0.00466 0.00464 0.00590 D34 -3.13033 -0.00002 0.00000 -0.00089 -0.00091 -3.13124 D35 3.12559 0.00028 0.00000 0.00615 0.00616 3.13175 D36 -0.00600 0.00000 0.00000 0.00060 0.00061 -0.00539 D37 0.01189 -0.00017 0.00000 -0.00251 -0.00253 0.00936 D38 -3.12894 -0.00030 0.00000 -0.00653 -0.00651 -3.13544 D39 -3.13975 0.00011 0.00000 0.00307 0.00304 -3.13671 D40 0.00261 -0.00002 0.00000 -0.00095 -0.00093 0.00168 D41 0.00279 -0.00038 0.00000 -0.01036 -0.01032 -0.00753 D42 -3.12621 -0.00033 0.00000 -0.00884 -0.00876 -3.13496 D43 -3.13957 -0.00024 0.00000 -0.00638 -0.00637 3.13724 D44 0.01462 -0.00020 0.00000 -0.00485 -0.00481 0.00981 Item Value Threshold Converged? Maximum Force 0.002428 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.141058 0.001800 NO RMS Displacement 0.029051 0.001200 NO Predicted change in Energy=-1.585849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869537 -0.105772 0.858463 2 7 0 0.470390 -0.425064 0.782093 3 6 0 1.394408 -0.352427 1.860212 4 6 0 2.576440 0.388991 1.706730 5 6 0 3.470046 0.427548 2.777267 6 6 0 3.197206 -0.222277 3.974931 7 6 0 2.012355 -0.935254 4.116232 8 6 0 1.114819 -1.004010 3.059657 9 1 0 0.187412 -1.550000 3.158905 10 1 0 1.785177 -1.441458 5.046576 11 1 0 3.904810 -0.167730 4.793420 12 1 0 4.390315 0.991292 2.670646 13 6 0 2.880933 1.123481 0.425888 14 1 0 3.796018 1.707347 0.525946 15 1 0 3.026644 0.440573 -0.418934 16 1 0 2.073079 1.808787 0.154784 17 8 0 -1.442515 0.128418 1.903734 18 6 0 -1.599986 -0.095464 -0.472639 19 1 0 -2.392059 -0.845164 -0.439785 20 1 0 -2.075359 0.878065 -0.598594 21 1 0 -0.958531 -0.297123 -1.331994 22 1 0 0.865026 -0.452761 -0.144686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379560 0.000000 3 C 2.487928 1.421769 0.000000 4 C 3.583170 2.439894 1.403729 0.000000 5 C 4.774748 3.702108 2.399505 1.395015 0.000000 6 C 5.124876 4.203673 2.781916 2.429760 1.389645 7 C 4.427911 3.708697 2.410637 2.806691 2.403106 8 C 3.096733 2.436753 1.393341 2.430473 2.770595 9 H 2.914613 2.644768 2.139539 3.402345 3.851238 10 H 5.135354 4.576849 3.389927 3.889886 3.388470 11 H 6.187254 5.286984 3.865221 3.406194 2.146683 12 H 5.670414 4.575861 3.381988 2.140571 1.084468 13 C 3.970417 2.887142 2.538768 1.507564 2.521975 14 H 5.016510 3.958862 3.433754 2.149345 2.610094 15 H 4.136479 2.954018 2.913340 2.173428 3.226837 16 H 3.580459 2.819967 2.835476 2.162806 3.276699 17 O 1.214800 2.285525 2.877713 4.032208 4.998579 18 C 1.518385 2.443245 3.804553 4.735703 6.044887 19 H 2.133125 3.140555 4.457591 5.551275 6.806872 20 H 2.131891 3.175734 4.427090 5.214686 6.507759 21 H 2.200600 2.554907 3.966052 4.711753 6.084692 22 H 2.033572 1.007682 2.076037 2.658049 4.012342 6 7 8 9 10 6 C 0.000000 7 C 1.390027 0.000000 8 C 2.405238 1.388038 0.000000 9 H 3.389338 2.150536 1.080759 0.000000 10 H 2.151430 1.083233 2.142100 2.475468 0.000000 11 H 1.083329 2.151526 3.389594 4.289681 2.485822 12 H 2.144159 3.384670 3.855053 4.935682 4.283697 13 C 3.808779 4.314099 3.818653 4.676745 5.397254 14 H 3.997189 4.801557 4.578207 5.528547 5.864687 15 H 4.446854 4.846587 4.224036 4.982424 5.912282 16 H 4.470169 4.819390 4.155523 4.884868 5.880188 17 O 5.093118 4.238239 3.026302 2.655033 4.770741 18 C 6.542936 5.900169 4.546728 4.300997 6.613076 19 H 7.149658 6.337529 4.956765 4.483418 6.921347 20 H 7.065963 6.498240 5.205982 5.013426 7.221626 21 H 6.740862 6.238313 4.907654 4.801152 7.037301 22 H 4.739561 4.438984 3.260994 3.546379 5.364085 11 12 13 14 15 11 H 0.000000 12 H 2.466823 0.000000 13 C 4.668070 2.708255 0.000000 14 H 4.662518 2.337875 1.090088 0.000000 15 H 5.320699 3.421753 1.096047 1.757684 0.000000 16 H 5.364587 3.516738 1.093513 1.765382 1.763646 17 O 6.085381 5.945974 4.676150 5.642122 5.046345 18 C 7.618358 6.851641 4.729885 5.776172 4.657888 19 H 8.215590 7.684267 5.694682 6.763154 5.569192 20 H 8.119724 7.246081 5.067013 6.035344 5.123877 21 H 7.822374 6.803771 4.455306 5.484121 4.154455 22 H 5.805723 4.736987 2.621827 3.702234 2.354963 16 17 18 19 20 16 H 0.000000 17 O 4.271049 0.000000 18 C 4.184642 2.392085 0.000000 19 H 5.228233 2.709535 1.091105 0.000000 20 H 4.317795 2.687771 1.090689 1.759272 0.000000 21 H 3.979450 3.299282 1.091156 1.775215 1.779395 22 H 2.581409 3.139830 2.512269 3.293883 3.259294 21 22 21 H 0.000000 22 H 2.181579 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0637410 0.7719046 0.5949590 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.9755291274 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.08D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.002767 0.029273 -0.001964 Rot= 0.999997 0.000292 -0.000007 0.002388 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726962499 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389432 -0.002121774 0.000431849 2 7 0.001048022 0.002541005 -0.001292161 3 6 -0.001757486 0.001313367 0.001434837 4 6 0.001082085 -0.001694401 -0.000689676 5 6 -0.000028578 -0.000039056 -0.000020681 6 6 0.000011883 0.000034642 0.000000450 7 6 0.000006945 -0.000054090 0.000023650 8 6 0.000024791 0.000073014 -0.000053527 9 1 -0.000028956 -0.000035935 -0.000023644 10 1 0.000004172 0.000019921 0.000012555 11 1 -0.000015200 -0.000014327 0.000013952 12 1 -0.000010468 0.000002557 -0.000025432 13 6 0.000004985 0.000039892 0.000055312 14 1 -0.000019330 -0.000002336 -0.000013472 15 1 0.000001123 -0.000003459 -0.000011169 16 1 0.000014579 0.000017066 -0.000036131 17 8 -0.000008823 -0.000009418 0.000116112 18 6 0.000013054 -0.000076540 0.000097639 19 1 0.000000833 0.000015288 -0.000014784 20 1 -0.000002005 0.000013725 -0.000027678 21 1 -0.000012048 0.000020800 -0.000032930 22 1 0.000059854 -0.000039939 0.000054928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541005 RMS 0.000621869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002201133 RMS 0.000325397 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 27 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.59D-04 DEPred=-1.59D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.1730D+00 4.1639D-01 Trust test= 1.00D+00 RLast= 1.39D-01 DXMaxT set to 6.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00217 0.00539 0.01398 0.01665 Eigenvalues --- 0.01891 0.02047 0.02124 0.02198 0.02269 Eigenvalues --- 0.02307 0.02359 0.02559 0.04332 0.05999 Eigenvalues --- 0.06085 0.06360 0.06737 0.12542 0.12833 Eigenvalues --- 0.14564 0.14803 0.15399 0.15615 0.15715 Eigenvalues --- 0.15827 0.15874 0.16259 0.16495 0.19278 Eigenvalues --- 0.20820 0.21482 0.22296 0.23032 0.23567 Eigenvalues --- 0.24363 0.27206 0.30721 0.32726 0.33246 Eigenvalues --- 0.33738 0.34230 0.34504 0.34690 0.34879 Eigenvalues --- 0.35455 0.35604 0.35622 0.35862 0.36476 Eigenvalues --- 0.39422 0.41616 0.43060 0.46767 0.47019 Eigenvalues --- 0.47248 0.47933 0.49608 0.895151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.94445248D-07 EMin= 1.37921058D-04 Quartic linear search produced a step of 0.02990. Iteration 1 RMS(Cart)= 0.00248133 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60699 -0.00008 0.00001 -0.00042 -0.00041 2.60658 R2 2.29564 0.00010 -0.00004 0.00023 0.00019 2.29583 R3 2.86933 -0.00002 -0.00000 -0.00013 -0.00013 2.86920 R4 2.68675 0.00003 0.00015 0.00007 0.00022 2.68698 R5 1.90424 -0.00003 0.00002 -0.00008 -0.00006 1.90418 R6 2.65266 0.00008 -0.00009 0.00018 0.00009 2.65276 R7 2.63303 -0.00005 -0.00007 -0.00006 -0.00013 2.63291 R8 2.63620 -0.00004 0.00003 -0.00011 -0.00008 2.63612 R9 2.84888 0.00003 -0.00002 0.00005 0.00003 2.84891 R10 2.62605 0.00002 0.00000 0.00002 0.00002 2.62607 R11 2.04935 -0.00000 -0.00000 -0.00001 -0.00001 2.04934 R12 2.62677 0.00000 0.00002 -0.00001 0.00001 2.62678 R13 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.62301 0.00002 -0.00001 0.00007 0.00005 2.62307 R15 2.04701 0.00000 -0.00000 -0.00000 -0.00001 2.04701 R16 2.04234 0.00004 0.00004 0.00007 0.00011 2.04245 R17 2.05997 -0.00002 0.00000 -0.00005 -0.00005 2.05992 R18 2.07123 0.00001 -0.00002 0.00007 0.00005 2.07128 R19 2.06644 0.00001 -0.00002 0.00001 -0.00001 2.06643 R20 2.06189 -0.00001 -0.00002 0.00006 0.00004 2.06193 R21 2.06110 0.00002 -0.00002 -0.00000 -0.00003 2.06108 R22 2.06199 0.00001 -0.00002 0.00007 0.00005 2.06204 A1 2.15360 -0.00009 -0.00010 -0.00024 -0.00034 2.15326 A2 2.00456 0.00006 0.00004 0.00024 0.00028 2.00484 A3 2.12481 0.00003 0.00006 -0.00001 0.00004 2.12485 A4 2.18638 0.00002 -0.00029 0.00006 -0.00023 2.18615 A5 2.02378 0.00042 0.00068 0.00057 0.00124 2.02502 A6 2.03119 -0.00011 -0.00004 0.00006 0.00001 2.03119 A7 2.08442 0.00009 0.00023 0.00001 0.00023 2.08465 A8 2.09263 -0.00009 -0.00028 0.00006 -0.00024 2.09239 A9 2.10609 0.00000 0.00009 -0.00008 0.00001 2.10609 A10 2.06019 -0.00002 -0.00005 -0.00005 -0.00010 2.06009 A11 2.11800 0.00004 -0.00000 0.00013 0.00012 2.11813 A12 2.10499 -0.00002 0.00006 -0.00008 -0.00002 2.10497 A13 2.12080 0.00002 -0.00002 0.00011 0.00009 2.12089 A14 2.07430 -0.00004 0.00003 -0.00023 -0.00020 2.07411 A15 2.08797 0.00002 -0.00001 0.00011 0.00010 2.08808 A16 2.08842 -0.00000 0.00007 -0.00004 0.00002 2.08844 A17 2.09366 0.00003 -0.00003 0.00016 0.00013 2.09379 A18 2.10109 -0.00002 -0.00003 -0.00012 -0.00015 2.10094 A19 2.09348 -0.00002 -0.00009 -0.00005 -0.00014 2.09334 A20 2.10106 -0.00001 0.00002 -0.00006 -0.00004 2.10103 A21 2.08864 0.00003 0.00007 0.00011 0.00018 2.08882 A22 2.09712 0.00002 0.00002 0.00010 0.00012 2.09724 A23 2.08001 -0.00003 -0.00004 -0.00018 -0.00022 2.07979 A24 2.10597 0.00001 0.00002 0.00009 0.00011 2.10608 A25 1.93106 0.00001 0.00001 0.00005 0.00007 1.93112 A26 1.95861 -0.00001 -0.00002 -0.00006 -0.00008 1.95853 A27 1.94631 0.00006 -0.00007 0.00035 0.00028 1.94659 A28 1.86803 -0.00001 0.00005 -0.00014 -0.00009 1.86793 A29 1.88310 -0.00003 0.00006 -0.00005 0.00001 1.88312 A30 1.87297 -0.00002 -0.00003 -0.00018 -0.00021 1.87276 A31 1.89459 0.00002 -0.00000 0.00015 0.00015 1.89474 A32 1.89333 0.00001 0.00001 0.00007 0.00008 1.89341 A33 1.98927 0.00004 -0.00003 0.00018 0.00016 1.98943 A34 1.87588 -0.00001 0.00000 -0.00007 -0.00007 1.87581 A35 1.90020 -0.00002 -0.00001 -0.00014 -0.00015 1.90005 A36 1.90734 -0.00004 0.00003 -0.00020 -0.00018 1.90717 D1 -0.15413 0.00058 0.00072 0.00177 0.00250 -0.15163 D2 -2.97651 -0.00059 -0.00050 -0.00081 -0.00132 -2.97783 D3 3.00954 0.00060 0.00082 0.00235 0.00318 3.01272 D4 0.18716 -0.00057 -0.00040 -0.00023 -0.00064 0.18652 D5 2.07289 -0.00001 -0.00017 -0.00637 -0.00654 2.06635 D6 -2.17695 -0.00001 -0.00017 -0.00634 -0.00650 -2.18346 D7 -0.04791 -0.00002 -0.00014 -0.00642 -0.00656 -0.05448 D8 -1.04702 0.00002 -0.00007 -0.00580 -0.00587 -1.05290 D9 0.98631 0.00002 -0.00006 -0.00576 -0.00583 0.98048 D10 3.11536 0.00000 -0.00004 -0.00585 -0.00589 3.10947 D11 -2.19911 -0.00220 0.00000 0.00000 0.00000 -2.19911 D12 0.93173 -0.00146 0.00126 -0.00085 0.00041 0.93214 D13 0.62207 -0.00094 0.00136 0.00268 0.00403 0.62610 D14 -2.53028 -0.00020 0.00262 0.00183 0.00445 -2.52583 D15 -3.12844 0.00041 0.00070 -0.00027 0.00044 -3.12800 D16 0.01157 0.00044 0.00075 -0.00019 0.00057 0.01213 D17 0.02399 -0.00034 -0.00056 0.00059 0.00002 0.02402 D18 -3.11919 -0.00031 -0.00051 0.00067 0.00015 -3.11904 D19 -3.14018 -0.00040 -0.00065 0.00038 -0.00026 -3.14045 D20 -0.01254 -0.00044 -0.00070 0.00079 0.00010 -0.01244 D21 -0.00948 0.00035 0.00063 -0.00048 0.00015 -0.00932 D22 3.11816 0.00031 0.00059 -0.00007 0.00052 3.11868 D23 -0.02230 0.00012 0.00018 -0.00052 -0.00034 -0.02264 D24 3.13491 0.00008 0.00013 -0.00015 -0.00001 3.13490 D25 3.12087 0.00009 0.00013 -0.00060 -0.00047 3.12040 D26 -0.00510 0.00005 0.00008 -0.00023 -0.00014 -0.00525 D27 3.05735 -0.00001 -0.00039 -0.00048 -0.00087 3.05648 D28 -1.14071 -0.00002 -0.00033 -0.00066 -0.00099 -1.14170 D29 0.96130 -0.00002 -0.00043 -0.00069 -0.00112 0.96019 D30 -0.08588 0.00002 -0.00033 -0.00040 -0.00073 -0.08661 D31 1.99925 0.00001 -0.00028 -0.00058 -0.00086 1.99839 D32 -2.18192 0.00001 -0.00037 -0.00061 -0.00098 -2.18290 D33 0.00590 0.00008 0.00014 0.00033 0.00047 0.00637 D34 -3.13124 -0.00001 -0.00003 0.00031 0.00029 -3.13095 D35 3.13175 0.00012 0.00018 -0.00004 0.00014 3.13189 D36 -0.00539 0.00002 0.00002 -0.00006 -0.00004 -0.00543 D37 0.00936 -0.00007 -0.00008 -0.00021 -0.00028 0.00907 D38 -3.13544 -0.00011 -0.00019 0.00027 0.00008 -3.13536 D39 -3.13671 0.00002 0.00009 -0.00019 -0.00010 -3.13681 D40 0.00168 -0.00002 -0.00003 0.00029 0.00026 0.00194 D41 -0.00753 -0.00014 -0.00031 0.00028 -0.00002 -0.00756 D42 -3.13496 -0.00010 -0.00026 -0.00013 -0.00039 -3.13536 D43 3.13724 -0.00010 -0.00019 -0.00019 -0.00038 3.13686 D44 0.00981 -0.00006 -0.00014 -0.00061 -0.00075 0.00906 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.011957 0.001800 NO RMS Displacement 0.002483 0.001200 NO Predicted change in Energy=-4.091628D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869148 -0.103412 0.858156 2 7 0 0.470348 -0.423528 0.781600 3 6 0 1.394415 -0.351361 1.859865 4 6 0 2.577029 0.389291 1.706707 5 6 0 3.470525 0.426683 2.777323 6 6 0 3.196994 -0.223115 3.974857 7 6 0 2.011693 -0.935428 4.115801 8 6 0 1.114319 -1.003181 3.058986 9 1 0 0.186622 -1.548914 3.157595 10 1 0 1.784003 -1.441516 5.046079 11 1 0 3.904413 -0.169286 4.793556 12 1 0 4.391178 0.989817 2.670852 13 6 0 2.882169 1.124289 0.426291 14 1 0 3.797204 1.708085 0.526949 15 1 0 3.028366 0.441624 -0.418677 16 1 0 2.074522 1.809634 0.154695 17 8 0 -1.440940 0.133587 1.903562 18 6 0 -1.601099 -0.096784 -0.472063 19 1 0 -2.389264 -0.850594 -0.438554 20 1 0 -2.081687 0.874236 -0.597474 21 1 0 -0.959680 -0.294969 -1.332288 22 1 0 0.865109 -0.455159 -0.144965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379342 0.000000 3 C 2.487694 1.421888 0.000000 4 C 3.583145 2.440205 1.403779 0.000000 5 C 4.774617 3.702274 2.399440 1.394974 0.000000 6 C 5.124613 4.203766 2.781892 2.429794 1.389655 7 C 4.427612 3.708730 2.410687 2.806816 2.403135 8 C 3.096349 2.436633 1.393274 2.430464 2.770478 9 H 2.914026 2.644304 2.139393 3.402317 3.851183 10 H 5.135021 4.576873 3.390012 3.890007 3.388477 11 H 6.186970 5.287081 3.865201 3.406258 2.146772 12 H 5.670278 4.575995 3.381870 2.140408 1.084462 13 C 3.970659 2.887709 2.538915 1.507580 2.521938 14 H 5.016578 3.959367 3.433857 2.149389 2.610152 15 H 4.137388 2.955099 2.913824 2.173408 3.226476 16 H 3.580474 2.820177 2.835498 2.163014 3.277127 17 O 1.214903 2.285213 2.876860 4.030907 4.997185 18 C 1.518314 2.443220 3.804708 4.737094 6.045982 19 H 2.133188 3.138239 4.455131 5.550092 6.805177 20 H 2.131878 3.177879 4.429886 5.219967 6.512804 21 H 2.200666 2.555392 3.966710 4.712962 6.085754 22 H 2.034115 1.007651 2.076123 2.659409 4.013180 6 7 8 9 10 6 C 0.000000 7 C 1.390034 0.000000 8 C 2.405173 1.388066 0.000000 9 H 3.389395 2.150676 1.080820 0.000000 10 H 2.151409 1.083230 2.142232 2.475790 0.000000 11 H 1.083331 2.151444 3.389504 4.289721 2.485654 12 H 2.144226 3.384729 3.854931 4.935622 4.283742 13 C 3.808797 4.314237 3.818704 4.676752 5.397386 14 H 3.997230 4.801673 4.578213 5.528530 5.864767 15 H 4.446735 4.846791 4.224354 4.982717 5.912547 16 H 4.470531 4.819717 4.155577 4.884816 5.880478 17 O 5.091947 4.237625 3.025987 2.655629 4.770390 18 C 6.543145 5.899499 4.545696 4.298726 6.611892 19 H 7.146902 6.333859 4.952894 4.478295 6.917120 20 H 7.069290 6.499662 5.206615 5.011729 7.221908 21 H 6.741579 6.238663 4.907782 4.800566 7.037467 22 H 4.739670 4.438405 3.260021 3.544510 5.363228 11 12 13 14 15 11 H 0.000000 12 H 2.467049 0.000000 13 C 4.668118 2.707997 0.000000 14 H 4.662611 2.337741 1.090064 0.000000 15 H 5.320530 3.420959 1.096073 1.757625 0.000000 16 H 5.365040 3.517107 1.093506 1.765367 1.763527 17 O 6.084126 5.944364 4.674729 5.640236 5.046026 18 C 7.618573 6.853175 4.732626 5.779035 4.660974 19 H 8.212766 7.683093 5.695272 6.763979 5.569644 20 H 8.123147 7.252123 5.074493 6.043259 5.131448 21 H 7.823117 6.804960 4.457207 5.486067 4.157134 22 H 5.805866 4.738138 2.624790 3.705169 2.357715 16 17 18 19 20 16 H 0.000000 17 O 4.269209 0.000000 18 C 4.187773 2.392137 0.000000 19 H 5.230119 2.711723 1.091126 0.000000 20 H 4.326060 2.685945 1.090675 1.759233 0.000000 21 H 3.980811 3.299393 1.091184 1.775159 1.779295 22 H 2.584911 3.140215 2.513485 3.291429 3.264300 21 22 21 H 0.000000 22 H 2.182945 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0638221 0.7718175 0.5950348 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.9753795047 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.08D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000302 0.001924 -0.000187 Rot= 1.000000 0.000060 -0.000006 0.000232 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726962931 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483081 -0.002127023 0.000529245 2 7 0.001207440 0.002504802 -0.001210463 3 6 -0.001710612 0.001317112 0.001379327 4 6 0.000986768 -0.001693840 -0.000714619 5 6 -0.000008334 0.000002665 0.000007280 6 6 0.000011804 0.000001435 -0.000005779 7 6 -0.000009688 -0.000010392 0.000002553 8 6 0.000003006 0.000014076 -0.000013937 9 1 -0.000001170 -0.000007243 -0.000000600 10 1 0.000000424 0.000005130 0.000002950 11 1 -0.000004597 -0.000005769 0.000002697 12 1 -0.000001369 0.000001343 -0.000006282 13 6 -0.000000582 -0.000009137 0.000006738 14 1 -0.000004770 0.000006630 -0.000000078 15 1 -0.000001438 -0.000000056 -0.000000123 16 1 0.000002682 0.000007260 -0.000005435 17 8 -0.000003088 -0.000002205 0.000013719 18 6 0.000009330 -0.000014563 0.000032333 19 1 0.000003811 0.000003161 -0.000002108 20 1 -0.000000388 0.000006421 -0.000010533 21 1 -0.000002363 0.000005889 -0.000008703 22 1 0.000006215 -0.000005694 0.000001818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002504802 RMS 0.000617365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002172756 RMS 0.000319673 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 27 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.31D-07 DEPred=-4.09D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.72D-02 DXMaxT set to 6.97D-01 ITU= 0 1 0 Eigenvalues --- 0.00014 0.00215 0.00537 0.01410 0.01665 Eigenvalues --- 0.01883 0.02039 0.02111 0.02194 0.02269 Eigenvalues --- 0.02326 0.02358 0.02576 0.04309 0.05978 Eigenvalues --- 0.06083 0.06364 0.06738 0.12511 0.12864 Eigenvalues --- 0.14537 0.14730 0.15219 0.15611 0.15714 Eigenvalues --- 0.15760 0.15852 0.16145 0.16510 0.19268 Eigenvalues --- 0.20813 0.21447 0.22324 0.23037 0.23522 Eigenvalues --- 0.24289 0.27073 0.30653 0.32729 0.33354 Eigenvalues --- 0.33712 0.34148 0.34493 0.34687 0.34875 Eigenvalues --- 0.35450 0.35594 0.35617 0.35695 0.36365 Eigenvalues --- 0.39429 0.41615 0.43040 0.46724 0.46934 Eigenvalues --- 0.47252 0.47810 0.49502 0.893371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.01377990D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98213 0.01787 Iteration 1 RMS(Cart)= 0.00025373 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60658 -0.00000 0.00001 -0.00002 -0.00001 2.60656 R2 2.29583 0.00001 -0.00000 0.00002 0.00002 2.29585 R3 2.86920 -0.00002 0.00000 -0.00006 -0.00006 2.86914 R4 2.68698 -0.00000 -0.00000 0.00000 0.00000 2.68698 R5 1.90418 0.00000 0.00000 -0.00000 0.00000 1.90418 R6 2.65276 0.00001 -0.00000 0.00001 0.00001 2.65277 R7 2.63291 -0.00001 0.00000 -0.00003 -0.00003 2.63288 R8 2.63612 -0.00001 0.00000 -0.00001 -0.00001 2.63611 R9 2.84891 0.00000 -0.00000 -0.00001 -0.00001 2.84891 R10 2.62607 0.00000 -0.00000 0.00000 0.00000 2.62607 R11 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R12 2.62678 0.00001 -0.00000 0.00002 0.00002 2.62680 R13 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 R14 2.62307 0.00000 -0.00000 0.00000 0.00000 2.62307 R15 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R16 2.04245 0.00000 -0.00000 0.00002 0.00001 2.04247 R17 2.05992 -0.00000 0.00000 -0.00000 -0.00000 2.05992 R18 2.07128 0.00000 -0.00000 0.00001 0.00000 2.07128 R19 2.06643 0.00000 0.00000 0.00001 0.00001 2.06644 R20 2.06193 -0.00000 -0.00000 -0.00002 -0.00002 2.06191 R21 2.06108 0.00001 0.00000 0.00003 0.00003 2.06111 R22 2.06204 0.00000 -0.00000 0.00001 0.00001 2.06205 A1 2.15326 -0.00001 0.00001 -0.00004 -0.00003 2.15323 A2 2.00484 0.00000 -0.00000 0.00002 0.00001 2.00485 A3 2.12485 0.00000 -0.00000 0.00002 0.00002 2.12488 A4 2.18615 0.00009 0.00000 -0.00003 -0.00003 2.18612 A5 2.02502 0.00030 -0.00002 0.00016 0.00013 2.02516 A6 2.03119 -0.00009 -0.00000 0.00003 0.00003 2.03122 A7 2.08465 0.00001 -0.00000 0.00003 0.00002 2.08467 A8 2.09239 -0.00001 0.00000 -0.00003 -0.00003 2.09236 A9 2.10609 0.00001 -0.00000 0.00001 0.00001 2.10610 A10 2.06009 -0.00000 0.00000 -0.00001 -0.00001 2.06009 A11 2.11813 -0.00000 -0.00000 -0.00002 -0.00002 2.11811 A12 2.10497 0.00000 0.00000 0.00002 0.00003 2.10499 A13 2.12089 0.00000 -0.00000 0.00000 0.00000 2.12089 A14 2.07411 -0.00001 0.00000 -0.00005 -0.00005 2.07406 A15 2.08808 0.00001 -0.00000 0.00005 0.00005 2.08813 A16 2.08844 0.00000 -0.00000 0.00000 0.00000 2.08845 A17 2.09379 0.00001 -0.00000 0.00005 0.00005 2.09384 A18 2.10094 -0.00001 0.00000 -0.00006 -0.00005 2.10089 A19 2.09334 -0.00000 0.00000 -0.00002 -0.00001 2.09333 A20 2.10103 -0.00000 0.00000 -0.00002 -0.00002 2.10100 A21 2.08882 0.00001 -0.00000 0.00004 0.00004 2.08885 A22 2.09724 -0.00000 -0.00000 0.00001 0.00001 2.09725 A23 2.07979 -0.00000 0.00000 -0.00000 -0.00000 2.07979 A24 2.10608 -0.00000 -0.00000 -0.00001 -0.00001 2.10607 A25 1.93112 0.00000 -0.00000 0.00002 0.00002 1.93114 A26 1.95853 -0.00000 0.00000 -0.00001 -0.00001 1.95852 A27 1.94659 0.00001 -0.00000 0.00007 0.00006 1.94665 A28 1.86793 0.00000 0.00000 0.00003 0.00003 1.86797 A29 1.88312 -0.00001 -0.00000 -0.00007 -0.00008 1.88304 A30 1.87276 -0.00000 0.00000 -0.00004 -0.00003 1.87273 A31 1.89474 -0.00000 -0.00000 0.00002 0.00001 1.89475 A32 1.89341 0.00001 -0.00000 0.00005 0.00005 1.89346 A33 1.98943 0.00001 -0.00000 0.00005 0.00004 1.98947 A34 1.87581 -0.00000 0.00000 0.00000 0.00001 1.87582 A35 1.90005 -0.00000 0.00000 0.00001 0.00001 1.90006 A36 1.90717 -0.00001 0.00000 -0.00012 -0.00012 1.90705 D1 -0.15163 0.00058 -0.00004 0.00019 0.00014 -0.15149 D2 -2.97783 -0.00058 0.00002 -0.00038 -0.00036 -2.97819 D3 3.01272 0.00058 -0.00006 0.00021 0.00015 3.01287 D4 0.18652 -0.00058 0.00001 -0.00036 -0.00035 0.18617 D5 2.06635 -0.00000 0.00012 0.00027 0.00039 2.06674 D6 -2.18346 0.00000 0.00012 0.00031 0.00043 -2.18303 D7 -0.05448 -0.00000 0.00012 0.00022 0.00034 -0.05414 D8 -1.05290 0.00000 0.00010 0.00030 0.00040 -1.05249 D9 0.98048 0.00000 0.00010 0.00034 0.00044 0.98093 D10 3.10947 -0.00000 0.00011 0.00024 0.00035 3.10982 D11 -2.19911 -0.00217 -0.00000 0.00000 -0.00000 -2.19911 D12 0.93214 -0.00145 -0.00001 0.00005 0.00005 0.93219 D13 0.62610 -0.00095 -0.00007 0.00059 0.00052 0.62662 D14 -2.52583 -0.00022 -0.00008 0.00065 0.00057 -2.52526 D15 -3.12800 0.00040 -0.00001 0.00002 0.00002 -3.12798 D16 0.01213 0.00043 -0.00001 0.00008 0.00007 0.01220 D17 0.02402 -0.00034 -0.00000 -0.00003 -0.00003 0.02398 D18 -3.11904 -0.00031 -0.00000 0.00002 0.00002 -3.11902 D19 -3.14045 -0.00039 0.00000 -0.00005 -0.00005 -3.14049 D20 -0.01244 -0.00044 -0.00000 0.00007 0.00006 -0.01238 D21 -0.00932 0.00034 -0.00000 0.00001 0.00000 -0.00932 D22 3.11868 0.00030 -0.00001 0.00012 0.00011 3.11880 D23 -0.02264 0.00013 0.00001 0.00008 0.00009 -0.02255 D24 3.13490 0.00008 0.00000 0.00001 0.00001 3.13490 D25 3.12040 0.00010 0.00001 0.00003 0.00004 3.12044 D26 -0.00525 0.00006 0.00000 -0.00005 -0.00004 -0.00529 D27 3.05648 -0.00002 0.00002 -0.00053 -0.00051 3.05597 D28 -1.14170 -0.00001 0.00002 -0.00048 -0.00046 -1.14217 D29 0.96019 -0.00001 0.00002 -0.00049 -0.00047 0.95972 D30 -0.08661 0.00001 0.00001 -0.00047 -0.00046 -0.08707 D31 1.99839 0.00001 0.00002 -0.00043 -0.00041 1.99798 D32 -2.18290 0.00002 0.00002 -0.00044 -0.00042 -2.18332 D33 0.00637 0.00007 -0.00001 -0.00011 -0.00012 0.00625 D34 -3.13095 -0.00002 -0.00001 -0.00005 -0.00006 -3.13101 D35 3.13189 0.00012 -0.00000 -0.00003 -0.00003 3.13186 D36 -0.00543 0.00002 0.00000 0.00003 0.00003 -0.00540 D37 0.00907 -0.00007 0.00001 0.00008 0.00009 0.00916 D38 -3.13536 -0.00011 -0.00000 0.00014 0.00014 -3.13522 D39 -3.13681 0.00003 0.00000 0.00002 0.00002 -3.13678 D40 0.00194 -0.00002 -0.00000 0.00009 0.00008 0.00202 D41 -0.00756 -0.00014 0.00000 -0.00003 -0.00003 -0.00759 D42 -3.13536 -0.00009 0.00001 -0.00015 -0.00014 -3.13550 D43 3.13686 -0.00009 0.00001 -0.00009 -0.00008 3.13678 D44 0.00906 -0.00005 0.00001 -0.00021 -0.00020 0.00887 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001005 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-1.698142D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3793 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2149 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5183 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4219 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0077 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4038 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3933 -DE/DX = 0.0 ! ! R8 R(4,5) 1.395 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5076 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3897 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.39 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0833 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3881 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0808 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0961 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0935 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0911 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0907 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.3728 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.8689 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.7452 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2571 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 116.0252 -DE/DX = 0.0003 ! ! A6 A(3,2,22) 116.3787 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 119.4418 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.8852 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.6703 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0346 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.3597 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.6057 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5181 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.8377 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.638 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.659 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.9654 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.3752 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.9396 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.3799 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.6803 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.1628 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.163 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.6695 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.6453 -DE/DX = 0.0 ! ! A26 A(4,13,15) 112.2154 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.5315 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.0247 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8947 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.3013 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5605 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.4845 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.9857 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4761 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.8651 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.2726 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -8.6877 -DE/DX = 0.0006 ! ! D2 D(17,1,2,22) -170.6173 -DE/DX = -0.0006 ! ! D3 D(18,1,2,3) 172.6163 -DE/DX = 0.0006 ! ! D4 D(18,1,2,22) 10.6867 -DE/DX = -0.0006 ! ! D5 D(2,1,18,19) 118.393 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -125.1029 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -3.1213 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -60.3264 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 56.1776 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 178.1593 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -125.9999 -DE/DX = -0.0022 ! ! D12 D(1,2,3,8) 53.4078 -DE/DX = -0.0014 ! ! D13 D(22,2,3,4) 35.8728 -DE/DX = -0.001 ! ! D14 D(22,2,3,8) -144.7195 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) -179.2211 -DE/DX = 0.0004 ! ! D16 D(2,3,4,13) 0.6953 -DE/DX = 0.0004 ! ! D17 D(8,3,4,5) 1.376 -DE/DX = -0.0003 ! ! D18 D(8,3,4,13) -178.7077 -DE/DX = -0.0003 ! ! D19 D(2,3,8,7) -179.9344 -DE/DX = -0.0004 ! ! D20 D(2,3,8,9) -0.7129 -DE/DX = -0.0004 ! ! D21 D(4,3,8,7) -0.5341 -DE/DX = 0.0003 ! ! D22 D(4,3,8,9) 178.6875 -DE/DX = 0.0003 ! ! D23 D(3,4,5,6) -1.2972 -DE/DX = 0.0001 ! ! D24 D(3,4,5,12) 179.6163 -DE/DX = 0.0001 ! ! D25 D(13,4,5,6) 178.7858 -DE/DX = 0.0001 ! ! D26 D(13,4,5,12) -0.3007 -DE/DX = 0.0001 ! ! D27 D(3,4,13,14) 175.1234 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -65.4148 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 55.0146 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -4.9624 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 114.4994 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -125.0712 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.3648 -DE/DX = 0.0001 ! ! D34 D(4,5,6,11) -179.3904 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 179.4442 -DE/DX = 0.0001 ! ! D36 D(12,5,6,11) -0.311 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.5199 -DE/DX = -0.0001 ! ! D38 D(5,6,7,10) -179.6431 -DE/DX = -0.0001 ! ! D39 D(11,6,7,8) -179.7258 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.1111 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.433 -DE/DX = -0.0001 ! ! D42 D(6,7,8,9) -179.6426 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) 179.7289 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) 0.5192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02931409 RMS(Int)= 0.01150311 Iteration 2 RMS(Cart)= 0.00063335 RMS(Int)= 0.01149645 Iteration 3 RMS(Cart)= 0.00000804 RMS(Int)= 0.01149645 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01149645 Iteration 1 RMS(Cart)= 0.01619137 RMS(Int)= 0.00627283 Iteration 2 RMS(Cart)= 0.00890555 RMS(Int)= 0.00700227 Iteration 3 RMS(Cart)= 0.00487450 RMS(Int)= 0.00790934 Iteration 4 RMS(Cart)= 0.00266084 RMS(Int)= 0.00850765 Iteration 5 RMS(Cart)= 0.00145030 RMS(Int)= 0.00885757 Iteration 6 RMS(Cart)= 0.00078984 RMS(Int)= 0.00905427 Iteration 7 RMS(Cart)= 0.00042996 RMS(Int)= 0.00916303 Iteration 8 RMS(Cart)= 0.00023400 RMS(Int)= 0.00922269 Iteration 9 RMS(Cart)= 0.00012733 RMS(Int)= 0.00925530 Iteration 10 RMS(Cart)= 0.00006928 RMS(Int)= 0.00927308 Iteration 11 RMS(Cart)= 0.00003770 RMS(Int)= 0.00928277 Iteration 12 RMS(Cart)= 0.00002051 RMS(Int)= 0.00928804 Iteration 13 RMS(Cart)= 0.00001116 RMS(Int)= 0.00929092 Iteration 14 RMS(Cart)= 0.00000607 RMS(Int)= 0.00929248 Iteration 15 RMS(Cart)= 0.00000330 RMS(Int)= 0.00929333 Iteration 16 RMS(Cart)= 0.00000180 RMS(Int)= 0.00929379 Iteration 17 RMS(Cart)= 0.00000098 RMS(Int)= 0.00929404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837122 -0.074398 0.851917 2 7 0 0.471958 -0.505520 0.787234 3 6 0 1.406710 -0.421310 1.855384 4 6 0 2.555868 0.371557 1.706102 5 6 0 3.444504 0.448289 2.778748 6 6 0 3.192460 -0.204999 3.978927 7 6 0 2.031350 -0.955407 4.122396 8 6 0 1.140009 -1.062088 3.063659 9 1 0 0.228037 -1.633025 3.166633 10 1 0 1.816314 -1.458485 5.057316 11 1 0 3.894388 -0.119242 4.799681 12 1 0 4.342175 1.047577 2.672622 13 6 0 2.832260 1.118523 0.426053 14 1 0 3.720186 1.742539 0.529160 15 1 0 3.011383 0.442348 -0.417854 16 1 0 1.995825 1.767212 0.151216 17 8 0 -1.385092 0.246395 1.888019 18 6 0 -1.569746 -0.056333 -0.477792 19 1 0 -2.417185 -0.741493 -0.416822 20 1 0 -1.969581 0.945952 -0.638798 21 1 0 -0.948816 -0.337747 -1.330198 22 1 0 0.851202 -0.560345 -0.144752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379761 0.000000 3 C 2.482352 1.421899 0.000000 4 C 3.527164 2.440546 1.404097 0.000000 5 C 4.724214 3.702960 2.400293 1.395038 0.000000 6 C 5.102232 4.204562 2.783007 2.429690 1.389511 7 C 4.438506 3.709098 2.411386 2.806141 2.402656 8 C 3.126720 2.436836 1.393433 2.429599 2.770038 9 H 2.986937 2.644297 2.139369 3.401514 3.850712 10 H 5.161569 4.577012 3.390557 3.889296 3.388017 11 H 6.162307 5.287908 3.866351 3.406281 2.146778 12 H 5.603473 4.576612 3.382671 2.140574 1.084537 13 C 3.881853 2.887732 2.538949 1.507606 2.521751 14 H 4.916756 3.958707 3.434135 2.149516 2.609929 15 H 4.085381 2.966374 2.913501 2.173406 3.225816 16 H 3.450811 2.809271 2.835643 2.163139 3.277522 17 O 1.215190 2.285988 2.870724 3.947141 4.915197 18 C 1.518286 2.443484 3.799501 4.687556 6.000200 19 H 2.133381 3.138882 4.459552 5.520593 6.781346 20 H 2.132091 3.178278 4.414713 5.129149 6.421807 21 H 2.200785 2.555438 3.962754 4.690953 6.066511 22 H 2.019884 1.007685 2.080496 2.683280 4.036014 6 7 8 9 10 6 C 0.000000 7 C 1.389918 0.000000 8 C 2.405176 1.388090 0.000000 9 H 3.389230 2.150485 1.080864 0.000000 10 H 2.151262 1.083237 2.142239 2.475433 0.000000 11 H 1.083372 2.151464 3.389592 4.289582 2.485626 12 H 2.144113 3.384332 3.854537 4.935160 4.283349 13 C 3.808459 4.313420 3.817819 4.675871 5.396453 14 H 3.996534 4.800252 4.576781 5.526825 5.863060 15 H 4.447867 4.850572 4.229219 4.990264 5.917672 16 H 4.469107 4.814996 4.149660 4.876415 5.874279 17 O 5.052685 4.255449 3.077400 2.787340 4.816644 18 C 6.524036 5.910834 4.571235 4.358878 6.638437 19 H 7.146925 6.359223 4.986999 4.542376 6.957210 20 H 7.021020 6.503198 5.235452 5.095288 7.249830 21 H 6.734582 6.244492 4.918723 4.825372 7.049988 22 H 4.755259 4.444927 3.260223 3.536135 5.366527 11 12 13 14 15 11 H 0.000000 12 H 2.467055 0.000000 13 C 4.667847 2.707757 0.000000 14 H 4.661966 2.337578 1.090156 0.000000 15 H 5.321442 3.418823 1.096119 1.757763 0.000000 16 H 5.363905 3.518625 1.093598 1.765466 1.763650 17 O 6.040229 5.836016 4.547968 5.490793 4.968344 18 C 7.596870 6.789296 4.644877 5.677436 4.608581 19 H 8.211885 7.644238 5.632652 6.688245 5.556153 20 H 8.068322 7.128400 4.921521 5.862774 5.011231 21 H 7.815356 6.777631 4.416071 5.439153 4.138128 22 H 5.822626 4.765491 2.658761 3.740121 2.397157 16 17 18 19 20 16 H 0.000000 17 O 4.093894 0.000000 18 C 4.053920 2.392239 0.000000 19 H 5.107928 2.711721 1.091473 0.000000 20 H 4.125898 2.686227 1.091040 1.759857 0.000000 21 H 3.911055 3.299770 1.091486 1.775774 1.779853 22 H 2.610609 3.127939 2.495182 3.284690 3.235711 21 22 21 H 0.000000 22 H 2.166771 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0663375 0.7747354 0.6044378 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.6765073129 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.12D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.014074 0.005549 -0.003075 Rot= 0.999993 0.001355 0.000204 0.003520 Ang= 0.43 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726016922 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001909715 -0.001392224 0.002840639 2 7 0.000174803 0.001663132 -0.003843908 3 6 -0.002432550 0.005406602 0.004037969 4 6 0.001823146 -0.002885524 -0.001141203 5 6 0.000291252 0.000034188 -0.000252857 6 6 -0.000347944 0.000036810 -0.000066975 7 6 -0.000011558 -0.000262889 0.000351332 8 6 0.000590376 -0.000604217 -0.001623797 9 1 -0.000255407 -0.000304839 -0.000118007 10 1 -0.000013605 0.000062627 0.000026024 11 1 -0.000014745 -0.000072314 -0.000024702 12 1 -0.000038194 -0.000004203 0.000028651 13 6 0.000163341 -0.000037388 -0.000127704 14 1 -0.000051353 0.000012882 0.000042866 15 1 -0.000135200 0.000049362 0.000140720 16 1 0.000081610 -0.000068715 0.000087548 17 8 0.000418888 -0.000447462 -0.000635246 18 6 -0.000265724 -0.000151592 -0.000116025 19 1 0.000202115 0.000166197 -0.000077945 20 1 0.000069073 -0.000214485 0.000053184 21 1 -0.000169325 -0.000020879 0.000103272 22 1 0.001830716 -0.000965067 0.000316163 ------------------------------------------------------------------- Cartesian Forces: Max 0.005406602 RMS 0.001262415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003302427 RMS 0.000679504 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 28 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00014 0.00215 0.00548 0.01410 0.01666 Eigenvalues --- 0.01883 0.02040 0.02111 0.02194 0.02269 Eigenvalues --- 0.02326 0.02359 0.02576 0.04308 0.05977 Eigenvalues --- 0.06083 0.06364 0.06738 0.12512 0.12740 Eigenvalues --- 0.14538 0.14723 0.15215 0.15611 0.15713 Eigenvalues --- 0.15760 0.15849 0.16144 0.16510 0.19266 Eigenvalues --- 0.20812 0.21435 0.22323 0.23033 0.23513 Eigenvalues --- 0.24283 0.27063 0.30651 0.32729 0.33352 Eigenvalues --- 0.33706 0.34148 0.34491 0.34687 0.34875 Eigenvalues --- 0.35449 0.35591 0.35617 0.35687 0.36363 Eigenvalues --- 0.39424 0.41610 0.43032 0.46724 0.46931 Eigenvalues --- 0.47251 0.47810 0.49488 0.893381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.27164729D-04 EMin= 1.40691405D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03218361 RMS(Int)= 0.00067757 Iteration 2 RMS(Cart)= 0.00087771 RMS(Int)= 0.00009633 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00009633 Iteration 1 RMS(Cart)= 0.00003037 RMS(Int)= 0.00001164 Iteration 2 RMS(Cart)= 0.00001660 RMS(Int)= 0.00001300 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00001469 Iteration 4 RMS(Cart)= 0.00000496 RMS(Int)= 0.00001580 Iteration 5 RMS(Cart)= 0.00000271 RMS(Int)= 0.00001645 Iteration 6 RMS(Cart)= 0.00000148 RMS(Int)= 0.00001682 Iteration 7 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60737 0.00103 0.00000 0.00017 0.00017 2.60754 R2 2.29638 -0.00085 0.00000 -0.00087 -0.00087 2.29550 R3 2.86914 0.00011 0.00000 -0.00085 -0.00085 2.86830 R4 2.68700 0.00087 0.00000 0.00558 0.00558 2.69258 R5 1.90425 0.00045 0.00000 0.00093 0.00093 1.90518 R6 2.65336 -0.00005 0.00000 -0.00248 -0.00246 2.65090 R7 2.63321 -0.00098 0.00000 -0.00260 -0.00257 2.63063 R8 2.63624 -0.00005 0.00000 0.00065 0.00065 2.63689 R9 2.84896 -0.00013 0.00000 -0.00064 -0.00064 2.84832 R10 2.62579 0.00025 0.00000 0.00031 0.00029 2.62608 R11 2.04948 -0.00004 0.00000 -0.00014 -0.00014 2.04934 R12 2.62656 -0.00002 0.00000 0.00070 0.00068 2.62725 R13 2.04728 -0.00003 0.00000 -0.00000 -0.00000 2.04727 R14 2.62311 -0.00001 0.00000 -0.00022 -0.00022 2.62289 R15 2.04702 -0.00000 0.00000 -0.00010 -0.00010 2.04692 R16 2.04254 0.00037 0.00000 0.00154 0.00154 2.04408 R17 2.06010 -0.00003 0.00000 -0.00003 -0.00003 2.06007 R18 2.07136 -0.00016 0.00000 -0.00061 -0.00061 2.07075 R19 2.06660 -0.00013 0.00000 -0.00060 -0.00060 2.06600 R20 2.06259 -0.00027 0.00000 -0.00088 -0.00088 2.06171 R21 2.06177 -0.00023 0.00000 -0.00040 -0.00040 2.06137 R22 2.06261 -0.00017 0.00000 -0.00044 -0.00044 2.06217 A1 2.15351 -0.00025 0.00000 -0.00332 -0.00332 2.15018 A2 2.00477 0.00023 0.00000 0.00133 0.00133 2.00610 A3 2.12468 0.00002 0.00000 0.00192 0.00192 2.12660 A4 2.17730 -0.00114 0.00000 -0.00707 -0.00741 2.16989 A5 2.00141 0.00287 0.00000 0.02613 0.02585 2.02726 A6 2.03822 -0.00119 0.00000 -0.00185 -0.00227 2.03595 A7 2.08473 0.00165 0.00000 0.00734 0.00706 2.09179 A8 2.09247 -0.00202 0.00000 -0.00836 -0.00865 2.08382 A9 2.10425 0.00047 0.00000 0.00331 0.00312 2.10737 A10 2.06082 -0.00027 0.00000 -0.00192 -0.00189 2.05894 A11 2.11776 0.00021 0.00000 -0.00012 -0.00014 2.11762 A12 2.10460 0.00006 0.00000 0.00205 0.00203 2.10663 A13 2.12084 -0.00017 0.00000 -0.00055 -0.00056 2.12029 A14 2.07418 0.00010 0.00000 0.00009 0.00010 2.07428 A15 2.08800 0.00007 0.00000 0.00050 0.00050 2.08851 A16 2.08808 0.00020 0.00000 0.00213 0.00209 2.09017 A17 2.09396 -0.00006 0.00000 -0.00032 -0.00031 2.09365 A18 2.10109 -0.00014 0.00000 -0.00176 -0.00175 2.09935 A19 2.09346 -0.00031 0.00000 -0.00302 -0.00303 2.09043 A20 2.10094 0.00013 0.00000 0.00030 0.00030 2.10125 A21 2.08878 0.00018 0.00000 0.00272 0.00273 2.09151 A22 2.09802 0.00011 0.00000 0.00076 0.00080 2.09881 A23 2.07946 -0.00017 0.00000 -0.00146 -0.00147 2.07798 A24 2.10566 0.00005 0.00000 0.00070 0.00068 2.10634 A25 1.93117 -0.00000 0.00000 0.00069 0.00069 1.93187 A26 1.95844 -0.00006 0.00000 -0.00079 -0.00079 1.95765 A27 1.94664 -0.00008 0.00000 -0.00107 -0.00107 1.94556 A28 1.86798 0.00010 0.00000 0.00190 0.00190 1.86988 A29 1.88304 0.00001 0.00000 0.00063 0.00063 1.88368 A30 1.87278 0.00003 0.00000 -0.00125 -0.00125 1.87153 A31 1.89469 0.00006 0.00000 0.00002 0.00002 1.89471 A32 1.89337 -0.00003 0.00000 0.00130 0.00130 1.89467 A33 1.98929 0.00009 0.00000 -0.00023 -0.00023 1.98906 A34 1.87589 -0.00003 0.00000 -0.00000 -0.00001 1.87588 A35 1.90019 -0.00010 0.00000 -0.00025 -0.00025 1.89994 A36 1.90719 0.00000 0.00000 -0.00082 -0.00082 1.90637 D1 -0.19265 0.00064 0.00000 0.03079 0.03102 -0.16163 D2 -2.93710 -0.00072 0.00000 -0.01889 -0.01911 -2.95621 D3 2.97171 0.00085 0.00000 0.03417 0.03439 3.00610 D4 0.22727 -0.00052 0.00000 -0.01551 -0.01574 0.21153 D5 2.06674 -0.00009 0.00000 -0.00132 -0.00132 2.06541 D6 -2.18303 -0.00011 0.00000 -0.00061 -0.00061 -2.18364 D7 -0.05414 -0.00007 0.00000 -0.00086 -0.00087 -0.05500 D8 -1.05250 0.00011 0.00000 0.00207 0.00207 -1.05042 D9 0.98092 0.00009 0.00000 0.00278 0.00278 0.98371 D10 3.10982 0.00013 0.00000 0.00253 0.00253 3.11234 D11 -2.04204 -0.00330 0.00000 0.00000 0.00001 -2.04203 D12 1.03674 -0.00146 0.00000 0.04163 0.04163 1.07838 D13 0.69489 -0.00109 0.00000 0.05627 0.05609 0.75098 D14 -2.50951 0.00076 0.00000 0.09790 0.09772 -2.41179 D15 3.12649 0.00096 0.00000 0.02193 0.02216 -3.13453 D16 -0.01843 0.00102 0.00000 0.02503 0.02523 0.00680 D17 0.04815 -0.00080 0.00000 -0.01956 -0.01961 0.02853 D18 -3.09678 -0.00075 0.00000 -0.01646 -0.01654 -3.11332 D19 -3.11224 -0.00103 0.00000 -0.02126 -0.02112 -3.13335 D20 0.01920 -0.00108 0.00000 -0.02121 -0.02110 -0.00191 D21 -0.03417 0.00088 0.00000 0.02099 0.02103 -0.01314 D22 3.09727 0.00083 0.00000 0.02104 0.02104 3.11831 D23 -0.03180 0.00025 0.00000 0.00766 0.00769 -0.02411 D24 3.12885 0.00021 0.00000 0.00467 0.00467 3.13352 D25 3.11310 0.00020 0.00000 0.00459 0.00464 3.11774 D26 -0.00944 0.00015 0.00000 0.00160 0.00162 -0.00782 D27 3.05695 -0.00004 0.00000 -0.01379 -0.01378 3.04317 D28 -1.14120 0.00004 0.00000 -0.01143 -0.01142 -1.15262 D29 0.96069 -0.00001 0.00000 -0.01434 -0.01433 0.94636 D30 -0.08805 0.00001 0.00000 -0.01062 -0.01063 -0.09868 D31 1.99698 0.00010 0.00000 -0.00826 -0.00827 1.98871 D32 -2.18432 0.00005 0.00000 -0.01117 -0.01118 -2.19550 D33 0.00106 0.00025 0.00000 0.00305 0.00302 0.00408 D34 -3.12951 -0.00004 0.00000 -0.00169 -0.00171 -3.13122 D35 3.12345 0.00030 0.00000 0.00605 0.00606 3.12951 D36 -0.00712 0.00001 0.00000 0.00132 0.00133 -0.00579 D37 0.01408 -0.00018 0.00000 -0.00195 -0.00197 0.01212 D38 -3.12694 -0.00031 0.00000 -0.00461 -0.00459 -3.13152 D39 -3.13858 0.00010 0.00000 0.00281 0.00279 -3.13579 D40 0.00359 -0.00002 0.00000 0.00015 0.00017 0.00376 D41 0.00240 -0.00038 0.00000 -0.01003 -0.01000 -0.00760 D42 -3.12888 -0.00033 0.00000 -0.01007 -0.01000 -3.13888 D43 -3.13976 -0.00025 0.00000 -0.00739 -0.00739 3.13603 D44 0.01214 -0.00020 0.00000 -0.00743 -0.00739 0.00475 Item Value Threshold Converged? Maximum Force 0.002319 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.153085 0.001800 NO RMS Displacement 0.032254 0.001200 NO Predicted change in Energy=-1.682685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834136 -0.042515 0.843887 2 7 0 0.470670 -0.487349 0.783898 3 6 0 1.402294 -0.391783 1.857746 4 6 0 2.559791 0.386943 1.710715 5 6 0 3.449502 0.445989 2.784036 6 6 0 3.192569 -0.218644 3.977106 7 6 0 2.028273 -0.966050 4.113763 8 6 0 1.137822 -1.054943 3.052791 9 1 0 0.226394 -1.630304 3.143818 10 1 0 1.813210 -1.480613 5.042343 11 1 0 3.895958 -0.148031 4.798049 12 1 0 4.352676 1.037713 2.683048 13 6 0 2.841290 1.139584 0.435513 14 1 0 3.729275 1.762573 0.544023 15 1 0 3.020332 0.466804 -0.410701 16 1 0 2.005805 1.789327 0.161537 17 8 0 -1.364065 0.327405 1.872428 18 6 0 -1.584502 -0.080279 -0.474959 19 1 0 -2.435432 -0.755141 -0.371125 20 1 0 -1.979370 0.916024 -0.678348 21 1 0 -0.977313 -0.405847 -1.321221 22 1 0 0.856047 -0.610865 -0.139493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379853 0.000000 3 C 2.480225 1.424852 0.000000 4 C 3.529103 2.446998 1.402794 0.000000 5 C 4.727829 3.707440 2.398111 1.395382 0.000000 6 C 5.105138 4.204463 2.779703 2.429747 1.389664 7 C 4.442791 3.707193 2.410653 2.808512 2.404562 8 C 3.129359 2.432104 1.392070 2.429444 2.769276 9 H 2.989227 2.633484 2.137909 3.401149 3.850826 10 H 5.167553 4.574203 3.390584 3.891644 3.389572 11 H 6.166062 5.287829 3.863051 3.406343 2.146726 12 H 5.608246 4.582854 3.380730 2.140881 1.084463 13 C 3.882381 2.896225 2.537428 1.507266 2.523204 14 H 4.916603 3.967140 3.432486 2.149703 2.613298 15 H 4.085379 2.972920 2.915660 2.172298 3.223502 16 H 3.447682 2.815533 2.828178 2.161836 3.281207 17 O 1.214728 2.283632 2.858354 3.927639 4.900564 18 C 1.517837 2.444209 3.802564 4.708570 6.019900 19 H 2.132660 3.138666 4.452868 5.530883 6.784556 20 H 2.132500 3.179672 4.424678 5.156697 6.456135 21 H 2.200045 2.556330 3.970964 4.725702 6.097168 22 H 2.036363 1.008178 2.082149 2.705852 4.048453 6 7 8 9 10 6 C 0.000000 7 C 1.390279 0.000000 8 C 2.403276 1.387972 0.000000 9 H 3.389004 2.151464 1.081679 0.000000 10 H 2.151727 1.083184 2.143749 2.478868 0.000000 11 H 1.083370 2.150732 3.387584 4.289442 2.484612 12 H 2.144497 3.385980 3.853726 4.935264 4.284522 13 C 3.809338 4.315578 3.816791 4.673850 5.398635 14 H 3.999917 4.804356 4.576892 5.526367 5.867235 15 H 4.444362 4.848508 4.225557 4.983830 5.914834 16 H 4.472016 4.817956 4.147604 4.873826 5.878084 17 O 5.048837 4.266681 3.092504 2.824644 4.838633 18 C 6.531495 5.907038 4.561364 4.333297 6.629178 19 H 7.132274 6.331143 4.957947 4.495114 6.919747 20 H 7.050508 6.524395 5.246236 5.094912 7.270064 21 H 6.745015 6.235898 4.901745 4.783803 7.031151 22 H 4.749690 4.426111 3.235318 3.495118 5.340791 11 12 13 14 15 11 H 0.000000 12 H 2.467349 0.000000 13 C 4.669261 2.710365 0.000000 14 H 4.666362 2.342964 1.090141 0.000000 15 H 5.317501 3.416483 1.095795 1.758725 0.000000 16 H 5.368732 3.525727 1.093281 1.765606 1.762325 17 O 6.037644 5.817455 4.517673 5.455868 4.945205 18 C 7.605566 6.817110 4.680241 5.715825 4.637664 19 H 8.196063 7.656417 5.664313 6.721607 5.591071 20 H 8.102013 7.169979 4.952718 5.899107 5.026972 21 H 7.826922 6.821057 4.478415 5.507555 4.191866 22 H 5.816752 4.786540 2.708486 3.788911 2.432911 16 17 18 19 20 16 H 0.000000 17 O 4.052208 0.000000 18 C 4.097665 2.392702 0.000000 19 H 5.146128 2.711690 1.091010 0.000000 20 H 4.165294 2.689150 1.090829 1.759310 0.000000 21 H 3.989531 3.299489 1.091252 1.775048 1.778973 22 H 2.678337 3.139598 2.519987 3.302772 3.265171 21 22 21 H 0.000000 22 H 2.190827 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0708447 0.7713786 0.6052186 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.5409143997 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.12D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.004979 0.031500 -0.004590 Rot= 0.999997 0.000317 0.000204 0.002591 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726186694 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326732 -0.002273354 0.000916475 2 7 0.001343618 0.002637574 -0.001788530 3 6 -0.002047242 0.001562447 0.001643677 4 6 0.000953061 -0.001740290 -0.000819149 5 6 0.000087244 -0.000070694 -0.000111873 6 6 -0.000158489 0.000005239 0.000091125 7 6 0.000192649 0.000089582 -0.000001521 8 6 -0.000032831 -0.000253538 0.000141548 9 1 0.000036124 0.000080046 -0.000023407 10 1 -0.000001458 -0.000050622 -0.000033581 11 1 0.000046082 0.000048970 -0.000022482 12 1 0.000004010 -0.000007258 0.000070525 13 6 0.000026296 0.000098962 -0.000095347 14 1 0.000040779 -0.000048451 0.000012939 15 1 0.000010619 -0.000004950 0.000046125 16 1 -0.000010219 -0.000054606 0.000069050 17 8 -0.000039094 0.000041305 -0.000070660 18 6 -0.000077181 0.000135198 -0.000285600 19 1 -0.000047784 -0.000021171 0.000004908 20 1 -0.000001323 -0.000063119 0.000090286 21 1 0.000015458 -0.000042948 0.000069496 22 1 -0.000013585 -0.000068322 0.000095996 ------------------------------------------------------------------- Cartesian Forces: Max 0.002637574 RMS 0.000700787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002314067 RMS 0.000345981 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 28 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.70D-04 DEPred=-1.68D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.1730D+00 4.5573D-01 Trust test= 1.01D+00 RLast= 1.52D-01 DXMaxT set to 6.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00216 0.00527 0.01401 0.01665 Eigenvalues --- 0.01891 0.02010 0.02110 0.02195 0.02267 Eigenvalues --- 0.02313 0.02358 0.02557 0.04314 0.05975 Eigenvalues --- 0.06083 0.06369 0.06743 0.12501 0.12756 Eigenvalues --- 0.14547 0.14779 0.15213 0.15609 0.15714 Eigenvalues --- 0.15758 0.15848 0.16145 0.16513 0.19276 Eigenvalues --- 0.20884 0.21475 0.22321 0.23047 0.23609 Eigenvalues --- 0.24276 0.27261 0.30709 0.32731 0.33373 Eigenvalues --- 0.33719 0.34160 0.34498 0.34682 0.34885 Eigenvalues --- 0.35448 0.35597 0.35622 0.35706 0.36377 Eigenvalues --- 0.39568 0.41712 0.43168 0.46742 0.46926 Eigenvalues --- 0.47260 0.47841 0.49638 0.893131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.45301850D-06 EMin= 1.40658483D-04 Quartic linear search produced a step of 0.04754. Iteration 1 RMS(Cart)= 0.00475222 RMS(Int)= 0.00001686 Iteration 2 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000641 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60754 -0.00024 0.00001 -0.00107 -0.00106 2.60649 R2 2.29550 -0.00003 -0.00004 0.00015 0.00011 2.29561 R3 2.86830 0.00016 -0.00004 0.00064 0.00060 2.86890 R4 2.69258 0.00015 0.00027 0.00017 0.00043 2.69301 R5 1.90518 -0.00008 0.00004 -0.00021 -0.00016 1.90502 R6 2.65090 0.00001 -0.00012 0.00002 -0.00009 2.65081 R7 2.63063 0.00017 -0.00012 0.00042 0.00030 2.63093 R8 2.63689 0.00002 0.00003 0.00009 0.00013 2.63701 R9 2.84832 -0.00002 -0.00003 -0.00005 -0.00008 2.84824 R10 2.62608 -0.00002 0.00001 -0.00007 -0.00006 2.62603 R11 2.04934 -0.00001 -0.00001 -0.00003 -0.00004 2.04930 R12 2.62725 -0.00009 0.00003 -0.00021 -0.00018 2.62707 R13 2.04727 0.00002 -0.00000 0.00006 0.00006 2.04733 R14 2.62289 0.00008 -0.00001 0.00012 0.00011 2.62300 R15 2.04692 -0.00000 -0.00000 -0.00001 -0.00001 2.04691 R16 2.04408 -0.00008 0.00007 -0.00015 -0.00008 2.04400 R17 2.06007 0.00001 -0.00000 0.00001 0.00001 2.06008 R18 2.07075 -0.00003 -0.00003 -0.00004 -0.00007 2.07069 R19 2.06600 -0.00004 -0.00003 -0.00012 -0.00015 2.06585 R20 2.06171 0.00005 -0.00004 0.00035 0.00031 2.06201 R21 2.06137 -0.00007 -0.00002 -0.00034 -0.00036 2.06101 R22 2.06217 -0.00003 -0.00002 -0.00008 -0.00010 2.06206 A1 2.15018 0.00009 -0.00016 0.00020 0.00004 2.15022 A2 2.00610 -0.00000 0.00006 0.00020 0.00026 2.00636 A3 2.12660 -0.00009 0.00009 -0.00039 -0.00029 2.12631 A4 2.16989 0.00030 -0.00035 0.00127 0.00089 2.17077 A5 2.02726 0.00029 0.00123 0.00025 0.00146 2.02872 A6 2.03595 -0.00020 -0.00011 0.00046 0.00031 2.03626 A7 2.09179 -0.00012 0.00034 -0.00051 -0.00019 2.09161 A8 2.08382 0.00018 -0.00041 0.00069 0.00026 2.08409 A9 2.10737 -0.00005 0.00015 -0.00017 -0.00003 2.10734 A10 2.05894 0.00002 -0.00009 0.00005 -0.00004 2.05890 A11 2.11762 0.00006 -0.00001 0.00030 0.00029 2.11791 A12 2.10663 -0.00009 0.00010 -0.00035 -0.00026 2.10637 A13 2.12029 0.00003 -0.00003 0.00009 0.00007 2.12035 A14 2.07428 0.00006 0.00000 0.00036 0.00036 2.07465 A15 2.08851 -0.00008 0.00002 -0.00047 -0.00044 2.08806 A16 2.09017 0.00001 0.00010 -0.00006 0.00004 2.09021 A17 2.09365 -0.00007 -0.00001 -0.00045 -0.00047 2.09318 A18 2.09935 0.00007 -0.00008 0.00052 0.00044 2.09978 A19 2.09043 0.00003 -0.00014 0.00015 0.00001 2.09044 A20 2.10125 0.00001 0.00001 0.00021 0.00022 2.10147 A21 2.09151 -0.00005 0.00013 -0.00036 -0.00023 2.09128 A22 2.09881 -0.00003 0.00004 -0.00007 -0.00003 2.09878 A23 2.07798 -0.00002 -0.00007 -0.00026 -0.00033 2.07765 A24 2.10634 0.00005 0.00003 0.00032 0.00036 2.10670 A25 1.93187 -0.00002 0.00003 -0.00008 -0.00004 1.93183 A26 1.95765 -0.00003 -0.00004 -0.00003 -0.00007 1.95758 A27 1.94556 -0.00009 -0.00005 -0.00051 -0.00056 1.94500 A28 1.86988 0.00001 0.00009 -0.00030 -0.00021 1.86967 A29 1.88368 0.00008 0.00003 0.00077 0.00080 1.88448 A30 1.87153 0.00006 -0.00006 0.00019 0.00013 1.87167 A31 1.89471 0.00002 0.00000 -0.00003 -0.00002 1.89468 A32 1.89467 -0.00006 0.00006 -0.00040 -0.00033 1.89433 A33 1.98906 -0.00006 -0.00001 -0.00032 -0.00033 1.98873 A34 1.87588 -0.00000 -0.00000 -0.00022 -0.00022 1.87567 A35 1.89994 0.00002 -0.00001 -0.00014 -0.00016 1.89979 A36 1.90637 0.00010 -0.00004 0.00109 0.00106 1.90743 D1 -0.16163 0.00065 0.00147 0.00497 0.00646 -0.15518 D2 -2.95621 -0.00060 -0.00091 -0.00173 -0.00265 -2.95886 D3 3.00610 0.00063 0.00163 0.00458 0.00623 3.01234 D4 0.21153 -0.00062 -0.00075 -0.00211 -0.00288 0.20865 D5 2.06541 0.00002 -0.00006 -0.01046 -0.01052 2.05489 D6 -2.18364 -0.00001 -0.00003 -0.01095 -0.01098 -2.19462 D7 -0.05500 0.00003 -0.00004 -0.01005 -0.01009 -0.06509 D8 -1.05042 -0.00001 0.00010 -0.01085 -0.01075 -1.06118 D9 0.98371 -0.00003 0.00013 -0.01134 -0.01120 0.97250 D10 3.11234 0.00000 0.00012 -0.01043 -0.01031 3.10203 D11 -2.04203 -0.00231 0.00000 0.00000 -0.00000 -2.04203 D12 1.07838 -0.00148 0.00198 0.00062 0.00259 1.08097 D13 0.75098 -0.00097 0.00267 0.00669 0.00935 0.76033 D14 -2.41179 -0.00013 0.00465 0.00731 0.01194 -2.39985 D15 -3.13453 0.00047 0.00105 0.00089 0.00196 -3.13258 D16 0.00680 0.00049 0.00120 0.00038 0.00159 0.00839 D17 0.02853 -0.00038 -0.00093 0.00026 -0.00068 0.02786 D18 -3.11332 -0.00036 -0.00079 -0.00025 -0.00104 -3.11436 D19 -3.13335 -0.00045 -0.00100 -0.00065 -0.00164 -3.13500 D20 -0.00191 -0.00051 -0.00100 -0.00159 -0.00259 -0.00449 D21 -0.01314 0.00039 0.00100 -0.00003 0.00097 -0.01216 D22 3.11831 0.00033 0.00100 -0.00097 0.00003 3.11834 D23 -0.02411 0.00012 0.00037 -0.00100 -0.00063 -0.02474 D24 3.13352 0.00010 0.00022 0.00019 0.00042 3.13393 D25 3.11774 0.00011 0.00022 -0.00049 -0.00027 3.11747 D26 -0.00782 0.00009 0.00008 0.00070 0.00078 -0.00704 D27 3.04317 0.00002 -0.00065 0.00255 0.00190 3.04507 D28 -1.15262 -0.00001 -0.00054 0.00210 0.00156 -1.15107 D29 0.94636 -0.00001 -0.00068 0.00197 0.00129 0.94764 D30 -0.09868 0.00003 -0.00051 0.00203 0.00152 -0.09716 D31 1.98871 0.00001 -0.00039 0.00158 0.00118 1.98989 D32 -2.19550 0.00001 -0.00053 0.00144 0.00091 -2.19459 D33 0.00408 0.00012 0.00014 0.00150 0.00164 0.00573 D34 -3.13122 -0.00001 -0.00008 0.00055 0.00047 -3.13075 D35 3.12951 0.00014 0.00029 0.00030 0.00059 3.13011 D36 -0.00579 0.00001 0.00006 -0.00064 -0.00058 -0.00637 D37 0.01212 -0.00011 -0.00009 -0.00124 -0.00133 0.01079 D38 -3.13152 -0.00017 -0.00022 -0.00163 -0.00185 -3.13337 D39 -3.13579 0.00002 0.00013 -0.00029 -0.00016 -3.13594 D40 0.00376 -0.00004 0.00001 -0.00068 -0.00067 0.00309 D41 -0.00760 -0.00014 -0.00048 0.00052 0.00004 -0.00756 D42 -3.13888 -0.00008 -0.00048 0.00148 0.00101 -3.13787 D43 3.13603 -0.00009 -0.00035 0.00090 0.00055 3.13658 D44 0.00475 -0.00003 -0.00035 0.00187 0.00152 0.00627 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.023559 0.001800 NO RMS Displacement 0.004751 0.001200 NO Predicted change in Energy=-2.129622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833934 -0.037489 0.842170 2 7 0 0.469915 -0.483646 0.784114 3 6 0 1.401355 -0.388937 1.858500 4 6 0 2.559906 0.388122 1.711411 5 6 0 3.450574 0.444566 2.784165 6 6 0 3.193241 -0.220354 3.976954 7 6 0 2.028574 -0.967046 4.113372 8 6 0 1.137212 -1.053716 3.052902 9 1 0 0.224921 -1.627661 3.143722 10 1 0 1.813855 -1.483295 5.041087 11 1 0 3.897528 -0.151084 4.797281 12 1 0 4.354500 1.035189 2.683658 13 6 0 2.842159 1.141493 0.436858 14 1 0 3.732304 1.761459 0.545058 15 1 0 3.018242 0.469200 -0.410318 16 1 0 2.007919 1.793592 0.165013 17 8 0 -1.362738 0.339872 1.868654 18 6 0 -1.585841 -0.083132 -0.475914 19 1 0 -2.431169 -0.764946 -0.370060 20 1 0 -1.989339 0.909463 -0.679478 21 1 0 -0.976955 -0.405211 -1.322220 22 1 0 0.854860 -0.616440 -0.138076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379293 0.000000 3 C 2.480515 1.425081 0.000000 4 C 3.529146 2.447024 1.402746 0.000000 5 C 4.728713 3.707575 2.398099 1.395448 0.000000 6 C 5.106706 4.204766 2.779771 2.429823 1.389634 7 C 4.445085 3.707702 2.410821 2.808595 2.404479 8 C 3.131368 2.432625 1.392227 2.429517 2.769243 9 H 2.991147 2.633732 2.137809 3.401037 3.850745 10 H 5.170303 4.574636 3.390668 3.891726 3.389571 11 H 6.167863 5.288160 3.863145 3.406254 2.146439 12 H 5.609060 4.583135 3.380841 2.141150 1.084444 13 C 3.881744 2.896412 2.537558 1.507222 2.523039 14 H 4.916810 3.967471 3.432587 2.149639 2.612887 15 H 4.082244 2.971288 2.915177 2.172184 3.223700 16 H 3.447830 2.816834 2.828295 2.161338 3.280409 17 O 1.214785 2.283205 2.858579 3.926091 4.900723 18 C 1.518155 2.444221 3.803465 4.711019 6.022629 19 H 2.133040 3.134890 4.449281 5.529279 6.782843 20 H 2.132392 3.182889 4.429897 5.165635 6.465726 21 H 2.200059 2.556604 3.971600 4.726699 6.098158 22 H 2.036686 1.008092 2.082481 2.708677 4.050056 6 7 8 9 10 6 C 0.000000 7 C 1.390183 0.000000 8 C 2.403252 1.388032 0.000000 9 H 3.389058 2.151696 1.081636 0.000000 10 H 2.151768 1.083177 2.143656 2.479021 0.000000 11 H 1.083399 2.150934 3.387764 4.289823 2.485140 12 H 2.144183 3.385699 3.853674 4.935164 4.284286 13 C 3.809221 4.315624 3.816997 4.673891 5.398689 14 H 3.999510 4.804196 4.577006 5.526384 5.867124 15 H 4.444578 4.848300 4.225096 4.983038 5.914440 16 H 4.471226 4.817788 4.147914 4.874091 5.878073 17 O 5.051309 4.271742 3.097463 2.831544 4.845513 18 C 6.533490 5.908201 4.561753 4.331997 6.629908 19 H 7.129313 6.327030 4.953121 4.488403 6.914967 20 H 7.058186 6.529649 5.249767 5.094782 7.274231 21 H 6.745810 6.236547 4.902239 4.783673 7.031540 22 H 4.749566 4.424402 3.233151 3.491359 5.338055 11 12 13 14 15 11 H 0.000000 12 H 2.466468 0.000000 13 C 4.668816 2.710459 0.000000 14 H 4.665460 2.342692 1.090148 0.000000 15 H 5.317611 3.417400 1.095761 1.758568 0.000000 16 H 5.367522 3.524938 1.093201 1.766060 1.762320 17 O 6.040553 5.816743 4.513733 5.452730 4.939982 18 C 7.607795 6.820644 4.684020 5.720801 4.637559 19 H 8.193330 7.655781 5.665123 6.723731 5.587559 20 H 8.110170 7.181280 4.964214 5.912917 5.034099 21 H 7.827737 6.822479 4.480210 5.509838 4.190198 22 H 5.816539 4.789315 2.714818 3.794833 2.435765 16 17 18 19 20 16 H 0.000000 17 O 4.046854 0.000000 18 C 4.104631 2.392845 0.000000 19 H 5.151497 2.715513 1.091171 0.000000 20 H 4.180063 2.685152 1.090639 1.759147 0.000000 21 H 3.994505 3.299342 1.091197 1.775037 1.779441 22 H 2.688803 3.139942 2.521027 3.297553 3.272762 21 22 21 H 0.000000 22 H 2.191429 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0719074 0.7705754 0.6051368 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.4890223475 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.12D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000672 0.004317 -0.000911 Rot= 1.000000 0.000147 0.000061 0.000486 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726189220 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000570283 -0.002115625 0.000806584 2 7 0.001526310 0.002472208 -0.001630177 3 6 -0.001982194 0.001429438 0.001618393 4 6 0.001042754 -0.001757981 -0.000766903 5 6 -0.000011331 0.000035095 -0.000044263 6 6 -0.000020458 -0.000047525 0.000022142 7 6 0.000043153 0.000022901 0.000001865 8 6 -0.000005004 -0.000037919 0.000029036 9 1 0.000027084 0.000007262 -0.000000731 10 1 -0.000007142 -0.000008618 -0.000001910 11 1 0.000004724 0.000013312 -0.000007833 12 1 0.000005728 -0.000000181 0.000019684 13 6 0.000017481 0.000028421 -0.000083877 14 1 -0.000000270 -0.000008495 0.000019599 15 1 -0.000011769 -0.000009502 0.000030142 16 1 -0.000001721 -0.000008849 0.000019007 17 8 -0.000034338 0.000006367 -0.000009047 18 6 -0.000033349 0.000026717 -0.000070702 19 1 0.000022087 -0.000003655 0.000005803 20 1 0.000009643 0.000003500 0.000020744 21 1 0.000001129 -0.000015663 0.000007244 22 1 -0.000022235 -0.000031208 0.000015201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472208 RMS 0.000673551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002254815 RMS 0.000332541 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 28 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.53D-06 DEPred=-2.13D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 1.1730D+00 9.7985D-02 Trust test= 1.19D+00 RLast= 3.27D-02 DXMaxT set to 6.97D-01 ITU= 1 1 0 Eigenvalues --- 0.00014 0.00216 0.00443 0.01460 0.01660 Eigenvalues --- 0.01860 0.01963 0.02109 0.02202 0.02268 Eigenvalues --- 0.02339 0.02393 0.02575 0.04306 0.05942 Eigenvalues --- 0.06082 0.06374 0.06748 0.12372 0.12930 Eigenvalues --- 0.14451 0.14709 0.15102 0.15622 0.15719 Eigenvalues --- 0.15763 0.15843 0.16117 0.16495 0.19341 Eigenvalues --- 0.20868 0.21377 0.22413 0.23034 0.23452 Eigenvalues --- 0.24382 0.26423 0.30659 0.32729 0.33351 Eigenvalues --- 0.33787 0.34197 0.34489 0.34675 0.34896 Eigenvalues --- 0.35463 0.35601 0.35613 0.35708 0.36358 Eigenvalues --- 0.39077 0.41691 0.42952 0.46638 0.46896 Eigenvalues --- 0.47270 0.47712 0.49281 0.893401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.71148665D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90991 0.09009 Iteration 1 RMS(Cart)= 0.00171760 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60649 -0.00008 0.00010 -0.00050 -0.00041 2.60608 R2 2.29561 0.00001 -0.00001 0.00006 0.00005 2.29567 R3 2.86890 0.00003 -0.00005 0.00031 0.00026 2.86915 R4 2.69301 0.00003 -0.00004 0.00009 0.00006 2.69307 R5 1.90502 -0.00002 0.00001 -0.00008 -0.00006 1.90496 R6 2.65081 -0.00002 0.00001 -0.00002 -0.00001 2.65080 R7 2.63093 0.00003 -0.00003 0.00008 0.00005 2.63098 R8 2.63701 -0.00001 -0.00001 -0.00004 -0.00005 2.63697 R9 2.84824 0.00001 0.00001 0.00004 0.00005 2.84829 R10 2.62603 0.00002 0.00001 0.00007 0.00008 2.62610 R11 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 R12 2.62707 -0.00002 0.00002 -0.00011 -0.00010 2.62697 R13 2.04733 -0.00000 -0.00000 0.00000 -0.00000 2.04733 R14 2.62300 0.00002 -0.00001 0.00006 0.00005 2.62305 R15 2.04691 0.00000 0.00000 0.00002 0.00002 2.04692 R16 2.04400 -0.00003 0.00001 -0.00005 -0.00004 2.04395 R17 2.06008 -0.00000 -0.00000 -0.00002 -0.00002 2.06006 R18 2.07069 -0.00002 0.00001 -0.00007 -0.00007 2.07062 R19 2.06585 -0.00001 0.00001 -0.00004 -0.00003 2.06582 R20 2.06201 -0.00001 -0.00003 -0.00004 -0.00007 2.06194 R21 2.06101 -0.00000 0.00003 -0.00004 -0.00000 2.06101 R22 2.06206 -0.00000 0.00001 -0.00002 -0.00001 2.06205 A1 2.15022 0.00006 -0.00000 0.00013 0.00013 2.15036 A2 2.00636 -0.00004 -0.00002 -0.00001 -0.00003 2.00632 A3 2.12631 -0.00002 0.00003 -0.00011 -0.00008 2.12622 A4 2.17077 0.00018 -0.00008 0.00049 0.00041 2.17118 A5 2.02872 0.00029 -0.00013 0.00054 0.00040 2.02912 A6 2.03626 -0.00012 -0.00003 0.00029 0.00026 2.03652 A7 2.09161 -0.00012 0.00002 -0.00041 -0.00039 2.09122 A8 2.08409 0.00012 -0.00002 0.00041 0.00038 2.08447 A9 2.10734 0.00001 0.00000 0.00002 0.00002 2.10736 A10 2.05890 0.00001 0.00000 0.00001 0.00001 2.05891 A11 2.11791 -0.00001 -0.00003 0.00002 -0.00001 2.11791 A12 2.10637 0.00000 0.00002 -0.00003 -0.00001 2.10637 A13 2.12035 -0.00000 -0.00001 -0.00001 -0.00002 2.12033 A14 2.07465 0.00002 -0.00003 0.00022 0.00019 2.07483 A15 2.08806 -0.00002 0.00004 -0.00020 -0.00016 2.08790 A16 2.09021 0.00001 -0.00000 0.00003 0.00003 2.09024 A17 2.09318 -0.00002 0.00004 -0.00022 -0.00017 2.09301 A18 2.09978 0.00001 -0.00004 0.00018 0.00014 2.09992 A19 2.09044 0.00000 -0.00000 0.00001 0.00001 2.09045 A20 2.10147 0.00001 -0.00002 0.00014 0.00012 2.10159 A21 2.09128 -0.00001 0.00002 -0.00015 -0.00013 2.09115 A22 2.09878 -0.00002 0.00000 -0.00004 -0.00004 2.09875 A23 2.07765 0.00001 0.00003 -0.00006 -0.00003 2.07762 A24 2.10670 0.00000 -0.00003 0.00010 0.00007 2.10677 A25 1.93183 -0.00002 0.00000 -0.00011 -0.00010 1.93172 A26 1.95758 -0.00003 0.00001 -0.00021 -0.00020 1.95738 A27 1.94500 -0.00002 0.00005 -0.00018 -0.00012 1.94488 A28 1.86967 0.00003 0.00002 0.00016 0.00018 1.86984 A29 1.88448 0.00002 -0.00007 0.00029 0.00022 1.88469 A30 1.87167 0.00002 -0.00001 0.00008 0.00007 1.87173 A31 1.89468 -0.00002 0.00000 -0.00016 -0.00015 1.89453 A32 1.89433 -0.00002 0.00003 -0.00025 -0.00022 1.89412 A33 1.98873 -0.00000 0.00003 -0.00009 -0.00006 1.98868 A34 1.87567 0.00002 0.00002 0.00013 0.00015 1.87582 A35 1.89979 0.00000 0.00001 0.00010 0.00011 1.89990 A36 1.90743 0.00002 -0.00010 0.00027 0.00018 1.90760 D1 -0.15518 0.00059 -0.00058 0.00173 0.00115 -0.15403 D2 -2.95886 -0.00061 0.00024 -0.00286 -0.00262 -2.96149 D3 3.01234 0.00059 -0.00056 0.00104 0.00048 3.01282 D4 0.20865 -0.00061 0.00026 -0.00354 -0.00329 0.20536 D5 2.05489 -0.00000 0.00095 0.00298 0.00392 2.05881 D6 -2.19462 0.00000 0.00099 0.00292 0.00390 -2.19071 D7 -0.06509 0.00001 0.00091 0.00303 0.00393 -0.06116 D8 -1.06118 -0.00001 0.00097 0.00230 0.00327 -1.05791 D9 0.97250 -0.00000 0.00101 0.00224 0.00325 0.97575 D10 3.10203 0.00000 0.00093 0.00235 0.00328 3.10531 D11 -2.04203 -0.00225 0.00000 0.00000 -0.00000 -2.04203 D12 1.08097 -0.00149 -0.00023 0.00106 0.00082 1.08180 D13 0.76033 -0.00098 -0.00084 0.00465 0.00381 0.76414 D14 -2.39985 -0.00021 -0.00108 0.00571 0.00463 -2.39522 D15 -3.13258 0.00042 -0.00018 0.00033 0.00015 -3.13243 D16 0.00839 0.00045 -0.00014 0.00032 0.00017 0.00857 D17 0.02786 -0.00036 0.00006 -0.00075 -0.00069 0.02716 D18 -3.11436 -0.00033 0.00009 -0.00076 -0.00067 -3.11503 D19 -3.13500 -0.00041 0.00015 -0.00058 -0.00044 -3.13543 D20 -0.00449 -0.00046 0.00023 -0.00063 -0.00039 -0.00489 D21 -0.01216 0.00036 -0.00009 0.00048 0.00039 -0.01177 D22 3.11834 0.00032 -0.00000 0.00044 0.00044 3.11878 D23 -0.02474 0.00015 0.00006 0.00052 0.00058 -0.02416 D24 3.13393 0.00009 -0.00004 0.00043 0.00039 3.13432 D25 3.11747 0.00012 0.00002 0.00053 0.00056 3.11803 D26 -0.00704 0.00007 -0.00007 0.00044 0.00037 -0.00667 D27 3.04507 -0.00001 -0.00017 0.00080 0.00063 3.04570 D28 -1.15107 -0.00001 -0.00014 0.00079 0.00065 -1.15042 D29 0.94764 -0.00001 -0.00012 0.00062 0.00050 0.94815 D30 -0.09716 0.00002 -0.00014 0.00079 0.00065 -0.09651 D31 1.98989 0.00002 -0.00011 0.00078 0.00067 1.99056 D32 -2.19459 0.00001 -0.00008 0.00061 0.00053 -2.19406 D33 0.00573 0.00007 -0.00015 -0.00002 -0.00016 0.00556 D34 -3.13075 -0.00002 -0.00004 -0.00003 -0.00008 -3.13083 D35 3.13011 0.00012 -0.00005 0.00008 0.00003 3.13014 D36 -0.00637 0.00003 0.00005 0.00007 0.00012 -0.00625 D37 0.01079 -0.00007 0.00012 -0.00027 -0.00015 0.01063 D38 -3.13337 -0.00012 0.00017 -0.00044 -0.00027 -3.13364 D39 -3.13594 0.00002 0.00001 -0.00026 -0.00024 -3.13618 D40 0.00309 -0.00003 0.00006 -0.00042 -0.00036 0.00273 D41 -0.00756 -0.00014 -0.00000 0.00004 0.00004 -0.00752 D42 -3.13787 -0.00010 -0.00009 0.00009 -0.00001 -3.13788 D43 3.13658 -0.00009 -0.00005 0.00021 0.00016 3.13674 D44 0.00627 -0.00005 -0.00014 0.00025 0.00011 0.00638 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.007941 0.001800 NO RMS Displacement 0.001717 0.001200 NO Predicted change in Energy=-2.871583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834022 -0.036980 0.841876 2 7 0 0.469677 -0.483000 0.784498 3 6 0 1.400980 -0.388520 1.859062 4 6 0 2.559463 0.388589 1.711752 5 6 0 3.450383 0.444996 2.784265 6 6 0 3.193670 -0.220596 3.976859 7 6 0 2.029357 -0.967730 4.113350 8 6 0 1.137527 -1.054082 3.053212 9 1 0 0.225473 -1.628360 3.144032 10 1 0 1.815166 -1.484735 5.040777 11 1 0 3.898281 -0.151300 4.796905 12 1 0 4.354136 1.035908 2.683889 13 6 0 2.841363 1.142097 0.437170 14 1 0 3.731881 1.761560 0.545093 15 1 0 3.016574 0.469739 -0.410091 16 1 0 2.007183 1.794520 0.165985 17 8 0 -1.363164 0.341456 1.867824 18 6 0 -1.585472 -0.083274 -0.476603 19 1 0 -2.433045 -0.762022 -0.369403 20 1 0 -1.985481 0.910242 -0.682535 21 1 0 -0.977188 -0.409414 -1.321777 22 1 0 0.854347 -0.619095 -0.137289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379077 0.000000 3 C 2.480620 1.425110 0.000000 4 C 3.528956 2.446768 1.402741 0.000000 5 C 4.728773 3.707405 2.398083 1.395422 0.000000 6 C 5.107263 4.204779 2.779749 2.429822 1.389675 7 C 4.446096 3.707940 2.410841 2.808610 2.404491 8 C 3.132332 2.432945 1.392255 2.429551 2.769272 9 H 2.992480 2.634176 2.137795 3.401032 3.850751 10 H 5.171552 4.574901 3.390655 3.891751 3.389637 11 H 6.168469 5.288172 3.863122 3.406183 2.146369 12 H 5.609018 4.582989 3.380897 2.141243 1.084445 13 C 3.881039 2.895941 2.537572 1.507249 2.523036 14 H 4.916329 3.967031 3.432558 2.149582 2.612751 15 H 4.080597 2.970091 2.914758 2.172039 3.223773 16 H 3.447269 2.816661 2.828366 2.161261 3.280157 17 O 1.214814 2.283118 2.858922 3.926014 4.901104 18 C 1.518291 2.444134 3.803603 4.710842 6.022637 19 H 2.133017 3.136102 4.450315 5.529942 6.783601 20 H 2.132351 3.181369 4.428839 5.163453 6.464037 21 H 2.200136 2.556409 3.971631 4.727262 6.098604 22 H 2.036715 1.008060 2.082640 2.709576 4.050576 6 7 8 9 10 6 C 0.000000 7 C 1.390131 0.000000 8 C 2.403237 1.388059 0.000000 9 H 3.389041 2.151745 1.081614 0.000000 10 H 2.151800 1.083186 2.143611 2.478990 0.000000 11 H 1.083399 2.150973 3.387808 4.289897 2.485335 12 H 2.144121 3.385635 3.853703 4.935172 4.284265 13 C 3.809259 4.315672 3.817058 4.673908 5.398752 14 H 3.999453 4.804172 4.577026 5.526385 5.867145 15 H 4.444464 4.847931 4.224608 4.982375 5.913993 16 H 4.471153 4.817905 4.148122 4.874358 5.878263 17 O 5.052591 4.273822 3.099376 2.834193 4.848132 18 C 6.533940 5.909054 4.562541 4.333106 6.630980 19 H 7.130432 6.328540 4.954653 4.490266 6.916622 20 H 7.057787 6.530407 5.250482 5.096610 7.275791 21 H 6.745906 6.236315 4.901851 4.782852 7.031048 22 H 4.749468 4.423814 3.232445 3.490152 5.337122 11 12 13 14 15 11 H 0.000000 12 H 2.466192 0.000000 13 C 4.668752 2.710628 0.000000 14 H 4.665257 2.342695 1.090139 0.000000 15 H 5.317509 3.417942 1.095725 1.758647 0.000000 16 H 5.367298 3.524702 1.093185 1.766180 1.762321 17 O 6.041948 5.816851 4.512853 5.452137 4.938366 18 C 7.608289 6.820573 4.683308 5.720272 4.635631 19 H 8.194475 7.656434 5.665299 6.723918 5.587240 20 H 8.109858 7.179091 4.960435 5.909317 5.028799 21 H 7.827840 6.823293 4.481340 5.511230 4.189775 22 H 5.816411 4.790261 2.716622 3.796494 2.436229 16 17 18 19 20 16 H 0.000000 17 O 4.045601 0.000000 18 C 4.104412 2.392938 0.000000 19 H 5.151521 2.714312 1.091133 0.000000 20 H 4.176517 2.686099 1.090637 1.759213 0.000000 21 H 3.997152 3.299444 1.091190 1.775069 1.779543 22 H 2.691940 3.140142 2.520903 3.298674 3.271205 21 22 21 H 0.000000 22 H 2.191232 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0722138 0.7703832 0.6051081 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.4763447997 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.12D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000016 0.000713 -0.000069 Rot= 1.000000 -0.000030 0.000013 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726189535 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000653421 -0.002073379 0.000754764 2 7 0.001537560 0.002376570 -0.001568650 3 6 -0.001921215 0.001395809 0.001589741 4 6 0.001045869 -0.001719372 -0.000751803 5 6 -0.000001447 0.000004468 -0.000005061 6 6 0.000006228 -0.000000366 -0.000001763 7 6 -0.000004012 -0.000010762 0.000005491 8 6 -0.000002704 0.000014259 -0.000019368 9 1 0.000008570 -0.000002303 0.000006802 10 1 0.000001097 0.000003719 0.000001144 11 1 -0.000002448 -0.000000946 0.000000689 12 1 0.000002413 -0.000001433 0.000001610 13 6 -0.000001941 0.000011917 -0.000032138 14 1 -0.000000971 -0.000000255 0.000006371 15 1 -0.000002747 -0.000003403 0.000010227 16 1 0.000003426 -0.000002303 0.000006348 17 8 -0.000009938 0.000002332 -0.000005890 18 6 0.000001589 0.000001542 0.000017413 19 1 0.000003529 -0.000000481 -0.000003685 20 1 0.000001105 0.000004419 -0.000003655 21 1 -0.000002447 0.000000873 -0.000003658 22 1 -0.000008095 -0.000000904 -0.000004931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002376570 RMS 0.000657743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002238830 RMS 0.000329357 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 28 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.14D-07 DEPred=-2.87D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.19D-02 DXMaxT set to 6.97D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00015 0.00216 0.00431 0.01432 0.01663 Eigenvalues --- 0.01897 0.01989 0.02099 0.02205 0.02271 Eigenvalues --- 0.02337 0.02391 0.02578 0.04299 0.05948 Eigenvalues --- 0.06080 0.06380 0.06759 0.12286 0.12805 Eigenvalues --- 0.14415 0.14811 0.15174 0.15622 0.15721 Eigenvalues --- 0.15779 0.15846 0.16066 0.16503 0.19367 Eigenvalues --- 0.20853 0.21144 0.22427 0.22907 0.23267 Eigenvalues --- 0.24266 0.25665 0.30742 0.32713 0.33262 Eigenvalues --- 0.33620 0.34201 0.34427 0.34682 0.34789 Eigenvalues --- 0.35403 0.35467 0.35614 0.35647 0.36361 Eigenvalues --- 0.37832 0.41946 0.42504 0.46595 0.46914 Eigenvalues --- 0.47295 0.47702 0.49262 0.893201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.94531693D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98165 0.05843 -0.04008 Iteration 1 RMS(Cart)= 0.00025010 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60608 -0.00001 -0.00004 -0.00003 -0.00006 2.60602 R2 2.29567 0.00000 0.00000 0.00001 0.00001 2.29568 R3 2.86915 -0.00001 0.00002 -0.00002 0.00000 2.86915 R4 2.69307 0.00003 0.00002 0.00003 0.00005 2.69312 R5 1.90496 0.00000 -0.00001 0.00000 -0.00000 1.90496 R6 2.65080 -0.00001 -0.00000 0.00001 0.00001 2.65080 R7 2.63098 -0.00001 0.00001 -0.00005 -0.00003 2.63095 R8 2.63697 -0.00000 0.00001 -0.00002 -0.00002 2.63695 R9 2.84829 0.00001 -0.00000 0.00005 0.00004 2.84833 R10 2.62610 0.00000 -0.00000 0.00002 0.00001 2.62612 R11 2.04930 0.00000 -0.00000 0.00000 0.00000 2.04931 R12 2.62697 0.00001 -0.00001 0.00000 -0.00000 2.62697 R13 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 R14 2.62305 0.00001 0.00000 0.00002 0.00002 2.62307 R15 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R16 2.04395 -0.00001 -0.00000 -0.00001 -0.00001 2.04394 R17 2.06006 -0.00000 0.00000 -0.00000 -0.00000 2.06006 R18 2.07062 -0.00001 -0.00000 -0.00002 -0.00002 2.07060 R19 2.06582 -0.00001 -0.00001 -0.00001 -0.00002 2.06580 R20 2.06194 -0.00000 0.00001 -0.00001 0.00000 2.06194 R21 2.06101 0.00000 -0.00001 0.00001 0.00000 2.06101 R22 2.06205 0.00000 -0.00000 0.00001 0.00000 2.06205 A1 2.15036 0.00002 -0.00000 0.00005 0.00005 2.15041 A2 2.00632 -0.00001 0.00001 -0.00001 0.00000 2.00632 A3 2.12622 -0.00001 -0.00001 -0.00004 -0.00005 2.12617 A4 2.17118 0.00014 0.00003 0.00010 0.00013 2.17131 A5 2.02912 0.00030 0.00005 -0.00010 -0.00005 2.02907 A6 2.03652 -0.00010 0.00001 0.00002 0.00003 2.03655 A7 2.09122 -0.00003 -0.00000 -0.00013 -0.00013 2.09109 A8 2.08447 0.00003 0.00000 0.00011 0.00012 2.08459 A9 2.10736 0.00001 -0.00000 0.00001 0.00001 2.10736 A10 2.05891 0.00000 -0.00000 0.00002 0.00002 2.05893 A11 2.11791 -0.00001 0.00001 -0.00004 -0.00003 2.11788 A12 2.10637 0.00001 -0.00001 0.00002 0.00001 2.10637 A13 2.12033 -0.00000 0.00000 -0.00002 -0.00002 2.12031 A14 2.07483 0.00000 0.00001 0.00003 0.00004 2.07487 A15 2.08790 0.00000 -0.00001 -0.00000 -0.00002 2.08788 A16 2.09024 0.00000 0.00000 0.00000 0.00000 2.09025 A17 2.09301 0.00000 -0.00002 0.00001 -0.00000 2.09301 A18 2.09992 -0.00000 0.00001 -0.00002 -0.00000 2.09992 A19 2.09045 -0.00000 0.00000 0.00001 0.00001 2.09045 A20 2.10159 -0.00000 0.00001 -0.00002 -0.00001 2.10158 A21 2.09115 0.00000 -0.00001 0.00001 0.00000 2.09115 A22 2.09875 -0.00001 -0.00000 -0.00001 -0.00001 2.09873 A23 2.07762 0.00001 -0.00001 0.00007 0.00006 2.07768 A24 2.10677 -0.00001 0.00001 -0.00006 -0.00005 2.10672 A25 1.93172 -0.00001 0.00000 -0.00004 -0.00004 1.93168 A26 1.95738 -0.00001 0.00000 -0.00007 -0.00006 1.95731 A27 1.94488 -0.00000 -0.00002 -0.00000 -0.00002 1.94486 A28 1.86984 0.00001 -0.00001 0.00006 0.00005 1.86989 A29 1.88469 0.00000 0.00003 0.00000 0.00003 1.88473 A30 1.87173 0.00001 0.00000 0.00005 0.00005 1.87179 A31 1.89453 0.00000 0.00000 0.00002 0.00002 1.89454 A32 1.89412 0.00000 -0.00001 -0.00001 -0.00002 1.89410 A33 1.98868 0.00000 -0.00001 0.00004 0.00003 1.98871 A34 1.87582 0.00000 -0.00001 0.00003 0.00002 1.87584 A35 1.89990 -0.00000 -0.00001 -0.00003 -0.00004 1.89985 A36 1.90760 -0.00000 0.00004 -0.00004 -0.00000 1.90760 D1 -0.15403 0.00059 0.00024 -0.00017 0.00007 -0.15396 D2 -2.96149 -0.00059 -0.00006 -0.00024 -0.00030 -2.96178 D3 3.01282 0.00059 0.00024 -0.00021 0.00003 3.01284 D4 0.20536 -0.00060 -0.00006 -0.00029 -0.00034 0.20502 D5 2.05881 -0.00000 -0.00049 -0.00003 -0.00053 2.05828 D6 -2.19071 0.00000 -0.00051 0.00000 -0.00051 -2.19122 D7 -0.06116 0.00000 -0.00048 -0.00003 -0.00051 -0.06166 D8 -1.05791 -0.00000 -0.00049 -0.00009 -0.00058 -1.05848 D9 0.97575 0.00000 -0.00051 -0.00005 -0.00056 0.97520 D10 3.10531 -0.00000 -0.00047 -0.00008 -0.00055 3.10475 D11 -2.04203 -0.00224 0.00000 0.00000 -0.00000 -2.04204 D12 1.08180 -0.00149 0.00009 -0.00019 -0.00010 1.08170 D13 0.76414 -0.00098 0.00030 0.00005 0.00035 0.76449 D14 -2.39522 -0.00023 0.00039 -0.00014 0.00026 -2.39496 D15 -3.13243 0.00041 0.00008 -0.00012 -0.00005 -3.13247 D16 0.00857 0.00044 0.00006 -0.00013 -0.00007 0.00850 D17 0.02716 -0.00034 -0.00001 0.00006 0.00005 0.02721 D18 -3.11503 -0.00032 -0.00003 0.00006 0.00003 -3.11500 D19 -3.13543 -0.00040 -0.00006 0.00011 0.00005 -3.13538 D20 -0.00489 -0.00045 -0.00010 0.00018 0.00008 -0.00480 D21 -0.01177 0.00035 0.00003 -0.00008 -0.00005 -0.01182 D22 3.11878 0.00031 -0.00001 -0.00001 -0.00002 3.11876 D23 -0.02416 0.00013 -0.00004 0.00001 -0.00003 -0.02419 D24 3.13432 0.00009 0.00001 -0.00003 -0.00002 3.13430 D25 3.11803 0.00011 -0.00002 0.00001 -0.00001 3.11802 D26 -0.00667 0.00006 0.00002 -0.00003 -0.00000 -0.00668 D27 3.04570 -0.00001 0.00006 0.00012 0.00019 3.04589 D28 -1.15042 -0.00001 0.00005 0.00013 0.00018 -1.15024 D29 0.94815 -0.00001 0.00004 0.00014 0.00019 0.94833 D30 -0.09651 0.00001 0.00005 0.00012 0.00017 -0.09634 D31 1.99056 0.00001 0.00004 0.00012 0.00016 1.99072 D32 -2.19406 0.00001 0.00003 0.00014 0.00017 -2.19389 D33 0.00556 0.00007 0.00007 -0.00007 0.00000 0.00556 D34 -3.13083 -0.00002 0.00002 0.00003 0.00005 -3.13078 D35 3.13014 0.00012 0.00002 -0.00003 -0.00000 3.13013 D36 -0.00625 0.00003 -0.00003 0.00007 0.00004 -0.00621 D37 0.01063 -0.00007 -0.00005 0.00005 0.00000 0.01063 D38 -3.13364 -0.00012 -0.00007 0.00012 0.00005 -3.13359 D39 -3.13618 0.00002 -0.00000 -0.00004 -0.00005 -3.13623 D40 0.00273 -0.00002 -0.00002 0.00002 0.00000 0.00273 D41 -0.00752 -0.00014 0.00000 0.00002 0.00002 -0.00750 D42 -3.13788 -0.00009 0.00004 -0.00005 -0.00001 -3.13789 D43 3.13674 -0.00010 0.00002 -0.00005 -0.00003 3.13671 D44 0.00638 -0.00005 0.00006 -0.00012 -0.00006 0.00632 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001190 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.698307D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3791 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2148 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5183 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4251 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0081 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4027 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3923 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3954 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5072 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3897 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0844 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3901 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3881 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0816 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0957 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0932 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0911 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0906 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.2063 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.9538 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.8236 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.3997 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 116.2601 -DE/DX = 0.0003 ! ! A6 A(3,2,22) 116.6841 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 119.818 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.4313 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.7428 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9671 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.3471 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.6858 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4861 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.8791 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6278 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.7621 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.9205 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.3167 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.7737 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.412 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.8141 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.2492 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.0386 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.7091 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.6795 -DE/DX = 0.0 ! ! A26 A(4,13,15) 112.1495 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.4332 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.1342 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.9851 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.2424 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5483 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.525 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.9428 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4766 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.856 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.2976 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -8.8254 -DE/DX = 0.0006 ! ! D2 D(17,1,2,22) -169.6807 -DE/DX = -0.0006 ! ! D3 D(18,1,2,3) 172.6218 -DE/DX = 0.0006 ! ! D4 D(18,1,2,22) 11.7665 -DE/DX = -0.0006 ! ! D5 D(2,1,18,19) 117.9613 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -125.5186 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -3.504 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -60.6136 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 55.9065 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 177.9211 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -117.0 -DE/DX = -0.0022 ! ! D12 D(1,2,3,8) 61.9824 -DE/DX = -0.0015 ! ! D13 D(22,2,3,4) 43.7819 -DE/DX = -0.001 ! ! D14 D(22,2,3,8) -137.2357 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) -179.4748 -DE/DX = 0.0004 ! ! D16 D(2,3,4,13) 0.4909 -DE/DX = 0.0004 ! ! D17 D(8,3,4,5) 1.5564 -DE/DX = -0.0003 ! ! D18 D(8,3,4,13) -178.4779 -DE/DX = -0.0003 ! ! D19 D(2,3,8,7) -179.6471 -DE/DX = -0.0004 ! ! D20 D(2,3,8,9) -0.28 -DE/DX = -0.0004 ! ! D21 D(4,3,8,7) -0.6744 -DE/DX = 0.0004 ! ! D22 D(4,3,8,9) 178.6928 -DE/DX = 0.0003 ! ! D23 D(3,4,5,6) -1.3844 -DE/DX = 0.0001 ! ! D24 D(3,4,5,12) 179.5835 -DE/DX = 0.0001 ! ! D25 D(13,4,5,6) 178.6497 -DE/DX = 0.0001 ! ! D26 D(13,4,5,12) -0.3824 -DE/DX = 0.0001 ! ! D27 D(3,4,13,14) 174.5056 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -65.9142 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 54.3248 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -5.5296 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 114.0506 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -125.7104 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.3187 -DE/DX = 0.0001 ! ! D34 D(4,5,6,11) -179.3831 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 179.3437 -DE/DX = 0.0001 ! ! D36 D(12,5,6,11) -0.3581 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.6092 -DE/DX = -0.0001 ! ! D38 D(5,6,7,10) -179.5445 -DE/DX = -0.0001 ! ! D39 D(11,6,7,8) -179.6901 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.1561 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.4308 -DE/DX = -0.0001 ! ! D42 D(6,7,8,9) -179.7872 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) 179.722 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) 0.3656 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02995025 RMS(Int)= 0.01150006 Iteration 2 RMS(Cart)= 0.00063393 RMS(Int)= 0.01149321 Iteration 3 RMS(Cart)= 0.00000862 RMS(Int)= 0.01149321 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01149321 Iteration 1 RMS(Cart)= 0.01652957 RMS(Int)= 0.00626660 Iteration 2 RMS(Cart)= 0.00908496 RMS(Int)= 0.00699499 Iteration 3 RMS(Cart)= 0.00496859 RMS(Int)= 0.00790050 Iteration 4 RMS(Cart)= 0.00270985 RMS(Int)= 0.00849729 Iteration 5 RMS(Cart)= 0.00147570 RMS(Int)= 0.00884601 Iteration 6 RMS(Cart)= 0.00080295 RMS(Int)= 0.00904186 Iteration 7 RMS(Cart)= 0.00043670 RMS(Int)= 0.00915005 Iteration 8 RMS(Cart)= 0.00023745 RMS(Int)= 0.00920935 Iteration 9 RMS(Cart)= 0.00012909 RMS(Int)= 0.00924173 Iteration 10 RMS(Cart)= 0.00007018 RMS(Int)= 0.00925937 Iteration 11 RMS(Cart)= 0.00003815 RMS(Int)= 0.00926897 Iteration 12 RMS(Cart)= 0.00002074 RMS(Int)= 0.00927420 Iteration 13 RMS(Cart)= 0.00001127 RMS(Int)= 0.00927704 Iteration 14 RMS(Cart)= 0.00000613 RMS(Int)= 0.00927858 Iteration 15 RMS(Cart)= 0.00000333 RMS(Int)= 0.00927942 Iteration 16 RMS(Cart)= 0.00000181 RMS(Int)= 0.00927988 Iteration 17 RMS(Cart)= 0.00000098 RMS(Int)= 0.00928012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796717 -0.008480 0.832931 2 7 0 0.466333 -0.561922 0.796002 3 6 0 1.411008 -0.456521 1.857856 4 6 0 2.534952 0.370629 1.712125 5 6 0 3.423145 0.464664 2.784333 6 6 0 3.190822 -0.204210 3.979884 7 6 0 2.051448 -0.987652 4.121466 8 6 0 1.163570 -1.111173 3.061654 9 1 0 0.267722 -1.709434 3.159074 10 1 0 1.851940 -1.501725 5.053795 11 1 0 3.891485 -0.104283 4.800200 12 1 0 4.303193 1.090199 2.682353 13 6 0 2.784820 1.135707 0.437687 14 1 0 3.648025 1.792770 0.546030 15 1 0 2.988999 0.471444 -0.409506 16 1 0 1.923492 1.751866 0.166260 17 8 0 -1.293421 0.450125 1.842602 18 6 0 -1.549371 -0.041913 -0.485256 19 1 0 -2.449809 -0.645073 -0.355703 20 1 0 -1.866981 0.973022 -0.728755 21 1 0 -0.969409 -0.447667 -1.316136 22 1 0 0.831842 -0.720372 -0.130041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379477 0.000000 3 C 2.474927 1.425151 0.000000 4 C 3.466515 2.447063 1.403091 0.000000 5 C 4.673229 3.708110 2.399090 1.395478 0.000000 6 C 5.083512 4.205699 2.781079 2.429678 1.389499 7 C 4.459292 3.708443 2.411679 2.807780 2.403892 8 C 3.166365 2.433309 1.392453 2.428509 2.768727 9 H 3.072006 2.634453 2.137771 3.400097 3.850172 10 H 5.202005 4.575143 3.391297 3.890883 3.389074 11 H 6.142284 5.289112 3.864483 3.406161 2.146337 12 H 5.535028 4.583592 3.381844 2.141448 1.084518 13 C 3.780581 2.895810 2.537603 1.507305 2.522797 14 H 4.804429 3.966135 3.432847 2.149696 2.612362 15 H 4.013181 2.980762 2.914122 2.172013 3.223218 16 H 3.307990 2.805976 2.828623 2.161341 3.280267 17 O 1.215100 2.283932 2.852398 3.831420 4.809684 18 C 1.518296 2.444401 3.798147 4.656218 5.972667 19 H 2.133264 3.136435 4.454358 5.491394 6.751513 20 H 2.132527 3.182026 4.413543 5.069299 6.370687 21 H 2.200272 2.556470 3.967454 4.703246 6.077889 22 H 2.021463 1.008097 2.087292 2.735771 4.075872 6 7 8 9 10 6 C 0.000000 7 C 1.389964 0.000000 8 C 2.403223 1.388088 0.000000 9 H 3.388797 2.151476 1.081642 0.000000 10 H 2.151612 1.083195 2.143597 2.478479 0.000000 11 H 1.083436 2.150990 3.387904 4.289693 2.485337 12 H 2.143933 3.385095 3.853199 4.934596 4.283742 13 C 3.808854 4.314709 3.816035 4.672960 5.397662 14 H 3.998539 4.802452 4.575343 5.524480 5.865113 15 H 4.445670 4.851564 4.229163 4.989624 5.918949 16 H 4.469461 4.813001 4.142195 4.866118 5.871879 17 O 5.010445 4.295180 3.156033 2.972198 4.900487 18 C 6.514081 5.923024 4.591725 4.400409 6.661911 19 H 7.128001 6.357965 4.995206 4.568533 6.964306 20 H 7.009888 6.536281 5.281601 5.183410 7.307026 21 H 6.739038 6.243772 4.914762 4.811451 7.046068 22 H 4.766833 4.431049 3.232598 3.480626 5.340718 11 12 13 14 15 11 H 0.000000 12 H 2.466084 0.000000 13 C 4.668383 2.710359 0.000000 14 H 4.664338 2.342376 1.090226 0.000000 15 H 5.318551 3.416073 1.095751 1.758768 0.000000 16 H 5.365789 3.525833 1.093258 1.766328 1.762468 17 O 5.994832 5.695345 4.367592 5.282204 4.838550 18 C 7.585701 6.750402 4.585175 5.607365 4.567941 19 H 8.190715 7.605523 5.585874 6.628709 5.552490 20 H 8.055425 7.051272 4.798574 5.719472 4.892244 21 H 7.820216 6.793621 4.435900 5.459663 4.163622 22 H 5.835089 4.820581 2.753446 3.834558 2.480293 16 17 18 19 20 16 H 0.000000 17 O 3.853981 0.000000 18 C 3.962687 2.393018 0.000000 19 H 5.014331 2.714634 1.091501 0.000000 20 H 3.971818 2.685939 1.090990 1.759854 0.000000 21 H 3.924834 3.299794 1.091492 1.775665 1.780171 22 H 2.718722 3.126999 2.501332 3.290263 3.241865 21 22 21 H 0.000000 22 H 2.173867 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0800985 0.7732102 0.6153724 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.3466539420 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.15D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.016820 0.004909 -0.004302 Rot= 0.999992 0.001459 0.000381 0.003574 Ang= 0.44 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725247071 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001889081 -0.001026335 0.002834127 2 7 0.000442109 0.001555603 -0.004227035 3 6 -0.002740555 0.005222005 0.004278763 4 6 0.001952851 -0.002765485 -0.001223117 5 6 0.000202556 0.000106848 -0.000308042 6 6 -0.000341860 -0.000001896 0.000000207 7 6 0.000112559 -0.000234700 0.000330652 8 6 0.000565110 -0.000788721 -0.001492379 9 1 -0.000167061 -0.000246562 -0.000131813 10 1 -0.000019381 0.000057488 0.000022471 11 1 -0.000006961 -0.000062261 -0.000021228 12 1 -0.000041108 -0.000004061 0.000020783 13 6 0.000158015 -0.000063994 -0.000140983 14 1 -0.000068752 0.000019676 0.000040567 15 1 -0.000126989 0.000015452 0.000138894 16 1 0.000101476 -0.000018739 0.000097500 17 8 0.000232852 -0.000400343 -0.000589167 18 6 -0.000302505 -0.000163103 -0.000086847 19 1 0.000218506 0.000147721 -0.000094265 20 1 0.000053537 -0.000212381 0.000060098 21 1 -0.000176583 0.000012395 0.000106074 22 1 0.001841264 -0.001148606 0.000384743 ------------------------------------------------------------------- Cartesian Forces: Max 0.005222005 RMS 0.001283570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003222660 RMS 0.000647083 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 29 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00015 0.00216 0.00437 0.01432 0.01664 Eigenvalues --- 0.01899 0.01992 0.02099 0.02205 0.02271 Eigenvalues --- 0.02338 0.02392 0.02578 0.04299 0.05947 Eigenvalues --- 0.06080 0.06380 0.06759 0.12286 0.12670 Eigenvalues --- 0.14419 0.14799 0.15174 0.15622 0.15720 Eigenvalues --- 0.15778 0.15843 0.16065 0.16502 0.19363 Eigenvalues --- 0.20850 0.21130 0.22426 0.22894 0.23257 Eigenvalues --- 0.24259 0.25661 0.30741 0.32714 0.33257 Eigenvalues --- 0.33616 0.34201 0.34425 0.34682 0.34789 Eigenvalues --- 0.35399 0.35467 0.35614 0.35646 0.36361 Eigenvalues --- 0.37820 0.41943 0.42494 0.46595 0.46909 Eigenvalues --- 0.47295 0.47701 0.49248 0.893201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.76667530D-04 EMin= 1.45334328D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03818787 RMS(Int)= 0.00103639 Iteration 2 RMS(Cart)= 0.00138489 RMS(Int)= 0.00017065 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00017065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017065 Iteration 1 RMS(Cart)= 0.00004556 RMS(Int)= 0.00001718 Iteration 2 RMS(Cart)= 0.00002490 RMS(Int)= 0.00001919 Iteration 3 RMS(Cart)= 0.00001361 RMS(Int)= 0.00002169 Iteration 4 RMS(Cart)= 0.00000744 RMS(Int)= 0.00002333 Iteration 5 RMS(Cart)= 0.00000406 RMS(Int)= 0.00002430 Iteration 6 RMS(Cart)= 0.00000222 RMS(Int)= 0.00002484 Iteration 7 RMS(Cart)= 0.00000121 RMS(Int)= 0.00002515 Iteration 8 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60683 0.00111 0.00000 -0.00217 -0.00217 2.60467 R2 2.29621 -0.00074 0.00000 -0.00050 -0.00050 2.29571 R3 2.86916 0.00012 0.00000 0.00005 0.00005 2.86921 R4 2.69315 0.00101 0.00000 0.00709 0.00709 2.70023 R5 1.90503 0.00049 0.00000 0.00089 0.00089 1.90592 R6 2.65146 -0.00000 0.00000 -0.00233 -0.00230 2.64916 R7 2.63135 -0.00083 0.00000 -0.00271 -0.00268 2.62867 R8 2.63707 -0.00011 0.00000 0.00029 0.00029 2.63736 R9 2.84839 -0.00013 0.00000 -0.00008 -0.00008 2.84832 R10 2.62577 0.00028 0.00000 0.00070 0.00067 2.62644 R11 2.04944 -0.00004 0.00000 -0.00015 -0.00015 2.04930 R12 2.62665 -0.00003 0.00000 0.00028 0.00026 2.62691 R13 2.04740 -0.00003 0.00000 0.00002 0.00002 2.04742 R14 2.62311 0.00007 0.00000 0.00039 0.00039 2.62350 R15 2.04694 -0.00000 0.00000 -0.00010 -0.00010 2.04684 R16 2.04401 0.00026 0.00000 0.00116 0.00116 2.04516 R17 2.06023 -0.00004 0.00000 -0.00007 -0.00007 2.06016 R18 2.07067 -0.00014 0.00000 -0.00102 -0.00102 2.06965 R19 2.06596 -0.00011 0.00000 -0.00101 -0.00101 2.06495 R20 2.06264 -0.00027 0.00000 -0.00081 -0.00081 2.06182 R21 2.06167 -0.00023 0.00000 -0.00066 -0.00066 2.06102 R22 2.06262 -0.00018 0.00000 -0.00056 -0.00056 2.06206 A1 2.15070 -0.00005 0.00000 -0.00226 -0.00226 2.14844 A2 2.00623 0.00015 0.00000 0.00151 0.00151 2.00774 A3 2.12597 -0.00010 0.00000 0.00073 0.00073 2.12670 A4 2.16192 -0.00072 0.00000 -0.00194 -0.00272 2.15920 A5 2.00383 0.00275 0.00000 0.02935 0.02866 2.03249 A6 2.04398 -0.00144 0.00000 -0.00062 -0.00155 2.04244 A7 2.09116 0.00128 0.00000 0.00433 0.00399 2.09515 A8 2.08469 -0.00161 0.00000 -0.00507 -0.00542 2.07927 A9 2.10516 0.00044 0.00000 0.00360 0.00335 2.10852 A10 2.05983 -0.00024 0.00000 -0.00175 -0.00171 2.05812 A11 2.11746 0.00020 0.00000 -0.00012 -0.00015 2.11731 A12 2.10590 0.00004 0.00000 0.00188 0.00186 2.10775 A13 2.12027 -0.00014 0.00000 -0.00073 -0.00074 2.11953 A14 2.07499 0.00008 0.00000 0.00108 0.00109 2.07607 A15 2.08775 0.00007 0.00000 -0.00030 -0.00030 2.08746 A16 2.08981 0.00019 0.00000 0.00225 0.00221 2.09202 A17 2.09316 -0.00006 0.00000 -0.00097 -0.00095 2.09221 A18 2.10015 -0.00012 0.00000 -0.00123 -0.00121 2.09894 A19 2.09060 -0.00027 0.00000 -0.00283 -0.00285 2.08775 A20 2.10151 0.00012 0.00000 0.00054 0.00055 2.10206 A21 2.09107 0.00015 0.00000 0.00230 0.00230 2.09338 A22 2.09967 0.00005 0.00000 0.00036 0.00040 2.10007 A23 2.07725 -0.00014 0.00000 -0.00100 -0.00102 2.07623 A24 2.10624 0.00009 0.00000 0.00063 0.00061 2.10685 A25 1.93172 0.00000 0.00000 -0.00006 -0.00006 1.93166 A26 1.95724 -0.00009 0.00000 -0.00197 -0.00198 1.95527 A27 1.94484 -0.00005 0.00000 -0.00188 -0.00189 1.94296 A28 1.86989 0.00011 0.00000 0.00260 0.00260 1.87250 A29 1.88472 -0.00002 0.00000 0.00176 0.00176 1.88648 A30 1.87184 0.00006 0.00000 -0.00015 -0.00015 1.87168 A31 1.89449 0.00006 0.00000 -0.00009 -0.00009 1.89439 A32 1.89400 -0.00002 0.00000 0.00063 0.00063 1.89463 A33 1.98853 0.00010 0.00000 -0.00016 -0.00016 1.98836 A34 1.87591 -0.00003 0.00000 0.00022 0.00022 1.87614 A35 1.89998 -0.00010 0.00000 -0.00064 -0.00064 1.89933 A36 1.90775 -0.00001 0.00000 0.00007 0.00007 1.90782 D1 -0.19481 0.00068 0.00000 0.04423 0.04462 -0.15020 D2 -2.92101 -0.00064 0.00000 -0.02836 -0.02875 -2.94976 D3 2.97200 0.00086 0.00000 0.04516 0.04555 3.01755 D4 0.24580 -0.00046 0.00000 -0.02743 -0.02782 0.21799 D5 2.05828 -0.00008 0.00000 -0.00540 -0.00540 2.05288 D6 -2.19122 -0.00010 0.00000 -0.00484 -0.00484 -2.19607 D7 -0.06166 -0.00006 0.00000 -0.00441 -0.00441 -0.06607 D8 -1.05849 0.00010 0.00000 -0.00444 -0.00444 -1.06292 D9 0.97520 0.00008 0.00000 -0.00388 -0.00388 0.97132 D10 3.10475 0.00012 0.00000 -0.00344 -0.00344 3.10131 D11 -1.88496 -0.00322 0.00000 0.00000 0.00000 -1.88495 D12 1.18636 -0.00137 0.00000 0.04644 0.04646 1.23282 D13 0.83251 -0.00096 0.00000 0.08058 0.08031 0.91282 D14 -2.37936 0.00089 0.00000 0.12702 0.12676 -2.25260 D15 3.12184 0.00096 0.00000 0.02391 0.02410 -3.13725 D16 -0.02226 0.00102 0.00000 0.02705 0.02722 0.00495 D17 0.05136 -0.00083 0.00000 -0.02273 -0.02279 0.02857 D18 -3.09274 -0.00077 0.00000 -0.01958 -0.01967 -3.11241 D19 -3.10738 -0.00102 0.00000 -0.02365 -0.02358 -3.13096 D20 0.02656 -0.00107 0.00000 -0.02452 -0.02448 0.00208 D21 -0.03664 0.00088 0.00000 0.02320 0.02326 -0.01338 D22 3.09730 0.00083 0.00000 0.02233 0.02236 3.11967 D23 -0.03348 0.00029 0.00000 0.00926 0.00928 -0.02420 D24 3.12825 0.00022 0.00000 0.00597 0.00597 3.13422 D25 3.11061 0.00023 0.00000 0.00614 0.00618 3.11679 D26 -0.01084 0.00016 0.00000 0.00285 0.00287 -0.00798 D27 3.04686 -0.00005 0.00000 -0.00611 -0.00610 3.04076 D28 -1.14929 0.00004 0.00000 -0.00416 -0.00415 -1.15344 D29 0.94929 0.00001 0.00000 -0.00703 -0.00703 0.94227 D30 -0.09732 0.00002 0.00000 -0.00289 -0.00290 -0.10021 D31 1.98972 0.00010 0.00000 -0.00094 -0.00095 1.98877 D32 -2.19488 0.00007 0.00000 -0.00382 -0.00382 -2.19870 D33 0.00042 0.00024 0.00000 0.00404 0.00402 0.00444 D34 -3.12925 -0.00005 0.00000 -0.00115 -0.00116 -3.13042 D35 3.12173 0.00031 0.00000 0.00737 0.00738 3.12910 D36 -0.00795 0.00002 0.00000 0.00218 0.00219 -0.00576 D37 0.01556 -0.00020 0.00000 -0.00399 -0.00401 0.01155 D38 -3.12534 -0.00031 0.00000 -0.00622 -0.00621 -3.13155 D39 -3.13800 0.00009 0.00000 0.00122 0.00120 -3.13680 D40 0.00428 -0.00002 0.00000 -0.00101 -0.00100 0.00329 D41 0.00244 -0.00036 0.00000 -0.00957 -0.00954 -0.00710 D42 -3.13137 -0.00031 0.00000 -0.00868 -0.00863 -3.13999 D43 -3.13984 -0.00025 0.00000 -0.00736 -0.00736 3.13599 D44 0.00954 -0.00020 0.00000 -0.00646 -0.00644 0.00310 Item Value Threshold Converged? Maximum Force 0.002178 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.184819 0.001800 NO RMS Displacement 0.038188 0.001200 NO Predicted change in Energy=-1.962625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792471 0.029932 0.816527 2 7 0 0.463692 -0.536957 0.794407 3 6 0 1.403873 -0.423697 1.864450 4 6 0 2.537460 0.388264 1.719719 5 6 0 3.429254 0.462447 2.790692 6 6 0 3.194449 -0.220405 3.978242 7 6 0 2.052794 -1.001929 4.113229 8 6 0 1.162251 -1.104562 3.053153 9 1 0 0.267238 -1.706873 3.139441 10 1 0 1.855878 -1.530623 5.037838 11 1 0 3.898679 -0.136539 4.797319 12 1 0 4.315300 1.080196 2.694146 13 6 0 2.791080 1.160381 0.450327 14 1 0 3.660199 1.809068 0.561479 15 1 0 2.985275 0.499115 -0.400848 16 1 0 1.933588 1.784277 0.186689 17 8 0 -1.269146 0.547927 1.806620 18 6 0 -1.564939 -0.068708 -0.486880 19 1 0 -2.466000 -0.658679 -0.312358 20 1 0 -1.880721 0.933272 -0.779831 21 1 0 -0.999886 -0.521984 -1.302944 22 1 0 0.829243 -0.783921 -0.112562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378331 0.000000 3 C 2.475449 1.428902 0.000000 4 C 3.468804 2.452091 1.401873 0.000000 5 C 4.680530 3.711943 2.396945 1.395630 0.000000 6 C 5.094570 4.206429 2.777699 2.429617 1.389855 7 C 4.475323 3.708911 2.410904 2.810058 2.405856 8 C 3.179703 2.431480 1.391033 2.428534 2.768340 9 H 3.087945 2.628018 2.136371 3.399870 3.850444 10 H 5.221930 4.575179 3.391163 3.893147 3.390797 11 H 6.154779 5.289875 3.861119 3.405871 2.146088 12 H 5.542367 4.589017 3.380310 2.142194 1.084441 13 C 3.775428 2.901049 2.536413 1.507264 2.524220 14 H 4.801733 3.971869 3.431323 2.149592 2.614597 15 H 3.996686 2.976653 2.912729 2.170168 3.222482 16 H 3.302396 2.813903 2.823230 2.159559 3.281018 17 O 1.214835 2.281288 2.844719 3.810945 4.801111 18 C 1.518323 2.444646 3.803763 4.680553 5.997213 19 H 2.132901 3.134141 4.446305 5.500913 6.755729 20 H 2.132760 3.183719 4.429688 5.105400 6.416084 21 H 2.199952 2.557570 3.977449 4.741082 6.110994 22 H 2.038509 1.008569 2.090105 2.765733 4.091745 6 7 8 9 10 6 C 0.000000 7 C 1.390100 0.000000 8 C 2.401532 1.388295 0.000000 9 H 3.388472 2.152538 1.082253 0.000000 10 H 2.152019 1.083141 2.145139 2.481684 0.000000 11 H 1.083448 2.150389 3.386329 4.289741 2.484825 12 H 2.144009 3.386440 3.852762 4.934861 4.284626 13 C 3.809917 4.317118 3.815463 4.671430 5.400126 14 H 4.001244 4.806286 4.575743 5.524483 5.869148 15 H 4.442735 4.847633 4.222004 4.978730 5.913940 16 H 4.470391 4.816105 4.142097 4.866580 5.876074 17 O 5.022943 4.331026 3.193158 3.036611 4.952466 18 C 6.527795 5.926204 4.587198 4.380714 6.660458 19 H 7.116321 6.334284 4.968872 4.525950 6.932786 20 H 7.051778 6.569595 5.301340 5.190836 7.340178 21 H 6.750876 6.235714 4.897940 4.769103 7.026967 22 H 4.758827 4.404761 3.199290 3.426837 5.304542 11 12 13 14 15 11 H 0.000000 12 H 2.465229 0.000000 13 C 4.669595 2.713743 0.000000 14 H 4.667398 2.347058 1.090191 0.000000 15 H 5.315948 3.418423 1.095209 1.759992 0.000000 16 H 5.367404 3.529252 1.092723 1.766993 1.761501 17 O 6.009924 5.679529 4.324358 5.238253 4.793266 18 C 7.601216 6.783518 4.622112 5.650412 4.586313 19 H 8.178666 7.618976 5.614941 6.662108 5.573573 20 H 8.102503 7.104982 4.836382 5.767835 4.900003 21 H 7.833117 6.840681 4.502859 5.534100 4.211642 22 H 5.826446 4.848210 2.818858 3.897722 2.525424 16 17 18 19 20 16 H 0.000000 17 O 3.796083 0.000000 18 C 4.015837 2.393298 0.000000 19 H 5.057021 2.716326 1.091071 0.000000 20 H 4.025832 2.685562 1.090643 1.759372 0.000000 21 H 4.017850 3.299485 1.091194 1.774665 1.779687 22 H 2.811543 3.140114 2.526608 3.303670 3.276874 21 22 21 H 0.000000 22 H 2.198029 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0885056 0.7673245 0.6153762 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.0199406138 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.15D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.008516 0.037131 -0.009361 Rot= 0.999995 0.000511 0.000616 0.003141 Ang= 0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725448393 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000690641 -0.001851511 0.000739389 2 7 0.001724236 0.002025983 -0.001655020 3 6 -0.002212550 0.001560631 0.001197035 4 6 0.001143911 -0.001451495 -0.000863345 5 6 -0.000038198 -0.000057752 0.000039509 6 6 -0.000040704 0.000014885 0.000057767 7 6 0.000148221 0.000088207 -0.000053118 8 6 -0.000072280 -0.000291333 0.000220785 9 1 -0.000007759 0.000057822 -0.000048871 10 1 -0.000000798 -0.000030608 -0.000019752 11 1 0.000024144 -0.000008393 0.000002268 12 1 -0.000027728 0.000010199 -0.000023403 13 6 0.000063712 -0.000133253 0.000261999 14 1 -0.000012403 0.000022005 -0.000045383 15 1 0.000012749 0.000010384 -0.000068674 16 1 -0.000018566 0.000077978 -0.000037447 17 8 -0.000005475 0.000056061 0.000140533 18 6 0.000015903 0.000010826 -0.000059625 19 1 -0.000044555 0.000005880 0.000026732 20 1 -0.000012038 -0.000028874 0.000000201 21 1 0.000027805 0.000009284 -0.000001225 22 1 0.000023015 -0.000096927 0.000189644 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212550 RMS 0.000646301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002080770 RMS 0.000311944 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 29 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-1.96D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 1.1730D+00 5.7388D-01 Trust test= 1.03D+00 RLast= 1.91D-01 DXMaxT set to 6.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00216 0.00414 0.01423 0.01664 Eigenvalues --- 0.01890 0.01966 0.02103 0.02204 0.02269 Eigenvalues --- 0.02337 0.02392 0.02572 0.04297 0.05949 Eigenvalues --- 0.06080 0.06388 0.06763 0.12284 0.12745 Eigenvalues --- 0.14427 0.14829 0.15172 0.15626 0.15729 Eigenvalues --- 0.15779 0.15847 0.16061 0.16504 0.19370 Eigenvalues --- 0.21012 0.21152 0.22427 0.22918 0.23284 Eigenvalues --- 0.24247 0.25668 0.30789 0.32710 0.33230 Eigenvalues --- 0.33616 0.34199 0.34419 0.34688 0.34781 Eigenvalues --- 0.35381 0.35467 0.35615 0.35647 0.36375 Eigenvalues --- 0.37766 0.42193 0.42515 0.46599 0.46951 Eigenvalues --- 0.47325 0.47712 0.49262 0.893571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.52094249D-06 EMin= 1.45355534D-04 Quartic linear search produced a step of 0.09792. Iteration 1 RMS(Cart)= 0.00648616 RMS(Int)= 0.00004101 Iteration 2 RMS(Cart)= 0.00004877 RMS(Int)= 0.00002413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002413 Iteration 1 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000262 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60467 -0.00008 -0.00021 -0.00094 -0.00115 2.60352 R2 2.29571 0.00014 -0.00005 0.00039 0.00034 2.29604 R3 2.86921 0.00004 0.00001 0.00020 0.00021 2.86942 R4 2.70023 -0.00023 0.00069 -0.00097 -0.00027 2.69996 R5 1.90592 -0.00014 0.00009 -0.00041 -0.00032 1.90560 R6 2.64916 0.00015 -0.00023 0.00034 0.00012 2.64928 R7 2.62867 0.00022 -0.00026 0.00075 0.00049 2.62916 R8 2.63736 -0.00000 0.00003 0.00002 0.00005 2.63741 R9 2.84832 -0.00010 -0.00001 -0.00041 -0.00042 2.84790 R10 2.62644 -0.00001 0.00007 -0.00013 -0.00006 2.62638 R11 2.04930 -0.00001 -0.00001 -0.00002 -0.00004 2.04926 R12 2.62691 -0.00006 0.00003 -0.00014 -0.00012 2.62679 R13 2.04742 0.00002 0.00000 0.00004 0.00005 2.04747 R14 2.62350 0.00005 0.00004 0.00007 0.00010 2.62360 R15 2.04684 -0.00000 -0.00001 0.00001 -0.00000 2.04684 R16 2.04516 -0.00003 0.00011 -0.00012 -0.00001 2.04516 R17 2.06016 -0.00000 -0.00001 -0.00002 -0.00002 2.06014 R18 2.06965 0.00005 -0.00010 0.00023 0.00013 2.06977 R19 2.06495 0.00007 -0.00010 0.00024 0.00014 2.06509 R20 2.06182 0.00004 -0.00008 0.00018 0.00010 2.06193 R21 2.06102 -0.00002 -0.00006 -0.00004 -0.00010 2.06091 R22 2.06206 0.00001 -0.00006 0.00008 0.00003 2.06208 A1 2.14844 -0.00007 -0.00022 -0.00023 -0.00045 2.14799 A2 2.00774 0.00001 0.00015 0.00009 0.00024 2.00798 A3 2.12670 0.00006 0.00007 0.00016 0.00023 2.12693 A4 2.15920 0.00016 -0.00027 0.00154 0.00115 2.16035 A5 2.03249 0.00039 0.00281 0.00030 0.00299 2.03548 A6 2.04244 -0.00021 -0.00015 0.00109 0.00081 2.04324 A7 2.09515 0.00015 0.00039 -0.00016 0.00020 2.09534 A8 2.07927 -0.00008 -0.00053 0.00051 -0.00006 2.07921 A9 2.10852 -0.00005 0.00033 -0.00036 -0.00006 2.10846 A10 2.05812 -0.00003 -0.00017 0.00000 -0.00016 2.05796 A11 2.11731 0.00012 -0.00001 0.00036 0.00035 2.11766 A12 2.10775 -0.00009 0.00018 -0.00037 -0.00019 2.10756 A13 2.11953 0.00009 -0.00007 0.00039 0.00031 2.11985 A14 2.07607 -0.00008 0.00011 -0.00045 -0.00034 2.07573 A15 2.08746 -0.00001 -0.00003 0.00007 0.00004 2.08749 A16 2.09202 -0.00002 0.00022 -0.00031 -0.00009 2.09192 A17 2.09221 0.00000 -0.00009 0.00009 -0.00000 2.09221 A18 2.09894 0.00002 -0.00012 0.00022 0.00010 2.09904 A19 2.08775 0.00006 -0.00028 0.00035 0.00007 2.08782 A20 2.10206 -0.00001 0.00005 0.00000 0.00006 2.10211 A21 2.09338 -0.00005 0.00023 -0.00035 -0.00013 2.09325 A22 2.10007 -0.00004 0.00004 -0.00007 -0.00003 2.10004 A23 2.07623 -0.00004 -0.00010 -0.00034 -0.00044 2.07579 A24 2.10685 0.00008 0.00006 0.00041 0.00047 2.10732 A25 1.93166 0.00005 -0.00001 0.00026 0.00026 1.93192 A26 1.95527 0.00006 -0.00019 0.00057 0.00037 1.95564 A27 1.94296 0.00004 -0.00018 0.00021 0.00003 1.94299 A28 1.87250 -0.00005 0.00026 -0.00034 -0.00009 1.87241 A29 1.88648 -0.00006 0.00017 -0.00029 -0.00012 1.88637 A30 1.87168 -0.00004 -0.00002 -0.00048 -0.00050 1.87119 A31 1.89439 -0.00002 -0.00001 -0.00014 -0.00015 1.89425 A32 1.89463 0.00003 0.00006 0.00007 0.00013 1.89476 A33 1.98836 -0.00002 -0.00002 -0.00022 -0.00024 1.98813 A34 1.87614 -0.00002 0.00002 -0.00009 -0.00007 1.87607 A35 1.89933 0.00003 -0.00006 0.00041 0.00035 1.89968 A36 1.90782 -0.00000 0.00001 -0.00003 -0.00003 1.90779 D1 -0.15020 0.00058 0.00437 0.00498 0.00939 -0.14080 D2 -2.94976 -0.00055 -0.00281 -0.00509 -0.00795 -2.95771 D3 3.01755 0.00058 0.00446 0.00418 0.00869 3.02624 D4 0.21799 -0.00055 -0.00272 -0.00588 -0.00865 0.20933 D5 2.05288 0.00001 -0.00053 -0.00117 -0.00170 2.05118 D6 -2.19607 -0.00001 -0.00047 -0.00132 -0.00179 -2.19786 D7 -0.06607 -0.00000 -0.00043 -0.00146 -0.00189 -0.06796 D8 -1.06292 0.00001 -0.00043 -0.00195 -0.00238 -1.06531 D9 0.97132 -0.00000 -0.00038 -0.00209 -0.00247 0.96885 D10 3.10131 -0.00000 -0.00034 -0.00223 -0.00257 3.09875 D11 -1.88495 -0.00208 0.00000 0.00000 0.00000 -1.88495 D12 1.23282 -0.00132 0.00455 -0.00045 0.00411 1.23692 D13 0.91282 -0.00084 0.00786 0.00998 0.01781 0.93063 D14 -2.25260 -0.00009 0.01241 0.00953 0.02192 -2.23068 D15 -3.13725 0.00042 0.00236 0.00004 0.00241 -3.13483 D16 0.00495 0.00045 0.00267 0.00032 0.00300 0.00795 D17 0.02857 -0.00034 -0.00223 0.00048 -0.00176 0.02681 D18 -3.11241 -0.00031 -0.00193 0.00076 -0.00117 -3.11359 D19 -3.13096 -0.00043 -0.00231 -0.00084 -0.00314 -3.13410 D20 0.00208 -0.00047 -0.00240 -0.00088 -0.00327 -0.00119 D21 -0.01338 0.00034 0.00228 -0.00128 0.00100 -0.01238 D22 3.11967 0.00030 0.00219 -0.00132 0.00087 3.12054 D23 -0.02420 0.00014 0.00091 0.00046 0.00138 -0.02282 D24 3.13422 0.00009 0.00058 0.00017 0.00075 3.13497 D25 3.11679 0.00011 0.00061 0.00018 0.00079 3.11758 D26 -0.00798 0.00006 0.00028 -0.00012 0.00017 -0.00781 D27 3.04076 -0.00002 -0.00060 0.00090 0.00030 3.04106 D28 -1.15344 -0.00001 -0.00041 0.00102 0.00061 -1.15283 D29 0.94227 0.00000 -0.00069 0.00094 0.00025 0.94252 D30 -0.10021 0.00001 -0.00028 0.00119 0.00091 -0.09931 D31 1.98877 0.00002 -0.00009 0.00131 0.00122 1.98999 D32 -2.19870 0.00004 -0.00037 0.00123 0.00086 -2.19784 D33 0.00444 0.00007 0.00039 -0.00062 -0.00022 0.00422 D34 -3.13042 -0.00004 -0.00011 -0.00080 -0.00091 -3.13133 D35 3.12910 0.00012 0.00072 -0.00032 0.00040 3.12950 D36 -0.00576 0.00001 0.00021 -0.00050 -0.00029 -0.00605 D37 0.01155 -0.00008 -0.00039 -0.00019 -0.00058 0.01097 D38 -3.13155 -0.00013 -0.00061 -0.00026 -0.00087 -3.13242 D39 -3.13680 0.00003 0.00012 -0.00000 0.00011 -3.13669 D40 0.00329 -0.00002 -0.00010 -0.00008 -0.00018 0.00311 D41 -0.00710 -0.00012 -0.00093 0.00113 0.00020 -0.00690 D42 -3.13999 -0.00008 -0.00084 0.00117 0.00033 -3.13966 D43 3.13599 -0.00007 -0.00072 0.00120 0.00048 3.13647 D44 0.00310 -0.00003 -0.00063 0.00125 0.00062 0.00372 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.030490 0.001800 NO RMS Displacement 0.006482 0.001200 NO Predicted change in Energy=-3.233810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791739 0.036057 0.813577 2 7 0 0.463300 -0.531948 0.794322 3 6 0 1.402714 -0.419359 1.864917 4 6 0 2.537798 0.390716 1.720732 5 6 0 3.430099 0.461691 2.791534 6 6 0 3.195553 -0.223485 3.977756 7 6 0 2.053278 -1.004152 4.111794 8 6 0 1.161470 -1.103082 3.052357 9 1 0 0.265658 -1.704342 3.137634 10 1 0 1.856830 -1.535355 5.035060 11 1 0 3.900825 -0.142561 4.796263 12 1 0 4.316821 1.078512 2.695478 13 6 0 2.792304 1.164693 0.452914 14 1 0 3.662947 1.811234 0.564518 15 1 0 2.984146 0.504979 -0.400084 16 1 0 1.936015 1.791112 0.191049 17 8 0 -1.265449 0.564061 1.800020 18 6 0 -1.567019 -0.073517 -0.487411 19 1 0 -2.467434 -0.662495 -0.306000 20 1 0 -1.884017 0.925794 -0.787864 21 1 0 -1.003243 -0.533025 -1.300887 22 1 0 0.826230 -0.795528 -0.108826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377724 0.000000 3 C 2.475549 1.428758 0.000000 4 C 3.469082 2.452159 1.401936 0.000000 5 C 4.681601 3.711882 2.396905 1.395655 0.000000 6 C 5.096850 4.206496 2.777900 2.429823 1.389821 7 C 4.478212 3.708992 2.411156 2.810265 2.405706 8 C 3.181948 2.431533 1.391290 2.428772 2.768252 9 H 3.090035 2.627676 2.136326 3.399926 3.850346 10 H 5.225435 4.575217 3.391383 3.893358 3.390690 11 H 6.157422 5.289965 3.861343 3.406042 2.146077 12 H 5.543072 4.588856 3.380158 2.141989 1.084422 13 C 3.774819 2.901622 2.536520 1.507043 2.523913 14 H 4.801824 3.972538 3.431506 2.149573 2.614399 15 H 3.993766 2.975985 2.912998 2.170286 3.222913 16 H 3.302787 2.815926 2.823549 2.159441 3.280574 17 O 1.215014 2.280622 2.844366 3.808021 4.800181 18 C 1.518432 2.444421 3.804256 4.684115 6.000759 19 H 2.132928 3.133202 4.444102 5.501750 6.755694 20 H 2.132913 3.184058 4.432751 5.111929 6.423963 21 H 2.199897 2.557470 3.977922 4.745782 6.114890 22 H 2.039653 1.008400 2.090335 2.771989 4.095463 6 7 8 9 10 6 C 0.000000 7 C 1.390036 0.000000 8 C 2.401572 1.388350 0.000000 9 H 3.388661 2.152867 1.082250 0.000000 10 H 2.151994 1.083139 2.145111 2.482058 0.000000 11 H 1.083472 2.150411 3.386425 4.290064 2.484917 12 H 2.143985 3.386306 3.852655 4.934744 4.284565 13 C 3.809746 4.317112 3.815695 4.671512 5.400134 14 H 4.001091 4.806308 4.576020 5.524652 5.869197 15 H 4.443066 4.847786 4.222245 4.978627 5.913933 16 H 4.470368 4.816585 4.142868 4.867305 5.876743 17 O 5.026261 4.337918 3.199632 3.046170 4.962022 18 C 6.530107 5.926661 4.586350 4.377128 6.660135 19 H 7.114262 6.330124 4.964033 4.518170 6.927343 20 H 7.059321 6.575229 5.304585 5.191171 7.345587 21 H 6.752020 6.233891 4.895067 4.762622 7.023455 22 H 4.758264 4.400318 3.193752 3.417556 5.298023 11 12 13 14 15 11 H 0.000000 12 H 2.465232 0.000000 13 C 4.669306 2.713057 0.000000 14 H 4.667073 2.346364 1.090179 0.000000 15 H 5.316167 3.418694 1.095277 1.759980 0.000000 16 H 5.367268 3.528201 1.092796 1.766969 1.761293 17 O 6.013915 5.676992 4.317501 5.231730 4.785708 18 C 7.603900 6.788043 4.628290 5.657861 4.588615 19 H 8.176683 7.620111 5.619556 6.667737 5.575982 20 H 8.110996 7.113887 4.844025 5.777695 4.901680 21 H 7.834385 6.846245 4.512675 5.545144 4.217602 22 H 5.825753 4.853903 2.832572 3.910955 2.536287 16 17 18 19 20 16 H 0.000000 17 O 3.787323 0.000000 18 C 4.025966 2.393698 0.000000 19 H 5.065335 2.717449 1.091125 0.000000 20 H 4.037288 2.685260 1.090588 1.759326 0.000000 21 H 4.033203 3.299693 1.091208 1.774942 1.779637 22 H 2.830593 3.141226 2.528294 3.302242 3.281689 21 22 21 H 0.000000 22 H 2.199293 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0898700 0.7663334 0.6153414 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.9647751981 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.15D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.001527 0.006010 -0.001790 Rot= 1.000000 0.000090 0.000119 0.000528 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725452226 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000757688 -0.001708936 0.000767163 2 7 0.001664253 0.001861483 -0.001570782 3 6 -0.001890700 0.001314129 0.001360117 4 6 0.000975571 -0.001444322 -0.000711071 5 6 0.000013568 -0.000027857 0.000014958 6 6 -0.000012269 0.000012424 0.000007527 7 6 0.000014989 0.000022035 -0.000027440 8 6 0.000004520 -0.000056016 0.000071410 9 1 -0.000001812 0.000022158 -0.000010027 10 1 -0.000002785 -0.000015987 -0.000001728 11 1 0.000001058 -0.000001769 -0.000002112 12 1 -0.000006068 0.000009813 -0.000005190 13 6 -0.000003283 -0.000067645 0.000047198 14 1 0.000003688 0.000022219 -0.000012109 15 1 -0.000002457 0.000010842 0.000006128 16 1 0.000003328 0.000029115 -0.000007828 17 8 -0.000009779 0.000022854 0.000035944 18 6 0.000036299 0.000014874 0.000015086 19 1 -0.000013134 0.000003143 0.000004074 20 1 -0.000010323 -0.000003299 -0.000002091 21 1 0.000002510 0.000001499 -0.000000299 22 1 -0.000009486 -0.000020756 0.000021071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890700 RMS 0.000596786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001961414 RMS 0.000288810 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 29 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.83D-06 DEPred=-3.23D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 1.1730D+00 1.0438D-01 Trust test= 1.19D+00 RLast= 3.48D-02 DXMaxT set to 6.97D-01 ITU= 1 1 0 Eigenvalues --- 0.00015 0.00217 0.00342 0.01436 0.01664 Eigenvalues --- 0.01907 0.01950 0.02115 0.02205 0.02271 Eigenvalues --- 0.02337 0.02396 0.02565 0.04303 0.05948 Eigenvalues --- 0.06073 0.06388 0.06761 0.12261 0.12876 Eigenvalues --- 0.14423 0.14839 0.15140 0.15631 0.15693 Eigenvalues --- 0.15780 0.15822 0.16055 0.16501 0.19346 Eigenvalues --- 0.20921 0.21163 0.22425 0.22934 0.23289 Eigenvalues --- 0.24234 0.25672 0.30769 0.32702 0.33147 Eigenvalues --- 0.33643 0.34205 0.34389 0.34687 0.34777 Eigenvalues --- 0.35428 0.35474 0.35615 0.35662 0.36346 Eigenvalues --- 0.37679 0.41934 0.42525 0.46601 0.46915 Eigenvalues --- 0.47322 0.47710 0.49245 0.892821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.01056340D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19021 -0.19021 Iteration 1 RMS(Cart)= 0.00141359 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60352 0.00001 -0.00022 0.00005 -0.00017 2.60335 R2 2.29604 0.00004 0.00006 0.00002 0.00009 2.29613 R3 2.86942 -0.00002 0.00004 -0.00010 -0.00007 2.86936 R4 2.69996 -0.00006 -0.00005 -0.00010 -0.00015 2.69981 R5 1.90560 -0.00002 -0.00006 0.00001 -0.00005 1.90555 R6 2.64928 0.00002 0.00002 -0.00001 0.00002 2.64929 R7 2.62916 0.00005 0.00009 0.00006 0.00015 2.62930 R8 2.63741 0.00001 0.00001 0.00003 0.00004 2.63745 R9 2.84790 -0.00003 -0.00008 -0.00007 -0.00015 2.84775 R10 2.62638 -0.00001 -0.00001 -0.00003 -0.00004 2.62634 R11 2.04926 0.00000 -0.00001 0.00001 0.00000 2.04926 R12 2.62679 -0.00001 -0.00002 0.00001 -0.00002 2.62677 R13 2.04747 -0.00000 0.00001 -0.00001 -0.00000 2.04746 R14 2.62360 -0.00001 0.00002 -0.00006 -0.00004 2.62356 R15 2.04684 0.00001 -0.00000 0.00003 0.00002 2.04686 R16 2.04516 -0.00001 -0.00000 -0.00002 -0.00003 2.04513 R17 2.06014 0.00001 -0.00000 0.00005 0.00005 2.06019 R18 2.06977 -0.00001 0.00002 -0.00007 -0.00005 2.06972 R19 2.06509 0.00002 0.00003 0.00003 0.00006 2.06514 R20 2.06193 0.00001 0.00002 -0.00001 0.00001 2.06193 R21 2.06091 -0.00000 -0.00002 0.00004 0.00002 2.06093 R22 2.06208 0.00000 0.00001 -0.00001 -0.00000 2.06208 A1 2.14799 -0.00001 -0.00009 0.00001 -0.00007 2.14791 A2 2.00798 0.00000 0.00004 0.00002 0.00006 2.00804 A3 2.12693 0.00000 0.00004 -0.00002 0.00002 2.12695 A4 2.16035 0.00011 0.00022 0.00010 0.00030 2.16066 A5 2.03548 0.00028 0.00057 -0.00007 0.00048 2.03596 A6 2.04324 -0.00009 0.00015 0.00016 0.00031 2.04355 A7 2.09534 0.00003 0.00004 0.00003 0.00006 2.09541 A8 2.07921 -0.00001 -0.00001 0.00004 0.00003 2.07924 A9 2.10846 -0.00001 -0.00001 -0.00007 -0.00009 2.10837 A10 2.05796 -0.00000 -0.00003 0.00005 0.00002 2.05798 A11 2.11766 0.00001 0.00007 -0.00005 0.00002 2.11768 A12 2.10756 -0.00001 -0.00004 -0.00000 -0.00004 2.10752 A13 2.11985 0.00001 0.00006 -0.00003 0.00003 2.11988 A14 2.07573 -0.00002 -0.00007 -0.00003 -0.00010 2.07563 A15 2.08749 0.00001 0.00001 0.00006 0.00006 2.08756 A16 2.09192 0.00000 -0.00002 -0.00001 -0.00002 2.09190 A17 2.09221 -0.00000 -0.00000 0.00001 0.00001 2.09222 A18 2.09904 0.00000 0.00002 -0.00000 0.00001 2.09905 A19 2.08782 0.00001 0.00001 0.00002 0.00003 2.08785 A20 2.10211 0.00000 0.00001 0.00003 0.00004 2.10215 A21 2.09325 -0.00001 -0.00002 -0.00005 -0.00007 2.09318 A22 2.10004 -0.00000 -0.00001 0.00003 0.00002 2.10007 A23 2.07579 -0.00001 -0.00008 -0.00007 -0.00015 2.07564 A24 2.10732 0.00002 0.00009 0.00004 0.00012 2.10745 A25 1.93192 0.00002 0.00005 0.00009 0.00013 1.93206 A26 1.95564 0.00000 0.00007 -0.00001 0.00006 1.95569 A27 1.94299 0.00002 0.00001 0.00007 0.00008 1.94306 A28 1.87241 -0.00001 -0.00002 0.00001 -0.00001 1.87240 A29 1.88637 -0.00003 -0.00002 -0.00018 -0.00020 1.88617 A30 1.87119 -0.00001 -0.00009 0.00001 -0.00008 1.87111 A31 1.89425 -0.00000 -0.00003 -0.00000 -0.00003 1.89422 A32 1.89476 0.00001 0.00003 0.00002 0.00005 1.89481 A33 1.98813 -0.00000 -0.00004 0.00004 -0.00000 1.98813 A34 1.87607 -0.00001 -0.00001 -0.00010 -0.00011 1.87596 A35 1.89968 0.00000 0.00007 0.00008 0.00014 1.89983 A36 1.90779 -0.00000 -0.00001 -0.00005 -0.00005 1.90774 D1 -0.14080 0.00053 0.00179 -0.00001 0.00178 -0.13903 D2 -2.95771 -0.00052 -0.00151 -0.00070 -0.00221 -2.95992 D3 3.02624 0.00052 0.00165 -0.00040 0.00125 3.02749 D4 0.20933 -0.00053 -0.00165 -0.00109 -0.00274 0.20659 D5 2.05118 0.00001 -0.00032 0.00245 0.00212 2.05330 D6 -2.19786 -0.00000 -0.00034 0.00234 0.00200 -2.19586 D7 -0.06796 0.00000 -0.00036 0.00232 0.00196 -0.06599 D8 -1.06531 0.00000 -0.00045 0.00206 0.00161 -1.06370 D9 0.96885 -0.00001 -0.00047 0.00196 0.00149 0.97033 D10 3.09875 -0.00000 -0.00049 0.00194 0.00145 3.10020 D11 -1.88495 -0.00196 0.00000 0.00000 -0.00000 -1.88495 D12 1.23692 -0.00130 0.00078 -0.00039 0.00039 1.23732 D13 0.93063 -0.00084 0.00339 0.00065 0.00404 0.93466 D14 -2.23068 -0.00019 0.00417 0.00026 0.00443 -2.22625 D15 -3.13483 0.00037 0.00046 -0.00020 0.00026 -3.13458 D16 0.00795 0.00039 0.00057 -0.00023 0.00034 0.00830 D17 0.02681 -0.00030 -0.00034 0.00019 -0.00014 0.02667 D18 -3.11359 -0.00028 -0.00022 0.00017 -0.00006 -3.11364 D19 -3.13410 -0.00035 -0.00060 0.00029 -0.00031 -3.13441 D20 -0.00119 -0.00040 -0.00062 0.00006 -0.00057 -0.00175 D21 -0.01238 0.00031 0.00019 -0.00010 0.00009 -0.01229 D22 3.12054 0.00026 0.00017 -0.00033 -0.00017 3.12037 D23 -0.02282 0.00011 0.00026 -0.00025 0.00001 -0.02281 D24 3.13497 0.00008 0.00014 0.00011 0.00026 3.13523 D25 3.11758 0.00009 0.00015 -0.00022 -0.00007 3.11751 D26 -0.00781 0.00006 0.00003 0.00014 0.00017 -0.00764 D27 3.04106 -0.00001 0.00006 0.00083 0.00089 3.04194 D28 -1.15283 -0.00001 0.00012 0.00089 0.00100 -1.15183 D29 0.94252 -0.00000 0.00005 0.00095 0.00099 0.94352 D30 -0.09931 0.00001 0.00017 0.00080 0.00098 -0.09833 D31 1.98999 0.00001 0.00023 0.00086 0.00109 1.99108 D32 -2.19784 0.00002 0.00016 0.00092 0.00108 -2.19676 D33 0.00422 0.00007 -0.00004 0.00021 0.00016 0.00438 D34 -3.13133 -0.00002 -0.00017 0.00015 -0.00002 -3.13136 D35 3.12950 0.00010 0.00008 -0.00016 -0.00008 3.12942 D36 -0.00605 0.00002 -0.00005 -0.00021 -0.00027 -0.00632 D37 0.01097 -0.00007 -0.00011 -0.00011 -0.00022 0.01075 D38 -3.13242 -0.00011 -0.00017 -0.00013 -0.00030 -3.13272 D39 -3.13669 0.00002 0.00002 -0.00005 -0.00003 -3.13672 D40 0.00311 -0.00002 -0.00003 -0.00008 -0.00011 0.00300 D41 -0.00690 -0.00012 0.00004 0.00005 0.00009 -0.00681 D42 -3.13966 -0.00007 0.00006 0.00029 0.00036 -3.13931 D43 3.13647 -0.00008 0.00009 0.00008 0.00017 3.13665 D44 0.00372 -0.00003 0.00012 0.00032 0.00044 0.00415 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006572 0.001800 NO RMS Displacement 0.001413 0.001200 NO Predicted change in Energy=-1.525165D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791646 0.036712 0.813118 2 7 0 0.463344 -0.531202 0.794254 3 6 0 1.402653 -0.418813 1.864857 4 6 0 2.537847 0.391167 1.720910 5 6 0 3.430232 0.461668 2.791698 6 6 0 3.195722 -0.223871 3.977694 7 6 0 2.053476 -1.004610 4.111466 8 6 0 1.161543 -1.103049 3.052119 9 1 0 0.265566 -1.704065 3.137217 10 1 0 1.857131 -1.536357 5.034457 11 1 0 3.901075 -0.143316 4.796166 12 1 0 4.316875 1.078629 2.695791 13 6 0 2.792355 1.165613 0.453470 14 1 0 3.663638 1.811373 0.564851 15 1 0 2.983037 0.506286 -0.400053 16 1 0 1.936548 1.793076 0.192409 17 8 0 -1.264919 0.566282 1.798988 18 6 0 -1.567245 -0.074347 -0.487514 19 1 0 -2.468681 -0.661327 -0.304677 20 1 0 -1.882633 0.924838 -0.790111 21 1 0 -1.004323 -0.536503 -1.300079 22 1 0 0.825496 -0.798183 -0.108179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377636 0.000000 3 C 2.475602 1.428679 0.000000 4 C 3.469185 2.452145 1.401946 0.000000 5 C 4.681840 3.711873 2.396947 1.395676 0.000000 6 C 5.097210 4.206500 2.777982 2.429846 1.389800 7 C 4.478635 3.708980 2.411220 2.810261 2.405663 8 C 3.182315 2.431552 1.391368 2.428788 2.768232 9 H 3.090217 2.627585 2.136292 3.399880 3.850311 10 H 5.225923 4.575183 3.391434 3.893369 3.390681 11 H 6.157817 5.289967 3.861422 3.406063 2.146064 12 H 5.543197 4.588802 3.380159 2.141948 1.084424 13 C 3.774761 2.901656 2.536471 1.506965 2.523834 14 H 4.802147 3.972677 3.431588 2.149619 2.614390 15 H 3.992558 2.975165 2.912600 2.170237 3.223236 16 H 3.303503 2.816880 2.823929 2.159450 3.280251 17 O 1.215061 2.280538 2.844415 3.807596 4.800090 18 C 1.518397 2.444368 3.804287 4.684615 6.001277 19 H 2.132879 3.133903 4.444426 5.502369 6.756170 20 H 2.132924 3.183374 4.432534 5.111816 6.424206 21 H 2.199865 2.557402 3.977965 4.746989 6.115903 22 H 2.039849 1.008374 2.090431 2.773493 4.096482 6 7 8 9 10 6 C 0.000000 7 C 1.390027 0.000000 8 C 2.401568 1.388326 0.000000 9 H 3.388686 2.152909 1.082237 0.000000 10 H 2.152021 1.083152 2.145055 2.482080 0.000000 11 H 1.083470 2.150410 3.386417 4.290101 2.484965 12 H 2.144007 3.386296 3.852637 4.934709 4.284606 13 C 3.809662 4.317029 3.815672 4.671425 5.400067 14 H 4.001083 4.806336 4.576116 5.524696 5.869254 15 H 4.443314 4.847752 4.222001 4.978211 5.913879 16 H 4.470121 4.816609 4.143201 4.867656 5.876807 17 O 5.026771 4.339009 3.200738 3.047576 4.963522 18 C 6.530414 5.926687 4.586231 4.376512 6.660029 19 H 7.114460 6.330092 4.964044 4.517748 6.927098 20 H 7.059829 6.575802 5.304910 5.191320 7.346353 21 H 6.752260 6.233304 4.894240 4.760822 7.022391 22 H 4.758379 4.399540 3.192704 3.415661 5.296780 11 12 13 14 15 11 H 0.000000 12 H 2.465282 0.000000 13 C 4.669214 2.712882 0.000000 14 H 4.667036 2.346176 1.090205 0.000000 15 H 5.316528 3.419203 1.095251 1.759974 0.000000 16 H 5.366895 3.527508 1.092826 1.766887 1.761244 17 O 6.014491 5.676547 4.316374 5.231063 4.783776 18 C 7.604246 6.788642 4.629154 5.659112 4.588012 19 H 8.176841 7.620632 5.620587 6.669007 5.576168 20 H 8.111641 7.114005 4.843550 5.777801 4.899191 21 H 7.834649 6.847684 4.515185 5.548003 4.218589 22 H 5.825860 4.855348 2.835574 3.913797 2.538073 16 17 18 19 20 16 H 0.000000 17 O 3.786226 0.000000 18 C 4.028167 2.393720 0.000000 19 H 5.067270 2.716887 1.091128 0.000000 20 H 4.037985 2.685808 1.090598 1.759267 0.000000 21 H 4.037719 3.299737 1.091207 1.775036 1.779611 22 H 2.835386 3.141478 2.528447 3.302868 3.281431 21 22 21 H 0.000000 22 H 2.199395 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0900974 0.7661771 0.6153419 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.9568800808 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.15D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000296 0.000853 -0.000311 Rot= 1.000000 -0.000010 0.000021 0.000046 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725452388 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000735807 -0.001656866 0.000802262 2 7 0.001606257 0.001819957 -0.001586853 3 6 -0.001822633 0.001283811 0.001448478 4 6 0.000955710 -0.001454677 -0.000684365 5 6 -0.000000245 0.000002706 0.000004628 6 6 0.000000350 -0.000003381 -0.000002540 7 6 -0.000001811 -0.000000819 0.000000499 8 6 0.000002308 0.000001149 0.000003639 9 1 -0.000001673 0.000000620 -0.000000402 10 1 -0.000000056 -0.000002059 -0.000001396 11 1 0.000000491 -0.000001026 0.000000026 12 1 -0.000001031 -0.000000292 -0.000000626 13 6 -0.000000896 -0.000010485 -0.000001271 14 1 0.000000041 0.000004561 -0.000000196 15 1 -0.000001721 0.000002745 0.000001581 16 1 0.000002426 0.000004568 0.000001024 17 8 -0.000001729 0.000004250 0.000006712 18 6 0.000012367 0.000006163 0.000012825 19 1 -0.000004458 -0.000000422 -0.000002943 20 1 -0.000002330 -0.000000669 0.000000089 21 1 -0.000001603 -0.000000276 -0.000000557 22 1 -0.000003957 0.000000440 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822633 RMS 0.000589137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001942564 RMS 0.000285750 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 29 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.62D-07 DEPred=-1.53D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.98D-03 DXMaxT set to 6.97D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00015 0.00213 0.00333 0.01423 0.01663 Eigenvalues --- 0.01873 0.01944 0.02089 0.02204 0.02271 Eigenvalues --- 0.02339 0.02407 0.02575 0.04298 0.05936 Eigenvalues --- 0.06052 0.06386 0.06754 0.12241 0.12743 Eigenvalues --- 0.14344 0.14771 0.15063 0.15632 0.15712 Eigenvalues --- 0.15776 0.15862 0.16045 0.16489 0.19390 Eigenvalues --- 0.20881 0.21192 0.22418 0.22895 0.23272 Eigenvalues --- 0.24271 0.25603 0.30770 0.32689 0.33089 Eigenvalues --- 0.33584 0.34222 0.34358 0.34680 0.34775 Eigenvalues --- 0.35443 0.35478 0.35615 0.35672 0.36343 Eigenvalues --- 0.37703 0.41680 0.42540 0.46597 0.46875 Eigenvalues --- 0.47326 0.47709 0.49307 0.891131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.02535968D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06585 -0.06567 -0.00018 Iteration 1 RMS(Cart)= 0.00014028 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60335 -0.00000 -0.00001 0.00000 -0.00001 2.60334 R2 2.29613 0.00001 0.00001 0.00001 0.00001 2.29615 R3 2.86936 -0.00001 -0.00000 -0.00003 -0.00004 2.86932 R4 2.69981 -0.00001 -0.00001 -0.00001 -0.00002 2.69979 R5 1.90555 -0.00000 -0.00000 -0.00000 -0.00000 1.90555 R6 2.64929 0.00000 0.00000 0.00001 0.00001 2.64930 R7 2.62930 0.00000 0.00001 -0.00000 0.00001 2.62931 R8 2.63745 0.00000 0.00000 0.00000 0.00000 2.63745 R9 2.84775 0.00000 -0.00001 0.00000 -0.00001 2.84774 R10 2.62634 0.00000 -0.00000 0.00000 -0.00000 2.62634 R11 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R12 2.62677 0.00000 -0.00000 0.00000 -0.00000 2.62677 R13 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R14 2.62356 -0.00000 -0.00000 -0.00000 -0.00001 2.62355 R15 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R16 2.04513 0.00000 -0.00000 0.00000 0.00000 2.04513 R17 2.06019 0.00000 0.00000 0.00001 0.00001 2.06020 R18 2.06972 -0.00000 -0.00000 -0.00001 -0.00001 2.06971 R19 2.06514 0.00000 0.00000 0.00000 0.00001 2.06515 R20 2.06193 0.00000 0.00000 0.00001 0.00001 2.06195 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 A1 2.14791 -0.00000 -0.00000 -0.00000 -0.00001 2.14790 A2 2.00804 0.00000 0.00000 0.00001 0.00001 2.00805 A3 2.12695 0.00000 0.00000 -0.00000 -0.00000 2.12695 A4 2.16066 0.00009 0.00002 -0.00002 0.00000 2.16066 A5 2.03596 0.00027 0.00003 -0.00002 0.00001 2.03597 A6 2.04355 -0.00007 0.00002 0.00003 0.00005 2.04360 A7 2.09541 0.00000 0.00000 0.00000 0.00001 2.09541 A8 2.07924 -0.00000 0.00000 0.00000 0.00000 2.07924 A9 2.10837 0.00001 -0.00001 -0.00000 -0.00001 2.10836 A10 2.05798 -0.00000 0.00000 -0.00000 -0.00000 2.05798 A11 2.11768 0.00000 0.00000 -0.00000 -0.00000 2.11767 A12 2.10752 0.00000 -0.00000 0.00001 0.00000 2.10753 A13 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 A14 2.07563 -0.00000 -0.00001 -0.00001 -0.00001 2.07562 A15 2.08756 0.00000 0.00000 0.00001 0.00001 2.08757 A16 2.09190 0.00000 -0.00000 0.00000 0.00000 2.09190 A17 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A18 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A19 2.08785 -0.00000 0.00000 -0.00001 -0.00000 2.08785 A20 2.10215 0.00000 0.00000 0.00001 0.00001 2.10216 A21 2.09318 0.00000 -0.00000 -0.00000 -0.00001 2.09317 A22 2.10007 -0.00000 0.00000 0.00001 0.00001 2.10008 A23 2.07564 0.00000 -0.00001 -0.00000 -0.00001 2.07562 A24 2.10745 0.00000 0.00001 -0.00001 0.00000 2.10745 A25 1.93206 0.00000 0.00001 0.00000 0.00001 1.93207 A26 1.95569 0.00000 0.00000 0.00002 0.00003 1.95572 A27 1.94306 0.00000 0.00001 -0.00001 -0.00000 1.94306 A28 1.87240 0.00000 -0.00000 0.00001 0.00001 1.87241 A29 1.88617 -0.00000 -0.00001 -0.00004 -0.00005 1.88612 A30 1.87111 -0.00000 -0.00001 0.00001 0.00000 1.87111 A31 1.89422 0.00000 -0.00000 0.00003 0.00003 1.89425 A32 1.89481 0.00000 0.00000 0.00001 0.00001 1.89482 A33 1.98813 0.00000 -0.00000 0.00001 0.00001 1.98814 A34 1.87596 -0.00000 -0.00001 -0.00003 -0.00003 1.87592 A35 1.89983 -0.00000 0.00001 -0.00002 -0.00001 1.89981 A36 1.90774 -0.00000 -0.00000 -0.00000 -0.00000 1.90773 D1 -0.13903 0.00052 0.00012 0.00001 0.00013 -0.13890 D2 -2.95992 -0.00051 -0.00015 0.00006 -0.00009 -2.96002 D3 3.02749 0.00052 0.00008 0.00001 0.00009 3.02758 D4 0.20659 -0.00052 -0.00018 0.00005 -0.00013 0.20646 D5 2.05330 0.00000 0.00014 -0.00008 0.00006 2.05336 D6 -2.19586 -0.00000 0.00013 -0.00009 0.00004 -2.19581 D7 -0.06599 0.00000 0.00013 -0.00007 0.00005 -0.06594 D8 -1.06370 -0.00000 0.00011 -0.00008 0.00002 -1.06368 D9 0.97033 -0.00000 0.00010 -0.00009 0.00000 0.97034 D10 3.10020 0.00000 0.00009 -0.00008 0.00001 3.10021 D11 -1.88495 -0.00194 -0.00000 0.00000 -0.00000 -1.88496 D12 1.23732 -0.00129 0.00003 -0.00007 -0.00004 1.23727 D13 0.93466 -0.00085 0.00027 -0.00005 0.00022 0.93488 D14 -2.22625 -0.00020 0.00030 -0.00012 0.00017 -2.22608 D15 -3.13458 0.00036 0.00002 -0.00005 -0.00003 -3.13461 D16 0.00830 0.00038 0.00002 -0.00001 0.00001 0.00831 D17 0.02667 -0.00030 -0.00001 0.00002 0.00001 0.02668 D18 -3.11364 -0.00028 -0.00000 0.00005 0.00005 -3.11359 D19 -3.13441 -0.00035 -0.00002 0.00000 -0.00002 -3.13443 D20 -0.00175 -0.00039 -0.00004 0.00002 -0.00002 -0.00177 D21 -0.01229 0.00031 0.00001 -0.00007 -0.00006 -0.01235 D22 3.12037 0.00026 -0.00001 -0.00005 -0.00006 3.12031 D23 -0.02281 0.00012 0.00000 0.00005 0.00005 -0.02275 D24 3.13523 0.00008 0.00002 -0.00001 0.00001 3.13524 D25 3.11751 0.00009 -0.00000 0.00002 0.00001 3.11753 D26 -0.00764 0.00005 0.00001 -0.00004 -0.00003 -0.00767 D27 3.04194 -0.00001 0.00006 0.00027 0.00033 3.04228 D28 -1.15183 -0.00001 0.00007 0.00030 0.00037 -1.15146 D29 0.94352 -0.00001 0.00007 0.00032 0.00039 0.94390 D30 -0.09833 0.00001 0.00006 0.00031 0.00037 -0.09796 D31 1.99108 0.00001 0.00007 0.00034 0.00041 1.99149 D32 -2.19676 0.00001 0.00007 0.00036 0.00043 -2.19633 D33 0.00438 0.00006 0.00001 -0.00008 -0.00007 0.00431 D34 -3.13136 -0.00002 -0.00000 -0.00004 -0.00004 -3.13140 D35 3.12942 0.00010 -0.00001 -0.00002 -0.00003 3.12940 D36 -0.00632 0.00002 -0.00002 0.00002 0.00000 -0.00631 D37 0.01075 -0.00006 -0.00001 0.00003 0.00002 0.01077 D38 -3.13272 -0.00010 -0.00002 0.00003 0.00001 -3.13271 D39 -3.13672 0.00002 -0.00000 -0.00001 -0.00001 -3.13673 D40 0.00300 -0.00002 -0.00001 -0.00001 -0.00002 0.00298 D41 -0.00681 -0.00012 0.00001 0.00004 0.00004 -0.00677 D42 -3.13931 -0.00008 0.00002 0.00002 0.00004 -3.13926 D43 3.13665 -0.00008 0.00001 0.00004 0.00005 3.13670 D44 0.00415 -0.00004 0.00003 0.00002 0.00005 0.00420 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000666 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-7.295134D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3776 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2151 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5184 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4287 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0084 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4019 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3914 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3957 -DE/DX = 0.0 ! ! R9 R(4,13) 1.507 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3898 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0844 -DE/DX = 0.0 ! ! R12 R(6,7) 1.39 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3883 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0953 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0928 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0911 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0906 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.0663 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.0523 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.8655 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.7965 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 116.652 -DE/DX = 0.0003 ! ! A6 A(3,2,22) 117.0867 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 120.058 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.1317 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.8009 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9138 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.3339 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.7523 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4602 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.925 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6082 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.8569 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.8756 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.2667 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.6252 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.4445 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.9302 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.3251 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.9251 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.7477 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.6986 -DE/DX = 0.0 ! ! A26 A(4,13,15) 112.053 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.3293 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.2806 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.0694 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.2065 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5306 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5646 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.9113 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4844 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.852 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.3053 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -7.9657 -DE/DX = 0.0005 ! ! D2 D(17,1,2,22) -169.5912 -DE/DX = -0.0005 ! ! D3 D(18,1,2,3) 173.4625 -DE/DX = 0.0005 ! ! D4 D(18,1,2,22) 11.837 -DE/DX = -0.0005 ! ! D5 D(2,1,18,19) 117.6454 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -125.8133 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -3.7811 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -60.9453 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 55.5959 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 177.6282 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -107.9999 -DE/DX = -0.0019 ! ! D12 D(1,2,3,8) 70.8929 -DE/DX = -0.0013 ! ! D13 D(22,2,3,4) 53.5523 -DE/DX = -0.0008 ! ! D14 D(22,2,3,8) -127.5549 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) -179.5979 -DE/DX = 0.0004 ! ! D16 D(2,3,4,13) 0.4755 -DE/DX = 0.0004 ! ! D17 D(8,3,4,5) 1.528 -DE/DX = -0.0003 ! ! D18 D(8,3,4,13) -178.3986 -DE/DX = -0.0003 ! ! D19 D(2,3,8,7) -179.5886 -DE/DX = -0.0003 ! ! D20 D(2,3,8,9) -0.1005 -DE/DX = -0.0004 ! ! D21 D(4,3,8,7) -0.7042 -DE/DX = 0.0003 ! ! D22 D(4,3,8,9) 178.7839 -DE/DX = 0.0003 ! ! D23 D(3,4,5,6) -1.3067 -DE/DX = 0.0001 ! ! D24 D(3,4,5,12) 179.6353 -DE/DX = 0.0001 ! ! D25 D(13,4,5,6) 178.6203 -DE/DX = 0.0001 ! ! D26 D(13,4,5,12) -0.4377 -DE/DX = 0.0001 ! ! D27 D(3,4,13,14) 174.2906 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -65.9948 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 54.0595 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -5.6339 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 114.0807 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -125.865 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.2511 -DE/DX = 0.0001 ! ! D34 D(4,5,6,11) -179.4135 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 179.3028 -DE/DX = 0.0001 ! ! D36 D(12,5,6,11) -0.3618 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.6161 -DE/DX = -0.0001 ! ! D38 D(5,6,7,10) -179.4915 -DE/DX = -0.0001 ! ! D39 D(11,6,7,8) -179.7206 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.1718 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.3903 -DE/DX = -0.0001 ! ! D42 D(6,7,8,9) -179.869 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) 179.7167 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) 0.238 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03040698 RMS(Int)= 0.01150158 Iteration 2 RMS(Cart)= 0.00063043 RMS(Int)= 0.01149462 Iteration 3 RMS(Cart)= 0.00000894 RMS(Int)= 0.01149462 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01149462 Iteration 1 RMS(Cart)= 0.01676710 RMS(Int)= 0.00626895 Iteration 2 RMS(Cart)= 0.00921211 RMS(Int)= 0.00699749 Iteration 3 RMS(Cart)= 0.00503758 RMS(Int)= 0.00790355 Iteration 4 RMS(Cart)= 0.00274759 RMS(Int)= 0.00850089 Iteration 5 RMS(Cart)= 0.00149644 RMS(Int)= 0.00885003 Iteration 6 RMS(Cart)= 0.00081438 RMS(Int)= 0.00904616 Iteration 7 RMS(Cart)= 0.00044300 RMS(Int)= 0.00915453 Iteration 8 RMS(Cart)= 0.00024093 RMS(Int)= 0.00921395 Iteration 9 RMS(Cart)= 0.00013101 RMS(Int)= 0.00924640 Iteration 10 RMS(Cart)= 0.00007124 RMS(Int)= 0.00926408 Iteration 11 RMS(Cart)= 0.00003873 RMS(Int)= 0.00927371 Iteration 12 RMS(Cart)= 0.00002106 RMS(Int)= 0.00927894 Iteration 13 RMS(Cart)= 0.00001145 RMS(Int)= 0.00928179 Iteration 14 RMS(Cart)= 0.00000623 RMS(Int)= 0.00928334 Iteration 15 RMS(Cart)= 0.00000338 RMS(Int)= 0.00928418 Iteration 16 RMS(Cart)= 0.00000184 RMS(Int)= 0.00928464 Iteration 17 RMS(Cart)= 0.00000100 RMS(Int)= 0.00928489 Iteration 18 RMS(Cart)= 0.00000054 RMS(Int)= 0.00928503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749599 0.063790 0.801273 2 7 0 0.454880 -0.605685 0.811420 3 6 0 1.410441 -0.483883 1.866507 4 6 0 2.510717 0.373450 1.722252 5 6 0 3.402582 0.479240 2.790643 6 6 0 3.194989 -0.209530 3.979559 7 6 0 2.077821 -1.024224 4.120596 8 6 0 1.187533 -1.157453 3.063657 9 1 0 0.307731 -1.780773 3.157101 10 1 0 1.897963 -1.553168 5.048559 11 1 0 3.898129 -0.100246 4.796647 12 1 0 4.265273 1.128897 2.691511 13 6 0 2.730454 1.159169 0.455203 14 1 0 3.574777 1.840114 0.565488 15 1 0 2.946192 0.509163 -0.399533 16 1 0 1.848977 1.751318 0.196746 17 8 0 -1.180854 0.668044 1.763552 18 6 0 -1.527973 -0.033076 -0.498818 19 1 0 -2.475472 -0.536827 -0.299133 20 1 0 -1.759295 0.976637 -0.841079 21 1 0 -1.002346 -0.570886 -1.289941 22 1 0 0.794170 -0.894070 -0.093354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378067 0.000000 3 C 2.469907 1.428685 0.000000 4 C 3.402022 2.452507 1.402297 0.000000 5 C 4.622856 3.712591 2.397970 1.395734 0.000000 6 C 5.073064 4.207403 2.779365 2.429718 1.389612 7 C 4.493994 3.709415 2.412112 2.809439 2.405030 8 C 3.219052 2.431830 1.391601 2.427725 2.767624 9 H 3.173372 2.627681 2.136241 3.398914 3.849682 10 H 5.259617 4.575321 3.392123 3.892511 3.390095 11 H 6.131174 5.290885 3.862834 3.406053 2.146025 12 H 5.464101 4.589402 3.381088 2.142109 1.084489 13 C 3.664750 2.901696 2.536500 1.507001 2.523556 14 H 4.680935 3.971924 3.431904 2.149751 2.613990 15 H 3.911414 2.985955 2.911977 2.170260 3.222795 16 H 3.156866 2.806563 2.824277 2.159535 3.280270 17 O 1.215353 2.281351 2.837665 3.703537 4.700898 18 C 1.518383 2.444649 3.798982 4.627033 5.949235 19 H 2.133136 3.134490 4.448946 5.456801 6.717933 20 H 2.133095 3.183876 4.417167 5.016722 6.331017 21 H 2.199970 2.557427 3.973949 4.722996 6.095680 22 H 2.025112 1.008415 2.095017 2.801708 4.123982 6 7 8 9 10 6 C 0.000000 7 C 1.389849 0.000000 8 C 2.401524 1.388339 0.000000 9 H 3.388436 2.152651 1.082271 0.000000 10 H 2.151836 1.083164 2.145026 2.481583 0.000000 11 H 1.083504 2.150418 3.386484 4.289899 2.484976 12 H 2.143820 3.385729 3.852061 4.934075 4.284075 13 C 3.809227 4.316044 3.814626 4.670450 5.398956 14 H 4.000146 4.804592 4.574406 5.522760 5.867196 15 H 4.444645 4.851486 4.226603 4.985472 5.918927 16 H 4.468372 4.811715 4.137347 4.859508 5.870444 17 O 4.982853 4.363300 3.260670 3.186623 5.020375 18 C 6.511019 5.943325 4.618379 4.448596 6.694857 19 H 7.111150 6.364278 5.011101 4.608598 6.982670 20 H 7.013592 6.583701 5.337143 5.278386 7.379924 21 H 6.746542 6.242344 4.908507 4.791275 7.039407 22 H 4.777148 4.407048 3.192307 3.404163 5.300192 11 12 13 14 15 11 H 0.000000 12 H 2.465194 0.000000 13 C 4.668803 2.712500 0.000000 14 H 4.666076 2.345760 1.090289 0.000000 15 H 5.317692 3.417397 1.095274 1.760062 0.000000 16 H 5.365296 3.528420 1.092906 1.766986 1.761357 17 O 5.965400 5.543806 4.153469 5.042333 4.662261 18 C 7.582153 6.714915 4.523915 5.538921 4.507996 19 H 8.171925 7.560174 5.526942 6.557662 5.522555 20 H 8.059161 6.985542 4.676699 5.583578 4.749221 21 H 7.828327 6.818286 4.469051 5.495961 4.189305 22 H 5.846094 4.888397 2.875048 3.954948 2.587277 16 17 18 19 20 16 H 0.000000 17 O 3.578860 0.000000 18 C 3.882224 2.393821 0.000000 19 H 4.917557 2.717060 1.091510 0.000000 20 H 3.833645 2.685875 1.090951 1.759883 0.000000 21 H 3.966474 3.300095 1.091512 1.775658 1.780246 22 H 2.862666 3.128741 2.509594 3.295531 3.252510 21 22 21 H 0.000000 22 H 2.182599 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1049064 0.7689654 0.6258816 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.0085019528 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.16D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.019709 0.004000 -0.005802 Rot= 0.999992 0.001563 0.000571 0.003597 Ang= 0.45 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724640422 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001637526 -0.000389078 0.002490567 2 7 0.000629571 0.001065617 -0.004122156 3 6 -0.002837220 0.004834550 0.004117312 4 6 0.001878196 -0.002349181 -0.001187454 5 6 0.000102872 0.000137629 -0.000330472 6 6 -0.000322240 -0.000013949 0.000060913 7 6 0.000216679 -0.000221355 0.000271998 8 6 0.000548900 -0.000996621 -0.001337402 9 1 -0.000111133 -0.000150439 -0.000122161 10 1 -0.000024641 0.000046494 0.000015848 11 1 -0.000000688 -0.000048989 -0.000019107 12 1 -0.000047635 -0.000002793 0.000013051 13 6 0.000137626 -0.000094001 -0.000140607 14 1 -0.000082177 0.000021567 0.000032783 15 1 -0.000098091 -0.000028814 0.000121459 16 1 0.000128885 0.000035711 0.000129732 17 8 0.000116309 -0.000379999 -0.000499447 18 6 -0.000322513 -0.000169984 -0.000055810 19 1 0.000225329 0.000123884 -0.000110981 20 1 0.000033982 -0.000206050 0.000075874 21 1 -0.000171976 0.000044968 0.000118415 22 1 0.001637491 -0.001259166 0.000477645 ------------------------------------------------------------------- Cartesian Forces: Max 0.004834550 RMS 0.001201492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002776451 RMS 0.000574533 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 30 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00015 0.00213 0.00336 0.01424 0.01663 Eigenvalues --- 0.01875 0.01946 0.02089 0.02204 0.02271 Eigenvalues --- 0.02339 0.02407 0.02576 0.04298 0.05935 Eigenvalues --- 0.06052 0.06385 0.06754 0.12241 0.12609 Eigenvalues --- 0.14347 0.14760 0.15064 0.15633 0.15709 Eigenvalues --- 0.15774 0.15859 0.16045 0.16489 0.19384 Eigenvalues --- 0.20878 0.21177 0.22417 0.22882 0.23261 Eigenvalues --- 0.24264 0.25598 0.30768 0.32689 0.33083 Eigenvalues --- 0.33579 0.34222 0.34357 0.34680 0.34776 Eigenvalues --- 0.35440 0.35477 0.35615 0.35671 0.36342 Eigenvalues --- 0.37693 0.41673 0.42532 0.46596 0.46870 Eigenvalues --- 0.47325 0.47708 0.49294 0.891131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.57124940D-04 EMin= 1.45528077D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05087018 RMS(Int)= 0.00183112 Iteration 2 RMS(Cart)= 0.00244970 RMS(Int)= 0.00032620 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00032620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032620 Iteration 1 RMS(Cart)= 0.00006286 RMS(Int)= 0.00002351 Iteration 2 RMS(Cart)= 0.00003439 RMS(Int)= 0.00002627 Iteration 3 RMS(Cart)= 0.00001881 RMS(Int)= 0.00002968 Iteration 4 RMS(Cart)= 0.00001029 RMS(Int)= 0.00003194 Iteration 5 RMS(Cart)= 0.00000563 RMS(Int)= 0.00003326 Iteration 6 RMS(Cart)= 0.00000308 RMS(Int)= 0.00003401 Iteration 7 RMS(Cart)= 0.00000168 RMS(Int)= 0.00003443 Iteration 8 RMS(Cart)= 0.00000092 RMS(Int)= 0.00003466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60417 0.00104 0.00000 -0.00411 -0.00411 2.60006 R2 2.29669 -0.00063 0.00000 0.00045 0.00045 2.29714 R3 2.86933 0.00011 0.00000 -0.00079 -0.00079 2.86854 R4 2.69982 0.00096 0.00000 0.00578 0.00578 2.70561 R5 1.90563 0.00048 0.00000 0.00047 0.00047 1.90610 R6 2.64996 0.00007 0.00000 -0.00174 -0.00171 2.64825 R7 2.62974 -0.00064 0.00000 -0.00147 -0.00143 2.62832 R8 2.63755 -0.00017 0.00000 0.00031 0.00031 2.63786 R9 2.84782 -0.00014 0.00000 -0.00097 -0.00097 2.84684 R10 2.62599 0.00029 0.00000 0.00064 0.00060 2.62659 R11 2.04939 -0.00004 0.00000 -0.00024 -0.00024 2.04915 R12 2.62643 -0.00004 0.00000 -0.00004 -0.00008 2.62636 R13 2.04753 -0.00002 0.00000 0.00008 0.00008 2.04761 R14 2.62358 0.00012 0.00000 0.00037 0.00037 2.62395 R15 2.04688 -0.00000 0.00000 -0.00001 -0.00001 2.04687 R16 2.04520 0.00017 0.00000 0.00095 0.00095 2.04614 R17 2.06035 -0.00005 0.00000 0.00025 0.00025 2.06059 R18 2.06977 -0.00010 0.00000 -0.00129 -0.00129 2.06848 R19 2.06529 -0.00012 0.00000 -0.00065 -0.00065 2.06464 R20 2.06265 -0.00027 0.00000 -0.00050 -0.00050 2.06215 R21 2.06160 -0.00022 0.00000 -0.00071 -0.00071 2.06089 R22 2.06266 -0.00019 0.00000 -0.00064 -0.00064 2.06202 A1 2.14820 0.00003 0.00000 -0.00292 -0.00292 2.14527 A2 2.00796 0.00011 0.00000 0.00217 0.00217 2.01013 A3 2.12675 -0.00014 0.00000 0.00080 0.00080 2.12755 A4 2.15150 -0.00045 0.00000 0.00130 -0.00036 2.15113 A5 2.01131 0.00243 0.00000 0.03339 0.03183 2.04314 A6 2.05098 -0.00146 0.00000 0.00293 0.00107 2.05205 A7 2.09548 0.00103 0.00000 0.00429 0.00383 2.09931 A8 2.07934 -0.00131 0.00000 -0.00403 -0.00450 2.07484 A9 2.10610 0.00040 0.00000 0.00311 0.00280 2.10889 A10 2.05892 -0.00022 0.00000 -0.00184 -0.00179 2.05713 A11 2.11725 0.00022 0.00000 0.00034 0.00031 2.11755 A12 2.10702 -0.00000 0.00000 0.00150 0.00147 2.10850 A13 2.11986 -0.00009 0.00000 -0.00015 -0.00018 2.11968 A14 2.07572 0.00004 0.00000 0.00017 0.00017 2.07589 A15 2.08744 0.00005 0.00000 0.00007 0.00008 2.08751 A16 2.09144 0.00016 0.00000 0.00205 0.00199 2.09344 A17 2.09239 -0.00006 0.00000 -0.00104 -0.00102 2.09138 A18 2.09928 -0.00010 0.00000 -0.00095 -0.00093 2.09835 A19 2.08799 -0.00022 0.00000 -0.00258 -0.00259 2.08540 A20 2.10210 0.00011 0.00000 0.00098 0.00099 2.10308 A21 2.09309 0.00011 0.00000 0.00160 0.00161 2.09470 A22 2.10105 0.00000 0.00000 0.00047 0.00053 2.10158 A23 2.07517 -0.00011 0.00000 -0.00200 -0.00203 2.07314 A24 2.10695 0.00011 0.00000 0.00152 0.00148 2.10843 A25 1.93211 0.00001 0.00000 0.00064 0.00064 1.93275 A26 1.95566 -0.00010 0.00000 -0.00088 -0.00088 1.95477 A27 1.94305 -0.00004 0.00000 -0.00158 -0.00158 1.94147 A28 1.87240 0.00011 0.00000 0.00260 0.00260 1.87500 A29 1.88611 -0.00005 0.00000 -0.00039 -0.00039 1.88572 A30 1.87115 0.00009 0.00000 -0.00026 -0.00026 1.87089 A31 1.89420 0.00006 0.00000 0.00024 0.00024 1.89444 A32 1.89471 -0.00002 0.00000 0.00122 0.00122 1.89592 A33 1.98795 0.00009 0.00000 -0.00017 -0.00017 1.98778 A34 1.87600 -0.00003 0.00000 -0.00103 -0.00103 1.87496 A35 1.89993 -0.00009 0.00000 -0.00023 -0.00023 1.89970 A36 1.90789 -0.00001 0.00000 -0.00009 -0.00009 1.90781 D1 -0.17986 0.00063 0.00000 0.06294 0.06354 -0.11632 D2 -2.91912 -0.00053 0.00000 -0.04236 -0.04296 -2.96208 D3 2.98662 0.00080 0.00000 0.06082 0.06142 3.04804 D4 0.24736 -0.00035 0.00000 -0.04449 -0.04508 0.20228 D5 2.05336 -0.00007 0.00000 0.00223 0.00223 2.05559 D6 -2.19581 -0.00009 0.00000 0.00179 0.00179 -2.19402 D7 -0.06594 -0.00005 0.00000 0.00246 0.00246 -0.06348 D8 -1.06368 0.00010 0.00000 0.00019 0.00019 -1.06349 D9 0.97033 0.00008 0.00000 -0.00024 -0.00025 0.97009 D10 3.10021 0.00012 0.00000 0.00042 0.00042 3.10063 D11 -1.72788 -0.00278 0.00000 0.00000 0.00000 -1.72787 D12 1.34197 -0.00103 0.00000 0.05356 0.05362 1.39559 D13 1.00291 -0.00076 0.00000 0.11398 0.11357 1.11648 D14 -2.21043 0.00098 0.00000 0.16754 0.16718 -2.04325 D15 3.11958 0.00090 0.00000 0.02744 0.02764 -3.13597 D16 -0.02258 0.00096 0.00000 0.03244 0.03262 0.01005 D17 0.05084 -0.00080 0.00000 -0.02665 -0.02672 0.02411 D18 -3.09131 -0.00075 0.00000 -0.02165 -0.02175 -3.11306 D19 -3.10658 -0.00096 0.00000 -0.02976 -0.02970 -3.13628 D20 0.02948 -0.00102 0.00000 -0.03248 -0.03245 -0.00297 D21 -0.03718 0.00082 0.00000 0.02418 0.02426 -0.01292 D22 3.09888 0.00077 0.00000 0.02146 0.02151 3.12039 D23 -0.03208 0.00029 0.00000 0.01341 0.01344 -0.01864 D24 3.12919 0.00022 0.00000 0.00845 0.00846 3.13764 D25 3.11007 0.00024 0.00000 0.00844 0.00849 3.11856 D26 -0.01185 0.00016 0.00000 0.00348 0.00350 -0.00834 D27 3.04324 -0.00004 0.00000 0.00763 0.00763 3.05087 D28 -1.15052 0.00003 0.00000 0.01077 0.01078 -1.13974 D29 0.94485 0.00005 0.00000 0.00874 0.00874 0.95359 D30 -0.09892 0.00002 0.00000 0.01276 0.01275 -0.08617 D31 1.99050 0.00009 0.00000 0.01591 0.01590 2.00640 D32 -2.19731 0.00011 0.00000 0.01387 0.01387 -2.18345 D33 -0.00080 0.00022 0.00000 0.00260 0.00259 0.00179 D34 -3.12986 -0.00005 0.00000 -0.00332 -0.00334 -3.13319 D35 3.12099 0.00030 0.00000 0.00760 0.00761 3.12860 D36 -0.00807 0.00002 0.00000 0.00167 0.00168 -0.00638 D37 0.01570 -0.00021 0.00000 -0.00564 -0.00565 0.01005 D38 -3.12448 -0.00029 0.00000 -0.00796 -0.00795 -3.13243 D39 -3.13848 0.00006 0.00000 0.00031 0.00030 -3.13818 D40 0.00452 -0.00001 0.00000 -0.00201 -0.00200 0.00253 D41 0.00315 -0.00031 0.00000 -0.00770 -0.00768 -0.00453 D42 -3.13281 -0.00025 0.00000 -0.00491 -0.00486 -3.13767 D43 -3.13985 -0.00023 0.00000 -0.00539 -0.00539 3.13794 D44 0.00738 -0.00017 0.00000 -0.00260 -0.00258 0.00480 Item Value Threshold Converged? Maximum Force 0.001952 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.217486 0.001800 NO RMS Displacement 0.050701 0.001200 NO Predicted change in Energy=-2.442535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740403 0.106898 0.773257 2 7 0 0.454476 -0.574413 0.807318 3 6 0 1.401686 -0.445275 1.873156 4 6 0 2.513733 0.395793 1.732224 5 6 0 3.408716 0.478498 2.800257 6 6 0 3.199751 -0.229460 3.977982 7 6 0 2.080762 -1.043257 4.108997 8 6 0 1.185905 -1.150026 3.052655 9 1 0 0.305350 -1.774989 3.132897 10 1 0 1.904685 -1.592327 5.025922 11 1 0 3.907524 -0.139785 4.793513 12 1 0 4.277227 1.121237 2.708491 13 6 0 2.738863 1.192268 0.473478 14 1 0 3.599130 1.853224 0.583446 15 1 0 2.928688 0.548116 -0.390911 16 1 0 1.868268 1.807071 0.233120 17 8 0 -1.141859 0.783133 1.700190 18 6 0 -1.547447 -0.068291 -0.500404 19 1 0 -2.497253 -0.542077 -0.247014 20 1 0 -1.772842 0.917662 -0.908382 21 1 0 -1.046530 -0.668031 -1.262018 22 1 0 0.778657 -0.975966 -0.059321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375893 0.000000 3 C 2.470469 1.431745 0.000000 4 C 3.404773 2.457090 1.401395 0.000000 5 C 4.632711 3.715906 2.396048 1.395897 0.000000 6 C 5.090011 4.208163 2.776672 2.430018 1.389930 7 C 4.517631 3.710216 2.411993 2.812006 2.406658 8 C 3.238237 2.430608 1.390846 2.428214 2.767071 9 H 3.194214 2.621439 2.134722 3.398696 3.849641 10 H 5.288574 4.575573 3.392443 3.895126 3.391756 11 H 6.150328 5.291709 3.860185 3.406022 2.145729 12 H 5.472717 4.593812 3.379420 2.142260 1.084364 13 C 3.656937 2.907066 2.535486 1.506485 2.524296 14 H 4.681584 3.978993 3.431503 2.149856 2.615412 15 H 3.874556 2.969435 2.905952 2.168661 3.227821 16 H 3.160301 2.828422 2.824974 2.157693 3.275405 17 O 1.215593 2.277813 2.829933 3.676195 4.691554 18 C 1.517967 2.444175 3.804378 4.657595 5.979707 19 H 2.132754 3.134544 4.439168 5.468726 6.723682 20 H 2.133349 3.182901 4.435333 5.061608 6.387129 21 H 2.199221 2.558112 3.984055 4.772073 6.137249 22 H 2.042871 1.008664 2.098635 2.846375 4.148478 6 7 8 9 10 6 C 0.000000 7 C 1.389809 0.000000 8 C 2.399843 1.388534 0.000000 9 H 3.388272 2.154133 1.082772 0.000000 10 H 2.152390 1.083158 2.146172 2.484910 0.000000 11 H 1.083547 2.149856 3.385023 4.290360 2.485006 12 H 2.144048 3.386873 3.851409 4.933969 4.285192 13 C 3.809891 4.318294 3.814469 4.668952 5.401348 14 H 4.002493 4.808800 4.576042 5.523822 5.871844 15 H 4.445820 4.847743 4.216530 4.969501 5.913726 16 H 4.465903 4.815801 4.142441 4.866474 5.876068 17 O 5.006321 4.418522 3.314325 3.269717 5.097522 18 C 6.528232 5.946515 4.611464 4.421149 6.691800 19 H 7.099590 6.339103 4.982276 4.560533 6.948664 20 H 7.065347 6.623410 5.359042 5.282158 7.418909 21 H 6.758761 6.226440 4.881853 4.729505 7.007295 22 H 4.766423 4.367480 3.143334 3.324563 5.244763 11 12 13 14 15 11 H 0.000000 12 H 2.464584 0.000000 13 C 4.669350 2.714202 0.000000 14 H 4.668175 2.347645 1.090419 0.000000 15 H 5.320674 3.428311 1.094593 1.761298 0.000000 16 H 5.361529 3.521493 1.092561 1.766562 1.760361 17 O 5.993053 5.522452 4.090503 4.986901 4.582279 18 C 7.601801 6.755651 4.572736 5.599482 4.519704 19 H 8.160264 7.575962 5.562731 6.602500 5.536249 20 H 8.117657 7.051706 4.726567 5.653222 4.744336 21 H 7.841629 6.878140 4.560906 5.598626 4.247375 22 H 5.834296 4.929406 2.971115 4.046299 2.656202 16 17 18 19 20 16 H 0.000000 17 O 3.501657 0.000000 18 C 3.965117 2.394168 0.000000 19 H 4.980642 2.717513 1.091243 0.000000 20 H 3.918132 2.687171 1.090574 1.758697 0.000000 21 H 4.105802 3.299946 1.091175 1.775020 1.779610 22 H 3.003010 3.143038 2.535584 3.309845 3.288902 21 22 21 H 0.000000 22 H 2.207399 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1164994 0.7617068 0.6253098 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.6156594670 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.14D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.016099 0.042700 -0.017862 Rot= 0.999993 0.000688 0.001271 0.003556 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724892049 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000587584 -0.000990110 0.000814601 2 7 0.001325176 0.001521758 -0.001456191 3 6 -0.001357385 0.000920394 0.001314616 4 6 0.000734590 -0.001049275 -0.000482909 5 6 -0.000123285 -0.000018918 -0.000129683 6 6 0.000061230 0.000028921 0.000114568 7 6 0.000108479 -0.000031656 -0.000007859 8 6 -0.000151494 -0.000156097 -0.000184213 9 1 0.000077392 0.000002812 0.000044782 10 1 0.000010168 0.000041967 0.000000585 11 1 -0.000004176 -0.000000813 0.000003135 12 1 0.000027878 -0.000015301 0.000016317 13 6 0.000061755 0.000268711 -0.000055233 14 1 -0.000029048 -0.000099574 0.000037568 15 1 -0.000000681 -0.000107225 -0.000032078 16 1 -0.000035542 -0.000010767 0.000023875 17 8 -0.000042282 -0.000082375 -0.000059479 18 6 -0.000242335 -0.000036503 -0.000164933 19 1 0.000091877 -0.000007877 0.000041693 20 1 0.000058357 0.000038028 -0.000018521 21 1 0.000025980 -0.000003473 -0.000021192 22 1 -0.000009070 -0.000212629 0.000200551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521758 RMS 0.000475707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001413009 RMS 0.000219923 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 30 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.52D-04 DEPred=-2.44D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 1.1730D+00 7.5949D-01 Trust test= 1.03D+00 RLast= 2.53D-01 DXMaxT set to 7.59D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00212 0.00300 0.01452 0.01665 Eigenvalues --- 0.01871 0.01939 0.02078 0.02205 0.02271 Eigenvalues --- 0.02338 0.02407 0.02572 0.04295 0.05937 Eigenvalues --- 0.06056 0.06388 0.06758 0.12233 0.12794 Eigenvalues --- 0.14317 0.14756 0.15073 0.15637 0.15714 Eigenvalues --- 0.15776 0.15865 0.16056 0.16489 0.19384 Eigenvalues --- 0.20917 0.21342 0.22423 0.22938 0.23293 Eigenvalues --- 0.24291 0.25683 0.30777 0.32702 0.33129 Eigenvalues --- 0.33606 0.34221 0.34362 0.34680 0.34795 Eigenvalues --- 0.35443 0.35478 0.35615 0.35672 0.36353 Eigenvalues --- 0.37708 0.41630 0.42599 0.46593 0.46870 Eigenvalues --- 0.47335 0.47707 0.49302 0.891041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.41529817D-05 EMin= 1.45480241D-04 Quartic linear search produced a step of 0.16817. Iteration 1 RMS(Cart)= 0.01396800 RMS(Int)= 0.00021268 Iteration 2 RMS(Cart)= 0.00024373 RMS(Int)= 0.00010488 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010488 Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000632 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000680 Iteration 5 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000708 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60006 0.00005 -0.00069 -0.00141 -0.00210 2.59796 R2 2.29714 -0.00008 0.00008 0.00029 0.00036 2.29750 R3 2.86854 0.00017 -0.00013 0.00101 0.00088 2.86942 R4 2.70561 0.00006 0.00097 -0.00065 0.00032 2.70593 R5 1.90610 -0.00009 0.00008 -0.00046 -0.00038 1.90572 R6 2.64825 -0.00001 -0.00029 0.00022 -0.00006 2.64819 R7 2.62832 -0.00000 -0.00024 0.00018 -0.00005 2.62826 R8 2.63786 -0.00008 0.00005 -0.00026 -0.00021 2.63766 R9 2.84684 0.00005 -0.00016 0.00006 -0.00010 2.84674 R10 2.62659 0.00002 0.00010 0.00006 0.00016 2.62674 R11 2.04915 0.00001 -0.00004 0.00007 0.00003 2.04918 R12 2.62636 0.00001 -0.00001 -0.00012 -0.00014 2.62622 R13 2.04761 -0.00000 0.00001 -0.00000 0.00001 2.04762 R14 2.62395 0.00013 0.00006 0.00037 0.00043 2.62438 R15 2.04687 -0.00002 -0.00000 -0.00004 -0.00004 2.04683 R16 2.04614 -0.00006 0.00016 -0.00021 -0.00005 2.04609 R17 2.06059 -0.00008 0.00004 -0.00020 -0.00015 2.06044 R18 2.06848 0.00009 -0.00022 0.00025 0.00003 2.06851 R19 2.06464 0.00002 -0.00011 0.00007 -0.00004 2.06460 R20 2.06215 -0.00007 -0.00008 -0.00020 -0.00028 2.06187 R21 2.06089 0.00003 -0.00012 0.00021 0.00009 2.06097 R22 2.06202 0.00003 -0.00011 0.00018 0.00007 2.06209 A1 2.14527 0.00008 -0.00049 0.00021 -0.00028 2.14499 A2 2.01013 -0.00006 0.00037 0.00007 0.00043 2.01057 A3 2.12755 -0.00003 0.00013 -0.00022 -0.00009 2.12746 A4 2.15113 0.00042 -0.00006 0.00415 0.00351 2.15465 A5 2.04314 0.00014 0.00535 0.00042 0.00522 2.04836 A6 2.05205 -0.00033 0.00018 0.00219 0.00176 2.05381 A7 2.09931 -0.00018 0.00064 -0.00173 -0.00117 2.09813 A8 2.07484 0.00014 -0.00076 0.00174 0.00090 2.07574 A9 2.10889 0.00004 0.00047 -0.00005 0.00036 2.10925 A10 2.05713 0.00001 -0.00030 0.00011 -0.00019 2.05694 A11 2.11755 0.00001 0.00005 -0.00011 -0.00007 2.11748 A12 2.10850 -0.00002 0.00025 0.00001 0.00025 2.10875 A13 2.11968 0.00004 -0.00003 0.00020 0.00017 2.11985 A14 2.07589 0.00001 0.00003 0.00017 0.00020 2.07609 A15 2.08751 -0.00005 0.00001 -0.00038 -0.00036 2.08715 A16 2.09344 -0.00005 0.00034 -0.00037 -0.00005 2.09339 A17 2.09138 0.00003 -0.00017 0.00006 -0.00010 2.09127 A18 2.09835 0.00002 -0.00016 0.00031 0.00016 2.09851 A19 2.08540 0.00005 -0.00044 0.00049 0.00005 2.08545 A20 2.10308 -0.00005 0.00017 -0.00019 -0.00002 2.10306 A21 2.09470 0.00000 0.00027 -0.00030 -0.00003 2.09467 A22 2.10158 -0.00009 0.00009 -0.00040 -0.00030 2.10129 A23 2.07314 0.00011 -0.00034 0.00066 0.00032 2.07346 A24 2.10843 -0.00002 0.00025 -0.00027 -0.00002 2.10841 A25 1.93275 -0.00006 0.00011 -0.00034 -0.00023 1.93252 A26 1.95477 -0.00008 -0.00015 -0.00053 -0.00068 1.95410 A27 1.94147 -0.00002 -0.00027 -0.00022 -0.00049 1.94098 A28 1.87500 0.00006 0.00044 0.00016 0.00060 1.87560 A29 1.88572 0.00007 -0.00007 0.00118 0.00112 1.88684 A30 1.87089 0.00005 -0.00004 -0.00018 -0.00022 1.87067 A31 1.89444 -0.00008 0.00004 -0.00046 -0.00042 1.89403 A32 1.89592 -0.00003 0.00020 -0.00065 -0.00045 1.89548 A33 1.98778 -0.00000 -0.00003 -0.00020 -0.00022 1.98756 A34 1.87496 0.00008 -0.00017 0.00098 0.00080 1.87577 A35 1.89970 0.00003 -0.00004 0.00079 0.00075 1.90045 A36 1.90781 -0.00000 -0.00001 -0.00039 -0.00041 1.90740 D1 -0.11632 0.00037 0.01069 0.00809 0.01891 -0.09741 D2 -2.96208 -0.00046 -0.00722 -0.01871 -0.02608 -2.98815 D3 3.04804 0.00039 0.01033 0.00498 0.01544 3.06348 D4 0.20228 -0.00044 -0.00758 -0.02182 -0.02954 0.17274 D5 2.05559 -0.00003 0.00038 0.01194 0.01231 2.06790 D6 -2.19402 0.00001 0.00030 0.01250 0.01280 -2.18122 D7 -0.06348 -0.00001 0.00041 0.01138 0.01180 -0.05168 D8 -1.06349 -0.00001 0.00003 0.00885 0.00889 -1.05460 D9 0.97009 0.00003 -0.00004 0.00941 0.00937 0.97946 D10 3.10063 0.00001 0.00007 0.00830 0.00837 3.10900 D11 -1.72787 -0.00141 0.00000 0.00000 -0.00000 -1.72787 D12 1.39559 -0.00087 0.00902 -0.00246 0.00656 1.40215 D13 1.11648 -0.00050 0.01910 0.02665 0.04566 1.16214 D14 -2.04325 0.00004 0.02812 0.02418 0.05223 -1.99102 D15 -3.13597 0.00031 0.00465 -0.00089 0.00379 -3.13218 D16 0.01005 0.00032 0.00549 -0.00088 0.00464 0.01468 D17 0.02411 -0.00024 -0.00449 0.00160 -0.00291 0.02121 D18 -3.11306 -0.00023 -0.00366 0.00161 -0.00206 -3.11512 D19 -3.13628 -0.00029 -0.00500 0.00082 -0.00417 -3.14045 D20 -0.00297 -0.00031 -0.00546 0.00068 -0.00478 -0.00775 D21 -0.01292 0.00025 0.00408 -0.00167 0.00242 -0.01050 D22 3.12039 0.00022 0.00362 -0.00182 0.00181 3.12220 D23 -0.01864 0.00009 0.00226 -0.00080 0.00147 -0.01717 D24 3.13764 0.00005 0.00142 -0.00056 0.00086 3.13850 D25 3.11856 0.00007 0.00143 -0.00081 0.00062 3.11918 D26 -0.00834 0.00004 0.00059 -0.00058 0.00002 -0.00833 D27 3.05087 0.00003 0.00128 0.00607 0.00735 3.05823 D28 -1.13974 -0.00000 0.00181 0.00569 0.00751 -1.13223 D29 0.95359 -0.00001 0.00147 0.00495 0.00643 0.96002 D30 -0.08617 0.00004 0.00215 0.00608 0.00823 -0.07794 D31 2.00640 0.00001 0.00267 0.00571 0.00838 2.01478 D32 -2.18345 0.00001 0.00233 0.00497 0.00730 -2.17615 D33 0.00179 0.00006 0.00044 0.00005 0.00049 0.00228 D34 -3.13319 -0.00001 -0.00056 0.00031 -0.00026 -3.13345 D35 3.12860 0.00010 0.00128 -0.00018 0.00110 3.12970 D36 -0.00638 0.00003 0.00028 0.00007 0.00036 -0.00603 D37 0.01005 -0.00006 -0.00095 -0.00008 -0.00104 0.00901 D38 -3.13243 -0.00008 -0.00134 0.00047 -0.00087 -3.13329 D39 -3.13818 0.00001 0.00005 -0.00034 -0.00029 -3.13847 D40 0.00253 -0.00000 -0.00034 0.00022 -0.00012 0.00241 D41 -0.00453 -0.00009 -0.00129 0.00089 -0.00040 -0.00493 D42 -3.13767 -0.00007 -0.00082 0.00103 0.00022 -3.13745 D43 3.13794 -0.00008 -0.00091 0.00034 -0.00057 3.13737 D44 0.00480 -0.00006 -0.00043 0.00048 0.00005 0.00485 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.053924 0.001800 NO RMS Displacement 0.013920 0.001200 NO Predicted change in Energy=-1.046712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738415 0.116090 0.766350 2 7 0 0.455199 -0.564870 0.806382 3 6 0 1.400655 -0.438425 1.874329 4 6 0 2.514047 0.401045 1.734807 5 6 0 3.410231 0.478469 2.802085 6 6 0 3.202234 -0.234322 3.977161 7 6 0 2.083171 -1.048257 4.105882 8 6 0 1.186413 -1.149448 3.050305 9 1 0 0.305661 -1.774291 3.128971 10 1 0 1.908256 -1.601677 5.020386 11 1 0 3.911292 -0.148688 4.792018 12 1 0 4.279515 1.120437 2.712065 13 6 0 2.738476 1.201951 0.478817 14 1 0 3.604604 1.855300 0.587410 15 1 0 2.918030 0.560021 -0.389433 16 1 0 1.870913 1.823999 0.246375 17 8 0 -1.134799 0.808427 1.683784 18 6 0 -1.550131 -0.076207 -0.502418 19 1 0 -2.504365 -0.534066 -0.237299 20 1 0 -1.764750 0.903864 -0.930030 21 1 0 -1.056976 -0.696566 -1.252547 22 1 0 0.767828 -1.002785 -0.046549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374781 0.000000 3 C 2.471988 1.431917 0.000000 4 C 3.405527 2.456383 1.401363 0.000000 5 C 4.635385 3.715319 2.395792 1.395787 0.000000 6 C 5.095174 4.208241 2.776552 2.430111 1.390014 7 C 4.524326 3.710883 2.411960 2.812140 2.406631 8 C 3.243917 2.431377 1.390817 2.428410 2.767146 9 H 3.200876 2.622876 2.134871 3.398933 3.849693 10 H 5.296453 4.576480 3.392416 3.895242 3.391725 11 H 6.155963 5.291793 3.860072 3.406030 2.145745 12 H 5.474864 4.593177 3.379303 2.142297 1.084380 13 C 3.653839 2.905565 2.535361 1.506429 2.524332 14 H 4.681740 3.977929 3.431433 2.149580 2.615000 15 H 3.860375 2.959880 2.902402 2.168149 3.230278 16 H 3.161633 2.832764 2.826649 2.157279 3.272858 17 O 1.215786 2.276812 2.831868 3.671872 4.692203 18 C 1.518431 2.443993 3.806214 4.663742 5.986033 19 H 2.132744 3.138351 4.440417 5.472486 6.726480 20 H 2.133461 3.178126 4.436886 5.065796 6.394534 21 H 2.199509 2.557970 3.985466 4.783434 6.146274 22 H 2.044861 1.008463 2.099701 2.862385 4.158259 6 7 8 9 10 6 C 0.000000 7 C 1.389735 0.000000 8 C 2.400010 1.388761 0.000000 9 H 3.388372 2.154303 1.082747 0.000000 10 H 2.152292 1.083137 2.146343 2.485067 0.000000 11 H 1.083554 2.149892 3.385269 4.290557 2.485052 12 H 2.143915 3.386723 3.851502 4.934042 4.284988 13 C 3.810034 4.318387 3.814515 4.669038 5.401430 14 H 4.002353 4.808852 4.576244 5.524173 5.871930 15 H 4.447346 4.846793 4.213381 4.965143 5.912590 16 H 4.464063 4.815673 4.143906 4.868990 5.876039 17 O 5.015651 4.434993 3.329967 3.291492 5.118760 18 C 6.532732 5.948293 4.611113 4.417515 6.692448 19 H 7.100478 6.338226 4.980851 4.556992 6.946530 20 H 7.074384 6.631567 5.363629 5.285319 7.428066 21 H 6.760501 6.220689 4.873647 4.713382 6.997251 22 H 4.765197 4.356016 3.128455 3.300416 5.228105 11 12 13 14 15 11 H 0.000000 12 H 2.464238 0.000000 13 C 4.669414 2.714561 0.000000 14 H 4.667843 2.347273 1.090338 0.000000 15 H 5.323182 3.433220 1.094610 1.761634 0.000000 16 H 5.358872 3.517953 1.092538 1.767192 1.760212 17 O 6.003351 5.519920 4.075422 4.975934 4.559096 18 C 7.606802 6.763847 4.581338 5.611572 4.514644 19 H 8.161079 7.580051 5.569018 6.611258 5.533764 20 H 8.128170 7.060092 4.727870 5.660196 4.726405 21 H 7.843508 6.891864 4.583388 5.623860 4.257306 22 H 5.832888 4.944691 3.003385 4.076500 2.680168 16 17 18 19 20 16 H 0.000000 17 O 3.483079 0.000000 18 C 3.984347 2.394693 0.000000 19 H 4.993744 2.714509 1.091094 0.000000 20 H 3.930474 2.690347 1.090620 1.759134 0.000000 21 H 4.143978 3.300470 1.091211 1.775407 1.779421 22 H 3.048494 3.145557 2.537577 3.311093 3.290867 21 22 21 H 0.000000 22 H 2.208645 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1196559 0.7598094 0.6250112 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.5033288314 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.14D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.004153 0.010076 -0.004811 Rot= 1.000000 -0.000026 0.000330 0.000620 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724906577 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582020 -0.000865162 0.000613236 2 7 0.001159382 0.001076675 -0.001176769 3 6 -0.001083422 0.000695271 0.001031375 4 6 0.000555514 -0.000900674 -0.000373337 5 6 -0.000034855 0.000041067 -0.000016531 6 6 0.000043053 0.000013387 0.000001680 7 6 -0.000001814 -0.000078436 -0.000006921 8 6 -0.000050687 0.000055796 -0.000060963 9 1 0.000041785 -0.000018617 0.000044481 10 1 0.000006543 0.000028842 0.000017258 11 1 -0.000017510 -0.000012850 0.000008373 12 1 0.000013565 -0.000014410 -0.000005112 13 6 0.000044151 0.000095416 -0.000116236 14 1 -0.000025595 -0.000014963 0.000026792 15 1 -0.000015615 -0.000033392 0.000023683 16 1 0.000007825 0.000007529 0.000020203 17 8 -0.000031128 -0.000024956 -0.000053854 18 6 -0.000020627 -0.000015569 0.000032658 19 1 0.000021491 0.000003984 0.000008191 20 1 0.000010360 0.000008973 -0.000026822 21 1 0.000004831 0.000014167 -0.000019641 22 1 -0.000045228 -0.000062077 0.000028254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176769 RMS 0.000377436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001162483 RMS 0.000173846 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 30 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.45D-05 DEPred=-1.05D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 9.06D-02 DXNew= 1.2773D+00 2.7167D-01 Trust test= 1.39D+00 RLast= 9.06D-02 DXMaxT set to 7.59D-01 ITU= 1 1 0 Eigenvalues --- 0.00015 0.00184 0.00224 0.01456 0.01664 Eigenvalues --- 0.01916 0.01952 0.02075 0.02206 0.02271 Eigenvalues --- 0.02338 0.02414 0.02573 0.04295 0.05940 Eigenvalues --- 0.06067 0.06392 0.06760 0.12214 0.13008 Eigenvalues --- 0.14304 0.14737 0.15080 0.15622 0.15719 Eigenvalues --- 0.15777 0.15891 0.16044 0.16490 0.19360 Eigenvalues --- 0.20920 0.21280 0.22404 0.22940 0.23343 Eigenvalues --- 0.24293 0.25600 0.30786 0.32702 0.33124 Eigenvalues --- 0.33615 0.34223 0.34357 0.34679 0.34790 Eigenvalues --- 0.35459 0.35483 0.35615 0.35680 0.36351 Eigenvalues --- 0.37758 0.41553 0.42621 0.46586 0.46868 Eigenvalues --- 0.47349 0.47705 0.49237 0.890981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.16716029D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37595 -0.37595 Iteration 1 RMS(Cart)= 0.00538672 RMS(Int)= 0.00004352 Iteration 2 RMS(Cart)= 0.00004687 RMS(Int)= 0.00002954 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002954 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59796 0.00007 -0.00079 0.00011 -0.00068 2.59728 R2 2.29750 -0.00004 0.00014 -0.00005 0.00009 2.29759 R3 2.86942 -0.00000 0.00033 -0.00018 0.00015 2.86957 R4 2.70593 0.00009 0.00012 0.00015 0.00027 2.70620 R5 1.90572 -0.00001 -0.00014 0.00002 -0.00012 1.90560 R6 2.64819 -0.00001 -0.00002 -0.00002 -0.00005 2.64815 R7 2.62826 -0.00000 -0.00002 -0.00000 -0.00002 2.62824 R8 2.63766 -0.00002 -0.00008 0.00003 -0.00005 2.63760 R9 2.84674 0.00007 -0.00004 0.00025 0.00021 2.84695 R10 2.62674 0.00001 0.00006 0.00001 0.00007 2.62681 R11 2.04918 0.00000 0.00001 -0.00001 0.00001 2.04919 R12 2.62622 0.00001 -0.00005 0.00004 -0.00001 2.62621 R13 2.04762 -0.00001 0.00000 -0.00002 -0.00002 2.04760 R14 2.62438 0.00002 0.00016 -0.00006 0.00011 2.62448 R15 2.04683 -0.00000 -0.00002 0.00002 0.00001 2.04684 R16 2.04609 -0.00002 -0.00002 -0.00001 -0.00003 2.04607 R17 2.06044 -0.00003 -0.00006 -0.00002 -0.00007 2.06037 R18 2.06851 -0.00000 0.00001 -0.00011 -0.00010 2.06841 R19 2.06460 -0.00001 -0.00002 -0.00004 -0.00006 2.06454 R20 2.06187 -0.00002 -0.00011 0.00008 -0.00003 2.06184 R21 2.06097 0.00002 0.00003 -0.00004 -0.00001 2.06096 R22 2.06209 0.00001 0.00003 -0.00001 0.00002 2.06211 A1 2.14499 0.00008 -0.00011 0.00027 0.00016 2.14515 A2 2.01057 -0.00005 0.00016 -0.00013 0.00003 2.01060 A3 2.12746 -0.00003 -0.00003 -0.00014 -0.00018 2.12729 A4 2.15465 0.00017 0.00132 0.00036 0.00151 2.15616 A5 2.04836 0.00006 0.00196 -0.00023 0.00156 2.04991 A6 2.05381 -0.00008 0.00066 0.00057 0.00106 2.05487 A7 2.09813 -0.00008 -0.00044 -0.00020 -0.00065 2.09748 A8 2.07574 0.00008 0.00034 0.00025 0.00059 2.07633 A9 2.10925 0.00000 0.00014 -0.00006 0.00007 2.10933 A10 2.05694 0.00001 -0.00007 0.00007 0.00000 2.05695 A11 2.11748 0.00001 -0.00003 0.00002 -0.00000 2.11748 A12 2.10875 -0.00003 0.00009 -0.00010 -0.00000 2.10874 A13 2.11985 -0.00000 0.00006 -0.00009 -0.00002 2.11983 A14 2.07609 0.00000 0.00007 0.00001 0.00008 2.07618 A15 2.08715 -0.00000 -0.00014 0.00008 -0.00005 2.08710 A16 2.09339 -0.00001 -0.00002 0.00005 0.00003 2.09342 A17 2.09127 0.00003 -0.00004 0.00015 0.00011 2.09138 A18 2.09851 -0.00002 0.00006 -0.00020 -0.00014 2.09837 A19 2.08545 0.00000 0.00002 -0.00005 -0.00003 2.08542 A20 2.10306 -0.00003 -0.00001 -0.00010 -0.00011 2.10295 A21 2.09467 0.00002 -0.00001 0.00015 0.00014 2.09481 A22 2.10129 -0.00001 -0.00011 0.00006 -0.00005 2.10124 A23 2.07346 0.00006 0.00012 0.00034 0.00046 2.07391 A24 2.10841 -0.00005 -0.00001 -0.00039 -0.00040 2.10801 A25 1.93252 -0.00003 -0.00009 -0.00010 -0.00019 1.93233 A26 1.95410 -0.00005 -0.00025 -0.00012 -0.00038 1.95372 A27 1.94098 -0.00000 -0.00018 -0.00007 -0.00026 1.94072 A28 1.87560 0.00004 0.00023 0.00030 0.00052 1.87612 A29 1.88684 0.00001 0.00042 -0.00016 0.00026 1.88710 A30 1.87067 0.00003 -0.00008 0.00018 0.00010 1.87077 A31 1.89403 -0.00002 -0.00016 0.00006 -0.00009 1.89393 A32 1.89548 0.00001 -0.00017 0.00006 -0.00011 1.89537 A33 1.98756 0.00001 -0.00008 0.00019 0.00011 1.98767 A34 1.87577 0.00001 0.00030 -0.00014 0.00016 1.87592 A35 1.90045 0.00001 0.00028 -0.00009 0.00020 1.90065 A36 1.90740 -0.00003 -0.00015 -0.00010 -0.00025 1.90715 D1 -0.09741 0.00032 0.00711 0.00175 0.00887 -0.08854 D2 -2.98815 -0.00035 -0.00980 -0.00159 -0.01141 -2.99957 D3 3.06348 0.00032 0.00581 0.00180 0.00762 3.07111 D4 0.17274 -0.00035 -0.01111 -0.00154 -0.01266 0.16008 D5 2.06790 -0.00000 0.00463 -0.00691 -0.00229 2.06562 D6 -2.18122 0.00001 0.00481 -0.00702 -0.00221 -2.18343 D7 -0.05168 -0.00001 0.00444 -0.00698 -0.00254 -0.05422 D8 -1.05460 -0.00000 0.00334 -0.00687 -0.00353 -1.05813 D9 0.97946 0.00001 0.00352 -0.00697 -0.00345 0.97601 D10 3.10900 -0.00001 0.00315 -0.00693 -0.00378 3.10522 D11 -1.72787 -0.00116 -0.00000 0.00000 -0.00000 -1.72787 D12 1.40215 -0.00077 0.00247 -0.00119 0.00127 1.40342 D13 1.16214 -0.00047 0.01717 0.00324 0.02040 1.18255 D14 -1.99102 -0.00008 0.01963 0.00204 0.02168 -1.96934 D15 -3.13218 0.00022 0.00142 -0.00041 0.00102 -3.13116 D16 0.01468 0.00024 0.00174 -0.00039 0.00135 0.01604 D17 0.02121 -0.00017 -0.00109 0.00081 -0.00029 0.02092 D18 -3.11512 -0.00016 -0.00077 0.00083 0.00005 -3.11507 D19 -3.14045 -0.00022 -0.00157 -0.00003 -0.00160 3.14113 D20 -0.00775 -0.00023 -0.00180 0.00076 -0.00104 -0.00879 D21 -0.01050 0.00017 0.00091 -0.00123 -0.00032 -0.01083 D22 3.12220 0.00016 0.00068 -0.00044 0.00024 3.12244 D23 -0.01717 0.00007 0.00055 0.00008 0.00063 -0.01654 D24 3.13850 0.00004 0.00032 -0.00052 -0.00019 3.13831 D25 3.11918 0.00006 0.00023 0.00006 0.00030 3.11948 D26 -0.00833 0.00002 0.00001 -0.00053 -0.00053 -0.00886 D27 3.05823 -0.00001 0.00276 0.00098 0.00375 3.06197 D28 -1.13223 -0.00000 0.00282 0.00121 0.00403 -1.12820 D29 0.96002 0.00000 0.00242 0.00131 0.00372 0.96374 D30 -0.07794 0.00001 0.00309 0.00100 0.00410 -0.07385 D31 2.01478 0.00001 0.00315 0.00123 0.00438 2.01916 D32 -2.17615 0.00002 0.00274 0.00133 0.00407 -2.17208 D33 0.00228 0.00003 0.00018 -0.00055 -0.00037 0.00191 D34 -3.13345 -0.00001 -0.00010 -0.00017 -0.00027 -3.13372 D35 3.12970 0.00007 0.00041 0.00005 0.00046 3.13016 D36 -0.00603 0.00002 0.00014 0.00043 0.00056 -0.00546 D37 0.00901 -0.00004 -0.00039 0.00014 -0.00025 0.00875 D38 -3.13329 -0.00005 -0.00033 0.00076 0.00043 -3.13286 D39 -3.13847 0.00001 -0.00011 -0.00024 -0.00035 -3.13883 D40 0.00241 -0.00000 -0.00004 0.00038 0.00033 0.00274 D41 -0.00493 -0.00006 -0.00015 0.00075 0.00060 -0.00433 D42 -3.13745 -0.00005 0.00008 -0.00006 0.00002 -3.13743 D43 3.13737 -0.00005 -0.00022 0.00013 -0.00009 3.13728 D44 0.00485 -0.00004 0.00002 -0.00068 -0.00067 0.00418 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.021890 0.001800 NO RMS Displacement 0.005375 0.001200 NO Predicted change in Energy=-1.580286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737282 0.120498 0.763170 2 7 0 0.455793 -0.560542 0.805473 3 6 0 1.400542 -0.435855 1.874441 4 6 0 2.514551 0.402890 1.735731 5 6 0 3.411040 0.478226 2.802865 6 6 0 3.203116 -0.236517 3.976809 7 6 0 2.083613 -1.049976 4.104650 8 6 0 1.186114 -1.148513 3.049378 9 1 0 0.305118 -1.773024 3.127761 10 1 0 1.908680 -1.604524 5.018471 11 1 0 3.912478 -0.152771 4.791587 12 1 0 4.280938 1.119454 2.713471 13 6 0 2.739102 1.205619 0.480796 14 1 0 3.608069 1.855215 0.588834 15 1 0 2.913667 0.564519 -0.389015 16 1 0 1.873328 1.831447 0.252009 17 8 0 -1.131317 0.820011 1.676227 18 6 0 -1.551416 -0.079619 -0.502930 19 1 0 -2.504383 -0.537462 -0.233319 20 1 0 -1.768233 0.897933 -0.935161 21 1 0 -1.058907 -0.702966 -1.251020 22 1 0 0.762478 -1.014041 -0.041376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374421 0.000000 3 C 2.472800 1.432058 0.000000 4 C 3.405882 2.456026 1.401338 0.000000 5 C 4.636475 3.715118 2.395750 1.395760 0.000000 6 C 5.097222 4.208343 2.776501 2.430102 1.390049 7 C 4.526913 3.711322 2.411962 2.812171 2.406680 8 C 3.246011 2.431910 1.390804 2.428428 2.767191 9 H 3.203640 2.624087 2.135130 3.399108 3.849731 10 H 5.299472 4.577131 3.392479 3.895275 3.391731 11 H 6.158172 5.291886 3.860013 3.406056 2.145836 12 H 5.475775 4.592883 3.379296 2.142327 1.084384 13 C 3.652734 2.904866 2.535435 1.506539 2.524402 14 H 4.682063 3.977394 3.431467 2.149512 2.614738 15 H 3.854103 2.955285 2.900609 2.167940 3.231552 16 H 3.162897 2.835020 2.827803 2.157167 3.271487 17 O 1.215835 2.276633 2.833160 3.670134 4.692455 18 C 1.518509 2.443786 3.806948 4.666530 5.988776 19 H 2.132732 3.137238 4.438627 5.472760 6.726236 20 H 2.133446 3.178561 4.440044 5.071584 6.401083 21 H 2.199659 2.558079 3.986069 4.786773 6.148953 22 H 2.045422 1.008400 2.100424 2.869766 4.163106 6 7 8 9 10 6 C 0.000000 7 C 1.389728 0.000000 8 C 2.400034 1.388817 0.000000 9 H 3.388233 2.154101 1.082733 0.000000 10 H 2.152223 1.083141 2.146480 2.484872 0.000000 11 H 1.083546 2.149792 3.385241 4.290289 2.484807 12 H 2.143918 3.386745 3.851551 4.934086 4.284937 13 C 3.810141 4.318529 3.814620 4.669369 5.401573 14 H 4.002213 4.808852 4.576300 5.524468 5.871916 15 H 4.448130 4.846504 4.212062 4.963501 5.912330 16 H 4.463064 4.815564 4.144598 4.870465 5.875908 17 O 5.019586 4.441831 3.336333 3.300625 5.127431 18 C 6.534390 5.948514 4.610368 4.415456 6.692045 19 H 7.098682 6.334852 4.976871 4.551567 6.942265 20 H 7.080165 6.635568 5.365879 5.285842 7.431535 21 H 6.761111 6.219248 4.871556 4.709491 6.994705 22 H 4.765193 4.351576 3.122548 3.290693 5.221542 11 12 13 14 15 11 H 0.000000 12 H 2.464323 0.000000 13 C 4.669578 2.714685 0.000000 14 H 4.667741 2.346950 1.090298 0.000000 15 H 5.324544 3.435520 1.094556 1.761896 0.000000 16 H 5.357520 3.516007 1.092506 1.767298 1.760206 17 O 6.007632 5.518881 4.069139 4.971504 4.548890 18 C 7.608640 6.767522 4.585640 5.617456 4.512744 19 H 8.159275 7.580865 5.571573 6.615354 5.531172 20 H 8.134501 7.067818 4.734520 5.669531 4.725424 21 H 7.844137 6.895821 4.589854 5.631165 4.258042 22 H 5.832823 4.951822 3.017714 4.089888 2.690784 16 17 18 19 20 16 H 0.000000 17 O 3.475527 0.000000 18 C 3.993867 2.394690 0.000000 19 H 5.001162 2.715585 1.091080 0.000000 20 H 3.942308 2.689066 1.090615 1.759220 0.000000 21 H 4.156964 3.300526 1.091222 1.775530 1.779266 22 H 3.068691 3.146484 2.537771 3.307015 3.295299 21 22 21 H 0.000000 22 H 2.208495 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1207706 0.7590317 0.6248864 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.4512344112 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.13D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.002086 0.004404 -0.002379 Rot= 1.000000 0.000058 0.000161 0.000355 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724908409 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000523078 -0.000821090 0.000517280 2 7 0.001036011 0.000894884 -0.001029778 3 6 -0.001057645 0.000722951 0.000905029 4 6 0.000532786 -0.000809942 -0.000381516 5 6 0.000005107 0.000003712 0.000009096 6 6 0.000012673 0.000017389 -0.000014477 7 6 -0.000017740 -0.000022640 0.000008494 8 6 0.000005586 0.000020457 -0.000033277 9 1 0.000004548 -0.000009901 0.000011595 10 1 0.000003492 0.000010806 0.000002902 11 1 -0.000002519 -0.000007729 0.000004518 12 1 -0.000000457 -0.000002504 -0.000001981 13 6 0.000023581 0.000002321 -0.000044602 14 1 -0.000008197 0.000006206 0.000012684 15 1 -0.000012779 -0.000002789 0.000018107 16 1 0.000002818 0.000007844 0.000005975 17 8 -0.000001926 -0.000005139 -0.000000836 18 6 0.000012566 0.000010927 0.000040596 19 1 0.000001744 -0.000003732 -0.000004657 20 1 0.000001135 -0.000000228 -0.000014167 21 1 -0.000000583 -0.000000230 -0.000009085 22 1 -0.000017123 -0.000011574 -0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057645 RMS 0.000341689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001076348 RMS 0.000158726 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 30 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.83D-06 DEPred=-1.58D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 1.2773D+00 1.1562D-01 Trust test= 1.16D+00 RLast= 3.85D-02 DXMaxT set to 7.59D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00015 0.00155 0.00222 0.01434 0.01661 Eigenvalues --- 0.01830 0.01941 0.02064 0.02204 0.02270 Eigenvalues --- 0.02339 0.02417 0.02572 0.04292 0.05940 Eigenvalues --- 0.06074 0.06396 0.06757 0.12216 0.12745 Eigenvalues --- 0.14335 0.14724 0.15087 0.15565 0.15707 Eigenvalues --- 0.15778 0.15818 0.16034 0.16485 0.19372 Eigenvalues --- 0.20904 0.21257 0.22371 0.22916 0.23241 Eigenvalues --- 0.24280 0.25644 0.30770 0.32677 0.33097 Eigenvalues --- 0.33564 0.34233 0.34342 0.34679 0.34730 Eigenvalues --- 0.35432 0.35479 0.35615 0.35679 0.36368 Eigenvalues --- 0.37678 0.41500 0.42642 0.46587 0.46856 Eigenvalues --- 0.47355 0.47700 0.49170 0.891031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.58488640D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87944 0.24602 -0.12546 Iteration 1 RMS(Cart)= 0.00106532 RMS(Int)= 0.00001127 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00001121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001121 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59728 0.00002 -0.00018 0.00011 -0.00007 2.59720 R2 2.29759 -0.00000 0.00003 -0.00002 0.00001 2.29761 R3 2.86957 -0.00002 0.00009 -0.00011 -0.00002 2.86955 R4 2.70620 0.00003 0.00001 0.00006 0.00007 2.70627 R5 1.90560 0.00000 -0.00003 0.00002 -0.00001 1.90558 R6 2.64815 -0.00000 -0.00000 -0.00001 -0.00001 2.64813 R7 2.62824 -0.00001 -0.00000 -0.00002 -0.00002 2.62822 R8 2.63760 0.00000 -0.00002 0.00003 0.00001 2.63761 R9 2.84695 0.00002 -0.00004 0.00008 0.00004 2.84699 R10 2.62681 -0.00001 0.00001 -0.00003 -0.00002 2.62680 R11 2.04919 -0.00000 0.00000 -0.00001 -0.00000 2.04918 R12 2.62621 0.00001 -0.00002 0.00003 0.00002 2.62622 R13 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04761 R14 2.62448 0.00000 0.00004 -0.00003 0.00001 2.62450 R15 2.04684 -0.00000 -0.00001 -0.00000 -0.00001 2.04683 R16 2.04607 0.00000 -0.00000 0.00001 0.00001 2.04608 R17 2.06037 -0.00000 -0.00001 0.00000 -0.00001 2.06036 R18 2.06841 -0.00001 0.00002 -0.00007 -0.00006 2.06835 R19 2.06454 0.00000 0.00000 0.00000 0.00001 2.06454 R20 2.06184 -0.00000 -0.00003 0.00001 -0.00002 2.06182 R21 2.06096 0.00000 0.00001 0.00002 0.00003 2.06099 R22 2.06211 0.00001 0.00001 0.00001 0.00002 2.06213 A1 2.14515 0.00001 -0.00006 0.00006 -0.00000 2.14515 A2 2.01060 -0.00002 0.00005 -0.00008 -0.00003 2.01057 A3 2.12729 0.00001 0.00001 0.00002 0.00003 2.12732 A4 2.15616 0.00005 0.00026 0.00002 0.00022 2.15638 A5 2.04991 0.00009 0.00047 -0.00021 0.00019 2.05010 A6 2.05487 -0.00003 0.00009 0.00020 0.00023 2.05510 A7 2.09748 -0.00001 -0.00007 -0.00002 -0.00009 2.09739 A8 2.07633 0.00001 0.00004 0.00006 0.00010 2.07642 A9 2.10933 -0.00000 0.00004 -0.00004 -0.00000 2.10932 A10 2.05695 0.00001 -0.00002 0.00004 0.00002 2.05696 A11 2.11748 0.00001 -0.00001 0.00003 0.00002 2.11750 A12 2.10874 -0.00001 0.00003 -0.00007 -0.00003 2.10871 A13 2.11983 -0.00000 0.00002 -0.00004 -0.00001 2.11982 A14 2.07618 -0.00000 0.00001 -0.00001 0.00000 2.07618 A15 2.08710 0.00000 -0.00004 0.00005 0.00001 2.08711 A16 2.09342 0.00000 -0.00001 0.00001 0.00000 2.09342 A17 2.09138 0.00001 -0.00003 0.00007 0.00005 2.09143 A18 2.09837 -0.00001 0.00004 -0.00009 -0.00005 2.09832 A19 2.08542 -0.00000 0.00001 -0.00002 -0.00001 2.08542 A20 2.10295 -0.00001 0.00001 -0.00005 -0.00004 2.10291 A21 2.09481 0.00001 -0.00002 0.00007 0.00005 2.09486 A22 2.10124 0.00000 -0.00003 0.00003 0.00000 2.10124 A23 2.07391 0.00001 -0.00002 0.00011 0.00009 2.07400 A24 2.10801 -0.00002 0.00005 -0.00014 -0.00010 2.10791 A25 1.93233 -0.00001 -0.00001 -0.00004 -0.00005 1.93228 A26 1.95372 -0.00001 -0.00004 -0.00003 -0.00007 1.95366 A27 1.94072 0.00000 -0.00003 -0.00002 -0.00005 1.94067 A28 1.87612 0.00002 0.00001 0.00017 0.00019 1.87631 A29 1.88710 -0.00000 0.00011 -0.00014 -0.00003 1.88707 A30 1.87077 0.00001 -0.00004 0.00007 0.00003 1.87079 A31 1.89393 0.00000 -0.00004 0.00008 0.00003 1.89397 A32 1.89537 0.00001 -0.00004 0.00011 0.00006 1.89543 A33 1.98767 0.00000 -0.00004 0.00002 -0.00002 1.98765 A34 1.87592 -0.00000 0.00008 -0.00004 0.00004 1.87596 A35 1.90065 -0.00001 0.00007 -0.00003 0.00004 1.90069 A36 1.90715 -0.00001 -0.00002 -0.00013 -0.00015 1.90700 D1 -0.08854 0.00029 0.00130 -0.00006 0.00125 -0.08728 D2 -2.99957 -0.00030 -0.00190 -0.00015 -0.00205 -3.00161 D3 3.07111 0.00029 0.00102 -0.00013 0.00090 3.07200 D4 0.16008 -0.00030 -0.00218 -0.00022 -0.00240 0.15767 D5 2.06562 -0.00000 0.00182 0.00012 0.00194 2.06756 D6 -2.18343 0.00000 0.00187 0.00017 0.00204 -2.18139 D7 -0.05422 -0.00000 0.00179 0.00009 0.00188 -0.05234 D8 -1.05813 -0.00000 0.00154 0.00005 0.00159 -1.05654 D9 0.97601 0.00000 0.00159 0.00009 0.00169 0.97769 D10 3.10522 0.00000 0.00151 0.00002 0.00153 3.10675 D11 -1.72787 -0.00108 0.00000 0.00000 -0.00000 -1.72788 D12 1.40342 -0.00072 0.00067 -0.00061 0.00006 1.40348 D13 1.18255 -0.00047 0.00327 0.00004 0.00331 1.18585 D14 -1.96934 -0.00011 0.00394 -0.00057 0.00337 -1.96597 D15 -3.13116 0.00020 0.00035 -0.00034 0.00001 -3.13115 D16 0.01604 0.00021 0.00042 -0.00032 0.00010 0.01614 D17 0.02092 -0.00017 -0.00033 0.00028 -0.00005 0.02087 D18 -3.11507 -0.00015 -0.00026 0.00030 0.00004 -3.11503 D19 3.14113 -0.00019 -0.00033 0.00034 0.00001 3.14114 D20 -0.00879 -0.00021 -0.00047 0.00048 0.00001 -0.00878 D21 -0.01083 0.00017 0.00034 -0.00027 0.00007 -0.01075 D22 3.12244 0.00015 0.00020 -0.00013 0.00007 3.12251 D23 -0.01654 0.00006 0.00011 -0.00011 -0.00000 -0.01654 D24 3.13831 0.00004 0.00013 -0.00017 -0.00003 3.13828 D25 3.11948 0.00005 0.00004 -0.00013 -0.00009 3.11939 D26 -0.00886 0.00003 0.00007 -0.00019 -0.00012 -0.00898 D27 3.06197 -0.00001 0.00047 0.00036 0.00083 3.06280 D28 -1.12820 -0.00000 0.00046 0.00053 0.00099 -1.12722 D29 0.96374 -0.00000 0.00036 0.00058 0.00094 0.96468 D30 -0.07385 0.00000 0.00054 0.00039 0.00092 -0.07292 D31 2.01916 0.00001 0.00052 0.00056 0.00108 2.02024 D32 -2.17208 0.00001 0.00043 0.00061 0.00103 -2.17105 D33 0.00191 0.00004 0.00011 -0.00008 0.00003 0.00194 D34 -3.13372 -0.00001 0.00000 -0.00001 -0.00000 -3.13373 D35 3.13016 0.00006 0.00008 -0.00002 0.00006 3.13023 D36 -0.00546 0.00001 -0.00002 0.00005 0.00003 -0.00544 D37 0.00875 -0.00003 -0.00010 0.00009 -0.00001 0.00874 D38 -3.13286 -0.00005 -0.00016 0.00025 0.00009 -3.13277 D39 -3.13883 0.00001 0.00001 0.00002 0.00003 -3.13880 D40 0.00274 -0.00001 -0.00006 0.00018 0.00012 0.00287 D41 -0.00433 -0.00007 -0.00012 0.00008 -0.00004 -0.00437 D42 -3.13743 -0.00005 0.00002 -0.00006 -0.00004 -3.13747 D43 3.13728 -0.00005 -0.00006 -0.00008 -0.00014 3.13714 D44 0.00418 -0.00003 0.00009 -0.00022 -0.00014 0.00405 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004567 0.001800 NO RMS Displacement 0.001065 0.001200 YES Predicted change in Energy=-7.338627D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737188 0.120879 0.762827 2 7 0 0.455911 -0.560030 0.805283 3 6 0 1.400616 -0.435637 1.874373 4 6 0 2.514595 0.403167 1.735845 5 6 0 3.411112 0.478295 2.802977 6 6 0 3.203229 -0.236722 3.976752 7 6 0 2.083765 -1.050278 4.104414 8 6 0 1.186262 -1.148614 3.049117 9 1 0 0.305343 -1.773247 3.127439 10 1 0 1.908863 -1.604958 5.018156 11 1 0 3.912576 -0.153179 4.791566 12 1 0 4.281001 1.119547 2.713692 13 6 0 2.739072 1.206307 0.481132 14 1 0 3.608539 1.855243 0.589074 15 1 0 2.912602 0.565426 -0.389010 16 1 0 1.873623 1.832885 0.253157 17 8 0 -1.130910 0.821206 1.675405 18 6 0 -1.551548 -0.080086 -0.502981 19 1 0 -2.505232 -0.536013 -0.232709 20 1 0 -1.766792 0.897058 -0.936954 21 1 0 -1.059906 -0.705383 -1.250026 22 1 0 0.761558 -1.015867 -0.040677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374382 0.000000 3 C 2.472944 1.432095 0.000000 4 C 3.405957 2.455988 1.401332 0.000000 5 C 4.636632 3.715120 2.395761 1.395764 0.000000 6 C 5.097458 4.208385 2.776505 2.430090 1.390041 7 C 4.527205 3.711404 2.411961 2.812159 2.406684 8 C 3.246290 2.432003 1.390794 2.428411 2.767197 9 H 3.204056 2.624305 2.135181 3.399133 3.849743 10 H 5.299804 4.577253 3.392492 3.895259 3.391713 11 H 6.158421 5.291930 3.860018 3.406068 2.145859 12 H 5.475896 4.592856 3.379301 2.142329 1.084381 13 C 3.652656 2.904797 2.535462 1.506562 2.524402 14 H 4.682260 3.977356 3.431479 2.149494 2.614638 15 H 3.852962 2.954373 2.900195 2.167890 3.231855 16 H 3.163395 2.835630 2.828121 2.157151 3.271142 17 O 1.215842 2.276604 2.833349 3.669893 4.692438 18 C 1.518499 2.443725 3.807033 4.666840 5.989086 19 H 2.132739 3.137892 4.439090 5.473201 6.726614 20 H 2.133494 3.177878 4.439833 5.071298 6.401027 21 H 2.199644 2.557953 3.986076 4.787627 6.149629 22 H 2.045495 1.008392 2.100590 2.871032 4.164016 6 7 8 9 10 6 C 0.000000 7 C 1.389738 0.000000 8 C 2.400043 1.388824 0.000000 9 H 3.388213 2.154054 1.082737 0.000000 10 H 2.152202 1.083137 2.146512 2.484836 0.000000 11 H 1.083547 2.149771 3.385234 4.290230 2.484728 12 H 2.143917 3.386753 3.851555 4.934096 4.284918 13 C 3.810136 4.318539 3.814633 4.669446 5.401578 14 H 4.002119 4.808805 4.576287 5.524522 5.871853 15 H 4.448347 4.846476 4.211758 4.963125 5.912319 16 H 4.462766 4.815493 4.144780 4.870851 5.875817 17 O 5.019977 4.442598 3.337150 3.301880 5.128399 18 C 6.534558 5.948518 4.610289 4.415291 6.691983 19 H 7.098990 6.335139 4.977227 4.551997 6.942511 20 H 7.080330 6.635835 5.366011 5.286168 7.431949 21 H 6.761152 6.218653 4.870766 4.708125 6.993778 22 H 4.765350 4.350999 3.121670 3.289181 5.220645 11 12 13 14 15 11 H 0.000000 12 H 2.464372 0.000000 13 C 4.669599 2.714663 0.000000 14 H 4.667669 2.346797 1.090295 0.000000 15 H 5.324915 3.436034 1.094526 1.761989 0.000000 16 H 5.357139 3.515473 1.092509 1.767279 1.760201 17 O 6.008048 5.518680 4.068336 4.971089 4.547221 18 C 7.608826 6.767920 4.586143 5.618237 4.512019 19 H 8.159544 7.581235 5.572071 6.616013 5.530870 20 H 8.134751 7.067710 4.733859 5.669310 4.723024 21 H 7.844192 6.896863 4.591700 5.633248 4.258771 22 H 5.832985 4.953082 3.020083 4.092085 2.692362 16 17 18 19 20 16 H 0.000000 17 O 3.474695 0.000000 18 C 3.995373 2.394708 0.000000 19 H 5.002211 2.715088 1.091068 0.000000 20 H 3.942685 2.689706 1.090629 1.759246 0.000000 21 H 4.160284 3.300554 1.091231 1.775552 1.779191 22 H 3.072200 3.146618 2.537690 3.307423 3.294715 21 22 21 H 0.000000 22 H 2.208315 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1208812 0.7589383 0.6248762 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.4440398609 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.13D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000262 0.000514 -0.000290 Rot= 1.000000 -0.000017 0.000017 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724908485 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495932 -0.000816665 0.000518112 2 7 0.001015571 0.000866416 -0.001006078 3 6 -0.001059247 0.000732337 0.000875583 4 6 0.000535725 -0.000790935 -0.000384102 5 6 0.000002528 0.000002958 0.000004566 6 6 0.000003519 0.000004834 -0.000007504 7 6 -0.000006817 -0.000010447 0.000005413 8 6 0.000002711 0.000010282 -0.000016246 9 1 0.000000280 -0.000003983 0.000004303 10 1 0.000001202 0.000003749 0.000000772 11 1 -0.000001049 -0.000003588 0.000001861 12 1 -0.000000388 -0.000001141 -0.000001071 13 6 0.000009855 -0.000001452 -0.000018440 14 1 -0.000002797 0.000003200 0.000005141 15 1 -0.000005898 0.000000035 0.000007273 16 1 0.000001624 0.000002797 0.000003007 17 8 -0.000002205 0.000000126 -0.000000380 18 6 0.000011736 0.000005308 0.000023395 19 1 -0.000001231 -0.000000785 -0.000003524 20 1 -0.000000928 -0.000000569 -0.000004953 21 1 -0.000002190 0.000000243 -0.000004607 22 1 -0.000006068 -0.000002720 -0.000002520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059247 RMS 0.000336264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001064103 RMS 0.000156753 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 30 out of 41 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= -7.61D-08 DEPred=-7.34D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.73D-03 DXMaxT set to 7.59D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00015 0.00141 0.00224 0.01421 0.01655 Eigenvalues --- 0.01750 0.01940 0.02062 0.02205 0.02268 Eigenvalues --- 0.02339 0.02428 0.02569 0.04292 0.05941 Eigenvalues --- 0.06081 0.06391 0.06758 0.12227 0.12405 Eigenvalues --- 0.14335 0.14659 0.15070 0.15349 0.15664 Eigenvalues --- 0.15745 0.15787 0.16067 0.16475 0.19417 Eigenvalues --- 0.20927 0.21437 0.22467 0.22922 0.23119 Eigenvalues --- 0.24286 0.25754 0.30656 0.32682 0.33118 Eigenvalues --- 0.33531 0.34240 0.34345 0.34647 0.34679 Eigenvalues --- 0.35368 0.35478 0.35614 0.35681 0.36373 Eigenvalues --- 0.37454 0.41477 0.42677 0.46597 0.46831 Eigenvalues --- 0.47372 0.47688 0.49217 0.891001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.08590110D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30417 -0.21890 -0.10824 0.02296 Iteration 1 RMS(Cart)= 0.00047181 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59720 0.00001 -0.00003 -0.00000 -0.00004 2.59717 R2 2.29761 0.00000 0.00000 0.00001 0.00001 2.29762 R3 2.86955 -0.00001 -0.00001 -0.00003 -0.00004 2.86950 R4 2.70627 0.00001 0.00004 0.00001 0.00005 2.70631 R5 1.90558 0.00000 -0.00001 0.00000 -0.00001 1.90558 R6 2.64813 -0.00000 -0.00001 -0.00001 -0.00001 2.64812 R7 2.62822 -0.00001 -0.00001 -0.00002 -0.00002 2.62820 R8 2.63761 0.00000 0.00000 0.00000 0.00001 2.63762 R9 2.84699 0.00001 0.00003 -0.00001 0.00002 2.84701 R10 2.62680 -0.00000 -0.00000 -0.00000 -0.00001 2.62679 R11 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R12 2.62622 0.00000 0.00001 0.00000 0.00001 2.62624 R13 2.04761 0.00000 -0.00000 0.00000 0.00000 2.04761 R14 2.62450 0.00000 0.00000 0.00000 0.00001 2.62450 R15 2.04683 -0.00000 -0.00000 -0.00000 -0.00001 2.04683 R16 2.04608 0.00000 0.00000 0.00001 0.00001 2.04608 R17 2.06036 0.00000 -0.00000 0.00000 -0.00000 2.06036 R18 2.06835 -0.00001 -0.00003 -0.00001 -0.00004 2.06832 R19 2.06454 -0.00000 -0.00000 0.00000 0.00000 2.06454 R20 2.06182 0.00000 -0.00000 0.00000 0.00000 2.06182 R21 2.06099 0.00000 0.00001 -0.00000 0.00001 2.06100 R22 2.06213 0.00000 0.00001 0.00000 0.00001 2.06214 A1 2.14515 0.00000 0.00002 -0.00001 0.00001 2.14516 A2 2.01057 -0.00000 -0.00002 0.00001 -0.00001 2.01057 A3 2.12732 -0.00000 -0.00000 0.00000 0.00000 2.12732 A4 2.15638 0.00003 0.00011 -0.00007 0.00006 2.15643 A5 2.05010 0.00010 0.00007 0.00003 0.00011 2.05021 A6 2.05510 -0.00003 0.00012 0.00001 0.00014 2.05524 A7 2.09739 -0.00000 -0.00006 0.00003 -0.00003 2.09736 A8 2.07642 -0.00000 0.00006 -0.00003 0.00002 2.07645 A9 2.10932 0.00000 -0.00000 0.00001 0.00001 2.10933 A10 2.05696 0.00000 0.00001 -0.00001 0.00000 2.05697 A11 2.11750 0.00000 0.00001 0.00000 0.00001 2.11751 A12 2.10871 -0.00000 -0.00002 0.00000 -0.00001 2.10870 A13 2.11982 -0.00000 -0.00001 -0.00000 -0.00001 2.11981 A14 2.07618 -0.00000 0.00000 -0.00001 -0.00000 2.07617 A15 2.08711 0.00000 0.00001 0.00001 0.00002 2.08713 A16 2.09342 0.00000 0.00001 0.00001 0.00001 2.09344 A17 2.09143 0.00000 0.00003 0.00000 0.00003 2.09145 A18 2.09832 -0.00000 -0.00003 -0.00001 -0.00004 2.09828 A19 2.08542 -0.00000 -0.00001 -0.00001 -0.00002 2.08540 A20 2.10291 -0.00000 -0.00002 0.00000 -0.00002 2.10289 A21 2.09486 0.00000 0.00003 0.00001 0.00004 2.09490 A22 2.10124 0.00000 0.00000 0.00000 0.00001 2.10124 A23 2.07400 0.00000 0.00006 -0.00001 0.00005 2.07405 A24 2.10791 -0.00001 -0.00006 0.00001 -0.00005 2.10786 A25 1.93228 -0.00000 -0.00003 0.00000 -0.00003 1.93226 A26 1.95366 -0.00000 -0.00004 0.00001 -0.00002 1.95363 A27 1.94067 -0.00000 -0.00003 -0.00002 -0.00005 1.94062 A28 1.87631 0.00001 0.00009 0.00002 0.00011 1.87642 A29 1.88707 -0.00000 -0.00001 -0.00001 -0.00003 1.88704 A30 1.87079 0.00000 0.00002 -0.00001 0.00001 1.87081 A31 1.89397 0.00000 0.00001 0.00002 0.00003 1.89400 A32 1.89543 0.00001 0.00002 0.00002 0.00004 1.89547 A33 1.98765 0.00000 0.00001 0.00002 0.00002 1.98767 A34 1.87596 -0.00000 0.00001 -0.00002 -0.00001 1.87595 A35 1.90069 -0.00000 0.00001 -0.00003 -0.00002 1.90067 A36 1.90700 -0.00001 -0.00006 -0.00001 -0.00007 1.90693 D1 -0.08728 0.00029 0.00070 0.00000 0.00070 -0.08658 D2 -3.00161 -0.00029 -0.00100 0.00012 -0.00088 -3.00249 D3 3.07200 0.00029 0.00057 0.00003 0.00060 3.07261 D4 0.15767 -0.00029 -0.00113 0.00015 -0.00098 0.15669 D5 2.06756 -0.00000 0.00011 -0.00003 0.00009 2.06764 D6 -2.18139 0.00000 0.00014 -0.00002 0.00011 -2.18128 D7 -0.05234 -0.00000 0.00008 -0.00001 0.00007 -0.05227 D8 -1.05654 -0.00000 -0.00002 0.00001 -0.00002 -1.05656 D9 0.97769 0.00000 0.00000 0.00001 0.00001 0.97771 D10 3.10675 0.00000 -0.00005 0.00002 -0.00003 3.10672 D11 -1.72788 -0.00106 -0.00000 0.00000 -0.00000 -1.72788 D12 1.40348 -0.00071 -0.00002 0.00012 0.00009 1.40358 D13 1.18585 -0.00047 0.00170 -0.00012 0.00158 1.18744 D14 -1.96597 -0.00011 0.00167 0.00000 0.00168 -1.96430 D15 -3.13115 0.00020 0.00000 0.00004 0.00005 -3.13110 D16 0.01614 0.00021 0.00004 0.00008 0.00012 0.01626 D17 0.02087 -0.00016 0.00003 -0.00007 -0.00005 0.02082 D18 -3.11503 -0.00015 0.00006 -0.00004 0.00002 -3.11500 D19 3.14114 -0.00019 -0.00004 -0.00002 -0.00006 3.14109 D20 -0.00878 -0.00021 0.00002 -0.00007 -0.00005 -0.00883 D21 -0.01075 0.00017 -0.00006 0.00010 0.00004 -0.01071 D22 3.12251 0.00015 -0.00000 0.00005 0.00005 3.12256 D23 -0.01654 0.00006 0.00002 0.00001 0.00003 -0.01650 D24 3.13828 0.00004 -0.00005 0.00004 -0.00001 3.13827 D25 3.11939 0.00005 -0.00002 -0.00002 -0.00003 3.11936 D26 -0.00898 0.00003 -0.00008 0.00000 -0.00008 -0.00906 D27 3.06280 -0.00001 0.00040 0.00013 0.00053 3.06334 D28 -1.12722 -0.00000 0.00047 0.00017 0.00064 -1.12658 D29 0.96468 -0.00000 0.00046 0.00016 0.00061 0.96529 D30 -0.07292 0.00000 0.00044 0.00016 0.00061 -0.07232 D31 2.02024 0.00001 0.00051 0.00020 0.00071 2.02095 D32 -2.17105 0.00001 0.00049 0.00019 0.00068 -2.17036 D33 0.00194 0.00003 -0.00003 0.00002 -0.00001 0.00193 D34 -3.13373 -0.00001 -0.00002 -0.00001 -0.00002 -3.13375 D35 3.13023 0.00006 0.00003 -0.00000 0.00003 3.13026 D36 -0.00544 0.00001 0.00005 -0.00003 0.00002 -0.00541 D37 0.00874 -0.00003 -0.00000 0.00000 0.00000 0.00874 D38 -3.13277 -0.00005 0.00008 -0.00002 0.00006 -3.13271 D39 -3.13880 0.00001 -0.00002 0.00003 0.00001 -3.13879 D40 0.00287 -0.00001 0.00007 0.00000 0.00007 0.00294 D41 -0.00437 -0.00007 0.00005 -0.00006 -0.00001 -0.00439 D42 -3.13747 -0.00004 -0.00002 -0.00001 -0.00002 -3.13749 D43 3.13714 -0.00005 -0.00004 -0.00004 -0.00007 3.13707 D44 0.00405 -0.00002 -0.00010 0.00002 -0.00008 0.00396 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001701 0.001800 YES RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-1.126938D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3744 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2158 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5185 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4321 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0084 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4013 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3908 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5066 -DE/DX = 0.0 ! ! R10 R(5,6) 1.39 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0844 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3897 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3888 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0827 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0903 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0925 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0911 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0906 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 122.9083 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.1974 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.8863 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.5513 -DE/DX = 0.0 ! ! A5 A(1,2,22) 117.4623 -DE/DX = 0.0001 ! ! A6 A(3,2,22) 117.7484 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1717 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.9703 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.8553 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.8554 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.3237 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.8201 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4567 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.9562 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5828 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.9444 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.8299 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.2248 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.4855 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.4878 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0267 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.3921 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.8317 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.7744 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.7115 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.9363 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.1921 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5044 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.121 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.1885 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5164 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.6003 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.8838 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4847 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.9014 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.2631 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -5.0008 -DE/DX = 0.0003 ! ! D2 D(17,1,2,22) -171.9798 -DE/DX = -0.0003 ! ! D3 D(18,1,2,3) 176.0129 -DE/DX = 0.0003 ! ! D4 D(18,1,2,22) 9.0339 -DE/DX = -0.0003 ! ! D5 D(2,1,18,19) 118.4622 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -124.9845 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -2.9988 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -60.5355 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 56.0177 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 178.0035 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -99.0 -DE/DX = -0.0011 ! ! D12 D(1,2,3,8) 80.4137 -DE/DX = -0.0007 ! ! D13 D(22,2,3,4) 67.9444 -DE/DX = -0.0005 ! ! D14 D(22,2,3,8) -112.6419 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) -179.4017 -DE/DX = 0.0002 ! ! D16 D(2,3,4,13) 0.9247 -DE/DX = 0.0002 ! ! D17 D(8,3,4,5) 1.1958 -DE/DX = -0.0002 ! ! D18 D(8,3,4,13) -178.4778 -DE/DX = -0.0002 ! ! D19 D(2,3,8,7) 179.9743 -DE/DX = -0.0002 ! ! D20 D(2,3,8,9) -0.5031 -DE/DX = -0.0002 ! ! D21 D(4,3,8,7) -0.6161 -DE/DX = 0.0002 ! ! D22 D(4,3,8,9) 178.9065 -DE/DX = 0.0001 ! ! D23 D(3,4,5,6) -0.9474 -DE/DX = 0.0001 ! ! D24 D(3,4,5,12) 179.8101 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 178.7279 -DE/DX = 0.0001 ! ! D26 D(13,4,5,12) -0.5146 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) 175.4858 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -64.5848 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 55.2721 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -4.1782 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 115.7512 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -124.3919 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.1111 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) -179.5492 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 179.3489 -DE/DX = 0.0001 ! ! D36 D(12,5,6,11) -0.3114 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.5009 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) -179.4946 -DE/DX = -0.0001 ! ! D39 D(11,6,7,8) -179.8401 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.1643 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.2505 -DE/DX = -0.0001 ! ! D42 D(6,7,8,9) -179.7638 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 179.745 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.2318 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03050438 RMS(Int)= 0.01151507 Iteration 2 RMS(Cart)= 0.00061811 RMS(Int)= 0.01150818 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.01150818 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01150818 Iteration 1 RMS(Cart)= 0.01680963 RMS(Int)= 0.00629319 Iteration 2 RMS(Cart)= 0.00924205 RMS(Int)= 0.00702506 Iteration 3 RMS(Cart)= 0.00506327 RMS(Int)= 0.00793711 Iteration 4 RMS(Cart)= 0.00276839 RMS(Int)= 0.00854030 Iteration 5 RMS(Cart)= 0.00151197 RMS(Int)= 0.00889400 Iteration 6 RMS(Cart)= 0.00082527 RMS(Int)= 0.00909334 Iteration 7 RMS(Cart)= 0.00045030 RMS(Int)= 0.00920385 Iteration 8 RMS(Cart)= 0.00024566 RMS(Int)= 0.00926463 Iteration 9 RMS(Cart)= 0.00013401 RMS(Int)= 0.00929793 Iteration 10 RMS(Cart)= 0.00007310 RMS(Int)= 0.00931613 Iteration 11 RMS(Cart)= 0.00003987 RMS(Int)= 0.00932607 Iteration 12 RMS(Cart)= 0.00002175 RMS(Int)= 0.00933150 Iteration 13 RMS(Cart)= 0.00001186 RMS(Int)= 0.00933446 Iteration 14 RMS(Cart)= 0.00000647 RMS(Int)= 0.00933608 Iteration 15 RMS(Cart)= 0.00000353 RMS(Int)= 0.00933696 Iteration 16 RMS(Cart)= 0.00000192 RMS(Int)= 0.00933744 Iteration 17 RMS(Cart)= 0.00000105 RMS(Int)= 0.00933770 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.00933784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691775 0.145560 0.747399 2 7 0 0.441956 -0.627847 0.828390 3 6 0 1.406272 -0.496699 1.879072 4 6 0 2.485805 0.386086 1.738322 5 6 0 3.384606 0.493291 2.800846 6 6 0 3.205861 -0.224901 3.977309 7 6 0 2.110799 -1.069334 4.114393 8 6 0 1.211950 -1.199395 3.063660 9 1 0 0.346559 -1.844130 3.152034 10 1 0 1.954096 -1.621176 5.033156 11 1 0 3.915188 -0.115123 4.789063 12 1 0 4.231047 1.164647 2.706894 13 6 0 2.673025 1.200221 0.484514 14 1 0 3.517444 1.881948 0.589876 15 1 0 2.866717 0.568446 -0.388030 16 1 0 1.782927 1.793607 0.262365 17 8 0 -1.033505 0.911843 1.627750 18 6 0 -1.511308 -0.039331 -0.517503 19 1 0 -2.501091 -0.405304 -0.238842 20 1 0 -1.643306 0.934192 -0.991907 21 1 0 -1.066986 -0.732146 -1.234477 22 1 0 0.720807 -1.104455 -0.015429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374796 0.000000 3 C 2.468802 1.432144 0.000000 4 C 3.337184 2.456289 1.401610 0.000000 5 C 4.577602 3.715739 2.396571 1.395812 0.000000 6 C 5.075543 4.209184 2.777588 2.429989 1.389897 7 C 4.546101 3.711841 2.412660 2.811510 2.406197 8 C 3.286051 2.432280 1.390968 2.427545 2.766711 9 H 3.289267 2.624455 2.135181 3.398355 3.849233 10 H 5.337575 4.577480 3.393053 3.894579 3.391244 11 H 6.134094 5.292745 3.861128 3.406077 2.145854 12 H 5.395585 4.593367 3.380046 2.142465 1.084439 13 C 3.536000 2.904781 2.535545 1.506619 2.524181 14 H 4.556026 3.976755 3.431768 2.149607 2.614269 15 H 3.759108 2.964837 2.899514 2.167885 3.231530 16 H 3.012551 2.825248 2.828624 2.157221 3.271098 17 O 1.216137 2.277413 2.828368 3.560083 4.590321 18 C 1.518485 2.443976 3.803292 4.609408 5.938442 19 H 2.133014 3.138477 4.445380 5.422602 6.684953 20 H 2.133668 3.178328 4.426048 4.980375 6.313420 21 H 2.199769 2.557970 3.983294 4.765533 6.132063 22 H 2.034657 1.008436 2.104368 2.900444 4.192854 6 7 8 9 10 6 C 0.000000 7 C 1.389612 0.000000 8 C 2.400017 1.388844 0.000000 9 H 3.388007 2.153831 1.082771 0.000000 10 H 2.152049 1.083149 2.146532 2.484452 0.000000 11 H 1.083577 2.149772 3.385286 4.290040 2.484685 12 H 2.143782 3.386321 3.851094 4.933572 4.284485 13 C 3.809791 4.317754 3.813776 4.668638 5.400674 14 H 4.001325 4.807383 4.574886 5.522936 5.870151 15 H 4.449787 4.850314 4.216358 4.970289 5.917481 16 H 4.460934 4.810619 4.139001 4.862764 5.869454 17 O 4.978438 4.471589 3.400181 3.438519 5.190254 18 C 6.518394 5.969508 4.646139 4.491600 6.732093 19 H 7.097731 6.376607 5.032273 4.655897 7.008638 20 H 7.039250 6.646933 5.399287 5.371302 7.468105 21 H 6.758494 6.230765 4.887315 4.740897 7.014310 22 H 4.784462 4.357608 3.119459 3.274142 5.222664 11 12 13 14 15 11 H 0.000000 12 H 2.464347 0.000000 13 C 4.669287 2.714345 0.000000 14 H 4.666868 2.346383 1.090365 0.000000 15 H 5.326242 3.434445 1.094527 1.762111 0.000000 16 H 5.355444 3.516334 1.092581 1.767375 1.760294 17 O 5.961386 5.379960 3.889540 4.767538 4.403751 18 C 7.590273 6.694844 4.477630 5.495993 4.421906 19 H 8.156756 7.514239 5.465568 6.491614 5.457454 20 H 8.088111 6.945665 4.569607 5.480294 4.564947 21 H 7.841289 6.870327 4.547159 5.583793 4.228715 22 H 5.853717 4.988151 3.061475 4.135961 2.746335 16 17 18 19 20 16 H 0.000000 17 O 3.251780 0.000000 18 C 3.849654 2.394815 0.000000 19 H 4.841408 2.715299 1.091448 0.000000 20 H 3.748448 2.689788 1.090976 1.759872 0.000000 21 H 4.091695 3.300935 1.091543 1.776168 1.779794 22 H 3.099037 3.137373 2.523668 3.304444 3.270874 21 22 21 H 0.000000 22 H 2.195653 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1441493 0.7618426 0.6343744 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.6414966805 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.11D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.022763 0.002550 -0.007855 Rot= 0.999992 0.001685 0.000803 0.003570 Ang= 0.46 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724429879 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000859536 0.000376759 0.001475567 2 7 0.000568791 0.000158890 -0.003005977 3 6 -0.002612792 0.004120204 0.003289610 4 6 0.001478085 -0.001541468 -0.000957954 5 6 -0.000007776 0.000109301 -0.000288604 6 6 -0.000273431 0.000012098 0.000106689 7 6 0.000290205 -0.000234562 0.000160826 8 6 0.000572196 -0.001156015 -0.001149137 9 1 -0.000058254 -0.000068031 -0.000075484 10 1 -0.000028000 0.000039007 0.000010205 11 1 0.000001201 -0.000038295 -0.000016679 12 1 -0.000055662 -0.000001926 0.000003370 13 6 0.000090478 -0.000086415 -0.000153998 14 1 -0.000079616 0.000004521 0.000022209 15 1 -0.000026349 -0.000092824 0.000089561 16 1 0.000165984 0.000085380 0.000214148 17 8 0.000045124 -0.000390143 -0.000370259 18 6 -0.000312565 -0.000197660 0.000011570 19 1 0.000228855 0.000086862 -0.000126882 20 1 0.000021660 -0.000185763 0.000099005 21 1 -0.000154120 0.000091305 0.000126782 22 1 0.001005524 -0.001091225 0.000535431 ------------------------------------------------------------------- Cartesian Forces: Max 0.004120204 RMS 0.000946505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001736327 RMS 0.000419853 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 31 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00015 0.00142 0.00224 0.01422 0.01655 Eigenvalues --- 0.01752 0.01941 0.02062 0.02205 0.02269 Eigenvalues --- 0.02339 0.02429 0.02569 0.04292 0.05941 Eigenvalues --- 0.06081 0.06390 0.06758 0.12228 0.12320 Eigenvalues --- 0.14338 0.14654 0.15071 0.15347 0.15664 Eigenvalues --- 0.15745 0.15785 0.16067 0.16474 0.19413 Eigenvalues --- 0.20926 0.21423 0.22465 0.22909 0.23115 Eigenvalues --- 0.24281 0.25749 0.30656 0.32682 0.33113 Eigenvalues --- 0.33526 0.34240 0.34344 0.34647 0.34679 Eigenvalues --- 0.35367 0.35478 0.35614 0.35680 0.36371 Eigenvalues --- 0.37444 0.41472 0.42670 0.46596 0.46826 Eigenvalues --- 0.47371 0.47687 0.49208 0.891001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.41219176D-04 EMin= 1.51127233D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06892288 RMS(Int)= 0.00705557 Iteration 2 RMS(Cart)= 0.01181201 RMS(Int)= 0.00106570 Iteration 3 RMS(Cart)= 0.00016980 RMS(Int)= 0.00105609 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00105609 Iteration 1 RMS(Cart)= 0.00014076 RMS(Int)= 0.00005328 Iteration 2 RMS(Cart)= 0.00007732 RMS(Int)= 0.00005951 Iteration 3 RMS(Cart)= 0.00004248 RMS(Int)= 0.00006728 Iteration 4 RMS(Cart)= 0.00002333 RMS(Int)= 0.00007244 Iteration 5 RMS(Cart)= 0.00001282 RMS(Int)= 0.00007548 Iteration 6 RMS(Cart)= 0.00000704 RMS(Int)= 0.00007721 Iteration 7 RMS(Cart)= 0.00000387 RMS(Int)= 0.00007818 Iteration 8 RMS(Cart)= 0.00000212 RMS(Int)= 0.00007871 Iteration 9 RMS(Cart)= 0.00000117 RMS(Int)= 0.00007901 Iteration 10 RMS(Cart)= 0.00000064 RMS(Int)= 0.00007917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59799 0.00065 0.00000 -0.00827 -0.00827 2.58971 R2 2.29817 -0.00053 0.00000 0.00111 0.00111 2.29928 R3 2.86952 0.00005 0.00000 -0.00053 -0.00053 2.86899 R4 2.70636 0.00066 0.00000 0.00687 0.00687 2.71323 R5 1.90567 0.00035 0.00000 -0.00030 -0.00030 1.90537 R6 2.64866 0.00018 0.00000 -0.00187 -0.00180 2.64686 R7 2.62855 -0.00039 0.00000 -0.00174 -0.00167 2.62688 R8 2.63770 -0.00019 0.00000 -0.00012 -0.00013 2.63757 R9 2.84710 -0.00017 0.00000 0.00002 0.00002 2.84712 R10 2.62653 0.00023 0.00000 0.00088 0.00081 2.62733 R11 2.04929 -0.00004 0.00000 -0.00029 -0.00029 2.04900 R12 2.62599 -0.00007 0.00000 -0.00019 -0.00026 2.62573 R13 2.04766 -0.00002 0.00000 0.00010 0.00010 2.04776 R14 2.62453 0.00011 0.00000 0.00125 0.00126 2.62579 R15 2.04685 -0.00001 0.00000 -0.00014 -0.00014 2.04672 R16 2.04614 0.00008 0.00000 0.00084 0.00084 2.04698 R17 2.06049 -0.00006 0.00000 -0.00022 -0.00022 2.06027 R18 2.06836 -0.00002 0.00000 -0.00185 -0.00185 2.06651 R19 2.06468 -0.00013 0.00000 -0.00095 -0.00095 2.06373 R20 2.06254 -0.00027 0.00000 -0.00087 -0.00087 2.06166 R21 2.06165 -0.00021 0.00000 -0.00064 -0.00064 2.06101 R22 2.06272 -0.00020 0.00000 -0.00048 -0.00048 2.06224 A1 2.14545 0.00004 0.00000 -0.00237 -0.00238 2.14308 A2 2.01047 0.00006 0.00000 0.00251 0.00251 2.01298 A3 2.12712 -0.00011 0.00000 -0.00003 -0.00004 2.12708 A4 2.14954 -0.00021 0.00000 0.00753 0.00160 2.15114 A5 2.03154 0.00158 0.00000 0.03848 0.03264 2.06418 A6 2.06119 -0.00110 0.00000 0.00796 0.00189 2.06308 A7 2.09742 0.00088 0.00000 0.00162 0.00078 2.09820 A8 2.07654 -0.00106 0.00000 -0.00143 -0.00227 2.07427 A9 2.10750 0.00027 0.00000 0.00373 0.00318 2.11068 A10 2.05770 -0.00020 0.00000 -0.00208 -0.00198 2.05572 A11 2.11721 0.00030 0.00000 0.00096 0.00089 2.11810 A12 2.10827 -0.00010 0.00000 0.00110 0.00104 2.10931 A13 2.11979 -0.00000 0.00000 0.00008 0.00004 2.11983 A14 2.07625 -0.00001 0.00000 0.00030 0.00030 2.07655 A15 2.08703 0.00002 0.00000 -0.00025 -0.00024 2.08678 A16 2.09306 0.00012 0.00000 0.00209 0.00199 2.09505 A17 2.09159 -0.00004 0.00000 -0.00037 -0.00033 2.09126 A18 2.09847 -0.00007 0.00000 -0.00165 -0.00161 2.09686 A19 2.08551 -0.00015 0.00000 -0.00271 -0.00272 2.08279 A20 2.10283 0.00008 0.00000 0.00034 0.00034 2.10317 A21 2.09485 0.00007 0.00000 0.00237 0.00238 2.09722 A22 2.10201 0.00000 0.00000 0.00010 0.00024 2.10224 A23 2.07371 -0.00007 0.00000 0.00062 0.00055 2.07425 A24 2.10746 0.00007 0.00000 -0.00072 -0.00079 2.10667 A25 1.93229 0.00000 0.00000 -0.00095 -0.00095 1.93134 A26 1.95358 -0.00012 0.00000 -0.00282 -0.00283 1.95075 A27 1.94062 -0.00008 0.00000 -0.00350 -0.00351 1.93711 A28 1.87641 0.00009 0.00000 0.00588 0.00588 1.88228 A29 1.88704 -0.00006 0.00000 0.00054 0.00054 1.88758 A30 1.87084 0.00018 0.00000 0.00132 0.00131 1.87215 A31 1.89398 0.00007 0.00000 0.00010 0.00010 1.89408 A32 1.89534 -0.00002 0.00000 0.00124 0.00124 1.89658 A33 1.98750 0.00007 0.00000 0.00080 0.00080 1.98829 A34 1.87602 -0.00003 0.00000 -0.00041 -0.00041 1.87561 A35 1.90077 -0.00008 0.00000 0.00020 0.00020 1.90097 A36 1.90711 -0.00000 0.00000 -0.00199 -0.00199 1.90512 D1 -0.12864 0.00046 0.00000 0.10518 0.10632 -0.02232 D2 -2.96048 -0.00035 0.00000 -0.09532 -0.09647 -3.05694 D3 3.03054 0.00065 0.00000 0.09808 0.09923 3.12977 D4 0.19871 -0.00016 0.00000 -0.10242 -0.10357 0.09514 D5 2.06764 -0.00007 0.00000 0.00511 0.00511 2.07275 D6 -2.18128 -0.00009 0.00000 0.00535 0.00536 -2.17592 D7 -0.05227 -0.00006 0.00000 0.00425 0.00425 -0.04801 D8 -1.05656 0.00011 0.00000 -0.00189 -0.00189 -1.05845 D9 0.97770 0.00009 0.00000 -0.00164 -0.00164 0.97606 D10 3.10672 0.00012 0.00000 -0.00275 -0.00275 3.10397 D11 -1.57080 -0.00174 0.00000 0.00000 0.00000 -1.57079 D12 1.50818 -0.00026 0.00000 0.07130 0.07145 1.57963 D13 1.25611 -0.00047 0.00000 0.20874 0.20779 1.46389 D14 -1.94810 0.00101 0.00000 0.28004 0.27923 -1.66887 D15 3.12292 0.00077 0.00000 0.03838 0.03860 -3.12166 D16 -0.01478 0.00081 0.00000 0.04576 0.04597 0.03120 D17 0.04506 -0.00069 0.00000 -0.03401 -0.03415 0.01091 D18 -3.09263 -0.00065 0.00000 -0.02663 -0.02678 -3.11941 D19 -3.11424 -0.00083 0.00000 -0.04332 -0.04341 3.12554 D20 0.02246 -0.00088 0.00000 -0.04531 -0.04542 -0.02296 D21 -0.03563 0.00068 0.00000 0.02832 0.02847 -0.00716 D22 3.10106 0.00063 0.00000 0.02633 0.02646 3.12753 D23 -0.02587 0.00026 0.00000 0.01902 0.01906 -0.00681 D24 3.13221 0.00019 0.00000 0.00950 0.00951 -3.14146 D25 3.11185 0.00023 0.00000 0.01168 0.01172 3.12358 D26 -0.01326 0.00015 0.00000 0.00216 0.00218 -0.01108 D27 3.06430 -0.00001 0.00000 0.03435 0.03435 3.09865 D28 -1.12564 0.00003 0.00000 0.03927 0.03927 -1.08637 D29 0.96624 0.00012 0.00000 0.03663 0.03663 1.00286 D30 -0.07328 0.00002 0.00000 0.04195 0.04196 -0.03133 D31 2.01996 0.00006 0.00000 0.04687 0.04687 2.06683 D32 -2.17135 0.00016 0.00000 0.04423 0.04423 -2.12712 D33 -0.00317 0.00019 0.00000 0.00205 0.00205 -0.00113 D34 -3.13219 -0.00005 0.00000 -0.00526 -0.00528 -3.13747 D35 3.12183 0.00026 0.00000 0.01163 0.01165 3.13349 D36 -0.00718 0.00002 0.00000 0.00432 0.00433 -0.00285 D37 0.01368 -0.00021 0.00000 -0.00852 -0.00854 0.00513 D38 -3.12449 -0.00024 0.00000 -0.00738 -0.00740 -3.13188 D39 -3.14054 0.00003 0.00000 -0.00118 -0.00119 3.14146 D40 0.00448 -0.00000 0.00000 -0.00004 -0.00004 0.00444 D41 0.00555 -0.00022 0.00000 -0.00658 -0.00659 -0.00104 D42 -3.13106 -0.00018 0.00000 -0.00455 -0.00454 -3.13560 D43 -3.13946 -0.00019 0.00000 -0.00772 -0.00774 3.13599 D44 0.00712 -0.00014 0.00000 -0.00569 -0.00569 0.00143 Item Value Threshold Converged? Maximum Force 0.001341 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.283267 0.001800 NO RMS Displacement 0.078395 0.001200 NO Predicted change in Energy=-3.813445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668275 0.199651 0.693434 2 7 0 0.449797 -0.583556 0.814049 3 6 0 1.395685 -0.445754 1.885389 4 6 0 2.489508 0.419059 1.753150 5 6 0 3.390672 0.495559 2.816235 6 6 0 3.211389 -0.252114 3.974615 7 6 0 2.115644 -1.098160 4.093745 8 6 0 1.210204 -1.191315 3.043868 9 1 0 0.345376 -1.839647 3.115242 10 1 0 1.963795 -1.677260 4.996319 11 1 0 3.925582 -0.169301 4.785371 12 1 0 4.244369 1.159033 2.734501 13 6 0 2.684479 1.252706 0.513408 14 1 0 3.562589 1.891121 0.613375 15 1 0 2.821467 0.631190 -0.375862 16 1 0 1.817961 1.892053 0.331689 17 8 0 -0.959168 1.061742 1.501271 18 6 0 -1.536804 -0.089990 -0.517646 19 1 0 -2.523835 -0.398916 -0.170392 20 1 0 -1.663449 0.832761 -1.085084 21 1 0 -1.135341 -0.862650 -1.175472 22 1 0 0.665446 -1.226214 0.067649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370418 0.000000 3 C 2.469258 1.435780 0.000000 4 C 3.338074 2.459181 1.400657 0.000000 5 C 4.590087 3.717793 2.394268 1.395743 0.000000 6 C 5.101180 4.210157 2.774733 2.430328 1.390325 7 C 4.582209 3.714333 2.412636 2.814270 2.407835 8 C 3.314817 2.433040 1.390086 2.428143 2.766189 9 H 3.324362 2.623768 2.135093 3.399169 3.849210 10 H 5.381952 4.580367 3.393706 3.897316 3.392623 11 H 6.163083 5.293778 3.858328 3.406294 2.146081 12 H 5.405594 4.596034 3.378067 2.142463 1.084286 13 C 3.518848 2.907928 2.535367 1.506632 2.524874 14 H 4.557159 3.981680 3.431396 2.148850 2.613377 15 H 3.675312 2.918272 2.881999 2.165153 3.245285 16 H 3.029267 2.869353 2.838599 2.154353 3.255239 17 O 1.216725 2.272544 2.822307 3.517079 4.579389 18 C 1.518206 2.442049 3.807970 4.650467 5.978098 19 H 2.132505 3.137786 4.426179 5.431640 6.685912 20 H 2.134086 3.174660 4.451585 5.047155 6.393601 21 H 2.199873 2.559052 3.993590 4.833129 6.185730 22 H 2.050245 1.008279 2.108683 2.979101 4.236282 6 7 8 9 10 6 C 0.000000 7 C 1.389476 0.000000 8 C 2.398568 1.389511 0.000000 9 H 3.387154 2.154326 1.083215 0.000000 10 H 2.152071 1.083077 2.148512 2.486785 0.000000 11 H 1.083630 2.148720 3.383876 4.289202 2.483354 12 H 2.143891 3.387320 3.850455 4.933476 4.285020 13 C 3.810783 4.320759 3.814440 4.669431 5.403756 14 H 4.001841 4.810657 4.576289 5.525253 5.873643 15 H 4.456335 4.844195 4.196695 4.942051 5.909727 16 H 4.450843 4.814879 4.151198 4.882854 5.875376 17 O 5.023663 4.565147 3.487412 3.567183 5.316126 18 C 6.538504 5.968393 4.630697 4.449919 6.721416 19 H 7.077812 6.340077 4.990232 4.593851 6.961888 20 H 7.109258 6.695541 5.422455 5.368415 7.512694 21 H 6.766847 6.195887 4.838640 4.642981 6.954081 22 H 4.763936 4.281229 3.025865 3.125151 5.116731 11 12 13 14 15 11 H 0.000000 12 H 2.464176 0.000000 13 C 4.670343 2.715747 0.000000 14 H 4.667188 2.345197 1.090250 0.000000 15 H 5.338368 3.460871 1.093548 1.765015 0.000000 16 H 5.341023 3.492603 1.092080 1.767222 1.759950 17 O 6.013447 5.348562 3.780013 4.682149 4.242899 18 C 7.613536 6.749702 4.548092 5.586397 4.419811 19 H 8.136786 7.528226 5.506539 6.550048 5.447530 20 H 8.167229 7.042584 4.651452 5.596103 4.545118 21 H 7.850179 6.950998 4.681674 5.731822 4.304331 22 H 5.831162 5.060651 3.228039 4.290575 2.880118 16 17 18 19 20 16 H 0.000000 17 O 3.125665 0.000000 18 C 3.988022 2.395031 0.000000 19 H 4.934756 2.715909 1.090986 0.000000 20 H 3.905069 2.690293 1.090639 1.758964 0.000000 21 H 4.310675 3.301404 1.091289 1.775711 1.778057 22 H 3.334906 3.151091 2.546268 3.303422 3.315407 21 22 21 H 0.000000 22 H 2.218189 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1613516 0.7538866 0.6320752 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.2376919005 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.09D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.034764 0.054676 -0.039330 Rot= 0.999986 0.001089 0.002818 0.004454 Ang= 0.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724818428 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000923685 0.000089159 -0.000397734 2 7 0.001514140 0.000591952 0.000910289 3 6 -0.000307280 -0.000540889 -0.001074459 4 6 0.000174747 0.000454970 -0.000115439 5 6 -0.000170800 -0.000152331 0.000031322 6 6 0.000088487 -0.000022654 0.000238676 7 6 0.000072946 0.000281888 -0.000275021 8 6 -0.000033319 -0.000477854 0.000422209 9 1 -0.000013448 0.000106818 0.000001624 10 1 -0.000043569 -0.000104069 -0.000061470 11 1 0.000035112 0.000048676 -0.000038664 12 1 -0.000008702 0.000036866 -0.000004033 13 6 -0.000113926 -0.000218758 0.000457922 14 1 0.000076528 -0.000006771 -0.000125120 15 1 0.000065975 -0.000055959 -0.000129813 16 1 -0.000104243 0.000147241 0.000012134 17 8 0.000033633 0.000034421 0.000013575 18 6 -0.000065635 0.000109169 -0.000345062 19 1 -0.000035955 -0.000011410 0.000074263 20 1 -0.000003800 0.000041616 0.000042287 21 1 0.000070931 -0.000035374 0.000084162 22 1 -0.000308137 -0.000316706 0.000278354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514140 RMS 0.000343516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000929308 RMS 0.000180619 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 31 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.89D-04 DEPred=-3.81D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 1.2773D+00 1.3105D+00 Trust test= 1.02D+00 RLast= 4.37D-01 DXMaxT set to 1.28D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00114 0.00221 0.01477 0.01661 Eigenvalues --- 0.01840 0.01940 0.02102 0.02208 0.02268 Eigenvalues --- 0.02339 0.02428 0.02571 0.04299 0.05941 Eigenvalues --- 0.06087 0.06402 0.06771 0.12229 0.12679 Eigenvalues --- 0.14354 0.14695 0.15070 0.15353 0.15669 Eigenvalues --- 0.15748 0.15787 0.16073 0.16477 0.19395 Eigenvalues --- 0.20988 0.21670 0.22515 0.22963 0.23143 Eigenvalues --- 0.24315 0.25772 0.30752 0.32676 0.33088 Eigenvalues --- 0.33659 0.34239 0.34341 0.34640 0.34692 Eigenvalues --- 0.35370 0.35486 0.35614 0.35685 0.36410 Eigenvalues --- 0.37533 0.41441 0.42667 0.46590 0.46848 Eigenvalues --- 0.47368 0.47686 0.49213 0.891411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.83502204D-04 EMin= 1.51061120D-04 Quartic linear search produced a step of 0.47018. Iteration 1 RMS(Cart)= 0.05632661 RMS(Int)= 0.00777056 Iteration 2 RMS(Cart)= 0.01333645 RMS(Int)= 0.00188787 Iteration 3 RMS(Cart)= 0.00022641 RMS(Int)= 0.00187914 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00187914 Iteration 1 RMS(Cart)= 0.00016583 RMS(Int)= 0.00006314 Iteration 2 RMS(Cart)= 0.00009112 RMS(Int)= 0.00007052 Iteration 3 RMS(Cart)= 0.00005007 RMS(Int)= 0.00007972 Iteration 4 RMS(Cart)= 0.00002751 RMS(Int)= 0.00008584 Iteration 5 RMS(Cart)= 0.00001512 RMS(Int)= 0.00008946 Iteration 6 RMS(Cart)= 0.00000831 RMS(Int)= 0.00009151 Iteration 7 RMS(Cart)= 0.00000456 RMS(Int)= 0.00009265 Iteration 8 RMS(Cart)= 0.00000251 RMS(Int)= 0.00009329 Iteration 9 RMS(Cart)= 0.00000138 RMS(Int)= 0.00009364 Iteration 10 RMS(Cart)= 0.00000076 RMS(Int)= 0.00009383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58971 0.00093 -0.00389 -0.00132 -0.00521 2.58451 R2 2.29928 0.00003 0.00052 0.00094 0.00147 2.30074 R3 2.86899 0.00012 -0.00025 -0.00024 -0.00049 2.86851 R4 2.71323 -0.00073 0.00323 -0.00398 -0.00075 2.71248 R5 1.90537 -0.00007 -0.00014 -0.00093 -0.00107 1.90430 R6 2.64686 0.00016 -0.00085 0.00055 -0.00025 2.64660 R7 2.62688 0.00033 -0.00078 0.00130 0.00056 2.62744 R8 2.63757 -0.00002 -0.00006 0.00001 -0.00006 2.63751 R9 2.84712 -0.00026 0.00001 -0.00117 -0.00116 2.84596 R10 2.62733 -0.00002 0.00038 -0.00019 0.00015 2.62748 R11 2.04900 0.00002 -0.00014 0.00011 -0.00003 2.04898 R12 2.62573 -0.00001 -0.00012 0.00009 -0.00008 2.62565 R13 2.04776 -0.00000 0.00005 -0.00003 0.00002 2.04778 R14 2.62579 -0.00007 0.00059 -0.00008 0.00052 2.62632 R15 2.04672 0.00001 -0.00006 0.00007 0.00000 2.04672 R16 2.04698 -0.00005 0.00039 -0.00005 0.00035 2.04733 R17 2.06027 0.00005 -0.00010 0.00042 0.00032 2.06059 R18 2.06651 0.00015 -0.00087 -0.00056 -0.00143 2.06508 R19 2.06373 0.00017 -0.00044 0.00089 0.00044 2.06417 R20 2.06166 0.00006 -0.00041 0.00058 0.00017 2.06184 R21 2.06101 0.00001 -0.00030 0.00019 -0.00011 2.06090 R22 2.06224 0.00000 -0.00023 0.00043 0.00020 2.06244 A1 2.14308 -0.00006 -0.00112 -0.00037 -0.00154 2.14154 A2 2.01298 0.00006 0.00118 0.00050 0.00163 2.01461 A3 2.12708 0.00000 -0.00002 0.00000 -0.00007 2.12701 A4 2.15114 0.00086 0.00075 0.00912 -0.00101 2.15012 A5 2.06418 -0.00047 0.01535 -0.00328 0.00101 2.06520 A6 2.06308 -0.00037 0.00089 0.00716 -0.00278 2.06031 A7 2.09820 0.00002 0.00037 -0.00361 -0.00373 2.09447 A8 2.07427 0.00007 -0.00107 0.00462 0.00307 2.07734 A9 2.11068 -0.00009 0.00150 -0.00093 0.00024 2.11093 A10 2.05572 -0.00000 -0.00093 0.00057 -0.00030 2.05543 A11 2.11810 -0.00009 0.00042 -0.00166 -0.00129 2.11681 A12 2.10931 0.00009 0.00049 0.00105 0.00148 2.11079 A13 2.11983 0.00012 0.00002 0.00043 0.00043 2.12026 A14 2.07655 -0.00008 0.00014 -0.00076 -0.00062 2.07594 A15 2.08678 -0.00004 -0.00011 0.00033 0.00021 2.08699 A16 2.09505 -0.00013 0.00094 -0.00094 -0.00006 2.09500 A17 2.09126 -0.00001 -0.00016 0.00063 0.00050 2.09176 A18 2.09686 0.00014 -0.00076 0.00029 -0.00044 2.09642 A19 2.08279 0.00020 -0.00128 0.00115 -0.00013 2.08266 A20 2.10317 0.00001 0.00016 0.00000 0.00017 2.10333 A21 2.09722 -0.00020 0.00112 -0.00116 -0.00004 2.09718 A22 2.10224 -0.00009 0.00011 -0.00034 -0.00014 2.10210 A23 2.07425 0.00001 0.00026 0.00174 0.00195 2.07620 A24 2.10667 0.00008 -0.00037 -0.00141 -0.00183 2.10484 A25 1.93134 0.00012 -0.00045 0.00100 0.00055 1.93189 A26 1.95075 0.00002 -0.00133 0.00013 -0.00120 1.94955 A27 1.93711 -0.00001 -0.00165 -0.00211 -0.00377 1.93334 A28 1.88228 -0.00012 0.00276 0.00151 0.00427 1.88656 A29 1.88758 -0.00004 0.00025 0.00050 0.00075 1.88833 A30 1.87215 0.00002 0.00061 -0.00098 -0.00038 1.87177 A31 1.89408 -0.00006 0.00005 0.00047 0.00051 1.89459 A32 1.89658 -0.00002 0.00058 -0.00057 0.00001 1.89659 A33 1.98829 -0.00013 0.00038 -0.00032 0.00005 1.98834 A34 1.87561 0.00004 -0.00019 0.00056 0.00037 1.87598 A35 1.90097 0.00008 0.00009 0.00108 0.00117 1.90214 A36 1.90512 0.00010 -0.00093 -0.00114 -0.00208 1.90304 D1 -0.02232 0.00008 0.04999 0.06055 0.11099 0.08867 D2 -3.05694 -0.00012 -0.04536 -0.08472 -0.13054 3.09571 D3 3.12977 0.00001 0.04665 0.04623 0.09334 -3.06007 D4 0.09514 -0.00019 -0.04870 -0.09904 -0.14818 -0.05304 D5 2.07275 0.00002 0.00240 0.00069 0.00310 2.07585 D6 -2.17592 0.00002 0.00252 0.00129 0.00382 -2.17211 D7 -0.04801 0.00005 0.00200 -0.00081 0.00119 -0.04683 D8 -1.05845 -0.00005 -0.00089 -0.01348 -0.01438 -1.07283 D9 0.97606 -0.00004 -0.00077 -0.01288 -0.01366 0.96240 D10 3.10397 -0.00001 -0.00129 -0.01499 -0.01628 3.08768 D11 -1.57079 0.00011 0.00000 0.00000 0.00000 -1.57079 D12 1.57963 0.00008 0.03359 -0.01071 0.02311 1.60274 D13 1.46389 0.00031 0.09770 0.14459 0.24111 1.70500 D14 -1.66887 0.00028 0.13129 0.13388 0.26422 -1.40465 D15 -3.12166 -0.00000 0.01815 -0.00503 0.01329 -3.10838 D16 0.03120 0.00000 0.02162 -0.00112 0.02067 0.05186 D17 0.01091 0.00003 -0.01606 0.00593 -0.01026 0.00065 D18 -3.11941 0.00003 -0.01259 0.00985 -0.00288 -3.12230 D19 3.12554 -0.00001 -0.02041 0.00271 -0.01788 3.10766 D20 -0.02296 -0.00002 -0.02136 0.00147 -0.02008 -0.04304 D21 -0.00716 -0.00004 0.01339 -0.00807 0.00548 -0.00168 D22 3.12753 -0.00005 0.01244 -0.00930 0.00328 3.13080 D23 -0.00681 -0.00001 0.00896 -0.00017 0.00884 0.00203 D24 -3.14146 0.00001 0.00447 -0.00069 0.00381 -3.13766 D25 3.12358 -0.00002 0.00551 -0.00408 0.00146 3.12504 D26 -0.01108 0.00000 0.00103 -0.00461 -0.00357 -0.01464 D27 3.09865 0.00006 0.01615 0.03880 0.05495 -3.12959 D28 -1.08637 0.00001 0.01846 0.04148 0.05993 -1.02644 D29 1.00286 0.00004 0.01722 0.03889 0.05611 1.05898 D30 -0.03133 0.00007 0.01973 0.04284 0.06257 0.03124 D31 2.06683 0.00002 0.02204 0.04552 0.06756 2.13439 D32 -2.12712 0.00005 0.02080 0.04293 0.06374 -2.06338 D33 -0.00113 -0.00000 0.00096 -0.00354 -0.00255 -0.00368 D34 -3.13747 -0.00000 -0.00248 -0.00139 -0.00388 -3.14134 D35 3.13349 -0.00002 0.00548 -0.00301 0.00251 3.13599 D36 -0.00285 -0.00002 0.00204 -0.00086 0.00118 -0.00167 D37 0.00513 -0.00000 -0.00402 0.00149 -0.00255 0.00258 D38 -3.13188 -0.00002 -0.00348 0.00199 -0.00152 -3.13341 D39 3.14146 -0.00001 -0.00056 -0.00066 -0.00122 3.14024 D40 0.00444 -0.00002 -0.00002 -0.00016 -0.00019 0.00425 D41 -0.00104 0.00002 -0.00310 0.00423 0.00109 0.00005 D42 -3.13560 0.00004 -0.00214 0.00548 0.00331 -3.13229 D43 3.13599 0.00004 -0.00364 0.00374 0.00007 3.13606 D44 0.00143 0.00005 -0.00268 0.00498 0.00229 0.00372 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.205358 0.001800 NO RMS Displacement 0.065790 0.001200 NO Predicted change in Energy=-8.078439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636757 0.233585 0.648181 2 7 0 0.473837 -0.552868 0.784472 3 6 0 1.400403 -0.422335 1.872936 4 6 0 2.497609 0.440581 1.759016 5 6 0 3.391181 0.501058 2.829474 6 6 0 3.207211 -0.267859 3.973213 7 6 0 2.112325 -1.117654 4.071219 8 6 0 1.210763 -1.190748 3.016065 9 1 0 0.345366 -1.839958 3.074097 10 1 0 1.957391 -1.714440 4.961668 11 1 0 3.917473 -0.199913 4.788802 12 1 0 4.245353 1.165607 2.763045 13 6 0 2.697096 1.294578 0.534685 14 1 0 3.607617 1.887997 0.623092 15 1 0 2.773133 0.689425 -0.372071 16 1 0 1.856290 1.978347 0.398103 17 8 0 -0.877561 1.166409 1.392600 18 6 0 -1.553528 -0.127662 -0.506461 19 1 0 -2.531687 -0.393781 -0.102933 20 1 0 -1.687049 0.753511 -1.135012 21 1 0 -1.187109 -0.951433 -1.121506 22 1 0 0.587735 -1.332448 0.156171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.367663 0.000000 3 C 2.465821 1.435380 0.000000 4 C 3.331823 2.456079 1.400522 0.000000 5 C 4.588449 3.715331 2.393912 1.395711 0.000000 6 C 5.107188 4.209588 2.774812 2.430657 1.390402 7 C 4.593526 3.715687 2.413037 2.814751 2.407827 8 C 3.323992 2.435150 1.390383 2.428452 2.766089 9 H 3.339044 2.629731 2.136714 3.400360 3.849310 10 H 5.397274 4.582482 3.394118 3.897811 3.392704 11 H 6.170386 5.293190 3.858417 3.406736 2.146465 12 H 5.401510 4.592628 3.377513 2.142043 1.084273 13 C 3.500452 2.901436 2.533795 1.506019 2.525368 14 H 4.555482 3.975480 3.430967 2.148826 2.615065 15 H 3.588322 2.857910 2.856651 2.163185 3.266092 16 H 3.053197 2.909898 2.854161 2.151301 3.232621 17 O 1.217501 2.269804 2.818501 3.471723 4.552961 18 C 1.517948 2.440803 3.804480 4.676216 5.997824 19 H 2.132726 3.137830 4.400705 5.427415 6.669341 20 H 2.133826 3.171825 4.467966 5.097517 6.447425 21 H 2.199760 2.559365 3.992724 4.879780 6.219381 22 H 2.047905 1.007711 2.106186 3.059471 4.285744 6 7 8 9 10 6 C 0.000000 7 C 1.389436 0.000000 8 C 2.398679 1.389787 0.000000 9 H 3.386749 2.153630 1.083399 0.000000 10 H 2.152136 1.083078 2.148739 2.485418 0.000000 11 H 1.083639 2.148425 3.383878 4.288346 2.483062 12 H 2.144078 3.387389 3.850346 4.933566 4.285252 13 C 3.811155 4.320636 3.813565 4.669536 5.403659 14 H 4.003917 4.812423 4.577106 5.526967 5.875716 15 H 4.470605 4.842007 4.177980 4.916087 5.907011 16 H 4.433040 4.810671 4.160960 4.901356 5.871373 17 O 5.040045 4.618589 3.543010 3.655301 5.392076 18 C 6.538484 5.947580 4.602134 4.399789 6.689159 19 H 7.040297 6.286047 4.936520 4.523536 6.895371 20 H 7.147793 6.711284 5.422996 5.345408 7.519456 21 H 6.762653 6.154534 4.788168 4.554233 6.890215 22 H 4.750244 4.206912 2.930399 2.971633 5.011454 11 12 13 14 15 11 H 0.000000 12 H 2.464922 0.000000 13 C 4.671224 2.716491 0.000000 14 H 4.669959 2.346903 1.090417 0.000000 15 H 5.360508 3.496160 1.092794 1.767283 0.000000 16 H 5.317098 3.458485 1.092314 1.768030 1.759286 17 O 6.032692 5.303053 3.678400 4.607565 4.082787 18 C 7.614255 6.781536 4.601582 5.654749 4.405189 19 H 8.096809 7.521555 5.531482 6.589740 5.420968 20 H 8.210435 7.110419 4.722432 5.693107 4.525418 21 H 7.845589 7.005943 4.782738 5.839125 4.351733 22 H 5.816447 5.139479 3.390272 4.439479 3.023735 16 17 18 19 20 16 H 0.000000 17 O 3.020300 0.000000 18 C 4.108572 2.395409 0.000000 19 H 5.013219 2.721570 1.091077 0.000000 20 H 4.050421 2.685996 1.090583 1.759227 0.000000 21 H 4.489443 3.301788 1.091395 1.776615 1.776783 22 H 3.553748 3.149625 2.544720 3.267878 3.345597 21 22 21 H 0.000000 22 H 2.219843 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1691326 0.7527714 0.6320765 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.4098720135 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.08D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.039664 0.036923 -0.041605 Rot= 0.999991 0.000683 0.002815 0.003004 Ang= 0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724980687 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001622174 0.002203925 -0.000885950 2 7 0.000957206 -0.000875082 0.002247369 3 6 0.001636685 -0.001548886 -0.001785547 4 6 -0.000576159 0.001201339 0.000372410 5 6 -0.000172449 -0.000172670 0.000030425 6 6 0.000049610 -0.000016327 0.000237020 7 6 0.000004720 0.000206959 -0.000338623 8 6 0.000068984 -0.000191334 0.000579942 9 1 -0.000047481 0.000002887 0.000008231 10 1 -0.000053030 -0.000096724 -0.000049655 11 1 0.000043912 0.000072460 -0.000058840 12 1 0.000009752 -0.000000430 0.000014485 13 6 -0.000010349 -0.000038178 0.000479284 14 1 0.000019305 -0.000040312 -0.000130079 15 1 0.000064990 -0.000109721 -0.000153417 16 1 -0.000102560 0.000122006 -0.000045167 17 8 0.000001760 -0.000279315 -0.000294379 18 6 -0.000146001 0.000052672 -0.000520247 19 1 -0.000047067 0.000017493 0.000063857 20 1 -0.000036212 0.000058137 0.000103631 21 1 0.000077486 -0.000028794 0.000155566 22 1 -0.000120926 -0.000540103 -0.000030315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247369 RMS 0.000639671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002739451 RMS 0.000368700 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 31 out of 41 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 DE= -1.62D-04 DEPred=-8.08D-05 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 2.1482D+00 1.3854D+00 Trust test= 2.01D+00 RLast= 4.62D-01 DXMaxT set to 1.39D+00 ITU= 1 1 0 Eigenvalues --- 0.00015 0.00054 0.00221 0.01480 0.01661 Eigenvalues --- 0.01856 0.01939 0.02104 0.02209 0.02268 Eigenvalues --- 0.02339 0.02428 0.02572 0.04296 0.05944 Eigenvalues --- 0.06085 0.06404 0.06786 0.12231 0.12586 Eigenvalues --- 0.14343 0.14670 0.15065 0.15317 0.15667 Eigenvalues --- 0.15754 0.15791 0.16071 0.16480 0.19293 Eigenvalues --- 0.20958 0.21503 0.22581 0.23046 0.23083 Eigenvalues --- 0.24309 0.25776 0.30776 0.32674 0.33073 Eigenvalues --- 0.33657 0.34231 0.34334 0.34638 0.34695 Eigenvalues --- 0.35380 0.35489 0.35614 0.35705 0.36381 Eigenvalues --- 0.37612 0.42219 0.43241 0.46729 0.47046 Eigenvalues --- 0.47684 0.48082 0.49593 0.891281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.23903772D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.05700 -1.05700 Iteration 1 RMS(Cart)= 0.05384633 RMS(Int)= 0.00964535 Iteration 2 RMS(Cart)= 0.01625880 RMS(Int)= 0.00308227 Iteration 3 RMS(Cart)= 0.00033859 RMS(Int)= 0.00307116 Iteration 4 RMS(Cart)= 0.00000299 RMS(Int)= 0.00307116 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00307116 Iteration 1 RMS(Cart)= 0.00033405 RMS(Int)= 0.00012548 Iteration 2 RMS(Cart)= 0.00018278 RMS(Int)= 0.00014016 Iteration 3 RMS(Cart)= 0.00010001 RMS(Int)= 0.00015837 Iteration 4 RMS(Cart)= 0.00005471 RMS(Int)= 0.00017042 Iteration 5 RMS(Cart)= 0.00002993 RMS(Int)= 0.00017750 Iteration 6 RMS(Cart)= 0.00001638 RMS(Int)= 0.00018150 Iteration 7 RMS(Cart)= 0.00000896 RMS(Int)= 0.00018373 Iteration 8 RMS(Cart)= 0.00000490 RMS(Int)= 0.00018495 Iteration 9 RMS(Cart)= 0.00000268 RMS(Int)= 0.00018563 Iteration 10 RMS(Cart)= 0.00000147 RMS(Int)= 0.00018600 Iteration 11 RMS(Cart)= 0.00000080 RMS(Int)= 0.00018620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58451 0.00274 -0.00550 0.01143 0.00593 2.59044 R2 2.30074 -0.00039 0.00155 -0.00237 -0.00082 2.29993 R3 2.86851 0.00022 -0.00051 0.00040 -0.00012 2.86839 R4 2.71248 -0.00009 -0.00080 -0.00019 -0.00099 2.71149 R5 1.90430 0.00042 -0.00113 0.00204 0.00090 1.90520 R6 2.64660 0.00008 -0.00027 -0.00020 -0.00044 2.64616 R7 2.62744 0.00036 0.00059 0.00105 0.00167 2.62911 R8 2.63751 0.00000 -0.00006 0.00017 0.00011 2.63762 R9 2.84596 -0.00016 -0.00123 0.00005 -0.00118 2.84478 R10 2.62748 -0.00005 0.00015 -0.00017 -0.00004 2.62744 R11 2.04898 0.00001 -0.00003 -0.00000 -0.00003 2.04895 R12 2.62565 -0.00004 -0.00008 0.00007 -0.00003 2.62562 R13 2.04778 -0.00001 0.00002 -0.00011 -0.00009 2.04769 R14 2.62632 -0.00020 0.00055 -0.00074 -0.00019 2.62613 R15 2.04672 0.00002 0.00000 0.00013 0.00013 2.04685 R16 2.04733 0.00004 0.00037 0.00038 0.00075 2.04808 R17 2.06059 -0.00002 0.00033 -0.00006 0.00027 2.06086 R18 2.06508 0.00019 -0.00151 0.00047 -0.00104 2.06404 R19 2.06417 0.00016 0.00047 0.00041 0.00088 2.06505 R20 2.06184 0.00006 0.00018 0.00020 0.00038 2.06222 R21 2.06090 -0.00001 -0.00011 -0.00017 -0.00029 2.06062 R22 2.06244 -0.00004 0.00021 -0.00030 -0.00009 2.06234 A1 2.14154 0.00008 -0.00163 -0.00027 -0.00200 2.13954 A2 2.01461 0.00007 0.00173 -0.00093 0.00069 2.01530 A3 2.12701 -0.00014 -0.00007 0.00119 0.00102 2.12803 A4 2.15012 0.00111 -0.00107 0.00577 -0.01262 2.13750 A5 2.06520 -0.00044 0.00107 -0.00348 -0.02079 2.04441 A6 2.06031 -0.00060 -0.00293 -0.00246 -0.02321 2.03709 A7 2.09447 0.00006 -0.00394 0.00081 -0.00327 2.09120 A8 2.07734 0.00007 0.00324 -0.00028 0.00281 2.08015 A9 2.11093 -0.00012 0.00026 -0.00034 -0.00020 2.11073 A10 2.05543 -0.00004 -0.00031 -0.00026 -0.00055 2.05488 A11 2.11681 -0.00003 -0.00136 0.00004 -0.00135 2.11546 A12 2.11079 0.00007 0.00157 0.00026 0.00179 2.11259 A13 2.12026 0.00015 0.00045 0.00082 0.00126 2.12151 A14 2.07594 -0.00006 -0.00065 -0.00024 -0.00089 2.07504 A15 2.08699 -0.00009 0.00022 -0.00058 -0.00037 2.08663 A16 2.09500 -0.00012 -0.00006 -0.00083 -0.00092 2.09408 A17 2.09176 -0.00004 0.00053 -0.00022 0.00033 2.09209 A18 2.09642 0.00017 -0.00046 0.00105 0.00060 2.09702 A19 2.08266 0.00015 -0.00014 0.00057 0.00044 2.08309 A20 2.10333 0.00003 0.00017 0.00031 0.00049 2.10382 A21 2.09718 -0.00018 -0.00004 -0.00088 -0.00092 2.09626 A22 2.10210 -0.00002 -0.00015 0.00004 -0.00006 2.10204 A23 2.07620 0.00000 0.00206 0.00063 0.00266 2.07887 A24 2.10484 0.00002 -0.00193 -0.00067 -0.00262 2.10223 A25 1.93189 0.00013 0.00058 0.00088 0.00145 1.93334 A26 1.94955 -0.00005 -0.00127 -0.00107 -0.00235 1.94719 A27 1.93334 0.00006 -0.00398 0.00078 -0.00321 1.93013 A28 1.88656 -0.00010 0.00452 -0.00081 0.00371 1.89027 A29 1.88833 -0.00004 0.00080 0.00010 0.00090 1.88923 A30 1.87177 0.00000 -0.00040 0.00009 -0.00032 1.87145 A31 1.89459 -0.00004 0.00054 -0.00028 0.00027 1.89486 A32 1.89659 -0.00004 0.00001 -0.00066 -0.00065 1.89594 A33 1.98834 -0.00018 0.00005 -0.00129 -0.00124 1.98710 A34 1.87598 0.00001 0.00039 0.00011 0.00049 1.87647 A35 1.90214 0.00009 0.00124 0.00013 0.00136 1.90350 A36 1.90304 0.00018 -0.00220 0.00206 -0.00014 1.90290 D1 0.08867 -0.00029 0.11731 -0.00251 0.11396 0.20263 D2 3.09571 0.00023 -0.13798 -0.00425 -0.14142 2.95428 D3 -3.06007 -0.00034 0.09866 -0.00323 0.09463 -2.96545 D4 -0.05304 0.00018 -0.15663 -0.00497 -0.16076 -0.21380 D5 2.07585 0.00002 0.00327 -0.00156 0.00172 2.07757 D6 -2.17211 -0.00001 0.00403 -0.00195 0.00210 -2.17001 D7 -0.04683 0.00006 0.00126 -0.00066 0.00061 -0.04622 D8 -1.07283 -0.00003 -0.01520 -0.00228 -0.01749 -1.09032 D9 0.96240 -0.00006 -0.01444 -0.00267 -0.01711 0.94529 D10 3.08768 0.00001 -0.01721 -0.00138 -0.01860 3.06908 D11 -1.57079 0.00125 0.00000 0.00000 0.00000 -1.57079 D12 1.60274 0.00077 0.02443 -0.00678 0.01821 1.62095 D13 1.70500 0.00072 0.25485 0.00182 0.25421 1.95921 D14 -1.40465 0.00024 0.27928 -0.00497 0.27242 -1.13223 D15 -3.10838 -0.00027 0.01404 -0.00430 0.00999 -3.09838 D16 0.05186 -0.00030 0.02184 -0.00656 0.01555 0.06741 D17 0.00065 0.00022 -0.01085 0.00262 -0.00848 -0.00783 D18 -3.12230 0.00020 -0.00305 0.00036 -0.00293 -3.12523 D19 3.10766 0.00025 -0.01890 0.00447 -0.01480 3.09286 D20 -0.04304 0.00028 -0.02122 0.00519 -0.01644 -0.05948 D21 -0.00168 -0.00024 0.00579 -0.00240 0.00367 0.00199 D22 3.13080 -0.00020 0.00347 -0.00169 0.00203 3.13284 D23 0.00203 -0.00009 0.00934 -0.00190 0.00752 0.00955 D24 -3.13766 -0.00006 0.00402 -0.00167 0.00242 -3.13524 D25 3.12504 -0.00006 0.00155 0.00035 0.00194 3.12698 D26 -0.01464 -0.00003 -0.00377 0.00058 -0.00316 -0.01780 D27 -3.12959 0.00008 0.05808 0.00440 0.06246 -3.06712 D28 -1.02644 0.00000 0.06335 0.00326 0.06658 -0.95986 D29 1.05898 0.00001 0.05931 0.00318 0.06249 1.12146 D30 0.03124 0.00005 0.06614 0.00208 0.06823 0.09947 D31 2.13439 -0.00002 0.07141 0.00093 0.07235 2.20673 D32 -2.06338 -0.00002 0.06737 0.00086 0.06825 -1.99513 D33 -0.00368 -0.00003 -0.00270 0.00095 -0.00169 -0.00537 D34 -3.14134 0.00001 -0.00410 0.00048 -0.00363 3.13821 D35 3.13599 -0.00006 0.00265 0.00072 0.00345 3.13944 D36 -0.00167 -0.00002 0.00125 0.00025 0.00151 -0.00017 D37 0.00258 0.00002 -0.00269 -0.00064 -0.00338 -0.00080 D38 -3.13341 0.00004 -0.00161 -0.00128 -0.00299 -3.13640 D39 3.14024 -0.00002 -0.00129 -0.00018 -0.00144 3.13881 D40 0.00425 -0.00000 -0.00020 -0.00082 -0.00104 0.00321 D41 0.00005 0.00011 0.00115 0.00136 0.00239 0.00244 D42 -3.13229 0.00008 0.00350 0.00063 0.00403 -3.12826 D43 3.13606 0.00009 0.00007 0.00201 0.00201 3.13807 D44 0.00372 0.00006 0.00242 0.00127 0.00364 0.00737 Item Value Threshold Converged? Maximum Force 0.002739 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.210944 0.001800 NO RMS Displacement 0.065155 0.001200 NO Predicted change in Energy=-5.902641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600317 0.260485 0.602029 2 7 0 0.507656 -0.534127 0.743750 3 6 0 1.410222 -0.406868 1.851898 4 6 0 2.506071 0.460147 1.761320 5 6 0 3.385473 0.510883 2.844023 6 6 0 3.195013 -0.277103 3.973611 7 6 0 2.105302 -1.136102 4.045277 8 6 0 1.213999 -1.196050 2.980750 9 1 0 0.351274 -1.850679 3.022959 10 1 0 1.945564 -1.750486 4.922900 11 1 0 3.896637 -0.218126 4.797271 12 1 0 4.237092 1.180269 2.796275 13 6 0 2.712894 1.332104 0.551722 14 1 0 3.652608 1.880462 0.626338 15 1 0 2.730925 0.744218 -0.368636 16 1 0 1.900484 2.056795 0.456963 17 8 0 -0.786072 1.253352 1.280974 18 6 0 -1.569923 -0.159820 -0.487552 19 1 0 -2.534173 -0.382532 -0.027647 20 1 0 -1.716534 0.680704 -1.166569 21 1 0 -1.239840 -1.027443 -1.061410 22 1 0 0.502734 -1.420084 0.262607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370801 0.000000 3 C 2.459634 1.434857 0.000000 4 C 3.321666 2.453098 1.400287 0.000000 5 C 4.579930 3.712818 2.393364 1.395767 0.000000 6 C 5.105007 4.209507 2.775604 2.431544 1.390383 7 C 4.596388 3.716843 2.413675 2.815153 2.407158 8 C 3.327393 2.437464 1.391265 2.428878 2.765432 9 H 3.350140 2.636771 2.139473 3.402176 3.849072 10 H 5.403280 4.583929 3.394547 3.898289 3.392471 11 H 6.168607 5.293022 3.859158 3.407451 2.146607 12 H 5.390848 4.589194 3.376691 2.141528 1.084257 13 C 3.482565 2.895300 2.532081 1.505394 2.526145 14 H 4.551075 3.966705 3.429602 2.149424 2.620159 15 H 3.503336 2.795442 2.828432 2.160549 3.286952 16 H 3.082496 2.955519 2.873297 2.148806 3.208285 17 O 1.217068 2.270996 2.811760 3.420251 4.516212 18 C 1.517887 2.443879 3.796752 4.696330 6.008759 19 H 2.133017 3.141776 4.369387 5.414293 6.639796 20 H 2.133182 3.173666 4.480018 5.143109 6.491854 21 H 2.198812 2.560411 3.986892 4.920627 6.245988 22 H 2.038686 1.008188 2.091886 3.129659 4.324641 6 7 8 9 10 6 C 0.000000 7 C 1.389419 0.000000 8 C 2.398886 1.389688 0.000000 9 H 3.386257 2.152294 1.083797 0.000000 10 H 2.152472 1.083147 2.148147 2.482252 0.000000 11 H 1.083591 2.148733 3.384174 4.287541 2.484069 12 H 2.143823 3.386755 3.849677 4.933317 4.285203 13 C 3.811995 4.320432 3.812928 4.670585 5.403550 14 H 4.008579 4.814868 4.577662 5.528473 5.878625 15 H 4.484817 4.838351 4.157414 4.888676 5.902601 16 H 4.414713 4.807550 4.173939 4.924707 5.868732 17 O 5.043970 4.659496 3.590138 3.736720 5.454219 18 C 6.528426 5.916666 4.566520 4.344386 6.645439 19 H 6.988902 6.219430 4.874531 4.448310 6.815223 20 H 7.173712 6.713461 5.413916 5.313744 7.510212 21 H 6.751471 6.105737 4.731681 4.459981 6.817738 22 H 4.725073 4.117943 2.818579 2.797838 4.889709 11 12 13 14 15 11 H 0.000000 12 H 2.464833 0.000000 13 C 4.672167 2.717398 0.000000 14 H 4.675500 2.353831 1.090563 0.000000 15 H 5.382526 3.532045 1.092243 1.769328 0.000000 16 H 5.291329 3.420587 1.092779 1.769101 1.759007 17 O 6.037993 5.247253 3.575021 4.530309 3.917870 18 C 7.603685 6.804468 4.652789 5.716496 4.396444 19 H 8.041280 7.501127 5.550437 6.620052 5.395100 20 H 8.239112 7.169335 4.795485 5.786330 4.518919 21 H 7.833424 7.053546 4.877884 5.936366 4.402919 22 H 5.790203 5.208333 3.541600 4.576856 3.169781 16 17 18 19 20 16 H 0.000000 17 O 2.922688 0.000000 18 C 4.224834 2.395654 0.000000 19 H 5.084422 2.728453 1.091280 0.000000 20 H 4.196702 2.680327 1.090431 1.759587 0.000000 21 H 4.656137 3.300710 1.091346 1.777604 1.776530 22 H 3.752355 3.137730 2.539077 3.222354 3.373575 21 22 21 H 0.000000 22 H 2.223455 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1703617 0.7551949 0.6326419 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.7591154652 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.07D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.044494 0.028883 -0.047347 Rot= 0.999992 0.000661 0.003157 0.002436 Ang= 0.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724993940 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001039747 0.003878211 -0.001610940 2 7 -0.001204809 -0.002717349 0.003456205 3 6 0.003388938 -0.002003554 -0.001788262 4 6 -0.001192381 0.001773637 0.000840134 5 6 -0.000063318 -0.000114260 0.000028307 6 6 0.000048648 0.000027664 0.000063708 7 6 -0.000072448 0.000041255 -0.000190725 8 6 0.000205589 0.000126204 0.000298796 9 1 0.000004565 -0.000071102 -0.000022710 10 1 -0.000043053 -0.000011508 -0.000016025 11 1 0.000032928 0.000038643 -0.000044289 12 1 0.000029760 0.000007991 0.000007374 13 6 0.000101929 0.000099958 0.000460681 14 1 -0.000037099 -0.000057375 -0.000060039 15 1 0.000028779 -0.000108497 -0.000154396 16 1 -0.000028121 0.000017909 -0.000094057 17 8 -0.000175269 -0.000498945 -0.000486507 18 6 -0.000085695 -0.000124762 -0.000227426 19 1 -0.000046432 0.000064051 0.000011083 20 1 -0.000067209 0.000054585 0.000063229 21 1 0.000072811 0.000043754 0.000131024 22 1 0.000141631 -0.000466511 -0.000665166 ------------------------------------------------------------------- Cartesian Forces: Max 0.003878211 RMS 0.000994667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003283715 RMS 0.000532765 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 31 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.33D-05 DEPred=-5.90D-05 R= 2.25D-01 Trust test= 2.25D-01 RLast= 4.87D-01 DXMaxT set to 1.39D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00015 0.00130 0.00248 0.01474 0.01660 Eigenvalues --- 0.01868 0.01937 0.02105 0.02208 0.02268 Eigenvalues --- 0.02339 0.02428 0.02573 0.04295 0.05948 Eigenvalues --- 0.06082 0.06407 0.06797 0.12091 0.12211 Eigenvalues --- 0.14324 0.14615 0.15063 0.15254 0.15658 Eigenvalues --- 0.15745 0.15783 0.16056 0.16454 0.18865 Eigenvalues --- 0.20807 0.21282 0.22454 0.22997 0.23084 Eigenvalues --- 0.24313 0.25762 0.30797 0.32673 0.33033 Eigenvalues --- 0.33537 0.34221 0.34328 0.34637 0.34694 Eigenvalues --- 0.35382 0.35472 0.35614 0.35683 0.36211 Eigenvalues --- 0.36742 0.41847 0.42760 0.46574 0.46998 Eigenvalues --- 0.47589 0.47694 0.49024 0.891191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.33084755D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42880 0.71566 -0.14446 Iteration 1 RMS(Cart)= 0.02971328 RMS(Int)= 0.00096651 Iteration 2 RMS(Cart)= 0.00147079 RMS(Int)= 0.00004853 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00004852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004852 Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000729 Iteration 4 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000785 Iteration 5 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000818 Iteration 6 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59044 0.00328 -0.00414 0.00913 0.00499 2.59543 R2 2.29993 -0.00065 0.00068 -0.00187 -0.00119 2.29873 R3 2.86839 0.00009 -0.00000 0.00044 0.00044 2.86883 R4 2.71149 0.00097 0.00046 -0.00039 0.00007 2.71155 R5 1.90520 0.00073 -0.00067 0.00158 0.00091 1.90611 R6 2.64616 0.00015 0.00022 0.00018 0.00040 2.64656 R7 2.62911 0.00008 -0.00087 0.00087 0.00001 2.62912 R8 2.63762 -0.00001 -0.00007 0.00009 0.00002 2.63764 R9 2.84478 -0.00014 0.00051 -0.00031 0.00019 2.84497 R10 2.62744 -0.00012 0.00004 -0.00019 -0.00015 2.62729 R11 2.04895 0.00003 0.00001 0.00005 0.00006 2.04901 R12 2.62562 -0.00001 0.00001 -0.00000 0.00000 2.62562 R13 2.04769 -0.00001 0.00005 -0.00008 -0.00003 2.04766 R14 2.62613 -0.00015 0.00018 -0.00053 -0.00035 2.62578 R15 2.04685 -0.00000 -0.00007 0.00011 0.00003 2.04688 R16 2.04808 0.00004 -0.00038 0.00020 -0.00017 2.04790 R17 2.06086 -0.00007 -0.00011 -0.00001 -0.00012 2.06075 R18 2.06404 0.00019 0.00039 0.00049 0.00088 2.06492 R19 2.06505 0.00004 -0.00044 0.00039 -0.00005 2.06501 R20 2.06222 0.00003 -0.00019 0.00020 0.00001 2.06223 R21 2.06062 0.00001 0.00015 -0.00011 0.00004 2.06065 R22 2.06234 -0.00008 0.00008 -0.00025 -0.00017 2.06217 A1 2.13954 0.00041 0.00092 -0.00002 0.00090 2.14044 A2 2.01530 -0.00014 -0.00016 -0.00081 -0.00096 2.01434 A3 2.12803 -0.00028 -0.00059 0.00081 0.00022 2.12825 A4 2.13750 0.00131 0.00706 0.00632 0.01312 2.15062 A5 2.04441 -0.00019 0.01202 -0.00404 0.00769 2.05210 A6 2.03709 -0.00052 0.01286 -0.00115 0.01146 2.04855 A7 2.09120 0.00017 0.00133 0.00088 0.00219 2.09339 A8 2.08015 0.00006 -0.00116 -0.00017 -0.00136 2.07879 A9 2.11073 -0.00020 0.00015 -0.00057 -0.00044 2.11029 A10 2.05488 0.00004 0.00027 -0.00004 0.00023 2.05511 A11 2.11546 0.00010 0.00059 0.00010 0.00068 2.11614 A12 2.11259 -0.00014 -0.00081 -0.00003 -0.00084 2.11174 A13 2.12151 0.00007 -0.00066 0.00074 0.00008 2.12160 A14 2.07504 -0.00002 0.00042 -0.00036 0.00006 2.07510 A15 2.08663 -0.00005 0.00024 -0.00038 -0.00014 2.08649 A16 2.09408 -0.00008 0.00052 -0.00088 -0.00037 2.09371 A17 2.09209 -0.00003 -0.00011 -0.00012 -0.00024 2.09185 A18 2.09702 0.00011 -0.00040 0.00101 0.00061 2.09762 A19 2.08309 0.00007 -0.00027 0.00071 0.00045 2.08354 A20 2.10382 0.00001 -0.00025 0.00030 0.00004 2.10386 A21 2.09626 -0.00008 0.00052 -0.00101 -0.00048 2.09578 A22 2.10204 0.00010 0.00001 0.00005 0.00007 2.10211 A23 2.07887 -0.00004 -0.00124 0.00043 -0.00081 2.07806 A24 2.10223 -0.00005 0.00123 -0.00049 0.00074 2.10297 A25 1.93334 0.00004 -0.00075 0.00071 -0.00004 1.93330 A26 1.94719 -0.00006 0.00117 -0.00050 0.00067 1.94786 A27 1.93013 0.00012 0.00129 0.00072 0.00201 1.93214 A28 1.89027 -0.00004 -0.00150 -0.00108 -0.00258 1.88769 A29 1.88923 -0.00002 -0.00041 0.00004 -0.00036 1.88887 A30 1.87145 -0.00005 0.00013 0.00006 0.00019 1.87164 A31 1.89486 0.00001 -0.00008 -0.00032 -0.00040 1.89446 A32 1.89594 0.00000 0.00037 -0.00054 -0.00016 1.89577 A33 1.98710 -0.00016 0.00072 -0.00111 -0.00039 1.98671 A34 1.87647 -0.00005 -0.00023 0.00008 -0.00015 1.87632 A35 1.90350 0.00008 -0.00061 0.00027 -0.00034 1.90317 A36 1.90290 0.00012 -0.00022 0.00166 0.00144 1.90434 D1 0.20263 -0.00081 -0.04906 -0.00419 -0.05318 0.14945 D2 2.95428 0.00079 0.06192 -0.00128 0.06058 3.01487 D3 -2.96545 -0.00078 -0.04057 -0.00448 -0.04499 -3.01044 D4 -0.21380 0.00081 0.07042 -0.00158 0.06878 -0.14502 D5 2.07757 -0.00000 -0.00054 -0.00180 -0.00234 2.07523 D6 -2.17001 -0.00005 -0.00065 -0.00218 -0.00283 -2.17284 D7 -0.04622 -0.00001 -0.00018 -0.00118 -0.00136 -0.04758 D8 -1.09032 0.00004 0.00791 -0.00211 0.00580 -1.08451 D9 0.94529 -0.00002 0.00780 -0.00249 0.00532 0.95061 D10 3.06908 0.00003 0.00827 -0.00149 0.00678 3.07587 D11 -1.57079 0.00247 -0.00000 0.00000 -0.00000 -1.57079 D12 1.62095 0.00168 -0.00706 -0.00306 -0.01011 1.61084 D13 1.95921 0.00081 -0.11038 -0.00228 -0.11276 1.84645 D14 -1.13223 0.00002 -0.11744 -0.00535 -0.12287 -1.25510 D15 -3.09838 -0.00045 -0.00379 -0.00203 -0.00582 -3.10420 D16 0.06741 -0.00051 -0.00590 -0.00326 -0.00915 0.05826 D17 -0.00783 0.00036 0.00336 0.00110 0.00445 -0.00339 D18 -3.12523 0.00030 0.00126 -0.00012 0.00112 -3.12411 D19 3.09286 0.00044 0.00587 0.00229 0.00814 3.10099 D20 -0.05948 0.00051 0.00649 0.00213 0.00860 -0.05088 D21 0.00199 -0.00037 -0.00131 -0.00085 -0.00215 -0.00016 D22 3.13284 -0.00030 -0.00069 -0.00101 -0.00169 3.13115 D23 0.00955 -0.00015 -0.00302 -0.00093 -0.00395 0.00560 D24 -3.13524 -0.00010 -0.00083 -0.00071 -0.00154 -3.13677 D25 3.12698 -0.00008 -0.00090 0.00029 -0.00061 3.12638 D26 -0.01780 -0.00004 0.00129 0.00052 0.00181 -0.01600 D27 -3.06712 0.00007 -0.02774 0.00783 -0.01991 -3.08704 D28 -0.95986 0.00001 -0.02937 0.00661 -0.02276 -0.98262 D29 1.12146 -0.00001 -0.02759 0.00684 -0.02075 1.10071 D30 0.09947 0.00001 -0.02993 0.00657 -0.02337 0.07611 D31 2.20673 -0.00006 -0.03157 0.00535 -0.02622 2.18052 D32 -1.99513 -0.00007 -0.02978 0.00558 -0.02420 -2.01933 D33 -0.00537 -0.00006 0.00060 0.00052 0.00112 -0.00425 D34 3.13821 0.00002 0.00151 0.00015 0.00166 3.13987 D35 3.13944 -0.00011 -0.00161 0.00029 -0.00131 3.13813 D36 -0.00017 -0.00002 -0.00069 -0.00008 -0.00077 -0.00094 D37 -0.00080 0.00007 0.00156 -0.00024 0.00132 0.00053 D38 -3.13640 0.00011 0.00149 -0.00130 0.00018 -3.13622 D39 3.13881 -0.00002 0.00064 0.00013 0.00078 3.13959 D40 0.00321 0.00003 0.00057 -0.00093 -0.00036 0.00284 D41 0.00244 0.00015 -0.00121 0.00041 -0.00081 0.00163 D42 -3.12826 0.00007 -0.00182 0.00056 -0.00127 -3.12953 D43 3.13807 0.00010 -0.00114 0.00147 0.00033 3.13840 D44 0.00737 0.00003 -0.00175 0.00163 -0.00013 0.00724 Item Value Threshold Converged? Maximum Force 0.003284 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.102338 0.001800 NO RMS Displacement 0.029785 0.001200 NO Predicted change in Energy=-6.983195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624560 0.251558 0.622228 2 7 0 0.489907 -0.538076 0.766384 3 6 0 1.406156 -0.412004 1.863429 4 6 0 2.503561 0.452166 1.761878 5 6 0 3.390756 0.505201 2.838107 6 6 0 3.204101 -0.274328 3.974081 7 6 0 2.110974 -1.127862 4.057986 8 6 0 1.213550 -1.192224 2.999116 9 1 0 0.348774 -1.843365 3.050042 10 1 0 1.953709 -1.735716 4.940610 11 1 0 3.911084 -0.212402 4.792907 12 1 0 4.244366 1.171370 2.781090 13 6 0 2.707199 1.316264 0.545991 14 1 0 3.638781 1.877968 0.622381 15 1 0 2.742774 0.720701 -0.369458 16 1 0 1.886257 2.029176 0.436803 17 8 0 -0.840228 1.217427 1.329550 18 6 0 -1.564628 -0.147160 -0.501149 19 1 0 -2.535927 -0.394580 -0.069563 20 1 0 -1.706646 0.711831 -1.157692 21 1 0 -1.211429 -0.993906 -1.092005 22 1 0 0.538560 -1.382038 0.216138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373441 0.000000 3 C 2.470770 1.434891 0.000000 4 C 3.335295 2.454870 1.400500 0.000000 5 C 4.593171 3.714214 2.393721 1.395778 0.000000 6 C 5.115675 4.210194 2.776043 2.431541 1.390304 7 C 4.603301 3.716227 2.413566 2.814733 2.406832 8 C 3.333580 2.436526 1.391268 2.428766 2.765394 9 H 3.351173 2.634158 2.138902 3.401755 3.848940 10 H 5.407879 4.582708 3.394270 3.897883 3.392245 11 H 6.179150 5.293713 3.859578 3.407331 2.146378 12 H 5.404922 4.590992 3.377071 2.141600 1.084289 13 C 3.498575 2.898885 2.532838 1.505496 2.525643 14 H 4.563035 3.971576 3.430567 2.149440 2.618291 15 H 3.541536 2.819586 2.838195 2.161464 3.279450 16 H 3.081966 2.940952 2.867947 2.150314 3.217496 17 O 1.216438 2.273369 2.826006 3.457377 4.547992 18 C 1.518117 2.445521 3.806170 4.693682 6.010993 19 H 2.132930 3.142462 4.390533 5.428406 6.662561 20 H 2.133278 3.176348 4.481040 5.130026 6.480171 21 H 2.198679 2.560457 3.990608 4.902747 6.234838 22 H 2.046068 1.008668 2.099347 3.100782 4.309457 6 7 8 9 10 6 C 0.000000 7 C 1.389420 0.000000 8 C 2.399038 1.389502 0.000000 9 H 3.386535 2.152497 1.083704 0.000000 10 H 2.152512 1.083164 2.147700 2.482268 0.000000 11 H 1.083575 2.149086 3.384439 4.288085 2.484676 12 H 2.143694 3.386487 3.849670 4.933214 4.285065 13 C 3.811654 4.320110 3.813309 4.670728 5.403240 14 H 4.006897 4.813792 4.577849 5.528653 5.877523 15 H 4.479870 4.839278 4.164745 4.898842 5.903679 16 H 4.422124 4.809402 4.170780 4.918277 5.870540 17 O 5.057220 4.653421 3.579367 3.707056 5.437544 18 C 6.540997 5.937806 4.589367 4.375977 6.671952 19 H 7.022353 6.258438 4.910357 4.489144 6.859833 20 H 7.170987 6.720267 5.425129 5.334680 7.521833 21 H 6.758693 6.130147 4.759950 4.506924 6.852797 22 H 4.738594 4.158953 2.869949 2.877474 4.944529 11 12 13 14 15 11 H 0.000000 12 H 2.464409 0.000000 13 C 4.671451 2.716532 0.000000 14 H 4.673016 2.350753 1.090501 0.000000 15 H 5.374536 3.519067 1.092706 1.768005 0.000000 16 H 5.300966 3.433976 1.092754 1.768797 1.759485 17 O 6.050968 5.287928 3.634277 4.582349 3.996407 18 C 7.616739 6.801178 4.635366 5.695519 4.395934 19 H 8.077174 7.520026 5.549438 6.615911 5.403560 20 H 8.235456 7.151205 4.769686 5.753445 4.518709 21 H 7.841114 7.032424 4.834828 5.891631 4.370088 22 H 5.804204 5.179949 3.477446 4.517084 3.102095 16 17 18 19 20 16 H 0.000000 17 O 2.981552 0.000000 18 C 4.186264 2.395478 0.000000 19 H 5.068206 2.726074 1.091285 0.000000 20 H 4.145693 2.681918 1.090451 1.759510 0.000000 21 H 4.590418 3.300259 1.091256 1.777321 1.777384 22 H 3.674420 3.146103 2.542209 3.241784 3.363428 21 22 21 H 0.000000 22 H 2.219087 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1695803 0.7514095 0.6307643 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.1777783266 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.08D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.022570 -0.011274 0.022698 Rot= 0.999998 -0.000395 -0.001511 -0.001187 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725044215 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001313558 0.001148701 -0.000830214 2 7 -0.002360012 -0.001084366 0.001415199 3 6 0.001860806 -0.001571105 -0.001454717 4 6 -0.001000378 0.001380002 0.000642831 5 6 0.000030529 0.000012988 0.000011876 6 6 -0.000049703 0.000007499 -0.000046960 7 6 0.000025536 -0.000113881 -0.000010149 8 6 0.000117901 0.000120871 0.000200814 9 1 0.000029740 0.000024968 -0.000079592 10 1 -0.000017909 0.000017918 0.000009455 11 1 0.000013741 0.000019105 -0.000015086 12 1 0.000016928 0.000004659 0.000002557 13 6 0.000060955 0.000013582 0.000159391 14 1 -0.000032270 -0.000010006 0.000011150 15 1 -0.000043631 -0.000011732 -0.000025369 16 1 0.000003711 -0.000019973 -0.000068048 17 8 -0.000060253 0.000079636 -0.000030088 18 6 0.000062542 -0.000149952 -0.000014740 19 1 -0.000000099 0.000040532 0.000001206 20 1 -0.000016239 0.000015802 0.000017663 21 1 0.000007219 0.000034814 0.000022087 22 1 0.000037328 0.000039939 0.000080735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002360012 RMS 0.000603472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873962 RMS 0.000281870 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 31 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -5.03D-05 DEPred=-6.98D-05 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 2.3300D+00 6.3775D-01 Trust test= 7.20D-01 RLast= 2.13D-01 DXMaxT set to 1.39D+00 ITU= 1 0 1 1 0 Eigenvalues --- 0.00015 0.00147 0.00262 0.01493 0.01656 Eigenvalues --- 0.01862 0.01937 0.02106 0.02209 0.02268 Eigenvalues --- 0.02339 0.02430 0.02573 0.04296 0.05948 Eigenvalues --- 0.06088 0.06407 0.06775 0.12221 0.12403 Eigenvalues --- 0.14296 0.14548 0.15059 0.15275 0.15647 Eigenvalues --- 0.15768 0.15785 0.16060 0.16417 0.18977 Eigenvalues --- 0.20660 0.21382 0.22258 0.23087 0.23255 Eigenvalues --- 0.24319 0.25855 0.30801 0.32625 0.32950 Eigenvalues --- 0.33126 0.34232 0.34345 0.34637 0.34692 Eigenvalues --- 0.35366 0.35474 0.35615 0.35699 0.36308 Eigenvalues --- 0.38072 0.42124 0.43143 0.46430 0.47013 Eigenvalues --- 0.47377 0.47694 0.48852 0.891111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.43734800D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83456 0.36357 -1.07149 0.87336 Iteration 1 RMS(Cart)= 0.03698631 RMS(Int)= 0.00266742 Iteration 2 RMS(Cart)= 0.00217753 RMS(Int)= 0.00218178 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00218178 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218178 Iteration 1 RMS(Cart)= 0.00009241 RMS(Int)= 0.00003538 Iteration 2 RMS(Cart)= 0.00005076 RMS(Int)= 0.00003951 Iteration 3 RMS(Cart)= 0.00002788 RMS(Int)= 0.00004467 Iteration 4 RMS(Cart)= 0.00001531 RMS(Int)= 0.00004809 Iteration 5 RMS(Cart)= 0.00000841 RMS(Int)= 0.00005012 Iteration 6 RMS(Cart)= 0.00000462 RMS(Int)= 0.00005126 Iteration 7 RMS(Cart)= 0.00000254 RMS(Int)= 0.00005190 Iteration 8 RMS(Cart)= 0.00000139 RMS(Int)= 0.00005226 Iteration 9 RMS(Cart)= 0.00000077 RMS(Int)= 0.00005245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59543 -0.00030 0.00490 -0.00316 0.00174 2.59717 R2 2.29873 0.00006 -0.00124 0.00066 -0.00058 2.29815 R3 2.86883 -0.00004 0.00033 -0.00020 0.00013 2.86896 R4 2.71155 0.00013 0.00045 0.00001 0.00046 2.71201 R5 1.90611 -0.00008 0.00097 -0.00067 0.00030 1.90640 R6 2.64656 0.00002 0.00007 0.00032 0.00037 2.64693 R7 2.62912 0.00001 -0.00016 -0.00023 -0.00041 2.62871 R8 2.63764 -0.00000 0.00007 -0.00007 0.00000 2.63764 R9 2.84497 -0.00008 0.00075 -0.00049 0.00026 2.84523 R10 2.62729 -0.00003 -0.00011 -0.00001 -0.00011 2.62718 R11 2.04901 0.00002 0.00001 0.00007 0.00007 2.04908 R12 2.62562 0.00001 0.00006 -0.00002 0.00006 2.62568 R13 2.04766 -0.00000 -0.00003 0.00002 -0.00001 2.04765 R14 2.62578 -0.00002 -0.00043 0.00018 -0.00025 2.62552 R15 2.04688 0.00000 0.00002 -0.00003 -0.00002 2.04687 R16 2.04790 -0.00004 -0.00013 -0.00023 -0.00036 2.04755 R17 2.06075 -0.00003 -0.00020 0.00000 -0.00020 2.06055 R18 2.06492 0.00003 0.00089 0.00005 0.00095 2.06586 R19 2.06501 -0.00001 -0.00020 -0.00008 -0.00028 2.06472 R20 2.06223 -0.00001 -0.00008 0.00004 -0.00003 2.06220 R21 2.06065 0.00000 0.00003 0.00002 0.00005 2.06070 R22 2.06217 -0.00004 -0.00017 -0.00002 -0.00018 2.06199 A1 2.14044 0.00018 0.00080 0.00054 0.00141 2.14185 A2 2.01434 -0.00018 -0.00113 -0.00026 -0.00131 2.01302 A3 2.12825 -0.00000 0.00022 -0.00027 0.00003 2.12828 A4 2.15062 0.00008 -0.00378 -0.00010 0.00879 2.15941 A5 2.05210 0.00029 -0.00628 0.00092 0.00742 2.05951 A6 2.04855 -0.00014 -0.00407 -0.00017 0.00846 2.05701 A7 2.09339 -0.00013 0.00224 -0.00030 0.00206 2.09545 A8 2.07879 0.00021 -0.00190 0.00047 -0.00131 2.07748 A9 2.11029 -0.00007 -0.00018 -0.00030 -0.00041 2.10988 A10 2.05511 0.00003 0.00011 0.00029 0.00038 2.05550 A11 2.11614 -0.00000 0.00074 -0.00001 0.00076 2.11689 A12 2.11174 -0.00003 -0.00080 -0.00029 -0.00107 2.11067 A13 2.12160 -0.00002 -0.00014 -0.00019 -0.00031 2.12128 A14 2.07510 0.00001 0.00035 -0.00002 0.00033 2.07543 A15 2.08649 0.00000 -0.00023 0.00021 -0.00002 2.08647 A16 2.09371 0.00003 -0.00007 0.00008 0.00003 2.09373 A17 2.09185 -0.00004 -0.00034 -0.00005 -0.00039 2.09146 A18 2.09762 0.00001 0.00040 -0.00004 0.00036 2.09798 A19 2.08354 -0.00005 0.00013 -0.00005 0.00008 2.08362 A20 2.10386 0.00003 -0.00006 0.00006 -0.00000 2.10386 A21 2.09578 0.00002 -0.00007 -0.00001 -0.00008 2.09570 A22 2.10211 0.00006 0.00010 0.00017 0.00024 2.10235 A23 2.07806 -0.00010 -0.00104 -0.00062 -0.00165 2.07641 A24 2.10297 0.00004 0.00095 0.00046 0.00142 2.10439 A25 1.93330 -0.00001 -0.00018 -0.00015 -0.00033 1.93297 A26 1.94786 -0.00002 0.00047 0.00037 0.00085 1.94871 A27 1.93214 0.00007 0.00232 0.00008 0.00241 1.93455 A28 1.88769 0.00002 -0.00257 -0.00003 -0.00260 1.88509 A29 1.88887 -0.00001 -0.00042 0.00006 -0.00037 1.88850 A30 1.87164 -0.00006 0.00023 -0.00034 -0.00010 1.87154 A31 1.89446 -0.00001 -0.00033 -0.00003 -0.00037 1.89410 A32 1.89577 -0.00001 -0.00011 0.00024 0.00013 1.89590 A33 1.98671 -0.00001 -0.00023 0.00017 -0.00005 1.98666 A34 1.87632 -0.00002 -0.00020 -0.00021 -0.00041 1.87591 A35 1.90317 0.00003 -0.00070 0.00003 -0.00067 1.90250 A36 1.90434 0.00002 0.00155 -0.00022 0.00133 1.90567 D1 0.14945 -0.00045 -0.06555 0.00090 -0.06456 0.08489 D2 3.01487 0.00052 0.07596 0.00360 0.07949 3.09435 D3 -3.01044 -0.00045 -0.05533 0.00178 -0.05347 -3.06391 D4 -0.14502 0.00051 0.08619 0.00447 0.09057 -0.05445 D5 2.07523 0.00002 -0.00198 -0.00614 -0.00813 2.06710 D6 -2.17284 -0.00001 -0.00245 -0.00629 -0.00874 -2.18158 D7 -0.04758 -0.00001 -0.00069 -0.00627 -0.00697 -0.05455 D8 -1.08451 0.00002 0.00813 -0.00526 0.00287 -1.08164 D9 0.95061 -0.00001 0.00766 -0.00540 0.00226 0.95287 D10 3.07587 -0.00001 0.00941 -0.00539 0.00403 3.07989 D11 -1.57079 0.00187 -0.00000 0.00000 -0.00000 -1.57080 D12 1.61084 0.00125 -0.01491 0.00399 -0.01108 1.59976 D13 1.84645 0.00085 -0.14155 -0.00285 -0.14370 1.70275 D14 -1.25510 0.00022 -0.15646 0.00115 -0.15477 -1.40987 D15 -3.10420 -0.00035 -0.00866 0.00270 -0.00600 -3.11020 D16 0.05826 -0.00037 -0.01346 0.00325 -0.01024 0.04802 D17 -0.00339 0.00030 0.00655 -0.00135 0.00526 0.00188 D18 -3.12411 0.00027 0.00175 -0.00079 0.00102 -3.12309 D19 3.10099 0.00031 0.01134 -0.00299 0.00848 3.10948 D20 -0.05088 0.00038 0.01286 -0.00308 0.00992 -0.04096 D21 -0.00016 -0.00032 -0.00370 0.00104 -0.00274 -0.00290 D22 3.13115 -0.00025 -0.00218 0.00095 -0.00130 3.12984 D23 0.00560 -0.00011 -0.00557 0.00105 -0.00454 0.00106 D24 -3.13677 -0.00007 -0.00259 0.00082 -0.00179 -3.13856 D25 3.12638 -0.00008 -0.00079 0.00050 -0.00029 3.12608 D26 -0.01600 -0.00005 0.00219 0.00028 0.00246 -0.01353 D27 -3.08704 0.00001 -0.03232 0.00214 -0.03017 -3.11720 D28 -0.98262 0.00003 -0.03538 0.00225 -0.03312 -1.01575 D29 1.10071 -0.00001 -0.03319 0.00212 -0.03107 1.06964 D30 0.07611 -0.00001 -0.03726 0.00271 -0.03456 0.04154 D31 2.18052 -0.00000 -0.04033 0.00281 -0.03752 2.14300 D32 -2.01933 -0.00004 -0.03814 0.00268 -0.03547 -2.05480 D33 -0.00425 -0.00006 0.00171 -0.00043 0.00126 -0.00299 D34 3.13987 0.00002 0.00239 -0.00028 0.00211 -3.14120 D35 3.13813 -0.00010 -0.00129 -0.00021 -0.00152 3.13661 D36 -0.00094 -0.00002 -0.00060 -0.00005 -0.00066 -0.00160 D37 0.00053 0.00005 0.00134 0.00008 0.00143 0.00196 D38 -3.13622 0.00011 0.00071 0.00025 0.00099 -3.13523 D39 3.13959 -0.00003 0.00065 -0.00007 0.00057 3.14015 D40 0.00284 0.00003 0.00002 0.00009 0.00012 0.00297 D41 0.00163 0.00014 -0.00034 -0.00038 -0.00069 0.00094 D42 -3.12953 0.00007 -0.00188 -0.00029 -0.00213 -3.13166 D43 3.13840 0.00008 0.00028 -0.00055 -0.00025 3.13815 D44 0.00724 0.00001 -0.00126 -0.00046 -0.00169 0.00555 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.113531 0.001800 NO RMS Displacement 0.037282 0.001200 NO Predicted change in Energy=-9.293992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647958 0.237574 0.647313 2 7 0 0.470751 -0.547953 0.789818 3 6 0 1.400758 -0.420624 1.875399 4 6 0 2.499027 0.441159 1.760995 5 6 0 3.394199 0.499345 2.830332 6 6 0 3.211466 -0.269144 3.974367 7 6 0 2.115374 -1.117357 4.072787 8 6 0 1.212013 -1.188848 3.019615 9 1 0 0.345716 -1.836869 3.079636 10 1 0 1.960674 -1.715910 4.962185 11 1 0 3.923598 -0.201942 4.788295 12 1 0 4.249433 1.162485 2.762610 13 6 0 2.699382 1.294248 0.536648 14 1 0 3.616862 1.877795 0.618294 15 1 0 2.763864 0.688362 -0.371013 16 1 0 1.864849 1.987025 0.404746 17 8 0 -0.896602 1.168228 1.389628 18 6 0 -1.555886 -0.129184 -0.512879 19 1 0 -2.532391 -0.408791 -0.113979 20 1 0 -1.697548 0.753786 -1.136925 21 1 0 -1.176294 -0.946245 -1.128469 22 1 0 0.585800 -1.327138 0.159450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374361 0.000000 3 C 2.477631 1.435135 0.000000 4 C 3.344436 2.456712 1.400697 0.000000 5 C 4.601427 3.715788 2.394169 1.395779 0.000000 6 C 5.120664 4.210773 2.776198 2.431278 1.390245 7 C 4.604966 3.715762 2.413426 2.814346 2.406826 8 C 3.334965 2.435613 1.391051 2.428467 2.765458 9 H 3.347670 2.630628 2.137534 3.400731 3.848805 10 H 5.407326 4.581772 3.394041 3.897484 3.392218 11 H 6.183852 5.294307 3.859728 3.406981 2.146085 12 H 5.414276 4.593033 3.377622 2.141837 1.084328 13 C 3.511907 2.902516 2.533666 1.505633 2.525002 14 H 4.569448 3.976392 3.431350 2.149243 2.615878 15 H 3.588972 2.852081 2.852064 2.162569 3.268281 16 H 3.071419 2.918545 2.859192 2.152045 3.230414 17 O 1.216131 2.274798 2.835188 3.492398 4.575370 18 C 1.518186 2.445331 3.811896 4.683814 6.006284 19 H 2.132708 3.139279 4.407656 5.436277 6.679682 20 H 2.133453 3.179368 4.478039 5.109493 6.459858 21 H 2.198628 2.559535 3.992580 4.876667 6.217013 22 H 2.051461 1.008826 2.104853 3.058146 4.284478 6 7 8 9 10 6 C 0.000000 7 C 1.389449 0.000000 8 C 2.399003 1.389368 0.000000 9 H 3.386861 2.153076 1.083515 0.000000 10 H 2.152532 1.083156 2.147525 2.483286 0.000000 11 H 1.083571 2.149328 3.384509 4.288792 2.485037 12 H 2.143663 3.386510 3.849771 4.933116 4.285056 13 C 3.811081 4.319860 3.813549 4.670164 5.402973 14 H 4.004612 4.812372 4.577547 5.527869 5.875973 15 H 4.472079 4.840301 4.174747 4.912352 5.904966 16 H 4.432366 4.811910 4.165322 4.907644 5.872917 17 O 5.061930 4.636296 3.557938 3.664709 5.407905 18 C 6.548481 5.956758 4.611146 4.408905 6.697777 19 H 7.051664 6.295458 4.944539 4.530131 6.903885 20 H 7.160315 6.721655 5.432881 5.354046 7.528687 21 H 6.763862 6.157712 4.792647 4.562660 6.894128 22 H 4.750480 4.206876 2.931179 2.974047 5.010757 11 12 13 14 15 11 H 0.000000 12 H 2.463986 0.000000 13 C 4.670524 2.715683 0.000000 14 H 4.669935 2.347319 1.090396 0.000000 15 H 5.362469 3.500186 1.093208 1.766660 0.000000 16 H 5.314652 3.453351 1.092604 1.768357 1.759704 17 O 6.054967 5.326049 3.697912 4.633552 4.090127 18 C 7.624465 6.789622 4.608141 5.662582 4.398720 19 H 8.108937 7.532385 5.540316 6.601365 5.414806 20 H 8.223073 7.123201 4.735603 5.708515 4.527151 21 H 7.846717 7.001840 4.776326 5.831015 4.332496 22 H 5.816628 5.137789 3.388387 4.435027 3.014562 16 17 18 19 20 16 H 0.000000 17 O 3.044016 0.000000 18 C 4.125749 2.395301 0.000000 19 H 5.034355 2.724634 1.091267 0.000000 20 H 4.072874 2.682676 1.090476 1.759252 0.000000 21 H 4.494817 3.300006 1.091160 1.776807 1.778168 22 H 3.560872 3.152413 2.544394 3.262091 3.350300 21 22 21 H 0.000000 22 H 2.215579 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1679466 0.7493363 0.6297068 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.8184353900 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.08D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.025479 -0.016604 0.026217 Rot= 0.999997 -0.000346 -0.001733 -0.001411 Ang= -0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724988797 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002326882 -0.000618420 -0.000382275 2 7 -0.002226327 0.000141999 0.000306156 3 6 0.000684026 -0.000974671 -0.001176961 4 6 -0.000654765 0.000943758 0.000428360 5 6 0.000047352 0.000054661 -0.000012791 6 6 -0.000095012 -0.000021451 -0.000047219 7 6 0.000089487 -0.000073196 0.000082730 8 6 -0.000035513 -0.000009231 0.000066101 9 1 0.000018043 0.000067841 -0.000060045 10 1 0.000003630 0.000010959 0.000009245 11 1 0.000002438 -0.000003277 0.000007771 12 1 -0.000008215 0.000001525 0.000000543 13 6 -0.000001685 -0.000073000 -0.000069271 14 1 -0.000002797 0.000025437 0.000023055 15 1 -0.000050822 0.000057681 0.000047524 16 1 0.000003204 -0.000008179 -0.000012999 17 8 0.000021281 0.000333854 0.000306596 18 6 0.000053782 -0.000059636 0.000034893 19 1 0.000024638 0.000000323 0.000008820 20 1 0.000028767 -0.000006697 -0.000015211 21 1 -0.000024611 0.000002497 -0.000055438 22 1 -0.000203782 0.000207222 0.000510417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002326882 RMS 0.000491675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002167332 RMS 0.000303051 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 31 out of 41 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 DE= 5.54D-05 DEPred=-9.29D-05 R=-5.96D-01 Trust test=-5.96D-01 RLast= 2.72D-01 DXMaxT set to 6.93D-01 ITU= -1 1 0 1 1 0 Eigenvalues --- 0.00015 0.00078 0.00229 0.01490 0.01659 Eigenvalues --- 0.01858 0.01936 0.02102 0.02210 0.02268 Eigenvalues --- 0.02339 0.02431 0.02572 0.04296 0.05945 Eigenvalues --- 0.06087 0.06408 0.06757 0.12229 0.12675 Eigenvalues --- 0.14242 0.14464 0.15062 0.15241 0.15638 Eigenvalues --- 0.15767 0.15794 0.16068 0.16395 0.18123 Eigenvalues --- 0.20541 0.21292 0.22175 0.23066 0.23274 Eigenvalues --- 0.24321 0.25898 0.30739 0.32529 0.32846 Eigenvalues --- 0.33138 0.34232 0.34349 0.34637 0.34695 Eigenvalues --- 0.35369 0.35478 0.35615 0.35709 0.36288 Eigenvalues --- 0.38412 0.42360 0.44085 0.46610 0.47123 Eigenvalues --- 0.47615 0.48055 0.48816 0.890911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-9.53270072D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.13620 0.86380 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04395405 RMS(Int)= 0.00214554 Iteration 2 RMS(Cart)= 0.00309867 RMS(Int)= 0.00025449 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00025446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025446 Iteration 1 RMS(Cart)= 0.00003051 RMS(Int)= 0.00001158 Iteration 2 RMS(Cart)= 0.00001672 RMS(Int)= 0.00001293 Iteration 3 RMS(Cart)= 0.00000916 RMS(Int)= 0.00001461 Iteration 4 RMS(Cart)= 0.00000502 RMS(Int)= 0.00001573 Iteration 5 RMS(Cart)= 0.00000275 RMS(Int)= 0.00001639 Iteration 6 RMS(Cart)= 0.00000151 RMS(Int)= 0.00001676 Iteration 7 RMS(Cart)= 0.00000083 RMS(Int)= 0.00001697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59717 -0.00217 -0.00150 -0.00045 -0.00195 2.59521 R2 2.29815 0.00044 0.00050 0.00011 0.00061 2.29877 R3 2.86896 -0.00001 -0.00011 -0.00010 -0.00021 2.86875 R4 2.71201 -0.00054 -0.00040 0.00048 0.00008 2.71209 R5 1.90640 -0.00050 -0.00026 -0.00008 -0.00034 1.90607 R6 2.64693 -0.00002 -0.00032 -0.00005 -0.00037 2.64656 R7 2.62871 0.00001 0.00035 0.00014 0.00049 2.62920 R8 2.63764 -0.00001 -0.00000 0.00005 0.00004 2.63769 R9 2.84523 0.00000 -0.00022 -0.00034 -0.00056 2.84467 R10 2.62718 0.00005 0.00010 -0.00004 0.00005 2.62724 R11 2.04908 -0.00001 -0.00006 0.00003 -0.00003 2.04905 R12 2.62568 -0.00000 -0.00005 -0.00001 -0.00006 2.62562 R13 2.04765 0.00001 0.00001 -0.00001 -0.00000 2.04765 R14 2.62552 0.00006 0.00022 -0.00006 0.00016 2.62569 R15 2.04687 0.00000 0.00001 0.00001 0.00002 2.04689 R16 2.04755 -0.00006 0.00031 0.00004 0.00035 2.04790 R17 2.06055 0.00001 0.00017 -0.00006 0.00011 2.06066 R18 2.06586 -0.00007 -0.00082 -0.00011 -0.00093 2.06493 R19 2.06472 -0.00001 0.00024 0.00002 0.00027 2.06499 R20 2.06220 -0.00002 0.00003 0.00012 0.00015 2.06234 R21 2.06070 -0.00000 -0.00004 -0.00010 -0.00014 2.06056 R22 2.06199 0.00002 0.00016 -0.00010 0.00005 2.06205 A1 2.14185 -0.00011 -0.00122 0.00027 -0.00095 2.14090 A2 2.01302 -0.00004 0.00113 -0.00035 0.00078 2.01380 A3 2.12828 0.00015 -0.00003 0.00006 0.00002 2.12831 A4 2.15941 -0.00055 -0.00759 -0.00137 -0.01041 2.14900 A5 2.05951 0.00037 -0.00641 -0.00038 -0.00831 2.05120 A6 2.05701 0.00022 -0.00730 -0.00309 -0.01185 2.04516 A7 2.09545 -0.00018 -0.00178 -0.00099 -0.00278 2.09267 A8 2.07748 0.00014 0.00113 0.00115 0.00227 2.07975 A9 2.10988 0.00006 0.00036 -0.00023 0.00011 2.11000 A10 2.05550 -0.00002 -0.00033 0.00003 -0.00030 2.05519 A11 2.11689 -0.00006 -0.00065 -0.00009 -0.00075 2.11615 A12 2.11067 0.00007 0.00092 0.00006 0.00098 2.11165 A13 2.12128 -0.00004 0.00027 0.00006 0.00033 2.12161 A14 2.07543 0.00002 -0.00028 0.00000 -0.00028 2.07515 A15 2.08647 0.00002 0.00001 -0.00006 -0.00004 2.08643 A16 2.09373 0.00007 -0.00002 0.00007 0.00004 2.09377 A17 2.09146 -0.00003 0.00034 -0.00020 0.00014 2.09160 A18 2.09798 -0.00004 -0.00031 0.00013 -0.00018 2.09780 A19 2.08362 -0.00006 -0.00007 -0.00023 -0.00030 2.08332 A20 2.10386 0.00002 0.00000 0.00022 0.00022 2.10408 A21 2.09570 0.00004 0.00007 0.00001 0.00007 2.09577 A22 2.10235 -0.00001 -0.00021 0.00031 0.00011 2.10246 A23 2.07641 -0.00006 0.00143 -0.00021 0.00122 2.07762 A24 2.10439 0.00008 -0.00123 -0.00010 -0.00133 2.10306 A25 1.93297 -0.00001 0.00029 0.00016 0.00045 1.93342 A26 1.94871 0.00003 -0.00073 -0.00063 -0.00137 1.94735 A27 1.93455 -0.00000 -0.00208 -0.00009 -0.00217 1.93238 A28 1.88509 0.00002 0.00225 0.00094 0.00319 1.88828 A29 1.88850 -0.00001 0.00032 0.00023 0.00054 1.88905 A30 1.87154 -0.00003 0.00009 -0.00059 -0.00051 1.87104 A31 1.89410 -0.00003 0.00032 -0.00006 0.00026 1.89435 A32 1.89590 -0.00002 -0.00011 -0.00004 -0.00015 1.89575 A33 1.98666 0.00008 0.00005 -0.00011 -0.00006 1.98660 A34 1.87591 0.00002 0.00035 -0.00025 0.00010 1.87601 A35 1.90250 -0.00001 0.00058 0.00026 0.00084 1.90334 A36 1.90567 -0.00004 -0.00115 0.00019 -0.00096 1.90471 D1 0.08489 -0.00022 0.05576 0.02234 0.07811 0.16300 D2 3.09435 0.00025 -0.06866 -0.02177 -0.09044 3.00391 D3 -3.06391 -0.00024 0.04619 0.01968 0.06588 -2.99803 D4 -0.05445 0.00023 -0.07823 -0.02443 -0.10267 -0.15712 D5 2.06710 0.00002 0.00702 -0.00612 0.00090 2.06801 D6 -2.18158 0.00002 0.00755 -0.00647 0.00108 -2.18050 D7 -0.05455 0.00000 0.00602 -0.00633 -0.00031 -0.05486 D8 -1.08164 -0.00000 -0.00248 -0.00875 -0.01124 -1.09287 D9 0.95287 -0.00001 -0.00195 -0.00911 -0.01106 0.94180 D10 3.07989 -0.00002 -0.00348 -0.00897 -0.01245 3.06744 D11 -1.57080 0.00120 0.00000 0.00000 0.00000 -1.57079 D12 1.59976 0.00077 0.00957 0.00315 0.01277 1.61253 D13 1.70275 0.00073 0.12413 0.04386 0.16777 1.87052 D14 -1.40987 0.00029 0.13369 0.04701 0.18053 -1.22934 D15 -3.11020 -0.00023 0.00518 0.00233 0.00753 -3.10267 D16 0.04802 -0.00023 0.00885 0.00271 0.01158 0.05960 D17 0.00188 0.00021 -0.00455 -0.00085 -0.00542 -0.00354 D18 -3.12309 0.00021 -0.00088 -0.00047 -0.00137 -3.12446 D19 3.10948 0.00020 -0.00733 -0.00362 -0.01098 3.09849 D20 -0.04096 0.00024 -0.00857 -0.00274 -0.01134 -0.05231 D21 -0.00290 -0.00023 0.00237 -0.00044 0.00196 -0.00094 D22 3.12984 -0.00019 0.00113 0.00045 0.00160 3.13144 D23 0.00106 -0.00007 0.00392 0.00134 0.00527 0.00633 D24 -3.13856 -0.00004 0.00154 0.00028 0.00183 -3.13673 D25 3.12608 -0.00007 0.00025 0.00096 0.00122 3.12730 D26 -0.01353 -0.00005 -0.00213 -0.00010 -0.00222 -0.01576 D27 -3.11720 -0.00002 0.02606 0.00614 0.03220 -3.08501 D28 -1.01575 0.00002 0.02861 0.00702 0.03563 -0.98011 D29 1.06964 -0.00000 0.02684 0.00580 0.03264 1.10228 D30 0.04154 -0.00002 0.02986 0.00653 0.03639 0.07793 D31 2.14300 0.00003 0.03241 0.00741 0.03982 2.18282 D32 -2.05480 0.00000 0.03064 0.00619 0.03684 -2.01797 D33 -0.00299 -0.00005 -0.00109 -0.00054 -0.00162 -0.00461 D34 -3.14120 0.00001 -0.00183 -0.00059 -0.00242 3.13956 D35 3.13661 -0.00008 0.00131 0.00052 0.00184 3.13846 D36 -0.00160 -0.00002 0.00057 0.00047 0.00104 -0.00055 D37 0.00196 0.00003 -0.00123 -0.00078 -0.00201 -0.00006 D38 -3.13523 0.00008 -0.00085 0.00021 -0.00065 -3.13588 D39 3.14015 -0.00003 -0.00049 -0.00073 -0.00121 3.13894 D40 0.00297 0.00002 -0.00011 0.00026 0.00015 0.00312 D41 0.00094 0.00010 0.00059 0.00126 0.00184 0.00278 D42 -3.13166 0.00006 0.00184 0.00036 0.00219 -3.12947 D43 3.13815 0.00006 0.00021 0.00028 0.00048 3.13863 D44 0.00555 0.00002 0.00146 -0.00062 0.00084 0.00638 Item Value Threshold Converged? Maximum Force 0.002167 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.139661 0.001800 NO RMS Displacement 0.043593 0.001200 NO Predicted change in Energy=-5.097787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620070 0.255718 0.616605 2 7 0 0.493200 -0.535284 0.761425 3 6 0 1.406676 -0.410056 1.861247 4 6 0 2.504280 0.454158 1.762252 5 6 0 3.390229 0.505699 2.839611 6 6 0 3.202690 -0.275954 3.973943 7 6 0 2.109700 -1.129906 4.055334 8 6 0 1.213038 -1.191840 2.995738 9 1 0 0.348249 -1.843127 3.044444 10 1 0 1.951441 -1.739261 4.936749 11 1 0 3.909005 -0.215166 4.793423 12 1 0 4.243948 1.171926 2.784553 13 6 0 2.709618 1.319655 0.547845 14 1 0 3.642086 1.879675 0.625151 15 1 0 2.743795 0.724993 -0.368251 16 1 0 1.889806 2.033919 0.439101 17 8 0 -0.829436 1.228941 1.315723 18 6 0 -1.566745 -0.150968 -0.498278 19 1 0 -2.534152 -0.399628 -0.058590 20 1 0 -1.716562 0.704774 -1.157245 21 1 0 -1.214864 -0.999067 -1.087854 22 1 0 0.531157 -1.389201 0.225928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373327 0.000000 3 C 2.469836 1.435176 0.000000 4 C 3.333683 2.454606 1.400500 0.000000 5 C 4.592030 3.714200 2.393801 1.395803 0.000000 6 C 5.115455 4.210565 2.776172 2.431546 1.390274 7 C 4.603961 3.717053 2.413802 2.814814 2.406853 8 C 3.334064 2.437497 1.391313 2.428601 2.765171 9 H 3.352192 2.635078 2.138671 3.401470 3.848712 10 H 5.408905 4.583597 3.394446 3.897967 3.392336 11 H 6.179001 5.294073 3.859700 3.407234 2.146195 12 H 5.403527 4.590831 3.377170 2.141667 1.084309 13 C 3.496214 2.898090 2.532703 1.505335 2.525459 14 H 4.561062 3.970653 3.430432 2.149349 2.618220 15 H 3.536347 2.815963 2.836704 2.160964 3.279687 16 H 3.081068 2.941973 2.868611 2.150338 3.217013 17 O 1.216455 2.273566 2.825616 3.451570 4.544324 18 C 1.518075 2.444979 3.804697 4.695681 6.012014 19 H 2.132856 3.139376 4.383607 5.424961 6.657137 20 H 2.133188 3.178378 4.484279 5.138266 6.487974 21 H 2.198511 2.559767 3.989562 4.905812 6.236680 22 H 2.045412 1.008648 2.097505 3.106682 4.312340 6 7 8 9 10 6 C 0.000000 7 C 1.389419 0.000000 8 C 2.398842 1.389453 0.000000 9 H 3.386419 2.152509 1.083701 0.000000 10 H 2.152646 1.083168 2.147657 2.482304 0.000000 11 H 1.083570 2.149191 3.384346 4.288143 2.485048 12 H 2.143647 3.386492 3.849468 4.933007 4.285154 13 C 3.811461 4.320038 3.813075 4.670360 5.403173 14 H 4.006771 4.813724 4.577572 5.528254 5.877487 15 H 4.479635 4.838474 4.163399 4.896975 5.902830 16 H 4.422023 4.809915 4.171322 4.918912 5.871075 17 O 5.058545 4.659200 3.585294 3.716587 5.445671 18 C 6.539411 5.933797 4.584622 4.368235 6.666321 19 H 7.013413 6.246842 4.898770 4.474454 6.846062 20 H 7.175650 6.721407 5.424663 5.330050 7.520925 21 H 6.757179 6.125539 4.754745 4.497960 6.846110 22 H 4.735401 4.150106 2.859329 2.860688 4.932705 11 12 13 14 15 11 H 0.000000 12 H 2.464096 0.000000 13 C 4.671095 2.716405 0.000000 14 H 4.672697 2.350780 1.090456 0.000000 15 H 5.374430 3.519998 1.092715 1.768352 0.000000 16 H 5.300534 3.433098 1.092744 1.768867 1.759092 17 O 6.052492 5.282039 3.622536 4.571088 3.982174 18 C 7.615120 6.803763 4.641594 5.702414 4.400565 19 H 8.067857 7.516374 5.551650 6.618810 5.405311 20 H 8.240373 7.161263 4.782937 5.768227 4.529647 21 H 7.839512 7.036148 4.842886 5.900128 4.377350 22 H 5.800881 5.185629 3.491021 4.530211 3.117472 16 17 18 19 20 16 H 0.000000 17 O 2.968287 0.000000 18 C 4.195254 2.395490 0.000000 19 H 5.073584 2.728925 1.091345 0.000000 20 H 4.161831 2.679051 1.090402 1.759319 0.000000 21 H 4.601040 3.299963 1.091189 1.777423 1.777523 22 H 3.689054 3.145399 2.541435 3.233624 3.368997 21 22 21 H 0.000000 22 H 2.219644 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1697609 0.7516860 0.6308135 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.2239924510 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.07D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.030564 0.020221 -0.031658 Rot= 0.999996 0.000521 0.002104 0.001851 Ang= 0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725045356 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001045898 0.001382588 -0.001077215 2 7 -0.002116940 -0.001371503 0.002042842 3 6 0.002134578 -0.001404192 -0.001568307 4 6 -0.001010563 0.001433872 0.000710186 5 6 0.000000746 -0.000007886 -0.000002713 6 6 -0.000008712 0.000020288 -0.000005765 7 6 -0.000006956 -0.000021657 0.000007134 8 6 0.000026209 0.000009741 -0.000001423 9 1 0.000006948 -0.000013816 -0.000011515 10 1 -0.000003882 0.000014400 -0.000000310 11 1 0.000008432 -0.000008445 -0.000001226 12 1 -0.000003824 0.000001197 -0.000001660 13 6 0.000011212 -0.000003672 0.000051212 14 1 -0.000006108 -0.000006669 -0.000003150 15 1 0.000002370 -0.000002959 -0.000020729 16 1 -0.000008276 -0.000007345 -0.000013620 17 8 -0.000002523 -0.000042187 -0.000030112 18 6 -0.000008872 -0.000033819 -0.000008999 19 1 0.000002875 0.000011012 -0.000001725 20 1 -0.000008348 0.000007191 -0.000009425 21 1 0.000006079 0.000014712 0.000003113 22 1 -0.000060344 0.000029146 -0.000056594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134578 RMS 0.000643021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977425 RMS 0.000291951 Search for a local minimum. Step number 7 out of a maximum of 112 on scan point 31 out of 41 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 DE= -5.66D-05 DEPred=-5.10D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 1.1650D+00 9.4399D-01 Trust test= 1.11D+00 RLast= 3.15D-01 DXMaxT set to 9.44D-01 ITU= 1 -1 1 0 1 1 0 Eigenvalues --- 0.00015 0.00089 0.00221 0.01520 0.01657 Eigenvalues --- 0.01868 0.01940 0.02102 0.02208 0.02268 Eigenvalues --- 0.02339 0.02448 0.02578 0.04296 0.05949 Eigenvalues --- 0.06088 0.06409 0.06744 0.12225 0.12485 Eigenvalues --- 0.14196 0.14463 0.15061 0.15242 0.15588 Eigenvalues --- 0.15765 0.15800 0.16062 0.16399 0.18256 Eigenvalues --- 0.20584 0.21312 0.22130 0.23084 0.23315 Eigenvalues --- 0.24312 0.25769 0.30713 0.32641 0.32813 Eigenvalues --- 0.33104 0.34234 0.34324 0.34646 0.34704 Eigenvalues --- 0.35373 0.35482 0.35615 0.35710 0.36300 Eigenvalues --- 0.38299 0.42246 0.42987 0.45938 0.46846 Eigenvalues --- 0.47158 0.47696 0.48746 0.891561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.10610678D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.02827 0.83994 -0.34221 0.53283 -0.16010 RFO-DIIS coefs: 0.10126 Iteration 1 RMS(Cart)= 0.02594792 RMS(Int)= 0.00105071 Iteration 2 RMS(Cart)= 0.00109880 RMS(Int)= 0.00074200 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00074200 Iteration 1 RMS(Cart)= 0.00004647 RMS(Int)= 0.00001774 Iteration 2 RMS(Cart)= 0.00002551 RMS(Int)= 0.00001982 Iteration 3 RMS(Cart)= 0.00001400 RMS(Int)= 0.00002240 Iteration 4 RMS(Cart)= 0.00000768 RMS(Int)= 0.00002412 Iteration 5 RMS(Cart)= 0.00000422 RMS(Int)= 0.00002513 Iteration 6 RMS(Cart)= 0.00000231 RMS(Int)= 0.00002570 Iteration 7 RMS(Cart)= 0.00000127 RMS(Int)= 0.00002602 Iteration 8 RMS(Cart)= 0.00000070 RMS(Int)= 0.00002620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59521 0.00005 0.00018 -0.00078 -0.00059 2.59462 R2 2.29877 -0.00005 -0.00015 0.00015 0.00000 2.29877 R3 2.86875 0.00002 0.00002 0.00018 0.00020 2.86895 R4 2.71209 0.00007 -0.00015 -0.00014 -0.00029 2.71180 R5 1.90607 0.00000 0.00002 -0.00016 -0.00014 1.90593 R6 2.64656 0.00002 0.00012 0.00017 0.00029 2.64685 R7 2.62920 -0.00001 -0.00039 0.00004 -0.00035 2.62885 R8 2.63769 -0.00001 -0.00004 -0.00002 -0.00006 2.63762 R9 2.84467 -0.00002 0.00047 -0.00013 0.00034 2.84501 R10 2.62724 -0.00000 0.00002 -0.00001 0.00001 2.62725 R11 2.04905 -0.00000 -0.00000 0.00001 0.00001 2.04905 R12 2.62562 0.00001 0.00005 -0.00005 0.00001 2.62563 R13 2.04765 0.00000 0.00001 0.00001 0.00002 2.04767 R14 2.62569 0.00000 -0.00002 -0.00001 -0.00003 2.62565 R15 2.04689 -0.00001 -0.00003 -0.00000 -0.00003 2.04686 R16 2.04790 0.00000 -0.00020 -0.00005 -0.00026 2.04764 R17 2.06066 -0.00001 -0.00004 -0.00002 -0.00007 2.06059 R18 2.06493 0.00002 0.00045 0.00004 0.00049 2.06542 R19 2.06499 0.00000 -0.00019 0.00003 -0.00016 2.06482 R20 2.06234 -0.00001 -0.00014 0.00000 -0.00014 2.06221 R21 2.06056 0.00001 0.00011 0.00001 0.00012 2.06068 R22 2.06205 -0.00001 0.00003 -0.00002 0.00001 2.06205 A1 2.14090 0.00002 0.00035 0.00024 0.00061 2.14152 A2 2.01380 -0.00002 -0.00025 -0.00007 -0.00030 2.01351 A3 2.12831 -0.00000 -0.00007 -0.00017 -0.00021 2.12810 A4 2.14900 0.00018 0.00210 0.00018 0.00658 2.15557 A5 2.05120 0.00014 0.00213 -0.00057 0.00592 2.05712 A6 2.04516 -0.00004 0.00389 0.00041 0.00861 2.05377 A7 2.09267 -0.00001 0.00157 -0.00008 0.00153 2.09421 A8 2.07975 0.00002 -0.00153 0.00023 -0.00127 2.07848 A9 2.11000 0.00001 0.00011 -0.00015 -0.00001 2.10998 A10 2.05519 -0.00000 0.00013 0.00005 0.00018 2.05537 A11 2.11615 -0.00000 0.00035 -0.00001 0.00035 2.11650 A12 2.11165 0.00001 -0.00046 -0.00004 -0.00049 2.11116 A13 2.12161 -0.00000 -0.00029 -0.00001 -0.00029 2.12132 A14 2.07515 -0.00000 0.00021 -0.00001 0.00020 2.07535 A15 2.08643 0.00000 0.00007 0.00002 0.00009 2.08652 A16 2.09377 0.00001 0.00008 0.00003 0.00012 2.09389 A17 2.09160 -0.00000 -0.00000 -0.00009 -0.00010 2.09151 A18 2.09780 -0.00000 -0.00008 0.00006 -0.00002 2.09778 A19 2.08332 -0.00000 0.00011 -0.00002 0.00008 2.08340 A20 2.10408 -0.00000 -0.00022 0.00008 -0.00015 2.10393 A21 2.09577 0.00001 0.00012 -0.00005 0.00007 2.09584 A22 2.10246 -0.00001 -0.00016 0.00010 -0.00007 2.10239 A23 2.07762 -0.00000 -0.00062 -0.00029 -0.00091 2.07672 A24 2.10306 0.00001 0.00078 0.00019 0.00098 2.10404 A25 1.93342 0.00000 -0.00035 0.00008 -0.00027 1.93315 A26 1.94735 0.00001 0.00088 0.00007 0.00096 1.94830 A27 1.93238 0.00001 0.00103 0.00015 0.00119 1.93357 A28 1.88828 -0.00001 -0.00175 -0.00003 -0.00178 1.88650 A29 1.88905 0.00000 -0.00033 0.00001 -0.00032 1.88872 A30 1.87104 -0.00001 0.00043 -0.00029 0.00014 1.87118 A31 1.89435 -0.00000 -0.00005 -0.00012 -0.00017 1.89418 A32 1.89575 0.00001 0.00017 -0.00008 0.00009 1.89584 A33 1.98660 -0.00001 0.00017 0.00009 0.00026 1.98686 A34 1.87601 -0.00001 0.00002 -0.00009 -0.00007 1.87594 A35 1.90334 0.00001 -0.00060 0.00016 -0.00045 1.90289 A36 1.90471 -0.00000 0.00028 0.00004 0.00032 1.90503 D1 0.16300 -0.00055 -0.04672 -0.00046 -0.04712 0.11589 D2 3.00391 0.00054 0.05359 -0.00030 0.05323 3.05714 D3 -2.99803 -0.00055 -0.03953 -0.00045 -0.03993 -3.03796 D4 -0.15712 0.00054 0.06078 -0.00029 0.06042 -0.09670 D5 2.06801 0.00000 0.00109 0.00006 0.00114 2.06915 D6 -2.18050 -0.00000 0.00118 -0.00017 0.00101 -2.17949 D7 -0.05486 -0.00001 0.00178 -0.00012 0.00166 -0.05320 D8 -1.09287 0.00000 0.00821 0.00007 0.00828 -1.08459 D9 0.94180 -0.00000 0.00831 -0.00016 0.00815 0.94996 D10 3.06744 -0.00000 0.00891 -0.00011 0.00880 3.07624 D11 -1.57079 0.00198 -0.00000 0.00000 -0.00000 -1.57080 D12 1.61253 0.00132 -0.00743 0.00001 -0.00749 1.60504 D13 1.87052 0.00086 -0.10009 0.00000 -0.09974 1.77077 D14 -1.22934 0.00021 -0.10752 0.00002 -0.10723 -1.33658 D15 -3.10267 -0.00037 -0.00453 0.00011 -0.00445 -3.10712 D16 0.05960 -0.00039 -0.00675 0.00017 -0.00660 0.05300 D17 -0.00354 0.00030 0.00301 0.00010 0.00314 -0.00040 D18 -3.12446 0.00027 0.00079 0.00017 0.00099 -3.12346 D19 3.09849 0.00036 0.00664 -0.00026 0.00644 3.10493 D20 -0.05231 0.00040 0.00671 -0.00000 0.00677 -0.04554 D21 -0.00094 -0.00030 -0.00086 -0.00025 -0.00115 -0.00210 D22 3.13144 -0.00026 -0.00079 0.00001 -0.00082 3.13062 D23 0.00633 -0.00012 -0.00310 0.00005 -0.00307 0.00326 D24 -3.13673 -0.00007 -0.00106 0.00013 -0.00093 -3.13766 D25 3.12730 -0.00009 -0.00089 -0.00002 -0.00092 3.12639 D26 -0.01576 -0.00005 0.00115 0.00006 0.00122 -0.01454 D27 -3.08501 0.00001 -0.01976 -0.00001 -0.01977 -3.10478 D28 -0.98011 0.00001 -0.02162 0.00005 -0.02157 -1.00168 D29 1.10228 0.00000 -0.01980 -0.00017 -0.01997 1.08231 D30 0.07793 -0.00001 -0.02205 0.00006 -0.02200 0.05593 D31 2.18282 -0.00002 -0.02391 0.00012 -0.02379 2.15903 D32 -2.01797 -0.00002 -0.02209 -0.00010 -0.02219 -2.04016 D33 -0.00461 -0.00006 0.00104 -0.00005 0.00098 -0.00364 D34 3.13956 0.00002 0.00147 -0.00016 0.00131 3.14087 D35 3.13846 -0.00010 -0.00102 -0.00014 -0.00117 3.13729 D36 -0.00055 -0.00003 -0.00059 -0.00025 -0.00084 -0.00139 D37 -0.00006 0.00006 0.00120 -0.00009 0.00112 0.00106 D38 -3.13588 0.00010 0.00039 0.00008 0.00049 -3.13539 D39 3.13894 -0.00002 0.00077 0.00002 0.00079 3.13972 D40 0.00312 0.00003 -0.00003 0.00019 0.00016 0.00328 D41 0.00278 0.00012 -0.00128 0.00024 -0.00102 0.00176 D42 -3.12947 0.00008 -0.00135 -0.00002 -0.00135 -3.13082 D43 3.13863 0.00008 -0.00048 0.00007 -0.00040 3.13823 D44 0.00638 0.00003 -0.00055 -0.00019 -0.00073 0.00565 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.085429 0.001800 NO RMS Displacement 0.026096 0.001200 NO Predicted change in Energy=-1.220424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636381 0.244730 0.635398 2 7 0 0.479362 -0.542459 0.778980 3 6 0 1.402852 -0.416177 1.870086 4 6 0 2.501000 0.446448 1.761567 5 6 0 3.392759 0.501838 2.833886 6 6 0 3.208209 -0.272060 3.974018 7 6 0 2.113328 -1.122523 4.065914 8 6 0 1.212321 -1.189927 3.010369 9 1 0 0.346544 -1.839135 3.065803 10 1 0 1.957381 -1.725357 4.952193 11 1 0 3.918267 -0.207692 4.789995 12 1 0 4.247407 1.166195 2.771114 13 6 0 2.702864 1.304700 0.541230 14 1 0 3.626313 1.879054 0.621070 15 1 0 2.754890 0.703461 -0.370033 16 1 0 1.873931 2.006000 0.418968 17 8 0 -0.869495 1.192899 1.360930 18 6 0 -1.559672 -0.137982 -0.507381 19 1 0 -2.533342 -0.403771 -0.092412 20 1 0 -1.702845 0.733983 -1.146358 21 1 0 -1.192008 -0.968477 -1.112196 22 1 0 0.563403 -1.353749 0.185715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373012 0.000000 3 C 2.473807 1.435023 0.000000 4 C 3.339477 2.455694 1.400653 0.000000 5 C 4.597110 3.714980 2.394033 1.395769 0.000000 6 C 5.118039 4.210461 2.776079 2.431324 1.390280 7 C 4.604207 3.716214 2.413578 2.814600 2.406946 8 C 3.334130 2.436296 1.391127 2.428564 2.765416 9 H 3.348956 2.632217 2.137833 3.400971 3.848813 10 H 5.407731 4.582520 3.394235 3.897737 3.392334 11 H 6.181438 5.293994 3.859618 3.407040 2.146149 12 H 5.409415 4.591978 3.377462 2.141765 1.084313 13 C 3.504705 2.900428 2.533241 1.505513 2.525236 14 H 4.565280 3.973910 3.431022 2.149284 2.616835 15 H 3.566797 2.837354 2.846003 2.161998 3.273015 16 H 3.074180 2.927298 2.862622 2.151276 3.225085 17 O 1.216455 2.273663 2.830534 3.475332 4.562233 18 C 1.518183 2.444583 3.808712 4.688149 6.008329 19 H 2.132773 3.139259 4.398315 5.431824 6.670984 20 H 2.133394 3.177776 4.479638 5.119670 6.470040 21 H 2.198790 2.559593 3.991533 4.888644 6.225229 22 H 2.048616 1.008572 2.102575 3.078685 4.296658 6 7 8 9 10 6 C 0.000000 7 C 1.389423 0.000000 8 C 2.398889 1.389436 0.000000 9 H 3.386695 2.152969 1.083565 0.000000 10 H 2.152550 1.083152 2.147668 2.483184 0.000000 11 H 1.083579 2.149190 3.384376 4.288548 2.484893 12 H 2.143709 3.386596 3.849715 4.933111 4.285137 13 C 3.811244 4.319996 3.813336 4.670055 5.403109 14 H 4.005541 4.813059 4.577636 5.527977 5.876711 15 H 4.475256 4.839778 4.170318 4.906108 5.904343 16 H 4.428119 4.810944 4.167378 4.911589 5.871977 17 O 5.059842 4.644927 3.568258 3.684911 5.422602 18 C 6.544739 5.947712 4.600554 4.392633 6.685534 19 H 7.036946 6.276928 4.926995 4.508696 6.881948 20 H 7.165810 6.721427 5.429365 5.344459 7.525818 21 H 6.761396 6.145063 4.777591 4.536614 6.875196 22 H 4.745133 4.184695 2.902860 2.928743 4.980017 11 12 13 14 15 11 H 0.000000 12 H 2.464098 0.000000 13 C 4.670818 2.716097 0.000000 14 H 4.671154 2.348747 1.090420 0.000000 15 H 5.367452 3.508352 1.092975 1.767395 0.000000 16 H 5.309013 3.445468 1.092657 1.768559 1.759324 17 O 6.053330 5.307732 3.666900 4.607655 4.046226 18 C 7.620687 6.794967 4.620620 5.677700 4.397992 19 H 8.093183 7.526163 5.544207 6.607700 5.410031 20 H 8.229456 7.137149 4.752257 5.730176 4.524933 21 H 7.844078 7.015993 4.803247 5.859084 4.350194 22 H 5.811020 5.158129 3.430895 4.474591 3.056728 16 17 18 19 20 16 H 0.000000 17 O 3.012443 0.000000 18 C 4.152640 2.395449 0.000000 19 H 5.049016 2.725792 1.091273 0.000000 20 H 4.106288 2.681710 1.090465 1.759265 0.000000 21 H 4.537837 3.300290 1.091192 1.777085 1.777778 22 H 3.613835 3.149562 2.542817 3.251099 3.356922 21 22 21 H 0.000000 22 H 2.216862 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1691852 0.7503130 0.6302844 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.0152069592 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.08D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.018316 -0.011913 0.019438 Rot= 0.999998 -0.000338 -0.001284 -0.001113 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725026921 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001386545 0.000507815 -0.000643580 2 7 -0.001877695 -0.000580878 0.001045218 3 6 0.001376093 -0.001191244 -0.001299125 4 6 -0.000835691 0.001137496 0.000537407 5 6 0.000006412 0.000018026 -0.000000544 6 6 -0.000030303 -0.000009398 -0.000016290 7 6 0.000031445 -0.000033674 0.000020853 8 6 0.000002820 -0.000007337 0.000039577 9 1 0.000002437 0.000025948 -0.000018910 10 1 -0.000001312 0.000003924 0.000002974 11 1 0.000002994 0.000004415 0.000001275 12 1 -0.000001268 -0.000001230 0.000001827 13 6 -0.000008117 -0.000027296 -0.000009426 14 1 -0.000002531 0.000009183 0.000006505 15 1 -0.000013865 0.000014381 0.000014427 16 1 0.000000500 0.000003507 -0.000005322 17 8 0.000026096 0.000125084 0.000088849 18 6 0.000010330 -0.000026872 -0.000002908 19 1 0.000006976 0.000001670 0.000003735 20 1 0.000012576 -0.000000915 -0.000001088 21 1 -0.000004910 0.000001725 -0.000014832 22 1 -0.000089533 0.000025672 0.000249378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877695 RMS 0.000475725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001512864 RMS 0.000240933 Search for a local minimum. Step number 8 out of a maximum of 112 on scan point 31 out of 41 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 DE= 1.84D-05 DEPred=-1.22D-05 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.88D-01 DXMaxT set to 4.72D-01 ITU= -1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00015 0.00105 0.00224 0.01527 0.01660 Eigenvalues --- 0.01872 0.01939 0.02100 0.02207 0.02268 Eigenvalues --- 0.02339 0.02449 0.02578 0.04296 0.05947 Eigenvalues --- 0.06090 0.06407 0.06748 0.12230 0.12639 Eigenvalues --- 0.14271 0.14474 0.15071 0.15268 0.15608 Eigenvalues --- 0.15768 0.15807 0.16071 0.16429 0.18705 Eigenvalues --- 0.20701 0.21395 0.22191 0.23078 0.23380 Eigenvalues --- 0.24299 0.25718 0.30712 0.32683 0.33052 Eigenvalues --- 0.33149 0.34235 0.34319 0.34649 0.34710 Eigenvalues --- 0.35383 0.35491 0.35615 0.35717 0.36324 Eigenvalues --- 0.38332 0.42436 0.44255 0.46609 0.47084 Eigenvalues --- 0.47534 0.47832 0.48762 0.891431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.32995821D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28434 0.71566 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02312956 RMS(Int)= 0.00060432 Iteration 2 RMS(Cart)= 0.00089860 RMS(Int)= 0.00002085 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00002085 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59462 -0.00076 0.00043 0.00003 0.00045 2.59507 R2 2.29877 0.00015 -0.00000 -0.00004 -0.00004 2.29873 R3 2.86895 0.00000 -0.00015 0.00007 -0.00008 2.86887 R4 2.71180 -0.00022 0.00021 0.00012 0.00033 2.71213 R5 1.90593 -0.00017 0.00010 -0.00000 0.00010 1.90603 R6 2.64685 -0.00003 -0.00021 -0.00001 -0.00021 2.64664 R7 2.62885 0.00001 0.00025 0.00004 0.00029 2.62914 R8 2.63762 -0.00000 0.00005 -0.00001 0.00003 2.63765 R9 2.84501 -0.00001 -0.00024 -0.00013 -0.00037 2.84464 R10 2.62725 0.00002 -0.00001 -0.00001 -0.00002 2.62723 R11 2.04905 -0.00000 -0.00000 -0.00001 -0.00001 2.04904 R12 2.62563 0.00000 -0.00001 0.00002 0.00001 2.62564 R13 2.04767 0.00000 -0.00001 0.00001 -0.00001 2.04766 R14 2.62565 0.00002 0.00002 -0.00000 0.00002 2.62567 R15 2.04686 0.00000 0.00002 -0.00001 0.00001 2.04687 R16 2.04764 -0.00002 0.00018 0.00005 0.00024 2.04788 R17 2.06059 0.00000 0.00005 -0.00002 0.00003 2.06063 R18 2.06542 -0.00002 -0.00035 -0.00002 -0.00037 2.06505 R19 2.06482 0.00000 0.00012 0.00002 0.00014 2.06496 R20 2.06221 -0.00000 0.00010 0.00005 0.00015 2.06236 R21 2.06068 -0.00000 -0.00009 -0.00004 -0.00012 2.06056 R22 2.06205 0.00001 -0.00000 -0.00003 -0.00003 2.06202 A1 2.14152 -0.00004 -0.00044 -0.00005 -0.00049 2.14103 A2 2.01351 -0.00002 0.00021 -0.00000 0.00021 2.01372 A3 2.12810 0.00006 0.00015 0.00004 0.00019 2.12829 A4 2.15557 -0.00020 -0.00471 -0.00068 -0.00551 2.15006 A5 2.05712 0.00029 -0.00424 -0.00105 -0.00541 2.05171 A6 2.05377 0.00002 -0.00616 -0.00128 -0.00757 2.04620 A7 2.09421 -0.00010 -0.00110 -0.00033 -0.00143 2.09278 A8 2.07848 0.00008 0.00091 0.00030 0.00121 2.07968 A9 2.10998 0.00003 0.00001 -0.00002 -0.00001 2.10998 A10 2.05537 -0.00001 -0.00013 -0.00002 -0.00015 2.05522 A11 2.11650 -0.00002 -0.00025 -0.00010 -0.00035 2.11615 A12 2.11116 0.00003 0.00035 0.00011 0.00046 2.11163 A13 2.12132 -0.00001 0.00021 0.00003 0.00024 2.12156 A14 2.07535 0.00001 -0.00015 -0.00004 -0.00019 2.07516 A15 2.08652 0.00000 -0.00006 0.00001 -0.00006 2.08646 A16 2.09389 0.00003 -0.00009 0.00001 -0.00008 2.09382 A17 2.09151 -0.00002 0.00007 -0.00000 0.00007 2.09157 A18 2.09778 -0.00001 0.00002 -0.00000 0.00001 2.09779 A19 2.08340 -0.00002 -0.00006 -0.00004 -0.00010 2.08330 A20 2.10393 0.00001 0.00010 0.00002 0.00013 2.10406 A21 2.09584 0.00001 -0.00005 0.00002 -0.00003 2.09581 A22 2.10239 -0.00001 0.00005 0.00004 0.00009 2.10248 A23 2.07672 -0.00002 0.00065 0.00008 0.00073 2.07744 A24 2.10404 0.00003 -0.00070 -0.00012 -0.00082 2.10323 A25 1.93315 -0.00000 0.00019 0.00008 0.00028 1.93342 A26 1.94830 0.00000 -0.00069 -0.00019 -0.00088 1.94742 A27 1.93357 0.00000 -0.00085 -0.00011 -0.00096 1.93261 A28 1.88650 0.00001 0.00127 0.00029 0.00156 1.88806 A29 1.88872 -0.00001 0.00023 0.00012 0.00035 1.88907 A30 1.87118 -0.00001 -0.00010 -0.00018 -0.00028 1.87090 A31 1.89418 -0.00001 0.00012 0.00000 0.00013 1.89431 A32 1.89584 -0.00001 -0.00006 -0.00002 -0.00008 1.89575 A33 1.98686 0.00002 -0.00019 -0.00004 -0.00023 1.98663 A34 1.87594 0.00001 0.00005 -0.00004 0.00001 1.87595 A35 1.90289 -0.00000 0.00032 0.00006 0.00038 1.90327 A36 1.90503 -0.00001 -0.00023 0.00003 -0.00019 1.90483 D1 0.11589 -0.00032 0.03372 0.00842 0.04214 0.15803 D2 3.05714 0.00036 -0.03810 -0.00961 -0.04770 3.00944 D3 -3.03796 -0.00034 0.02857 0.00743 0.03600 -3.00196 D4 -0.09670 0.00035 -0.04324 -0.01060 -0.05384 -0.15054 D5 2.06915 0.00001 -0.00082 -0.00434 -0.00516 2.06399 D6 -2.17949 0.00001 -0.00073 -0.00439 -0.00512 -2.18461 D7 -0.05320 0.00001 -0.00119 -0.00440 -0.00558 -0.05878 D8 -1.08459 -0.00001 -0.00593 -0.00532 -0.01125 -1.09584 D9 0.94996 -0.00001 -0.00584 -0.00538 -0.01121 0.93874 D10 3.07624 -0.00001 -0.00630 -0.00538 -0.01168 3.06457 D11 -1.57080 0.00151 0.00000 0.00000 0.00000 -1.57079 D12 1.60504 0.00099 0.00536 0.00156 0.00692 1.61196 D13 1.77077 0.00080 0.07138 0.01798 0.08935 1.86012 D14 -1.33658 0.00027 0.07674 0.01954 0.09627 -1.24031 D15 -3.10712 -0.00029 0.00319 0.00077 0.00396 -3.10316 D16 0.05300 -0.00030 0.00472 0.00102 0.00575 0.05875 D17 -0.00040 0.00025 -0.00225 -0.00081 -0.00306 -0.00346 D18 -3.12346 0.00024 -0.00071 -0.00056 -0.00127 -3.12474 D19 3.10493 0.00027 -0.00461 -0.00108 -0.00569 3.09925 D20 -0.04554 0.00031 -0.00485 -0.00100 -0.00585 -0.05139 D21 -0.00210 -0.00026 0.00083 0.00050 0.00133 -0.00076 D22 3.13062 -0.00022 0.00059 0.00057 0.00116 3.13178 D23 0.00326 -0.00009 0.00220 0.00059 0.00279 0.00605 D24 -3.13766 -0.00006 0.00067 0.00027 0.00094 -3.13672 D25 3.12639 -0.00008 0.00065 0.00034 0.00099 3.12738 D26 -0.01454 -0.00005 -0.00087 0.00002 -0.00085 -0.01539 D27 -3.10478 0.00000 0.01415 0.00177 0.01593 -3.08885 D28 -1.00168 0.00001 0.01544 0.00207 0.01750 -0.98418 D29 1.08231 0.00001 0.01429 0.00164 0.01593 1.09825 D30 0.05593 -0.00001 0.01574 0.00203 0.01778 0.07371 D31 2.15903 0.00000 0.01703 0.00233 0.01936 2.17839 D32 -2.04016 -0.00000 0.01588 0.00190 0.01778 -2.02238 D33 -0.00364 -0.00005 -0.00070 -0.00006 -0.00075 -0.00439 D34 3.14087 0.00002 -0.00093 -0.00033 -0.00127 3.13960 D35 3.13729 -0.00009 0.00084 0.00026 0.00110 3.13839 D36 -0.00139 -0.00002 0.00060 -0.00001 0.00059 -0.00080 D37 0.00106 0.00005 -0.00080 -0.00027 -0.00107 -0.00001 D38 -3.13539 0.00009 -0.00035 -0.00005 -0.00040 -3.13579 D39 3.13972 -0.00002 -0.00056 0.00000 -0.00056 3.13917 D40 0.00328 0.00002 -0.00012 0.00023 0.00011 0.00339 D41 0.00176 0.00011 0.00073 0.00005 0.00078 0.00254 D42 -3.13082 0.00007 0.00097 -0.00002 0.00094 -3.12987 D43 3.13823 0.00007 0.00029 -0.00017 0.00012 3.13835 D44 0.00565 0.00003 0.00052 -0.00024 0.00028 0.00593 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.077280 0.001800 NO RMS Displacement 0.023048 0.001200 NO Predicted change in Energy=-1.674434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621890 0.255160 0.618412 2 7 0 0.491468 -0.535531 0.763535 3 6 0 1.406110 -0.410428 1.862428 4 6 0 2.504053 0.453286 1.762261 5 6 0 3.390704 0.505086 2.839009 6 6 0 3.203331 -0.275606 3.974024 7 6 0 2.109986 -1.129002 4.056636 8 6 0 1.212815 -1.191385 2.997508 9 1 0 0.347909 -1.842454 3.046824 10 1 0 1.951866 -1.737513 4.938644 11 1 0 3.910175 -0.214625 4.793041 12 1 0 4.244665 1.170923 2.783035 13 6 0 2.709260 1.317662 0.547054 14 1 0 3.640053 1.880297 0.625277 15 1 0 2.746942 0.721857 -0.368238 16 1 0 1.887743 2.029513 0.435526 17 8 0 -0.833824 1.225995 1.320035 18 6 0 -1.566113 -0.149515 -0.499370 19 1 0 -2.533028 -0.403725 -0.061761 20 1 0 -1.718434 0.708884 -1.154291 21 1 0 -1.210743 -0.993545 -1.092653 22 1 0 0.534043 -1.385333 0.221918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373251 0.000000 3 C 2.470499 1.435195 0.000000 4 C 3.334541 2.454733 1.400541 0.000000 5 C 4.592867 3.714303 2.393844 1.395786 0.000000 6 C 5.116068 4.210581 2.776151 2.431495 1.390269 7 C 4.604394 3.717032 2.413782 2.814797 2.406885 8 C 3.334476 2.437441 1.391281 2.428595 2.765201 9 H 3.352265 2.634779 2.138523 3.401394 3.848731 10 H 5.409194 4.583564 3.394424 3.897938 3.392340 11 H 6.179632 5.294097 3.859686 3.407186 2.146177 12 H 5.404403 4.590954 3.377215 2.141661 1.084307 13 C 3.497223 2.898240 2.532727 1.505319 2.525412 14 H 4.561280 3.971011 3.430519 2.149323 2.618013 15 H 3.541230 2.819415 2.838268 2.161053 3.278392 16 H 3.078967 2.938814 2.867287 2.150479 3.218618 17 O 1.216434 2.273558 2.826548 3.454572 4.546826 18 C 1.518142 2.444909 3.805296 4.695168 6.011931 19 H 2.132888 3.137844 4.383989 5.425285 6.658153 20 H 2.133248 3.179669 4.485111 5.138191 6.487778 21 H 2.198580 2.559831 3.990043 4.903423 6.235156 22 H 2.045631 1.008625 2.098145 3.103887 4.310843 6 7 8 9 10 6 C 0.000000 7 C 1.389428 0.000000 8 C 2.398830 1.389447 0.000000 9 H 3.386465 2.152592 1.083690 0.000000 10 H 2.152633 1.083155 2.147665 2.482474 0.000000 11 H 1.083577 2.149199 3.384340 4.288221 2.485028 12 H 2.143660 3.386528 3.849495 4.933025 4.285158 13 C 3.811395 4.320007 3.813055 4.670242 5.403129 14 H 4.006588 4.813648 4.577575 5.528198 5.877386 15 H 4.478667 4.838482 4.164407 4.898336 5.902851 16 H 4.423270 4.810203 4.170547 4.917530 5.871344 17 O 5.059355 4.658435 3.584183 3.713983 5.443967 18 C 6.540241 5.935512 4.586512 4.370929 6.668577 19 H 7.014969 6.248585 4.900089 4.475829 6.848162 20 H 7.175834 6.722231 5.425926 5.331835 7.521956 21 H 6.758009 6.128685 4.758381 4.503922 6.850703 22 H 4.736548 4.153838 2.863956 2.867699 4.937789 11 12 13 14 15 11 H 0.000000 12 H 2.464093 0.000000 13 C 4.671029 2.716360 0.000000 14 H 4.672464 2.350465 1.090436 0.000000 15 H 5.372980 3.517863 1.092778 1.768249 0.000000 16 H 5.302295 3.435558 1.092731 1.768859 1.759040 17 O 6.053320 5.285305 3.627582 4.574535 3.990777 18 C 7.616009 6.803153 4.639659 5.699924 4.402150 19 H 8.069680 7.517281 5.551164 6.617833 5.407305 20 H 8.240441 7.160626 4.782224 5.766494 4.534052 21 H 7.840403 7.033303 4.837018 5.894105 4.373859 22 H 5.802068 5.182903 3.484748 4.524858 3.112146 16 17 18 19 20 16 H 0.000000 17 O 2.972360 0.000000 18 C 4.189429 2.395519 0.000000 19 H 5.070617 2.729953 1.091352 0.000000 20 H 4.156452 2.678101 1.090399 1.759285 0.000000 21 H 4.590732 3.299923 1.091174 1.777376 1.777587 22 H 3.679580 3.145784 2.541291 3.232794 3.369473 21 22 21 H 0.000000 22 H 2.219430 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1697565 0.7514292 0.6306959 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.1897881468 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.07D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.016420 0.010928 -0.017358 Rot= 0.999999 0.000345 0.001152 0.001064 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725045731 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001068176 0.001270809 -0.001038181 2 7 -0.002066898 -0.001305755 0.001927180 3 6 0.002057818 -0.001373651 -0.001565382 4 6 -0.001018073 0.001395581 0.000696615 5 6 -0.000004076 -0.000001273 -0.000002300 6 6 -0.000003646 0.000000174 0.000002255 7 6 0.000008463 -0.000006942 0.000004302 8 6 -0.000000997 0.000002468 -0.000006747 9 1 0.000002655 -0.000001045 0.000001342 10 1 -0.000001244 0.000002891 0.000000640 11 1 0.000000346 -0.000002036 0.000000852 12 1 -0.000000640 -0.000000911 -0.000000829 13 6 -0.000010754 -0.000005273 0.000005491 14 1 0.000001125 -0.000000392 -0.000001313 15 1 0.000007378 0.000000418 -0.000003147 16 1 -0.000000316 -0.000000687 0.000000544 17 8 0.000000333 0.000007376 0.000000049 18 6 0.000000275 -0.000003385 0.000005406 19 1 0.000000375 0.000001678 -0.000000380 20 1 0.000000401 0.000000807 -0.000004440 21 1 0.000005666 0.000002877 0.000000371 22 1 -0.000046366 0.000016270 -0.000022327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002066898 RMS 0.000622431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001929496 RMS 0.000284334 Search for a local minimum. Step number 9 out of a maximum of 112 on scan point 31 out of 41 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 DE= -1.88D-05 DEPred=-1.67D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 7.9380D-01 5.0301D-01 Trust test= 1.12D+00 RLast= 1.68D-01 DXMaxT set to 5.03D-01 ITU= 1 -1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00015 0.00103 0.00192 0.01542 0.01656 Eigenvalues --- 0.01879 0.01929 0.02078 0.02195 0.02268 Eigenvalues --- 0.02328 0.02458 0.02580 0.04298 0.05938 Eigenvalues --- 0.06090 0.06409 0.06773 0.12224 0.12451 Eigenvalues --- 0.13967 0.14490 0.15075 0.15253 0.15528 Eigenvalues --- 0.15767 0.15823 0.16068 0.16427 0.18020 Eigenvalues --- 0.20627 0.21210 0.22081 0.23051 0.23405 Eigenvalues --- 0.24163 0.25501 0.30682 0.32689 0.32811 Eigenvalues --- 0.33089 0.34237 0.34280 0.34645 0.34725 Eigenvalues --- 0.35380 0.35478 0.35615 0.35692 0.36302 Eigenvalues --- 0.37924 0.42340 0.42908 0.45893 0.46823 Eigenvalues --- 0.47148 0.47698 0.48693 0.891201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.40219446D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.98349 0.27950 -0.01732 -0.05565 -0.27091 RFO-DIIS coefs: 0.08089 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00131827 RMS(Int)= 0.00004026 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00004022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004022 Iteration 1 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59507 -0.00003 -0.00072 0.00065 -0.00007 2.59500 R2 2.29873 0.00001 0.00014 -0.00014 0.00000 2.29873 R3 2.86887 -0.00001 -0.00001 0.00003 0.00002 2.86890 R4 2.71213 -0.00000 0.00002 -0.00009 -0.00007 2.71206 R5 1.90603 -0.00000 -0.00014 0.00012 -0.00002 1.90601 R6 2.64664 -0.00000 0.00003 0.00002 0.00004 2.64668 R7 2.62914 -0.00001 -0.00005 0.00003 -0.00002 2.62912 R8 2.63765 -0.00000 -0.00001 -0.00002 -0.00003 2.63763 R9 2.84464 -0.00000 -0.00001 0.00000 -0.00001 2.84463 R10 2.62723 0.00001 0.00001 0.00000 0.00001 2.62724 R11 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R12 2.62564 0.00000 -0.00000 -0.00001 -0.00001 2.62563 R13 2.04766 0.00000 0.00001 -0.00000 0.00000 2.04767 R14 2.62567 0.00001 0.00001 0.00000 0.00001 2.62569 R15 2.04687 -0.00000 -0.00001 0.00000 -0.00000 2.04686 R16 2.04788 -0.00000 -0.00004 0.00002 -0.00002 2.04786 R17 2.06063 0.00000 -0.00002 0.00001 -0.00001 2.06062 R18 2.06505 0.00000 0.00002 0.00004 0.00005 2.06510 R19 2.06496 0.00000 -0.00003 0.00001 -0.00002 2.06495 R20 2.06236 -0.00000 -0.00001 0.00001 -0.00000 2.06235 R21 2.06056 0.00000 0.00000 0.00001 0.00001 2.06057 R22 2.06202 -0.00000 -0.00001 -0.00000 -0.00001 2.06201 A1 2.14103 0.00001 0.00013 -0.00004 0.00009 2.14112 A2 2.01372 -0.00001 -0.00006 -0.00005 -0.00011 2.01361 A3 2.12829 0.00001 -0.00007 0.00009 0.00002 2.12831 A4 2.15006 0.00009 -0.00013 0.00031 0.00041 2.15047 A5 2.05171 0.00020 0.00039 -0.00069 -0.00006 2.05165 A6 2.04620 -0.00003 0.00016 0.00036 0.00075 2.04695 A7 2.09278 -0.00002 -0.00004 0.00004 -0.00000 2.09278 A8 2.07968 0.00002 0.00006 -0.00003 0.00003 2.07972 A9 2.10998 0.00002 -0.00002 -0.00001 -0.00002 2.10995 A10 2.05522 -0.00001 0.00003 -0.00001 0.00002 2.05524 A11 2.11615 0.00000 0.00000 -0.00003 -0.00003 2.11613 A12 2.11163 0.00001 -0.00003 0.00004 0.00001 2.11163 A13 2.12156 0.00000 -0.00007 0.00005 -0.00001 2.12155 A14 2.07516 -0.00000 0.00004 -0.00003 0.00001 2.07518 A15 2.08646 0.00000 0.00002 -0.00002 0.00000 2.08646 A16 2.09382 0.00000 0.00008 -0.00007 0.00001 2.09382 A17 2.09157 -0.00000 -0.00005 0.00003 -0.00002 2.09155 A18 2.09779 -0.00000 -0.00003 0.00004 0.00001 2.09781 A19 2.08330 -0.00000 -0.00007 0.00007 -0.00000 2.08330 A20 2.10406 -0.00000 0.00001 -0.00001 0.00000 2.10406 A21 2.09581 0.00000 0.00006 -0.00006 -0.00000 2.09581 A22 2.10248 -0.00001 0.00005 -0.00003 0.00001 2.10249 A23 2.07744 0.00001 -0.00020 0.00014 -0.00006 2.07738 A24 2.10323 0.00000 0.00016 -0.00011 0.00005 2.10328 A25 1.93342 0.00000 -0.00003 0.00002 -0.00001 1.93342 A26 1.94742 0.00000 0.00004 0.00000 0.00004 1.94747 A27 1.93261 -0.00000 0.00009 0.00002 0.00011 1.93272 A28 1.88806 -0.00000 0.00000 -0.00014 -0.00013 1.88793 A29 1.88907 0.00000 0.00000 -0.00000 0.00000 1.88908 A30 1.87090 0.00000 -0.00012 0.00010 -0.00002 1.87088 A31 1.89431 0.00000 -0.00002 0.00002 0.00000 1.89431 A32 1.89575 0.00000 0.00002 -0.00001 0.00002 1.89577 A33 1.98663 -0.00001 0.00008 -0.00013 -0.00005 1.98658 A34 1.87595 -0.00000 -0.00006 0.00006 -0.00001 1.87595 A35 1.90327 0.00000 -0.00002 0.00003 0.00001 1.90329 A36 1.90483 -0.00000 -0.00001 0.00004 0.00002 1.90486 D1 0.15803 -0.00052 -0.00186 -0.00008 -0.00193 0.15609 D2 3.00944 0.00052 0.00277 -0.00010 0.00267 3.01211 D3 -3.00196 -0.00052 -0.00143 -0.00018 -0.00160 -3.00356 D4 -0.15054 0.00052 0.00320 -0.00020 0.00300 -0.14754 D5 2.06399 0.00000 -0.00075 0.00011 -0.00064 2.06335 D6 -2.18461 0.00000 -0.00082 0.00018 -0.00063 -2.18524 D7 -0.05878 -0.00000 -0.00076 0.00014 -0.00063 -0.05941 D8 -1.09584 -0.00000 -0.00032 0.00001 -0.00031 -1.09615 D9 0.93874 0.00000 -0.00039 0.00008 -0.00030 0.93844 D10 3.06457 -0.00000 -0.00033 0.00004 -0.00030 3.06427 D11 -1.57079 0.00193 -0.00000 0.00000 -0.00000 -1.57080 D12 1.61196 0.00129 -0.00024 -0.00002 -0.00026 1.61170 D13 1.86012 0.00086 -0.00468 0.00018 -0.00447 1.85565 D14 -1.24031 0.00021 -0.00491 0.00016 -0.00473 -1.24503 D15 -3.10316 -0.00036 -0.00006 -0.00005 -0.00011 -3.10327 D16 0.05875 -0.00038 -0.00019 -0.00008 -0.00028 0.05847 D17 -0.00346 0.00030 0.00019 -0.00003 0.00015 -0.00330 D18 -3.12474 0.00027 0.00005 -0.00007 -0.00002 -3.12475 D19 3.09925 0.00034 0.00004 0.00011 0.00016 3.09940 D20 -0.05139 0.00039 0.00028 -0.00000 0.00028 -0.05111 D21 -0.00076 -0.00031 -0.00019 0.00009 -0.00010 -0.00087 D22 3.13178 -0.00026 0.00005 -0.00002 0.00002 3.13180 D23 0.00605 -0.00011 -0.00010 -0.00002 -0.00012 0.00593 D24 -3.13672 -0.00007 -0.00003 -0.00001 -0.00004 -3.13676 D25 3.12738 -0.00009 0.00004 0.00001 0.00005 3.12743 D26 -0.01539 -0.00005 0.00011 0.00002 0.00013 -0.01526 D27 -3.08885 0.00001 -0.00167 -0.00023 -0.00190 -3.09076 D28 -0.98418 0.00001 -0.00166 -0.00039 -0.00205 -0.98623 D29 1.09825 0.00001 -0.00172 -0.00025 -0.00197 1.09627 D30 0.07371 -0.00001 -0.00182 -0.00026 -0.00208 0.07163 D31 2.17839 -0.00002 -0.00180 -0.00042 -0.00222 2.17616 D32 -2.02238 -0.00001 -0.00186 -0.00029 -0.00215 -2.02452 D33 -0.00439 -0.00006 0.00002 0.00001 0.00003 -0.00436 D34 3.13960 0.00002 0.00004 -0.00001 0.00003 3.13963 D35 3.13839 -0.00010 -0.00006 0.00001 -0.00005 3.13834 D36 -0.00080 -0.00002 -0.00004 -0.00002 -0.00005 -0.00085 D37 -0.00001 0.00006 -0.00002 0.00004 0.00002 0.00001 D38 -3.13579 0.00010 0.00015 -0.00006 0.00009 -3.13570 D39 3.13917 -0.00002 -0.00004 0.00006 0.00003 3.13919 D40 0.00339 0.00002 0.00013 -0.00004 0.00010 0.00349 D41 0.00254 0.00012 0.00010 -0.00009 0.00001 0.00255 D42 -3.12987 0.00008 -0.00013 0.00002 -0.00011 -3.12998 D43 3.13835 0.00008 -0.00006 0.00001 -0.00006 3.13829 D44 0.00593 0.00004 -0.00030 0.00012 -0.00018 0.00575 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003723 0.001800 NO RMS Displacement 0.001317 0.001200 NO Predicted change in Energy=-6.072159D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622625 0.254928 0.619216 2 7 0 0.490766 -0.535634 0.764442 3 6 0 1.405827 -0.410599 1.862948 4 6 0 2.503887 0.452947 1.762295 5 6 0 3.390892 0.504803 2.838731 6 6 0 3.203690 -0.275578 3.973995 7 6 0 2.110196 -1.128719 4.057151 8 6 0 1.212703 -1.191191 2.998292 9 1 0 0.347722 -1.842121 3.047937 10 1 0 1.952167 -1.736915 4.939389 11 1 0 3.910807 -0.214536 4.792775 12 1 0 4.244953 1.170479 2.782358 13 6 0 2.708925 1.316924 0.546780 14 1 0 3.638853 1.880910 0.625495 15 1 0 2.748389 0.720667 -0.368175 16 1 0 1.886524 2.027543 0.434005 17 8 0 -0.835614 1.224830 1.321810 18 6 0 -1.565755 -0.148966 -0.499787 19 1 0 -2.532783 -0.404511 -0.063209 20 1 0 -1.718282 0.710192 -1.153672 21 1 0 -1.209279 -0.991928 -1.093916 22 1 0 0.535127 -1.383524 0.219995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373214 0.000000 3 C 2.470711 1.435161 0.000000 4 C 3.334804 2.454722 1.400563 0.000000 5 C 4.593147 3.714286 2.393867 1.395773 0.000000 6 C 5.116313 4.210560 2.776159 2.431478 1.390275 7 C 4.604583 3.717020 2.413785 2.814786 2.406891 8 C 3.334620 2.437424 1.391268 2.428587 2.765207 9 H 3.352293 2.634714 2.138467 3.401361 3.848728 10 H 5.409333 4.583553 3.394421 3.897924 3.392344 11 H 6.179886 5.294077 3.859696 3.407164 2.146171 12 H 5.404695 4.590940 3.377241 2.141656 1.084307 13 C 3.497471 2.898202 2.532726 1.505315 2.525402 14 H 4.561145 3.971075 3.430555 2.149312 2.617932 15 H 3.543386 2.820988 2.839039 2.161101 3.277751 16 H 3.077709 2.937210 2.866616 2.150546 3.219405 17 O 1.216434 2.273582 2.826927 3.455734 4.547840 18 C 1.518155 2.444804 3.805426 4.694816 6.011778 19 H 2.132901 3.137522 4.384377 5.425471 6.658681 20 H 2.133275 3.179801 4.485112 5.137680 6.487305 21 H 2.198553 2.559658 3.989958 4.902367 6.234380 22 H 2.045554 1.008617 2.098570 3.102794 4.310331 6 7 8 9 10 6 C 0.000000 7 C 1.389421 0.000000 8 C 2.398827 1.389453 0.000000 9 H 3.386472 2.152620 1.083682 0.000000 10 H 2.152626 1.083153 2.147668 2.482520 0.000000 11 H 1.083578 2.149202 3.384345 4.288247 2.485035 12 H 2.143667 3.386531 3.849501 4.933021 4.285159 13 C 3.811385 4.319994 3.813035 4.670185 5.403113 14 H 4.006527 4.813618 4.577573 5.528176 5.877350 15 H 4.478196 4.838494 4.164929 4.899071 5.902873 16 H 4.423892 4.810322 4.170114 4.916793 5.871451 17 O 5.059771 4.658227 3.583762 3.712948 5.443394 18 C 6.540517 5.936179 4.587224 4.372015 6.669482 19 H 7.015893 6.249728 4.901053 4.476970 6.849530 20 H 7.175689 6.722463 5.426300 5.332559 7.522361 21 H 6.758045 6.129528 4.759398 4.505777 6.852045 22 H 4.737223 4.155663 2.866188 2.871008 4.940199 11 12 13 14 15 11 H 0.000000 12 H 2.464082 0.000000 13 C 4.671013 2.716364 0.000000 14 H 4.672374 2.350346 1.090432 0.000000 15 H 5.372265 3.516802 1.092805 1.768183 0.000000 16 H 5.303161 3.436787 1.092722 1.768849 1.759043 17 O 6.053750 5.286617 3.629450 4.575604 3.994409 18 C 7.616314 6.802774 4.638645 5.698649 4.402888 19 H 8.070720 7.517682 5.550759 6.617140 5.408308 20 H 8.240267 7.159914 4.781195 5.764973 4.535225 21 H 7.840456 7.032080 4.834770 5.891855 4.372964 22 H 5.802763 5.181838 3.482040 4.522617 3.109998 16 17 18 19 20 16 H 0.000000 17 O 2.973648 0.000000 18 C 4.186573 2.395545 0.000000 19 H 5.068765 2.730093 1.091350 0.000000 20 H 4.153403 2.678052 1.090404 1.759284 0.000000 21 H 4.586474 3.299905 1.091169 1.777380 1.777601 22 H 3.675249 3.145860 2.540851 3.232761 3.368747 21 22 21 H 0.000000 22 H 2.218707 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1698117 0.7513367 0.6306584 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.1794949002 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.07D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000833 -0.000368 0.000881 Rot= 1.000000 -0.000005 -0.000058 -0.000024 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725045661 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001079457 0.001246309 -0.001019007 2 7 -0.002093756 -0.001268869 0.001863371 3 6 0.002052161 -0.001364586 -0.001556574 4 6 -0.001021411 0.001376214 0.000687845 5 6 -0.000001788 0.000000577 0.000002072 6 6 0.000000783 0.000000800 0.000000084 7 6 0.000001861 -0.000000189 0.000004339 8 6 -0.000005943 -0.000006628 -0.000011999 9 1 -0.000000289 0.000000543 0.000003868 10 1 0.000000567 -0.000000470 0.000000203 11 1 -0.000001808 -0.000001878 0.000001541 12 1 -0.000000565 -0.000000586 -0.000000261 13 6 -0.000008759 -0.000005018 -0.000011246 14 1 0.000002885 0.000001777 0.000000601 15 1 0.000005840 0.000001338 0.000004026 16 1 0.000001300 0.000000822 0.000005697 17 8 -0.000000291 0.000013863 0.000010653 18 6 0.000000159 0.000012321 0.000005632 19 1 0.000000455 -0.000001983 -0.000001033 20 1 0.000001839 -0.000002413 -0.000001781 21 1 -0.000000878 -0.000001863 -0.000004063 22 1 -0.000011818 -0.000000082 0.000016031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002093756 RMS 0.000617070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001911983 RMS 0.000281690 Search for a local minimum. Step number 10 out of a maximum of 112 on scan point 31 out of 41 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 DE= 6.98D-08 DEPred=-6.07D-08 R=-1.15D+00 Trust test=-1.15D+00 RLast= 9.65D-03 DXMaxT set to 2.52D-01 ITU= -1 1 -1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00015 0.00115 0.00184 0.01549 0.01656 Eigenvalues --- 0.01879 0.01922 0.02080 0.02194 0.02269 Eigenvalues --- 0.02323 0.02461 0.02581 0.04297 0.05936 Eigenvalues --- 0.06090 0.06397 0.06819 0.11827 0.12228 Eigenvalues --- 0.14039 0.14491 0.15069 0.15257 0.15553 Eigenvalues --- 0.15772 0.15812 0.16074 0.16425 0.17869 Eigenvalues --- 0.20640 0.21136 0.22163 0.23042 0.23404 Eigenvalues --- 0.24050 0.25448 0.30665 0.32687 0.32812 Eigenvalues --- 0.33093 0.34236 0.34295 0.34633 0.34727 Eigenvalues --- 0.35369 0.35476 0.35615 0.35691 0.36301 Eigenvalues --- 0.37806 0.42323 0.42722 0.45987 0.46831 Eigenvalues --- 0.47161 0.47703 0.48687 0.891471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.02390569D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.27017 -0.13334 -0.06302 -0.04038 -0.03343 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00232601 RMS(Int)= 0.00003364 Iteration 2 RMS(Cart)= 0.00000959 RMS(Int)= 0.00003301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003301 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59500 -0.00004 -0.00007 0.00016 0.00010 2.59510 R2 2.29873 0.00002 0.00002 -0.00002 -0.00000 2.29873 R3 2.86890 -0.00000 0.00000 -0.00002 -0.00002 2.86888 R4 2.71206 -0.00001 0.00001 0.00003 0.00004 2.71210 R5 1.90601 -0.00001 -0.00001 0.00003 0.00002 1.90603 R6 2.64668 -0.00001 -0.00001 -0.00002 -0.00003 2.64665 R7 2.62912 -0.00001 0.00002 0.00000 0.00003 2.62914 R8 2.63763 0.00000 -0.00001 0.00001 0.00000 2.63763 R9 2.84463 0.00000 -0.00005 0.00001 -0.00003 2.84460 R10 2.62724 0.00001 0.00000 -0.00000 -0.00000 2.62724 R11 2.04904 -0.00000 -0.00000 0.00000 -0.00000 2.04904 R12 2.62563 0.00001 -0.00000 0.00000 0.00000 2.62563 R13 2.04767 -0.00000 0.00000 -0.00000 -0.00000 2.04767 R14 2.62569 0.00001 0.00001 0.00000 0.00001 2.62570 R15 2.04686 0.00000 -0.00000 0.00000 0.00000 2.04686 R16 2.04786 -0.00000 0.00002 0.00001 0.00003 2.04789 R17 2.06062 0.00000 0.00000 0.00001 0.00001 2.06063 R18 2.06510 -0.00000 -0.00003 -0.00001 -0.00004 2.06506 R19 2.06495 -0.00000 0.00001 -0.00000 0.00001 2.06495 R20 2.06235 0.00000 0.00001 0.00000 0.00002 2.06237 R21 2.06057 -0.00000 -0.00001 -0.00001 -0.00002 2.06055 R22 2.06201 0.00000 -0.00001 0.00001 0.00001 2.06202 A1 2.14112 -0.00001 -0.00003 -0.00002 -0.00005 2.14107 A2 2.01361 0.00001 0.00000 0.00004 0.00004 2.01365 A3 2.12831 -0.00000 0.00002 -0.00001 0.00001 2.12831 A4 2.15047 0.00006 -0.00051 0.00002 -0.00067 2.14980 A5 2.05165 0.00025 -0.00060 0.00005 -0.00074 2.05091 A6 2.04695 -0.00006 -0.00059 -0.00008 -0.00086 2.04609 A7 2.09278 -0.00001 -0.00018 0.00003 -0.00015 2.09263 A8 2.07972 -0.00000 0.00016 -0.00004 0.00011 2.07983 A9 2.10995 0.00003 -0.00000 0.00002 0.00001 2.10996 A10 2.05524 -0.00002 -0.00001 -0.00001 -0.00002 2.05522 A11 2.11613 0.00001 -0.00005 0.00002 -0.00003 2.11609 A12 2.11163 0.00001 0.00006 -0.00001 0.00005 2.11169 A13 2.12155 -0.00000 0.00002 0.00001 0.00003 2.12158 A14 2.07518 -0.00000 -0.00002 -0.00001 -0.00003 2.07515 A15 2.08646 0.00000 -0.00000 -0.00000 -0.00000 2.08646 A16 2.09382 0.00000 0.00000 -0.00002 -0.00002 2.09381 A17 2.09155 -0.00000 0.00000 0.00003 0.00003 2.09158 A18 2.09781 -0.00000 -0.00000 -0.00001 -0.00001 2.09780 A19 2.08330 -0.00000 -0.00002 0.00002 -0.00000 2.08329 A20 2.10406 -0.00000 0.00001 -0.00001 0.00000 2.10407 A21 2.09581 0.00000 0.00000 -0.00000 0.00000 2.09581 A22 2.10249 -0.00002 0.00001 -0.00002 -0.00000 2.10249 A23 2.07738 0.00001 0.00006 0.00006 0.00011 2.07750 A24 2.10328 0.00000 -0.00007 -0.00004 -0.00011 2.10316 A25 1.93342 -0.00000 0.00003 -0.00002 0.00001 1.93343 A26 1.94747 0.00000 -0.00008 -0.00001 -0.00009 1.94738 A27 1.93272 -0.00000 -0.00009 -0.00002 -0.00011 1.93261 A28 1.88793 -0.00000 0.00015 -0.00002 0.00013 1.88806 A29 1.88908 0.00000 0.00004 -0.00001 0.00003 1.88911 A30 1.87088 0.00001 -0.00005 0.00009 0.00004 1.87091 A31 1.89431 0.00000 0.00001 0.00001 0.00003 1.89434 A32 1.89577 0.00000 -0.00001 0.00001 0.00000 1.89577 A33 1.98658 0.00000 -0.00003 0.00000 -0.00002 1.98655 A34 1.87595 0.00000 -0.00000 0.00002 0.00001 1.87596 A35 1.90329 -0.00000 0.00005 -0.00004 0.00002 1.90330 A36 1.90486 -0.00000 -0.00003 -0.00000 -0.00003 1.90482 D1 0.15609 -0.00051 0.00438 -0.00008 0.00430 0.16039 D2 3.01211 0.00051 -0.00490 -0.00010 -0.00500 3.00712 D3 -3.00356 -0.00051 0.00375 -0.00007 0.00367 -2.99988 D4 -0.14754 0.00051 -0.00553 -0.00010 -0.00562 -0.15316 D5 2.06335 -0.00000 -0.00076 -0.00001 -0.00077 2.06258 D6 -2.18524 0.00000 -0.00076 0.00002 -0.00074 -2.18598 D7 -0.05941 0.00000 -0.00082 0.00002 -0.00080 -0.06021 D8 -1.09615 -0.00000 -0.00139 -0.00000 -0.00139 -1.09755 D9 0.93844 0.00000 -0.00138 0.00003 -0.00136 0.93708 D10 3.06427 -0.00000 -0.00144 0.00003 -0.00142 3.06285 D11 -1.57080 0.00191 -0.00000 0.00000 0.00000 -1.57079 D12 1.61170 0.00127 0.00075 0.00000 0.00076 1.61246 D13 1.85565 0.00085 0.00926 0.00001 0.00925 1.86491 D14 -1.24503 0.00021 0.01002 0.00001 0.01001 -1.23502 D15 -3.10327 -0.00036 0.00044 -0.00007 0.00036 -3.10291 D16 0.05847 -0.00038 0.00061 -0.00007 0.00055 0.05901 D17 -0.00330 0.00029 -0.00033 -0.00008 -0.00040 -0.00371 D18 -3.12475 0.00027 -0.00015 -0.00007 -0.00022 -3.12497 D19 3.09940 0.00034 -0.00063 0.00008 -0.00055 3.09886 D20 -0.05111 0.00038 -0.00060 -0.00000 -0.00061 -0.05172 D21 -0.00087 -0.00030 0.00013 0.00009 0.00022 -0.00065 D22 3.13180 -0.00026 0.00016 -0.00000 0.00016 3.13196 D23 0.00593 -0.00011 0.00030 0.00003 0.00033 0.00626 D24 -3.13676 -0.00007 0.00011 0.00001 0.00012 -3.13664 D25 3.12743 -0.00009 0.00012 0.00002 0.00014 3.12757 D26 -0.01526 -0.00005 -0.00007 0.00001 -0.00006 -0.01532 D27 -3.09076 0.00001 0.00128 -0.00005 0.00123 -3.08952 D28 -0.98623 0.00001 0.00144 -0.00009 0.00135 -0.98488 D29 1.09627 0.00001 0.00126 -0.00000 0.00126 1.09753 D30 0.07163 -0.00001 0.00146 -0.00004 0.00142 0.07305 D31 2.17616 -0.00001 0.00162 -0.00009 0.00154 2.17770 D32 -2.02452 -0.00001 0.00145 0.00000 0.00145 -2.02307 D33 -0.00436 -0.00006 -0.00008 0.00001 -0.00006 -0.00442 D34 3.13963 0.00002 -0.00015 0.00002 -0.00013 3.13950 D35 3.13834 -0.00010 0.00011 0.00003 0.00014 3.13848 D36 -0.00085 -0.00002 0.00004 0.00004 0.00008 -0.00078 D37 0.00001 0.00006 -0.00012 -0.00000 -0.00013 -0.00012 D38 -3.13570 0.00010 -0.00002 -0.00005 -0.00007 -3.13577 D39 3.13919 -0.00002 -0.00005 -0.00001 -0.00006 3.13913 D40 0.00349 0.00002 0.00006 -0.00006 -0.00000 0.00348 D41 0.00255 0.00012 0.00010 -0.00004 0.00005 0.00261 D42 -3.12998 0.00008 0.00007 0.00004 0.00012 -3.12987 D43 3.13829 0.00008 -0.00001 0.00000 -0.00001 3.13828 D44 0.00575 0.00004 -0.00004 0.00009 0.00006 0.00581 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007892 0.001800 NO RMS Displacement 0.002325 0.001200 NO Predicted change in Energy=-8.982865D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621085 0.255962 0.617484 2 7 0 0.492058 -0.535022 0.762795 3 6 0 1.406179 -0.410062 1.862118 4 6 0 2.504198 0.453612 1.762325 5 6 0 3.390618 0.505180 2.839259 6 6 0 3.203115 -0.275868 3.974014 7 6 0 2.109831 -1.129373 4.056178 8 6 0 1.212778 -1.191413 2.996912 9 1 0 0.347927 -1.842584 3.045940 10 1 0 1.951589 -1.738146 4.937981 11 1 0 3.909847 -0.215120 4.793148 12 1 0 4.244579 1.171043 2.783595 13 6 0 2.709623 1.318149 0.547294 14 1 0 3.640087 1.881257 0.626048 15 1 0 2.748129 0.722364 -0.367984 16 1 0 1.887785 2.029555 0.435337 17 8 0 -0.831851 1.228114 1.317633 18 6 0 -1.566420 -0.150032 -0.498882 19 1 0 -2.532656 -0.404583 -0.059952 20 1 0 -1.720070 0.707821 -1.154199 21 1 0 -1.211168 -0.994214 -1.092016 22 1 0 0.531997 -1.386637 0.223826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373265 0.000000 3 C 2.470323 1.435181 0.000000 4 C 3.334234 2.454622 1.400549 0.000000 5 C 4.592619 3.714213 2.393841 1.395774 0.000000 6 C 5.116018 4.210573 2.776165 2.431500 1.390275 7 C 4.604527 3.717098 2.413801 2.814805 2.406881 8 C 3.334610 2.437533 1.391283 2.428595 2.765189 9 H 3.352652 2.635004 2.138563 3.401424 3.848725 10 H 5.409419 4.583658 3.394438 3.897944 3.392337 11 H 6.179598 5.294088 3.859701 3.407189 2.146186 12 H 5.404081 4.590829 3.377207 2.141640 1.084306 13 C 3.496682 2.897979 2.532675 1.505299 2.525426 14 H 4.560618 3.970792 3.430504 2.149311 2.618038 15 H 3.541225 2.819492 2.838411 2.161006 3.278166 16 H 3.077862 2.938085 2.866947 2.150456 3.218861 17 O 1.216433 2.273594 2.826457 3.453524 4.546122 18 C 1.518145 2.444867 3.805033 4.695463 6.012048 19 H 2.132920 3.137327 4.382785 5.424675 6.657197 20 H 2.133262 3.180099 4.485673 5.139570 6.489060 21 H 2.198530 2.559719 3.989818 4.903816 6.235347 22 H 2.045164 1.008628 2.098069 3.105331 4.311749 6 7 8 9 10 6 C 0.000000 7 C 1.389421 0.000000 8 C 2.398831 1.389459 0.000000 9 H 3.386447 2.152570 1.083696 0.000000 10 H 2.152628 1.083153 2.147675 2.482430 0.000000 11 H 1.083578 2.149195 3.384345 4.288199 2.485027 12 H 2.143664 3.386522 3.849482 4.933018 4.285156 13 C 3.811409 4.319998 3.813014 4.670233 5.403118 14 H 4.006621 4.813665 4.577567 5.528217 5.877403 15 H 4.478441 4.838343 4.164417 4.898449 5.902698 16 H 4.423495 4.810262 4.170364 4.917304 5.871409 17 O 5.059572 4.659492 3.585330 3.715926 5.445471 18 C 6.539962 5.934855 4.585738 4.369808 6.667681 19 H 7.013453 6.246642 4.898142 4.473496 6.845887 20 H 7.176626 6.722459 5.425902 5.331261 7.521867 21 H 6.757706 6.127904 4.757493 4.502576 6.849623 22 H 4.736306 4.152430 2.862095 2.864629 4.935794 11 12 13 14 15 11 H 0.000000 12 H 2.464102 0.000000 13 C 4.671052 2.716389 0.000000 14 H 4.672504 2.350495 1.090438 0.000000 15 H 5.372686 3.517546 1.092784 1.768254 0.000000 16 H 5.302624 3.435962 1.092727 1.768876 1.759052 17 O 6.053579 5.284169 3.625406 4.571992 3.989153 18 C 7.615728 6.803499 4.640537 5.700817 4.403809 19 H 8.068105 7.516600 5.551400 6.618037 5.408473 20 H 8.241281 7.162251 4.784325 5.768667 4.536865 21 H 7.840086 7.033767 4.838075 5.895316 4.375716 22 H 5.801813 5.184343 3.487486 4.527818 3.115986 16 17 18 19 20 16 H 0.000000 17 O 2.969373 0.000000 18 C 4.189857 2.395539 0.000000 19 H 5.070566 2.730601 1.091361 0.000000 20 H 4.158152 2.677609 1.090394 1.759294 0.000000 21 H 4.591242 3.299854 1.091171 1.777400 1.777574 22 H 3.681477 3.145381 2.540640 3.230643 3.370091 21 22 21 H 0.000000 22 H 2.219022 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1698169 0.7514823 0.6307104 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.1995244975 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.07D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.001703 0.001074 -0.001806 Rot= 1.000000 0.000038 0.000119 0.000110 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(RB3LYP) = -479.725045745 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001045963 0.001337835 -0.001054403 2 7 -0.002126474 -0.001345148 0.001954385 3 6 0.002123214 -0.001391894 -0.001588525 4 6 -0.001039723 0.001403947 0.000707444 5 6 -0.000000530 -0.000001723 0.000001355 6 6 0.000001572 0.000000145 0.000000838 7 6 -0.000001330 0.000002057 0.000000275 8 6 -0.000002534 -0.000000467 -0.000007141 9 1 -0.000000250 -0.000001212 0.000002548 10 1 -0.000000393 -0.000000897 -0.000000303 11 1 -0.000001062 -0.000001256 0.000000612 12 1 -0.000000188 -0.000000303 -0.000000063 13 6 -0.000003995 0.000000134 -0.000001546 14 1 0.000001346 -0.000000525 -0.000000202 15 1 0.000003817 -0.000000243 -0.000000264 16 1 0.000001021 -0.000000201 0.000001757 17 8 -0.000001140 -0.000004108 -0.000002613 18 6 0.000000057 0.000005607 0.000002510 19 1 0.000000100 -0.000000194 -0.000000974 20 1 0.000000009 -0.000000066 -0.000001200 21 1 0.000000699 -0.000000221 -0.000000342 22 1 -0.000000179 -0.000001268 -0.000014147 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126474 RMS 0.000635661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001956673 RMS 0.000288215 Search for a local minimum. Step number 11 out of a maximum of 112 on scan point 31 out of 41 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 DE= -8.40D-08 DEPred=-8.98D-08 R= 9.35D-01 Trust test= 9.35D-01 RLast= 1.72D-02 DXMaxT set to 2.52D-01 ITU= 0 -1 1 -1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00015 0.00116 0.00173 0.01558 0.01660 Eigenvalues --- 0.01876 0.01922 0.02082 0.02197 0.02269 Eigenvalues --- 0.02317 0.02464 0.02584 0.04297 0.05936 Eigenvalues --- 0.06089 0.06370 0.06838 0.11702 0.12234 Eigenvalues --- 0.14120 0.14586 0.15065 0.15259 0.15552 Eigenvalues --- 0.15773 0.15810 0.16075 0.16424 0.17783 Eigenvalues --- 0.20638 0.21073 0.22183 0.22996 0.23432 Eigenvalues --- 0.24044 0.25660 0.30726 0.32703 0.32827 Eigenvalues --- 0.33115 0.34237 0.34305 0.34633 0.34724 Eigenvalues --- 0.35370 0.35488 0.35615 0.35716 0.36306 Eigenvalues --- 0.38050 0.42392 0.42810 0.45836 0.46826 Eigenvalues --- 0.47163 0.47730 0.48713 0.891871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.21511017D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71103 0.46508 -0.17611 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00090241 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59510 0.00003 -0.00004 0.00002 -0.00002 2.59507 R2 2.29873 -0.00000 0.00000 0.00000 0.00000 2.29873 R3 2.86888 -0.00000 0.00001 -0.00001 0.00000 2.86888 R4 2.71210 0.00001 -0.00002 0.00001 -0.00001 2.71209 R5 1.90603 0.00001 -0.00001 0.00000 -0.00001 1.90603 R6 2.64665 -0.00001 0.00002 -0.00001 0.00001 2.64666 R7 2.62914 -0.00001 -0.00001 -0.00000 -0.00001 2.62913 R8 2.63763 0.00000 -0.00001 0.00000 -0.00000 2.63763 R9 2.84460 0.00000 0.00001 0.00001 0.00002 2.84462 R10 2.62724 0.00001 0.00000 -0.00000 0.00000 2.62724 R11 2.04904 0.00000 0.00000 -0.00000 0.00000 2.04904 R12 2.62563 0.00001 -0.00000 0.00000 -0.00000 2.62563 R13 2.04767 -0.00000 0.00000 -0.00000 0.00000 2.04767 R14 2.62570 0.00000 -0.00000 0.00000 0.00000 2.62570 R15 2.04686 0.00000 -0.00000 0.00000 -0.00000 2.04686 R16 2.04789 0.00000 -0.00001 0.00000 -0.00001 2.04788 R17 2.06063 0.00000 -0.00000 0.00000 -0.00000 2.06063 R18 2.06506 0.00000 0.00002 -0.00001 0.00002 2.06508 R19 2.06495 -0.00000 -0.00001 -0.00000 -0.00001 2.06495 R20 2.06237 0.00000 -0.00001 -0.00000 -0.00001 2.06237 R21 2.06055 0.00000 0.00001 -0.00000 0.00000 2.06055 R22 2.06202 0.00000 -0.00000 0.00001 0.00000 2.06202 A1 2.14107 0.00000 0.00003 -0.00001 0.00002 2.14109 A2 2.01365 0.00000 -0.00003 0.00002 -0.00001 2.01364 A3 2.12831 -0.00000 0.00000 -0.00001 -0.00001 2.12830 A4 2.14980 0.00010 0.00027 -0.00002 0.00025 2.15005 A5 2.05091 0.00024 0.00020 0.00002 0.00022 2.05113 A6 2.04609 -0.00007 0.00038 -0.00000 0.00038 2.04647 A7 2.09263 0.00000 0.00004 0.00001 0.00005 2.09268 A8 2.07983 -0.00000 -0.00003 -0.00002 -0.00004 2.07978 A9 2.10996 0.00003 -0.00001 0.00001 0.00000 2.10997 A10 2.05522 -0.00001 0.00001 -0.00000 0.00001 2.05523 A11 2.11609 0.00001 0.00001 0.00001 0.00001 2.11610 A12 2.11169 0.00000 -0.00001 -0.00000 -0.00002 2.11167 A13 2.12158 -0.00000 -0.00001 0.00000 -0.00001 2.12157 A14 2.07515 -0.00000 0.00001 -0.00000 0.00001 2.07515 A15 2.08646 0.00000 0.00000 0.00000 0.00001 2.08646 A16 2.09381 0.00000 0.00001 -0.00000 0.00000 2.09381 A17 2.09158 -0.00000 -0.00001 0.00001 0.00000 2.09158 A18 2.09780 -0.00000 0.00001 -0.00001 -0.00000 2.09779 A19 2.08329 0.00000 0.00000 0.00000 0.00000 2.08330 A20 2.10407 -0.00000 0.00000 -0.00001 -0.00001 2.10406 A21 2.09581 0.00000 -0.00000 0.00000 0.00000 2.09581 A22 2.10249 -0.00001 0.00000 -0.00001 -0.00001 2.10248 A23 2.07750 0.00001 -0.00004 0.00002 -0.00002 2.07748 A24 2.10316 0.00000 0.00004 -0.00001 0.00003 2.10319 A25 1.93343 -0.00000 -0.00001 -0.00001 -0.00002 1.93342 A26 1.94738 0.00000 0.00003 0.00000 0.00004 1.94741 A27 1.93261 -0.00000 0.00005 -0.00001 0.00004 1.93265 A28 1.88806 -0.00000 -0.00006 -0.00001 -0.00007 1.88799 A29 1.88911 0.00000 -0.00001 -0.00001 -0.00001 1.88909 A30 1.87091 0.00000 -0.00001 0.00004 0.00002 1.87094 A31 1.89434 0.00000 -0.00001 0.00000 -0.00000 1.89434 A32 1.89577 0.00000 0.00000 0.00001 0.00001 1.89578 A33 1.98655 -0.00000 -0.00000 0.00001 0.00001 1.98656 A34 1.87596 -0.00000 -0.00001 0.00001 0.00000 1.87597 A35 1.90330 -0.00000 -0.00000 -0.00002 -0.00002 1.90328 A36 1.90482 -0.00000 0.00001 -0.00001 0.00000 1.90482 D1 0.16039 -0.00053 -0.00158 -0.00005 -0.00163 0.15876 D2 3.00712 0.00053 0.00191 -0.00008 0.00183 3.00895 D3 -2.99988 -0.00053 -0.00134 -0.00005 -0.00139 -3.00128 D4 -0.15316 0.00053 0.00215 -0.00008 0.00207 -0.15109 D5 2.06258 -0.00000 0.00011 0.00008 0.00019 2.06276 D6 -2.18598 -0.00000 0.00010 0.00009 0.00019 -2.18579 D7 -0.06021 -0.00000 0.00012 0.00009 0.00021 -0.06000 D8 -1.09755 -0.00000 0.00035 0.00007 0.00042 -1.09712 D9 0.93708 0.00000 0.00034 0.00009 0.00043 0.93751 D10 3.06285 0.00000 0.00036 0.00008 0.00044 3.06330 D11 -1.57079 0.00196 -0.00000 0.00000 -0.00000 -1.57080 D12 1.61246 0.00130 -0.00027 0.00000 -0.00027 1.61219 D13 1.86491 0.00086 -0.00346 0.00003 -0.00343 1.86148 D14 -1.23502 0.00020 -0.00373 0.00003 -0.00369 -1.23872 D15 -3.10291 -0.00036 -0.00012 -0.00003 -0.00016 -3.10306 D16 0.05901 -0.00039 -0.00021 -0.00002 -0.00023 0.05878 D17 -0.00371 0.00030 0.00014 -0.00003 0.00011 -0.00360 D18 -3.12497 0.00028 0.00006 -0.00002 0.00004 -3.12494 D19 3.09886 0.00035 0.00019 0.00003 0.00022 3.09908 D20 -0.05172 0.00039 0.00023 -0.00000 0.00022 -0.05150 D21 -0.00065 -0.00031 -0.00008 0.00003 -0.00005 -0.00069 D22 3.13196 -0.00027 -0.00004 -0.00001 -0.00005 3.13191 D23 0.00626 -0.00012 -0.00012 0.00001 -0.00010 0.00615 D24 -3.13664 -0.00008 -0.00004 0.00001 -0.00003 -3.13667 D25 3.12757 -0.00009 -0.00003 0.00001 -0.00003 3.12755 D26 -0.01532 -0.00005 0.00004 0.00000 0.00004 -0.01528 D27 -3.08952 0.00001 -0.00069 -0.00007 -0.00076 -3.09029 D28 -0.98488 0.00001 -0.00075 -0.00009 -0.00084 -0.98572 D29 1.09753 0.00001 -0.00071 -0.00005 -0.00076 1.09677 D30 0.07305 -0.00001 -0.00078 -0.00006 -0.00084 0.07221 D31 2.17770 -0.00001 -0.00084 -0.00008 -0.00092 2.17678 D32 -2.02307 -0.00001 -0.00080 -0.00004 -0.00084 -2.02391 D33 -0.00442 -0.00006 0.00002 0.00000 0.00003 -0.00440 D34 3.13950 0.00002 0.00004 0.00000 0.00005 3.13955 D35 3.13848 -0.00010 -0.00005 0.00000 -0.00005 3.13843 D36 -0.00078 -0.00002 -0.00003 0.00001 -0.00002 -0.00080 D37 -0.00012 0.00006 0.00004 -0.00000 0.00004 -0.00008 D38 -3.13577 0.00010 0.00004 -0.00002 0.00001 -3.13575 D39 3.13913 -0.00002 0.00002 -0.00000 0.00002 3.13915 D40 0.00348 0.00002 0.00002 -0.00003 -0.00001 0.00347 D41 0.00261 0.00012 -0.00001 -0.00002 -0.00003 0.00257 D42 -3.12987 0.00008 -0.00005 0.00002 -0.00003 -3.12990 D43 3.13828 0.00008 -0.00001 0.00000 -0.00000 3.13828 D44 0.00581 0.00004 -0.00005 0.00004 -0.00000 0.00581 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003010 0.001800 NO RMS Displacement 0.000903 0.001200 YES Predicted change in Energy=-2.398651D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621668 0.255591 0.618147 2 7 0 0.491566 -0.535248 0.763423 3 6 0 1.406045 -0.410265 1.862437 4 6 0 2.504085 0.453353 1.762309 5 6 0 3.390718 0.505044 2.839060 6 6 0 3.203330 -0.275749 3.974011 7 6 0 2.109976 -1.129129 4.056543 8 6 0 1.212757 -1.191344 2.997427 9 1 0 0.347863 -1.842431 3.046707 10 1 0 1.951825 -1.737689 4.938509 11 1 0 3.910197 -0.214887 4.793020 12 1 0 4.244711 1.170842 2.783125 13 6 0 2.709377 1.317649 0.547074 14 1 0 3.639495 1.881310 0.625953 15 1 0 2.748582 0.721634 -0.368035 16 1 0 1.887186 2.028562 0.434623 17 8 0 -0.833263 1.226895 1.319226 18 6 0 -1.566182 -0.149588 -0.499211 19 1 0 -2.532689 -0.404609 -0.061160 20 1 0 -1.719476 0.708784 -1.153935 21 1 0 -1.210440 -0.993253 -1.092789 22 1 0 0.533092 -1.385473 0.222388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373252 0.000000 3 C 2.470474 1.435174 0.000000 4 C 3.334449 2.454656 1.400554 0.000000 5 C 4.592812 3.714238 2.393848 1.395773 0.000000 6 C 5.116127 4.210568 2.776161 2.431493 1.390275 7 C 4.604552 3.717067 2.413791 2.814796 2.406883 8 C 3.334623 2.437489 1.391276 2.428594 2.765199 9 H 3.352551 2.634913 2.138539 3.401411 3.848730 10 H 5.409395 4.583619 3.394429 3.897935 3.392337 11 H 6.179702 5.294084 3.859698 3.407184 2.146187 12 H 5.404300 4.590865 3.377216 2.141643 1.084306 13 C 3.496982 2.898055 2.532694 1.505307 2.525421 14 H 4.560760 3.970908 3.430525 2.149308 2.617984 15 H 3.542363 2.820296 2.838767 2.161046 3.277912 16 H 3.077573 2.937514 2.866710 2.150488 3.219166 17 O 1.216436 2.273596 2.826636 3.454357 4.546755 18 C 1.518145 2.444852 3.805189 4.695219 6.011943 19 H 2.132915 3.137375 4.383365 5.424964 6.657740 20 H 2.133270 3.180029 4.485494 5.138890 6.488421 21 H 2.198538 2.559710 3.989891 4.903259 6.234981 22 H 2.045284 1.008626 2.098294 3.104424 4.311271 6 7 8 9 10 6 C 0.000000 7 C 1.389421 0.000000 8 C 2.398835 1.389460 0.000000 9 H 3.386455 2.152582 1.083690 0.000000 10 H 2.152624 1.083153 2.147676 2.482454 0.000000 11 H 1.083578 2.149193 3.384346 4.288208 2.485017 12 H 2.143668 3.386526 3.849493 4.933023 4.285156 13 C 3.811404 4.319997 3.813024 4.670227 5.403117 14 H 4.006574 4.813639 4.577570 5.528213 5.877373 15 H 4.478273 4.838391 4.164682 4.898810 5.902753 16 H 4.423726 4.810296 4.170206 4.917020 5.871440 17 O 5.059635 4.659014 3.584751 3.714838 5.444693 18 C 6.540174 5.935363 4.586310 4.370678 6.668376 19 H 7.014352 6.247780 4.899212 4.474791 6.847238 20 H 7.176291 6.722478 5.426075 5.331790 7.522071 21 H 6.757858 6.128560 4.758256 4.503870 6.850596 22 H 4.736701 4.153676 2.863647 2.867037 4.937475 11 12 13 14 15 11 H 0.000000 12 H 2.464107 0.000000 13 C 4.671048 2.716381 0.000000 14 H 4.672448 2.350413 1.090438 0.000000 15 H 5.372421 3.517101 1.092792 1.768215 0.000000 16 H 5.302948 3.436432 1.092722 1.768863 1.759070 17 O 6.053626 5.285070 3.626949 4.573232 3.991460 18 C 7.615950 6.803216 4.639817 5.699966 4.403796 19 H 8.069067 7.516992 5.551161 6.617659 5.408736 20 H 8.240914 7.161388 4.783188 5.767269 4.536668 21 H 7.840250 7.033114 4.836774 5.893985 4.374924 22 H 5.802223 5.183458 3.485471 4.525978 3.113983 16 17 18 19 20 16 H 0.000000 17 O 2.970864 0.000000 18 C 4.188333 2.395535 0.000000 19 H 5.069657 2.730444 1.091358 0.000000 20 H 4.156122 2.677749 1.090397 1.759294 0.000000 21 H 4.589079 3.299870 1.091173 1.777387 1.777579 22 H 3.678893 3.145544 2.540682 3.231332 3.369605 21 22 21 H 0.000000 22 H 2.218880 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1698090 0.7514262 0.6306910 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.1916167694 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.07D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000649 -0.000391 0.000691 Rot= 1.000000 -0.000014 -0.000046 -0.000039 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725045769 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001061937 0.001306975 -0.001035188 2 7 -0.002123778 -0.001312651 0.001913958 3 6 0.002094642 -0.001387839 -0.001580944 4 6 -0.001033254 0.001394110 0.000700723 5 6 -0.000000231 -0.000000627 0.000001053 6 6 0.000000169 -0.000000522 0.000000194 7 6 -0.000000316 0.000000548 0.000000465 8 6 -0.000001851 -0.000000859 -0.000003011 9 1 -0.000000491 0.000000055 0.000001002 10 1 -0.000000521 -0.000000767 -0.000000152 11 1 -0.000000780 -0.000000722 0.000000527 12 1 -0.000000156 -0.000000428 0.000000262 13 6 -0.000002158 -0.000000400 -0.000001389 14 1 0.000000933 -0.000000109 0.000000274 15 1 0.000001881 0.000000117 0.000000552 16 1 0.000000755 0.000000026 0.000001166 17 8 0.000000158 0.000001054 0.000000647 18 6 0.000000502 0.000003194 0.000001023 19 1 0.000000219 0.000000066 -0.000000718 20 1 0.000000588 0.000000103 -0.000000635 21 1 0.000000106 -0.000000038 -0.000000779 22 1 0.000001645 -0.000001286 0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123778 RMS 0.000629086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001940472 RMS 0.000285805 Search for a local minimum. Step number 12 out of a maximum of 112 on scan point 31 out of 41 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= -2.36D-08 DEPred=-2.40D-08 R= 9.84D-01 Trust test= 9.84D-01 RLast= 6.56D-03 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 -1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00015 0.00113 0.00177 0.01562 0.01661 Eigenvalues --- 0.01869 0.01923 0.02085 0.02197 0.02269 Eigenvalues --- 0.02314 0.02462 0.02584 0.04302 0.05945 Eigenvalues --- 0.06083 0.06326 0.06748 0.12150 0.12264 Eigenvalues --- 0.14336 0.14646 0.15055 0.15266 0.15582 Eigenvalues --- 0.15785 0.15799 0.16089 0.16408 0.17860 Eigenvalues --- 0.20637 0.21070 0.22154 0.22990 0.23401 Eigenvalues --- 0.24075 0.25573 0.30690 0.32710 0.32843 Eigenvalues --- 0.33144 0.34237 0.34306 0.34632 0.34719 Eigenvalues --- 0.35361 0.35499 0.35615 0.35735 0.36320 Eigenvalues --- 0.38075 0.42383 0.42878 0.45837 0.46811 Eigenvalues --- 0.47160 0.47721 0.48716 0.891371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.47845800D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01162 0.00112 -0.01274 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005914 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59507 0.00000 0.00000 0.00001 0.00001 2.59508 R2 2.29873 0.00000 0.00000 0.00000 0.00000 2.29873 R3 2.86888 -0.00000 -0.00000 -0.00000 -0.00000 2.86887 R4 2.71209 0.00000 0.00000 0.00000 0.00001 2.71209 R5 1.90603 0.00000 0.00000 0.00000 0.00000 1.90603 R6 2.64666 -0.00001 -0.00000 -0.00000 -0.00000 2.64666 R7 2.62913 -0.00001 0.00000 -0.00000 -0.00000 2.62913 R8 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R9 2.84462 0.00000 -0.00000 0.00000 0.00000 2.84462 R10 2.62724 0.00001 0.00000 0.00000 0.00000 2.62724 R11 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R12 2.62563 0.00001 0.00000 -0.00000 -0.00000 2.62562 R13 2.04767 -0.00000 -0.00000 -0.00000 -0.00000 2.04767 R14 2.62570 0.00000 0.00000 0.00000 0.00000 2.62570 R15 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R16 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R17 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R18 2.06508 -0.00000 -0.00000 0.00000 0.00000 2.06508 R19 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R20 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.06055 -0.00000 -0.00000 0.00000 0.00000 2.06055 R22 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A1 2.14109 -0.00000 -0.00000 -0.00000 -0.00000 2.14108 A2 2.01364 0.00000 0.00000 0.00000 0.00000 2.01364 A3 2.12830 -0.00000 -0.00000 0.00000 0.00000 2.12831 A4 2.15005 0.00008 -0.00001 -0.00001 -0.00001 2.15004 A5 2.05113 0.00025 -0.00001 0.00001 0.00000 2.05113 A6 2.04647 -0.00008 -0.00001 -0.00002 -0.00002 2.04645 A7 2.09268 -0.00000 -0.00000 -0.00000 -0.00000 2.09268 A8 2.07978 -0.00000 0.00000 -0.00000 -0.00000 2.07978 A9 2.10997 0.00003 0.00000 0.00000 0.00000 2.10997 A10 2.05523 -0.00001 -0.00000 -0.00000 -0.00000 2.05523 A11 2.11610 0.00001 -0.00000 0.00000 -0.00000 2.11610 A12 2.11167 0.00001 0.00000 0.00000 0.00000 2.11167 A13 2.12157 -0.00000 0.00000 0.00000 0.00000 2.12157 A14 2.07515 0.00000 -0.00000 -0.00000 -0.00000 2.07515 A15 2.08646 0.00000 0.00000 0.00000 0.00000 2.08646 A16 2.09381 0.00000 -0.00000 -0.00000 -0.00000 2.09381 A17 2.09158 -0.00000 0.00000 0.00000 0.00000 2.09158 A18 2.09779 -0.00000 -0.00000 -0.00000 -0.00000 2.09779 A19 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A20 2.10406 0.00000 -0.00000 -0.00000 -0.00000 2.10406 A21 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A22 2.10248 -0.00001 -0.00000 -0.00000 -0.00000 2.10248 A23 2.07748 0.00001 0.00000 0.00001 0.00001 2.07748 A24 2.10319 0.00001 -0.00000 -0.00001 -0.00001 2.10318 A25 1.93342 -0.00000 -0.00000 -0.00000 -0.00000 1.93341 A26 1.94741 0.00000 -0.00000 0.00000 0.00000 1.94741 A27 1.93265 -0.00000 -0.00000 0.00000 -0.00000 1.93265 A28 1.88799 -0.00000 0.00000 -0.00001 -0.00001 1.88798 A29 1.88909 0.00000 0.00000 -0.00000 -0.00000 1.88909 A30 1.87094 0.00000 0.00000 0.00001 0.00001 1.87095 A31 1.89434 0.00000 0.00000 0.00000 0.00000 1.89434 A32 1.89578 0.00000 0.00000 0.00000 0.00000 1.89579 A33 1.98656 0.00000 -0.00000 -0.00000 -0.00000 1.98656 A34 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A35 1.90328 -0.00000 -0.00000 -0.00000 -0.00000 1.90328 A36 1.90482 -0.00000 -0.00000 -0.00001 -0.00001 1.90482 D1 0.15876 -0.00052 0.00004 0.00002 0.00006 0.15882 D2 3.00895 0.00052 -0.00004 -0.00004 -0.00008 3.00887 D3 -3.00128 -0.00052 0.00003 0.00001 0.00004 -3.00124 D4 -0.15109 0.00052 -0.00005 -0.00005 -0.00010 -0.15118 D5 2.06276 -0.00000 -0.00001 0.00012 0.00011 2.06288 D6 -2.18579 0.00000 -0.00001 0.00013 0.00012 -2.18567 D7 -0.06000 0.00000 -0.00001 0.00012 0.00011 -0.05989 D8 -1.09712 -0.00000 -0.00001 0.00011 0.00010 -1.09703 D9 0.93751 0.00000 -0.00001 0.00012 0.00010 0.93761 D10 3.06330 0.00000 -0.00001 0.00011 0.00010 3.06339 D11 -1.57080 0.00194 0.00000 0.00000 0.00000 -1.57080 D12 1.61219 0.00129 0.00001 0.00001 0.00001 1.61221 D13 1.86148 0.00086 0.00008 0.00005 0.00013 1.86161 D14 -1.23872 0.00021 0.00008 0.00006 0.00015 -1.23857 D15 -3.10306 -0.00036 0.00000 0.00000 0.00001 -3.10306 D16 0.05878 -0.00038 0.00000 -0.00000 0.00000 0.05879 D17 -0.00360 0.00030 -0.00000 -0.00000 -0.00001 -0.00360 D18 -3.12494 0.00028 -0.00000 -0.00001 -0.00001 -3.12494 D19 3.09908 0.00035 -0.00000 -0.00000 -0.00001 3.09907 D20 -0.05150 0.00039 -0.00001 -0.00001 -0.00002 -0.05152 D21 -0.00069 -0.00031 0.00000 0.00000 0.00000 -0.00069 D22 3.13191 -0.00027 0.00000 -0.00001 -0.00000 3.13191 D23 0.00615 -0.00012 0.00000 0.00001 0.00001 0.00616 D24 -3.13667 -0.00007 0.00000 0.00000 0.00000 -3.13666 D25 3.12755 -0.00009 0.00000 0.00001 0.00001 3.12756 D26 -0.01528 -0.00005 -0.00000 0.00001 0.00001 -0.01527 D27 -3.09029 0.00001 0.00001 -0.00008 -0.00007 -3.09036 D28 -0.98572 0.00001 0.00001 -0.00009 -0.00008 -0.98580 D29 1.09677 0.00001 0.00001 -0.00008 -0.00007 1.09670 D30 0.07221 -0.00001 0.00001 -0.00008 -0.00008 0.07214 D31 2.17678 -0.00001 0.00001 -0.00009 -0.00009 2.17670 D32 -2.02391 -0.00001 0.00001 -0.00008 -0.00007 -2.02399 D33 -0.00440 -0.00006 -0.00000 -0.00000 -0.00000 -0.00440 D34 3.13955 0.00002 -0.00000 -0.00000 -0.00000 3.13955 D35 3.13843 -0.00010 0.00000 -0.00000 -0.00000 3.13843 D36 -0.00080 -0.00002 0.00000 0.00000 0.00000 -0.00080 D37 -0.00008 0.00006 -0.00000 0.00000 -0.00000 -0.00008 D38 -3.13575 0.00010 -0.00000 -0.00000 -0.00000 -3.13576 D39 3.13915 -0.00002 -0.00000 -0.00000 -0.00000 3.13915 D40 0.00347 0.00002 -0.00000 -0.00001 -0.00001 0.00347 D41 0.00257 0.00012 0.00000 0.00000 0.00000 0.00257 D42 -3.12990 0.00008 0.00000 0.00001 0.00001 -3.12989 D43 3.13828 0.00008 -0.00000 0.00000 0.00000 3.13828 D44 0.00581 0.00004 0.00000 0.00001 0.00001 0.00582 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-2.108892D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3733 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2164 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5181 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4352 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4006 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3913 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3903 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3894 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0836 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3895 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0904 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0928 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0927 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0914 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0904 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 122.6753 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.3731 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.9429 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1889 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 117.5212 -DE/DX = 0.0003 ! ! A6 A(3,2,22) 117.2543 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 119.9017 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.1629 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.8921 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.7559 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.2439 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.9898 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5568 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.8976 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5455 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.9666 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.8385 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.1947 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.3642 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.5537 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0812 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.4634 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.0306 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.504 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.7765 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.5785 -DE/DX = 0.0 ! ! A27 A(4,13,16) 110.7327 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1738 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2369 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.1967 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5375 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.6203 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.8217 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4849 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.0502 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.1384 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 9.0963 -DE/DX = -0.0005 ! ! D2 D(17,1,2,22) 172.4001 -DE/DX = 0.0005 ! ! D3 D(18,1,2,3) -171.9604 -DE/DX = -0.0005 ! ! D4 D(18,1,2,22) -8.6567 -DE/DX = 0.0005 ! ! D5 D(2,1,18,19) 118.1876 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -125.2365 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -3.4378 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -62.8606 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 53.7152 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 175.5139 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -90.0 -DE/DX = 0.0019 ! ! D12 D(1,2,3,8) 92.3719 -DE/DX = 0.0013 ! ! D13 D(22,2,3,4) 106.6548 -DE/DX = 0.0009 ! ! D14 D(22,2,3,8) -70.9733 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -177.7924 -DE/DX = -0.0004 ! ! D16 D(2,3,4,13) 3.3681 -DE/DX = -0.0004 ! ! D17 D(8,3,4,5) -0.2061 -DE/DX = 0.0003 ! ! D18 D(8,3,4,13) -179.0456 -DE/DX = 0.0003 ! ! D19 D(2,3,8,7) 177.5641 -DE/DX = 0.0003 ! ! D20 D(2,3,8,9) -2.9508 -DE/DX = 0.0004 ! ! D21 D(4,3,8,7) -0.0398 -DE/DX = -0.0003 ! ! D22 D(4,3,8,9) 179.4453 -DE/DX = -0.0003 ! ! D23 D(3,4,5,6) 0.3526 -DE/DX = -0.0001 ! ! D24 D(3,4,5,12) -179.7179 -DE/DX = -0.0001 ! ! D25 D(13,4,5,6) 179.1952 -DE/DX = -0.0001 ! ! D26 D(13,4,5,12) -0.8753 -DE/DX = -0.0001 ! ! D27 D(3,4,13,14) -177.0604 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -56.4775 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 62.8404 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 4.1375 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 124.7205 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -115.9617 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.252 -DE/DX = -0.0001 ! ! D34 D(4,5,6,11) 179.883 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 179.8189 -DE/DX = -0.0001 ! ! D36 D(12,5,6,11) -0.0461 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.0044 -DE/DX = 0.0001 ! ! D38 D(5,6,7,10) -179.6654 -DE/DX = 0.0001 ! ! D39 D(11,6,7,8) 179.8601 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.1991 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.1475 -DE/DX = 0.0001 ! ! D42 D(6,7,8,9) -179.3299 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) 179.8102 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) 0.3327 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03024803 RMS(Int)= 0.01152704 Iteration 2 RMS(Cart)= 0.00057401 RMS(Int)= 0.01152034 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.01152034 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01152034 Iteration 1 RMS(Cart)= 0.01653568 RMS(Int)= 0.00632945 Iteration 2 RMS(Cart)= 0.00906558 RMS(Int)= 0.00707050 Iteration 3 RMS(Cart)= 0.00497815 RMS(Int)= 0.00799336 Iteration 4 RMS(Cart)= 0.00273638 RMS(Int)= 0.00860777 Iteration 5 RMS(Cart)= 0.00150501 RMS(Int)= 0.00897099 Iteration 6 RMS(Cart)= 0.00082803 RMS(Int)= 0.00917748 Iteration 7 RMS(Cart)= 0.00045566 RMS(Int)= 0.00929298 Iteration 8 RMS(Cart)= 0.00025077 RMS(Int)= 0.00935709 Iteration 9 RMS(Cart)= 0.00013802 RMS(Int)= 0.00939253 Iteration 10 RMS(Cart)= 0.00007596 RMS(Int)= 0.00941209 Iteration 11 RMS(Cart)= 0.00004181 RMS(Int)= 0.00942287 Iteration 12 RMS(Cart)= 0.00002301 RMS(Int)= 0.00942880 Iteration 13 RMS(Cart)= 0.00001267 RMS(Int)= 0.00943207 Iteration 14 RMS(Cart)= 0.00000697 RMS(Int)= 0.00943387 Iteration 15 RMS(Cart)= 0.00000384 RMS(Int)= 0.00943486 Iteration 16 RMS(Cart)= 0.00000211 RMS(Int)= 0.00943541 Iteration 17 RMS(Cart)= 0.00000116 RMS(Int)= 0.00943571 Iteration 18 RMS(Cart)= 0.00000064 RMS(Int)= 0.00943587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575985 0.273816 0.595394 2 7 0 0.471106 -0.592752 0.794466 3 6 0 1.410726 -0.465691 1.871870 4 6 0 2.475982 0.437398 1.766359 5 6 0 3.369169 0.516024 2.836070 6 6 0 3.213083 -0.268318 3.973475 7 6 0 2.141831 -1.148287 4.068266 8 6 0 1.238407 -1.237623 3.016350 9 1 0 0.386944 -1.905242 3.077446 10 1 0 2.003882 -1.754254 4.955415 11 1 0 3.923508 -0.184967 4.787438 12 1 0 4.201525 1.208230 2.773956 13 6 0 2.641266 1.312267 0.552527 14 1 0 3.551523 1.908237 0.626255 15 1 0 2.694474 0.720852 -0.364866 16 1 0 1.793587 1.994059 0.448728 17 8 0 -0.722253 1.289138 1.249748 18 6 0 -1.532951 -0.107670 -0.519731 19 1 0 -2.522736 -0.268258 -0.087958 20 1 0 -1.610153 0.730044 -1.213936 21 1 0 -1.234702 -1.002077 -1.069663 22 1 0 0.488855 -1.454924 0.271243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373670 0.000000 3 C 2.474527 1.435211 0.000000 4 C 3.272984 2.454651 1.400525 0.000000 5 C 4.543516 3.714338 2.393521 1.395797 0.000000 6 C 5.105132 4.210676 2.775642 2.431607 1.390411 7 C 4.633546 3.717218 2.413423 2.815108 2.407197 8 C 3.381936 2.437494 1.391189 2.428943 2.765489 9 H 3.440365 2.634713 2.138657 3.401616 3.848955 10 H 5.456974 4.583884 3.394184 3.898243 3.392609 11 H 6.166778 5.294261 3.859199 3.407285 2.146280 12 H 5.333279 4.591072 3.377030 2.141713 1.084354 13 C 3.380965 2.897798 2.532988 1.505358 2.525552 14 H 4.439438 3.971424 3.430758 2.149417 2.618166 15 H 3.437709 2.830719 2.838816 2.161065 3.277676 16 H 2.931828 2.925762 2.867453 2.150584 3.219698 17 O 1.216738 2.274400 2.831265 3.349785 4.455767 18 C 1.518164 2.445130 3.809616 4.647026 5.973373 19 H 2.133226 3.138002 4.399094 5.378068 6.624167 20 H 2.133383 3.180425 4.480814 5.065994 6.421994 21 H 2.198688 2.559747 3.992320 4.887155 6.225353 22 H 2.056089 1.008671 2.095336 3.124888 4.331187 6 7 8 9 10 6 C 0.000000 7 C 1.389573 0.000000 8 C 2.398956 1.389491 0.000000 9 H 3.386658 2.152751 1.083714 0.000000 10 H 2.152761 1.083171 2.147751 2.482751 0.000000 11 H 1.083599 2.149317 3.384466 4.288438 2.485124 12 H 2.143841 3.386850 3.849808 4.933239 4.285407 13 C 3.811575 4.320206 3.813185 4.670070 5.403261 14 H 4.006970 4.814251 4.578154 5.528609 5.877981 15 H 4.479800 4.842701 4.169937 4.906177 5.908338 16 H 4.422348 4.805900 4.164694 4.908498 5.865519 17 O 5.033014 4.699794 3.653709 3.843809 5.515979 18 C 6.537549 5.969642 4.632611 4.456113 6.722920 19 H 7.028147 6.309266 4.972181 4.600623 6.937872 20 H 7.153290 6.745900 5.466381 5.417480 7.569272 21 H 6.764203 6.149852 4.781972 4.543563 6.881553 22 H 4.747207 4.152558 2.853884 2.843932 4.932177 11 12 13 14 15 11 H 0.000000 12 H 2.464225 0.000000 13 C 4.671223 2.716611 0.000000 14 H 4.672828 2.350560 1.090497 0.000000 15 H 5.373758 3.515813 1.092801 1.768258 0.000000 16 H 5.301804 3.438369 1.092783 1.768961 1.759145 17 O 6.022569 5.154934 3.435100 4.363163 3.821512 18 C 7.612159 6.742714 4.537626 5.588295 4.310633 19 H 8.082727 7.455619 5.438309 6.491830 5.317358 20 H 8.214325 7.064527 4.640468 5.605118 4.387576 21 H 7.847321 7.015086 4.796960 5.852693 4.347832 22 H 5.814263 5.209595 3.517007 4.562545 3.162813 16 17 18 19 20 16 H 0.000000 17 O 2.732763 0.000000 18 C 4.052287 2.395697 0.000000 19 H 4.902729 2.730692 1.091737 0.000000 20 H 3.993448 2.677815 1.090708 1.759898 0.000000 21 H 4.522486 3.300294 1.091486 1.777995 1.778207 22 H 3.691789 3.155017 2.555080 3.256821 3.374267 21 22 21 H 0.000000 22 H 2.230191 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2033704 0.7552093 0.6348842 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.3661379776 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.08D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.027377 -0.003037 -0.012355 Rot= 0.999992 0.001931 0.001271 0.003297 Ang= 0.46 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725557208 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001681670 0.000115414 -0.001654404 2 7 0.000056338 -0.001704017 0.002285602 3 6 -0.001354386 0.002708543 -0.000316909 4 6 0.000000963 0.000796633 0.000066068 5 6 -0.000087831 -0.000179435 0.000021001 6 6 -0.000147256 0.000148390 0.000103289 7 6 0.000304099 -0.000151977 -0.000139476 8 6 0.000833759 -0.001357878 -0.000694400 9 1 -0.000014009 -0.000017339 0.000004362 10 1 -0.000030032 0.000035093 0.000000361 11 1 0.000000532 -0.000034599 -0.000017843 12 1 -0.000063145 -0.000005560 -0.000001772 13 6 0.000193194 0.000178070 0.000002964 14 1 0.000070189 -0.000151103 -0.000028537 15 1 0.000110303 -0.000189486 -0.000056997 16 1 0.000104199 -0.000104581 0.000358529 17 8 -0.000000639 -0.000419504 -0.000011899 18 6 -0.000183021 -0.000257950 0.000143731 19 1 0.000225945 0.000031197 -0.000136538 20 1 0.000036158 -0.000122658 0.000133857 21 1 -0.000086438 0.000162365 0.000162096 22 1 -0.001650591 0.000520384 -0.000223084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708543 RMS 0.000681848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001654420 RMS 0.000423232 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 32 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00015 0.00113 0.00178 0.01561 0.01661 Eigenvalues --- 0.01863 0.01923 0.02081 0.02197 0.02269 Eigenvalues --- 0.02314 0.02462 0.02584 0.04302 0.05946 Eigenvalues --- 0.06083 0.06325 0.06748 0.12173 0.12276 Eigenvalues --- 0.14344 0.14666 0.15055 0.15268 0.15583 Eigenvalues --- 0.15787 0.15798 0.16090 0.16409 0.17862 Eigenvalues --- 0.20654 0.21065 0.22157 0.22991 0.23401 Eigenvalues --- 0.24083 0.25570 0.30695 0.32713 0.32844 Eigenvalues --- 0.33146 0.34237 0.34306 0.34632 0.34720 Eigenvalues --- 0.35362 0.35499 0.35615 0.35735 0.36320 Eigenvalues --- 0.38080 0.42384 0.42883 0.45831 0.46808 Eigenvalues --- 0.47160 0.47722 0.48719 0.891391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.72697358D-04 EMin= 1.53010909D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06081914 RMS(Int)= 0.00580195 Iteration 2 RMS(Cart)= 0.00809844 RMS(Int)= 0.00096607 Iteration 3 RMS(Cart)= 0.00011307 RMS(Int)= 0.00096242 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00096242 Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000561 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000604 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000629 Iteration 6 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59586 -0.00139 0.00000 0.00353 0.00353 2.59939 R2 2.29930 -0.00036 0.00000 -0.00123 -0.00123 2.29808 R3 2.86891 -0.00017 0.00000 0.00016 0.00016 2.86907 R4 2.71216 -0.00043 0.00000 -0.00052 -0.00052 2.71164 R5 1.90611 -0.00036 0.00000 0.00083 0.00083 1.90694 R6 2.64661 0.00062 0.00000 -0.00003 0.00003 2.64664 R7 2.62897 0.00014 0.00000 0.00176 0.00183 2.63080 R8 2.63767 -0.00003 0.00000 0.00024 0.00023 2.63790 R9 2.84471 -0.00032 0.00000 -0.00168 -0.00168 2.84304 R10 2.62750 -0.00011 0.00000 -0.00031 -0.00038 2.62712 R11 2.04913 -0.00005 0.00000 -0.00019 -0.00019 2.04894 R12 2.62591 -0.00022 0.00000 -0.00052 -0.00058 2.62533 R13 2.04771 -0.00002 0.00000 -0.00012 -0.00012 2.04758 R14 2.62576 -0.00003 0.00000 -0.00019 -0.00018 2.62558 R15 2.04690 -0.00002 0.00000 0.00009 0.00009 2.04699 R16 2.04792 0.00002 0.00000 0.00085 0.00085 2.04877 R17 2.06074 -0.00003 0.00000 -0.00016 -0.00016 2.06058 R18 2.06509 0.00016 0.00000 0.00012 0.00012 2.06521 R19 2.06506 -0.00018 0.00000 -0.00039 -0.00039 2.06467 R20 2.06308 -0.00026 0.00000 -0.00069 -0.00069 2.06239 R21 2.06114 -0.00018 0.00000 -0.00058 -0.00058 2.06056 R22 2.06261 -0.00024 0.00000 -0.00098 -0.00098 2.06163 A1 2.14136 -0.00004 0.00000 -0.00106 -0.00108 2.14029 A2 2.01353 -0.00013 0.00000 -0.00002 -0.00003 2.01350 A3 2.12814 0.00016 0.00000 0.00094 0.00093 2.12907 A4 2.15554 0.00063 0.00000 -0.00287 -0.00818 2.14736 A5 2.06856 -0.00165 0.00000 -0.02354 -0.02893 2.03962 A6 2.04155 0.00112 0.00000 -0.00739 -0.01311 2.02844 A7 2.09266 0.00134 0.00000 0.00337 0.00260 2.09526 A8 2.07985 -0.00109 0.00000 -0.00241 -0.00317 2.07668 A9 2.11062 -0.00024 0.00000 -0.00029 -0.00080 2.10981 A10 2.05478 -0.00017 0.00000 -0.00137 -0.00128 2.05350 A11 2.11649 0.00058 0.00000 0.00087 0.00083 2.11732 A12 2.11176 -0.00041 0.00000 0.00050 0.00046 2.11222 A13 2.12153 0.00024 0.00000 0.00239 0.00234 2.12387 A14 2.07517 -0.00014 0.00000 -0.00165 -0.00164 2.07353 A15 2.08648 -0.00010 0.00000 -0.00073 -0.00072 2.08576 A16 2.09391 -0.00002 0.00000 -0.00092 -0.00102 2.09289 A17 2.09150 0.00002 0.00000 0.00020 0.00023 2.09173 A18 2.09774 -0.00001 0.00000 0.00080 0.00083 2.09857 A19 2.08324 0.00003 0.00000 -0.00029 -0.00030 2.08295 A20 2.10404 -0.00001 0.00000 0.00075 0.00075 2.10479 A21 2.09587 -0.00003 0.00000 -0.00046 -0.00045 2.09542 A22 2.10202 0.00016 0.00000 0.00111 0.00122 2.10324 A23 2.07776 -0.00008 0.00000 0.00155 0.00149 2.07925 A24 2.10339 -0.00009 0.00000 -0.00267 -0.00273 2.10066 A25 1.93344 -0.00002 0.00000 0.00023 0.00023 1.93367 A26 1.94737 -0.00008 0.00000 -0.00372 -0.00372 1.94365 A27 1.93266 -0.00035 0.00000 -0.00253 -0.00254 1.93012 A28 1.88797 -0.00000 0.00000 0.00121 0.00120 1.88918 A29 1.88909 0.00017 0.00000 0.00263 0.00263 1.89172 A30 1.87096 0.00031 0.00000 0.00250 0.00250 1.87346 A31 1.89436 0.00005 0.00000 -0.00048 -0.00048 1.89387 A32 1.89560 -0.00005 0.00000 0.00014 0.00014 1.89574 A33 1.98641 -0.00002 0.00000 -0.00136 -0.00136 1.98505 A34 1.87604 0.00000 0.00000 0.00008 0.00008 1.87611 A35 1.90335 -0.00003 0.00000 0.00147 0.00147 1.90482 A36 1.90501 0.00004 0.00000 0.00023 0.00022 1.90524 D1 0.11633 -0.00033 0.00000 0.09294 0.09207 0.20840 D2 3.05143 0.00030 0.00000 -0.10467 -0.10381 2.94762 D3 -3.04373 -0.00012 0.00000 0.08438 0.08353 -2.96021 D4 -0.10863 0.00051 0.00000 -0.11322 -0.11236 -0.22098 D5 2.06288 -0.00009 0.00000 0.01054 0.01054 2.07342 D6 -2.18568 -0.00009 0.00000 0.01044 0.01044 -2.17524 D7 -0.05989 -0.00008 0.00000 0.00992 0.00992 -0.04997 D8 -1.09703 0.00012 0.00000 0.00203 0.00203 -1.09500 D9 0.93760 0.00012 0.00000 0.00193 0.00193 0.93953 D10 3.06339 0.00013 0.00000 0.00141 0.00141 3.06480 D11 -1.41372 0.00091 0.00000 0.00000 0.00000 -1.41372 D12 1.71666 0.00154 0.00000 0.06813 0.06816 1.78482 D13 1.93141 0.00059 0.00000 0.19656 0.19647 2.12788 D14 -1.22140 0.00122 0.00000 0.26470 0.26463 -0.95678 D15 -3.13227 0.00032 0.00000 0.03494 0.03506 -3.09721 D16 0.02769 0.00025 0.00000 0.03476 0.03486 0.06255 D17 0.02074 -0.00031 0.00000 -0.03441 -0.03440 -0.01366 D18 -3.10248 -0.00039 0.00000 -0.03459 -0.03459 -3.13708 D19 3.12717 -0.00037 0.00000 -0.04059 -0.04047 3.08670 D20 -0.02001 -0.00038 0.00000 -0.04352 -0.04342 -0.06344 D21 -0.02576 0.00028 0.00000 0.02829 0.02830 0.00253 D22 3.11025 0.00028 0.00000 0.02536 0.02534 3.13559 D23 -0.00321 0.00011 0.00000 0.01865 0.01868 0.01547 D24 3.14045 0.00007 0.00000 0.00902 0.00903 -3.13371 D25 3.12006 0.00020 0.00000 0.01883 0.01888 3.13895 D26 -0.01946 0.00016 0.00000 0.00921 0.00923 -0.01023 D27 -3.08939 0.00012 0.00000 0.04344 0.04344 -3.04595 D28 -0.98486 0.00005 0.00000 0.04262 0.04263 -0.94223 D29 1.09764 0.00016 0.00000 0.04165 0.04166 1.13930 D30 0.07117 0.00004 0.00000 0.04327 0.04326 0.11443 D31 2.17570 -0.00003 0.00000 0.04245 0.04244 2.21814 D32 -2.02498 0.00008 0.00000 0.04148 0.04147 -1.98351 D33 -0.00952 0.00012 0.00000 0.00350 0.00349 -0.00603 D34 3.14111 -0.00003 0.00000 -0.00566 -0.00567 3.13543 D35 3.12999 0.00016 0.00000 0.01319 0.01320 -3.13999 D36 -0.00257 0.00001 0.00000 0.00403 0.00404 0.00148 D37 0.00486 -0.00015 0.00000 -0.01044 -0.01045 -0.00560 D38 -3.12750 -0.00011 0.00000 -0.01091 -0.01091 -3.13841 D39 3.13739 -0.00000 0.00000 -0.00125 -0.00126 3.13612 D40 0.00503 0.00004 0.00000 -0.00173 -0.00171 0.00331 D41 0.01254 -0.00004 0.00000 -0.00526 -0.00524 0.00730 D42 -3.12338 -0.00003 0.00000 -0.00231 -0.00226 -3.12565 D43 -3.13824 -0.00008 0.00000 -0.00478 -0.00478 3.14016 D44 0.00902 -0.00007 0.00000 -0.00183 -0.00180 0.00721 Item Value Threshold Converged? Maximum Force 0.001739 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.260269 0.001800 NO RMS Displacement 0.066232 0.001200 NO Predicted change in Energy=-3.376341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547307 0.300839 0.540070 2 7 0 0.489005 -0.573249 0.772728 3 6 0 1.401983 -0.429679 1.870408 4 6 0 2.474681 0.466013 1.777848 5 6 0 3.363014 0.526393 2.852932 6 6 0 3.209653 -0.282288 3.973292 7 6 0 2.146532 -1.173825 4.043939 8 6 0 1.242605 -1.240370 2.990891 9 1 0 0.398714 -1.919555 3.035230 10 1 0 2.014806 -1.807020 4.912889 11 1 0 3.920300 -0.214784 4.788443 12 1 0 4.195977 1.218776 2.804096 13 6 0 2.652998 1.350676 0.574102 14 1 0 3.589311 1.905958 0.637138 15 1 0 2.662459 0.767891 -0.350357 16 1 0 1.831698 2.067293 0.498920 17 8 0 -0.644607 1.369613 1.112020 18 6 0 -1.548827 -0.142858 -0.511201 19 1 0 -2.528376 -0.236045 -0.039088 20 1 0 -1.623899 0.635634 -1.270996 21 1 0 -1.291776 -1.088195 -0.991278 22 1 0 0.398142 -1.501218 0.386829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375537 0.000000 3 C 2.470462 1.434936 0.000000 4 C 3.269830 2.456266 1.400540 0.000000 5 C 4.548716 3.714349 2.392712 1.395918 0.000000 6 C 5.122675 4.210724 2.776962 2.433129 1.390212 7 C 4.659238 3.716034 2.415025 2.816366 2.406048 8 C 3.403767 2.435818 1.392158 2.429244 2.763443 9 H 3.471444 2.634313 2.140815 3.403173 3.847463 10 H 5.488992 4.581615 3.395485 3.899570 3.392035 11 H 6.186603 5.294172 3.860445 3.408370 2.146186 12 H 5.335463 4.591236 3.375734 2.140723 1.084254 13 C 3.368274 2.902379 2.532807 1.504470 2.525200 14 H 4.438180 3.971996 3.429367 2.148735 2.619953 15 H 3.363569 2.789960 2.820420 2.157695 3.287881 16 H 2.963397 2.974938 2.881059 2.147832 3.203229 17 O 1.216089 2.274843 2.828627 3.315083 4.450036 18 C 1.518249 2.446726 3.802841 4.668949 5.990948 19 H 2.132675 3.142823 4.373944 5.368866 6.607084 20 H 2.133331 3.178454 4.489907 5.111025 6.472095 21 H 2.197425 2.558919 3.984874 4.926440 6.249153 22 H 2.040776 1.009108 2.087318 3.180715 4.356987 6 7 8 9 10 6 C 0.000000 7 C 1.389264 0.000000 8 C 2.398398 1.389396 0.000000 9 H 3.385555 2.151389 1.084163 0.000000 10 H 2.152977 1.083218 2.147432 2.479924 0.000000 11 H 1.083535 2.149488 3.384239 4.287374 2.486285 12 H 2.143139 3.385554 3.847687 4.931709 4.284852 13 C 3.811946 4.320808 3.813607 4.672618 5.404018 14 H 4.007803 4.813831 4.576742 5.528590 5.877697 15 H 4.482883 4.831799 4.148860 4.879458 5.895030 16 H 4.414811 4.813640 4.183012 4.937739 5.875964 17 O 5.076512 4.780762 3.728772 3.950428 5.622285 18 C 6.540126 5.955490 4.610994 4.418906 6.699975 19 H 7.001879 6.277364 4.940621 4.566562 6.901488 20 H 7.190853 6.763049 5.468082 5.400328 7.579391 21 H 6.749763 6.097762 4.722702 4.445411 6.805100 22 H 4.717320 4.066757 2.749963 2.681237 4.815842 11 12 13 14 15 11 H 0.000000 12 H 2.463478 0.000000 13 C 4.670910 2.714969 0.000000 14 H 4.673375 2.352864 1.090410 0.000000 15 H 5.380993 3.536319 1.092864 1.769011 0.000000 16 H 5.288681 3.409345 1.092577 1.770405 1.760648 17 O 6.071637 5.130022 3.341244 4.294093 3.665693 18 C 7.615954 6.771116 4.589537 5.649495 4.311643 19 H 8.055491 7.444267 5.453468 6.517020 5.296182 20 H 8.257007 7.128631 4.712485 5.694933 4.386107 21 H 7.831587 7.059915 4.894869 5.953293 4.414953 22 H 5.782276 5.259762 3.640432 4.674940 3.289290 16 17 18 19 20 16 H 0.000000 17 O 2.644756 0.000000 18 C 4.163299 2.395836 0.000000 19 H 4.960349 2.729794 1.091371 0.000000 20 H 4.138043 2.678900 1.090402 1.759403 0.000000 21 H 4.683362 3.299017 1.090968 1.778203 1.777677 22 H 3.847326 3.139251 2.538166 3.216609 3.376858 21 22 21 H 0.000000 22 H 2.219367 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2108969 0.7552205 0.6305490 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.3571132198 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.04D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.039350 0.025973 -0.047182 Rot= 0.999991 0.001090 0.003431 0.002100 Ang= 0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725864559 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001363966 0.001446122 -0.001887235 2 7 -0.002391124 -0.001754263 0.003814107 3 6 0.002208663 -0.001888735 -0.002715877 4 6 -0.001161659 0.001993298 0.000942440 5 6 -0.000063304 -0.000002151 -0.000022657 6 6 0.000174292 0.000097507 0.000024725 7 6 -0.000182060 0.000020076 -0.000040035 8 6 0.000100433 -0.000212103 -0.000268562 9 1 0.000034216 -0.000004035 0.000034566 10 1 -0.000013422 0.000044012 -0.000022816 11 1 -0.000015934 -0.000042994 0.000012306 12 1 0.000023085 0.000019703 -0.000036664 13 6 0.000379730 0.000141783 0.000118613 14 1 0.000122362 -0.000063705 0.000017610 15 1 -0.000151323 0.000002896 -0.000001246 16 1 -0.000025858 -0.000123672 -0.000029899 17 8 -0.000336049 0.000057499 0.000012501 18 6 0.000214814 0.000062074 0.000340294 19 1 -0.000006039 -0.000012496 -0.000028960 20 1 -0.000003790 -0.000034098 -0.000050378 21 1 -0.000061431 -0.000013647 -0.000111768 22 1 -0.000209568 0.000266929 -0.000101064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003814107 RMS 0.000902616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002323072 RMS 0.000388733 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 32 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.07D-04 DEPred=-3.38D-04 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 4.2298D-01 1.2574D+00 Trust test= 9.10D-01 RLast= 4.19D-01 DXMaxT set to 4.23D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00123 0.00247 0.01582 0.01605 Eigenvalues --- 0.01734 0.01922 0.02055 0.02199 0.02269 Eigenvalues --- 0.02314 0.02461 0.02590 0.04294 0.05952 Eigenvalues --- 0.06087 0.06345 0.06768 0.11787 0.12240 Eigenvalues --- 0.14315 0.14560 0.15056 0.15267 0.15592 Eigenvalues --- 0.15751 0.15811 0.16092 0.16403 0.17661 Eigenvalues --- 0.20646 0.21005 0.22114 0.22988 0.23399 Eigenvalues --- 0.23982 0.25568 0.30666 0.32528 0.32819 Eigenvalues --- 0.33212 0.34228 0.34297 0.34624 0.34718 Eigenvalues --- 0.35355 0.35504 0.35615 0.35721 0.36336 Eigenvalues --- 0.38126 0.42200 0.42960 0.45833 0.46817 Eigenvalues --- 0.47157 0.47689 0.48681 0.891571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.20341816D-05 EMin= 1.53257499D-04 Quartic linear search produced a step of -0.01354. Iteration 1 RMS(Cart)= 0.01187585 RMS(Int)= 0.00013046 Iteration 2 RMS(Cart)= 0.00015050 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000649 Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000210 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59939 0.00036 -0.00005 0.00008 0.00004 2.59942 R2 2.29808 0.00008 0.00002 0.00020 0.00022 2.29829 R3 2.86907 -0.00020 -0.00000 -0.00054 -0.00054 2.86853 R4 2.71164 -0.00061 0.00001 -0.00269 -0.00268 2.70895 R5 1.90694 -0.00019 -0.00001 -0.00044 -0.00045 1.90649 R6 2.64664 0.00059 -0.00000 0.00118 0.00118 2.64781 R7 2.63080 -0.00013 -0.00002 0.00015 0.00013 2.63092 R8 2.63790 -0.00004 -0.00000 0.00001 0.00001 2.63791 R9 2.84304 -0.00007 0.00002 -0.00009 -0.00007 2.84297 R10 2.62712 -0.00003 0.00001 -0.00012 -0.00012 2.62700 R11 2.04894 0.00003 0.00000 0.00008 0.00008 2.04903 R12 2.62533 0.00009 0.00001 0.00009 0.00010 2.62543 R13 2.04758 -0.00000 0.00000 -0.00006 -0.00006 2.04752 R14 2.62558 -0.00007 0.00000 -0.00028 -0.00028 2.62530 R15 2.04699 -0.00004 -0.00000 -0.00002 -0.00002 2.04696 R16 2.04877 -0.00002 -0.00001 -0.00012 -0.00013 2.04864 R17 2.06058 0.00007 0.00000 0.00016 0.00016 2.06074 R18 2.06521 -0.00000 -0.00000 -0.00019 -0.00020 2.06502 R19 2.06467 -0.00006 0.00001 -0.00003 -0.00002 2.06465 R20 2.06239 -0.00001 0.00001 -0.00017 -0.00016 2.06223 R21 2.06056 0.00001 0.00001 0.00001 0.00002 2.06058 R22 2.06163 0.00005 0.00001 0.00012 0.00013 2.06176 A1 2.14029 0.00045 0.00001 0.00167 0.00169 2.14197 A2 2.01350 -0.00024 0.00000 -0.00045 -0.00045 2.01305 A3 2.12907 -0.00021 -0.00001 -0.00115 -0.00116 2.12791 A4 2.14736 0.00088 0.00011 0.00596 0.00607 2.15343 A5 2.03962 -0.00021 0.00039 -0.00212 -0.00175 2.03787 A6 2.02844 -0.00015 0.00018 0.00322 0.00340 2.03184 A7 2.09526 0.00065 -0.00004 0.00311 0.00308 2.09834 A8 2.07668 -0.00051 0.00004 -0.00255 -0.00250 2.07418 A9 2.10981 -0.00010 0.00001 -0.00077 -0.00075 2.10906 A10 2.05350 -0.00004 0.00002 -0.00002 -0.00000 2.05350 A11 2.11732 0.00040 -0.00001 0.00159 0.00158 2.11889 A12 2.11222 -0.00035 -0.00001 -0.00151 -0.00152 2.11070 A13 2.12387 0.00005 -0.00003 0.00050 0.00047 2.12434 A14 2.07353 -0.00006 0.00002 -0.00065 -0.00063 2.07290 A15 2.08576 0.00001 0.00001 0.00014 0.00015 2.08592 A16 2.09289 -0.00004 0.00001 -0.00051 -0.00050 2.09239 A17 2.09173 0.00007 -0.00000 0.00057 0.00056 2.09229 A18 2.09857 -0.00002 -0.00001 -0.00005 -0.00006 2.09851 A19 2.08295 0.00010 0.00000 0.00035 0.00035 2.08330 A20 2.10479 -0.00005 -0.00001 -0.00009 -0.00010 2.10469 A21 2.09542 -0.00005 0.00001 -0.00025 -0.00025 2.09517 A22 2.10324 0.00004 -0.00002 0.00044 0.00042 2.10366 A23 2.07925 0.00003 -0.00002 0.00001 -0.00001 2.07924 A24 2.10066 -0.00006 0.00004 -0.00046 -0.00042 2.10023 A25 1.93367 -0.00004 -0.00000 -0.00012 -0.00012 1.93355 A26 1.94365 -0.00003 0.00005 -0.00031 -0.00026 1.94339 A27 1.93012 -0.00004 0.00003 -0.00010 -0.00007 1.93005 A28 1.88918 0.00006 -0.00002 0.00031 0.00030 1.88947 A29 1.89172 0.00012 -0.00004 0.00131 0.00128 1.89300 A30 1.87346 -0.00006 -0.00003 -0.00107 -0.00110 1.87236 A31 1.89387 0.00002 0.00001 -0.00003 -0.00002 1.89385 A32 1.89574 0.00002 -0.00000 -0.00019 -0.00019 1.89554 A33 1.98505 0.00014 0.00002 0.00167 0.00169 1.98674 A34 1.87611 -0.00002 -0.00000 -0.00023 -0.00023 1.87588 A35 1.90482 -0.00006 -0.00002 -0.00033 -0.00035 1.90447 A36 1.90524 -0.00011 -0.00000 -0.00098 -0.00098 1.90425 D1 0.20840 -0.00080 -0.00125 -0.01537 -0.01659 0.19181 D2 2.94762 0.00060 0.00141 0.00528 0.00666 2.95428 D3 -2.96021 -0.00073 -0.00113 -0.01231 -0.01342 -2.97362 D4 -0.22098 0.00067 0.00152 0.00833 0.00983 -0.21115 D5 2.07342 -0.00003 -0.00014 0.00724 0.00710 2.08052 D6 -2.17524 -0.00004 -0.00014 0.00685 0.00671 -2.16852 D7 -0.04997 -0.00006 -0.00013 0.00658 0.00645 -0.04352 D8 -1.09500 0.00005 -0.00003 0.01033 0.01030 -1.08470 D9 0.93953 0.00005 -0.00003 0.00994 0.00991 0.94944 D10 3.06480 0.00002 -0.00002 0.00966 0.00964 3.07444 D11 -1.41372 0.00232 -0.00000 0.00000 0.00000 -1.41371 D12 1.78482 0.00161 -0.00092 0.00425 0.00334 1.78815 D13 2.12788 0.00095 -0.00266 -0.01939 -0.02208 2.10580 D14 -0.95678 0.00024 -0.00358 -0.01514 -0.01874 -0.97552 D15 -3.09721 -0.00041 -0.00047 0.00055 0.00009 -3.09712 D16 0.06255 -0.00050 -0.00047 -0.00286 -0.00333 0.05922 D17 -0.01366 0.00031 0.00047 -0.00384 -0.00337 -0.01703 D18 -3.13708 0.00021 0.00047 -0.00725 -0.00679 3.13932 D19 3.08670 0.00046 0.00055 0.00085 0.00140 3.08810 D20 -0.06344 0.00045 0.00059 -0.00166 -0.00107 -0.06451 D21 0.00253 -0.00028 -0.00038 0.00501 0.00463 0.00716 D22 3.13559 -0.00029 -0.00034 0.00250 0.00216 3.13774 D23 0.01547 -0.00014 -0.00025 0.00050 0.00025 0.01572 D24 -3.13371 -0.00011 -0.00012 -0.00068 -0.00080 -3.13451 D25 3.13895 -0.00004 -0.00026 0.00394 0.00368 -3.14056 D26 -0.01023 -0.00001 -0.00012 0.00275 0.00263 -0.00760 D27 -3.04595 0.00012 -0.00059 0.02801 0.02743 -3.01852 D28 -0.94223 0.00015 -0.00058 0.02812 0.02754 -0.91469 D29 1.13930 0.00002 -0.00056 0.02651 0.02595 1.16525 D30 0.11443 0.00002 -0.00059 0.02447 0.02388 0.13831 D31 2.21814 0.00004 -0.00057 0.02458 0.02400 2.24215 D32 -1.98351 -0.00008 -0.00056 0.02297 0.02240 -1.96110 D33 -0.00603 -0.00005 -0.00005 0.00172 0.00167 -0.00436 D34 3.13543 0.00003 0.00008 0.00032 0.00040 3.13583 D35 -3.13999 -0.00008 -0.00018 0.00292 0.00274 -3.13725 D36 0.00148 -0.00001 -0.00005 0.00152 0.00147 0.00294 D37 -0.00560 0.00009 0.00014 -0.00062 -0.00048 -0.00608 D38 -3.13841 0.00012 0.00015 -0.00164 -0.00149 -3.13990 D39 3.13612 0.00001 0.00002 0.00078 0.00080 3.13692 D40 0.00331 0.00004 0.00002 -0.00024 -0.00022 0.00310 D41 0.00730 0.00008 0.00007 -0.00270 -0.00263 0.00467 D42 -3.12565 0.00009 0.00003 -0.00016 -0.00013 -3.12578 D43 3.14016 0.00005 0.00006 -0.00169 -0.00162 3.13854 D44 0.00721 0.00006 0.00002 0.00085 0.00088 0.00809 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.048482 0.001800 NO RMS Displacement 0.011854 0.001200 NO Predicted change in Energy=-1.614668D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556907 0.298990 0.544832 2 7 0 0.482299 -0.570676 0.781239 3 6 0 1.398897 -0.425949 1.873884 4 6 0 2.473281 0.468508 1.779542 5 6 0 3.363752 0.527144 2.852960 6 6 0 3.211970 -0.281586 3.973423 7 6 0 2.148850 -1.173152 4.044749 8 6 0 1.243477 -1.239257 2.993109 9 1 0 0.399982 -1.918740 3.038707 10 1 0 2.018773 -1.807564 4.913044 11 1 0 3.923979 -0.215263 4.787438 12 1 0 4.197949 1.217944 2.801832 13 6 0 2.655052 1.351091 0.574832 14 1 0 3.605336 1.883642 0.625132 15 1 0 2.636804 0.769975 -0.350423 16 1 0 1.849317 2.086322 0.512208 17 8 0 -0.667928 1.363387 1.122661 18 6 0 -1.547234 -0.145302 -0.516332 19 1 0 -2.531341 -0.239282 -0.054151 20 1 0 -1.615398 0.633503 -1.276474 21 1 0 -1.285769 -1.090013 -0.995415 22 1 0 0.401948 -1.493721 0.382057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375556 0.000000 3 C 2.473274 1.433517 0.000000 4 C 3.276475 2.457748 1.401162 0.000000 5 C 4.555335 3.714836 2.393247 1.395924 0.000000 6 C 5.128034 4.210073 2.777794 2.433396 1.390150 7 C 4.662375 3.713605 2.415243 2.816286 2.405692 8 C 3.406119 2.432850 1.392225 2.429326 2.763219 9 H 3.471797 2.630630 2.140811 3.403384 3.847178 10 H 5.491172 4.578477 3.395527 3.899477 3.391721 11 H 6.192132 5.293497 3.861247 3.408740 2.146445 12 H 5.342956 4.592169 3.376117 2.140376 1.084299 13 C 3.380015 2.908032 2.534429 1.504433 2.524086 14 H 4.454417 3.975098 3.429572 2.148677 2.619478 15 H 3.350089 2.778470 2.812505 2.157399 3.293795 16 H 2.997588 3.000126 2.892843 2.147740 3.194319 17 O 1.216205 2.276003 2.835105 3.331591 4.466283 18 C 1.517963 2.446148 3.804153 4.670369 5.993505 19 H 2.132347 3.144793 4.381658 5.376768 6.617463 20 H 2.132946 3.175620 4.486999 5.107226 6.469580 21 H 2.198392 2.559741 3.985133 4.925427 6.248458 22 H 2.039537 1.008869 2.087964 3.177063 4.354485 6 7 8 9 10 6 C 0.000000 7 C 1.389317 0.000000 8 C 2.398565 1.389251 0.000000 9 H 3.385445 2.150944 1.084094 0.000000 10 H 2.152955 1.083206 2.147139 2.479109 0.000000 11 H 1.083502 2.149470 3.384268 4.287009 2.486164 12 H 2.143215 3.385409 3.847509 4.931475 4.284825 13 C 3.811326 4.320690 3.814513 4.674164 5.403891 14 H 4.006744 4.812392 4.575826 5.527906 5.876085 15 H 4.486896 4.830256 4.142170 4.870191 5.893195 16 H 4.409515 4.815884 4.193017 4.952201 5.878641 17 O 5.087867 4.786112 3.731729 3.947660 5.624971 18 C 6.544196 5.959947 4.615299 4.424369 6.705046 19 H 7.014895 6.291047 4.953281 4.580284 6.916362 20 H 7.190430 6.763799 5.468979 5.403377 7.581302 21 H 6.750745 6.099735 4.725217 4.450021 6.807698 22 H 4.718411 4.070595 2.755089 2.690434 4.821044 11 12 13 14 15 11 H 0.000000 12 H 2.464097 0.000000 13 C 4.670084 2.712524 0.000000 14 H 4.672443 2.352098 1.090495 0.000000 15 H 5.387497 3.546062 1.092761 1.769186 0.000000 16 H 5.280067 3.393012 1.092564 1.771280 1.759840 17 O 6.083448 5.149518 3.367858 4.333473 3.666520 18 C 7.620305 6.773166 4.592281 5.654072 4.286191 19 H 8.069245 7.454092 5.461097 6.528938 5.274096 20 H 8.256884 7.125247 4.709460 5.695175 4.354011 21 H 7.832499 7.058109 4.894357 5.949092 4.388866 22 H 5.783299 5.255289 3.634088 4.661262 3.264265 16 17 18 19 20 16 H 0.000000 17 O 2.689203 0.000000 18 C 4.192207 2.394915 0.000000 19 H 4.991929 2.725021 1.091288 0.000000 20 H 4.161047 2.680723 1.090412 1.759198 0.000000 21 H 4.710710 3.299567 1.091038 1.777968 1.777120 22 H 3.863745 3.139458 2.534689 3.219950 3.368307 21 22 21 H 0.000000 22 H 2.215580 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2088850 0.7533205 0.6295361 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.0640909497 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.04D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.007388 -0.001025 0.005510 Rot= 1.000000 -0.000363 -0.000338 -0.000728 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725876045 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001463175 0.001458933 -0.001255823 2 7 -0.002795105 -0.001248867 0.002399281 3 6 0.002558695 -0.001972379 -0.002064343 4 6 -0.001325719 0.001594228 0.000856557 5 6 0.000014725 0.000031268 -0.000004335 6 6 0.000033610 0.000048821 -0.000048492 7 6 -0.000060061 -0.000081104 0.000040983 8 6 0.000043864 0.000112963 0.000064843 9 1 0.000006338 0.000004418 -0.000026300 10 1 0.000002190 0.000032958 -0.000003835 11 1 0.000008280 -0.000008456 0.000005899 12 1 0.000013399 0.000001816 0.000004557 13 6 0.000105000 -0.000011126 0.000117700 14 1 -0.000038889 0.000023441 0.000025476 15 1 -0.000114470 0.000011064 0.000003476 16 1 -0.000075364 0.000034293 -0.000079697 17 8 0.000125684 -0.000034412 -0.000071598 18 6 0.000039434 -0.000050932 0.000129615 19 1 -0.000021749 0.000007239 -0.000009756 20 1 -0.000003823 0.000012091 -0.000052437 21 1 0.000017798 -0.000008804 -0.000037711 22 1 0.000002988 0.000042546 0.000005943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795105 RMS 0.000786739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002504468 RMS 0.000374330 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 32 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.15D-05 DEPred=-1.61D-05 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 7.72D-02 DXNew= 7.1136D-01 2.3147D-01 Trust test= 7.11D-01 RLast= 7.72D-02 DXMaxT set to 4.23D-01 ITU= 1 1 0 Eigenvalues --- 0.00015 0.00110 0.00267 0.01576 0.01704 Eigenvalues --- 0.01861 0.01937 0.02043 0.02201 0.02269 Eigenvalues --- 0.02339 0.02461 0.02592 0.04323 0.05928 Eigenvalues --- 0.06093 0.06338 0.06746 0.11482 0.12236 Eigenvalues --- 0.14269 0.14626 0.15056 0.15262 0.15576 Eigenvalues --- 0.15781 0.15800 0.16088 0.16405 0.18506 Eigenvalues --- 0.20580 0.21120 0.22326 0.22993 0.23405 Eigenvalues --- 0.24363 0.25596 0.30915 0.32786 0.32917 Eigenvalues --- 0.33045 0.34215 0.34311 0.34661 0.34722 Eigenvalues --- 0.35362 0.35498 0.35607 0.35719 0.36325 Eigenvalues --- 0.38183 0.42234 0.43385 0.45801 0.46885 Eigenvalues --- 0.47226 0.47606 0.48760 0.892431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.42841666D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91682 0.08318 Iteration 1 RMS(Cart)= 0.00484622 RMS(Int)= 0.00001726 Iteration 2 RMS(Cart)= 0.00002980 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59942 -0.00013 -0.00000 0.00056 0.00055 2.59998 R2 2.29829 -0.00008 -0.00002 -0.00012 -0.00014 2.29815 R3 2.86853 -0.00003 0.00004 -0.00029 -0.00024 2.86829 R4 2.70895 -0.00011 0.00022 -0.00057 -0.00034 2.70861 R5 1.90649 -0.00004 0.00004 -0.00005 -0.00002 1.90647 R6 2.64781 -0.00011 -0.00010 0.00018 0.00008 2.64790 R7 2.63092 -0.00004 -0.00001 -0.00012 -0.00013 2.63079 R8 2.63791 -0.00001 -0.00000 -0.00005 -0.00005 2.63786 R9 2.84297 -0.00003 0.00001 -0.00019 -0.00018 2.84278 R10 2.62700 -0.00000 0.00001 -0.00005 -0.00004 2.62697 R11 2.04903 0.00001 -0.00001 0.00005 0.00004 2.04907 R12 2.62543 0.00009 -0.00001 0.00016 0.00015 2.62558 R13 2.04752 0.00001 0.00001 0.00001 0.00001 2.04754 R14 2.62530 0.00002 0.00002 0.00001 0.00003 2.62534 R15 2.04696 -0.00002 0.00000 -0.00006 -0.00006 2.04690 R16 2.04864 -0.00001 0.00001 0.00002 0.00003 2.04867 R17 2.06074 -0.00002 -0.00001 0.00001 -0.00000 2.06073 R18 2.06502 -0.00001 0.00002 -0.00009 -0.00008 2.06494 R19 2.06465 0.00008 0.00000 0.00024 0.00024 2.06489 R20 2.06223 0.00002 0.00001 0.00012 0.00013 2.06237 R21 2.06058 0.00005 -0.00000 0.00003 0.00003 2.06061 R22 2.06176 0.00003 -0.00001 0.00012 0.00011 2.06187 A1 2.14197 -0.00006 -0.00014 -0.00005 -0.00019 2.14178 A2 2.01305 -0.00005 0.00004 -0.00025 -0.00021 2.01284 A3 2.12791 0.00011 0.00010 0.00029 0.00039 2.12830 A4 2.15343 -0.00011 -0.00050 -0.00130 -0.00182 2.15161 A5 2.03787 0.00053 0.00015 -0.00121 -0.00108 2.03679 A6 2.03184 -0.00001 -0.00028 -0.00095 -0.00126 2.03059 A7 2.09834 -0.00028 -0.00026 -0.00047 -0.00073 2.09761 A8 2.07418 0.00028 0.00021 0.00062 0.00083 2.07501 A9 2.10906 0.00004 0.00006 -0.00019 -0.00013 2.10894 A10 2.05350 0.00005 0.00000 0.00024 0.00024 2.05374 A11 2.11889 -0.00013 -0.00013 -0.00024 -0.00038 2.11852 A12 2.11070 0.00008 0.00013 -0.00002 0.00011 2.11080 A13 2.12434 -0.00005 -0.00004 -0.00010 -0.00014 2.12420 A14 2.07290 0.00003 0.00005 0.00000 0.00005 2.07295 A15 2.08592 0.00002 -0.00001 0.00010 0.00008 2.08600 A16 2.09239 0.00002 0.00004 -0.00008 -0.00004 2.09235 A17 2.09229 -0.00000 -0.00005 0.00018 0.00013 2.09242 A18 2.09851 -0.00001 0.00001 -0.00010 -0.00009 2.09842 A19 2.08330 -0.00002 -0.00003 0.00011 0.00008 2.08338 A20 2.10469 -0.00000 0.00001 -0.00010 -0.00009 2.10460 A21 2.09517 0.00003 0.00002 -0.00001 0.00001 2.09518 A22 2.10366 -0.00003 -0.00003 0.00003 -0.00001 2.10365 A23 2.07924 -0.00001 0.00000 0.00022 0.00022 2.07946 A24 2.10023 0.00004 0.00004 -0.00024 -0.00021 2.10003 A25 1.93355 0.00002 0.00001 0.00034 0.00035 1.93390 A26 1.94339 -0.00003 0.00002 -0.00007 -0.00005 1.94334 A27 1.93005 0.00005 0.00001 -0.00038 -0.00037 1.92968 A28 1.88947 0.00006 -0.00002 0.00077 0.00074 1.89022 A29 1.89300 -0.00002 -0.00011 0.00034 0.00023 1.89323 A30 1.87236 -0.00008 0.00009 -0.00101 -0.00091 1.87144 A31 1.89385 0.00003 0.00000 0.00029 0.00029 1.89414 A32 1.89554 0.00002 0.00002 0.00018 0.00020 1.89574 A33 1.98674 -0.00000 -0.00014 0.00008 -0.00006 1.98668 A34 1.87588 -0.00002 0.00002 -0.00002 -0.00001 1.87588 A35 1.90447 0.00000 0.00003 -0.00022 -0.00019 1.90428 A36 1.90425 -0.00003 0.00008 -0.00032 -0.00024 1.90402 D1 0.19181 -0.00055 0.00138 0.00730 0.00868 0.20048 D2 2.95428 0.00070 -0.00055 -0.00340 -0.00395 2.95033 D3 -2.97362 -0.00058 0.00112 0.00694 0.00806 -2.96557 D4 -0.21115 0.00067 -0.00082 -0.00375 -0.00457 -0.21572 D5 2.08052 0.00002 -0.00059 -0.00834 -0.00893 2.07159 D6 -2.16852 0.00003 -0.00056 -0.00811 -0.00867 -2.17719 D7 -0.04352 0.00000 -0.00054 -0.00833 -0.00886 -0.05239 D8 -1.08470 -0.00001 -0.00086 -0.00869 -0.00955 -1.09425 D9 0.94944 -0.00001 -0.00082 -0.00846 -0.00929 0.94015 D10 3.07444 -0.00003 -0.00080 -0.00868 -0.00948 3.06496 D11 -1.41371 0.00250 -0.00000 0.00000 0.00000 -1.41371 D12 1.78815 0.00166 -0.00028 0.00071 0.00043 1.78859 D13 2.10580 0.00115 0.00184 0.01071 0.01255 2.11835 D14 -0.97552 0.00030 0.00156 0.01142 0.01298 -0.96254 D15 -3.09712 -0.00045 -0.00001 0.00116 0.00115 -3.09597 D16 0.05922 -0.00044 0.00028 0.00306 0.00334 0.06257 D17 -0.01703 0.00042 0.00028 0.00046 0.00074 -0.01629 D18 3.13932 0.00043 0.00056 0.00237 0.00293 -3.14093 D19 3.08810 0.00042 -0.00012 -0.00075 -0.00086 3.08723 D20 -0.06451 0.00049 0.00009 -0.00102 -0.00093 -0.06544 D21 0.00716 -0.00042 -0.00039 -0.00002 -0.00041 0.00676 D22 3.13774 -0.00035 -0.00018 -0.00030 -0.00048 3.13727 D23 0.01572 -0.00016 -0.00002 -0.00026 -0.00028 0.01544 D24 -3.13451 -0.00010 0.00007 -0.00026 -0.00019 -3.13471 D25 -3.14056 -0.00018 -0.00031 -0.00216 -0.00246 3.14017 D26 -0.00760 -0.00011 -0.00022 -0.00216 -0.00238 -0.00998 D27 -3.01852 -0.00002 -0.00228 0.00670 0.00442 -3.01410 D28 -0.91469 0.00005 -0.00229 0.00786 0.00557 -0.90912 D29 1.16525 -0.00004 -0.00216 0.00630 0.00415 1.16940 D30 0.13831 -0.00001 -0.00199 0.00867 0.00668 0.14499 D31 2.24215 0.00006 -0.00200 0.00983 0.00783 2.24998 D32 -1.96110 -0.00003 -0.00186 0.00827 0.00641 -1.95470 D33 -0.00436 -0.00009 -0.00014 -0.00039 -0.00053 -0.00489 D34 3.13583 0.00003 -0.00003 -0.00008 -0.00011 3.13572 D35 -3.13725 -0.00016 -0.00023 -0.00039 -0.00062 -3.13787 D36 0.00294 -0.00004 -0.00012 -0.00008 -0.00020 0.00275 D37 -0.00608 0.00010 0.00004 0.00084 0.00088 -0.00520 D38 -3.13990 0.00015 0.00012 0.00060 0.00072 -3.13918 D39 3.13692 -0.00002 -0.00007 0.00052 0.00046 3.13738 D40 0.00310 0.00003 0.00002 0.00028 0.00030 0.00340 D41 0.00467 0.00016 0.00022 -0.00064 -0.00042 0.00425 D42 -3.12578 0.00008 0.00001 -0.00036 -0.00035 -3.12613 D43 3.13854 0.00011 0.00014 -0.00040 -0.00026 3.13827 D44 0.00809 0.00003 -0.00007 -0.00012 -0.00019 0.00790 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.019096 0.001800 NO RMS Displacement 0.004845 0.001200 NO Predicted change in Energy=-2.195703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552328 0.300343 0.540627 2 7 0 0.485735 -0.571005 0.777563 3 6 0 1.399745 -0.426320 1.872141 4 6 0 2.474236 0.468224 1.779195 5 6 0 3.363770 0.526749 2.853359 6 6 0 3.210800 -0.282068 3.973574 7 6 0 2.147044 -1.173070 4.044021 8 6 0 1.242868 -1.239274 2.991334 9 1 0 0.399209 -1.918617 3.036361 10 1 0 2.015717 -1.807034 4.912416 11 1 0 3.922033 -0.216109 4.788307 12 1 0 4.198060 1.217533 2.803055 13 6 0 2.655178 1.352940 0.576047 14 1 0 3.607397 1.882221 0.624171 15 1 0 2.630737 0.774193 -0.350503 16 1 0 1.851410 2.090878 0.517937 17 8 0 -0.657823 1.368138 1.113041 18 6 0 -1.547619 -0.147010 -0.514406 19 1 0 -2.528593 -0.245062 -0.046286 20 1 0 -1.623490 0.631758 -1.273877 21 1 0 -1.285622 -1.090532 -0.995667 22 1 0 0.398625 -1.496875 0.386443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375849 0.000000 3 C 2.472156 1.433335 0.000000 4 C 3.274496 2.457113 1.401206 0.000000 5 C 4.553659 3.714442 2.393433 1.395895 0.000000 6 C 5.126934 4.209982 2.777903 2.433262 1.390131 7 C 4.661687 3.713782 2.415192 2.816086 2.405718 8 C 3.405747 2.433231 1.392156 2.429218 2.763349 9 H 3.472448 2.631675 2.140895 3.403412 3.847326 10 H 5.490759 4.578823 3.395448 3.899245 3.391681 11 H 6.191075 5.293407 3.861366 3.408692 2.146513 12 H 5.340974 4.591606 3.376302 2.140402 1.084322 13 C 3.375990 2.906658 2.534115 1.504336 2.524053 14 H 4.451138 3.973238 3.429361 2.148841 2.620294 15 H 3.339243 2.771845 2.810109 2.157249 3.295952 16 H 2.997413 3.003015 2.893813 2.147484 3.191853 17 O 1.216130 2.276081 2.833708 3.326169 4.462045 18 C 1.517835 2.446116 3.802707 4.670593 5.993124 19 H 2.132501 3.141837 4.375507 5.373031 6.612380 20 H 2.132990 3.178659 4.489645 5.112666 6.474401 21 H 2.198284 2.559679 3.984557 4.926065 6.248795 22 H 2.039136 1.008860 2.087015 3.179550 4.355780 6 7 8 9 10 6 C 0.000000 7 C 1.389397 0.000000 8 C 2.398707 1.389269 0.000000 9 H 3.385514 2.150848 1.084109 0.000000 10 H 2.152944 1.083174 2.147139 2.478938 0.000000 11 H 1.083509 2.149493 3.384362 4.286972 2.486058 12 H 2.143268 3.385505 3.847663 4.931646 4.284860 13 C 3.811188 4.320390 3.814159 4.673930 5.403558 14 H 4.007484 4.812775 4.575827 5.527883 5.876486 15 H 4.488853 4.830903 4.141027 4.868448 5.894005 16 H 4.406840 4.813940 4.192604 4.952514 5.876407 17 O 5.086459 4.787030 3.733524 3.952117 5.627147 18 C 6.542381 5.956727 4.611949 4.420032 6.701003 19 H 7.007230 6.281194 4.943633 4.568974 6.905016 20 H 7.193134 6.764198 5.468893 5.401284 7.580353 21 H 6.750169 6.098235 4.723511 4.447655 6.805708 22 H 4.717160 4.066903 2.750375 2.683269 4.816183 11 12 13 14 15 11 H 0.000000 12 H 2.464294 0.000000 13 C 4.670114 2.712634 0.000000 14 H 4.673544 2.353344 1.090493 0.000000 15 H 5.390316 3.549363 1.092721 1.769627 0.000000 16 H 5.276905 3.389876 1.092691 1.771529 1.759317 17 O 6.082146 5.143776 3.356274 4.323815 3.648199 18 C 7.618440 6.773504 4.593739 5.655822 4.281837 19 H 8.061309 7.450221 5.460073 6.528800 5.267837 20 H 8.259647 7.131266 4.716919 5.703370 4.355612 21 H 7.831899 7.058911 4.895993 5.950023 4.385351 22 H 5.781970 5.257731 3.639977 4.665943 3.268511 16 17 18 19 20 16 H 0.000000 17 O 2.678200 0.000000 18 C 4.198484 2.394993 0.000000 19 H 4.995937 2.728779 1.091358 0.000000 20 H 4.173076 2.678086 1.090427 1.759262 0.000000 21 H 4.717344 3.299369 1.091095 1.777954 1.777030 22 H 3.872964 3.138842 2.534074 3.212926 3.372935 21 22 21 H 0.000000 22 H 2.216310 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2095595 0.7540111 0.6297231 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.1639856089 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.04D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.004415 0.000659 -0.004105 Rot= 1.000000 0.000234 0.000308 0.000310 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725878167 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001542806 0.001452241 -0.001416782 2 7 -0.003068750 -0.001274700 0.002649345 3 6 0.002888260 -0.001876979 -0.002139465 4 6 -0.001408325 0.001728678 0.000903643 5 6 0.000018042 0.000010037 0.000000663 6 6 -0.000019620 0.000015984 -0.000013308 7 6 -0.000000675 -0.000041874 0.000006754 8 6 0.000027085 0.000044850 0.000088084 9 1 0.000003661 -0.000010054 -0.000030130 10 1 -0.000001559 0.000010958 0.000004225 11 1 0.000005564 -0.000003515 -0.000000058 12 1 -0.000001643 -0.000005747 0.000005381 13 6 0.000075010 0.000008067 0.000036400 14 1 -0.000028586 0.000000669 0.000010537 15 1 -0.000037445 -0.000002547 -0.000007788 16 1 -0.000007271 -0.000001876 -0.000028446 17 8 0.000025709 -0.000049368 -0.000021479 18 6 0.000001099 -0.000030853 -0.000015659 19 1 -0.000007250 0.000009661 0.000000189 20 1 -0.000012016 0.000007107 -0.000009995 21 1 0.000015195 0.000008200 0.000011166 22 1 -0.000009294 0.000001060 -0.000033280 ------------------------------------------------------------------- Cartesian Forces: Max 0.003068750 RMS 0.000842257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002511071 RMS 0.000369771 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 32 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.12D-06 DEPred=-2.20D-06 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 7.1136D-01 1.0678D-01 Trust test= 9.67D-01 RLast= 3.56D-02 DXMaxT set to 4.23D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00015 0.00119 0.00290 0.01582 0.01721 Eigenvalues --- 0.01822 0.01922 0.02041 0.02198 0.02271 Eigenvalues --- 0.02335 0.02462 0.02591 0.04319 0.05870 Eigenvalues --- 0.06079 0.06206 0.06728 0.11490 0.12223 Eigenvalues --- 0.14161 0.14685 0.15007 0.15179 0.15565 Eigenvalues --- 0.15781 0.15832 0.16111 0.16406 0.18376 Eigenvalues --- 0.20522 0.21150 0.22093 0.23003 0.23373 Eigenvalues --- 0.24227 0.25517 0.30761 0.32719 0.32796 Eigenvalues --- 0.33167 0.34226 0.34319 0.34601 0.34722 Eigenvalues --- 0.35363 0.35521 0.35610 0.35717 0.36344 Eigenvalues --- 0.38207 0.42220 0.43057 0.46010 0.46856 Eigenvalues --- 0.47232 0.47698 0.48791 0.890591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.62718964D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89228 0.08316 0.02456 Iteration 1 RMS(Cart)= 0.00097051 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59998 -0.00005 -0.00006 -0.00010 -0.00016 2.59981 R2 2.29815 -0.00006 0.00001 -0.00005 -0.00004 2.29811 R3 2.86829 0.00001 0.00004 0.00003 0.00007 2.86836 R4 2.70861 0.00006 0.00010 0.00004 0.00014 2.70875 R5 1.90647 0.00001 0.00001 -0.00001 0.00000 1.90647 R6 2.64790 -0.00003 -0.00004 -0.00002 -0.00005 2.64784 R7 2.63079 0.00002 0.00001 0.00004 0.00005 2.63084 R8 2.63786 0.00001 0.00001 0.00003 0.00004 2.63790 R9 2.84278 -0.00001 0.00002 -0.00003 -0.00001 2.84277 R10 2.62697 0.00001 0.00001 -0.00003 -0.00002 2.62694 R11 2.04907 -0.00000 -0.00001 -0.00001 -0.00001 2.04906 R12 2.62558 0.00001 -0.00002 0.00005 0.00003 2.62561 R13 2.04754 0.00000 0.00000 0.00001 0.00001 2.04755 R14 2.62534 -0.00001 0.00000 -0.00004 -0.00003 2.62530 R15 2.04690 -0.00000 0.00001 -0.00002 -0.00001 2.04689 R16 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R17 2.06073 -0.00002 -0.00000 -0.00007 -0.00007 2.06066 R18 2.06494 0.00001 0.00001 0.00002 0.00004 2.06498 R19 2.06489 0.00001 -0.00003 0.00005 0.00003 2.06491 R20 2.06237 0.00001 -0.00001 0.00003 0.00002 2.06239 R21 2.06061 0.00001 -0.00000 0.00003 0.00003 2.06063 R22 2.06187 -0.00001 -0.00001 0.00000 -0.00001 2.06186 A1 2.14178 -0.00001 -0.00002 -0.00003 -0.00005 2.14173 A2 2.01284 -0.00002 0.00003 -0.00012 -0.00009 2.01275 A3 2.12830 0.00003 -0.00001 0.00016 0.00015 2.12845 A4 2.15161 0.00013 0.00005 0.00006 0.00011 2.15172 A5 2.03679 0.00041 0.00016 0.00018 0.00034 2.03713 A6 2.03059 -0.00009 0.00005 0.00051 0.00056 2.03114 A7 2.09761 -0.00004 0.00000 -0.00013 -0.00013 2.09748 A8 2.07501 0.00005 -0.00003 0.00022 0.00019 2.07520 A9 2.10894 0.00003 0.00003 -0.00006 -0.00003 2.10891 A10 2.05374 -0.00002 -0.00003 0.00005 0.00003 2.05376 A11 2.11852 0.00001 0.00000 -0.00000 0.00000 2.11852 A12 2.11080 0.00000 0.00003 -0.00006 -0.00003 2.11077 A13 2.12420 -0.00000 0.00000 -0.00005 -0.00004 2.12416 A14 2.07295 0.00001 0.00001 0.00004 0.00005 2.07301 A15 2.08600 -0.00000 -0.00001 0.00000 -0.00001 2.08599 A16 2.09235 0.00002 0.00002 0.00005 0.00007 2.09241 A17 2.09242 -0.00001 -0.00003 0.00000 -0.00003 2.09239 A18 2.09842 -0.00001 0.00001 -0.00005 -0.00004 2.09838 A19 2.08338 -0.00002 -0.00002 -0.00006 -0.00008 2.08330 A20 2.10460 0.00001 0.00001 -0.00002 -0.00001 2.10459 A21 2.09518 0.00002 0.00000 0.00008 0.00008 2.09527 A22 2.10365 -0.00000 -0.00001 0.00007 0.00006 2.10371 A23 2.07946 -0.00002 -0.00002 -0.00019 -0.00021 2.07925 A24 2.10003 0.00002 0.00003 0.00012 0.00016 2.10018 A25 1.93390 0.00000 -0.00003 0.00012 0.00009 1.93399 A26 1.94334 -0.00001 0.00001 -0.00001 -0.00000 1.94334 A27 1.92968 0.00002 0.00004 0.00004 0.00008 1.92976 A28 1.89022 0.00002 -0.00009 0.00027 0.00019 1.89040 A29 1.89323 -0.00001 -0.00006 -0.00001 -0.00007 1.89317 A30 1.87144 -0.00003 0.00013 -0.00042 -0.00029 1.87115 A31 1.89414 0.00000 -0.00003 0.00006 0.00003 1.89417 A32 1.89574 0.00002 -0.00002 0.00016 0.00014 1.89588 A33 1.98668 -0.00003 -0.00004 -0.00016 -0.00020 1.98648 A34 1.87588 -0.00001 0.00001 -0.00005 -0.00005 1.87583 A35 1.90428 0.00001 0.00003 -0.00000 0.00003 1.90431 A36 1.90402 0.00001 0.00005 0.00000 0.00005 1.90407 D1 0.20048 -0.00065 -0.00053 -0.00056 -0.00108 0.19940 D2 2.95033 0.00066 0.00026 0.00174 0.00201 2.95233 D3 -2.96557 -0.00066 -0.00054 -0.00036 -0.00090 -2.96646 D4 -0.21572 0.00066 0.00025 0.00194 0.00219 -0.21353 D5 2.07159 0.00000 0.00079 -0.00169 -0.00091 2.07069 D6 -2.17719 0.00000 0.00077 -0.00164 -0.00087 -2.17806 D7 -0.05239 0.00000 0.00080 -0.00163 -0.00083 -0.05322 D8 -1.09425 -0.00000 0.00078 -0.00150 -0.00073 -1.09497 D9 0.94015 -0.00000 0.00076 -0.00145 -0.00069 0.93947 D10 3.06496 -0.00000 0.00078 -0.00144 -0.00065 3.06431 D11 -1.41371 0.00251 -0.00000 0.00000 -0.00000 -1.41371 D12 1.78859 0.00167 -0.00013 -0.00042 -0.00055 1.78804 D13 2.11835 0.00109 -0.00081 -0.00222 -0.00304 2.11531 D14 -0.96254 0.00025 -0.00094 -0.00264 -0.00358 -0.96612 D15 -3.09597 -0.00047 -0.00013 -0.00020 -0.00032 -3.09629 D16 0.06257 -0.00050 -0.00028 0.00010 -0.00018 0.06239 D17 -0.01629 0.00039 0.00000 0.00024 0.00024 -0.01604 D18 -3.14093 0.00036 -0.00015 0.00054 0.00039 -3.14054 D19 3.08723 0.00044 0.00006 0.00022 0.00028 3.08752 D20 -0.06544 0.00051 0.00013 0.00067 0.00080 -0.06465 D21 0.00676 -0.00040 -0.00007 -0.00019 -0.00026 0.00649 D22 3.13727 -0.00033 -0.00000 0.00025 0.00025 3.13752 D23 0.01544 -0.00015 0.00002 -0.00017 -0.00014 0.01530 D24 -3.13471 -0.00010 0.00004 -0.00006 -0.00002 -3.13473 D25 3.14017 -0.00012 0.00017 -0.00046 -0.00029 3.13988 D26 -0.00998 -0.00007 0.00019 -0.00036 -0.00017 -0.01015 D27 -3.01410 0.00001 -0.00115 -0.00039 -0.00154 -3.01564 D28 -0.90912 0.00003 -0.00128 0.00002 -0.00125 -0.91037 D29 1.16940 0.00000 -0.00108 -0.00048 -0.00157 1.16783 D30 0.14499 -0.00002 -0.00131 -0.00009 -0.00139 0.14360 D31 2.24998 0.00000 -0.00143 0.00033 -0.00110 2.24887 D32 -1.95470 -0.00003 -0.00124 -0.00018 -0.00142 -1.95611 D33 -0.00489 -0.00008 0.00002 0.00005 0.00006 -0.00483 D34 3.13572 0.00002 0.00000 -0.00005 -0.00005 3.13568 D35 -3.13787 -0.00013 -0.00000 -0.00006 -0.00006 -3.13793 D36 0.00275 -0.00003 -0.00001 -0.00016 -0.00017 0.00257 D37 -0.00520 0.00007 -0.00008 0.00001 -0.00007 -0.00527 D38 -3.13918 0.00013 -0.00004 0.00015 0.00011 -3.13907 D39 3.13738 -0.00003 -0.00007 0.00010 0.00004 3.13741 D40 0.00340 0.00003 -0.00003 0.00024 0.00022 0.00361 D41 0.00425 0.00016 0.00011 0.00006 0.00017 0.00443 D42 -3.12613 0.00010 0.00004 -0.00039 -0.00034 -3.12647 D43 3.13827 0.00011 0.00007 -0.00007 -0.00001 3.13827 D44 0.00790 0.00004 -0.00000 -0.00052 -0.00053 0.00737 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003477 0.001800 NO RMS Displacement 0.000971 0.001200 YES Predicted change in Energy=-1.215836D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552614 0.300292 0.541215 2 7 0 0.485352 -0.571096 0.777932 3 6 0 1.399682 -0.426644 1.872369 4 6 0 2.474207 0.467782 1.779097 5 6 0 3.363907 0.526507 2.853139 6 6 0 3.210899 -0.281930 3.973606 7 6 0 2.147038 -1.172798 4.044488 8 6 0 1.242750 -1.239128 2.991927 9 1 0 0.399122 -1.918508 3.036923 10 1 0 2.015689 -1.806365 4.913160 11 1 0 3.922272 -0.215870 4.788218 12 1 0 4.198256 1.217191 2.802597 13 6 0 2.654968 1.352346 0.575818 14 1 0 3.606493 1.882760 0.624365 15 1 0 2.631541 0.773324 -0.350609 16 1 0 1.850403 2.089369 0.516844 17 8 0 -0.658459 1.367557 1.114505 18 6 0 -1.547402 -0.146507 -0.514577 19 1 0 -2.528404 -0.245910 -0.046777 20 1 0 -1.623815 0.633062 -1.273190 21 1 0 -1.284459 -1.089267 -0.996799 22 1 0 0.399663 -1.496165 0.384603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375763 0.000000 3 C 2.472219 1.433409 0.000000 4 C 3.274454 2.457060 1.401178 0.000000 5 C 4.553603 3.714472 2.393446 1.395916 0.000000 6 C 5.126823 4.210055 2.777885 2.433240 1.390118 7 C 4.661655 3.713978 2.415240 2.816121 2.405768 8 C 3.405750 2.433453 1.392181 2.429195 2.763338 9 H 3.472381 2.631729 2.140786 3.403305 3.847314 10 H 5.490727 4.579076 3.395513 3.899274 3.391706 11 H 6.190966 5.293487 3.861354 3.408677 2.146491 12 H 5.340909 4.591612 3.376319 2.140447 1.084314 13 C 3.375884 2.906495 2.534086 1.504330 2.524044 14 H 4.450762 3.973224 3.429413 2.148870 2.620249 15 H 3.340352 2.772580 2.810522 2.157257 3.295646 16 H 2.995977 3.001600 2.893253 2.147547 3.192414 17 O 1.216108 2.275952 2.833630 3.326390 4.462022 18 C 1.517870 2.446005 3.802800 4.670292 5.992947 19 H 2.132561 3.141434 4.375573 5.373014 6.612523 20 H 2.133137 3.178943 4.489883 5.112490 6.474204 21 H 2.198172 2.559375 3.984446 4.925197 6.248204 22 H 2.039268 1.008862 2.087430 3.178904 4.355642 6 7 8 9 10 6 C 0.000000 7 C 1.389414 0.000000 8 C 2.398652 1.389251 0.000000 9 H 3.385536 2.150925 1.084108 0.000000 10 H 2.152949 1.083167 2.147168 2.479140 0.000000 11 H 1.083516 2.149489 3.384310 4.287027 2.486029 12 H 2.143245 3.385534 3.847645 4.931626 4.284853 13 C 3.811152 4.320419 3.814143 4.673795 5.403579 14 H 4.007467 4.812867 4.575895 5.527866 5.876569 15 H 4.488659 4.831047 4.141408 4.868781 5.894178 16 H 4.407177 4.813937 4.192156 4.951776 5.876364 17 O 5.085981 4.786336 3.732843 3.951252 5.626245 18 C 6.542442 5.957116 4.612411 4.420644 6.701573 19 H 7.007451 6.281506 4.943865 4.569157 6.905416 20 H 7.193090 6.764478 5.469325 5.401838 7.580747 21 H 6.750182 6.098911 4.724318 4.448932 6.806822 22 H 4.717877 4.068494 2.752272 2.685735 4.818257 11 12 13 14 15 11 H 0.000000 12 H 2.464249 0.000000 13 C 4.670083 2.712665 0.000000 14 H 4.673504 2.353266 1.090456 0.000000 15 H 5.389994 3.548848 1.092741 1.769732 0.000000 16 H 5.277442 3.390837 1.092706 1.771468 1.759155 17 O 6.081653 5.143923 3.356965 4.323828 3.650174 18 C 7.618515 6.773175 4.592976 5.654886 4.282118 19 H 8.061593 7.450339 5.459797 6.528294 5.268414 20 H 8.259566 7.130901 4.716374 5.702506 4.356476 21 H 7.831940 7.057997 4.894250 5.948321 4.384275 22 H 5.782712 5.257214 3.638266 4.664587 3.266863 16 17 18 19 20 16 H 0.000000 17 O 2.678171 0.000000 18 C 4.196194 2.395103 0.000000 19 H 4.994511 2.729202 1.091368 0.000000 20 H 4.170760 2.678149 1.090441 1.759251 0.000000 21 H 4.714043 3.299313 1.091088 1.777974 1.777068 22 H 3.870166 3.138993 2.534001 3.212911 3.372884 21 22 21 H 0.000000 22 H 2.215875 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2096324 0.7539862 0.6297651 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.1652391791 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.04D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000448 -0.000176 0.000619 Rot= 1.000000 0.000007 -0.000040 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725878289 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001537846 0.001408173 -0.001441461 2 7 -0.003010449 -0.001292460 0.002660773 3 6 0.002853986 -0.001863060 -0.002136698 4 6 -0.001382897 0.001752030 0.000917665 5 6 0.000000814 0.000004386 -0.000007151 6 6 -0.000008066 -0.000001961 -0.000000558 7 6 0.000004737 -0.000009117 0.000001422 8 6 0.000006950 0.000008875 0.000015194 9 1 -0.000001905 -0.000001817 -0.000007595 10 1 -0.000002240 0.000003155 0.000001760 11 1 0.000001258 0.000000274 -0.000000303 12 1 0.000000019 -0.000002147 0.000002679 13 6 0.000021852 0.000002363 0.000004145 14 1 -0.000005676 -0.000002846 0.000003669 15 1 -0.000008968 -0.000002192 -0.000002030 16 1 0.000000457 -0.000002286 -0.000003691 17 8 -0.000001865 -0.000002784 -0.000002800 18 6 0.000003181 -0.000011895 -0.000008879 19 1 -0.000001283 0.000004024 0.000000687 20 1 -0.000002035 0.000001872 0.000001146 21 1 0.000001382 0.000004335 0.000002489 22 1 -0.000007097 0.000003078 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010449 RMS 0.000837079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002493360 RMS 0.000366815 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 32 out of 41 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= -1.22D-07 DEPred=-1.22D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.15D-03 DXMaxT set to 4.23D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00015 0.00124 0.00312 0.01588 0.01707 Eigenvalues --- 0.01881 0.01902 0.02024 0.02192 0.02273 Eigenvalues --- 0.02347 0.02457 0.02592 0.04322 0.05753 Eigenvalues --- 0.05992 0.06140 0.06705 0.11389 0.12198 Eigenvalues --- 0.13920 0.14537 0.15018 0.15106 0.15547 Eigenvalues --- 0.15787 0.15825 0.16123 0.16404 0.18376 Eigenvalues --- 0.20587 0.21144 0.22125 0.22871 0.23262 Eigenvalues --- 0.24274 0.25364 0.30804 0.32785 0.32935 Eigenvalues --- 0.33241 0.34218 0.34304 0.34589 0.34731 Eigenvalues --- 0.35374 0.35503 0.35611 0.35679 0.36301 Eigenvalues --- 0.37834 0.42100 0.42880 0.46028 0.46817 Eigenvalues --- 0.47225 0.47686 0.48784 0.888571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.11903478D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34785 -0.20313 -0.13164 -0.01308 Iteration 1 RMS(Cart)= 0.00061509 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59981 -0.00002 0.00002 -0.00007 -0.00005 2.59977 R2 2.29811 -0.00000 -0.00003 0.00003 -0.00001 2.29810 R3 2.86836 0.00000 -0.00002 0.00004 0.00002 2.86838 R4 2.70875 0.00001 -0.00004 0.00006 0.00002 2.70877 R5 1.90647 -0.00000 -0.00001 0.00000 -0.00000 1.90647 R6 2.64784 -0.00001 0.00001 -0.00002 -0.00001 2.64784 R7 2.63084 -0.00001 -0.00000 0.00002 0.00002 2.63086 R8 2.63790 -0.00000 0.00001 -0.00000 0.00000 2.63790 R9 2.84277 -0.00000 -0.00003 0.00002 -0.00001 2.84276 R10 2.62694 0.00001 -0.00002 0.00002 -0.00000 2.62694 R11 2.04906 -0.00000 0.00000 -0.00001 -0.00001 2.04905 R12 2.62561 0.00001 0.00003 -0.00003 0.00000 2.62561 R13 2.04755 0.00000 0.00001 -0.00000 0.00000 2.04755 R14 2.62530 -0.00000 -0.00001 -0.00000 -0.00001 2.62529 R15 2.04689 -0.00000 -0.00001 0.00001 -0.00000 2.04689 R16 2.04867 0.00000 0.00000 0.00001 0.00001 2.04867 R17 2.06066 -0.00001 -0.00002 -0.00000 -0.00002 2.06064 R18 2.06498 0.00000 -0.00000 -0.00000 -0.00000 2.06498 R19 2.06491 -0.00000 0.00004 -0.00004 0.00001 2.06492 R20 2.06239 0.00000 0.00002 0.00000 0.00002 2.06241 R21 2.06063 0.00000 0.00001 -0.00003 -0.00001 2.06062 R22 2.06186 -0.00000 0.00001 -0.00002 -0.00001 2.06185 A1 2.14173 0.00001 -0.00002 0.00006 0.00004 2.14176 A2 2.01275 -0.00001 -0.00007 0.00003 -0.00003 2.01271 A3 2.12845 0.00000 0.00009 -0.00009 -0.00000 2.12845 A4 2.15172 0.00014 -0.00015 0.00012 -0.00003 2.15169 A5 2.03713 0.00042 -0.00006 -0.00003 -0.00009 2.03704 A6 2.03114 -0.00011 0.00006 -0.00007 -0.00002 2.03113 A7 2.09748 0.00000 -0.00011 0.00011 -0.00000 2.09748 A8 2.07520 -0.00000 0.00015 -0.00014 0.00002 2.07522 A9 2.10891 0.00004 -0.00004 0.00003 -0.00001 2.10890 A10 2.05376 -0.00003 0.00004 -0.00005 -0.00001 2.05376 A11 2.11852 0.00002 -0.00003 0.00007 0.00004 2.11855 A12 2.11077 0.00001 -0.00002 -0.00001 -0.00003 2.11075 A13 2.12416 -0.00000 -0.00003 0.00003 0.00000 2.12416 A14 2.07301 0.00000 0.00002 -0.00000 0.00002 2.07302 A15 2.08599 -0.00000 0.00001 -0.00003 -0.00002 2.08597 A16 2.09241 0.00001 0.00001 0.00001 0.00002 2.09243 A17 2.09239 -0.00001 0.00002 -0.00003 -0.00001 2.09238 A18 2.09838 -0.00000 -0.00003 0.00002 -0.00001 2.09837 A19 2.08330 -0.00001 -0.00001 -0.00002 -0.00003 2.08327 A20 2.10459 0.00000 -0.00002 0.00002 0.00001 2.10460 A21 2.09527 0.00001 0.00003 -0.00000 0.00003 2.09529 A22 2.10371 -0.00002 0.00002 0.00000 0.00003 2.10373 A23 2.07925 0.00000 -0.00004 -0.00002 -0.00007 2.07918 A24 2.10018 0.00002 0.00002 0.00002 0.00004 2.10022 A25 1.93399 -0.00000 0.00008 -0.00007 0.00001 1.93400 A26 1.94334 -0.00000 -0.00001 -0.00001 -0.00002 1.94332 A27 1.92976 0.00000 -0.00003 0.00002 -0.00001 1.92975 A28 1.89040 0.00001 0.00018 -0.00006 0.00011 1.89051 A29 1.89317 0.00000 0.00003 -0.00002 0.00001 1.89317 A30 1.87115 -0.00000 -0.00025 0.00015 -0.00010 1.87105 A31 1.89417 -0.00000 0.00005 -0.00006 -0.00001 1.89417 A32 1.89588 0.00000 0.00008 -0.00007 0.00001 1.89589 A33 1.98648 -0.00000 -0.00006 0.00005 -0.00000 1.98648 A34 1.87583 -0.00000 -0.00002 -0.00002 -0.00004 1.87580 A35 1.90431 0.00000 -0.00002 0.00001 -0.00001 1.90429 A36 1.90407 0.00000 -0.00003 0.00008 0.00005 1.90412 D1 0.19940 -0.00065 0.00066 -0.00050 0.00017 0.19956 D2 2.95233 0.00065 0.00021 -0.00045 -0.00024 2.95210 D3 -2.96646 -0.00065 0.00068 -0.00043 0.00025 -2.96622 D4 -0.21353 0.00065 0.00023 -0.00039 -0.00016 -0.21369 D5 2.07069 0.00000 -0.00151 -0.00026 -0.00177 2.06891 D6 -2.17806 -0.00000 -0.00147 -0.00034 -0.00181 -2.17987 D7 -0.05322 -0.00000 -0.00149 -0.00026 -0.00175 -0.05497 D8 -1.09497 0.00000 -0.00150 -0.00019 -0.00169 -1.09666 D9 0.93947 -0.00000 -0.00145 -0.00028 -0.00173 0.93773 D10 3.06431 -0.00000 -0.00147 -0.00019 -0.00167 3.06264 D11 -1.41371 0.00249 -0.00000 0.00000 0.00000 -1.41371 D12 1.78804 0.00166 -0.00008 0.00003 -0.00005 1.78799 D13 2.11531 0.00109 0.00047 -0.00005 0.00042 2.11573 D14 -0.96612 0.00026 0.00039 -0.00002 0.00037 -0.96575 D15 -3.09629 -0.00046 0.00006 -0.00012 -0.00006 -3.09636 D16 0.06239 -0.00050 0.00038 -0.00050 -0.00012 0.06227 D17 -0.01604 0.00038 0.00015 -0.00016 -0.00001 -0.01606 D18 -3.14054 0.00035 0.00047 -0.00054 -0.00007 -3.14061 D19 3.08752 0.00044 -0.00001 0.00004 0.00003 3.08754 D20 -0.06465 0.00050 0.00013 0.00003 0.00016 -0.06449 D21 0.00649 -0.00040 -0.00009 0.00007 -0.00002 0.00647 D22 3.13752 -0.00034 0.00005 0.00006 0.00011 3.13762 D23 0.01530 -0.00015 -0.00009 0.00009 0.00001 0.01530 D24 -3.13473 -0.00010 -0.00005 0.00003 -0.00002 -3.13474 D25 3.13988 -0.00012 -0.00041 0.00047 0.00006 3.13994 D26 -0.01015 -0.00007 -0.00037 0.00041 0.00004 -0.01011 D27 -3.01564 0.00002 0.00046 0.00021 0.00067 -3.01497 D28 -0.91037 0.00002 0.00073 0.00008 0.00081 -0.90956 D29 1.16783 0.00001 0.00039 0.00027 0.00066 1.16849 D30 0.14360 -0.00002 0.00079 -0.00018 0.00062 0.14422 D31 2.24887 -0.00001 0.00106 -0.00031 0.00075 2.24963 D32 -1.95611 -0.00002 0.00073 -0.00012 0.00060 -1.95551 D33 -0.00483 -0.00008 -0.00003 0.00007 0.00003 -0.00479 D34 3.13568 0.00002 -0.00003 0.00001 -0.00002 3.13566 D35 -3.13793 -0.00013 -0.00008 0.00013 0.00006 -3.13787 D36 0.00257 -0.00003 -0.00007 0.00007 0.00000 0.00258 D37 -0.00527 0.00008 0.00010 -0.00016 -0.00007 -0.00534 D38 -3.13907 0.00013 0.00012 -0.00009 0.00003 -3.13904 D39 3.13741 -0.00003 0.00009 -0.00010 -0.00002 3.13740 D40 0.00361 0.00003 0.00012 -0.00003 0.00009 0.00370 D41 0.00443 0.00016 -0.00003 0.00010 0.00007 0.00449 D42 -3.12647 0.00010 -0.00017 0.00011 -0.00007 -3.12654 D43 3.13827 0.00010 -0.00006 0.00003 -0.00004 3.13823 D44 0.00737 0.00005 -0.00020 0.00003 -0.00017 0.00720 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003167 0.001800 NO RMS Displacement 0.000615 0.001200 YES Predicted change in Energy=-9.117409D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552489 0.300371 0.541083 2 7 0 0.485419 -0.571043 0.777811 3 6 0 1.399711 -0.426612 1.872300 4 6 0 2.474254 0.467790 1.779072 5 6 0 3.363861 0.526548 2.853193 6 6 0 3.210745 -0.281841 3.973680 7 6 0 2.146897 -1.172732 4.044511 8 6 0 1.242690 -1.239050 2.991890 9 1 0 0.399082 -1.918470 3.036749 10 1 0 2.015460 -1.806234 4.913215 11 1 0 3.922065 -0.215761 4.788338 12 1 0 4.198239 1.217197 2.802704 13 6 0 2.655210 1.352261 0.575761 14 1 0 3.607033 1.882135 0.624062 15 1 0 2.631084 0.773258 -0.350660 16 1 0 1.851032 2.089730 0.516998 17 8 0 -0.658259 1.367709 1.114244 18 6 0 -1.547424 -0.146573 -0.514524 19 1 0 -2.528022 -0.247586 -0.046191 20 1 0 -1.625271 0.633654 -1.272303 21 1 0 -1.283689 -1.088559 -0.997811 22 1 0 0.399462 -1.496191 0.384731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375739 0.000000 3 C 2.472190 1.433420 0.000000 4 C 3.274419 2.457063 1.401174 0.000000 5 C 4.553549 3.714477 2.393439 1.395919 0.000000 6 C 5.126755 4.210061 2.777877 2.433242 1.390118 7 C 4.661623 3.714009 2.415261 2.816148 2.405783 8 C 3.405722 2.433483 1.392191 2.429194 2.763321 9 H 3.472332 2.631693 2.140757 3.403281 3.847300 10 H 5.490691 4.579115 3.395537 3.899299 3.391718 11 H 6.190896 5.293494 3.861348 3.408677 2.146485 12 H 5.340872 4.591625 3.376317 2.140457 1.084312 13 C 3.375945 2.906529 2.534103 1.504324 2.524021 14 H 4.450898 3.973185 3.429385 2.148863 2.620262 15 H 3.339755 2.772087 2.810252 2.157235 3.295831 16 H 2.996548 3.002105 2.893529 2.147539 3.192177 17 O 1.216105 2.275950 2.833633 3.326332 4.461944 18 C 1.517880 2.445968 3.802756 4.670323 5.992940 19 H 2.132576 3.140770 4.374899 5.372719 6.612110 20 H 2.133145 3.179509 4.490345 5.113169 6.474768 21 H 2.198175 2.559375 3.984513 4.924981 6.248081 22 H 2.039189 1.008861 2.087429 3.179021 4.355737 6 7 8 9 10 6 C 0.000000 7 C 1.389416 0.000000 8 C 2.398625 1.389244 0.000000 9 H 3.385534 2.150946 1.084111 0.000000 10 H 2.152953 1.083166 2.147175 2.479195 0.000000 11 H 1.083518 2.149487 3.384287 4.287038 2.486029 12 H 2.143232 3.385535 3.847624 4.931610 4.284847 13 C 3.811136 4.320440 3.814156 4.673783 5.403599 14 H 4.007465 4.812867 4.575864 5.527803 5.876564 15 H 4.488781 4.831029 4.141215 4.868446 5.894163 16 H 4.407019 4.813994 4.192368 4.952067 5.876419 17 O 5.085920 4.786356 3.732875 3.951324 5.626266 18 C 6.542357 5.956997 4.612286 4.420411 6.701416 19 H 7.006710 6.280494 4.942793 4.567746 6.904225 20 H 7.193435 6.764672 5.469512 5.401783 7.580806 21 H 6.750292 6.099263 4.724717 4.449510 6.807325 22 H 4.717893 4.068433 2.752169 2.685427 4.818169 11 12 13 14 15 11 H 0.000000 12 H 2.464220 0.000000 13 C 4.670055 2.712647 0.000000 14 H 4.673500 2.353327 1.090444 0.000000 15 H 5.390184 3.549191 1.092740 1.769793 0.000000 16 H 5.277197 3.390449 1.092710 1.771468 1.759093 17 O 6.081588 5.143843 3.356975 4.324076 3.649533 18 C 7.618428 6.773220 4.593186 5.655127 4.281690 19 H 8.060850 7.450126 5.460058 6.528695 5.267941 20 H 8.259892 7.131582 4.717441 5.703675 4.357232 21 H 7.832060 7.057758 4.893736 5.947660 4.382992 22 H 5.782732 5.257354 3.638485 4.664642 3.266701 16 17 18 19 20 16 H 0.000000 17 O 2.678537 0.000000 18 C 4.196974 2.395109 0.000000 19 H 4.995633 2.729799 1.091381 0.000000 20 H 4.172102 2.677603 1.090433 1.759232 0.000000 21 H 4.714090 3.299271 1.091082 1.777971 1.777088 22 H 3.870837 3.138931 2.533869 3.211677 3.373654 21 22 21 H 0.000000 22 H 2.215983 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2095568 0.7540012 0.6297684 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.1658272809 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.04D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000128 0.000018 -0.000132 Rot= 1.000000 0.000018 0.000013 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725878298 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001517804 0.001421515 -0.001454799 2 7 -0.002990960 -0.001306653 0.002676313 3 6 0.002850650 -0.001859803 -0.002133621 4 6 -0.001375910 0.001750659 0.000917750 5 6 -0.000001652 -0.000001340 -0.000002737 6 6 -0.000001668 -0.000002518 0.000001823 7 6 0.000001473 0.000001968 0.000000730 8 6 0.000000316 -0.000000406 -0.000002224 9 1 -0.000001675 0.000000442 0.000000135 10 1 -0.000001297 0.000000101 0.000000157 11 1 0.000000289 0.000000858 -0.000000472 12 1 0.000000678 -0.000000456 0.000000986 13 6 -0.000000833 -0.000000722 0.000000977 14 1 0.000000722 -0.000001412 -0.000000318 15 1 0.000001278 -0.000000974 -0.000000898 16 1 0.000001239 0.000000193 0.000000034 17 8 0.000000856 -0.000000477 -0.000000373 18 6 -0.000003087 -0.000002354 -0.000004860 19 1 0.000000240 0.000000791 0.000000178 20 1 0.000000979 0.000000963 0.000001163 21 1 0.000001669 0.000000788 0.000002621 22 1 -0.000001112 -0.000001161 -0.000002564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002990960 RMS 0.000836610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002495813 RMS 0.000367153 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 32 out of 41 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= -9.33D-09 DEPred=-9.12D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.65D-03 DXMaxT set to 4.23D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00015 0.00117 0.00314 0.01643 0.01760 Eigenvalues --- 0.01869 0.01939 0.02008 0.02199 0.02276 Eigenvalues --- 0.02351 0.02463 0.02599 0.04321 0.05868 Eigenvalues --- 0.06075 0.06152 0.06760 0.11458 0.12277 Eigenvalues --- 0.13363 0.14495 0.15063 0.15136 0.15530 Eigenvalues --- 0.15779 0.15840 0.16146 0.16415 0.18435 Eigenvalues --- 0.20601 0.20993 0.22063 0.22588 0.23643 Eigenvalues --- 0.24269 0.25315 0.30814 0.32773 0.32923 Eigenvalues --- 0.33412 0.34226 0.34403 0.34655 0.34716 Eigenvalues --- 0.35296 0.35526 0.35608 0.35653 0.36297 Eigenvalues --- 0.38259 0.42449 0.43039 0.46015 0.46863 Eigenvalues --- 0.47230 0.47678 0.48990 0.890661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.43105351D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10702 -0.06567 -0.03504 -0.00339 -0.00291 Iteration 1 RMS(Cart)= 0.00009646 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59977 0.00000 -0.00001 0.00002 0.00001 2.59978 R2 2.29810 -0.00000 -0.00000 -0.00000 -0.00000 2.29810 R3 2.86838 0.00000 0.00000 0.00000 0.00000 2.86838 R4 2.70877 -0.00000 -0.00000 -0.00000 -0.00000 2.70877 R5 1.90647 0.00000 -0.00000 0.00000 0.00000 1.90647 R6 2.64784 -0.00001 0.00000 -0.00000 0.00000 2.64784 R7 2.63086 -0.00001 0.00000 -0.00001 -0.00000 2.63086 R8 2.63790 -0.00000 0.00000 -0.00001 -0.00000 2.63790 R9 2.84276 -0.00000 -0.00000 0.00000 -0.00000 2.84276 R10 2.62694 0.00001 -0.00000 0.00000 0.00000 2.62695 R11 2.04905 0.00000 -0.00000 0.00000 0.00000 2.04905 R12 2.62561 0.00001 0.00000 -0.00001 -0.00000 2.62561 R13 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R14 2.62529 0.00000 -0.00000 0.00001 0.00000 2.62529 R15 2.04689 0.00000 -0.00000 0.00000 0.00000 2.04689 R16 2.04867 0.00000 0.00000 0.00000 0.00000 2.04868 R17 2.06064 -0.00000 -0.00000 0.00000 -0.00000 2.06064 R18 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R19 2.06492 -0.00000 0.00000 -0.00000 0.00000 2.06492 R20 2.06241 0.00000 0.00000 -0.00000 0.00000 2.06241 R21 2.06062 -0.00000 -0.00000 -0.00000 -0.00000 2.06062 R22 2.06185 -0.00000 -0.00000 -0.00000 -0.00000 2.06184 A1 2.14176 0.00000 0.00001 -0.00000 0.00000 2.14177 A2 2.01271 -0.00000 -0.00001 -0.00001 -0.00002 2.01270 A3 2.12845 0.00000 0.00001 0.00001 0.00001 2.12846 A4 2.15169 0.00014 0.00001 -0.00002 -0.00001 2.15168 A5 2.03704 0.00042 -0.00001 0.00001 0.00000 2.03704 A6 2.03113 -0.00012 0.00002 0.00001 0.00003 2.03116 A7 2.09748 -0.00000 -0.00000 0.00000 0.00000 2.09748 A8 2.07522 -0.00000 0.00001 -0.00001 -0.00000 2.07521 A9 2.10890 0.00005 -0.00001 0.00001 0.00000 2.10890 A10 2.05376 -0.00002 0.00000 -0.00001 -0.00001 2.05375 A11 2.11855 0.00002 0.00001 0.00000 0.00001 2.11856 A12 2.11075 0.00001 -0.00001 0.00000 -0.00000 2.11074 A13 2.12416 -0.00000 -0.00000 0.00001 0.00000 2.12416 A14 2.07302 0.00000 0.00000 0.00000 0.00001 2.07303 A15 2.08597 0.00000 -0.00000 -0.00001 -0.00001 2.08596 A16 2.09243 0.00001 0.00000 -0.00000 0.00000 2.09243 A17 2.09238 -0.00001 0.00000 -0.00001 -0.00001 2.09237 A18 2.09837 -0.00000 -0.00000 0.00001 0.00001 2.09838 A19 2.08327 -0.00000 -0.00001 0.00000 -0.00000 2.08327 A20 2.10460 0.00000 -0.00000 0.00001 0.00001 2.10460 A21 2.09529 0.00000 0.00001 -0.00001 -0.00000 2.09529 A22 2.10373 -0.00002 0.00001 -0.00001 0.00000 2.10373 A23 2.07918 0.00001 -0.00001 0.00001 -0.00001 2.07918 A24 2.10022 0.00001 0.00001 -0.00000 0.00000 2.10023 A25 1.93400 -0.00000 0.00001 -0.00001 -0.00001 1.93399 A26 1.94332 0.00000 -0.00000 0.00001 0.00000 1.94332 A27 1.92975 0.00000 -0.00000 0.00000 0.00000 1.92976 A28 1.89051 -0.00000 0.00003 -0.00003 -0.00000 1.89051 A29 1.89317 -0.00000 0.00000 -0.00000 0.00000 1.89318 A30 1.87105 0.00000 -0.00003 0.00003 0.00000 1.87105 A31 1.89417 0.00000 0.00000 -0.00000 0.00000 1.89417 A32 1.89589 -0.00000 0.00001 -0.00001 -0.00000 1.89589 A33 1.98648 -0.00000 -0.00000 -0.00002 -0.00003 1.98646 A34 1.87580 0.00000 -0.00001 0.00001 0.00001 1.87580 A35 1.90429 0.00000 -0.00000 0.00000 -0.00000 1.90429 A36 1.90412 0.00000 0.00000 0.00002 0.00002 1.90414 D1 0.19956 -0.00065 -0.00002 0.00001 -0.00001 0.19955 D2 2.95210 0.00065 0.00005 0.00003 0.00008 2.95217 D3 -2.96622 -0.00065 0.00000 0.00002 0.00002 -2.96620 D4 -0.21369 0.00065 0.00007 0.00004 0.00011 -0.21358 D5 2.06891 -0.00000 -0.00026 -0.00002 -0.00028 2.06863 D6 -2.17987 -0.00000 -0.00027 -0.00001 -0.00027 -2.18015 D7 -0.05497 -0.00000 -0.00026 -0.00000 -0.00026 -0.05523 D8 -1.09666 -0.00000 -0.00024 -0.00001 -0.00025 -1.09691 D9 0.93773 0.00000 -0.00024 0.00000 -0.00024 0.93749 D10 3.06264 0.00000 -0.00024 0.00000 -0.00023 3.06241 D11 -1.41371 0.00250 -0.00000 0.00000 -0.00000 -1.41371 D12 1.78799 0.00166 -0.00002 0.00004 0.00002 1.78801 D13 2.11573 0.00109 -0.00007 -0.00002 -0.00008 2.11564 D14 -0.96575 0.00026 -0.00008 0.00002 -0.00007 -0.96582 D15 -3.09636 -0.00046 -0.00001 0.00003 0.00002 -3.09634 D16 0.06227 -0.00049 -0.00001 0.00001 0.00001 0.06228 D17 -0.01606 0.00038 0.00000 -0.00000 0.00000 -0.01605 D18 -3.14061 0.00035 0.00001 -0.00002 -0.00001 -3.14062 D19 3.08754 0.00044 0.00001 -0.00002 -0.00001 3.08753 D20 -0.06449 0.00050 0.00004 -0.00006 -0.00002 -0.06451 D21 0.00647 -0.00040 -0.00000 0.00001 0.00001 0.00648 D22 3.13762 -0.00034 0.00003 -0.00002 0.00000 3.13762 D23 0.01530 -0.00015 -0.00001 -0.00000 -0.00001 0.01530 D24 -3.13474 -0.00010 -0.00001 0.00000 -0.00000 -3.13474 D25 3.13994 -0.00012 -0.00001 0.00002 0.00001 3.13994 D26 -0.01011 -0.00007 -0.00001 0.00002 0.00001 -0.01010 D27 -3.01497 0.00002 0.00012 0.00002 0.00013 -3.01484 D28 -0.90956 0.00001 0.00015 -0.00002 0.00013 -0.90943 D29 1.16849 0.00002 0.00011 0.00003 0.00013 1.16862 D30 0.14422 -0.00001 0.00012 -0.00000 0.00012 0.14433 D31 2.24963 -0.00002 0.00015 -0.00004 0.00011 2.24974 D32 -1.95551 -0.00001 0.00011 0.00001 0.00012 -1.95539 D33 -0.00479 -0.00008 0.00001 -0.00000 0.00000 -0.00479 D34 3.13566 0.00003 -0.00000 0.00001 0.00001 3.13566 D35 -3.13787 -0.00013 0.00001 -0.00001 -0.00000 -3.13787 D36 0.00258 -0.00003 -0.00000 0.00000 0.00000 0.00258 D37 -0.00534 0.00008 -0.00001 0.00001 0.00001 -0.00534 D38 -3.13904 0.00013 0.00001 -0.00001 0.00000 -3.13904 D39 3.13740 -0.00003 0.00001 -0.00000 0.00000 3.13740 D40 0.00370 0.00002 0.00002 -0.00002 0.00000 0.00370 D41 0.00449 0.00016 0.00000 -0.00002 -0.00001 0.00448 D42 -3.12654 0.00010 -0.00002 0.00002 -0.00000 -3.12654 D43 3.13823 0.00011 -0.00001 0.00000 -0.00001 3.13822 D44 0.00720 0.00005 -0.00004 0.00004 -0.00000 0.00720 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.694791D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3757 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2161 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5179 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4334 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0089 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4012 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3922 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3959 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5043 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3901 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3894 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3892 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0841 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0904 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0927 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0927 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0914 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0904 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0911 -DE/DX = 0.0 ! ! A1 A(2,1,17) 122.714 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.32 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.951 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.2829 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 116.7136 -DE/DX = 0.0004 ! ! A6 A(3,2,22) 116.3751 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 120.1765 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.9013 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.831 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.6716 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.3842 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.9369 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.7053 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.7754 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5175 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.8877 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.8846 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.2277 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.3626 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.5846 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0513 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.535 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.1284 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.3339 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.8099 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.3438 -DE/DX = 0.0 ! ! A27 A(4,13,16) 110.5667 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3185 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4709 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.2033 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5278 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.6266 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.8171 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4751 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.108 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.098 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 11.4341 -DE/DX = -0.0006 ! ! D2 D(17,1,2,22) 169.1426 -DE/DX = 0.0006 ! ! D3 D(18,1,2,3) -169.9518 -DE/DX = -0.0006 ! ! D4 D(18,1,2,22) -12.2433 -DE/DX = 0.0006 ! ! D5 D(2,1,18,19) 118.5401 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -124.8976 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -3.1493 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -62.8342 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 53.7282 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 175.4765 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -80.9999 -DE/DX = 0.0025 ! ! D12 D(1,2,3,8) 102.4443 -DE/DX = 0.0017 ! ! D13 D(22,2,3,4) 121.2224 -DE/DX = 0.0011 ! ! D14 D(22,2,3,8) -55.3334 -DE/DX = 0.0003 ! ! D15 D(2,3,4,5) -177.4083 -DE/DX = -0.0005 ! ! D16 D(2,3,4,13) 3.568 -DE/DX = -0.0005 ! ! D17 D(8,3,4,5) -0.9199 -DE/DX = 0.0004 ! ! D18 D(8,3,4,13) -179.9436 -DE/DX = 0.0004 ! ! D19 D(2,3,8,7) 176.9032 -DE/DX = 0.0004 ! ! D20 D(2,3,8,9) -3.6949 -DE/DX = 0.0005 ! ! D21 D(4,3,8,7) 0.3707 -DE/DX = -0.0004 ! ! D22 D(4,3,8,9) 179.7726 -DE/DX = -0.0003 ! ! D23 D(3,4,5,6) 0.8769 -DE/DX = -0.0001 ! ! D24 D(3,4,5,12) -179.6074 -DE/DX = -0.0001 ! ! D25 D(13,4,5,6) 179.9052 -DE/DX = -0.0001 ! ! D26 D(13,4,5,12) -0.5791 -DE/DX = -0.0001 ! ! D27 D(3,4,13,14) -172.745 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -52.114 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 66.9495 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 8.263 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 128.894 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -112.0425 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.2747 -DE/DX = -0.0001 ! ! D34 D(4,5,6,11) 179.6598 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -179.7869 -DE/DX = -0.0001 ! ! D36 D(12,5,6,11) 0.1477 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.306 -DE/DX = 0.0001 ! ! D38 D(5,6,7,10) -179.8537 -DE/DX = 0.0001 ! ! D39 D(11,6,7,8) 179.7597 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.2119 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.2573 -DE/DX = 0.0002 ! ! D42 D(6,7,8,9) -179.1374 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) 179.8074 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) 0.4127 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02999761 RMS(Int)= 0.01151713 Iteration 2 RMS(Cart)= 0.00057627 RMS(Int)= 0.01151023 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.01151023 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01151023 Iteration 1 RMS(Cart)= 0.01631963 RMS(Int)= 0.00631533 Iteration 2 RMS(Cart)= 0.00891887 RMS(Int)= 0.00705531 Iteration 3 RMS(Cart)= 0.00488744 RMS(Int)= 0.00797516 Iteration 4 RMS(Cart)= 0.00268260 RMS(Int)= 0.00858682 Iteration 5 RMS(Cart)= 0.00147379 RMS(Int)= 0.00894806 Iteration 6 RMS(Cart)= 0.00081010 RMS(Int)= 0.00915326 Iteration 7 RMS(Cart)= 0.00044542 RMS(Int)= 0.00926795 Iteration 8 RMS(Cart)= 0.00024495 RMS(Int)= 0.00933156 Iteration 9 RMS(Cart)= 0.00013471 RMS(Int)= 0.00936670 Iteration 10 RMS(Cart)= 0.00007409 RMS(Int)= 0.00938608 Iteration 11 RMS(Cart)= 0.00004075 RMS(Int)= 0.00939675 Iteration 12 RMS(Cart)= 0.00002241 RMS(Int)= 0.00940262 Iteration 13 RMS(Cart)= 0.00001233 RMS(Int)= 0.00940585 Iteration 14 RMS(Cart)= 0.00000678 RMS(Int)= 0.00940763 Iteration 15 RMS(Cart)= 0.00000373 RMS(Int)= 0.00940861 Iteration 16 RMS(Cart)= 0.00000205 RMS(Int)= 0.00940915 Iteration 17 RMS(Cart)= 0.00000113 RMS(Int)= 0.00940944 Iteration 18 RMS(Cart)= 0.00000062 RMS(Int)= 0.00940961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505380 0.314842 0.515531 2 7 0 0.460440 -0.619294 0.812801 3 6 0 1.402783 -0.476427 1.883495 4 6 0 2.446071 0.453385 1.784000 5 6 0 3.344490 0.534558 2.849304 6 6 0 3.223011 -0.277814 3.971068 7 6 0 2.179321 -1.191488 4.055052 8 6 0 1.266570 -1.280653 3.011485 9 1 0 0.434812 -1.973646 3.068770 10 1 0 2.068419 -1.822790 4.928233 11 1 0 3.939677 -0.192685 4.779270 12 1 0 4.158707 1.248427 2.792215 13 6 0 2.586547 1.348867 0.583366 14 1 0 3.521419 1.908747 0.624875 15 1 0 2.571648 0.773713 -0.345649 16 1 0 1.758604 2.060502 0.536245 17 8 0 -0.539251 1.414136 1.035246 18 6 0 -1.515110 -0.107763 -0.536082 19 1 0 -2.507819 -0.112702 -0.081701 20 1 0 -1.522545 0.638617 -1.331420 21 1 0 -1.315471 -1.089464 -0.969194 22 1 0 0.350147 -1.551068 0.441943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376149 0.000000 3 C 2.477603 1.433460 0.000000 4 C 3.215473 2.456949 1.401034 0.000000 5 C 4.507357 3.714359 2.392718 1.395929 0.000000 6 C 5.117897 4.209876 2.776803 2.433424 1.390345 7 C 4.690934 3.714048 2.414536 2.816814 2.406384 8 C 3.451840 2.433404 1.392012 2.429986 2.763882 9 H 3.555301 2.631411 2.140914 3.403862 3.847788 10 H 5.537676 4.579387 3.395026 3.899974 3.392255 11 H 6.180258 5.293389 3.860292 3.408799 2.146602 12 H 5.273384 4.591692 3.375797 2.140493 1.084351 13 C 3.260954 2.906308 2.534428 1.504375 2.524292 14 H 4.332159 3.974405 3.429547 2.148958 2.620646 15 H 3.228048 2.782027 2.810369 2.157263 3.295785 16 H 2.858913 2.990488 2.894425 2.147633 3.192771 17 O 1.216429 2.276774 2.839938 3.224255 4.375832 18 C 1.517907 2.446211 3.808460 4.624784 5.957275 19 H 2.132895 3.141231 4.391708 5.323750 6.577177 20 H 2.133233 3.179977 4.487376 5.048768 6.416955 21 H 2.198347 2.559380 3.987801 4.910159 6.239680 22 H 2.054011 1.008912 2.083499 3.195597 4.371648 6 7 8 9 10 6 C 0.000000 7 C 1.389656 0.000000 8 C 2.398780 1.389279 0.000000 9 H 3.385859 2.151240 1.084131 0.000000 10 H 2.153184 1.083184 2.147277 2.479724 0.000000 11 H 1.083535 2.149640 3.384411 4.287389 2.486169 12 H 2.143509 3.386135 3.848218 4.932102 4.285353 13 C 3.811522 4.321093 3.814771 4.674001 5.404233 14 H 4.008379 4.814437 4.577393 5.529262 5.878305 15 H 4.490437 4.835505 4.146565 4.875685 5.899907 16 H 4.405703 4.809828 4.187151 4.943729 5.870733 17 O 5.063235 4.826918 3.798473 4.069531 5.694996 18 C 6.541644 5.991811 4.658182 4.503186 6.755868 19 H 7.021012 6.343957 5.017761 4.695493 6.997556 20 H 7.174714 6.787281 5.506686 5.478763 7.624750 21 H 6.757424 6.121032 4.748610 4.488923 6.838723 22 H 4.725383 4.065677 2.741442 2.661947 4.811766 11 12 13 14 15 11 H 0.000000 12 H 2.464380 0.000000 13 C 4.670434 2.713077 0.000000 14 H 4.674394 2.353619 1.090492 0.000000 15 H 5.391681 3.548280 1.092745 1.769825 0.000000 16 H 5.276097 3.392545 1.092765 1.771553 1.759148 17 O 6.054782 5.018486 3.158966 4.111214 3.463337 18 C 7.616751 6.716324 4.494277 5.548041 4.185076 19 H 8.075001 7.386111 5.341448 6.398220 5.162983 20 H 8.238171 7.046478 4.588627 5.557148 4.213362 21 H 7.840002 7.041346 4.856094 5.909808 4.355449 22 H 5.791574 5.278833 3.664847 4.696887 3.310585 16 17 18 19 20 16 H 0.000000 17 O 2.438632 0.000000 18 C 4.070438 2.395319 0.000000 19 H 4.827736 2.730214 1.091768 0.000000 20 H 4.034336 2.677575 1.090734 1.759842 0.000000 21 H 4.651728 3.299745 1.091411 1.778595 1.777738 22 H 3.877638 3.152058 2.553204 3.242078 3.383269 21 22 21 H 0.000000 22 H 2.231294 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2488297 0.7591111 0.6316671 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.5078135736 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.05D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.029609 -0.005340 -0.014755 Rot= 0.999992 0.002089 0.001509 0.003201 Ang= 0.47 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726325204 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001794381 -0.000816217 -0.002051585 2 7 -0.000082131 -0.001153490 0.003612607 3 6 -0.001103333 0.002370798 -0.001497222 4 6 -0.000302966 0.001384801 0.000076413 5 6 -0.000046515 -0.000339500 0.000253068 6 6 -0.000055437 0.000272389 0.000053852 7 6 0.000150600 -0.000121953 -0.000291971 8 6 0.000950781 -0.001435840 -0.000473590 9 1 -0.000008280 -0.000024876 0.000034963 10 1 -0.000038308 0.000034339 -0.000006151 11 1 0.000006333 -0.000037235 -0.000018845 12 1 -0.000063728 -0.000013725 -0.000010343 13 6 0.000886778 0.000543163 0.000154622 14 1 0.000292865 -0.000341825 -0.000058116 15 1 0.000094861 -0.000156890 -0.000160522 16 1 0.000476913 -0.000400933 0.000275334 17 8 -0.001029106 -0.000573535 0.000320254 18 6 -0.000138831 -0.000206080 0.000148355 19 1 0.000228726 -0.000012401 -0.000138060 20 1 0.000016934 -0.000105106 0.000130446 21 1 -0.000064719 0.000206424 0.000151519 22 1 -0.001965821 0.000927691 -0.000505029 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612607 RMS 0.000832321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003552239 RMS 0.000786915 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 33 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00015 0.00117 0.00312 0.01642 0.01756 Eigenvalues --- 0.01868 0.01938 0.02006 0.02199 0.02276 Eigenvalues --- 0.02351 0.02464 0.02599 0.04322 0.05868 Eigenvalues --- 0.06075 0.06152 0.06760 0.11532 0.12278 Eigenvalues --- 0.13370 0.14496 0.15063 0.15140 0.15531 Eigenvalues --- 0.15780 0.15839 0.16147 0.16415 0.18437 Eigenvalues --- 0.20624 0.20995 0.22062 0.22591 0.23644 Eigenvalues --- 0.24280 0.25315 0.30818 0.32774 0.32927 Eigenvalues --- 0.33412 0.34226 0.34403 0.34655 0.34716 Eigenvalues --- 0.35297 0.35527 0.35608 0.35653 0.36297 Eigenvalues --- 0.38263 0.42452 0.43044 0.46012 0.46860 Eigenvalues --- 0.47231 0.47679 0.48994 0.890661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.72395695D-04 EMin= 1.45355338D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04135373 RMS(Int)= 0.00109246 Iteration 2 RMS(Cart)= 0.00124990 RMS(Int)= 0.00009720 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00009719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009719 Iteration 1 RMS(Cart)= 0.00003028 RMS(Int)= 0.00001197 Iteration 2 RMS(Cart)= 0.00001658 RMS(Int)= 0.00001337 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00001511 Iteration 4 RMS(Cart)= 0.00000497 RMS(Int)= 0.00001626 Iteration 5 RMS(Cart)= 0.00000272 RMS(Int)= 0.00001694 Iteration 6 RMS(Cart)= 0.00000149 RMS(Int)= 0.00001732 Iteration 7 RMS(Cart)= 0.00000082 RMS(Int)= 0.00001754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60054 -0.00128 0.00000 -0.00116 -0.00116 2.59938 R2 2.29872 -0.00035 0.00000 -0.00056 -0.00056 2.29816 R3 2.86843 -0.00020 0.00000 0.00002 0.00002 2.86845 R4 2.70885 -0.00026 0.00000 -0.00536 -0.00536 2.70349 R5 1.90657 -0.00046 0.00000 -0.00048 -0.00048 1.90608 R6 2.64757 0.00195 0.00000 0.00249 0.00252 2.65009 R7 2.63052 0.00048 0.00000 0.00303 0.00305 2.63357 R8 2.63792 0.00023 0.00000 0.00131 0.00131 2.63923 R9 2.84286 -0.00022 0.00000 -0.00099 -0.00099 2.84187 R10 2.62737 -0.00039 0.00000 -0.00146 -0.00148 2.62589 R11 2.04913 -0.00006 0.00000 -0.00005 -0.00005 2.04908 R12 2.62607 -0.00043 0.00000 -0.00018 -0.00020 2.62587 R13 2.04758 -0.00001 0.00000 -0.00013 -0.00013 2.04745 R14 2.62536 -0.00029 0.00000 -0.00147 -0.00147 2.62389 R15 2.04692 -0.00002 0.00000 -0.00004 -0.00004 2.04688 R16 2.04871 0.00002 0.00000 0.00018 0.00018 2.04889 R17 2.06073 0.00007 0.00000 -0.00009 -0.00009 2.06064 R18 2.06499 0.00022 0.00000 0.00023 0.00023 2.06522 R19 2.06503 -0.00063 0.00000 -0.00105 -0.00105 2.06398 R20 2.06314 -0.00027 0.00000 -0.00095 -0.00095 2.06219 R21 2.06119 -0.00017 0.00000 -0.00026 -0.00026 2.06093 R22 2.06247 -0.00026 0.00000 -0.00067 -0.00067 2.06180 A1 2.14205 0.00093 0.00000 0.00420 0.00419 2.14624 A2 2.01256 -0.00063 0.00000 -0.00297 -0.00297 2.00958 A3 2.12831 -0.00029 0.00000 -0.00107 -0.00108 2.12724 A4 2.15924 0.00265 0.00000 0.01243 0.01225 2.17149 A5 2.06097 -0.00324 0.00000 -0.02630 -0.02643 2.03454 A6 2.02469 0.00071 0.00000 0.00386 0.00361 2.02830 A7 2.09744 0.00355 0.00000 0.01253 0.01215 2.10959 A8 2.07527 -0.00277 0.00000 -0.00974 -0.01009 2.06519 A9 2.11045 -0.00079 0.00000 -0.00310 -0.00337 2.10708 A10 2.05291 -0.00049 0.00000 -0.00163 -0.00164 2.05127 A11 2.11912 0.00230 0.00000 0.00828 0.00821 2.12733 A12 2.11105 -0.00180 0.00000 -0.00640 -0.00647 2.10458 A13 2.12412 0.00065 0.00000 0.00380 0.00377 2.12789 A14 2.07301 -0.00035 0.00000 -0.00293 -0.00294 2.07008 A15 2.08604 -0.00030 0.00000 -0.00091 -0.00091 2.08513 A16 2.09272 -0.00006 0.00000 -0.00173 -0.00179 2.09092 A17 2.09221 0.00004 0.00000 0.00086 0.00087 2.09308 A18 2.09824 0.00001 0.00000 0.00092 0.00093 2.09917 A19 2.08315 0.00011 0.00000 -0.00038 -0.00041 2.08274 A20 2.10460 -0.00003 0.00000 0.00062 0.00063 2.10523 A21 2.09538 -0.00008 0.00000 -0.00023 -0.00022 2.09516 A22 2.10286 0.00058 0.00000 0.00337 0.00338 2.10625 A23 2.07967 -0.00025 0.00000 -0.00137 -0.00138 2.07829 A24 2.10063 -0.00033 0.00000 -0.00204 -0.00205 2.09858 A25 1.93402 -0.00023 0.00000 -0.00137 -0.00137 1.93265 A26 1.94329 -0.00001 0.00000 -0.00311 -0.00311 1.94017 A27 1.92976 -0.00016 0.00000 0.00194 0.00194 1.93170 A28 1.89050 -0.00007 0.00000 0.00033 0.00032 1.89082 A29 1.89318 0.00028 0.00000 0.00380 0.00380 1.89698 A30 1.87106 0.00021 0.00000 -0.00144 -0.00144 1.86962 A31 1.89418 0.00005 0.00000 0.00026 0.00026 1.89444 A32 1.89568 -0.00002 0.00000 0.00044 0.00044 1.89611 A33 1.98633 -0.00003 0.00000 0.00014 0.00014 1.98647 A34 1.87588 -0.00000 0.00000 -0.00010 -0.00010 1.87578 A35 1.90436 -0.00003 0.00000 0.00060 0.00060 1.90496 A36 1.90433 0.00004 0.00000 -0.00134 -0.00134 1.90299 D1 0.15807 -0.00086 0.00000 -0.00386 -0.00406 0.15401 D2 2.99373 -0.00034 0.00000 -0.04258 -0.04239 2.95134 D3 -3.00768 -0.00037 0.00000 0.00385 0.00366 -3.00402 D4 -0.17202 0.00016 0.00000 -0.03487 -0.03467 -0.20669 D5 2.06864 -0.00025 0.00000 0.02135 0.02135 2.08999 D6 -2.18015 -0.00024 0.00000 0.02160 0.02161 -2.15855 D7 -0.05523 -0.00023 0.00000 0.02030 0.02030 -0.03493 D8 -1.09691 0.00026 0.00000 0.02907 0.02907 -1.06784 D9 0.93748 0.00027 0.00000 0.02933 0.02932 0.96681 D10 3.06241 0.00028 0.00000 0.02802 0.02802 3.09043 D11 -1.25664 -0.00020 0.00000 0.00000 -0.00000 -1.25664 D12 1.89251 0.00055 0.00000 0.04738 0.04741 1.93992 D13 2.18509 -0.00007 0.00000 0.04286 0.04301 2.22811 D14 -0.94894 0.00068 0.00000 0.09025 0.09042 -0.85851 D15 -3.12563 0.00027 0.00000 0.01900 0.01926 -3.10638 D16 0.03112 -0.00015 0.00000 0.00049 0.00064 0.03176 D17 0.00824 -0.00050 0.00000 -0.02937 -0.02932 -0.02108 D18 -3.11819 -0.00092 0.00000 -0.04789 -0.04794 3.11706 D19 3.11544 -0.00025 0.00000 -0.02024 -0.01990 3.09553 D20 -0.03318 -0.00038 0.00000 -0.02566 -0.02537 -0.05855 D21 -0.01854 0.00049 0.00000 0.02744 0.02737 0.00883 D22 3.11603 0.00036 0.00000 0.02202 0.02190 3.13793 D23 0.00591 0.00016 0.00000 0.01186 0.01194 0.01785 D24 -3.14082 0.00001 0.00000 0.00305 0.00309 -3.13773 D25 3.13241 0.00061 0.00000 0.03042 0.03044 -3.12033 D26 -0.01431 0.00047 0.00000 0.02161 0.02159 0.00727 D27 -3.01388 0.00048 0.00000 0.07886 0.07889 -2.93499 D28 -0.90850 0.00024 0.00000 0.07626 0.07628 -0.83222 D29 1.16955 0.00039 0.00000 0.07370 0.07373 1.24328 D30 0.14338 0.00004 0.00000 0.05969 0.05966 0.20304 D31 2.24876 -0.00021 0.00000 0.05708 0.05706 2.30582 D32 -1.95637 -0.00006 0.00000 0.05453 0.05450 -1.90187 D33 -0.00989 0.00020 0.00000 0.00787 0.00782 -0.00207 D34 3.13723 -0.00005 0.00000 -0.00282 -0.00285 3.13438 D35 3.13687 0.00034 0.00000 0.01675 0.01676 -3.12956 D36 0.00081 0.00009 0.00000 0.00607 0.00608 0.00689 D37 -0.00038 -0.00022 0.00000 -0.01045 -0.01048 -0.01086 D38 -3.13080 -0.00018 0.00000 -0.01127 -0.01123 3.14115 D39 3.13566 0.00003 0.00000 0.00028 0.00024 3.13590 D40 0.00524 0.00007 0.00000 -0.00054 -0.00052 0.00472 D41 0.01439 -0.00011 0.00000 -0.00694 -0.00687 0.00752 D42 -3.12010 0.00001 0.00000 -0.00146 -0.00135 -3.12144 D43 -3.13832 -0.00015 0.00000 -0.00612 -0.00612 3.13875 D44 0.01038 -0.00003 0.00000 -0.00064 -0.00059 0.00979 Item Value Threshold Converged? Maximum Force 0.003552 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.146272 0.001800 NO RMS Displacement 0.041168 0.001200 NO Predicted change in Energy=-3.025983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521335 0.322852 0.501094 2 7 0 0.446802 -0.598955 0.825248 3 6 0 1.386744 -0.443110 1.892444 4 6 0 2.438939 0.478929 1.795659 5 6 0 3.340853 0.543230 2.860070 6 6 0 3.226438 -0.283630 3.970969 7 6 0 2.188896 -1.205210 4.041983 8 6 0 1.270671 -1.277100 3.002932 9 1 0 0.444679 -1.977748 3.051673 10 1 0 2.087351 -1.856525 4.901469 11 1 0 3.948417 -0.210894 4.775552 12 1 0 4.159054 1.252657 2.805127 13 6 0 2.606952 1.369459 0.595535 14 1 0 3.581916 1.857610 0.610532 15 1 0 2.521832 0.800005 -0.333353 16 1 0 1.831103 2.137906 0.573837 17 8 0 -0.570651 1.432661 0.995937 18 6 0 -1.522954 -0.134264 -0.543837 19 1 0 -2.520284 -0.112665 -0.101429 20 1 0 -1.515348 0.578483 -1.369267 21 1 0 -1.326530 -1.133706 -0.934910 22 1 0 0.303546 -1.539984 0.491589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375534 0.000000 3 C 2.482603 1.430624 0.000000 4 C 3.234730 2.464171 1.402368 0.000000 5 C 4.530985 3.717609 2.393263 1.396622 0.000000 6 C 5.143311 4.209675 2.780318 2.435902 1.389562 7 C 4.713620 3.708075 2.417594 2.818655 2.404363 8 C 3.468475 2.425066 1.393627 2.430225 2.760373 9 H 3.568107 2.618786 2.141591 3.404394 3.844458 10 H 5.560415 4.570389 3.397473 3.901796 3.390781 11 H 6.207620 5.293089 3.863729 3.410885 2.146370 12 H 5.298975 4.596651 3.375546 2.139270 1.084324 13 C 3.300073 2.931496 2.540923 1.503853 2.519799 14 H 4.382251 3.988703 3.428613 2.147483 2.616511 15 H 3.191369 2.757751 2.790686 2.154682 3.306763 16 H 2.972150 3.077321 2.932204 2.148143 3.170047 17 O 1.216132 2.278554 2.855458 3.256808 4.423341 18 C 1.517919 2.443414 3.807518 4.641750 5.975132 19 H 2.132723 3.146237 4.398817 5.342548 6.599515 20 H 2.133463 3.170535 4.483810 5.065872 6.439816 21 H 2.198183 2.555156 3.979034 4.922942 6.244874 22 H 2.037321 1.008656 2.082989 3.215045 4.378894 6 7 8 9 10 6 C 0.000000 7 C 1.389548 0.000000 8 C 2.397728 1.388501 0.000000 9 H 3.384275 2.149377 1.084226 0.000000 10 H 2.153450 1.083161 2.146426 2.476855 0.000000 11 H 1.083466 2.150047 3.383682 4.285990 2.487473 12 H 2.142227 3.384146 3.844678 4.928781 4.284112 13 C 3.809202 4.322233 3.819095 4.681008 5.405370 14 H 4.000477 4.805854 4.570759 5.523712 5.868617 15 H 4.494210 4.824448 4.124386 4.846532 5.886364 16 H 4.399011 4.830370 4.228102 5.000044 5.894874 17 O 5.119996 4.883837 3.842043 4.109480 5.756466 18 C 6.554579 5.996207 4.657250 4.494185 6.756615 19 H 7.045456 6.366937 5.036298 4.712917 7.021419 20 H 7.193462 6.795926 5.506470 5.469984 7.630913 21 H 6.746835 6.093668 4.719386 4.443245 6.800027 22 H 4.714637 4.033846 2.703937 2.601073 4.767514 11 12 13 14 15 11 H 0.000000 12 H 2.463518 0.000000 13 C 4.665789 2.702769 0.000000 14 H 4.664807 2.348469 1.090445 0.000000 15 H 5.399812 3.568676 1.092866 1.770092 0.000000 16 H 5.258734 3.343901 1.092210 1.773487 1.757862 17 O 6.116268 5.067117 3.203355 4.192008 3.425013 18 C 7.631361 6.739757 4.540427 5.599984 4.156616 19 H 8.101770 7.411189 5.382471 6.451799 5.129296 20 H 8.260426 7.076646 4.634593 5.615858 4.173848 21 H 7.828538 7.055085 4.907176 5.952243 4.348677 22 H 5.779610 5.293037 3.712323 4.722870 3.328193 16 17 18 19 20 16 H 0.000000 17 O 2.538496 0.000000 18 C 4.202576 2.394376 0.000000 19 H 4.945262 2.719064 1.091264 0.000000 20 H 4.172072 2.686310 1.090597 1.759260 0.000000 21 H 4.790658 3.299358 1.091057 1.778276 1.776489 22 H 3.983349 3.139300 2.526710 3.219150 3.355454 21 22 21 H 0.000000 22 H 2.203885 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2419639 0.7538552 0.6258281 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.5113495540 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.004124 0.010593 -0.008021 Rot= 0.999999 -0.000590 0.000678 -0.001181 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726578578 A.U. after 13 cycles NFock= 13 Conv=0.14D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000825792 0.000769170 -0.000593602 2 7 -0.001273081 -0.000678424 0.001248311 3 6 0.001327089 -0.000937429 -0.001040705 4 6 -0.000662853 0.000621245 0.000558663 5 6 -0.000024245 0.000045044 -0.000067929 6 6 0.000003859 -0.000012941 0.000029980 7 6 -0.000007985 0.000015324 -0.000028383 8 6 0.000057048 0.000098514 -0.000023829 9 1 -0.000043650 -0.000001187 0.000022139 10 1 0.000001445 -0.000012610 -0.000005322 11 1 0.000000647 0.000015074 -0.000001521 12 1 -0.000001095 0.000009118 0.000026193 13 6 -0.000371642 -0.000102956 0.000030904 14 1 -0.000002523 -0.000002988 -0.000005492 15 1 0.000018032 0.000047684 -0.000041979 16 1 -0.000116302 0.000073072 -0.000019116 17 8 0.000309568 0.000045554 -0.000066690 18 6 -0.000098689 -0.000100728 -0.000000497 19 1 0.000038007 0.000037036 -0.000010264 20 1 0.000037432 0.000011385 0.000015517 21 1 -0.000054175 0.000006123 -0.000066307 22 1 0.000037319 0.000054920 0.000039930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327089 RMS 0.000398211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001598469 RMS 0.000306070 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 33 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.53D-04 DEPred=-3.03D-04 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 7.1136D-01 7.0893D-01 Trust test= 8.37D-01 RLast= 2.36D-01 DXMaxT set to 7.09D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00122 0.00302 0.01630 0.01712 Eigenvalues --- 0.01936 0.01940 0.02035 0.02202 0.02277 Eigenvalues --- 0.02375 0.02463 0.02598 0.04354 0.05870 Eigenvalues --- 0.06082 0.06154 0.06756 0.11370 0.12277 Eigenvalues --- 0.13399 0.14496 0.15064 0.15135 0.15535 Eigenvalues --- 0.15794 0.15840 0.16144 0.16430 0.19094 Eigenvalues --- 0.20605 0.21128 0.22203 0.22644 0.23642 Eigenvalues --- 0.24802 0.25322 0.30987 0.32767 0.33024 Eigenvalues --- 0.33746 0.34228 0.34471 0.34663 0.34737 Eigenvalues --- 0.35316 0.35526 0.35609 0.35656 0.36302 Eigenvalues --- 0.38257 0.42642 0.43229 0.46086 0.46957 Eigenvalues --- 0.47469 0.47686 0.49256 0.890481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.85723069D-05 EMin= 1.45928138D-04 Quartic linear search produced a step of -0.09696. Iteration 1 RMS(Cart)= 0.01558602 RMS(Int)= 0.00028410 Iteration 2 RMS(Cart)= 0.00029693 RMS(Int)= 0.00001304 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001304 Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000180 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59938 -0.00006 0.00011 0.00090 0.00101 2.60040 R2 2.29816 0.00000 0.00005 -0.00010 -0.00004 2.29811 R3 2.86845 0.00011 -0.00000 -0.00003 -0.00003 2.86842 R4 2.70349 -0.00032 0.00052 -0.00090 -0.00038 2.70311 R5 1.90608 -0.00007 0.00005 -0.00006 -0.00001 1.90607 R6 2.65009 -0.00054 -0.00024 -0.00017 -0.00042 2.64967 R7 2.63357 -0.00012 -0.00030 0.00001 -0.00029 2.63328 R8 2.63923 -0.00008 -0.00013 -0.00010 -0.00023 2.63900 R9 2.84187 -0.00002 0.00010 -0.00018 -0.00008 2.84179 R10 2.62589 0.00005 0.00014 -0.00002 0.00012 2.62601 R11 2.04908 0.00000 0.00000 0.00000 0.00001 2.04908 R12 2.62587 0.00009 0.00002 -0.00000 0.00002 2.62588 R13 2.04745 0.00000 0.00001 -0.00003 -0.00002 2.04743 R14 2.62389 0.00003 0.00014 -0.00002 0.00012 2.62401 R15 2.04688 0.00000 0.00000 0.00003 0.00004 2.04691 R16 2.04889 0.00003 -0.00002 0.00016 0.00014 2.04903 R17 2.06064 -0.00000 0.00001 0.00011 0.00012 2.06076 R18 2.06522 0.00001 -0.00002 -0.00000 -0.00003 2.06519 R19 2.06398 0.00013 0.00010 0.00007 0.00017 2.06415 R20 2.06219 -0.00004 0.00009 -0.00061 -0.00052 2.06167 R21 2.06093 -0.00000 0.00003 0.00038 0.00040 2.06133 R22 2.06180 0.00001 0.00006 -0.00006 0.00001 2.06181 A1 2.14624 -0.00039 -0.00041 -0.00076 -0.00116 2.14508 A2 2.00958 0.00031 0.00029 0.00080 0.00108 2.01067 A3 2.12724 0.00008 0.00010 -0.00011 -0.00001 2.12723 A4 2.17149 -0.00078 -0.00119 -0.00338 -0.00462 2.16687 A5 2.03454 0.00070 0.00256 -0.00331 -0.00081 2.03373 A6 2.02830 0.00027 -0.00035 -0.00074 -0.00114 2.02716 A7 2.10959 -0.00084 -0.00118 -0.00091 -0.00205 2.10754 A8 2.06519 0.00067 0.00098 0.00062 0.00162 2.06681 A9 2.10708 0.00019 0.00033 -0.00012 0.00023 2.10731 A10 2.05127 0.00013 0.00016 0.00022 0.00038 2.05165 A11 2.12733 -0.00059 -0.00080 -0.00088 -0.00168 2.12565 A12 2.10458 0.00047 0.00063 0.00067 0.00130 2.10588 A13 2.12789 -0.00014 -0.00037 -0.00004 -0.00040 2.12749 A14 2.07008 0.00009 0.00028 -0.00003 0.00026 2.07033 A15 2.08513 0.00005 0.00009 0.00006 0.00015 2.08528 A16 2.09092 -0.00002 0.00017 -0.00026 -0.00008 2.09084 A17 2.09308 -0.00000 -0.00008 0.00020 0.00011 2.09320 A18 2.09917 0.00002 -0.00009 0.00006 -0.00003 2.09914 A19 2.08274 -0.00000 0.00004 0.00032 0.00036 2.08310 A20 2.10523 0.00001 -0.00006 -0.00005 -0.00011 2.10512 A21 2.09516 -0.00001 0.00002 -0.00026 -0.00024 2.09492 A22 2.10625 -0.00015 -0.00033 -0.00019 -0.00051 2.10573 A23 2.07829 0.00008 0.00013 0.00066 0.00079 2.07908 A24 2.09858 0.00007 0.00020 -0.00048 -0.00028 2.09830 A25 1.93265 -0.00001 0.00013 -0.00012 0.00002 1.93266 A26 1.94017 0.00009 0.00030 0.00024 0.00054 1.94072 A27 1.93170 -0.00002 -0.00019 -0.00063 -0.00082 1.93088 A28 1.89082 -0.00004 -0.00003 -0.00024 -0.00027 1.89055 A29 1.89698 0.00001 -0.00037 0.00066 0.00029 1.89727 A30 1.86962 -0.00004 0.00014 0.00011 0.00025 1.86987 A31 1.89444 -0.00004 -0.00002 -0.00027 -0.00029 1.89414 A32 1.89611 -0.00009 -0.00004 -0.00055 -0.00059 1.89552 A33 1.98647 0.00015 -0.00001 0.00085 0.00083 1.98730 A34 1.87578 0.00002 0.00001 -0.00015 -0.00014 1.87564 A35 1.90496 -0.00001 -0.00006 0.00133 0.00127 1.90623 A36 1.90299 -0.00003 0.00013 -0.00126 -0.00113 1.90187 D1 0.15401 -0.00019 0.00039 0.01244 0.01284 0.16685 D2 2.95134 0.00053 0.00411 -0.01301 -0.00891 2.94243 D3 -3.00402 -0.00029 -0.00036 0.00783 0.00749 -2.99653 D4 -0.20669 0.00043 0.00336 -0.01762 -0.01427 -0.22096 D5 2.08999 0.00010 -0.00207 0.04168 0.03961 2.12961 D6 -2.15855 0.00005 -0.00210 0.04106 0.03897 -2.11958 D7 -0.03493 0.00004 -0.00197 0.03961 0.03764 0.00272 D8 -1.06784 -0.00001 -0.00282 0.03713 0.03431 -1.03353 D9 0.96681 -0.00006 -0.00284 0.03650 0.03366 1.00046 D10 3.09043 -0.00006 -0.00272 0.03505 0.03234 3.12276 D11 -1.25664 0.00160 0.00000 0.00000 0.00000 -1.25664 D12 1.93992 0.00109 -0.00460 0.00847 0.00387 1.94379 D13 2.22811 0.00080 -0.00417 0.02582 0.02162 2.24973 D14 -0.85851 0.00030 -0.00877 0.03428 0.02549 -0.83302 D15 -3.10638 -0.00027 -0.00187 0.00446 0.00256 -3.10381 D16 0.03176 -0.00016 -0.00006 0.00748 0.00739 0.03915 D17 -0.02108 0.00026 0.00284 -0.00419 -0.00135 -0.02243 D18 3.11706 0.00037 0.00465 -0.00117 0.00348 3.12054 D19 3.09553 0.00020 0.00193 -0.00498 -0.00309 3.09245 D20 -0.05855 0.00025 0.00246 -0.00613 -0.00370 -0.06225 D21 0.00883 -0.00027 -0.00265 0.00350 0.00085 0.00968 D22 3.13793 -0.00022 -0.00212 0.00235 0.00024 3.13817 D23 0.01785 -0.00010 -0.00116 0.00236 0.00119 0.01904 D24 -3.13773 -0.00002 -0.00030 0.00182 0.00152 -3.13621 D25 -3.12033 -0.00020 -0.00295 -0.00062 -0.00358 -3.12391 D26 0.00727 -0.00013 -0.00209 -0.00116 -0.00325 0.00402 D27 -2.93499 -0.00007 -0.00765 0.00513 -0.00253 -2.93752 D28 -0.83222 -0.00007 -0.00740 0.00491 -0.00249 -0.83471 D29 1.24328 -0.00007 -0.00715 0.00479 -0.00236 1.24092 D30 0.20304 0.00004 -0.00578 0.00823 0.00245 0.20549 D31 2.30582 0.00005 -0.00553 0.00801 0.00248 2.30830 D32 -1.90187 0.00004 -0.00528 0.00790 0.00262 -1.89925 D33 -0.00207 -0.00007 -0.00076 0.00023 -0.00052 -0.00259 D34 3.13438 0.00003 0.00028 -0.00056 -0.00028 3.13409 D35 -3.12956 -0.00014 -0.00162 0.00078 -0.00085 -3.13041 D36 0.00689 -0.00005 -0.00059 -0.00002 -0.00061 0.00628 D37 -0.01086 0.00006 0.00102 -0.00104 -0.00002 -0.01088 D38 3.14115 0.00009 0.00109 -0.00128 -0.00020 3.14095 D39 3.13590 -0.00003 -0.00002 -0.00024 -0.00026 3.13564 D40 0.00472 -0.00000 0.00005 -0.00048 -0.00043 0.00429 D41 0.00752 0.00011 0.00067 -0.00081 -0.00015 0.00737 D42 -3.12144 0.00005 0.00013 0.00035 0.00047 -3.12098 D43 3.13875 0.00008 0.00059 -0.00057 0.00003 3.13878 D44 0.00979 0.00003 0.00006 0.00059 0.00064 0.01044 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.083497 0.001800 NO RMS Displacement 0.015582 0.001200 NO Predicted change in Energy=-1.270394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514439 0.321503 0.497790 2 7 0 0.452265 -0.602924 0.821038 3 6 0 1.387881 -0.445572 1.891542 4 6 0 2.437970 0.478650 1.795944 5 6 0 3.339326 0.544619 2.860565 6 6 0 3.226852 -0.284179 3.970297 7 6 0 2.191686 -1.208565 4.039660 8 6 0 1.273631 -1.281649 3.000457 9 1 0 0.449374 -1.984483 3.048751 10 1 0 2.091811 -1.861506 4.898131 11 1 0 3.948274 -0.210635 4.775292 12 1 0 4.155158 1.256885 2.807044 13 6 0 2.599167 1.373512 0.598161 14 1 0 3.571972 1.866115 0.612404 15 1 0 2.514590 0.806974 -0.332543 16 1 0 1.819452 2.138291 0.581383 17 8 0 -0.554265 1.434244 0.986810 18 6 0 -1.521785 -0.133536 -0.542510 19 1 0 -2.520945 -0.068481 -0.109260 20 1 0 -1.485573 0.555985 -1.386973 21 1 0 -1.353250 -1.148423 -0.905845 22 1 0 0.297938 -1.546827 0.500718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376071 0.000000 3 C 2.479873 1.430425 0.000000 4 C 3.229028 2.462371 1.402146 0.000000 5 C 4.525925 3.716403 2.393246 1.396500 0.000000 6 C 5.140274 4.209248 2.780123 2.435581 1.389626 7 C 4.712650 3.708358 2.417162 2.818087 2.404371 8 C 3.468520 2.425939 1.393474 2.430060 2.760783 9 H 3.571262 2.621339 2.142002 3.404565 3.844944 10 H 5.560671 4.571086 3.397052 3.901246 3.390783 11 H 6.204515 5.292645 3.863524 3.410666 2.146486 12 H 5.292706 4.595055 3.375549 2.139324 1.084329 13 C 3.288060 2.926630 2.539511 1.503811 2.520590 14 H 4.370094 3.984000 3.427878 2.147507 2.618149 15 H 3.178074 2.751680 2.790143 2.155023 3.308316 16 H 2.958843 3.072604 2.929013 2.147587 3.169302 17 O 1.216109 2.278297 2.850294 3.243659 4.411625 18 C 1.517903 2.444680 3.806328 4.639267 5.972539 19 H 2.132290 3.160864 4.407303 5.340411 6.598373 20 H 2.133170 3.158101 4.473088 5.052834 6.428170 21 H 2.198745 2.557260 3.979092 4.931570 6.250801 22 H 2.037308 1.008650 2.082098 3.218681 4.380990 6 7 8 9 10 6 C 0.000000 7 C 1.389557 0.000000 8 C 2.398042 1.388564 0.000000 9 H 3.384474 2.149325 1.084300 0.000000 10 H 2.153405 1.083180 2.146350 2.476474 0.000000 11 H 1.083455 2.150028 3.383906 4.285998 2.487352 12 H 2.142379 3.384230 3.845096 4.929272 4.284205 13 C 3.809623 4.321699 3.818108 4.680078 5.404858 14 H 4.002289 4.806759 4.570950 5.523903 5.869709 15 H 4.495816 4.825228 4.124465 4.846699 5.887230 16 H 4.397030 4.826975 4.224432 4.996227 5.891253 17 O 5.113806 4.883091 3.843442 4.116623 5.758655 18 C 6.552684 5.995152 4.656730 4.495401 6.756073 19 H 7.051700 6.381396 5.053803 4.739926 7.040342 20 H 7.184231 6.788536 5.499059 5.465679 7.625252 21 H 6.745444 6.085081 4.709294 4.425753 6.786978 22 H 4.712833 4.028004 2.696478 2.589778 4.759647 11 12 13 14 15 11 H 0.000000 12 H 2.463821 0.000000 13 C 4.666694 2.704417 0.000000 14 H 4.667347 2.351108 1.090509 0.000000 15 H 5.401939 3.570838 1.092853 1.769961 0.000000 16 H 5.257205 3.344543 1.092302 1.773801 1.758090 17 O 6.109916 5.052066 3.177871 4.165636 3.398827 18 C 7.629319 6.736502 4.533714 5.592744 4.149815 19 H 8.107394 7.404848 5.366128 6.433281 5.115944 20 H 8.251540 7.063915 4.614565 5.593989 4.144409 21 H 7.826936 7.064957 4.923799 5.970790 4.371778 22 H 5.777746 5.296989 3.719346 4.730745 3.338899 16 17 18 19 20 16 H 0.000000 17 O 2.508901 0.000000 18 C 4.193828 2.394337 0.000000 19 H 4.917913 2.706914 1.090990 0.000000 20 H 4.159484 2.696947 1.090810 1.759120 0.000000 21 H 4.804204 3.300105 1.091060 1.778858 1.775950 22 H 3.987682 3.138363 2.529251 3.240938 3.341573 21 22 21 H 0.000000 22 H 2.205350 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2462758 0.7552334 0.6263706 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.7854170577 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.005902 -0.000496 -0.004011 Rot= 1.000000 -0.000125 0.000280 -0.000054 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726589133 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000992748 0.000746345 -0.000886351 2 7 -0.001957172 -0.000531154 0.001808708 3 6 0.001826410 -0.001275082 -0.001480478 4 6 -0.000863854 0.001041928 0.000596447 5 6 -0.000005515 0.000034528 -0.000035190 6 6 0.000010072 -0.000020046 -0.000012778 7 6 -0.000043148 -0.000006831 0.000016600 8 6 0.000027092 0.000060421 0.000050115 9 1 -0.000006500 -0.000014063 -0.000014429 10 1 -0.000003610 0.000005209 -0.000003048 11 1 0.000006392 0.000008892 -0.000002467 12 1 0.000001939 -0.000001122 0.000012120 13 6 0.000048802 0.000025902 0.000073785 14 1 0.000011356 -0.000024498 -0.000005078 15 1 -0.000007769 0.000013521 -0.000027959 16 1 0.000013274 -0.000028467 -0.000036042 17 8 -0.000068554 -0.000042773 -0.000012995 18 6 0.000001769 -0.000021593 -0.000005381 19 1 -0.000000427 0.000003908 0.000003106 20 1 0.000013536 -0.000000793 -0.000002928 21 1 -0.000023618 0.000006636 -0.000023074 22 1 0.000026776 0.000019132 -0.000012682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957172 RMS 0.000537793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001430186 RMS 0.000212199 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 33 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-05 DEPred=-1.27D-05 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 9.85D-02 DXNew= 1.1923D+00 2.9559D-01 Trust test= 8.31D-01 RLast= 9.85D-02 DXMaxT set to 7.09D-01 ITU= 1 1 0 Eigenvalues --- 0.00014 0.00123 0.00362 0.01645 0.01789 Eigenvalues --- 0.01937 0.01986 0.02045 0.02202 0.02276 Eigenvalues --- 0.02406 0.02463 0.02624 0.04363 0.05869 Eigenvalues --- 0.06083 0.06146 0.06758 0.11321 0.12277 Eigenvalues --- 0.13386 0.14489 0.15058 0.15130 0.15547 Eigenvalues --- 0.15778 0.15825 0.16123 0.16439 0.18931 Eigenvalues --- 0.20588 0.21134 0.22133 0.22701 0.23632 Eigenvalues --- 0.24792 0.25416 0.30913 0.32768 0.33044 Eigenvalues --- 0.33793 0.34231 0.34473 0.34673 0.34747 Eigenvalues --- 0.35324 0.35526 0.35610 0.35656 0.36302 Eigenvalues --- 0.38264 0.42570 0.43318 0.46073 0.46904 Eigenvalues --- 0.47482 0.47761 0.49302 0.890281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.38882732D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56009 -0.56009 Iteration 1 RMS(Cart)= 0.00877170 RMS(Int)= 0.00009351 Iteration 2 RMS(Cart)= 0.00010144 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000859 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60040 0.00004 0.00057 -0.00086 -0.00029 2.60010 R2 2.29811 -0.00004 -0.00002 0.00007 0.00005 2.29816 R3 2.86842 0.00003 -0.00002 0.00012 0.00010 2.86852 R4 2.70311 -0.00001 -0.00021 0.00013 -0.00008 2.70303 R5 1.90607 -0.00002 -0.00001 -0.00008 -0.00008 1.90599 R6 2.64967 0.00005 -0.00023 0.00023 -0.00001 2.64967 R7 2.63328 -0.00000 -0.00016 0.00011 -0.00005 2.63324 R8 2.63900 -0.00002 -0.00013 0.00009 -0.00004 2.63896 R9 2.84179 -0.00000 -0.00004 0.00011 0.00007 2.84186 R10 2.62601 0.00001 0.00007 -0.00003 0.00004 2.62605 R11 2.04908 0.00000 0.00001 -0.00001 -0.00000 2.04908 R12 2.62588 0.00001 0.00001 -0.00000 0.00001 2.62589 R13 2.04743 0.00000 -0.00001 0.00002 0.00001 2.04744 R14 2.62401 -0.00002 0.00007 -0.00009 -0.00003 2.62398 R15 2.04691 -0.00001 0.00002 -0.00002 0.00000 2.04692 R16 2.04903 0.00001 0.00008 -0.00008 -0.00001 2.04903 R17 2.06076 -0.00000 0.00007 -0.00007 0.00000 2.06076 R18 2.06519 0.00002 -0.00001 0.00000 -0.00001 2.06518 R19 2.06415 -0.00003 0.00010 -0.00011 -0.00001 2.06414 R20 2.06167 0.00000 -0.00029 -0.00002 -0.00031 2.06137 R21 2.06133 0.00000 0.00023 0.00008 0.00030 2.06164 R22 2.06181 -0.00000 0.00000 -0.00001 -0.00000 2.06180 A1 2.14508 0.00007 -0.00065 0.00073 0.00007 2.14515 A2 2.01067 -0.00001 0.00061 -0.00048 0.00013 2.01079 A3 2.12723 -0.00006 -0.00000 -0.00023 -0.00023 2.12700 A4 2.16687 0.00012 -0.00259 0.00275 0.00011 2.16699 A5 2.03373 0.00020 -0.00045 0.00173 0.00123 2.03496 A6 2.02716 -0.00008 -0.00064 0.00170 0.00101 2.02817 A7 2.10754 0.00006 -0.00115 0.00112 -0.00004 2.10750 A8 2.06681 -0.00003 0.00091 -0.00076 0.00015 2.06696 A9 2.10731 -0.00000 0.00013 -0.00010 0.00003 2.10734 A10 2.05165 -0.00002 0.00021 -0.00017 0.00004 2.05170 A11 2.12565 0.00010 -0.00094 0.00105 0.00011 2.12576 A12 2.10588 -0.00008 0.00073 -0.00088 -0.00016 2.10573 A13 2.12749 0.00001 -0.00022 0.00014 -0.00009 2.12741 A14 2.07033 0.00001 0.00014 -0.00002 0.00012 2.07045 A15 2.08528 -0.00001 0.00008 -0.00011 -0.00003 2.08525 A16 2.09084 0.00001 -0.00004 0.00011 0.00007 2.09091 A17 2.09320 -0.00002 0.00006 -0.00015 -0.00009 2.09310 A18 2.09914 0.00001 -0.00002 0.00004 0.00003 2.09916 A19 2.08310 -0.00002 0.00020 -0.00024 -0.00003 2.08307 A20 2.10512 0.00001 -0.00006 0.00009 0.00003 2.10514 A21 2.09492 0.00001 -0.00014 0.00015 0.00001 2.09493 A22 2.10573 0.00002 -0.00029 0.00029 0.00000 2.10573 A23 2.07908 -0.00002 0.00044 -0.00062 -0.00018 2.07890 A24 2.09830 0.00000 -0.00016 0.00034 0.00018 2.09848 A25 1.93266 -0.00002 0.00001 -0.00015 -0.00014 1.93252 A26 1.94072 0.00002 0.00031 -0.00008 0.00023 1.94095 A27 1.93088 0.00004 -0.00046 0.00072 0.00026 1.93114 A28 1.89055 -0.00001 -0.00015 0.00001 -0.00014 1.89041 A29 1.89727 0.00001 0.00016 -0.00025 -0.00008 1.89719 A30 1.86987 -0.00004 0.00014 -0.00028 -0.00014 1.86973 A31 1.89414 -0.00001 -0.00016 0.00008 -0.00008 1.89406 A32 1.89552 -0.00002 -0.00033 0.00006 -0.00027 1.89525 A33 1.98730 0.00005 0.00047 -0.00007 0.00039 1.98770 A34 1.87564 0.00001 -0.00008 0.00005 -0.00003 1.87561 A35 1.90623 -0.00001 0.00071 0.00004 0.00075 1.90698 A36 1.90187 -0.00002 -0.00063 -0.00016 -0.00079 1.90108 D1 0.16685 -0.00042 0.00719 -0.01264 -0.00545 0.16140 D2 2.94243 0.00035 -0.00499 0.00733 0.00234 2.94477 D3 -2.99653 -0.00042 0.00419 -0.01124 -0.00705 -3.00358 D4 -0.22096 0.00036 -0.00799 0.00873 0.00074 -0.22022 D5 2.12961 0.00001 0.02219 0.00718 0.02936 2.15897 D6 -2.11958 -0.00000 0.02182 0.00732 0.02914 -2.09044 D7 0.00272 -0.00001 0.02108 0.00711 0.02820 0.03092 D8 -1.03353 0.00001 0.01922 0.00857 0.02779 -1.00574 D9 1.00046 0.00000 0.01885 0.00871 0.02757 1.02803 D10 3.12276 0.00000 0.01811 0.00851 0.02662 -3.13380 D11 -1.25664 0.00143 0.00000 0.00000 0.00000 -1.25663 D12 1.94379 0.00091 0.00217 -0.00492 -0.00275 1.94104 D13 2.24973 0.00060 0.01211 -0.01991 -0.00780 2.24193 D14 -0.83302 0.00008 0.01428 -0.02483 -0.01056 -0.84358 D15 -3.10381 -0.00031 0.00144 -0.00323 -0.00179 -3.10561 D16 0.03915 -0.00034 0.00414 -0.00621 -0.00208 0.03708 D17 -0.02243 0.00023 -0.00076 0.00178 0.00103 -0.02140 D18 3.12054 0.00019 0.00195 -0.00120 0.00075 3.12128 D19 3.09245 0.00029 -0.00173 0.00360 0.00186 3.09431 D20 -0.06225 0.00032 -0.00207 0.00399 0.00191 -0.06034 D21 0.00968 -0.00023 0.00048 -0.00137 -0.00089 0.00880 D22 3.13817 -0.00020 0.00013 -0.00097 -0.00084 3.13733 D23 0.01904 -0.00009 0.00067 -0.00119 -0.00053 0.01852 D24 -3.13621 -0.00006 0.00085 -0.00106 -0.00021 -3.13643 D25 -3.12391 -0.00005 -0.00200 0.00176 -0.00025 -3.12416 D26 0.00402 -0.00002 -0.00182 0.00189 0.00006 0.00409 D27 -2.93752 0.00003 -0.00141 0.00175 0.00033 -2.93719 D28 -0.83471 0.00002 -0.00140 0.00161 0.00021 -0.83450 D29 1.24092 0.00001 -0.00132 0.00168 0.00036 1.24128 D30 0.20549 -0.00000 0.00137 -0.00133 0.00004 0.20553 D31 2.30830 -0.00002 0.00139 -0.00147 -0.00008 2.30822 D32 -1.89925 -0.00003 0.00147 -0.00140 0.00007 -1.89919 D33 -0.00259 -0.00005 -0.00029 0.00016 -0.00013 -0.00272 D34 3.13409 0.00002 -0.00016 0.00041 0.00025 3.13434 D35 -3.13041 -0.00008 -0.00048 0.00003 -0.00045 -3.13086 D36 0.00628 -0.00001 -0.00034 0.00028 -0.00007 0.00621 D37 -0.01088 0.00005 -0.00001 0.00031 0.00030 -0.01058 D38 3.14095 0.00008 -0.00011 0.00043 0.00032 3.14128 D39 3.13564 -0.00001 -0.00015 0.00007 -0.00008 3.13556 D40 0.00429 0.00001 -0.00024 0.00019 -0.00006 0.00423 D41 0.00737 0.00009 -0.00008 0.00028 0.00020 0.00757 D42 -3.12098 0.00006 0.00026 -0.00010 0.00016 -3.12082 D43 3.13878 0.00006 0.00001 0.00017 0.00018 3.13896 D44 0.01044 0.00003 0.00036 -0.00022 0.00013 0.01057 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.046019 0.001800 NO RMS Displacement 0.008773 0.001200 NO Predicted change in Energy=-1.194816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517532 0.319178 0.502818 2 7 0 0.450942 -0.604312 0.822771 3 6 0 1.388290 -0.447552 1.891787 4 6 0 2.436946 0.478252 1.795801 5 6 0 3.338950 0.545214 2.859784 6 6 0 3.228049 -0.283763 3.969568 7 6 0 2.193840 -1.209167 4.039701 8 6 0 1.275315 -1.283348 3.001011 9 1 0 0.451630 -1.986816 3.049770 10 1 0 2.095057 -1.862026 4.898363 11 1 0 3.949817 -0.209260 4.774168 12 1 0 4.153836 1.258537 2.805943 13 6 0 2.596347 1.373620 0.598112 14 1 0 3.568612 1.867299 0.612004 15 1 0 2.512018 0.807407 -0.332806 16 1 0 1.815845 2.137598 0.581780 17 8 0 -0.561331 1.429152 0.997815 18 6 0 -1.520549 -0.131886 -0.543454 19 1 0 -2.523188 -0.044129 -0.122836 20 1 0 -1.462614 0.546379 -1.395990 21 1 0 -1.365037 -1.153670 -0.893004 22 1 0 0.301846 -1.546708 0.495745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375916 0.000000 3 C 2.479771 1.430381 0.000000 4 C 3.228939 2.462304 1.402143 0.000000 5 C 4.525354 3.716372 2.393257 1.396480 0.000000 6 C 5.139189 4.209205 2.780056 2.435523 1.389648 7 C 4.711360 3.708393 2.417127 2.818079 2.404440 8 C 3.467471 2.425987 1.393448 2.430052 2.760828 9 H 3.569852 2.621229 2.141866 3.404479 3.844982 10 H 5.559144 4.571149 3.397021 3.901240 3.390851 11 H 6.203296 5.292611 3.863460 3.410590 2.146452 12 H 5.292302 4.595063 3.375599 2.139380 1.084329 13 C 3.288946 2.926679 2.539619 1.503846 2.520492 14 H 4.370946 3.984112 3.427854 2.147439 2.617855 15 H 3.180378 2.752515 2.790429 2.155213 3.308352 16 H 2.959313 3.072313 2.929491 2.147799 3.169359 17 O 1.216135 2.278225 2.849952 3.245097 4.411401 18 C 1.517955 2.444695 3.806755 4.637472 5.971199 19 H 2.132156 3.170713 4.418270 5.343872 6.603636 20 H 2.133136 3.147806 4.463746 5.039715 6.416122 21 H 2.199060 2.558018 3.979255 4.934360 6.252769 22 H 2.037881 1.008606 2.082651 3.217026 4.380504 6 7 8 9 10 6 C 0.000000 7 C 1.389561 0.000000 8 C 2.398008 1.388549 0.000000 9 H 3.384512 2.149418 1.084298 0.000000 10 H 2.153426 1.083182 2.146343 2.476635 0.000000 11 H 1.083458 2.150049 3.383890 4.286090 2.487406 12 H 2.142380 3.384273 3.845142 4.929310 4.284239 13 C 3.809551 4.321729 3.818185 4.680061 5.404892 14 H 4.002035 4.806635 4.570902 5.523810 5.869590 15 H 4.495972 4.825621 4.124927 4.847133 5.887686 16 H 4.397091 4.827104 4.224656 4.996283 5.891335 17 O 5.111241 4.879013 3.839755 4.111623 5.753478 18 C 6.552832 5.996877 4.658965 4.499057 6.758651 19 H 7.062713 6.397998 5.071756 4.763297 7.060125 20 H 7.175002 6.782207 5.493430 5.463166 7.620781 21 H 6.745204 6.082784 4.706552 4.420393 6.783358 22 H 4.714354 4.031526 2.700622 2.595992 4.764250 11 12 13 14 15 11 H 0.000000 12 H 2.463729 0.000000 13 C 4.666566 2.704356 0.000000 14 H 4.667014 2.350840 1.090510 0.000000 15 H 5.402042 3.570831 1.092848 1.769867 0.000000 16 H 5.257156 3.344526 1.092296 1.773744 1.757991 17 O 6.107019 5.052845 3.183359 4.171001 3.406257 18 C 7.629416 6.734270 4.529741 5.588505 4.145870 19 H 8.118356 7.406574 5.360915 6.426785 5.111017 20 H 8.242344 7.050385 4.597383 5.575850 4.122644 21 H 7.826648 7.068162 4.929826 5.977641 4.380776 22 H 5.779391 5.295682 3.715310 4.726597 3.333648 16 17 18 19 20 16 H 0.000000 17 O 2.515143 0.000000 18 C 4.189061 2.394254 0.000000 19 H 4.907506 2.697276 1.090828 0.000000 20 H 4.146305 2.705901 1.090971 1.759101 0.000000 21 H 4.808892 3.300319 1.091059 1.779200 1.775579 22 H 3.984182 3.138932 2.530371 3.259019 3.327610 21 22 21 H 0.000000 22 H 2.204904 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2461778 0.7551022 0.6266756 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.7840143578 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.003398 -0.000991 0.003854 Rot= 1.000000 -0.000419 -0.000315 -0.000463 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726590330 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000935460 0.000687621 -0.000902794 2 7 -0.001841067 -0.000524668 0.001691884 3 6 0.001706708 -0.001121437 -0.001335844 4 6 -0.000819981 0.000978944 0.000548355 5 6 -0.000002739 0.000011133 -0.000010369 6 6 0.000003723 0.000002856 -0.000011909 7 6 -0.000015532 -0.000023672 0.000014986 8 6 0.000029191 0.000018291 0.000008301 9 1 0.000000155 -0.000006650 -0.000006583 10 1 -0.000000621 0.000008919 -0.000001659 11 1 0.000005201 0.000002694 -0.000001003 12 1 0.000001563 -0.000002336 0.000007507 13 6 0.000030594 0.000007863 0.000055804 14 1 -0.000002065 -0.000006888 -0.000008076 15 1 -0.000002941 -0.000005423 -0.000018010 16 1 -0.000008565 -0.000006714 -0.000005425 17 8 -0.000002203 -0.000032865 -0.000023675 18 6 -0.000005825 0.000012356 0.000025433 19 1 0.000004194 -0.000011895 -0.000000805 20 1 0.000013003 -0.000005947 -0.000009511 21 1 -0.000012642 -0.000001325 -0.000015367 22 1 -0.000015613 0.000019144 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001841067 RMS 0.000501335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431179 RMS 0.000210840 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 33 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.20D-06 DEPred=-1.19D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 1.1923D+00 2.1290D-01 Trust test= 1.00D+00 RLast= 7.10D-02 DXMaxT set to 7.09D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00012 0.00123 0.00387 0.01657 0.01788 Eigenvalues --- 0.01934 0.02011 0.02043 0.02204 0.02276 Eigenvalues --- 0.02412 0.02463 0.02614 0.04372 0.05862 Eigenvalues --- 0.06072 0.06153 0.06750 0.11215 0.12273 Eigenvalues --- 0.13389 0.14460 0.15051 0.15100 0.15539 Eigenvalues --- 0.15735 0.15843 0.16031 0.16431 0.19123 Eigenvalues --- 0.20572 0.21146 0.22098 0.22667 0.23534 Eigenvalues --- 0.24829 0.25352 0.30897 0.32766 0.33027 Eigenvalues --- 0.33809 0.34228 0.34479 0.34672 0.34748 Eigenvalues --- 0.35320 0.35527 0.35608 0.35657 0.36304 Eigenvalues --- 0.38356 0.42543 0.43331 0.46087 0.46911 Eigenvalues --- 0.47491 0.47722 0.49343 0.889491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.94215494D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08811 -0.02188 -0.06622 Iteration 1 RMS(Cart)= 0.00166554 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60010 -0.00001 0.00004 -0.00000 0.00004 2.60014 R2 2.29816 -0.00004 0.00000 -0.00005 -0.00005 2.29811 R3 2.86852 0.00000 0.00001 0.00003 0.00003 2.86855 R4 2.70303 0.00002 -0.00003 0.00003 -0.00001 2.70302 R5 1.90599 -0.00002 -0.00001 -0.00001 -0.00002 1.90597 R6 2.64967 0.00000 -0.00003 0.00005 0.00002 2.64968 R7 2.63324 -0.00000 -0.00002 0.00003 0.00000 2.63324 R8 2.63896 -0.00001 -0.00002 0.00001 -0.00001 2.63895 R9 2.84186 -0.00002 0.00000 -0.00009 -0.00009 2.84177 R10 2.62605 -0.00000 0.00001 -0.00002 -0.00001 2.62604 R11 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R12 2.62589 0.00001 0.00000 0.00002 0.00003 2.62592 R13 2.04744 0.00000 -0.00000 0.00001 0.00001 2.04745 R14 2.62398 -0.00000 0.00001 -0.00002 -0.00002 2.62396 R15 2.04692 -0.00001 0.00000 -0.00002 -0.00002 2.04690 R16 2.04903 0.00000 0.00001 0.00001 0.00002 2.04904 R17 2.06076 -0.00001 0.00001 -0.00002 -0.00002 2.06075 R18 2.06518 0.00002 -0.00000 0.00007 0.00007 2.06525 R19 2.06414 0.00000 0.00001 -0.00001 -0.00000 2.06414 R20 2.06137 -0.00001 -0.00006 -0.00001 -0.00007 2.06130 R21 2.06164 0.00000 0.00005 0.00001 0.00006 2.06170 R22 2.06180 0.00000 0.00000 0.00001 0.00001 2.06182 A1 2.14515 0.00001 -0.00007 0.00012 0.00005 2.14520 A2 2.01079 -0.00000 0.00008 -0.00011 -0.00003 2.01076 A3 2.12700 -0.00001 -0.00002 -0.00001 -0.00003 2.12696 A4 2.16699 0.00010 -0.00030 0.00040 0.00010 2.16708 A5 2.03496 0.00019 0.00005 -0.00036 -0.00031 2.03465 A6 2.02817 -0.00006 0.00001 -0.00004 -0.00003 2.02814 A7 2.10750 -0.00000 -0.00014 0.00012 -0.00002 2.10748 A8 2.06696 0.00001 0.00012 -0.00006 0.00006 2.06702 A9 2.10734 0.00001 0.00002 -0.00007 -0.00005 2.10729 A10 2.05170 -0.00001 0.00003 -0.00003 0.00000 2.05170 A11 2.12576 0.00002 -0.00010 0.00017 0.00007 2.12583 A12 2.10573 -0.00002 0.00007 -0.00015 -0.00008 2.10565 A13 2.12741 0.00000 -0.00003 0.00005 0.00002 2.12742 A14 2.07045 0.00001 0.00003 0.00001 0.00003 2.07049 A15 2.08525 -0.00001 0.00001 -0.00006 -0.00005 2.08520 A16 2.09091 0.00001 0.00000 0.00001 0.00001 2.09092 A17 2.09310 -0.00001 -0.00000 -0.00004 -0.00004 2.09306 A18 2.09916 0.00000 0.00000 0.00003 0.00003 2.09919 A19 2.08307 -0.00001 0.00002 -0.00008 -0.00006 2.08301 A20 2.10514 0.00000 -0.00001 0.00002 0.00002 2.10516 A21 2.09493 0.00001 -0.00002 0.00005 0.00004 2.09496 A22 2.10573 0.00000 -0.00003 0.00011 0.00007 2.10580 A23 2.07890 -0.00000 0.00004 -0.00009 -0.00006 2.07885 A24 2.09848 0.00000 -0.00000 -0.00001 -0.00001 2.09846 A25 1.93252 0.00001 -0.00001 0.00009 0.00008 1.93260 A26 1.94095 0.00000 0.00006 -0.00009 -0.00003 1.94092 A27 1.93114 -0.00000 -0.00003 0.00005 0.00002 1.93116 A28 1.89041 -0.00001 -0.00003 -0.00005 -0.00008 1.89033 A29 1.89719 0.00001 0.00001 0.00010 0.00011 1.89731 A30 1.86973 -0.00001 0.00000 -0.00012 -0.00011 1.86962 A31 1.89406 0.00000 -0.00003 0.00006 0.00004 1.89410 A32 1.89525 -0.00001 -0.00006 -0.00001 -0.00007 1.89518 A33 1.98770 0.00002 0.00009 0.00005 0.00013 1.98783 A34 1.87561 0.00001 -0.00001 0.00014 0.00013 1.87574 A35 1.90698 -0.00001 0.00015 -0.00010 0.00005 1.90703 A36 1.90108 -0.00002 -0.00014 -0.00013 -0.00027 1.90080 D1 0.16140 -0.00037 0.00037 -0.00011 0.00027 0.16167 D2 2.94477 0.00038 -0.00038 -0.00015 -0.00054 2.94423 D3 -3.00358 -0.00038 -0.00013 -0.00008 -0.00020 -3.00378 D4 -0.22022 0.00038 -0.00088 -0.00012 -0.00101 -0.22123 D5 2.15897 -0.00000 0.00521 -0.00007 0.00514 2.16412 D6 -2.09044 0.00001 0.00515 0.00012 0.00527 -2.08517 D7 0.03092 -0.00000 0.00498 -0.00002 0.00496 0.03587 D8 -1.00574 -0.00000 0.00472 -0.00004 0.00468 -1.00106 D9 1.02803 0.00000 0.00466 0.00015 0.00481 1.03284 D10 -3.13380 -0.00000 0.00449 0.00001 0.00450 -3.12930 D11 -1.25663 0.00143 0.00000 0.00000 -0.00000 -1.25663 D12 1.94104 0.00095 0.00001 0.00017 0.00018 1.94123 D13 2.24193 0.00063 0.00074 0.00011 0.00085 2.24278 D14 -0.84358 0.00016 0.00076 0.00028 0.00104 -0.84254 D15 -3.10561 -0.00027 0.00001 0.00001 0.00003 -3.10558 D16 0.03708 -0.00029 0.00031 -0.00035 -0.00005 0.03703 D17 -0.02140 0.00022 0.00000 -0.00016 -0.00016 -0.02156 D18 3.12128 0.00020 0.00030 -0.00053 -0.00023 3.12105 D19 3.09431 0.00025 -0.00004 0.00001 -0.00003 3.09429 D20 -0.06034 0.00029 -0.00008 0.00013 0.00005 -0.06029 D21 0.00880 -0.00022 -0.00002 0.00018 0.00016 0.00895 D22 3.13733 -0.00019 -0.00006 0.00029 0.00023 3.13756 D23 0.01852 -0.00008 0.00003 0.00008 0.00011 0.01862 D24 -3.13643 -0.00005 0.00008 -0.00002 0.00006 -3.13636 D25 -3.12416 -0.00007 -0.00026 0.00044 0.00018 -3.12398 D26 0.00409 -0.00004 -0.00021 0.00035 0.00014 0.00422 D27 -2.93719 0.00001 -0.00014 -0.00028 -0.00042 -2.93761 D28 -0.83450 0.00001 -0.00015 -0.00034 -0.00049 -0.83498 D29 1.24128 0.00000 -0.00012 -0.00051 -0.00063 1.24065 D30 0.20553 -0.00001 0.00017 -0.00066 -0.00050 0.20503 D31 2.30822 -0.00001 0.00016 -0.00072 -0.00056 2.30766 D32 -1.89919 -0.00002 0.00018 -0.00089 -0.00071 -1.89989 D33 -0.00272 -0.00005 -0.00005 -0.00001 -0.00005 -0.00278 D34 3.13434 0.00001 0.00000 -0.00003 -0.00003 3.13431 D35 -3.13086 -0.00008 -0.00010 0.00009 -0.00001 -3.13087 D36 0.00621 -0.00002 -0.00005 0.00006 0.00001 0.00622 D37 -0.01058 0.00005 0.00003 0.00002 0.00005 -0.01053 D38 3.14128 0.00008 0.00002 0.00005 0.00007 3.14134 D39 3.13556 -0.00001 -0.00002 0.00005 0.00002 3.13558 D40 0.00423 0.00001 -0.00003 0.00008 0.00004 0.00427 D41 0.00757 0.00009 0.00001 -0.00011 -0.00010 0.00747 D42 -3.12082 0.00005 0.00004 -0.00022 -0.00017 -3.12099 D43 3.13896 0.00006 0.00002 -0.00013 -0.00012 3.13884 D44 0.01057 0.00002 0.00005 -0.00025 -0.00019 0.01038 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008528 0.001800 NO RMS Displacement 0.001665 0.001200 NO Predicted change in Energy=-3.587352D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517825 0.319124 0.503040 2 7 0 0.450859 -0.604221 0.822861 3 6 0 1.388259 -0.447526 1.891836 4 6 0 2.436775 0.478457 1.795920 5 6 0 3.338876 0.545351 2.859818 6 6 0 3.228306 -0.283927 3.969403 7 6 0 2.194284 -1.209566 4.039471 8 6 0 1.275682 -1.283654 3.000854 9 1 0 0.452215 -1.987403 3.049455 10 1 0 2.095719 -1.862618 4.897997 11 1 0 3.950194 -0.209441 4.773902 12 1 0 4.153629 1.258835 2.806088 13 6 0 2.596061 1.374031 0.598427 14 1 0 3.568072 1.868185 0.612557 15 1 0 2.512279 0.807847 -0.332601 16 1 0 1.815100 2.137534 0.581869 17 8 0 -0.561731 1.429113 0.997927 18 6 0 -1.520605 -0.131961 -0.543476 19 1 0 -2.523622 -0.039616 -0.124844 20 1 0 -1.458893 0.543402 -1.398090 21 1 0 -1.367871 -1.155278 -0.889773 22 1 0 0.301327 -1.546666 0.496210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375936 0.000000 3 C 2.479851 1.430377 0.000000 4 C 3.229023 2.462296 1.402153 0.000000 5 C 4.525453 3.716363 2.393262 1.396474 0.000000 6 C 5.139342 4.209219 2.780076 2.435524 1.389642 7 C 4.711558 3.708444 2.417172 2.818110 2.404455 8 C 3.467656 2.426029 1.393451 2.430029 2.760782 9 H 3.570053 2.621243 2.141841 3.404452 3.844947 10 H 5.559340 4.571200 3.397056 3.901261 3.390859 11 H 6.203454 5.292630 3.863483 3.410574 2.146424 12 H 5.292407 4.595071 3.375618 2.139396 1.084329 13 C 3.289105 2.926729 2.539638 1.503799 2.520392 14 H 4.371056 3.984223 3.427923 2.147445 2.617748 15 H 3.180986 2.752904 2.790609 2.155180 3.308127 16 H 2.958947 3.071881 2.929290 2.147774 3.169541 17 O 1.216107 2.278252 2.850141 3.245239 4.411622 18 C 1.517973 2.444703 3.806811 4.637482 5.971241 19 H 2.132171 3.172453 4.419977 5.344462 6.604489 20 H 2.133121 3.145920 4.462266 5.038070 6.414700 21 H 2.199174 2.558233 3.979260 4.935318 6.253402 22 H 2.037702 1.008594 2.082619 3.217221 4.380626 6 7 8 9 10 6 C 0.000000 7 C 1.389575 0.000000 8 C 2.397974 1.388541 0.000000 9 H 3.384496 2.149411 1.084307 0.000000 10 H 2.153441 1.083171 2.146349 2.476648 0.000000 11 H 1.083462 2.150083 3.383881 4.286108 2.487463 12 H 2.142344 3.384267 3.845096 4.929275 4.284220 13 C 3.809466 4.321710 3.818160 4.680048 5.404863 14 H 4.001929 4.806619 4.570897 5.523820 5.869558 15 H 4.495765 4.825566 4.124981 4.847225 5.887619 16 H 4.397273 4.827201 4.224569 4.996153 5.891428 17 O 5.111610 4.879471 3.840170 4.112108 5.753962 18 C 6.552963 5.997086 4.659173 4.499315 6.758891 19 H 7.064504 6.400698 5.074675 4.767143 7.063326 20 H 7.173861 6.781274 5.492426 5.462414 7.620034 21 H 6.745048 6.081886 4.705510 4.418446 6.781966 22 H 4.714317 4.031331 2.700331 2.595396 4.763969 11 12 13 14 15 11 H 0.000000 12 H 2.463638 0.000000 13 C 4.666439 2.704266 0.000000 14 H 4.666834 2.350694 1.090501 0.000000 15 H 5.401745 3.570545 1.092885 1.769841 0.000000 16 H 5.257381 3.344844 1.092296 1.773809 1.757948 17 O 6.107398 5.053025 3.183439 4.170919 3.406731 18 C 7.629558 6.734302 4.529779 5.588526 4.146307 19 H 8.120150 7.406889 5.360286 6.425900 5.110935 20 H 8.241267 7.048926 4.595506 5.573879 4.120122 21 H 7.826470 7.069249 4.932028 5.980121 4.384046 22 H 5.779365 5.295905 3.715740 4.727194 3.334511 16 17 18 19 20 16 H 0.000000 17 O 2.514815 0.000000 18 C 4.188549 2.394225 0.000000 19 H 4.905500 2.695699 1.090790 0.000000 20 H 4.144940 2.707449 1.091003 1.759180 0.000000 21 H 4.810368 3.300355 1.091066 1.779207 1.775439 22 H 3.983990 3.138765 2.530172 3.261478 3.324925 21 22 21 H 0.000000 22 H 2.204620 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2462485 0.7550579 0.6266386 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.7793795741 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.01D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000168 0.000111 0.000126 Rot= 1.000000 -0.000055 -0.000018 -0.000049 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726590371 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000942626 0.000667515 -0.000920464 2 7 -0.001861682 -0.000535095 0.001699894 3 6 0.001730488 -0.001111593 -0.001348714 4 6 -0.000816105 0.000976932 0.000568272 5 6 0.000001648 0.000003121 -0.000002313 6 6 -0.000002288 0.000000716 0.000001141 7 6 0.000001110 -0.000003798 0.000001698 8 6 0.000001090 0.000004258 0.000001567 9 1 0.000000199 -0.000000588 -0.000000628 10 1 0.000000022 0.000001766 -0.000000021 11 1 0.000001072 0.000000032 -0.000000032 12 1 0.000000439 -0.000002194 0.000002301 13 6 0.000005709 -0.000002146 0.000003883 14 1 -0.000002587 -0.000000939 -0.000000572 15 1 -0.000000670 -0.000000400 -0.000002610 16 1 -0.000001106 0.000002291 -0.000000441 17 8 -0.000001888 -0.000004105 -0.000005784 18 6 0.000001880 0.000008591 0.000013110 19 1 0.000000992 -0.000002849 -0.000001182 20 1 0.000002197 -0.000001776 -0.000003651 21 1 -0.000003112 -0.000002135 -0.000005034 22 1 -0.000000035 0.000002396 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861682 RMS 0.000504770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001438205 RMS 0.000211662 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 33 out of 41 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= -4.08D-08 DEPred=-3.59D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.22D-02 DXMaxT set to 7.09D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00012 0.00127 0.00391 0.01649 0.01796 Eigenvalues --- 0.01926 0.01993 0.02046 0.02199 0.02277 Eigenvalues --- 0.02410 0.02461 0.02640 0.04344 0.05792 Eigenvalues --- 0.06068 0.06161 0.06783 0.11102 0.12261 Eigenvalues --- 0.13379 0.14317 0.14983 0.15072 0.15395 Eigenvalues --- 0.15565 0.15839 0.15915 0.16436 0.18999 Eigenvalues --- 0.20569 0.21143 0.22112 0.22610 0.23314 Eigenvalues --- 0.24817 0.25291 0.30894 0.32695 0.33097 Eigenvalues --- 0.33812 0.34144 0.34473 0.34682 0.34745 Eigenvalues --- 0.35329 0.35509 0.35601 0.35636 0.36296 Eigenvalues --- 0.38125 0.42534 0.43328 0.46041 0.46919 Eigenvalues --- 0.47501 0.47820 0.49068 0.883481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.01455570D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82720 0.20202 -0.01205 -0.01717 Iteration 1 RMS(Cart)= 0.00022573 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60014 -0.00000 0.00000 -0.00001 -0.00001 2.60013 R2 2.29811 -0.00001 0.00001 -0.00002 -0.00001 2.29810 R3 2.86855 -0.00000 -0.00000 -0.00001 -0.00001 2.86854 R4 2.70302 0.00001 -0.00001 0.00002 0.00001 2.70303 R5 1.90597 -0.00000 0.00000 -0.00001 -0.00001 1.90596 R6 2.64968 -0.00001 -0.00001 0.00001 -0.00000 2.64968 R7 2.63324 -0.00000 -0.00001 0.00001 0.00000 2.63324 R8 2.63895 0.00000 -0.00000 0.00001 0.00000 2.63896 R9 2.84177 -0.00000 0.00002 -0.00002 -0.00000 2.84177 R10 2.62604 0.00001 0.00001 -0.00001 0.00000 2.62604 R11 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R12 2.62592 0.00000 -0.00000 0.00001 0.00000 2.62592 R13 2.04745 0.00000 -0.00000 0.00000 0.00000 2.04745 R14 2.62396 0.00000 0.00000 -0.00000 0.00000 2.62396 R15 2.04690 -0.00000 0.00000 -0.00001 -0.00000 2.04689 R16 2.04904 0.00000 -0.00000 0.00000 0.00000 2.04905 R17 2.06075 -0.00000 0.00001 -0.00001 -0.00001 2.06074 R18 2.06525 0.00000 -0.00001 0.00002 0.00001 2.06526 R19 2.06414 0.00000 0.00000 0.00001 0.00001 2.06415 R20 2.06130 -0.00000 -0.00001 -0.00001 -0.00001 2.06128 R21 2.06170 0.00000 0.00001 0.00001 0.00001 2.06171 R22 2.06182 0.00000 -0.00000 0.00001 0.00001 2.06183 A1 2.14520 0.00000 -0.00003 0.00004 0.00001 2.14522 A2 2.01076 0.00000 0.00003 -0.00002 0.00001 2.01077 A3 2.12696 -0.00000 -0.00000 -0.00002 -0.00002 2.12694 A4 2.16708 0.00008 -0.00009 0.00011 0.00001 2.16710 A5 2.03465 0.00022 0.00008 -0.00009 -0.00001 2.03464 A6 2.02814 -0.00006 0.00002 -0.00001 0.00000 2.02814 A7 2.10748 -0.00000 -0.00003 0.00003 -0.00000 2.10748 A8 2.06702 0.00000 0.00002 -0.00001 0.00001 2.06703 A9 2.10729 0.00002 0.00001 -0.00002 -0.00001 2.10728 A10 2.05170 -0.00001 0.00001 -0.00001 0.00000 2.05170 A11 2.12583 0.00001 -0.00004 0.00005 0.00001 2.12584 A12 2.10565 0.00000 0.00003 -0.00004 -0.00001 2.10564 A13 2.12742 -0.00000 -0.00001 0.00001 0.00000 2.12742 A14 2.07049 0.00000 0.00000 0.00002 0.00002 2.07051 A15 2.08520 -0.00000 0.00001 -0.00003 -0.00002 2.08518 A16 2.09092 0.00001 -0.00000 0.00000 0.00000 2.09092 A17 2.09306 -0.00000 0.00001 -0.00001 -0.00001 2.09305 A18 2.09919 -0.00000 -0.00001 0.00001 0.00000 2.09920 A19 2.08301 -0.00000 0.00001 -0.00002 -0.00001 2.08300 A20 2.10516 -0.00000 -0.00000 0.00000 -0.00000 2.10516 A21 2.09496 0.00000 -0.00001 0.00002 0.00001 2.09497 A22 2.10580 -0.00001 -0.00002 0.00003 0.00001 2.10582 A23 2.07885 0.00001 0.00002 -0.00003 -0.00001 2.07884 A24 2.09846 0.00000 0.00000 -0.00000 -0.00000 2.09846 A25 1.93260 0.00000 -0.00002 0.00003 0.00001 1.93261 A26 1.94092 0.00000 0.00002 -0.00000 0.00002 1.94094 A27 1.93116 0.00000 -0.00001 0.00000 -0.00001 1.93115 A28 1.89033 -0.00000 0.00000 -0.00000 0.00000 1.89033 A29 1.89731 -0.00000 -0.00002 0.00001 -0.00000 1.89730 A30 1.86962 -0.00000 0.00002 -0.00004 -0.00002 1.86960 A31 1.89410 0.00000 -0.00001 0.00003 0.00002 1.89411 A32 1.89518 -0.00000 -0.00001 -0.00000 -0.00001 1.89517 A33 1.98783 0.00001 0.00000 0.00004 0.00004 1.98787 A34 1.87574 0.00000 -0.00003 0.00005 0.00002 1.87576 A35 1.90703 -0.00000 0.00004 -0.00005 -0.00001 1.90702 A36 1.90080 -0.00000 0.00000 -0.00007 -0.00006 1.90074 D1 0.16167 -0.00038 0.00002 0.00000 0.00002 0.16169 D2 2.94423 0.00038 0.00001 0.00003 0.00004 2.94427 D3 -3.00378 -0.00038 -0.00004 0.00001 -0.00003 -3.00382 D4 -0.22123 0.00038 -0.00005 0.00004 -0.00001 -0.22124 D5 2.16412 -0.00000 0.00065 -0.00003 0.00062 2.16474 D6 -2.08517 0.00000 0.00061 0.00005 0.00066 -2.08451 D7 0.03587 -0.00000 0.00061 -0.00001 0.00060 0.03648 D8 -1.00106 -0.00000 0.00059 -0.00002 0.00057 -1.00049 D9 1.03284 0.00000 0.00055 0.00005 0.00060 1.03345 D10 -3.12930 -0.00000 0.00056 -0.00001 0.00055 -3.12876 D11 -1.25663 0.00144 0.00000 0.00000 -0.00000 -1.25664 D12 1.94123 0.00096 -0.00005 0.00008 0.00003 1.94125 D13 2.24278 0.00063 -0.00000 -0.00001 -0.00002 2.24276 D14 -0.84254 0.00015 -0.00005 0.00006 0.00001 -0.84253 D15 -3.10558 -0.00027 -0.00001 0.00004 0.00003 -3.10556 D16 0.03703 -0.00029 0.00007 -0.00002 0.00005 0.03708 D17 -0.02156 0.00022 0.00003 -0.00004 -0.00000 -0.02156 D18 3.12105 0.00021 0.00012 -0.00010 0.00002 3.12108 D19 3.09429 0.00025 0.00001 -0.00004 -0.00003 3.09425 D20 -0.06029 0.00028 -0.00002 0.00003 0.00001 -0.06028 D21 0.00895 -0.00023 -0.00004 0.00003 -0.00000 0.00895 D22 3.13756 -0.00020 -0.00006 0.00010 0.00004 3.13760 D23 0.01862 -0.00009 -0.00001 0.00001 0.00000 0.01862 D24 -3.13636 -0.00006 0.00001 -0.00002 -0.00001 -3.13637 D25 -3.12398 -0.00007 -0.00010 0.00007 -0.00003 -3.12400 D26 0.00422 -0.00004 -0.00008 0.00004 -0.00004 0.00418 D27 -2.93761 0.00001 0.00004 0.00016 0.00020 -2.93741 D28 -0.83498 0.00001 0.00005 0.00017 0.00022 -0.83476 D29 1.24065 0.00001 0.00008 0.00013 0.00021 1.24085 D30 0.20503 -0.00001 0.00013 0.00010 0.00023 0.20526 D31 2.30766 -0.00001 0.00014 0.00011 0.00025 2.30791 D32 -1.89989 -0.00001 0.00017 0.00006 0.00023 -1.89966 D33 -0.00278 -0.00005 -0.00000 0.00001 0.00001 -0.00277 D34 3.13431 0.00001 0.00001 -0.00003 -0.00002 3.13429 D35 -3.13087 -0.00008 -0.00003 0.00005 0.00002 -3.13084 D36 0.00622 -0.00002 -0.00001 0.00001 -0.00001 0.00621 D37 -0.01053 0.00005 0.00000 -0.00002 -0.00002 -0.01055 D38 3.14134 0.00008 -0.00001 0.00000 -0.00000 3.14134 D39 3.13558 -0.00002 -0.00001 0.00002 0.00001 3.13559 D40 0.00427 0.00001 -0.00002 0.00004 0.00003 0.00430 D41 0.00747 0.00009 0.00002 -0.00000 0.00002 0.00749 D42 -3.12099 0.00006 0.00004 -0.00007 -0.00003 -3.12102 D43 3.13884 0.00006 0.00003 -0.00003 -0.00000 3.13884 D44 0.01038 0.00003 0.00005 -0.00009 -0.00004 0.01034 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001011 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-4.368218D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3759 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2161 -DE/DX = 0.0 ! ! R3 R(1,18) 1.518 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4304 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4022 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3935 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3965 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5038 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3896 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3896 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3885 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0843 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0905 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0929 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0923 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0908 -DE/DX = 0.0 ! ! R21 R(18,20) 1.091 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0911 -DE/DX = 0.0 ! ! A1 A(2,1,17) 122.9111 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.2082 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.8661 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1648 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 116.5769 -DE/DX = 0.0002 ! ! A6 A(3,2,22) 116.2037 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 120.7497 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.4317 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.7388 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5538 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.8014 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.6449 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.8923 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.6302 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.4731 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.801 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.9236 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.275 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.3479 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.6169 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0326 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.6537 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.1091 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.233 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.7298 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.2064 -DE/DX = 0.0 ! ! A27 A(4,13,16) 110.6474 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3081 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.7076 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.1213 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5239 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5856 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.8943 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4719 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.2649 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.908 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 9.263 -DE/DX = -0.0004 ! ! D2 D(17,1,2,22) 168.6918 -DE/DX = 0.0004 ! ! D3 D(18,1,2,3) -172.1042 -DE/DX = -0.0004 ! ! D4 D(18,1,2,22) -12.6753 -DE/DX = 0.0004 ! ! D5 D(2,1,18,19) 123.9947 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -119.4712 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 2.0555 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -57.3567 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 59.1774 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -179.2959 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -71.9999 -DE/DX = 0.0014 ! ! D12 D(1,2,3,8) 111.224 -DE/DX = 0.001 ! ! D13 D(22,2,3,4) 128.5019 -DE/DX = 0.0006 ! ! D14 D(22,2,3,8) -48.2742 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -177.9368 -DE/DX = -0.0003 ! ! D16 D(2,3,4,13) 2.1217 -DE/DX = -0.0003 ! ! D17 D(8,3,4,5) -1.2353 -DE/DX = 0.0002 ! ! D18 D(8,3,4,13) 178.8231 -DE/DX = 0.0002 ! ! D19 D(2,3,8,7) 177.2895 -DE/DX = 0.0003 ! ! D20 D(2,3,8,9) -3.4544 -DE/DX = 0.0003 ! ! D21 D(4,3,8,7) 0.513 -DE/DX = -0.0002 ! ! D22 D(4,3,8,9) 179.7692 -DE/DX = -0.0002 ! ! D23 D(3,4,5,6) 1.0671 -DE/DX = -0.0001 ! ! D24 D(3,4,5,12) -179.7004 -DE/DX = -0.0001 ! ! D25 D(13,4,5,6) -178.9906 -DE/DX = -0.0001 ! ! D26 D(13,4,5,12) 0.2419 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) -168.3126 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -47.841 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 71.0839 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 11.7476 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 132.2193 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -108.8558 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.1592 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) 179.5826 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -179.3854 -DE/DX = -0.0001 ! ! D36 D(12,5,6,11) 0.3564 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.6035 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) 179.9856 -DE/DX = 0.0001 ! ! D39 D(11,6,7,8) 179.6556 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.2447 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.4281 -DE/DX = 0.0001 ! ! D42 D(6,7,8,9) -178.8197 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) 179.8425 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) 0.5947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02914090 RMS(Int)= 0.01152021 Iteration 2 RMS(Cart)= 0.00059696 RMS(Int)= 0.01151325 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.01151325 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01151325 Iteration 1 RMS(Cart)= 0.01583453 RMS(Int)= 0.00631938 Iteration 2 RMS(Cart)= 0.00864951 RMS(Int)= 0.00705961 Iteration 3 RMS(Cart)= 0.00473881 RMS(Int)= 0.00798028 Iteration 4 RMS(Cart)= 0.00260084 RMS(Int)= 0.00859266 Iteration 5 RMS(Cart)= 0.00142888 RMS(Int)= 0.00895439 Iteration 6 RMS(Cart)= 0.00078545 RMS(Int)= 0.00915990 Iteration 7 RMS(Cart)= 0.00043190 RMS(Int)= 0.00927477 Iteration 8 RMS(Cart)= 0.00023753 RMS(Int)= 0.00933849 Iteration 9 RMS(Cart)= 0.00013065 RMS(Int)= 0.00937370 Iteration 10 RMS(Cart)= 0.00007186 RMS(Int)= 0.00939311 Iteration 11 RMS(Cart)= 0.00003953 RMS(Int)= 0.00940381 Iteration 12 RMS(Cart)= 0.00002174 RMS(Int)= 0.00940969 Iteration 13 RMS(Cart)= 0.00001196 RMS(Int)= 0.00941293 Iteration 14 RMS(Cart)= 0.00000658 RMS(Int)= 0.00941471 Iteration 15 RMS(Cart)= 0.00000362 RMS(Int)= 0.00941569 Iteration 16 RMS(Cart)= 0.00000199 RMS(Int)= 0.00941623 Iteration 17 RMS(Cart)= 0.00000110 RMS(Int)= 0.00941653 Iteration 18 RMS(Cart)= 0.00000060 RMS(Int)= 0.00941669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470803 0.331485 0.476335 2 7 0 0.422497 -0.642688 0.860093 3 6 0 1.389735 -0.491220 1.902997 4 6 0 2.409284 0.465817 1.801562 5 6 0 3.321779 0.550508 2.855285 6 6 0 3.242014 -0.283151 3.964460 7 6 0 2.225752 -1.227500 4.047490 8 6 0 1.297107 -1.319874 3.019271 9 1 0 0.483652 -2.034236 3.080395 10 1 0 2.147010 -1.878815 4.909394 11 1 0 3.970429 -0.193249 4.761485 12 1 0 4.118197 1.283952 2.795204 13 6 0 2.529088 1.373406 0.608463 14 1 0 3.486801 1.894956 0.614788 15 1 0 2.450542 0.811161 -0.325412 16 1 0 1.726577 2.114483 0.606116 17 8 0 -0.439997 1.466210 0.913588 18 6 0 -1.488774 -0.098799 -0.564278 19 1 0 -2.488570 0.088671 -0.169432 20 1 0 -1.364274 0.524987 -1.451043 21 1 0 -1.407242 -1.147572 -0.855185 22 1 0 0.246286 -1.588533 0.557277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376324 0.000000 3 C 2.484715 1.430433 0.000000 4 C 3.173197 2.462208 1.402030 0.000000 5 C 4.482305 3.716227 2.392665 1.396478 0.000000 6 C 5.131257 4.209041 2.779183 2.435676 1.389827 7 C 4.738670 3.708534 2.416585 2.818723 2.404983 8 C 3.509845 2.426019 1.393311 2.430729 2.761253 9 H 3.645374 2.621047 2.141997 3.404957 3.845327 10 H 5.602712 4.571519 3.396662 3.901885 3.391321 11 H 6.193739 5.292511 3.862606 3.410672 2.146514 12 H 5.229080 4.595084 3.375170 2.139405 1.084358 13 C 3.178428 2.926718 2.539837 1.503848 2.520661 14 H 4.257492 3.986197 3.427973 2.147537 2.618129 15 H 3.067107 2.762619 2.790575 2.155222 3.308145 16 H 2.832738 3.060575 2.930025 2.147855 3.170087 17 O 1.216446 2.279081 2.856288 3.147648 4.331242 18 C 1.517987 2.444914 3.811463 4.594654 5.937713 19 H 2.132453 3.173188 4.435368 5.293018 6.566762 20 H 2.133194 3.146008 4.457222 4.982237 6.364291 21 H 2.199425 2.558327 3.982643 4.922114 6.246176 22 H 2.051155 1.008648 2.079071 3.232207 4.394883 6 7 8 9 10 6 C 0.000000 7 C 1.389777 0.000000 8 C 2.398091 1.388578 0.000000 9 H 3.384734 2.149652 1.084323 0.000000 10 H 2.153620 1.083185 2.146466 2.477126 0.000000 11 H 1.083477 2.150201 3.383969 4.286363 2.487543 12 H 2.142584 3.384814 3.845604 4.929668 4.284679 13 C 3.809876 4.322457 3.818839 4.680414 5.405639 14 H 4.003045 4.808682 4.572902 5.525999 5.871970 15 H 4.497437 4.830004 4.130209 4.854323 5.893326 16 H 4.395869 4.822974 4.219309 4.987864 5.885694 17 O 5.091688 4.917686 3.900474 4.219159 5.817926 18 C 6.551626 6.028272 4.700423 4.573841 6.807971 19 H 7.075797 6.460617 5.146181 4.888989 7.152208 20 H 7.155322 6.796570 5.519979 5.522534 7.652616 21 H 6.752169 6.102561 4.728065 4.455384 6.811593 22 H 4.720943 4.028674 2.690319 2.573154 4.757934 11 12 13 14 15 11 H 0.000000 12 H 2.463782 0.000000 13 C 4.666848 2.704646 0.000000 14 H 4.667933 2.350787 1.090536 0.000000 15 H 5.403278 3.569713 1.092891 1.769864 0.000000 16 H 5.256196 3.346899 1.092348 1.773882 1.757988 17 O 6.083747 4.934656 2.986164 3.961420 3.212386 18 C 7.627291 6.681036 4.436882 5.488315 4.050098 19 H 8.130935 7.339424 5.237610 6.291481 4.994111 20 H 8.220123 6.975968 4.485492 5.447697 3.987701 21 H 7.834352 7.054653 4.898192 5.947223 4.358875 22 H 5.787178 5.315185 3.739905 4.758040 3.375857 16 17 18 19 20 16 H 0.000000 17 O 2.282288 0.000000 18 C 4.075159 2.394426 0.000000 19 H 4.740554 2.695774 1.091165 0.000000 20 H 4.038782 2.707705 1.091312 1.759813 0.000000 21 H 4.753654 3.300906 1.091421 1.779838 1.776048 22 H 3.988230 3.151095 2.547082 3.289462 3.330799 21 22 21 H 0.000000 22 H 2.218930 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2883265 0.7608778 0.6273834 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 588.2454320829 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.02D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.030299 -0.005729 -0.016315 Rot= 0.999992 0.002145 0.001618 0.003122 Ang= 0.47 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726392116 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000854251 -0.001623866 -0.001447324 2 7 0.001173695 -0.000171879 0.002598657 3 6 -0.002305346 0.003008149 -0.000714534 4 6 0.000226997 0.000843733 -0.000544600 5 6 0.000013514 -0.000401172 0.000377396 6 6 0.000030045 0.000378177 0.000033832 7 6 -0.000041982 -0.000157305 -0.000387121 8 6 0.000958517 -0.001466493 -0.000362818 9 1 -0.000006635 -0.000052582 0.000049473 10 1 -0.000048041 0.000027064 -0.000012430 11 1 0.000012778 -0.000039673 -0.000019856 12 1 -0.000064166 -0.000020328 -0.000025436 13 6 0.001802805 0.000851095 0.000296498 14 1 0.000498689 -0.000505173 -0.000063944 15 1 0.000033696 -0.000039620 -0.000201873 16 1 0.000990165 -0.000654431 0.000066805 17 8 -0.002469745 -0.000815266 0.000645728 18 6 -0.000128237 -0.000142617 0.000115064 19 1 0.000218308 -0.000067141 -0.000125272 20 1 -0.000018394 -0.000090545 0.000128042 21 1 -0.000041140 0.000238789 0.000116218 22 1 -0.001689775 0.000901084 -0.000522503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008149 RMS 0.000876987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006499159 RMS 0.001464623 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 34 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00012 0.00127 0.00390 0.01649 0.01792 Eigenvalues --- 0.01926 0.01992 0.02044 0.02199 0.02277 Eigenvalues --- 0.02410 0.02462 0.02641 0.04344 0.05791 Eigenvalues --- 0.06068 0.06161 0.06783 0.11153 0.12263 Eigenvalues --- 0.13391 0.14316 0.14983 0.15073 0.15401 Eigenvalues --- 0.15565 0.15839 0.15915 0.16437 0.19002 Eigenvalues --- 0.20591 0.21146 0.22111 0.22611 0.23315 Eigenvalues --- 0.24826 0.25291 0.30898 0.32696 0.33101 Eigenvalues --- 0.33810 0.34144 0.34471 0.34682 0.34744 Eigenvalues --- 0.35330 0.35509 0.35601 0.35637 0.36296 Eigenvalues --- 0.38128 0.42537 0.43334 0.46041 0.46916 Eigenvalues --- 0.47501 0.47824 0.49078 0.883491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.08545418D-03 EMin= 1.22422700D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04314905 RMS(Int)= 0.00113025 Iteration 2 RMS(Cart)= 0.00133394 RMS(Int)= 0.00007944 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00007943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007943 Iteration 1 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000569 Iteration 4 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000613 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60088 -0.00058 0.00000 -0.00382 -0.00382 2.59705 R2 2.29875 -0.00059 0.00000 -0.00053 -0.00053 2.29822 R3 2.86858 -0.00016 0.00000 0.00039 0.00039 2.86897 R4 2.70313 0.00051 0.00000 -0.00457 -0.00457 2.69856 R5 1.90607 -0.00039 0.00000 -0.00092 -0.00092 1.90515 R6 2.64945 0.00351 0.00000 0.00239 0.00241 2.65186 R7 2.63298 0.00078 0.00000 0.00357 0.00358 2.63656 R8 2.63896 0.00047 0.00000 0.00213 0.00214 2.64111 R9 2.84186 -0.00002 0.00000 -0.00019 -0.00019 2.84167 R10 2.62639 -0.00061 0.00000 -0.00196 -0.00197 2.62442 R11 2.04914 -0.00006 0.00000 -0.00012 -0.00012 2.04902 R12 2.62630 -0.00064 0.00000 -0.00003 -0.00005 2.62625 R13 2.04747 -0.00001 0.00000 -0.00006 -0.00006 2.04741 R14 2.62403 -0.00058 0.00000 -0.00203 -0.00204 2.62199 R15 2.04692 -0.00002 0.00000 -0.00011 -0.00011 2.04682 R16 2.04907 0.00004 0.00000 0.00004 0.00004 2.04911 R17 2.06081 0.00020 0.00000 -0.00012 -0.00012 2.06070 R18 2.06526 0.00019 0.00000 0.00028 0.00028 2.06555 R19 2.06424 -0.00117 0.00000 -0.00138 -0.00138 2.06286 R20 2.06200 -0.00026 0.00000 -0.00105 -0.00105 2.06096 R21 2.06228 -0.00016 0.00000 -0.00025 -0.00025 2.06203 R22 2.06249 -0.00026 0.00000 -0.00037 -0.00037 2.06212 A1 2.14551 0.00220 0.00000 0.00684 0.00679 2.15230 A2 2.01060 -0.00124 0.00000 -0.00338 -0.00342 2.00719 A3 2.12681 -0.00095 0.00000 -0.00310 -0.00314 2.12368 A4 2.17392 0.00536 0.00000 0.02249 0.02237 2.19629 A5 2.05628 -0.00485 0.00000 -0.02094 -0.02108 2.03520 A6 2.02229 -0.00060 0.00000 0.00456 0.00447 2.02676 A7 2.10744 0.00650 0.00000 0.01756 0.01736 2.12480 A8 2.06711 -0.00511 0.00000 -0.01382 -0.01400 2.05311 A9 2.10863 -0.00140 0.00000 -0.00384 -0.00398 2.10466 A10 2.05102 -0.00088 0.00000 -0.00211 -0.00217 2.04884 A11 2.12621 0.00450 0.00000 0.01214 0.01201 2.13821 A12 2.10596 -0.00362 0.00000 -0.01005 -0.01019 2.09577 A13 2.12740 0.00112 0.00000 0.00454 0.00454 2.13194 A14 2.07046 -0.00060 0.00000 -0.00297 -0.00299 2.06747 A15 2.08528 -0.00053 0.00000 -0.00164 -0.00165 2.08363 A16 2.09120 -0.00009 0.00000 -0.00197 -0.00202 2.08918 A17 2.09291 0.00006 0.00000 0.00075 0.00074 2.09366 A18 2.09907 0.00003 0.00000 0.00125 0.00124 2.10031 A19 2.08288 0.00014 0.00000 -0.00093 -0.00096 2.08192 A20 2.10514 -0.00004 0.00000 0.00064 0.00065 2.10579 A21 2.09508 -0.00011 0.00000 0.00028 0.00030 2.09538 A22 2.10508 0.00111 0.00000 0.00447 0.00446 2.10954 A23 2.07928 -0.00050 0.00000 -0.00287 -0.00287 2.07641 A24 2.09878 -0.00062 0.00000 -0.00164 -0.00164 2.09714 A25 1.93263 -0.00054 0.00000 -0.00342 -0.00342 1.92921 A26 1.94091 0.00011 0.00000 -0.00131 -0.00132 1.93959 A27 1.93116 0.00025 0.00000 0.00554 0.00554 1.93670 A28 1.89032 -0.00011 0.00000 -0.00090 -0.00090 1.88941 A29 1.89731 0.00027 0.00000 0.00233 0.00233 1.89964 A30 1.86961 0.00003 0.00000 -0.00223 -0.00222 1.86738 A31 1.89409 0.00006 0.00000 0.00059 0.00059 1.89468 A32 1.89495 0.00001 0.00000 -0.00053 -0.00053 1.89442 A33 1.98778 -0.00004 0.00000 0.00235 0.00235 1.99013 A34 1.87587 -0.00002 0.00000 0.00002 0.00002 1.87589 A35 1.90709 -0.00004 0.00000 -0.00038 -0.00038 1.90671 A36 1.90091 0.00002 0.00000 -0.00215 -0.00215 1.89876 D1 0.11981 -0.00112 0.00000 -0.04928 -0.04920 0.07061 D2 2.98620 -0.00171 0.00000 -0.02224 -0.02238 2.96382 D3 -3.04570 -0.00020 0.00000 -0.03227 -0.03212 -3.07782 D4 -0.17931 -0.00079 0.00000 -0.00522 -0.00530 -0.18461 D5 2.16475 -0.00048 0.00000 0.00764 0.00767 2.17241 D6 -2.08451 -0.00046 0.00000 0.00770 0.00772 -2.07679 D7 0.03647 -0.00045 0.00000 0.00612 0.00614 0.04262 D8 -1.00048 0.00048 0.00000 0.02461 0.02459 -0.97590 D9 1.03345 0.00050 0.00000 0.02466 0.02464 1.05809 D10 -3.12876 0.00051 0.00000 0.02309 0.02306 -3.10569 D11 -1.09956 -0.00303 0.00000 0.00000 0.00000 -1.09955 D12 2.04563 -0.00159 0.00000 0.03402 0.03414 2.07977 D13 2.31242 -0.00182 0.00000 -0.02287 -0.02306 2.28936 D14 -0.82558 -0.00038 0.00000 0.01115 0.01108 -0.81450 D15 -3.13516 0.00049 0.00000 0.01039 0.01071 -3.12445 D16 0.00567 -0.00037 0.00000 -0.01734 -0.01722 -0.01156 D17 0.00275 -0.00099 0.00000 -0.02446 -0.02444 -0.02169 D18 -3.13961 -0.00185 0.00000 -0.05220 -0.05237 3.09121 D19 3.12192 -0.00042 0.00000 -0.01142 -0.01115 3.11077 D20 -0.02914 -0.00071 0.00000 -0.01664 -0.01640 -0.04554 D21 -0.01607 0.00100 0.00000 0.02258 0.02253 0.00645 D22 3.11606 0.00071 0.00000 0.01736 0.01727 3.13333 D23 0.00917 0.00032 0.00000 0.00859 0.00870 0.01787 D24 3.14073 0.00002 0.00000 0.00052 0.00060 3.14132 D25 -3.13166 0.00116 0.00000 0.03597 0.03591 -3.09575 D26 -0.00011 0.00086 0.00000 0.02790 0.02781 0.02770 D27 -2.93647 0.00088 0.00000 0.08008 0.08011 -2.85636 D28 -0.83385 0.00046 0.00000 0.07577 0.07581 -0.75804 D29 1.24176 0.00073 0.00000 0.07575 0.07578 1.31755 D30 0.20433 -0.00000 0.00000 0.05149 0.05146 0.25579 D31 2.30695 -0.00043 0.00000 0.04718 0.04715 2.35411 D32 -1.90062 -0.00016 0.00000 0.04716 0.04713 -1.85349 D33 -0.00787 0.00034 0.00000 0.00949 0.00943 0.00156 D34 3.13589 -0.00010 0.00000 -0.00202 -0.00205 3.13383 D35 -3.13934 0.00065 0.00000 0.01763 0.01761 -3.12173 D36 0.00442 0.00020 0.00000 0.00612 0.00613 0.01054 D37 -0.00554 -0.00036 0.00000 -0.01187 -0.01190 -0.01744 D38 -3.13361 -0.00035 0.00000 -0.01094 -0.01090 3.13867 D39 3.13388 0.00009 0.00000 -0.00032 -0.00037 3.13351 D40 0.00581 0.00010 0.00000 0.00061 0.00063 0.00644 D41 0.01736 -0.00030 0.00000 -0.00389 -0.00382 0.01353 D42 -3.11467 -0.00001 0.00000 0.00139 0.00150 -3.11317 D43 -3.13768 -0.00031 0.00000 -0.00482 -0.00481 3.14069 D44 0.01348 -0.00002 0.00000 0.00047 0.00051 0.01399 Item Value Threshold Converged? Maximum Force 0.006499 0.000450 NO RMS Force 0.001402 0.000300 NO Maximum Displacement 0.175229 0.001800 NO RMS Displacement 0.043058 0.001200 NO Predicted change in Energy=-5.658435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510415 0.335815 0.480345 2 7 0 0.394084 -0.615943 0.886227 3 6 0 1.371473 -0.455684 1.914941 4 6 0 2.402591 0.490678 1.812670 5 6 0 3.321979 0.555905 2.863287 6 6 0 3.248035 -0.288299 3.963547 7 6 0 2.234132 -1.235893 4.037499 8 6 0 1.297267 -1.308538 3.016638 9 1 0 0.485006 -2.024704 3.072639 10 1 0 2.163494 -1.903890 4.887181 11 1 0 3.984212 -0.211622 4.754758 12 1 0 4.125978 1.280836 2.802023 13 6 0 2.560804 1.387394 0.615959 14 1 0 3.557228 1.830088 0.598746 15 1 0 2.416766 0.832001 -0.314381 16 1 0 1.819304 2.188440 0.627382 17 8 0 -0.529008 1.469888 0.919195 18 6 0 -1.496893 -0.126096 -0.577205 19 1 0 -2.508273 0.047793 -0.208009 20 1 0 -1.363152 0.488786 -1.468667 21 1 0 -1.391006 -1.175984 -0.855223 22 1 0 0.223485 -1.560971 0.579300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374301 0.000000 3 C 2.495204 1.428015 0.000000 4 C 3.206974 2.473259 1.403304 0.000000 5 C 4.518196 3.722172 2.393145 1.397613 0.000000 6 C 5.162186 4.209785 2.783215 2.438822 1.388785 7 C 4.759848 3.701437 2.420363 2.821222 2.402651 8 C 3.521987 2.415384 1.395207 2.430732 2.756651 9 H 3.644572 2.602551 2.141942 3.404674 3.840806 10 H 5.620167 4.560401 3.399825 3.904323 3.389518 11 H 6.226714 5.293207 3.866591 3.413302 2.146000 12 H 5.270616 4.603812 3.374864 2.138511 1.084293 13 C 3.249092 2.963289 2.549274 1.503745 2.514208 14 H 4.335042 4.008890 3.425587 2.144952 2.609028 15 H 3.073463 2.762108 2.778605 2.154309 3.315601 16 H 2.980173 3.156393 2.974853 2.151169 3.149996 17 O 1.216165 2.281201 2.882910 3.217364 4.409644 18 C 1.518193 2.440773 3.814046 4.614963 5.960170 19 H 2.132657 3.171998 4.451162 5.328779 6.609302 20 H 2.132887 3.139081 4.451854 4.994797 6.381283 21 H 2.201072 2.555942 3.977931 4.928164 6.248118 22 H 2.036222 1.008160 2.079297 3.237123 4.392997 6 7 8 9 10 6 C 0.000000 7 C 1.389750 0.000000 8 C 2.396460 1.387498 0.000000 9 H 3.382773 2.147701 1.084342 0.000000 10 H 2.153942 1.083129 2.145629 2.474769 0.000000 11 H 1.083444 2.150901 3.382893 4.285002 2.489242 12 H 2.140586 3.382220 3.840901 4.925089 4.282722 13 C 3.806124 4.323805 3.824635 4.688990 5.406824 14 H 3.988114 4.793313 4.561206 5.515262 5.854551 15 H 4.499639 4.821659 4.114714 4.833670 5.882643 16 H 4.393804 4.850468 4.267309 5.050764 5.917054 17 O 5.159977 4.967899 3.931183 4.228206 5.863179 18 C 6.569557 6.037192 4.703318 4.566618 6.813112 19 H 7.116876 6.493273 5.169151 4.900777 7.182997 20 H 7.167696 6.799473 5.515992 5.509699 7.652381 21 H 6.747535 6.089659 4.715474 4.434845 6.792608 22 H 4.713886 4.013417 2.675322 2.549545 4.736989 11 12 13 14 15 11 H 0.000000 12 H 2.461850 0.000000 13 C 4.659678 2.690725 0.000000 14 H 4.650089 2.340851 1.090475 0.000000 15 H 5.407606 3.582573 1.093042 1.769359 0.000000 16 H 5.242362 3.297507 1.091617 1.774716 1.756076 17 O 6.156962 5.024906 3.105752 4.114579 3.256715 18 C 7.647199 6.709345 4.492125 5.545597 4.037790 19 H 8.176107 7.388773 5.307447 6.373204 4.988216 20 H 8.235041 6.999763 4.533276 5.503038 3.967108 21 H 7.829103 7.060349 4.934783 5.969549 4.338622 22 H 5.779123 5.314679 3.762613 4.755365 3.366817 16 17 18 19 20 16 H 0.000000 17 O 2.473063 0.000000 18 C 4.219628 2.392316 0.000000 19 H 4.899813 2.685225 1.090611 0.000000 20 H 4.172561 2.712976 1.091179 1.759272 0.000000 21 H 4.880938 3.300339 1.091225 1.778989 1.774416 22 H 4.075173 3.141319 2.521125 3.266570 3.303497 21 22 21 H 0.000000 22 H 2.193776 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701611 0.7519728 0.6210311 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.5290865580 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.99D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.83D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.026398 0.008925 0.009902 Rot= 0.999996 -0.001349 -0.000756 -0.002256 Ang= -0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726735452 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762418 0.000079689 0.000547105 2 7 0.001634663 -0.000233281 -0.001064776 3 6 -0.001172620 0.000597664 0.001061372 4 6 0.000550471 -0.000772593 -0.000144250 5 6 -0.000098376 0.000083778 -0.000100936 6 6 0.000070747 -0.000083537 0.000025590 7 6 -0.000044204 0.000117149 -0.000003562 8 6 0.000067486 -0.000015819 -0.000038198 9 1 -0.000022816 -0.000001918 0.000021720 10 1 -0.000017955 -0.000041461 -0.000003993 11 1 -0.000023198 0.000017055 -0.000006239 12 1 0.000000163 0.000060753 -0.000009087 13 6 -0.000768924 -0.000222126 -0.000133331 14 1 -0.000012146 0.000072274 -0.000021866 15 1 0.000006168 0.000057407 0.000036888 16 1 -0.000311500 0.000131095 0.000021387 17 8 0.001033341 0.000212318 -0.000012876 18 6 -0.000175831 -0.000155261 -0.000234403 19 1 -0.000000160 0.000069913 0.000008683 20 1 0.000003881 0.000019051 0.000030012 21 1 0.000056811 0.000037464 0.000089576 22 1 -0.000013586 -0.000029614 -0.000068817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634663 RMS 0.000401270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002193304 RMS 0.000490207 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 34 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.43D-04 DEPred=-5.66D-04 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.1923D+00 6.1875D-01 Trust test= 6.07D-01 RLast= 2.06D-01 DXMaxT set to 7.09D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00131 0.00390 0.01639 0.01755 Eigenvalues --- 0.01926 0.01992 0.02118 0.02209 0.02278 Eigenvalues --- 0.02459 0.02482 0.02652 0.04402 0.05785 Eigenvalues --- 0.06077 0.06152 0.06778 0.11050 0.12261 Eigenvalues --- 0.13379 0.14321 0.14988 0.15079 0.15399 Eigenvalues --- 0.15565 0.15838 0.15931 0.16448 0.19528 Eigenvalues --- 0.20579 0.21299 0.22250 0.22745 0.23315 Eigenvalues --- 0.25185 0.26092 0.31157 0.32685 0.33114 Eigenvalues --- 0.34098 0.34224 0.34575 0.34704 0.35136 Eigenvalues --- 0.35495 0.35550 0.35625 0.35786 0.36337 Eigenvalues --- 0.38114 0.42597 0.43866 0.46194 0.47011 Eigenvalues --- 0.47568 0.48211 0.50801 0.883471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.43437818D-05 EMin= 1.22515613D-04 Quartic linear search produced a step of -0.25664. Iteration 1 RMS(Cart)= 0.02415955 RMS(Int)= 0.00054363 Iteration 2 RMS(Cart)= 0.00058796 RMS(Int)= 0.00002163 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002163 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59705 -0.00005 0.00098 0.00025 0.00123 2.59828 R2 2.29822 0.00018 0.00014 0.00008 0.00022 2.29844 R3 2.86897 0.00016 -0.00010 0.00018 0.00008 2.86905 R4 2.69856 -0.00071 0.00117 -0.00171 -0.00054 2.69802 R5 1.90515 0.00005 0.00024 -0.00006 0.00018 1.90533 R6 2.65186 -0.00112 -0.00062 0.00067 0.00004 2.65190 R7 2.63656 -0.00019 -0.00092 0.00025 -0.00067 2.63589 R8 2.64111 -0.00022 -0.00055 -0.00018 -0.00073 2.64038 R9 2.84167 -0.00001 0.00005 -0.00004 0.00001 2.84167 R10 2.62442 0.00018 0.00051 -0.00004 0.00046 2.62489 R11 2.04902 0.00004 0.00003 0.00006 0.00009 2.04910 R12 2.62625 0.00027 0.00001 -0.00012 -0.00010 2.62615 R13 2.04741 -0.00002 0.00002 -0.00008 -0.00007 2.04735 R14 2.62199 0.00009 0.00052 -0.00013 0.00040 2.62239 R15 2.04682 0.00002 0.00003 0.00004 0.00007 2.04689 R16 2.04911 0.00002 -0.00001 0.00008 0.00007 2.04918 R17 2.06070 0.00002 0.00003 0.00030 0.00033 2.06103 R18 2.06555 -0.00006 -0.00007 0.00046 0.00039 2.06594 R19 2.06286 0.00031 0.00035 -0.00081 -0.00045 2.06240 R20 2.06096 0.00001 0.00027 0.00028 0.00055 2.06151 R21 2.06203 -0.00001 0.00006 -0.00066 -0.00060 2.06143 R22 2.06212 -0.00005 0.00010 -0.00030 -0.00020 2.06191 A1 2.15230 -0.00114 -0.00174 -0.00005 -0.00179 2.15052 A2 2.00719 0.00055 0.00088 -0.00001 0.00088 2.00806 A3 2.12368 0.00058 0.00081 0.00009 0.00091 2.12458 A4 2.19629 -0.00203 -0.00574 0.00109 -0.00467 2.19162 A5 2.03520 0.00104 0.00541 -0.00645 -0.00106 2.03414 A6 2.02676 0.00094 -0.00115 0.00278 0.00159 2.02836 A7 2.12480 -0.00219 -0.00446 0.00098 -0.00343 2.12137 A8 2.05311 0.00172 0.00359 -0.00106 0.00257 2.05568 A9 2.10466 0.00048 0.00102 -0.00034 0.00071 2.10537 A10 2.04884 0.00029 0.00056 -0.00017 0.00041 2.04925 A11 2.13821 -0.00152 -0.00308 0.00024 -0.00281 2.13540 A12 2.09577 0.00124 0.00261 -0.00015 0.00250 2.09827 A13 2.13194 -0.00035 -0.00116 0.00045 -0.00072 2.13122 A14 2.06747 0.00015 0.00077 -0.00069 0.00008 2.06755 A15 2.08363 0.00021 0.00042 0.00023 0.00066 2.08429 A16 2.08918 -0.00000 0.00052 -0.00044 0.00009 2.08927 A17 2.09366 -0.00001 -0.00019 0.00029 0.00010 2.09376 A18 2.10031 0.00001 -0.00032 0.00014 -0.00018 2.10013 A19 2.08192 0.00002 0.00025 0.00039 0.00064 2.08256 A20 2.10579 0.00002 -0.00017 0.00014 -0.00003 2.10576 A21 2.09538 -0.00004 -0.00008 -0.00052 -0.00060 2.09478 A22 2.10954 -0.00043 -0.00114 0.00001 -0.00113 2.10841 A23 2.07641 0.00023 0.00074 0.00060 0.00134 2.07775 A24 2.09714 0.00020 0.00042 -0.00064 -0.00022 2.09692 A25 1.92921 0.00012 0.00088 -0.00086 0.00002 1.92923 A26 1.93959 0.00004 0.00034 -0.00053 -0.00019 1.93941 A27 1.93670 -0.00017 -0.00142 0.00113 -0.00030 1.93641 A28 1.88941 -0.00002 0.00023 -0.00155 -0.00131 1.88810 A29 1.89964 0.00004 -0.00060 0.00117 0.00057 1.90021 A30 1.86738 -0.00001 0.00057 0.00066 0.00123 1.86861 A31 1.89468 -0.00002 -0.00015 -0.00022 -0.00037 1.89431 A32 1.89442 -0.00001 0.00014 0.00019 0.00033 1.89475 A33 1.99013 -0.00012 -0.00060 -0.00042 -0.00102 1.98910 A34 1.87589 0.00000 -0.00000 -0.00022 -0.00023 1.87566 A35 1.90671 0.00008 0.00010 -0.00071 -0.00061 1.90610 A36 1.89876 0.00008 0.00055 0.00139 0.00194 1.90070 D1 0.07061 0.00054 0.01263 0.00727 0.01987 0.09048 D2 2.96382 0.00047 0.00574 -0.00507 0.00072 2.96454 D3 -3.07782 0.00026 0.00824 0.01134 0.01954 -3.05829 D4 -0.18461 0.00019 0.00136 -0.00101 0.00038 -0.18423 D5 2.17241 0.00017 -0.00197 -0.04746 -0.04943 2.12298 D6 -2.07679 0.00015 -0.00198 -0.04774 -0.04973 -2.12652 D7 0.04262 0.00016 -0.00158 -0.04611 -0.04769 -0.00507 D8 -0.97590 -0.00012 -0.00631 -0.04347 -0.04977 -1.02567 D9 1.05809 -0.00013 -0.00632 -0.04375 -0.05007 1.00802 D10 -3.10569 -0.00013 -0.00592 -0.04211 -0.04803 3.12947 D11 -1.09955 0.00033 -0.00000 0.00000 -0.00001 -1.09956 D12 2.07977 0.00036 -0.00876 0.01294 0.00415 2.08392 D13 2.28936 0.00039 0.00592 0.01345 0.01942 2.30878 D14 -0.81450 0.00041 -0.00284 0.02640 0.02357 -0.79093 D15 -3.12445 0.00005 -0.00275 0.00603 0.00319 -3.12126 D16 -0.01156 0.00037 0.00442 0.00288 0.00726 -0.00430 D17 -0.02169 0.00006 0.00627 -0.00731 -0.00104 -0.02273 D18 3.09121 0.00038 0.01344 -0.01045 0.00303 3.09423 D19 3.11077 -0.00014 0.00286 -0.00561 -0.00283 3.10794 D20 -0.04554 -0.00009 0.00421 -0.00787 -0.00373 -0.04926 D21 0.00645 -0.00005 -0.00578 0.00715 0.00138 0.00783 D22 3.13333 -0.00001 -0.00443 0.00489 0.00048 3.13381 D23 0.01787 -0.00001 -0.00223 0.00344 0.00118 0.01905 D24 3.14132 0.00007 -0.00015 0.00273 0.00256 -3.13930 D25 -3.09575 -0.00027 -0.00922 0.00650 -0.00271 -3.09846 D26 0.02770 -0.00019 -0.00714 0.00579 -0.00133 0.02637 D27 -2.85636 -0.00023 -0.02056 -0.03609 -0.05666 -2.91302 D28 -0.75804 -0.00014 -0.01946 -0.03896 -0.05842 -0.81646 D29 1.31755 -0.00024 -0.01945 -0.03774 -0.05720 1.26034 D30 0.25579 0.00008 -0.01321 -0.03932 -0.05252 0.20327 D31 2.35411 0.00017 -0.01210 -0.04218 -0.05428 2.29983 D32 -1.85349 0.00007 -0.01209 -0.04097 -0.05306 -1.90655 D33 0.00156 -0.00005 -0.00242 0.00077 -0.00164 -0.00008 D34 3.13383 0.00003 0.00053 -0.00030 0.00024 3.13407 D35 -3.12173 -0.00013 -0.00452 0.00149 -0.00303 -3.12476 D36 0.01054 -0.00005 -0.00157 0.00042 -0.00115 0.00939 D37 -0.01744 0.00006 0.00305 -0.00117 0.00189 -0.01555 D38 3.13867 0.00003 0.00280 -0.00177 0.00102 3.13969 D39 3.13351 -0.00002 0.00009 -0.00010 0.00001 3.13352 D40 0.00644 -0.00005 -0.00016 -0.00070 -0.00087 0.00557 D41 0.01353 -0.00001 0.00098 -0.00275 -0.00179 0.01174 D42 -3.11317 -0.00005 -0.00038 -0.00048 -0.00090 -3.11407 D43 3.14069 0.00003 0.00124 -0.00215 -0.00092 3.13977 D44 0.01399 -0.00002 -0.00013 0.00012 -0.00003 0.01397 Item Value Threshold Converged? Maximum Force 0.002193 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.102097 0.001800 NO RMS Displacement 0.024181 0.001200 NO Predicted change in Energy=-2.651856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496932 0.340529 0.470992 2 7 0 0.400433 -0.617376 0.880435 3 6 0 1.371984 -0.457412 1.914319 4 6 0 2.404797 0.487073 1.811505 5 6 0 3.322806 0.553459 2.862740 6 6 0 3.246365 -0.289530 3.964071 7 6 0 2.230439 -1.234834 4.038572 8 6 0 1.294726 -1.308831 3.016468 9 1 0 0.481678 -2.024103 3.073226 10 1 0 2.157402 -1.901083 4.889470 11 1 0 3.981155 -0.212503 4.756488 12 1 0 4.126573 1.278750 2.801884 13 6 0 2.559759 1.382741 0.613579 14 1 0 3.535805 1.869319 0.623362 15 1 0 2.470793 0.815336 -0.316649 16 1 0 1.783221 2.149424 0.596564 17 8 0 -0.496172 1.479720 0.897114 18 6 0 -1.499135 -0.121233 -0.571797 19 1 0 -2.504692 0.023004 -0.174156 20 1 0 -1.401184 0.514357 -1.452939 21 1 0 -1.377889 -1.163131 -0.872265 22 1 0 0.215157 -1.563676 0.585871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374951 0.000000 3 C 2.492539 1.427731 0.000000 4 C 3.199763 2.470663 1.403327 0.000000 5 C 4.511784 3.720303 2.393129 1.397226 0.000000 6 C 5.158570 4.208993 2.782620 2.438214 1.389030 7 C 4.758986 3.701892 2.419459 2.820495 2.402882 8 C 3.522765 2.416714 1.394853 2.430940 2.757692 9 H 3.649765 2.606495 2.142483 3.405339 3.841893 10 H 5.620788 4.561491 3.398910 3.903634 3.389775 11 H 6.222908 5.292379 3.865964 3.412805 2.146254 12 H 5.262140 4.601237 3.374876 2.138250 1.084339 13 C 3.232630 2.955397 2.547331 1.503748 2.515685 14 H 4.315482 4.010025 3.429631 2.145103 2.606083 15 H 3.106962 2.787842 2.793651 2.154333 3.301972 16 H 2.913241 3.106102 2.949778 2.150779 3.170644 17 O 1.216280 2.280788 2.877011 3.199544 4.393887 18 C 1.518237 2.442027 3.812756 4.614201 5.958386 19 H 2.132636 3.156264 4.429576 5.316135 6.592712 20 H 2.132932 3.157733 4.469141 5.014263 6.398648 21 H 2.200323 2.555824 3.978052 4.922856 6.244476 22 H 2.036237 1.008255 2.080107 3.240722 4.395893 6 7 8 9 10 6 C 0.000000 7 C 1.389697 0.000000 8 C 2.397044 1.387707 0.000000 9 H 3.383170 2.147790 1.084381 0.000000 10 H 2.153905 1.083166 2.145485 2.474252 0.000000 11 H 1.083408 2.150714 3.383268 4.285044 2.488988 12 H 2.141249 3.382724 3.842002 4.926228 4.283338 13 C 3.807061 4.323277 3.823446 4.687736 5.406351 14 H 3.988075 4.796187 4.566183 5.521618 5.857952 15 H 4.488519 4.819639 4.123698 4.848736 5.880546 16 H 4.407879 4.847745 4.249011 5.024560 5.914023 17 O 5.151996 4.967089 3.933827 4.238919 5.866020 18 C 6.566749 6.033683 4.700180 4.564069 6.809079 19 H 7.092056 6.461478 5.137066 4.863594 7.146855 20 H 7.182614 6.812125 5.528793 5.520428 7.663161 21 H 6.748115 6.094382 4.720842 4.445916 6.800033 22 H 4.714224 4.011315 2.671745 2.543613 4.733617 11 12 13 14 15 11 H 0.000000 12 H 2.462815 0.000000 13 C 4.661423 2.693399 0.000000 14 H 4.649199 2.333182 1.090651 0.000000 15 H 5.392065 3.561124 1.093246 1.768828 0.000000 16 H 5.264464 3.333588 1.091377 1.775028 1.756844 17 O 6.148565 5.003830 3.070588 4.059995 3.273760 18 C 7.644117 6.707478 4.487947 5.544485 4.086880 19 H 8.150640 7.376136 5.302648 6.366515 5.040193 20 H 8.249539 7.017401 4.551226 5.524564 4.046473 21 H 7.829809 7.054166 4.918768 5.964650 4.362957 22 H 5.779486 5.318766 3.765541 4.776355 3.400314 16 17 18 19 20 16 H 0.000000 17 O 2.394675 0.000000 18 C 4.158703 2.393049 0.000000 19 H 4.847873 2.702553 1.090902 0.000000 20 H 4.124845 2.696984 1.090862 1.759103 0.000000 21 H 4.808649 3.300423 1.091116 1.778752 1.775300 22 H 4.030640 3.140879 2.521831 3.239255 3.329793 21 22 21 H 0.000000 22 H 2.196450 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2749123 0.7539645 0.6215699 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.8924537776 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.94D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.77D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.010460 0.001370 -0.007813 Rot= 0.999998 0.001051 0.000570 0.001533 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726768344 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293242 -0.000045363 0.000323955 2 7 0.000573200 0.000160054 -0.000718262 3 6 -0.000531165 0.000225111 0.000395202 4 6 0.000196746 -0.000322650 -0.000168569 5 6 -0.000074939 0.000107504 0.000005175 6 6 -0.000009037 -0.000028251 0.000041779 7 6 0.000005295 -0.000012045 0.000010568 8 6 0.000081138 0.000057139 0.000036435 9 1 -0.000021115 -0.000002441 -0.000026717 10 1 0.000007604 -0.000014151 -0.000003374 11 1 0.000000099 0.000010830 0.000001118 12 1 -0.000002465 -0.000015359 0.000010309 13 6 0.000133829 0.000012935 -0.000001868 14 1 -0.000028152 -0.000094566 -0.000052961 15 1 -0.000119622 -0.000026493 -0.000021890 16 1 -0.000065895 0.000087020 0.000068390 17 8 0.000088719 -0.000025703 0.000042710 18 6 -0.000014895 -0.000076201 -0.000089973 19 1 -0.000018462 0.000034206 0.000000644 20 1 0.000020294 0.000012370 0.000005624 21 1 -0.000002507 0.000005645 0.000043432 22 1 0.000074571 -0.000049591 0.000098273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718262 RMS 0.000168117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326013 RMS 0.000079656 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 34 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.29D-05 DEPred=-2.65D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.1923D+00 5.5999D-01 Trust test= 1.24D+00 RLast= 1.87D-01 DXMaxT set to 7.09D-01 ITU= 1 1 0 Eigenvalues --- 0.00012 0.00143 0.00379 0.01649 0.01763 Eigenvalues --- 0.01926 0.01993 0.02072 0.02203 0.02278 Eigenvalues --- 0.02425 0.02463 0.02639 0.04365 0.05785 Eigenvalues --- 0.06076 0.06159 0.06778 0.11144 0.12258 Eigenvalues --- 0.13381 0.14338 0.14989 0.15071 0.15376 Eigenvalues --- 0.15559 0.15835 0.15924 0.16445 0.19484 Eigenvalues --- 0.20565 0.21322 0.22211 0.22693 0.23314 Eigenvalues --- 0.25129 0.25690 0.31016 0.32683 0.33098 Eigenvalues --- 0.34012 0.34173 0.34558 0.34693 0.34895 Eigenvalues --- 0.35447 0.35535 0.35613 0.35689 0.36309 Eigenvalues --- 0.38109 0.42562 0.43656 0.46138 0.46973 Eigenvalues --- 0.47549 0.48003 0.49664 0.883461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.73082367D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.61638 1.61638 Iteration 1 RMS(Cart)= 0.05062658 RMS(Int)= 0.00301800 Iteration 2 RMS(Cart)= 0.00313513 RMS(Int)= 0.00001567 Iteration 3 RMS(Cart)= 0.00000942 RMS(Int)= 0.00001386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001386 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59828 -0.00002 -0.00199 0.00277 0.00079 2.59907 R2 2.29844 -0.00001 -0.00035 0.00006 -0.00029 2.29814 R3 2.86905 0.00005 -0.00013 0.00010 -0.00003 2.86902 R4 2.69802 -0.00008 0.00087 -0.00108 -0.00021 2.69781 R5 1.90533 0.00000 -0.00029 0.00029 -0.00000 1.90532 R6 2.65190 -0.00016 -0.00007 -0.00026 -0.00033 2.65158 R7 2.63589 -0.00002 0.00108 -0.00093 0.00015 2.63604 R8 2.64038 -0.00001 0.00118 -0.00113 0.00005 2.64042 R9 2.84167 -0.00001 -0.00001 -0.00018 -0.00019 2.84148 R10 2.62489 0.00005 -0.00075 0.00082 0.00007 2.62495 R11 2.04910 -0.00001 -0.00014 0.00011 -0.00003 2.04908 R12 2.62615 0.00001 0.00016 0.00002 0.00018 2.62633 R13 2.04735 0.00000 0.00011 -0.00010 0.00001 2.04736 R14 2.62239 0.00001 -0.00064 0.00049 -0.00015 2.62223 R15 2.04689 0.00001 -0.00011 0.00012 0.00001 2.04690 R16 2.04918 0.00002 -0.00012 0.00025 0.00013 2.04931 R17 2.06103 -0.00007 -0.00054 0.00026 -0.00028 2.06075 R18 2.06594 0.00004 -0.00062 0.00017 -0.00045 2.06548 R19 2.06240 0.00011 0.00073 0.00021 0.00094 2.06334 R20 2.06151 0.00002 -0.00089 -0.00066 -0.00155 2.05996 R21 2.06143 0.00000 0.00097 0.00063 0.00160 2.06303 R22 2.06191 -0.00002 0.00033 -0.00032 0.00001 2.06192 A1 2.15052 -0.00014 0.00289 -0.00403 -0.00117 2.14935 A2 2.00806 0.00004 -0.00142 0.00194 0.00051 2.00857 A3 2.12458 0.00009 -0.00147 0.00201 0.00052 2.12510 A4 2.19162 -0.00019 0.00755 -0.01062 -0.00300 2.18862 A5 2.03414 0.00017 0.00171 -0.00013 0.00165 2.03579 A6 2.02836 -0.00003 -0.00258 0.00129 -0.00121 2.02715 A7 2.12137 -0.00025 0.00554 -0.00679 -0.00124 2.12013 A8 2.05568 0.00022 -0.00415 0.00555 0.00140 2.05708 A9 2.10537 0.00002 -0.00115 0.00098 -0.00017 2.10520 A10 2.04925 0.00004 -0.00066 0.00091 0.00025 2.04950 A11 2.13540 -0.00019 0.00454 -0.00478 -0.00023 2.13517 A12 2.09827 0.00016 -0.00404 0.00412 0.00008 2.09835 A13 2.13122 -0.00002 0.00116 -0.00135 -0.00019 2.13103 A14 2.06755 0.00003 -0.00012 0.00060 0.00048 2.06803 A15 2.08429 -0.00000 -0.00107 0.00076 -0.00030 2.08399 A16 2.08927 -0.00001 -0.00015 0.00020 0.00005 2.08933 A17 2.09376 -0.00000 -0.00017 -0.00005 -0.00022 2.09354 A18 2.10013 0.00001 0.00029 -0.00013 0.00016 2.10029 A19 2.08256 -0.00002 -0.00104 0.00091 -0.00013 2.08244 A20 2.10576 0.00001 0.00005 0.00008 0.00013 2.10589 A21 2.09478 0.00001 0.00097 -0.00097 -0.00000 2.09478 A22 2.10841 0.00000 0.00183 -0.00167 0.00016 2.10857 A23 2.07775 -0.00003 -0.00216 0.00179 -0.00037 2.07738 A24 2.09692 0.00003 0.00035 -0.00013 0.00022 2.09714 A25 1.92923 0.00004 -0.00003 0.00104 0.00100 1.93023 A26 1.93941 -0.00004 0.00031 0.00016 0.00047 1.93987 A27 1.93641 -0.00008 0.00048 -0.00240 -0.00192 1.93448 A28 1.88810 0.00002 0.00212 -0.00060 0.00152 1.88963 A29 1.90021 0.00004 -0.00093 0.00145 0.00052 1.90073 A30 1.86861 0.00002 -0.00198 0.00040 -0.00158 1.86703 A31 1.89431 -0.00000 0.00060 -0.00047 0.00013 1.89444 A32 1.89475 -0.00003 -0.00053 0.00011 -0.00042 1.89433 A33 1.98910 -0.00002 0.00165 -0.00148 0.00017 1.98927 A34 1.87566 0.00000 0.00037 0.00001 0.00038 1.87604 A35 1.90610 0.00002 0.00099 0.00266 0.00365 1.90975 A36 1.90070 0.00003 -0.00313 -0.00077 -0.00391 1.89680 D1 0.09048 0.00014 -0.03212 0.03366 0.00156 0.09204 D2 2.96454 -0.00009 -0.00116 -0.00870 -0.00988 2.95465 D3 -3.05829 0.00011 -0.03158 0.02109 -0.01046 -3.06875 D4 -0.18423 -0.00011 -0.00062 -0.02126 -0.02190 -0.20613 D5 2.12298 0.00004 0.07990 0.07001 0.14992 2.27290 D6 -2.12652 0.00003 0.08038 0.06983 0.15021 -1.97631 D7 -0.00507 0.00004 0.07708 0.06793 0.14502 0.13995 D8 -1.02567 0.00001 0.08045 0.05763 0.13807 -0.88759 D9 1.00802 0.00000 0.08093 0.05744 0.13837 1.14639 D10 3.12947 0.00001 0.07763 0.05555 0.13317 -3.02055 D11 -1.09956 -0.00033 0.00001 0.00000 0.00001 -1.09955 D12 2.08392 -0.00019 -0.00671 0.00699 0.00029 2.08420 D13 2.30878 -0.00013 -0.03139 0.04242 0.01101 2.31979 D14 -0.79093 0.00000 -0.03811 0.04941 0.01129 -0.77963 D15 -3.12126 0.00008 -0.00516 0.00445 -0.00070 -3.12196 D16 -0.00430 0.00011 -0.01174 0.01615 0.00443 0.00013 D17 -0.02273 -0.00006 0.00169 -0.00264 -0.00095 -0.02369 D18 3.09423 -0.00003 -0.00489 0.00906 0.00418 3.09841 D19 3.10794 -0.00009 0.00458 -0.00446 0.00013 3.10807 D20 -0.04926 -0.00008 0.00602 -0.00540 0.00063 -0.04864 D21 0.00783 0.00005 -0.00223 0.00266 0.00044 0.00827 D22 3.13381 0.00006 -0.00078 0.00172 0.00094 3.13475 D23 0.01905 0.00002 -0.00190 0.00266 0.00076 0.01981 D24 -3.13930 0.00002 -0.00414 0.00395 -0.00020 -3.13949 D25 -3.09846 -0.00000 0.00438 -0.00865 -0.00425 -3.10272 D26 0.02637 -0.00001 0.00214 -0.00736 -0.00521 0.02116 D27 -2.91302 0.00006 0.09159 -0.03648 0.05511 -2.85791 D28 -0.81646 0.00009 0.09443 -0.03643 0.05801 -0.75846 D29 1.26034 0.00004 0.09246 -0.03739 0.05507 1.31541 D30 0.20327 0.00009 0.08489 -0.02450 0.06038 0.26365 D31 2.29983 0.00012 0.08773 -0.02446 0.06328 2.36311 D32 -1.90655 0.00007 0.08576 -0.02542 0.06034 -1.84621 D33 -0.00008 0.00001 0.00265 -0.00268 -0.00003 -0.00011 D34 3.13407 -0.00000 -0.00039 -0.00008 -0.00047 3.13360 D35 -3.12476 0.00002 0.00490 -0.00398 0.00092 -3.12383 D36 0.00939 0.00000 0.00186 -0.00138 0.00048 0.00987 D37 -0.01555 -0.00002 -0.00306 0.00255 -0.00051 -0.01605 D38 3.13969 -0.00003 -0.00165 0.00076 -0.00088 3.13881 D39 3.13352 -0.00000 -0.00001 -0.00005 -0.00006 3.13345 D40 0.00557 -0.00001 0.00140 -0.00184 -0.00044 0.00513 D41 0.01174 -0.00001 0.00289 -0.00258 0.00031 0.01205 D42 -3.11407 -0.00002 0.00145 -0.00164 -0.00019 -3.11426 D43 3.13977 -0.00000 0.00148 -0.00080 0.00068 3.14045 D44 0.01397 -0.00001 0.00004 0.00014 0.00019 0.01415 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.239172 0.001800 NO RMS Displacement 0.050663 0.001200 NO Predicted change in Energy=-2.678377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500152 0.332520 0.478576 2 7 0 0.402628 -0.624225 0.880154 3 6 0 1.373811 -0.462690 1.913983 4 6 0 2.399512 0.489490 1.813324 5 6 0 3.318396 0.559133 2.863618 6 6 0 3.249908 -0.288783 3.961730 7 6 0 2.241450 -1.242377 4.033794 8 6 0 1.304820 -1.319178 3.012847 9 1 0 0.497398 -2.041066 3.067421 10 1 0 2.175091 -1.913105 4.881721 11 1 0 3.985407 -0.209232 4.753248 12 1 0 4.117003 1.290225 2.804530 13 6 0 2.542510 1.394628 0.621171 14 1 0 3.535193 1.845486 0.598755 15 1 0 2.394988 0.844378 -0.311633 16 1 0 1.793683 2.188921 0.644529 17 8 0 -0.501797 1.468816 0.911922 18 6 0 -1.493338 -0.122033 -0.575915 19 1 0 -2.496566 0.149569 -0.247214 20 1 0 -1.292094 0.423072 -1.500138 21 1 0 -1.457816 -1.192048 -0.786512 22 1 0 0.217056 -1.571502 0.588941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375368 0.000000 3 C 2.490882 1.427618 0.000000 4 C 3.195973 2.469557 1.403155 0.000000 5 C 4.507891 3.719700 2.393186 1.397253 0.000000 6 C 5.155709 4.208995 2.782670 2.438141 1.389065 7 C 4.757758 3.702543 2.419567 2.820432 2.403031 8 C 3.522578 2.417703 1.394931 2.430738 2.757682 9 H 3.651183 2.607788 2.142379 3.405072 3.841952 10 H 5.620270 4.562387 3.399002 3.903574 3.389962 11 H 6.219852 5.292389 3.866019 3.412687 2.146157 12 H 5.257888 4.600535 3.375039 2.138560 1.084325 13 C 3.225864 2.953291 2.546929 1.503645 2.515675 14 H 4.311324 3.998952 3.424773 2.145617 2.613678 15 H 3.044383 2.747117 2.775716 2.154393 3.319077 16 H 2.955579 3.147117 2.969655 2.149692 3.147271 17 O 1.216125 2.280310 2.872760 3.192053 4.385261 18 C 1.518219 2.442749 3.812635 4.608330 5.953751 19 H 2.132114 3.205471 4.474981 5.322870 6.607481 20 H 2.133233 3.103982 4.421295 4.960987 6.349606 21 H 2.200426 2.561533 3.980295 4.946281 6.261173 22 H 2.037613 1.008254 2.079251 3.241901 4.396825 6 7 8 9 10 6 C 0.000000 7 C 1.389792 0.000000 8 C 2.396969 1.387627 0.000000 9 H 3.383282 2.147906 1.084449 0.000000 10 H 2.154074 1.083171 2.145416 2.474411 0.000000 11 H 1.083415 2.150904 3.383272 4.285305 2.489364 12 H 2.141082 3.382730 3.841973 4.926272 4.283347 13 C 3.807048 4.323242 3.823183 4.687282 5.406327 14 H 3.993256 4.796682 4.562620 5.516140 5.858385 15 H 4.502952 4.822952 4.113589 4.831630 5.884131 16 H 4.389013 4.843699 4.260830 5.044160 5.909812 17 O 5.144490 4.962062 3.930733 4.238377 5.861947 18 C 6.566309 6.037651 4.705534 4.573796 6.815504 19 H 7.136479 6.535544 5.218788 4.974887 7.237746 20 H 7.139224 6.773777 5.490576 5.489704 7.629365 21 H 6.747174 6.076385 4.699303 4.404145 6.771027 22 H 4.713732 4.009178 2.668748 2.538099 4.730598 11 12 13 14 15 11 H 0.000000 12 H 2.462355 0.000000 13 C 4.661371 2.693879 0.000000 14 H 4.656648 2.347820 1.090502 0.000000 15 H 5.412260 3.588118 1.093006 1.769489 0.000000 16 H 5.237974 3.297131 1.091874 1.775640 1.756021 17 O 6.140573 4.994715 3.059059 4.066601 3.205991 18 C 7.643575 6.700583 4.474521 5.526039 4.015331 19 H 8.194470 7.372485 5.262751 6.322493 4.941074 20 H 8.207111 6.967098 4.488659 5.452642 3.896744 21 H 7.828381 7.080669 4.967401 6.006306 4.383679 22 H 5.779075 5.320518 3.769178 4.762976 3.375041 16 17 18 19 20 16 H 0.000000 17 O 2.420595 0.000000 18 C 4.199345 2.393243 0.000000 19 H 4.833260 2.657651 1.090082 0.000000 20 H 4.152088 2.745211 1.091709 1.759369 0.000000 21 H 4.904189 3.298310 1.091120 1.780387 1.773510 22 H 4.077944 3.140797 2.526519 3.320389 3.258851 21 22 21 H 0.000000 22 H 2.200239 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2790311 0.7545780 0.6222751 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0736281186 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.96D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.76D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.001957 -0.002630 0.003839 Rot= 0.999997 -0.001655 -0.000295 -0.001969 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726789874 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169166 -0.000114446 0.000125089 2 7 0.000361650 0.000013335 -0.000213404 3 6 -0.000337275 0.000269902 0.000155952 4 6 0.000131626 -0.000116267 -0.000047764 5 6 0.000007584 -0.000068216 0.000048017 6 6 0.000035967 0.000048915 -0.000042442 7 6 -0.000034561 0.000015051 -0.000031292 8 6 -0.000038058 -0.000070291 -0.000049044 9 1 0.000011958 0.000003798 0.000021164 10 1 0.000003587 0.000004387 0.000001320 11 1 -0.000010487 -0.000009738 0.000006920 12 1 -0.000002108 0.000028031 -0.000019434 13 6 -0.000162782 -0.000040106 -0.000054282 14 1 0.000071105 0.000011776 0.000015536 15 1 0.000056567 0.000043879 0.000031410 16 1 0.000069171 -0.000057895 -0.000036123 17 8 -0.000014956 0.000058776 0.000106793 18 6 0.000026202 0.000099011 -0.000082514 19 1 0.000003124 -0.000051074 0.000044422 20 1 0.000013000 -0.000043012 -0.000002043 21 1 0.000035451 -0.000035033 0.000054701 22 1 -0.000057601 0.000009216 -0.000032983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361650 RMS 0.000095718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299477 RMS 0.000063912 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 34 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.15D-05 DEPred=-2.68D-05 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 1.1923D+00 1.1377D+00 Trust test= 8.04D-01 RLast= 3.79D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00014 0.00158 0.00371 0.01655 0.01785 Eigenvalues --- 0.01924 0.02002 0.02099 0.02202 0.02278 Eigenvalues --- 0.02461 0.02471 0.02660 0.04406 0.05789 Eigenvalues --- 0.06097 0.06165 0.06801 0.11269 0.12257 Eigenvalues --- 0.13368 0.14321 0.14983 0.15058 0.15333 Eigenvalues --- 0.15617 0.15841 0.15916 0.16434 0.19280 Eigenvalues --- 0.20550 0.21287 0.22097 0.22612 0.23307 Eigenvalues --- 0.25103 0.25511 0.31023 0.32677 0.33110 Eigenvalues --- 0.34096 0.34172 0.34579 0.34705 0.35065 Eigenvalues --- 0.35347 0.35517 0.35614 0.35640 0.36309 Eigenvalues --- 0.38105 0.42681 0.43424 0.45977 0.46936 Eigenvalues --- 0.47501 0.47987 0.49067 0.883611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.66880481D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97432 0.14423 -0.11856 Iteration 1 RMS(Cart)= 0.00494798 RMS(Int)= 0.00002276 Iteration 2 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59907 -0.00006 0.00013 -0.00033 -0.00020 2.59887 R2 2.29814 0.00009 0.00003 0.00008 0.00012 2.29826 R3 2.86902 -0.00005 0.00001 -0.00008 -0.00007 2.86895 R4 2.69781 -0.00013 -0.00006 -0.00020 -0.00026 2.69755 R5 1.90532 0.00001 0.00002 -0.00005 -0.00003 1.90530 R6 2.65158 0.00002 0.00001 0.00000 0.00002 2.65160 R7 2.63604 -0.00001 -0.00008 0.00005 -0.00003 2.63600 R8 2.64042 -0.00001 -0.00009 0.00006 -0.00003 2.64040 R9 2.84148 0.00001 0.00001 0.00004 0.00005 2.84152 R10 2.62495 -0.00006 0.00005 -0.00014 -0.00009 2.62486 R11 2.04908 0.00002 0.00001 0.00003 0.00004 2.04912 R12 2.62633 0.00002 -0.00002 0.00002 0.00001 2.62633 R13 2.04736 -0.00000 -0.00001 -0.00000 -0.00001 2.04735 R14 2.62223 -0.00002 0.00005 -0.00003 0.00002 2.62226 R15 2.04690 -0.00000 0.00001 -0.00001 -0.00000 2.04689 R16 2.04931 -0.00001 0.00001 -0.00006 -0.00006 2.04926 R17 2.06075 0.00007 0.00005 0.00012 0.00017 2.06092 R18 2.06548 -0.00006 0.00006 -0.00008 -0.00003 2.06546 R19 2.06334 -0.00009 -0.00008 -0.00021 -0.00029 2.06305 R20 2.05996 -0.00000 0.00011 -0.00002 0.00008 2.06004 R21 2.06303 -0.00002 -0.00011 -0.00004 -0.00016 2.06287 R22 2.06192 0.00003 -0.00002 0.00009 0.00007 2.06199 A1 2.14935 0.00006 -0.00018 0.00032 0.00014 2.14949 A2 2.00857 -0.00020 0.00009 -0.00073 -0.00063 2.00793 A3 2.12510 0.00015 0.00009 0.00042 0.00051 2.12562 A4 2.18862 -0.00001 -0.00048 0.00065 0.00016 2.18877 A5 2.03579 -0.00010 -0.00017 -0.00014 -0.00032 2.03546 A6 2.02715 0.00008 0.00022 0.00044 0.00065 2.02780 A7 2.12013 0.00008 -0.00037 0.00054 0.00016 2.12029 A8 2.05708 -0.00009 0.00027 -0.00044 -0.00017 2.05691 A9 2.10520 0.00000 0.00009 -0.00006 0.00003 2.10523 A10 2.04950 0.00000 0.00004 0.00000 0.00004 2.04954 A11 2.13517 0.00005 -0.00033 0.00031 -0.00002 2.13515 A12 2.09835 -0.00005 0.00029 -0.00034 -0.00005 2.09830 A13 2.13103 0.00000 -0.00008 0.00006 -0.00002 2.13101 A14 2.06803 -0.00003 -0.00000 -0.00017 -0.00018 2.06785 A15 2.08399 0.00003 0.00009 0.00012 0.00020 2.08419 A16 2.08933 -0.00001 0.00001 -0.00005 -0.00004 2.08928 A17 2.09354 0.00002 0.00002 0.00012 0.00014 2.09367 A18 2.10029 -0.00001 -0.00003 -0.00007 -0.00009 2.10020 A19 2.08244 0.00003 0.00008 0.00005 0.00013 2.08256 A20 2.10589 -0.00002 -0.00001 -0.00010 -0.00011 2.10579 A21 2.09478 -0.00001 -0.00007 0.00005 -0.00002 2.09476 A22 2.10857 -0.00003 -0.00014 0.00000 -0.00014 2.10843 A23 2.07738 0.00004 0.00017 0.00003 0.00020 2.07757 A24 2.09714 -0.00001 -0.00003 -0.00003 -0.00006 2.09708 A25 1.93023 -0.00006 -0.00002 -0.00046 -0.00048 1.92975 A26 1.93987 0.00004 -0.00003 0.00010 0.00006 1.93994 A27 1.93448 0.00006 0.00001 0.00074 0.00076 1.93524 A28 1.88963 -0.00002 -0.00019 -0.00031 -0.00051 1.88912 A29 1.90073 -0.00000 0.00005 -0.00018 -0.00012 1.90061 A30 1.86703 -0.00002 0.00019 0.00010 0.00029 1.86731 A31 1.89444 -0.00001 -0.00005 0.00011 0.00006 1.89450 A32 1.89433 0.00006 0.00005 0.00051 0.00055 1.89488 A33 1.98927 -0.00012 -0.00013 -0.00075 -0.00087 1.98840 A34 1.87604 0.00004 -0.00004 0.00055 0.00051 1.87655 A35 1.90975 0.00001 -0.00017 -0.00026 -0.00042 1.90933 A36 1.89680 0.00002 0.00033 -0.00008 0.00025 1.89705 D1 0.09204 0.00002 0.00232 -0.00415 -0.00184 0.09020 D2 2.95465 -0.00012 0.00034 -0.00000 0.00033 2.95499 D3 -3.06875 0.00006 0.00258 -0.00314 -0.00056 -3.06930 D4 -0.20613 -0.00008 0.00061 0.00101 0.00162 -0.20452 D5 2.27290 -0.00007 -0.00971 0.00010 -0.00961 2.26329 D6 -1.97631 0.00001 -0.00975 0.00109 -0.00867 -1.98497 D7 0.13995 0.00000 -0.00938 0.00085 -0.00852 0.13142 D8 -0.88759 -0.00004 -0.00945 0.00110 -0.00835 -0.89595 D9 1.14639 0.00004 -0.00949 0.00208 -0.00741 1.13898 D10 -3.02055 0.00003 -0.00911 0.00185 -0.00726 -3.02781 D11 -1.09955 -0.00030 -0.00000 0.00000 -0.00000 -1.09956 D12 2.08420 -0.00022 0.00048 -0.00098 -0.00050 2.08371 D13 2.31979 -0.00013 0.00202 -0.00405 -0.00203 2.31776 D14 -0.77963 -0.00005 0.00250 -0.00503 -0.00253 -0.78216 D15 -3.12196 0.00002 0.00040 -0.00127 -0.00088 -3.12284 D16 0.00013 -0.00000 0.00075 -0.00329 -0.00254 -0.00241 D17 -0.02369 -0.00006 -0.00010 -0.00027 -0.00037 -0.02406 D18 3.09841 -0.00009 0.00025 -0.00229 -0.00204 3.09637 D19 3.10807 -0.00002 -0.00034 0.00121 0.00087 3.10894 D20 -0.04864 -0.00004 -0.00046 0.00092 0.00046 -0.04817 D21 0.00827 0.00006 0.00015 0.00022 0.00037 0.00864 D22 3.13475 0.00004 0.00003 -0.00007 -0.00003 3.13471 D23 0.01981 0.00002 0.00012 -0.00004 0.00008 0.01989 D24 -3.13949 0.00001 0.00031 -0.00006 0.00025 -3.13924 D25 -3.10272 0.00005 -0.00021 0.00193 0.00172 -3.10100 D26 0.02116 0.00004 -0.00002 0.00191 0.00189 0.02305 D27 -2.85791 0.00001 -0.00813 -0.00105 -0.00918 -2.86709 D28 -0.75846 -0.00003 -0.00842 -0.00168 -0.01010 -0.76856 D29 1.31541 0.00001 -0.00820 -0.00101 -0.00920 1.30621 D30 0.26365 -0.00002 -0.00778 -0.00312 -0.01089 0.25276 D31 2.36311 -0.00006 -0.00806 -0.00375 -0.01181 2.35129 D32 -1.84621 -0.00001 -0.00784 -0.00308 -0.01092 -1.85713 D33 -0.00011 0.00001 -0.00019 0.00040 0.00020 0.00010 D34 3.13360 -0.00000 0.00004 0.00018 0.00022 3.13382 D35 -3.12383 0.00002 -0.00038 0.00042 0.00004 -3.12380 D36 0.00987 0.00001 -0.00015 0.00020 0.00005 0.00993 D37 -0.01605 -0.00001 0.00024 -0.00045 -0.00021 -0.01626 D38 3.13881 -0.00002 0.00014 -0.00018 -0.00004 3.13877 D39 3.13345 0.00000 0.00000 -0.00023 -0.00023 3.13323 D40 0.00513 -0.00000 -0.00009 0.00003 -0.00006 0.00508 D41 0.01205 -0.00002 -0.00022 0.00015 -0.00007 0.01197 D42 -3.11426 0.00000 -0.00010 0.00043 0.00033 -3.11392 D43 3.14045 -0.00002 -0.00013 -0.00012 -0.00024 3.14021 D44 0.01415 0.00000 -0.00001 0.00017 0.00016 0.01431 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.024547 0.001800 NO RMS Displacement 0.004948 0.001200 NO Predicted change in Energy=-1.332980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500857 0.333721 0.479621 2 7 0 0.401805 -0.623246 0.880566 3 6 0 1.373492 -0.462364 1.913832 4 6 0 2.399562 0.489426 1.813109 5 6 0 3.318302 0.559054 2.863509 6 6 0 3.249395 -0.288575 3.961756 7 6 0 2.240770 -1.242007 4.033693 8 6 0 1.304216 -1.318842 3.012663 9 1 0 0.496588 -2.040438 3.067461 10 1 0 2.174158 -1.912530 4.881760 11 1 0 3.984599 -0.209037 4.753544 12 1 0 4.116976 1.290094 2.804273 13 6 0 2.544319 1.392764 0.619774 14 1 0 3.534140 1.850345 0.603479 15 1 0 2.407978 0.839183 -0.312744 16 1 0 1.790168 2.181984 0.635410 17 8 0 -0.503319 1.469508 0.914468 18 6 0 -1.493744 -0.121034 -0.575015 19 1 0 -2.498001 0.141349 -0.241850 20 1 0 -1.298775 0.430373 -1.496744 21 1 0 -1.451319 -1.189719 -0.791195 22 1 0 0.216636 -1.570010 0.587483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375260 0.000000 3 C 2.490762 1.427480 0.000000 4 C 3.196071 2.469557 1.403164 0.000000 5 C 4.507735 3.719658 2.393213 1.397237 0.000000 6 C 5.155280 4.208860 2.782662 2.438070 1.389017 7 C 4.757191 3.702279 2.419468 2.820295 2.402962 8 C 3.522152 2.417444 1.394913 2.430750 2.757768 9 H 3.650814 2.607667 2.142460 3.405132 3.842008 10 H 5.619624 4.562131 3.398918 3.903437 3.389857 11 H 6.219350 5.292253 3.866008 3.412674 2.146193 12 H 5.257665 4.600436 3.375010 2.138453 1.084347 13 C 3.227122 2.953418 2.546944 1.503670 2.515645 14 H 4.312389 4.000869 3.425500 2.145361 2.611849 15 H 3.056904 2.754527 2.778818 2.154450 3.315984 16 H 2.947736 3.139581 2.966573 2.150137 3.151749 17 O 1.216187 2.280355 2.872852 3.192935 4.385484 18 C 1.518184 2.442138 3.812074 4.607996 5.953298 19 H 2.132161 3.202077 4.472124 5.322607 6.606596 20 H 2.133549 3.107038 4.423801 4.963498 6.351832 21 H 2.199822 2.559246 3.978162 4.942794 6.258143 22 H 2.037307 1.008239 2.079518 3.241697 4.396992 6 7 8 9 10 6 C 0.000000 7 C 1.389795 0.000000 8 C 2.397071 1.387639 0.000000 9 H 3.383302 2.147852 1.084419 0.000000 10 H 2.154013 1.083170 2.145411 2.474325 0.000000 11 H 1.083411 2.150849 3.383310 4.285222 2.489181 12 H 2.141182 3.382773 3.842082 4.926349 4.283374 13 C 3.806951 4.323078 3.823164 4.687350 5.406155 14 H 3.991752 4.796020 4.562946 5.516894 5.857684 15 H 4.500130 4.821911 4.115057 4.834399 5.882982 16 H 4.392901 4.845108 4.259491 5.041534 5.911343 17 O 5.143897 4.961038 3.929949 4.237324 5.860586 18 C 6.565647 6.036834 4.704758 4.573091 6.814642 19 H 7.133561 6.530688 5.213527 4.967826 7.231795 20 H 7.141285 6.775763 5.492728 5.491830 7.631236 21 H 6.745318 6.075672 4.698827 4.405370 6.771185 22 H 4.714384 4.010120 2.669721 2.539678 4.731810 11 12 13 14 15 11 H 0.000000 12 H 2.462636 0.000000 13 C 4.661354 2.693664 0.000000 14 H 4.654783 2.344583 1.090592 0.000000 15 H 5.408491 3.583265 1.092992 1.769224 0.000000 16 H 5.243236 3.303553 1.091721 1.775512 1.756075 17 O 6.139822 4.995065 3.062814 4.067287 3.221648 18 C 7.642874 6.700077 4.474936 5.527640 4.026691 19 H 8.191510 7.372679 5.266254 6.326292 4.955868 20 H 8.209079 6.969090 4.491683 5.457502 3.912671 21 H 7.826561 7.076917 4.962376 6.003491 4.386289 22 H 5.779779 5.320432 3.767914 4.764967 3.378846 16 17 18 19 20 16 H 0.000000 17 O 2.417763 0.000000 18 C 4.189642 2.393601 0.000000 19 H 4.829303 2.660796 1.090127 0.000000 20 H 4.141955 2.743446 1.091626 1.759670 0.000000 21 H 4.889869 3.298405 1.091156 1.780186 1.773631 22 H 4.068876 3.140688 2.525140 3.314483 3.262208 21 22 21 H 0.000000 22 H 2.197145 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2780244 0.7545942 0.6224062 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0663823479 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.96D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.77D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.001130 0.000871 0.000873 Rot= 1.000000 0.000015 -0.000088 0.000117 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726791202 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203297 -0.000070530 0.000183616 2 7 0.000415488 0.000045691 -0.000335866 3 6 -0.000354141 0.000238669 0.000273438 4 6 0.000154626 -0.000184234 -0.000113533 5 6 -0.000000698 -0.000008282 0.000012155 6 6 0.000009640 0.000008998 -0.000008826 7 6 -0.000018239 0.000000089 -0.000006748 8 6 0.000005647 -0.000010450 -0.000004262 9 1 -0.000003258 -0.000001579 0.000004767 10 1 0.000003532 -0.000000954 0.000001603 11 1 -0.000002873 -0.000003796 0.000002382 12 1 -0.000003026 0.000003527 -0.000003837 13 6 -0.000024740 -0.000000858 -0.000018688 14 1 0.000007644 0.000000382 -0.000003094 15 1 0.000006168 -0.000006637 0.000002985 16 1 0.000002117 0.000000449 0.000009575 17 8 0.000005101 0.000005247 0.000010575 18 6 0.000001410 0.000020809 -0.000027381 19 1 -0.000001033 -0.000011125 0.000009200 20 1 0.000005306 -0.000008934 0.000004293 21 1 0.000001165 -0.000005480 0.000011154 22 1 -0.000006542 -0.000011004 -0.000003508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415488 RMS 0.000102970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270516 RMS 0.000040741 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 34 out of 41 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= -1.33D-06 DEPred=-1.33D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 1.9134D+00 9.9817D-02 Trust test= 9.97D-01 RLast= 3.33D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00014 0.00162 0.00366 0.01656 0.01791 Eigenvalues --- 0.01925 0.02009 0.02092 0.02203 0.02279 Eigenvalues --- 0.02461 0.02470 0.02650 0.04389 0.05785 Eigenvalues --- 0.06008 0.06133 0.06737 0.11279 0.12256 Eigenvalues --- 0.13338 0.14225 0.14969 0.15054 0.15299 Eigenvalues --- 0.15643 0.15877 0.15923 0.16441 0.19463 Eigenvalues --- 0.20548 0.21309 0.22164 0.22612 0.23110 Eigenvalues --- 0.25133 0.25679 0.31074 0.32665 0.33137 Eigenvalues --- 0.34108 0.34213 0.34576 0.34706 0.35000 Eigenvalues --- 0.35428 0.35492 0.35625 0.35649 0.36313 Eigenvalues --- 0.38003 0.42754 0.43600 0.46025 0.46962 Eigenvalues --- 0.47536 0.48067 0.49389 0.883001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.31152931D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07514 -0.04317 -0.02272 -0.00925 Iteration 1 RMS(Cart)= 0.00116725 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59887 0.00002 0.00002 0.00008 0.00010 2.59897 R2 2.29826 0.00001 0.00000 -0.00001 -0.00001 2.29825 R3 2.86895 -0.00000 -0.00001 0.00001 0.00000 2.86895 R4 2.69755 -0.00004 -0.00003 -0.00008 -0.00011 2.69743 R5 1.90530 0.00001 -0.00000 0.00002 0.00002 1.90532 R6 2.65160 -0.00002 -0.00001 -0.00002 -0.00003 2.65156 R7 2.63600 0.00000 -0.00000 0.00002 0.00002 2.63602 R8 2.64040 -0.00000 -0.00001 0.00001 0.00000 2.64040 R9 2.84152 0.00000 -0.00000 0.00001 0.00000 2.84153 R10 2.62486 -0.00000 -0.00000 -0.00002 -0.00002 2.62484 R11 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R12 2.62633 0.00001 0.00001 0.00002 0.00003 2.62636 R13 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R14 2.62226 -0.00001 0.00000 -0.00002 -0.00002 2.62224 R15 2.04689 0.00000 0.00000 0.00001 0.00001 2.04690 R16 2.04926 0.00000 0.00000 0.00001 0.00001 2.04926 R17 2.06092 0.00001 0.00001 0.00002 0.00003 2.06095 R18 2.06546 -0.00000 -0.00001 0.00001 -0.00001 2.06545 R19 2.06305 -0.00000 0.00000 -0.00001 -0.00000 2.06305 R20 2.06004 0.00000 -0.00004 0.00000 -0.00004 2.06001 R21 2.06287 -0.00001 0.00003 -0.00003 0.00001 2.06288 R22 2.06199 0.00000 0.00000 0.00001 0.00001 2.06200 A1 2.14949 0.00000 -0.00004 0.00003 -0.00002 2.14947 A2 2.00793 -0.00002 -0.00002 -0.00010 -0.00012 2.00781 A3 2.12562 0.00002 0.00006 0.00007 0.00014 2.12575 A4 2.18877 -0.00002 -0.00013 0.00005 -0.00008 2.18869 A5 2.03546 -0.00003 0.00002 -0.00008 -0.00006 2.03540 A6 2.02780 0.00002 0.00002 0.00002 0.00004 2.02784 A7 2.12029 -0.00002 -0.00006 0.00000 -0.00006 2.12023 A8 2.05691 0.00001 0.00006 -0.00002 0.00003 2.05694 A9 2.10523 0.00001 0.00000 0.00001 0.00002 2.10524 A10 2.04954 0.00000 0.00002 0.00000 0.00002 2.04956 A11 2.13515 -0.00002 -0.00004 -0.00005 -0.00009 2.13506 A12 2.09830 0.00002 0.00002 0.00005 0.00007 2.09837 A13 2.13101 -0.00001 -0.00001 -0.00001 -0.00002 2.13099 A14 2.06785 -0.00000 0.00000 -0.00004 -0.00004 2.06781 A15 2.08419 0.00001 0.00001 0.00005 0.00006 2.08425 A16 2.08928 -0.00000 -0.00000 0.00000 -0.00000 2.08928 A17 2.09367 0.00001 0.00000 0.00004 0.00005 2.09372 A18 2.10020 -0.00001 -0.00000 -0.00004 -0.00005 2.10016 A19 2.08256 0.00000 0.00001 0.00001 0.00002 2.08259 A20 2.10579 -0.00000 -0.00000 -0.00004 -0.00004 2.10575 A21 2.09476 0.00000 -0.00001 0.00002 0.00002 2.09477 A22 2.10843 -0.00001 -0.00002 -0.00002 -0.00004 2.10839 A23 2.07757 0.00001 0.00002 0.00004 0.00006 2.07763 A24 2.09708 0.00000 0.00000 -0.00002 -0.00002 2.09705 A25 1.92975 0.00000 -0.00000 0.00001 0.00001 1.92975 A26 1.93994 -0.00001 0.00002 -0.00006 -0.00004 1.93990 A27 1.93524 -0.00001 -0.00001 -0.00003 -0.00003 1.93520 A28 1.88912 -0.00000 -0.00000 -0.00004 -0.00005 1.88907 A29 1.90061 0.00000 0.00001 0.00001 0.00002 1.90063 A30 1.86731 0.00001 -0.00002 0.00011 0.00009 1.86741 A31 1.89450 -0.00000 0.00001 -0.00001 0.00000 1.89450 A32 1.89488 0.00000 0.00003 0.00007 0.00010 1.89498 A33 1.98840 -0.00002 -0.00007 -0.00012 -0.00019 1.98821 A34 1.87655 0.00001 0.00005 0.00014 0.00019 1.87673 A35 1.90933 -0.00000 0.00008 -0.00009 -0.00002 1.90931 A36 1.89705 0.00001 -0.00009 0.00003 -0.00006 1.89698 D1 0.09020 0.00007 0.00010 -0.00012 -0.00003 0.09017 D2 2.95499 -0.00007 -0.00028 -0.00020 -0.00048 2.95450 D3 -3.06930 0.00007 -0.00020 -0.00006 -0.00025 -3.06955 D4 -0.20452 -0.00007 -0.00058 -0.00013 -0.00071 -0.20522 D5 2.26329 -0.00001 0.00361 -0.00018 0.00343 2.26672 D6 -1.98497 0.00001 0.00369 0.00002 0.00371 -1.98127 D7 0.13142 0.00000 0.00355 0.00002 0.00358 0.13500 D8 -0.89595 -0.00001 0.00333 -0.00012 0.00321 -0.89274 D9 1.13898 0.00001 0.00340 0.00008 0.00348 1.14246 D10 -3.02781 0.00001 0.00327 0.00009 0.00335 -3.02445 D11 -1.09956 -0.00027 0.00000 0.00000 -0.00000 -1.09956 D12 2.08371 -0.00018 0.00001 0.00016 0.00016 2.08387 D13 2.31776 -0.00012 0.00038 0.00009 0.00047 2.31823 D14 -0.78216 -0.00003 0.00039 0.00025 0.00064 -0.78152 D15 -3.12284 0.00005 -0.00006 0.00007 0.00002 -3.12282 D16 -0.00241 0.00006 0.00002 -0.00002 -0.00000 -0.00241 D17 -0.02406 -0.00004 -0.00007 -0.00009 -0.00015 -0.02421 D18 3.09637 -0.00004 0.00001 -0.00018 -0.00017 3.09620 D19 3.10894 -0.00005 0.00004 -0.00006 -0.00002 3.10892 D20 -0.04817 -0.00006 0.00002 -0.00014 -0.00012 -0.04829 D21 0.00864 0.00005 0.00005 0.00009 0.00015 0.00879 D22 3.13471 0.00004 0.00003 0.00002 0.00005 3.13476 D23 0.01989 0.00002 0.00004 0.00005 0.00009 0.01998 D24 -3.13924 0.00001 0.00004 0.00004 0.00008 -3.13916 D25 -3.10100 0.00001 -0.00003 0.00014 0.00011 -3.10089 D26 0.02305 0.00001 -0.00004 0.00013 0.00010 0.02315 D27 -2.86709 0.00000 0.00055 0.00011 0.00066 -2.86643 D28 -0.76856 -0.00000 0.00056 0.00002 0.00058 -0.76798 D29 1.30621 0.00000 0.00054 0.00010 0.00064 1.30685 D30 0.25276 0.00000 0.00063 0.00001 0.00064 0.25340 D31 2.35129 -0.00000 0.00063 -0.00007 0.00056 2.35185 D32 -1.85713 0.00000 0.00062 0.00001 0.00063 -1.85650 D33 0.00010 0.00001 -0.00000 -0.00002 -0.00002 0.00008 D34 3.13382 -0.00000 0.00000 -0.00001 -0.00001 3.13381 D35 -3.12380 0.00001 0.00000 -0.00001 -0.00000 -3.12380 D36 0.00993 0.00000 0.00001 -0.00000 0.00000 0.00993 D37 -0.01626 -0.00001 -0.00001 0.00002 0.00001 -0.01626 D38 3.13877 -0.00001 -0.00002 -0.00005 -0.00008 3.13870 D39 3.13323 0.00000 -0.00002 0.00002 -0.00000 3.13322 D40 0.00508 -0.00000 -0.00003 -0.00006 -0.00009 0.00499 D41 0.01197 -0.00002 -0.00001 -0.00006 -0.00007 0.01190 D42 -3.11392 -0.00001 0.00001 0.00002 0.00003 -3.11390 D43 3.14021 -0.00001 -0.00001 0.00002 0.00001 3.14022 D44 0.01431 -0.00000 0.00002 0.00009 0.00011 0.01442 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005515 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-2.667766D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500932 0.333762 0.479853 2 7 0 0.401836 -0.623255 0.880620 3 6 0 1.373459 -0.462391 1.913868 4 6 0 2.399374 0.489547 1.813196 5 6 0 3.318163 0.559219 2.863552 6 6 0 3.249486 -0.288599 3.961653 7 6 0 2.241042 -1.242250 4.033491 8 6 0 1.304440 -1.319129 3.012522 9 1 0 0.496957 -2.040894 3.067303 10 1 0 2.174685 -1.912956 4.881438 11 1 0 3.984692 -0.209080 4.753439 12 1 0 4.116666 1.290449 2.804336 13 6 0 2.543852 1.392957 0.619880 14 1 0 3.533830 1.850216 0.603140 15 1 0 2.406943 0.839463 -0.312604 16 1 0 1.789954 2.182405 0.635988 17 8 0 -0.503456 1.469455 0.914933 18 6 0 -1.493520 -0.120936 -0.575090 19 1 0 -2.497594 0.144267 -0.243673 20 1 0 -1.296145 0.427968 -1.497804 21 1 0 -1.453091 -1.190188 -0.788867 22 1 0 0.216446 -1.570031 0.587681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375313 0.000000 3 C 2.490703 1.427420 0.000000 4 C 3.195911 2.469450 1.403147 0.000000 5 C 4.507586 3.719573 2.393211 1.397238 0.000000 6 C 5.155182 4.208785 2.782644 2.438046 1.389006 7 C 4.757161 3.702219 2.419438 2.820265 2.402964 8 C 3.522192 2.417425 1.394921 2.430755 2.757800 9 H 3.650983 2.607745 2.142508 3.405158 3.842044 10 H 5.619664 4.562112 3.398908 3.903410 3.389845 11 H 6.219248 5.292176 3.865989 3.412674 2.146210 12 H 5.257440 4.600315 3.374991 2.138432 1.084348 13 C 3.226795 2.953189 2.546869 1.503671 2.515699 14 H 4.312092 4.000555 3.425400 2.145378 2.612020 15 H 3.056052 2.753866 2.778505 2.154420 3.316146 16 H 2.947884 3.139816 2.966714 2.150112 3.151539 17 O 1.216182 2.280388 2.872753 3.192730 4.385250 18 C 1.518185 2.442088 3.811964 4.607735 5.953080 19 H 2.132148 3.203096 4.473038 5.322615 6.606819 20 H 2.133627 3.105658 4.422559 4.962195 6.350629 21 H 2.199701 2.559171 3.977920 4.943049 6.258231 22 H 2.037323 1.008249 2.079498 3.241746 4.397037 6 7 8 9 10 6 C 0.000000 7 C 1.389810 0.000000 8 C 2.397091 1.387627 0.000000 9 H 3.383314 2.147832 1.084424 0.000000 10 H 2.154005 1.083173 2.145414 2.474312 0.000000 11 H 1.083409 2.150833 3.383305 4.285195 2.489117 12 H 2.141209 3.382802 3.842115 4.926386 4.283391 13 C 3.806967 4.323048 3.823125 4.687322 5.406128 14 H 3.991866 4.796036 4.562899 5.516832 5.857693 15 H 4.500187 4.821783 4.114789 4.834074 5.882841 16 H 4.392738 4.845077 4.259622 5.041765 5.911332 17 O 5.143719 4.960950 3.929959 4.237461 5.860573 18 C 6.565536 6.036830 4.704807 4.573322 6.814746 19 H 7.134499 6.532322 5.215343 4.970395 7.233887 20 H 7.140162 6.774699 5.491670 5.490966 7.630289 21 H 6.744964 6.074905 4.697996 4.404139 6.770193 22 H 4.714349 4.009991 2.669557 2.539473 4.731663 11 12 13 14 15 11 H 0.000000 12 H 2.462723 0.000000 13 C 4.661422 2.693715 0.000000 14 H 4.654993 2.344846 1.090607 0.000000 15 H 5.408653 3.583554 1.092989 1.769205 0.000000 16 H 5.243041 3.303166 1.091719 1.775537 1.756131 17 O 6.139633 4.994739 3.062515 4.067171 3.220894 18 C 7.642761 6.699754 4.474393 5.527016 4.025527 19 H 8.192437 7.372416 5.265085 6.324984 4.954041 20 H 8.207991 6.967840 4.490140 5.455769 3.909844 21 H 7.826188 7.077207 4.963140 6.004259 4.387046 22 H 5.779741 5.320490 3.767910 4.764804 3.378527 16 17 18 19 20 16 H 0.000000 17 O 2.417818 0.000000 18 C 4.189665 2.393687 0.000000 19 H 4.828134 2.659901 1.090108 0.000000 20 H 4.141875 2.744877 1.091629 1.759776 0.000000 21 H 4.891006 3.298248 1.091163 1.780167 1.773599 22 H 4.069279 3.140673 2.525054 3.316019 3.260243 21 22 21 H 0.000000 22 H 2.196935 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2781331 0.7546248 0.6224412 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0745363044 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.96D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.77D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000096 0.000122 0.000128 Rot= 1.000000 -0.000047 -0.000011 -0.000038 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726791234 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186871 -0.000091586 0.000187693 2 7 0.000369852 0.000059639 -0.000352143 3 6 -0.000337244 0.000214524 0.000280253 4 6 0.000154480 -0.000180890 -0.000113816 5 6 0.000000483 -0.000000725 0.000001521 6 6 0.000001313 0.000002383 -0.000001305 7 6 -0.000004067 -0.000001765 -0.000002070 8 6 0.000001948 0.000000352 0.000003274 9 1 -0.000001699 0.000000188 -0.000000483 10 1 0.000000634 0.000000659 0.000000391 11 1 -0.000000201 -0.000000824 0.000000503 12 1 -0.000000141 -0.000000030 0.000000043 13 6 -0.000002094 0.000001094 -0.000008941 14 1 -0.000000327 0.000000833 0.000000993 15 1 0.000000923 -0.000001548 0.000002592 16 1 0.000002303 0.000001110 0.000001308 17 8 -0.000000090 -0.000000023 0.000001148 18 6 -0.000001434 0.000006626 -0.000003661 19 1 -0.000000500 -0.000002423 0.000001344 20 1 0.000001767 -0.000002162 0.000000356 21 1 0.000000543 -0.000001919 0.000001461 22 1 0.000000420 -0.000003514 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369852 RMS 0.000099314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270025 RMS 0.000039797 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 34 out of 41 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= -3.19D-08 DEPred=-2.67D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.72D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00013 0.00160 0.00370 0.01661 0.01823 Eigenvalues --- 0.01923 0.02014 0.02094 0.02203 0.02279 Eigenvalues --- 0.02464 0.02470 0.02649 0.04381 0.05700 Eigenvalues --- 0.05860 0.06121 0.06589 0.11412 0.12256 Eigenvalues --- 0.13296 0.14215 0.14809 0.15051 0.15322 Eigenvalues --- 0.15670 0.15851 0.15912 0.16468 0.19522 Eigenvalues --- 0.20542 0.21261 0.22160 0.22433 0.23046 Eigenvalues --- 0.25115 0.25789 0.31197 0.32561 0.33089 Eigenvalues --- 0.34103 0.34177 0.34566 0.34703 0.34988 Eigenvalues --- 0.35350 0.35473 0.35610 0.35627 0.36315 Eigenvalues --- 0.37827 0.42821 0.43731 0.46037 0.46961 Eigenvalues --- 0.47557 0.48087 0.49225 0.882561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.02474746D-09. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.93375 0.11340 -0.03781 -0.00935 0.00000 Iteration 1 RMS(Cart)= 0.00022590 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59897 0.00000 -0.00001 0.00002 0.00001 2.59898 R2 2.29825 0.00000 0.00000 -0.00001 -0.00000 2.29825 R3 2.86895 0.00000 -0.00000 0.00001 0.00000 2.86896 R4 2.69743 -0.00000 -0.00001 -0.00000 -0.00001 2.69743 R5 1.90532 0.00000 -0.00000 0.00001 0.00001 1.90532 R6 2.65156 0.00000 -0.00000 -0.00000 -0.00000 2.65156 R7 2.63602 0.00000 -0.00000 0.00000 0.00000 2.63602 R8 2.64040 0.00000 -0.00000 0.00000 0.00000 2.64040 R9 2.84153 0.00000 0.00000 0.00001 0.00001 2.84154 R10 2.62484 -0.00000 -0.00000 -0.00000 -0.00000 2.62484 R11 2.04912 -0.00000 0.00000 -0.00000 0.00000 2.04912 R12 2.62636 0.00000 0.00000 0.00001 0.00001 2.62636 R13 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R14 2.62224 -0.00000 0.00000 -0.00001 -0.00001 2.62223 R15 2.04690 -0.00000 -0.00000 0.00000 -0.00000 2.04690 R16 2.04926 0.00000 -0.00000 0.00000 0.00000 2.04927 R17 2.06095 -0.00000 0.00000 -0.00000 0.00000 2.06095 R18 2.06545 -0.00000 -0.00001 -0.00000 -0.00001 2.06545 R19 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R20 2.06001 0.00000 -0.00001 0.00000 -0.00001 2.06000 R21 2.06288 -0.00000 0.00001 -0.00001 0.00000 2.06288 R22 2.06200 0.00000 0.00000 0.00000 0.00001 2.06200 A1 2.14947 0.00000 -0.00000 0.00000 -0.00000 2.14947 A2 2.00781 -0.00000 -0.00002 -0.00000 -0.00002 2.00779 A3 2.12575 0.00000 0.00002 0.00000 0.00002 2.12578 A4 2.18869 -0.00001 -0.00002 0.00002 0.00001 2.18870 A5 2.03540 -0.00003 0.00000 0.00001 0.00001 2.03541 A6 2.02784 0.00001 0.00002 -0.00002 -0.00000 2.02783 A7 2.12023 0.00000 -0.00000 -0.00000 -0.00000 2.12023 A8 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05695 A9 2.10524 -0.00000 -0.00000 0.00000 0.00000 2.10525 A10 2.04956 0.00000 0.00000 -0.00000 0.00000 2.04956 A11 2.13506 -0.00000 0.00000 -0.00001 -0.00001 2.13505 A12 2.09837 0.00000 -0.00001 0.00001 0.00001 2.09838 A13 2.13099 -0.00000 -0.00000 -0.00000 -0.00000 2.13099 A14 2.06781 0.00000 -0.00000 0.00000 0.00000 2.06781 A15 2.08425 0.00000 0.00000 0.00000 0.00000 2.08426 A16 2.08928 -0.00000 -0.00000 0.00000 0.00000 2.08928 A17 2.09372 0.00000 0.00000 0.00000 0.00001 2.09373 A18 2.10016 -0.00000 0.00000 -0.00001 -0.00001 2.10015 A19 2.08259 0.00000 0.00000 -0.00000 0.00000 2.08259 A20 2.10575 -0.00000 -0.00000 -0.00001 -0.00001 2.10574 A21 2.09477 0.00000 -0.00000 0.00001 0.00001 2.09478 A22 2.10839 0.00000 -0.00000 -0.00000 -0.00000 2.10839 A23 2.07763 -0.00000 0.00000 -0.00001 -0.00000 2.07763 A24 2.09705 0.00000 0.00000 0.00001 0.00001 2.09706 A25 1.92975 -0.00000 -0.00001 0.00001 -0.00000 1.92975 A26 1.93990 -0.00000 0.00001 -0.00002 -0.00001 1.93989 A27 1.93520 0.00000 0.00002 -0.00002 0.00000 1.93520 A28 1.88907 0.00000 -0.00001 0.00001 0.00001 1.88908 A29 1.90063 -0.00000 -0.00000 -0.00002 -0.00002 1.90061 A30 1.86741 0.00000 -0.00001 0.00004 0.00003 1.86744 A31 1.89450 0.00000 0.00000 0.00000 0.00001 1.89451 A32 1.89498 0.00000 0.00002 0.00000 0.00002 1.89500 A33 1.98821 -0.00000 -0.00003 -0.00001 -0.00004 1.98817 A34 1.87673 0.00000 0.00002 0.00003 0.00004 1.87678 A35 1.90931 -0.00000 0.00002 -0.00002 -0.00000 1.90931 A36 1.89698 0.00000 -0.00002 0.00000 -0.00002 1.89696 D1 0.09017 0.00007 -0.00007 0.00002 -0.00005 0.09012 D2 2.95450 -0.00007 -0.00004 0.00004 -0.00000 2.95450 D3 -3.06955 0.00007 -0.00011 0.00002 -0.00009 -3.06964 D4 -0.20522 -0.00007 -0.00008 0.00004 -0.00004 -0.20527 D5 2.26672 -0.00000 0.00072 -0.00001 0.00071 2.26743 D6 -1.98127 0.00000 0.00075 0.00002 0.00077 -1.98050 D7 0.13500 0.00000 0.00072 0.00001 0.00073 0.13573 D8 -0.89274 -0.00000 0.00068 -0.00002 0.00067 -0.89207 D9 1.14246 0.00000 0.00071 0.00002 0.00073 1.14319 D10 -3.02445 0.00000 0.00068 0.00001 0.00069 -3.02376 D11 -1.09956 -0.00027 0.00000 0.00000 -0.00000 -1.09956 D12 2.08387 -0.00018 -0.00003 0.00001 -0.00003 2.08385 D13 2.31823 -0.00012 -0.00002 -0.00003 -0.00005 2.31818 D14 -0.78152 -0.00003 -0.00006 -0.00002 -0.00008 -0.78160 D15 -3.12282 0.00005 -0.00005 0.00003 -0.00001 -3.12283 D16 -0.00241 0.00005 -0.00008 0.00006 -0.00002 -0.00243 D17 -0.02421 -0.00004 -0.00002 0.00003 0.00001 -0.02420 D18 3.09620 -0.00004 -0.00005 0.00005 0.00000 3.09620 D19 3.10892 -0.00005 0.00004 -0.00004 0.00001 3.10893 D20 -0.04829 -0.00005 0.00004 -0.00003 0.00000 -0.04829 D21 0.00879 0.00004 0.00001 -0.00003 -0.00002 0.00877 D22 3.13476 0.00004 0.00000 -0.00003 -0.00002 3.13474 D23 0.01998 0.00002 0.00000 -0.00000 0.00000 0.01999 D24 -3.13916 0.00001 0.00001 -0.00000 0.00000 -3.13916 D25 -3.10089 0.00001 0.00003 -0.00002 0.00001 -3.10088 D26 0.02315 0.00001 0.00003 -0.00002 0.00001 0.02316 D27 -2.86643 -0.00000 0.00004 -0.00003 0.00001 -2.86642 D28 -0.76798 -0.00000 0.00003 -0.00002 0.00000 -0.76798 D29 1.30685 -0.00000 0.00004 -0.00000 0.00003 1.30689 D30 0.25340 0.00000 0.00001 -0.00001 -0.00000 0.25340 D31 2.35185 0.00000 -0.00000 -0.00000 -0.00000 2.35185 D32 -1.85650 0.00000 0.00001 0.00002 0.00002 -1.85648 D33 0.00008 0.00001 0.00001 -0.00002 -0.00001 0.00007 D34 3.13381 -0.00000 0.00001 -0.00001 -0.00001 3.13380 D35 -3.12380 0.00001 0.00001 -0.00002 -0.00001 -3.12381 D36 0.00993 0.00000 0.00001 -0.00001 -0.00001 0.00993 D37 -0.01626 -0.00001 -0.00002 0.00002 0.00000 -0.01625 D38 3.13870 -0.00001 -0.00001 0.00001 0.00000 3.13870 D39 3.13322 0.00000 -0.00001 0.00001 0.00000 3.13322 D40 0.00499 -0.00000 -0.00000 0.00000 -0.00000 0.00499 D41 0.01190 -0.00002 0.00000 0.00001 0.00001 0.01191 D42 -3.11390 -0.00001 0.00001 0.00000 0.00001 -3.11388 D43 3.14022 -0.00001 -0.00001 0.00002 0.00001 3.14023 D44 0.01442 -0.00001 0.00000 0.00001 0.00002 0.01444 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-1.121956D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3753 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2162 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5182 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4274 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0082 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4031 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3949 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5037 -DE/DX = 0.0 ! ! R10 R(5,6) 1.389 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3898 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3876 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0844 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0906 -DE/DX = 0.0 ! ! R18 R(13,15) 1.093 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0917 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0901 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0916 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.1558 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.0391 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.7967 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.4027 -DE/DX = 0.0 ! ! A5 A(1,2,22) 116.6197 -DE/DX = 0.0 ! ! A6 A(3,2,22) 116.1865 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4803 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.8541 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.6216 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.4311 -DE/DX = 0.0 ! ! A11 A(3,4,13) 122.3299 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.2278 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.0967 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.477 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.4188 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.7069 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.9613 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.3302 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.3235 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.6503 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0218 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.802 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.0397 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.1523 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.5667 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.1479 -DE/DX = 0.0 ! ! A27 A(4,13,16) 110.879 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2358 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.898 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.9945 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5469 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5746 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.9162 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.529 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.3954 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.6891 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 5.1666 -DE/DX = 0.0001 ! ! D2 D(17,1,2,22) 169.2806 -DE/DX = -0.0001 ! ! D3 D(18,1,2,3) -175.8724 -DE/DX = 0.0001 ! ! D4 D(18,1,2,22) -11.7585 -DE/DX = -0.0001 ! ! D5 D(2,1,18,19) 129.8734 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -113.5182 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 7.735 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -51.15 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 65.4583 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -173.2885 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -63.0 -DE/DX = -0.0003 ! ! D12 D(1,2,3,8) 119.397 -DE/DX = -0.0002 ! ! D13 D(22,2,3,4) 132.825 -DE/DX = -0.0001 ! ! D14 D(22,2,3,8) -44.778 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -178.9244 -DE/DX = 0.0001 ! ! D16 D(2,3,4,13) -0.1381 -DE/DX = 0.0001 ! ! D17 D(8,3,4,5) -1.3871 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) 177.3991 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 178.1282 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) -2.7667 -DE/DX = -0.0001 ! ! D21 D(4,3,8,7) 0.5037 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 179.6087 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.145 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8608 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -177.668 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) 1.3262 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) -164.2345 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -44.002 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 74.8772 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 14.5187 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 134.7512 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -106.3696 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.0044 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) 179.5542 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -178.9806 -DE/DX = 0.0 ! ! D36 D(12,5,6,11) 0.5692 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.9314 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) 179.834 -DE/DX = 0.0 ! ! D39 D(11,6,7,8) 179.5204 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.2859 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.6819 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) -178.4132 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 179.9214 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.8263 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02798554 RMS(Int)= 0.01152733 Iteration 2 RMS(Cart)= 0.00062911 RMS(Int)= 0.01152037 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.01152036 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01152036 Iteration 1 RMS(Cart)= 0.01521291 RMS(Int)= 0.00632855 Iteration 2 RMS(Cart)= 0.00831480 RMS(Int)= 0.00706934 Iteration 3 RMS(Cart)= 0.00455738 RMS(Int)= 0.00799183 Iteration 4 RMS(Cart)= 0.00250206 RMS(Int)= 0.00860578 Iteration 5 RMS(Cart)= 0.00137495 RMS(Int)= 0.00896858 Iteration 6 RMS(Cart)= 0.00075596 RMS(Int)= 0.00917475 Iteration 7 RMS(Cart)= 0.00041576 RMS(Int)= 0.00929001 Iteration 8 RMS(Cart)= 0.00022869 RMS(Int)= 0.00935396 Iteration 9 RMS(Cart)= 0.00012581 RMS(Int)= 0.00938931 Iteration 10 RMS(Cart)= 0.00006921 RMS(Int)= 0.00940880 Iteration 11 RMS(Cart)= 0.00003808 RMS(Int)= 0.00941953 Iteration 12 RMS(Cart)= 0.00002095 RMS(Int)= 0.00942545 Iteration 13 RMS(Cart)= 0.00001153 RMS(Int)= 0.00942870 Iteration 14 RMS(Cart)= 0.00000634 RMS(Int)= 0.00943049 Iteration 15 RMS(Cart)= 0.00000349 RMS(Int)= 0.00943147 Iteration 16 RMS(Cart)= 0.00000192 RMS(Int)= 0.00943202 Iteration 17 RMS(Cart)= 0.00000106 RMS(Int)= 0.00943232 Iteration 18 RMS(Cart)= 0.00000058 RMS(Int)= 0.00943248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454691 0.344559 0.452283 2 7 0 0.371309 -0.651684 0.918928 3 6 0 1.373593 -0.499797 1.923932 4 6 0 2.373489 0.478982 1.819498 5 6 0 3.303704 0.561836 2.858767 6 6 0 3.264056 -0.290929 3.954569 7 6 0 2.270536 -1.259297 4.038446 8 6 0 1.322996 -1.349864 3.028702 9 1 0 0.523422 -2.079380 3.095704 10 1 0 2.222506 -1.928892 4.888522 11 1 0 4.006525 -0.199638 4.738281 12 1 0 4.085989 1.309959 2.793934 13 6 0 2.480579 1.395698 0.632336 14 1 0 3.458605 1.877716 0.607448 15 1 0 2.345931 0.846739 -0.303151 16 1 0 1.707491 2.165917 0.664493 17 8 0 -0.381257 1.499832 0.826339 18 6 0 -1.463093 -0.094781 -0.594161 19 1 0 -2.450025 0.259658 -0.295046 20 1 0 -1.213456 0.387433 -1.541515 21 1 0 -1.497409 -1.174643 -0.749572 22 1 0 0.156287 -1.599423 0.650117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375694 0.000000 3 C 2.494256 1.427472 0.000000 4 C 3.144192 2.469445 1.403106 0.000000 5 C 4.468099 3.719482 2.392971 1.397228 0.000000 6 C 5.147711 4.208711 2.782258 2.438114 1.389086 7 C 4.781191 3.702385 2.419197 2.820628 2.403249 8 C 3.559379 2.417501 1.394880 2.431129 2.758021 9 H 3.717508 2.607644 2.142644 3.405388 3.842152 10 H 5.658284 4.562441 3.398787 3.903788 3.390077 11 H 6.210344 5.292126 3.865615 3.412715 2.146246 12 H 5.199337 4.600276 3.374790 2.138389 1.084371 13 C 3.122998 2.953460 2.546868 1.503725 2.515920 14 H 4.205773 4.003284 3.425343 2.145460 2.612274 15 H 2.943866 2.763672 2.778219 2.154447 3.316055 16 H 2.835032 3.128737 2.967104 2.150195 3.152112 17 O 1.216538 2.281217 2.877972 3.101148 4.311558 18 C 1.518203 2.442255 3.814659 4.568842 5.922517 19 H 2.132385 3.203779 4.485609 5.271213 6.568352 20 H 2.133727 3.105644 4.414672 4.916397 6.308537 21 H 2.199930 2.559196 3.980666 4.931374 6.251892 22 H 2.047315 1.008316 2.076925 3.256256 4.410829 6 7 8 9 10 6 C 0.000000 7 C 1.389912 0.000000 8 C 2.397142 1.387667 0.000000 9 H 3.383383 2.147954 1.084436 0.000000 10 H 2.154070 1.083186 2.145535 2.474617 0.000000 11 H 1.083420 2.150884 3.383343 4.285265 2.489099 12 H 2.141375 3.383157 3.842383 4.926517 4.283692 13 C 3.807332 4.323737 3.823700 4.687730 5.406904 14 H 3.993005 4.798344 4.565148 5.519540 5.860529 15 H 4.501713 4.826027 4.119795 4.841067 5.888364 16 H 4.391307 4.840730 4.254179 5.033423 5.905516 17 O 5.126495 4.996242 3.984426 4.333500 5.919211 18 C 6.563182 6.062766 4.739479 4.636807 6.856196 19 H 7.142345 6.585596 5.279541 5.080322 7.313800 20 H 7.121462 6.781290 5.508056 5.532243 7.649613 21 H 6.751403 6.093414 4.718129 4.437168 6.796673 22 H 4.721206 4.008306 2.661045 2.519136 4.726721 11 12 13 14 15 11 H 0.000000 12 H 2.462860 0.000000 13 C 4.661801 2.693919 0.000000 14 H 4.656114 2.344500 1.090640 0.000000 15 H 5.410038 3.582501 1.092988 1.769222 0.000000 16 H 5.241865 3.305213 1.091758 1.775588 1.756181 17 O 6.119159 4.885055 2.870293 3.864615 3.023216 18 C 7.639545 6.651676 4.390714 5.436701 3.934439 19 H 8.199535 7.305095 5.144072 6.192295 4.831762 20 H 8.187105 6.908784 4.403194 5.354170 3.796544 21 H 7.833291 7.064278 4.933631 5.976661 4.365380 22 H 5.787644 5.338821 3.791226 4.795583 3.418621 16 17 18 19 20 16 H 0.000000 17 O 2.198347 0.000000 18 C 4.092379 2.393947 0.000000 19 H 4.673273 2.659951 1.090473 0.000000 20 H 4.069571 2.745309 1.091938 1.760430 0.000000 21 H 4.840486 3.298804 1.091527 1.780811 1.774228 22 H 4.072373 3.150458 2.536644 3.338019 3.259914 21 22 21 H 0.000000 22 H 2.207776 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3205074 0.7608175 0.6224862 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 588.5969896385 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.07D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.80D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.030598 -0.005441 -0.017794 Rot= 0.999992 0.002175 0.001695 0.003051 Ang= 0.47 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725775656 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554752 -0.001947342 -0.000290101 2 7 0.003223269 0.000412310 0.000181154 3 6 -0.004200488 0.004145031 0.001266075 4 6 0.001132967 -0.000162123 -0.001463978 5 6 0.000053639 -0.000404253 0.000404951 6 6 0.000103352 0.000442012 0.000053153 7 6 -0.000216359 -0.000200266 -0.000433755 8 6 0.000904201 -0.001476043 -0.000347368 9 1 -0.000002401 -0.000089339 0.000055782 10 1 -0.000057082 0.000015806 -0.000018509 11 1 0.000018597 -0.000042016 -0.000021027 12 1 -0.000064174 -0.000023817 -0.000043383 13 6 0.002650671 0.001014491 0.000357586 14 1 0.000651486 -0.000611971 -0.000041188 15 1 0.000005242 0.000128298 -0.000171974 16 1 0.001438520 -0.000812427 -0.000134623 17 8 -0.003860584 -0.001052466 0.000851209 18 6 -0.000136702 -0.000082205 0.000056456 19 1 0.000199386 -0.000114210 -0.000105001 20 1 -0.000046466 -0.000075622 0.000126587 21 1 -0.000016445 0.000253972 0.000081007 22 1 -0.001225876 0.000682180 -0.000363053 ------------------------------------------------------------------- Cartesian Forces: Max 0.004200488 RMS 0.001163943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009598519 RMS 0.002240001 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 35 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00013 0.00160 0.00370 0.01662 0.01822 Eigenvalues --- 0.01922 0.02012 0.02093 0.02203 0.02279 Eigenvalues --- 0.02464 0.02470 0.02650 0.04381 0.05699 Eigenvalues --- 0.05860 0.06121 0.06589 0.11444 0.12257 Eigenvalues --- 0.13303 0.14213 0.14811 0.15051 0.15325 Eigenvalues --- 0.15671 0.15852 0.15913 0.16469 0.19519 Eigenvalues --- 0.20556 0.21262 0.22161 0.22432 0.23047 Eigenvalues --- 0.25118 0.25793 0.31198 0.32563 0.33092 Eigenvalues --- 0.34103 0.34177 0.34566 0.34703 0.34983 Eigenvalues --- 0.35343 0.35472 0.35608 0.35627 0.36314 Eigenvalues --- 0.37829 0.42824 0.43735 0.46040 0.46960 Eigenvalues --- 0.47557 0.48087 0.49250 0.882561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.79249054D-03 EMin= 1.27988522D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04872977 RMS(Int)= 0.00104328 Iteration 2 RMS(Cart)= 0.00142336 RMS(Int)= 0.00010113 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00010113 Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000590 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000635 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59969 0.00022 0.00000 -0.00355 -0.00355 2.59614 R2 2.29892 -0.00097 0.00000 -0.00085 -0.00085 2.29808 R3 2.86899 -0.00010 0.00000 0.00099 0.00099 2.86998 R4 2.69753 0.00152 0.00000 -0.00348 -0.00348 2.69406 R5 1.90544 -0.00028 0.00000 -0.00075 -0.00075 1.90469 R6 2.65149 0.00487 0.00000 0.00218 0.00221 2.65369 R7 2.63594 0.00101 0.00000 0.00399 0.00399 2.63993 R8 2.64038 0.00064 0.00000 0.00234 0.00236 2.64274 R9 2.84163 0.00016 0.00000 -0.00000 -0.00000 2.84163 R10 2.62499 -0.00077 0.00000 -0.00206 -0.00207 2.62293 R11 2.04916 -0.00006 0.00000 0.00001 0.00001 2.04918 R12 2.62655 -0.00085 0.00000 0.00018 0.00015 2.62671 R13 2.04737 -0.00001 0.00000 -0.00013 -0.00013 2.04723 R14 2.62231 -0.00082 0.00000 -0.00240 -0.00242 2.61989 R15 2.04693 -0.00002 0.00000 -0.00002 -0.00002 2.04690 R16 2.04929 0.00007 0.00000 -0.00002 -0.00002 2.04927 R17 2.06101 0.00031 0.00000 0.00033 0.00033 2.06134 R18 2.06545 0.00008 0.00000 0.00006 0.00006 2.06551 R19 2.06312 -0.00160 0.00000 -0.00172 -0.00172 2.06141 R20 2.06070 -0.00025 0.00000 -0.00104 -0.00104 2.05965 R21 2.06346 -0.00015 0.00000 -0.00030 -0.00030 2.06316 R22 2.06269 -0.00026 0.00000 -0.00068 -0.00068 2.06201 A1 2.14977 0.00334 0.00000 0.00712 0.00705 2.15682 A2 2.00760 -0.00176 0.00000 -0.00297 -0.00304 2.00456 A3 2.12567 -0.00155 0.00000 -0.00380 -0.00387 2.12180 A4 2.19364 0.00836 0.00000 0.02869 0.02840 2.22203 A5 2.05127 -0.00609 0.00000 -0.01958 -0.01989 2.03138 A6 2.02354 -0.00253 0.00000 -0.00217 -0.00244 2.02110 A7 2.12021 0.00960 0.00000 0.02167 0.02150 2.14171 A8 2.05703 -0.00760 0.00000 -0.01729 -0.01745 2.03959 A9 2.10589 -0.00197 0.00000 -0.00408 -0.00419 2.10170 A10 2.04929 -0.00119 0.00000 -0.00244 -0.00254 2.04675 A11 2.13504 0.00654 0.00000 0.01407 0.01389 2.14893 A12 2.09862 -0.00537 0.00000 -0.01226 -0.01243 2.08620 A13 2.13100 0.00154 0.00000 0.00512 0.00513 2.13612 A14 2.06773 -0.00082 0.00000 -0.00373 -0.00374 2.06398 A15 2.08437 -0.00073 0.00000 -0.00149 -0.00150 2.08287 A16 2.08946 -0.00015 0.00000 -0.00234 -0.00239 2.08708 A17 2.09365 0.00009 0.00000 0.00068 0.00068 2.09432 A18 2.10008 0.00006 0.00000 0.00165 0.00165 2.10172 A19 2.08249 0.00015 0.00000 -0.00109 -0.00114 2.08135 A20 2.10568 -0.00002 0.00000 0.00110 0.00112 2.10680 A21 2.09490 -0.00013 0.00000 -0.00001 0.00001 2.09491 A22 2.10804 0.00163 0.00000 0.00493 0.00491 2.11296 A23 2.07790 -0.00074 0.00000 -0.00309 -0.00309 2.07481 A24 2.09718 -0.00090 0.00000 -0.00191 -0.00191 2.09527 A25 1.92977 -0.00086 0.00000 -0.00485 -0.00485 1.92492 A26 1.93987 0.00027 0.00000 0.00002 0.00001 1.93988 A27 1.93521 0.00066 0.00000 0.00798 0.00798 1.94319 A28 1.88906 -0.00013 0.00000 -0.00189 -0.00190 1.88716 A29 1.90062 0.00020 0.00000 0.00137 0.00138 1.90200 A30 1.86744 -0.00013 0.00000 -0.00272 -0.00273 1.86471 A31 1.89443 0.00007 0.00000 0.00029 0.00029 1.89472 A32 1.89479 0.00003 0.00000 -0.00120 -0.00120 1.89359 A33 1.98811 -0.00004 0.00000 0.00295 0.00294 1.99106 A34 1.87690 -0.00003 0.00000 -0.00095 -0.00095 1.87596 A35 1.90939 -0.00004 0.00000 0.00028 0.00027 1.90966 A36 1.89711 0.00001 0.00000 -0.00158 -0.00158 1.89553 D1 0.04742 -0.00115 0.00000 -0.06624 -0.06617 -0.01874 D2 2.99722 -0.00324 0.00000 -0.02228 -0.02245 2.97477 D3 -3.11235 0.00019 0.00000 -0.04500 -0.04484 3.12600 D4 -0.16256 -0.00190 0.00000 -0.00105 -0.00112 -0.16367 D5 2.26743 -0.00070 0.00000 0.00441 0.00444 2.27188 D6 -1.98049 -0.00067 0.00000 0.00279 0.00282 -1.97767 D7 0.13573 -0.00066 0.00000 0.00185 0.00188 0.13761 D8 -0.89206 0.00068 0.00000 0.02545 0.02542 -0.86664 D9 1.14320 0.00071 0.00000 0.02383 0.02380 1.16700 D10 -3.02376 0.00071 0.00000 0.02289 0.02286 -3.00090 D11 -0.94248 -0.00611 0.00000 0.00000 0.00001 -0.94247 D12 2.18802 -0.00384 0.00000 0.03184 0.03197 2.21999 D13 2.38822 -0.00368 0.00000 -0.04158 -0.04177 2.34645 D14 -0.76447 -0.00141 0.00000 -0.00974 -0.00981 -0.77428 D15 3.13034 0.00077 0.00000 0.00769 0.00807 3.13841 D16 -0.03420 -0.00050 0.00000 -0.02426 -0.02414 -0.05834 D17 0.00015 -0.00153 0.00000 -0.02495 -0.02492 -0.02478 D18 3.11880 -0.00280 0.00000 -0.05690 -0.05714 3.06166 D19 3.13632 -0.00076 0.00000 -0.00849 -0.00818 3.12815 D20 -0.01735 -0.00119 0.00000 -0.01512 -0.01484 -0.03219 D21 -0.01627 0.00156 0.00000 0.02325 0.02319 0.00692 D22 3.11324 0.00114 0.00000 0.01662 0.01652 3.12976 D23 0.01046 0.00051 0.00000 0.00875 0.00888 0.01934 D24 3.13793 0.00008 0.00000 0.00086 0.00096 3.13889 D25 -3.10870 0.00160 0.00000 0.03964 0.03953 -3.06917 D26 0.01877 0.00116 0.00000 0.03175 0.03161 0.05038 D27 -2.86552 0.00119 0.00000 0.06755 0.06758 -2.79794 D28 -0.76709 0.00063 0.00000 0.06195 0.06199 -0.70510 D29 1.30776 0.00108 0.00000 0.06375 0.06380 1.37156 D30 0.25250 -0.00006 0.00000 0.03486 0.03481 0.28731 D31 2.35093 -0.00062 0.00000 0.02926 0.02922 2.38015 D32 -1.85740 -0.00018 0.00000 0.03106 0.03102 -1.82637 D33 -0.00503 0.00048 0.00000 0.00960 0.00952 0.00449 D34 3.13544 -0.00014 0.00000 -0.00153 -0.00157 3.13386 D35 -3.13237 0.00092 0.00000 0.01757 0.01754 -3.11484 D36 0.00810 0.00030 0.00000 0.00645 0.00644 0.01454 D37 -0.01118 -0.00049 0.00000 -0.01184 -0.01187 -0.02304 D38 -3.13625 -0.00053 0.00000 -0.01127 -0.01123 3.13571 D39 3.13155 0.00014 0.00000 -0.00067 -0.00073 3.13082 D40 0.00647 0.00010 0.00000 -0.00010 -0.00009 0.00638 D41 0.02174 -0.00050 0.00000 -0.00430 -0.00421 0.01752 D42 -3.10764 -0.00008 0.00000 0.00241 0.00254 -3.10511 D43 -3.13627 -0.00046 0.00000 -0.00486 -0.00484 -3.14111 D44 0.01753 -0.00004 0.00000 0.00186 0.00191 0.01944 Item Value Threshold Converged? Maximum Force 0.009599 0.000450 NO RMS Force 0.002061 0.000300 NO Maximum Displacement 0.223146 0.001800 NO RMS Displacement 0.048541 0.001200 NO Predicted change in Energy=-9.312518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507180 0.350062 0.461097 2 7 0 0.337465 -0.617138 0.949434 3 6 0 1.354459 -0.458464 1.935829 4 6 0 2.369546 0.506196 1.830872 5 6 0 3.307231 0.564977 2.866742 6 6 0 3.270877 -0.298945 3.952487 7 6 0 2.276135 -1.267014 4.026073 8 6 0 1.320092 -1.333522 3.024260 9 1 0 0.518647 -2.061437 3.085927 10 1 0 2.233725 -1.954152 4.862321 11 1 0 4.021514 -0.223554 4.729988 12 1 0 4.099580 1.302338 2.800748 13 6 0 2.523531 1.410756 0.639549 14 1 0 3.534868 1.817762 0.601859 15 1 0 2.339589 0.870141 -0.292436 16 1 0 1.810272 2.235453 0.672562 17 8 0 -0.499340 1.504776 0.842474 18 6 0 -1.475615 -0.128093 -0.606628 19 1 0 -2.479617 0.198110 -0.335520 20 1 0 -1.217119 0.355958 -1.550476 21 1 0 -1.473735 -1.208762 -0.757624 22 1 0 0.142165 -1.565447 0.669315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373818 0.000000 3 C 2.508835 1.425633 0.000000 4 C 3.190018 2.483579 1.404274 0.000000 5 C 4.514759 3.727328 2.393188 1.398476 0.000000 6 C 5.185049 4.210045 2.786577 2.441701 1.387993 7 C 4.803211 3.694115 2.423295 2.823457 2.400708 8 C 3.569760 2.404925 1.396993 2.431068 2.752786 9 H 3.709095 2.585232 2.142622 3.404957 3.836964 10 H 5.673865 4.549076 3.402138 3.906590 3.388327 11 H 6.249923 5.293364 3.869843 3.415612 2.145615 12 H 5.253859 4.611427 3.374047 2.137176 1.084377 13 C 3.215918 2.997878 2.557549 1.503725 2.507970 14 H 4.302571 4.033973 3.422699 2.142114 2.598266 15 H 2.990383 2.786170 2.775038 2.154481 3.318111 16 H 2.994996 3.222281 3.010116 2.155179 3.137802 17 O 1.216090 2.283463 2.913127 3.194464 4.412581 18 C 1.518727 2.438801 3.818710 4.596627 5.951492 19 H 2.132650 3.201826 4.504471 5.320015 6.623948 20 H 2.133184 3.100516 4.408018 4.931556 6.326551 21 H 2.202145 2.558225 3.976974 4.940870 6.256182 22 H 2.033268 1.007918 2.073434 3.256094 4.402844 6 7 8 9 10 6 C 0.000000 7 C 1.389994 0.000000 8 C 2.395311 1.386388 0.000000 9 H 3.381135 2.145635 1.084425 0.000000 10 H 2.154806 1.083175 2.144382 2.471554 0.000000 11 H 1.083350 2.151894 3.382191 4.283786 2.491720 12 H 2.139476 3.380524 3.837091 4.921320 4.282082 13 C 3.802257 4.324373 3.829644 4.696855 5.407254 14 H 3.972008 4.777604 4.550148 5.506030 5.837109 15 H 4.500381 4.818815 4.110472 4.829422 5.878721 16 H 4.394821 4.871380 4.302132 5.094693 5.940218 17 O 5.209618 5.051869 4.015776 4.334426 5.965987 18 C 6.583608 6.069159 4.738394 4.620591 6.855880 19 H 7.190428 6.617195 5.298284 5.079513 7.339304 20 H 7.131171 6.777519 5.497271 5.509348 7.639954 21 H 6.747167 6.078543 4.703582 4.412429 6.773821 22 H 4.708725 3.988825 2.643307 2.495548 4.701810 11 12 13 14 15 11 H 0.000000 12 H 2.460976 0.000000 13 C 4.652591 2.677025 0.000000 14 H 4.630901 2.328020 1.090815 0.000000 15 H 5.408307 3.584990 1.093022 1.768175 0.000000 16 H 5.234406 3.262025 1.090850 1.775865 1.753703 17 O 6.207898 5.002588 3.031134 4.053479 3.122547 18 C 7.662049 6.688732 4.462531 5.509240 3.956130 19 H 8.252386 7.371657 5.239539 6.298888 4.866028 20 H 8.198983 6.935133 4.461084 5.417637 3.807521 21 H 7.828300 7.073152 4.979167 6.007841 4.368029 22 H 5.774001 5.331823 3.811768 4.791773 3.418439 16 17 18 19 20 16 H 0.000000 17 O 2.428388 0.000000 18 C 4.244965 2.391499 0.000000 19 H 4.854909 2.648876 1.089922 0.000000 20 H 4.199940 2.749764 1.091776 1.759243 0.000000 21 H 4.969180 3.297431 1.091169 1.780242 1.772799 22 H 4.150836 3.141303 2.512215 3.315655 3.235262 21 22 21 H 0.000000 22 H 2.185065 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2928704 0.7496393 0.6153122 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.3307296742 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.03D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.55D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.036442 0.011547 0.015009 Rot= 0.999994 -0.001699 -0.001353 -0.002569 Ang= -0.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726271585 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002203731 -0.000148800 0.001948111 2 7 0.004198829 -0.000444414 -0.003962541 3 6 -0.003395981 0.001963002 0.003496008 4 6 0.001549688 -0.002105651 -0.000944232 5 6 -0.000068988 0.000137913 -0.000112237 6 6 0.000040834 -0.000074369 0.000063529 7 6 0.000011167 0.000063544 0.000032591 8 6 0.000015404 0.000184587 0.000017150 9 1 -0.000024275 -0.000025009 -0.000003806 10 1 0.000015005 -0.000003974 -0.000006770 11 1 -0.000012171 -0.000003083 0.000016677 12 1 -0.000003684 0.000001616 0.000030205 13 6 -0.000958640 -0.000229232 -0.000412502 14 1 -0.000196381 0.000104010 -0.000027028 15 1 -0.000027406 -0.000012699 0.000033943 16 1 -0.000528192 0.000280752 0.000108205 17 8 0.001561604 0.000426880 -0.000057355 18 6 -0.000109119 0.000091009 -0.000165813 19 1 -0.000034425 -0.000017065 0.000046452 20 1 0.000058119 -0.000040780 -0.000020922 21 1 0.000055205 -0.000039853 0.000101850 22 1 0.000057139 -0.000108385 -0.000181517 ------------------------------------------------------------------- Cartesian Forces: Max 0.004198829 RMS 0.001114204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003693475 RMS 0.000795714 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 35 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.96D-04 DEPred=-9.31D-04 R= 5.33D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.9134D+00 5.9063D-01 Trust test= 5.33D-01 RLast= 1.97D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00163 0.00370 0.01660 0.01815 Eigenvalues --- 0.01923 0.02009 0.02140 0.02215 0.02280 Eigenvalues --- 0.02464 0.02530 0.02677 0.04440 0.05691 Eigenvalues --- 0.05858 0.06125 0.06588 0.11410 0.12255 Eigenvalues --- 0.13303 0.14223 0.14825 0.15054 0.15326 Eigenvalues --- 0.15672 0.15861 0.15920 0.16475 0.19730 Eigenvalues --- 0.20554 0.21294 0.22318 0.22582 0.23043 Eigenvalues --- 0.25199 0.27003 0.31365 0.32586 0.33126 Eigenvalues --- 0.34132 0.34255 0.34576 0.34711 0.35080 Eigenvalues --- 0.35470 0.35580 0.35626 0.36227 0.36951 Eigenvalues --- 0.37836 0.42858 0.44195 0.46233 0.47015 Eigenvalues --- 0.47563 0.48174 0.53824 0.882641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.90914311D-05 EMin= 1.28106483D-04 Quartic linear search produced a step of -0.30327. Iteration 1 RMS(Cart)= 0.04727513 RMS(Int)= 0.00226265 Iteration 2 RMS(Cart)= 0.00242427 RMS(Int)= 0.00002675 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00002648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002648 Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000196 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59614 -0.00005 0.00108 0.00034 0.00142 2.59756 R2 2.29808 0.00040 0.00026 -0.00008 0.00018 2.29826 R3 2.86998 0.00005 -0.00030 0.00031 0.00001 2.86999 R4 2.69406 -0.00094 0.00105 -0.00067 0.00039 2.69444 R5 1.90469 0.00014 0.00023 0.00012 0.00035 1.90504 R6 2.65369 -0.00174 -0.00067 0.00095 0.00028 2.65397 R7 2.63993 -0.00030 -0.00121 0.00026 -0.00095 2.63898 R8 2.64274 -0.00020 -0.00072 0.00011 -0.00061 2.64212 R9 2.84163 0.00015 0.00000 0.00030 0.00030 2.84193 R10 2.62293 0.00030 0.00063 0.00011 0.00074 2.62367 R11 2.04918 -0.00000 -0.00000 -0.00010 -0.00011 2.04907 R12 2.62671 0.00037 -0.00005 -0.00027 -0.00031 2.62639 R13 2.04723 0.00000 0.00004 -0.00003 0.00001 2.04725 R14 2.61989 0.00022 0.00073 -0.00009 0.00065 2.62054 R15 2.04690 -0.00000 0.00001 -0.00002 -0.00001 2.04689 R16 2.04927 0.00003 0.00001 0.00016 0.00017 2.04944 R17 2.06134 -0.00014 -0.00010 -0.00021 -0.00031 2.06103 R18 2.06551 -0.00002 -0.00002 0.00092 0.00091 2.06642 R19 2.06141 0.00056 0.00052 -0.00073 -0.00021 2.06120 R20 2.05965 0.00004 0.00032 0.00130 0.00162 2.06127 R21 2.06316 0.00001 0.00009 -0.00149 -0.00140 2.06176 R22 2.06201 0.00003 0.00021 -0.00038 -0.00018 2.06183 A1 2.15682 -0.00150 -0.00214 0.00083 -0.00129 2.15553 A2 2.00456 0.00063 0.00092 -0.00042 0.00052 2.00508 A3 2.12180 0.00087 0.00117 -0.00043 0.00076 2.12255 A4 2.22203 -0.00325 -0.00861 0.00463 -0.00397 2.21807 A5 2.03138 0.00156 0.00603 -0.00637 -0.00031 2.03106 A6 2.02110 0.00157 0.00074 0.00070 0.00145 2.02255 A7 2.14171 -0.00369 -0.00652 0.00227 -0.00420 2.13752 A8 2.03959 0.00291 0.00529 -0.00200 0.00334 2.04293 A9 2.10170 0.00077 0.00127 -0.00045 0.00086 2.10256 A10 2.04675 0.00039 0.00077 -0.00071 0.00009 2.04684 A11 2.14893 -0.00246 -0.00421 0.00113 -0.00304 2.14590 A12 2.08620 0.00210 0.00377 -0.00056 0.00325 2.08945 A13 2.13612 -0.00054 -0.00155 0.00100 -0.00056 2.13556 A14 2.06398 0.00029 0.00113 -0.00062 0.00052 2.06451 A15 2.08287 0.00025 0.00046 -0.00039 0.00007 2.08294 A16 2.08708 0.00002 0.00072 -0.00051 0.00022 2.08730 A17 2.09432 0.00001 -0.00020 0.00019 -0.00001 2.09431 A18 2.10172 -0.00002 -0.00050 0.00031 -0.00019 2.10153 A19 2.08135 0.00001 0.00035 -0.00001 0.00035 2.08169 A20 2.10680 -0.00001 -0.00034 0.00029 -0.00006 2.10675 A21 2.09491 0.00000 -0.00000 -0.00028 -0.00029 2.09462 A22 2.11296 -0.00065 -0.00149 0.00062 -0.00087 2.11209 A23 2.07481 0.00032 0.00094 0.00007 0.00101 2.07582 A24 2.09527 0.00033 0.00058 -0.00069 -0.00011 2.09515 A25 1.92492 0.00027 0.00147 -0.00056 0.00091 1.92582 A26 1.93988 -0.00004 -0.00000 -0.00078 -0.00078 1.93911 A27 1.94319 -0.00034 -0.00242 0.00057 -0.00185 1.94134 A28 1.88716 0.00001 0.00058 -0.00119 -0.00061 1.88655 A29 1.90200 0.00004 -0.00042 0.00146 0.00105 1.90304 A30 1.86471 0.00005 0.00083 0.00052 0.00135 1.86606 A31 1.89472 0.00002 -0.00009 -0.00006 -0.00015 1.89457 A32 1.89359 0.00003 0.00036 0.00001 0.00037 1.89396 A33 1.99106 -0.00019 -0.00089 -0.00035 -0.00125 1.98981 A34 1.87596 0.00006 0.00029 -0.00052 -0.00023 1.87572 A35 1.90966 0.00004 -0.00008 -0.00297 -0.00306 1.90661 A36 1.89553 0.00005 0.00048 0.00390 0.00438 1.89991 D1 -0.01874 0.00124 0.02007 0.00918 0.02922 0.01048 D2 2.97477 0.00041 0.00681 0.00026 0.00712 2.98190 D3 3.12600 0.00077 0.01360 0.01938 0.03293 -3.12426 D4 -0.16367 -0.00006 0.00034 0.01047 0.01083 -0.15284 D5 2.27188 0.00020 -0.00135 -0.13600 -0.13736 2.13451 D6 -1.97767 0.00029 -0.00086 -0.13665 -0.13752 -2.11519 D7 0.13761 0.00026 -0.00057 -0.13189 -0.13247 0.00514 D8 -0.86664 -0.00026 -0.00771 -0.12603 -0.13373 -1.00037 D9 1.16700 -0.00017 -0.00722 -0.12668 -0.13389 1.03312 D10 -3.00090 -0.00020 -0.00693 -0.12192 -0.12884 -3.12974 D11 -0.94247 -0.00095 -0.00000 0.00000 -0.00001 -0.94248 D12 2.21999 -0.00045 -0.00970 0.00929 -0.00045 2.21954 D13 2.34645 -0.00013 0.01267 0.00939 0.02212 2.36857 D14 -0.77428 0.00038 0.00297 0.01868 0.02168 -0.75260 D15 3.13841 0.00040 -0.00245 0.00576 0.00320 -3.14158 D16 -0.05834 0.00093 0.00732 0.00291 0.01018 -0.04815 D17 -0.02478 -0.00010 0.00756 -0.00387 0.00369 -0.02109 D18 3.06166 0.00043 0.01733 -0.00672 0.01067 3.07233 D19 3.12815 -0.00044 0.00248 -0.00503 -0.00265 3.12550 D20 -0.03219 -0.00038 0.00450 -0.00547 -0.00105 -0.03324 D21 0.00692 0.00011 -0.00703 0.00400 -0.00301 0.00390 D22 3.12976 0.00017 -0.00501 0.00356 -0.00142 3.12834 D23 0.01934 0.00004 -0.00269 0.00160 -0.00113 0.01820 D24 3.13889 0.00012 -0.00029 0.00116 0.00084 3.13973 D25 -3.06917 -0.00032 -0.01199 0.00429 -0.00768 -3.07685 D26 0.05038 -0.00024 -0.00959 0.00385 -0.00570 0.04468 D27 -2.79794 -0.00037 -0.02050 -0.05166 -0.07216 -2.87010 D28 -0.70510 -0.00020 -0.01880 -0.05403 -0.07284 -0.77794 D29 1.37156 -0.00038 -0.01935 -0.05351 -0.07287 1.29870 D30 0.28731 0.00011 -0.01056 -0.05457 -0.06512 0.22219 D31 2.38015 0.00028 -0.00886 -0.05694 -0.06579 2.31435 D32 -1.82637 0.00010 -0.00941 -0.05642 -0.06582 -1.89220 D33 0.00449 -0.00001 -0.00289 0.00067 -0.00219 0.00229 D34 3.13386 0.00002 0.00048 -0.00047 0.00002 3.13389 D35 -3.11484 -0.00009 -0.00532 0.00112 -0.00419 -3.11903 D36 0.01454 -0.00006 -0.00195 -0.00002 -0.00198 0.01256 D37 -0.02304 0.00003 0.00360 -0.00068 0.00293 -0.02011 D38 3.13571 -0.00004 0.00340 -0.00083 0.00256 3.13827 D39 3.13082 0.00000 0.00022 0.00047 0.00071 3.13152 D40 0.00638 -0.00007 0.00003 0.00032 0.00034 0.00673 D41 0.01752 -0.00007 0.00128 -0.00163 -0.00038 0.01714 D42 -3.10511 -0.00014 -0.00077 -0.00119 -0.00200 -3.10711 D43 -3.14111 -0.00001 0.00147 -0.00148 -0.00001 -3.14113 D44 0.01944 -0.00007 -0.00058 -0.00104 -0.00164 0.01781 Item Value Threshold Converged? Maximum Force 0.003694 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.189919 0.001800 NO RMS Displacement 0.047293 0.001200 NO Predicted change in Energy=-2.868617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485808 0.356602 0.442719 2 7 0 0.347182 -0.617717 0.938973 3 6 0 1.357139 -0.460885 1.933157 4 6 0 2.376647 0.499225 1.827369 5 6 0 3.311067 0.558639 2.865713 6 6 0 3.266322 -0.300149 3.955708 7 6 0 2.264973 -1.260942 4.031857 8 6 0 1.312161 -1.328427 3.026561 9 1 0 0.506806 -2.052043 3.089459 10 1 0 2.214812 -1.942160 4.872498 11 1 0 4.014560 -0.224939 4.735543 12 1 0 4.106340 1.292784 2.799947 13 6 0 2.529357 1.402167 0.634453 14 1 0 3.517718 1.863316 0.632070 15 1 0 2.412577 0.844541 -0.298907 16 1 0 1.770993 2.186126 0.632821 17 8 0 -0.449615 1.517819 0.802402 18 6 0 -1.481169 -0.123464 -0.599081 19 1 0 -2.488212 0.107035 -0.249041 20 1 0 -1.317619 0.438921 -1.519589 21 1 0 -1.412677 -1.189669 -0.820347 22 1 0 0.133535 -1.566778 0.674567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374568 0.000000 3 C 2.507219 1.425837 0.000000 4 C 3.182962 2.481036 1.404422 0.000000 5 C 4.508656 3.725689 2.393099 1.398152 0.000000 6 C 5.181785 4.209860 2.785952 2.441383 1.388384 7 C 4.802620 3.695618 2.422560 2.823195 2.401059 8 C 3.570469 2.407138 1.396490 2.431358 2.753637 9 H 3.713769 2.589857 2.142868 3.405605 3.837917 10 H 5.674557 4.551353 3.401397 3.906323 3.388652 11 H 6.246586 5.293192 3.869228 3.415355 2.145965 12 H 5.246025 4.609176 3.374135 2.137166 1.084321 13 C 3.197059 2.989072 2.555717 1.503886 2.510205 14 H 4.281852 4.037575 3.429699 2.142784 2.595004 15 H 3.031292 2.817162 2.792883 2.154433 3.302096 16 H 2.911434 3.159510 2.978056 2.153926 3.163281 17 O 1.216186 2.283430 2.908305 3.174248 4.395453 18 C 1.518735 2.439829 3.818649 4.599799 5.952780 19 H 2.133175 3.158496 4.457718 5.303975 6.598278 20 H 2.132918 3.151598 4.459309 4.985315 6.377299 21 H 2.201221 2.553319 3.973008 4.921559 6.241584 22 H 2.033895 1.008103 2.074669 3.260195 4.406271 6 7 8 9 10 6 C 0.000000 7 C 1.389827 0.000000 8 C 2.395707 1.386732 0.000000 9 H 3.381486 2.145951 1.084515 0.000000 10 H 2.154617 1.083167 2.144512 2.471556 0.000000 11 H 1.083356 2.151634 3.382494 4.283951 2.491324 12 H 2.139825 3.380792 3.837908 4.922228 4.282313 13 C 3.804173 4.324859 3.828823 4.695671 5.407817 14 H 3.973708 4.784235 4.559088 5.516737 5.844693 15 H 4.487866 4.817713 4.122067 4.848008 5.877775 16 H 4.411253 4.866184 4.276985 5.059181 5.934188 17 O 5.201590 5.051721 4.018937 4.346180 5.969615 18 C 6.581489 6.064077 4.732854 4.612677 6.848804 19 H 7.138653 6.541423 5.218520 4.977683 7.248986 20 H 7.178970 6.822247 5.541366 5.547679 7.681562 21 H 6.744996 6.088848 4.716216 4.440122 6.792157 22 H 4.710051 3.988478 2.641561 2.491288 4.700558 11 12 13 14 15 11 H 0.000000 12 H 2.461390 0.000000 13 C 4.655346 2.681082 0.000000 14 H 4.630999 2.317687 1.090652 0.000000 15 H 5.390345 3.559866 1.093501 1.768037 0.000000 16 H 5.261099 3.308828 1.090739 1.776304 1.754878 17 O 6.199650 4.979714 2.985944 3.985990 3.139798 18 C 7.659736 6.691742 4.464692 5.518324 4.023481 19 H 8.200142 7.361416 5.256798 6.319183 4.956222 20 H 8.246182 6.986187 4.512978 5.480787 3.945752 21 H 7.826463 7.051854 4.936971 5.978212 4.363769 22 H 5.775327 5.336432 3.815259 4.818717 3.457765 16 17 18 19 20 16 H 0.000000 17 O 2.325187 0.000000 18 C 4.174727 2.392085 0.000000 19 H 4.820905 2.692902 1.090776 0.000000 20 H 4.150315 2.703534 1.091036 1.759184 0.000000 21 H 4.862452 3.300197 1.091074 1.778934 1.774903 22 H 4.094789 3.141838 2.512490 3.244728 3.308020 21 22 21 H 0.000000 22 H 2.183518 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2977647 0.7519687 0.6154460 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.7092256078 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.00D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.50D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.017934 -0.000292 -0.014462 Rot= 0.999993 0.002313 0.001151 0.002788 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726325552 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428115 -0.000567282 0.001653625 2 7 0.003287475 -0.000051060 -0.003333770 3 6 -0.003105974 0.002169704 0.002661349 4 6 0.001247961 -0.001579183 -0.000981503 5 6 -0.000068979 0.000093222 0.000048119 6 6 0.000023615 0.000020188 0.000002347 7 6 -0.000040928 0.000008219 -0.000042613 8 6 0.000109566 -0.000111105 -0.000046494 9 1 -0.000013267 0.000001877 -0.000010621 10 1 0.000017081 -0.000010122 -0.000005658 11 1 -0.000012705 0.000002414 0.000009660 12 1 -0.000007973 0.000008987 0.000006821 13 6 -0.000015345 -0.000082484 -0.000169118 14 1 0.000027251 -0.000106684 -0.000073600 15 1 -0.000154253 0.000004062 0.000046272 16 1 -0.000039452 0.000094048 0.000068237 17 8 0.000092658 0.000131633 0.000166803 18 6 -0.000011985 -0.000031220 -0.000015880 19 1 -0.000002036 0.000046858 -0.000019901 20 1 0.000033784 -0.000026169 0.000012349 21 1 -0.000035798 -0.000009169 -0.000004269 22 1 0.000097417 -0.000006733 0.000027848 ------------------------------------------------------------------- Cartesian Forces: Max 0.003333770 RMS 0.000901896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002151704 RMS 0.000346161 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 35 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.40D-05 DEPred=-2.87D-05 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 1.9134D+00 1.1227D+00 Trust test= 1.88D+00 RLast= 3.74D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00013 0.00157 0.00367 0.01662 0.01807 Eigenvalues --- 0.01922 0.02009 0.02124 0.02210 0.02279 Eigenvalues --- 0.02463 0.02499 0.02664 0.04416 0.05700 Eigenvalues --- 0.05858 0.06128 0.06595 0.11413 0.12256 Eigenvalues --- 0.13333 0.14223 0.14809 0.15052 0.15325 Eigenvalues --- 0.15664 0.15857 0.15918 0.16475 0.19639 Eigenvalues --- 0.20552 0.21279 0.22321 0.22476 0.23044 Eigenvalues --- 0.25167 0.26531 0.31279 0.32583 0.33114 Eigenvalues --- 0.34131 0.34221 0.34573 0.34708 0.35072 Eigenvalues --- 0.35468 0.35574 0.35626 0.36055 0.36446 Eigenvalues --- 0.37834 0.42871 0.44009 0.46111 0.46980 Eigenvalues --- 0.47554 0.48159 0.50772 0.882531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.62523635D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.40791 1.40791 Iteration 1 RMS(Cart)= 0.06747882 RMS(Int)= 0.00815900 Iteration 2 RMS(Cart)= 0.01067375 RMS(Int)= 0.00015406 Iteration 3 RMS(Cart)= 0.00017717 RMS(Int)= 0.00001736 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001736 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59756 -0.00015 -0.00199 0.00214 0.00014 2.59770 R2 2.29826 0.00018 -0.00026 0.00040 0.00015 2.29840 R3 2.86999 0.00004 -0.00002 -0.00030 -0.00032 2.86968 R4 2.69444 -0.00033 -0.00054 -0.00092 -0.00146 2.69298 R5 1.90504 -0.00002 -0.00049 0.00032 -0.00017 1.90486 R6 2.65397 -0.00034 -0.00039 -0.00023 -0.00062 2.65335 R7 2.63898 -0.00005 0.00134 -0.00135 -0.00001 2.63897 R8 2.64212 -0.00004 0.00086 -0.00097 -0.00011 2.64202 R9 2.84193 0.00003 -0.00043 0.00075 0.00032 2.84225 R10 2.62367 0.00003 -0.00104 0.00087 -0.00017 2.62350 R11 2.04907 -0.00000 0.00015 -0.00009 0.00006 2.04913 R12 2.62639 0.00009 0.00044 0.00004 0.00048 2.62687 R13 2.04725 -0.00000 -0.00002 0.00004 0.00002 2.04727 R14 2.62054 -0.00000 -0.00092 0.00070 -0.00021 2.62033 R15 2.04689 0.00000 0.00002 -0.00003 -0.00001 2.04688 R16 2.04944 0.00001 -0.00024 0.00028 0.00004 2.04947 R17 2.06103 -0.00002 0.00043 -0.00028 0.00015 2.06118 R18 2.06642 -0.00002 -0.00127 0.00025 -0.00102 2.06540 R19 2.06120 0.00009 0.00030 0.00043 0.00072 2.06192 R20 2.06127 0.00001 -0.00227 -0.00024 -0.00251 2.05875 R21 2.06176 -0.00002 0.00197 0.00026 0.00223 2.06399 R22 2.06183 0.00001 0.00025 0.00017 0.00042 2.06225 A1 2.15553 -0.00024 0.00182 -0.00352 -0.00174 2.15379 A2 2.00508 0.00015 -0.00073 0.00064 -0.00012 2.00496 A3 2.12255 0.00009 -0.00107 0.00295 0.00185 2.12440 A4 2.21807 -0.00059 0.00559 -0.01121 -0.00554 2.21253 A5 2.03106 0.00020 0.00044 0.00309 0.00362 2.03468 A6 2.02255 0.00023 -0.00205 0.00471 0.00276 2.02531 A7 2.13752 -0.00058 0.00591 -0.00867 -0.00276 2.13475 A8 2.04293 0.00045 -0.00471 0.00716 0.00245 2.04538 A9 2.10256 0.00012 -0.00121 0.00150 0.00028 2.10284 A10 2.04684 0.00009 -0.00012 0.00089 0.00077 2.04761 A11 2.14590 -0.00046 0.00427 -0.00582 -0.00154 2.14436 A12 2.08945 0.00037 -0.00458 0.00547 0.00089 2.09035 A13 2.13556 -0.00011 0.00079 -0.00176 -0.00098 2.13459 A14 2.06451 0.00006 -0.00074 0.00136 0.00062 2.06513 A15 2.08294 0.00005 -0.00010 0.00044 0.00034 2.08328 A16 2.08730 -0.00001 -0.00032 0.00057 0.00026 2.08756 A17 2.09431 0.00001 0.00002 0.00014 0.00016 2.09447 A18 2.10153 -0.00001 0.00027 -0.00069 -0.00042 2.10111 A19 2.08169 0.00002 -0.00049 0.00090 0.00041 2.08211 A20 2.10675 -0.00001 0.00008 -0.00061 -0.00053 2.10621 A21 2.09462 -0.00000 0.00040 -0.00027 0.00013 2.09475 A22 2.11209 -0.00012 0.00123 -0.00203 -0.00080 2.11128 A23 2.07582 0.00004 -0.00142 0.00155 0.00013 2.07595 A24 2.09515 0.00008 0.00016 0.00050 0.00066 2.09581 A25 1.92582 0.00005 -0.00128 0.00168 0.00040 1.92622 A26 1.93911 -0.00007 0.00109 -0.00055 0.00054 1.93965 A27 1.94134 -0.00005 0.00260 -0.00359 -0.00099 1.94035 A28 1.88655 0.00003 0.00087 0.00012 0.00099 1.88753 A29 1.90304 0.00004 -0.00147 0.00128 -0.00019 1.90285 A30 1.86606 0.00001 -0.00190 0.00116 -0.00074 1.86532 A31 1.89457 -0.00000 0.00021 0.00031 0.00052 1.89509 A32 1.89396 -0.00004 -0.00052 0.00118 0.00065 1.89462 A33 1.98981 0.00005 0.00175 -0.00311 -0.00136 1.98846 A34 1.87572 0.00000 0.00033 0.00207 0.00240 1.87812 A35 1.90661 -0.00000 0.00430 0.00032 0.00462 1.91123 A36 1.89991 -0.00001 -0.00616 -0.00046 -0.00663 1.89328 D1 0.01048 0.00058 -0.04114 0.03018 -0.01096 -0.00049 D2 2.98190 -0.00056 -0.01003 0.00576 -0.00429 2.97760 D3 -3.12426 0.00056 -0.04636 0.01961 -0.02673 3.13220 D4 -0.15284 -0.00059 -0.01525 -0.00481 -0.02006 -0.17290 D5 2.13451 0.00006 0.19339 0.03674 0.23014 2.36466 D6 -2.11519 0.00004 0.19362 0.04001 0.23363 -1.88156 D7 0.00514 0.00003 0.18651 0.03821 0.22473 0.22987 D8 -1.00037 0.00004 0.18828 0.02642 0.21469 -0.78568 D9 1.03312 0.00002 0.18850 0.02969 0.21818 1.25129 D10 -3.12974 0.00001 0.18139 0.02789 0.20928 -2.92046 D11 -0.94248 -0.00215 0.00001 0.00000 0.00000 -0.94247 D12 2.21954 -0.00132 0.00063 0.00093 0.00156 2.22110 D13 2.36857 -0.00101 -0.03115 0.02444 -0.00671 2.36186 D14 -0.75260 -0.00018 -0.03052 0.02537 -0.00516 -0.75776 D15 -3.14158 0.00047 -0.00451 0.00283 -0.00169 3.13992 D16 -0.04815 0.00051 -0.01434 0.01589 0.00156 -0.04659 D17 -0.02109 -0.00038 -0.00519 0.00193 -0.00327 -0.02436 D18 3.07233 -0.00035 -0.01502 0.01499 -0.00002 3.07232 D19 3.12550 -0.00043 0.00373 -0.00249 0.00123 3.12673 D20 -0.03324 -0.00048 0.00148 -0.00117 0.00031 -0.03293 D21 0.00390 0.00039 0.00424 -0.00145 0.00279 0.00670 D22 3.12834 0.00034 0.00200 -0.00013 0.00187 3.13021 D23 0.01820 0.00015 0.00160 -0.00000 0.00159 0.01980 D24 3.13973 0.00010 -0.00118 0.00201 0.00082 3.14055 D25 -3.07685 0.00013 0.01081 -0.01230 -0.00148 -3.07833 D26 0.04468 0.00009 0.00803 -0.01029 -0.00225 0.04242 D27 -2.87010 0.00011 0.10160 -0.03882 0.06278 -2.80732 D28 -0.77794 0.00013 0.10255 -0.03792 0.06463 -0.71331 D29 1.29870 0.00006 0.10259 -0.03918 0.06341 1.36210 D30 0.22219 0.00014 0.09168 -0.02558 0.06610 0.28829 D31 2.31435 0.00016 0.09263 -0.02468 0.06795 2.38231 D32 -1.89220 0.00009 0.09267 -0.02594 0.06673 -1.82547 D33 0.00229 0.00009 0.00309 -0.00248 0.00061 0.00291 D34 3.13389 -0.00002 -0.00003 -0.00001 -0.00004 3.13385 D35 -3.11903 0.00013 0.00590 -0.00452 0.00139 -3.11764 D36 0.01256 0.00003 0.00278 -0.00205 0.00074 0.01330 D37 -0.02011 -0.00009 -0.00412 0.00295 -0.00118 -0.02129 D38 3.13827 -0.00014 -0.00361 0.00191 -0.00170 3.13657 D39 3.13152 0.00002 -0.00099 0.00047 -0.00053 3.13100 D40 0.00673 -0.00003 -0.00048 -0.00057 -0.00105 0.00567 D41 0.01714 -0.00015 0.00053 -0.00105 -0.00051 0.01663 D42 -3.10711 -0.00009 0.00282 -0.00239 0.00042 -3.10669 D43 -3.14113 -0.00010 0.00002 -0.00002 0.00000 -3.14113 D44 0.01781 -0.00004 0.00231 -0.00137 0.00094 0.01874 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.349864 0.001800 NO RMS Displacement 0.075223 0.001200 NO Predicted change in Energy=-5.337356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494953 0.347762 0.462985 2 7 0 0.345210 -0.627752 0.944796 3 6 0 1.356471 -0.469149 1.936263 4 6 0 2.365210 0.501834 1.830825 5 6 0 3.303541 0.567210 2.865199 6 6 0 3.273001 -0.298142 3.950369 7 6 0 2.283504 -1.271626 4.024869 8 6 0 1.326848 -1.344707 3.023778 9 1 0 0.530249 -2.078070 3.085611 10 1 0 2.246152 -1.958764 4.861340 11 1 0 4.023342 -0.218860 4.727792 12 1 0 4.090328 1.310529 2.799857 13 6 0 2.499435 1.413500 0.642113 14 1 0 3.503913 1.836488 0.599686 15 1 0 2.317585 0.873945 -0.290824 16 1 0 1.772734 2.226293 0.684753 17 8 0 -0.468780 1.502316 0.844581 18 6 0 -1.467970 -0.117994 -0.605825 19 1 0 -2.452092 0.292175 -0.381868 20 1 0 -1.150309 0.291522 -1.567244 21 1 0 -1.537890 -1.203122 -0.698228 22 1 0 0.141561 -1.575387 0.668024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374644 0.000000 3 C 2.503131 1.425065 0.000000 4 C 3.174155 2.478187 1.404094 0.000000 5 C 4.499706 3.723923 2.393333 1.398095 0.000000 6 C 5.174603 4.208808 2.785489 2.440596 1.388294 7 C 4.798882 3.695729 2.421907 2.822351 2.401381 8 C 3.569464 2.408278 1.396484 2.431264 2.754613 9 H 3.716702 2.592442 2.142959 3.405507 3.838912 10 H 5.672676 4.552416 3.400965 3.905475 3.388687 11 H 6.238961 5.292155 3.868782 3.414853 2.145990 12 H 5.235714 4.606961 3.374466 2.137532 1.084355 13 C 3.183433 2.983121 2.554517 1.504056 2.510956 14 H 4.269183 4.021068 3.422559 2.143280 2.604566 15 H 2.958964 2.769858 2.772645 2.154560 3.320644 16 H 2.953044 3.201722 3.000827 2.153664 3.138514 17 O 1.216263 2.282502 2.899997 3.163090 4.380379 18 C 1.518567 2.439652 3.816148 4.584181 5.940104 19 H 2.132430 3.229738 4.523107 5.305315 6.614107 20 H 2.134123 3.064635 4.374600 4.893871 6.289621 21 H 2.200312 2.564497 3.982033 4.953501 6.266701 22 H 2.036098 1.008011 2.075620 3.257540 4.406406 6 7 8 9 10 6 C 0.000000 7 C 1.390081 0.000000 8 C 2.396117 1.386620 0.000000 9 H 3.382106 2.146267 1.084535 0.000000 10 H 2.154519 1.083161 2.144486 2.472200 0.000000 11 H 1.083367 2.151616 3.382643 4.284288 2.490683 12 H 2.139981 3.381241 3.838911 4.923253 4.282402 13 C 3.804296 4.324299 3.828184 4.694618 5.407235 14 H 3.979578 4.783477 4.553662 5.508745 5.843594 15 H 4.502702 4.819735 4.109813 4.827969 5.879978 16 H 4.391790 4.863405 4.292074 5.082857 5.931501 17 O 5.185411 5.038259 4.009828 4.340443 5.956869 18 C 6.577853 6.070235 4.742347 4.632654 6.860979 19 H 7.203710 6.655125 5.343987 5.151294 7.391310 20 H 7.096296 6.745831 5.467269 5.485280 7.610941 21 H 6.750786 6.075804 4.698946 4.400019 6.767478 22 H 4.712860 3.993570 2.647205 2.499699 4.707460 11 12 13 14 15 11 H 0.000000 12 H 2.461798 0.000000 13 C 4.656142 2.682797 0.000000 14 H 4.640638 2.336936 1.090731 0.000000 15 H 5.412055 3.589643 1.092960 1.768297 0.000000 16 H 5.233562 3.268567 1.091122 1.776560 1.754269 17 O 6.182308 4.964408 2.976438 3.994237 3.073731 18 C 7.655857 6.673382 4.432057 5.476576 3.926015 19 H 8.264444 7.345998 5.179144 6.230759 4.805889 20 H 8.164229 6.897407 4.411432 5.361370 3.740956 21 H 7.831843 7.087445 4.994319 6.028565 4.398280 22 H 5.778417 5.335352 3.807057 4.790717 3.413751 16 17 18 19 20 16 H 0.000000 17 O 2.360947 0.000000 18 C 4.202789 2.393212 0.000000 19 H 4.767353 2.627194 1.089446 0.000000 20 H 4.166415 2.783416 1.092217 1.760612 0.000000 21 H 4.963241 3.292819 1.091298 1.780945 1.771826 22 H 4.136880 3.142601 2.517395 3.364089 3.186016 21 22 21 H 0.000000 22 H 2.196766 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3044335 0.7530611 0.6175142 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0823822637 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.01D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.51D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.010250 -0.001193 0.013585 Rot= 0.999991 -0.002900 -0.001033 -0.003033 Ang= -0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726377841 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001594302 -0.000432608 0.001490610 2 7 0.002951928 0.000127868 -0.003120946 3 6 -0.002653070 0.001821302 0.002537133 4 6 0.001203216 -0.001337978 -0.001026624 5 6 -0.000025421 0.000016129 -0.000018297 6 6 -0.000006746 -0.000028741 0.000016447 7 6 0.000036640 0.000012236 0.000012322 8 6 0.000000179 -0.000015170 -0.000023720 9 1 0.000018445 0.000010000 0.000005146 10 1 -0.000007284 -0.000011136 0.000004410 11 1 -0.000002825 0.000005485 -0.000006574 12 1 0.000002074 0.000008647 -0.000003521 13 6 -0.000019093 -0.000091669 0.000039326 14 1 0.000014888 -0.000005977 0.000012606 15 1 0.000006819 0.000032542 -0.000010479 16 1 -0.000027283 -0.000004443 -0.000006752 17 8 0.000075208 -0.000051747 0.000071939 18 6 0.000060364 0.000085945 -0.000087417 19 1 -0.000016368 -0.000040174 0.000044104 20 1 -0.000010976 -0.000024224 -0.000022342 21 1 0.000039612 -0.000024439 0.000095129 22 1 -0.000046008 -0.000051848 -0.000002500 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120946 RMS 0.000821841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002081229 RMS 0.000309223 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 35 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.23D-05 DEPred=-5.34D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 1.9134D+00 1.7041D+00 Trust test= 9.80D-01 RLast= 5.68D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00015 0.00151 0.00367 0.01664 0.01793 Eigenvalues --- 0.01918 0.02011 0.02123 0.02208 0.02279 Eigenvalues --- 0.02463 0.02500 0.02663 0.04444 0.05706 Eigenvalues --- 0.05844 0.06121 0.06597 0.11421 0.12253 Eigenvalues --- 0.13341 0.14192 0.14837 0.15040 0.15326 Eigenvalues --- 0.15696 0.15862 0.15915 0.16463 0.19666 Eigenvalues --- 0.20541 0.21309 0.22239 0.22411 0.23073 Eigenvalues --- 0.25221 0.26275 0.31210 0.32573 0.33105 Eigenvalues --- 0.34130 0.34224 0.34579 0.34711 0.35063 Eigenvalues --- 0.35470 0.35562 0.35626 0.35936 0.36356 Eigenvalues --- 0.37813 0.42848 0.43783 0.46117 0.46971 Eigenvalues --- 0.47575 0.48134 0.49908 0.882581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.19429285D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85140 0.05562 0.09298 Iteration 1 RMS(Cart)= 0.00716576 RMS(Int)= 0.00006327 Iteration 2 RMS(Cart)= 0.00006744 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59770 -0.00002 -0.00015 0.00053 0.00038 2.59808 R2 2.29840 -0.00002 -0.00004 -0.00008 -0.00012 2.29828 R3 2.86968 -0.00007 0.00005 -0.00018 -0.00013 2.86954 R4 2.69298 0.00008 0.00018 -0.00004 0.00014 2.69313 R5 1.90486 0.00006 -0.00001 0.00018 0.00018 1.90504 R6 2.65335 -0.00006 0.00007 -0.00010 -0.00003 2.65332 R7 2.63897 0.00001 0.00009 -0.00005 0.00004 2.63901 R8 2.64202 -0.00002 0.00007 -0.00012 -0.00004 2.64197 R9 2.84225 -0.00007 -0.00008 -0.00014 -0.00021 2.84204 R10 2.62350 0.00002 -0.00004 0.00008 0.00003 2.62353 R11 2.04913 0.00001 0.00000 0.00002 0.00002 2.04916 R12 2.62687 -0.00002 -0.00004 0.00001 -0.00003 2.62684 R13 2.04727 -0.00001 -0.00000 -0.00002 -0.00002 2.04725 R14 2.62033 0.00002 -0.00003 0.00005 0.00002 2.62035 R15 2.04688 0.00001 0.00000 0.00003 0.00003 2.04691 R16 2.04947 -0.00002 -0.00002 0.00000 -0.00002 2.04945 R17 2.06118 0.00001 0.00001 -0.00000 0.00000 2.06119 R18 2.06540 -0.00001 0.00007 -0.00009 -0.00002 2.06538 R19 2.06192 0.00001 -0.00009 0.00011 0.00002 2.06195 R20 2.05875 0.00001 0.00022 0.00006 0.00028 2.05904 R21 2.06399 0.00001 -0.00020 -0.00007 -0.00027 2.06372 R22 2.06225 0.00001 -0.00005 0.00006 0.00001 2.06227 A1 2.15379 -0.00007 0.00038 -0.00071 -0.00033 2.15346 A2 2.00496 -0.00013 -0.00003 -0.00074 -0.00077 2.00419 A3 2.12440 0.00019 -0.00034 0.00146 0.00112 2.12552 A4 2.21253 -0.00005 0.00119 -0.00105 0.00013 2.21267 A5 2.03468 -0.00016 -0.00051 0.00000 -0.00051 2.03417 A6 2.02531 0.00006 -0.00055 0.00007 -0.00047 2.02484 A7 2.13475 -0.00004 0.00080 -0.00090 -0.00010 2.13465 A8 2.04538 0.00005 -0.00068 0.00085 0.00017 2.04556 A9 2.10284 -0.00002 -0.00012 0.00003 -0.00009 2.10274 A10 2.04761 0.00002 -0.00012 0.00013 0.00001 2.04762 A11 2.14436 -0.00002 0.00051 -0.00050 0.00001 2.14437 A12 2.09035 -0.00000 -0.00044 0.00041 -0.00003 2.09032 A13 2.13459 -0.00000 0.00020 -0.00013 0.00007 2.13466 A14 2.06513 -0.00000 -0.00014 0.00004 -0.00010 2.06503 A15 2.08328 0.00000 -0.00006 0.00009 0.00003 2.08331 A16 2.08756 -0.00001 -0.00006 -0.00001 -0.00007 2.08749 A17 2.09447 -0.00000 -0.00002 0.00002 -0.00000 2.09447 A18 2.10111 0.00001 0.00008 -0.00001 0.00007 2.10117 A19 2.08211 -0.00001 -0.00009 0.00007 -0.00002 2.08209 A20 2.10621 0.00002 0.00008 0.00003 0.00011 2.10632 A21 2.09475 -0.00001 0.00001 -0.00010 -0.00010 2.09466 A22 2.11128 0.00001 0.00020 -0.00012 0.00008 2.11136 A23 2.07595 0.00000 -0.00011 0.00016 0.00004 2.07599 A24 2.09581 -0.00001 -0.00009 -0.00004 -0.00012 2.09569 A25 1.92622 -0.00003 -0.00014 -0.00003 -0.00018 1.92605 A26 1.93965 0.00005 -0.00001 0.00016 0.00015 1.93980 A27 1.94035 -0.00001 0.00032 -0.00035 -0.00003 1.94032 A28 1.88753 -0.00001 -0.00009 0.00019 0.00010 1.88764 A29 1.90285 0.00002 -0.00007 0.00032 0.00025 1.90310 A30 1.86532 -0.00002 -0.00002 -0.00028 -0.00030 1.86502 A31 1.89509 0.00000 -0.00006 0.00013 0.00007 1.89516 A32 1.89462 0.00009 -0.00013 0.00123 0.00110 1.89571 A33 1.98846 -0.00017 0.00032 -0.00211 -0.00179 1.98666 A34 1.87812 0.00002 -0.00034 0.00095 0.00061 1.87874 A35 1.91123 0.00002 -0.00040 -0.00040 -0.00080 1.91043 A36 1.89328 0.00004 0.00058 0.00037 0.00095 1.89423 D1 -0.00049 0.00058 -0.00109 0.00484 0.00376 0.00327 D2 2.97760 -0.00058 -0.00002 -0.00261 -0.00263 2.97497 D3 3.13220 0.00061 0.00091 0.00477 0.00568 3.13787 D4 -0.17290 -0.00056 0.00197 -0.00268 -0.00071 -0.17361 D5 2.36466 -0.00007 -0.02143 -0.00227 -0.02370 2.34096 D6 -1.88156 0.00001 -0.02193 -0.00040 -0.02233 -1.90389 D7 0.22987 0.00002 -0.02108 -0.00043 -0.02151 0.20836 D8 -0.78568 -0.00005 -0.01947 -0.00235 -0.02182 -0.80750 D9 1.25129 0.00003 -0.01997 -0.00048 -0.02045 1.23084 D10 -2.92046 0.00004 -0.01912 -0.00051 -0.01963 -2.94009 D11 -0.94247 -0.00208 -0.00000 0.00000 -0.00000 -0.94248 D12 2.22110 -0.00137 -0.00019 0.00109 0.00090 2.22200 D13 2.36186 -0.00090 -0.00106 0.00741 0.00636 2.36821 D14 -0.75776 -0.00019 -0.00125 0.00851 0.00726 -0.75050 D15 3.13992 0.00040 -0.00005 -0.00012 -0.00016 3.13976 D16 -0.04659 0.00042 -0.00118 0.00092 -0.00026 -0.04685 D17 -0.02436 -0.00034 0.00014 -0.00124 -0.00109 -0.02545 D18 3.07232 -0.00031 -0.00099 -0.00020 -0.00119 3.07113 D19 3.12673 -0.00036 0.00006 -0.00021 -0.00015 3.12659 D20 -0.03293 -0.00041 0.00005 -0.00026 -0.00021 -0.03314 D21 0.00670 0.00034 -0.00013 0.00087 0.00074 0.00743 D22 3.13021 0.00029 -0.00015 0.00083 0.00068 3.13090 D23 0.01980 0.00014 -0.00013 0.00089 0.00076 0.02055 D24 3.14055 0.00009 -0.00020 0.00059 0.00039 3.14094 D25 -3.07833 0.00011 0.00093 -0.00009 0.00085 -3.07748 D26 0.04242 0.00006 0.00087 -0.00039 0.00048 0.04290 D27 -2.80732 -0.00002 -0.00262 0.00344 0.00082 -2.80650 D28 -0.71331 -0.00002 -0.00283 0.00377 0.00093 -0.71238 D29 1.36210 -0.00002 -0.00265 0.00329 0.00064 1.36275 D30 0.28829 0.00001 -0.00377 0.00449 0.00073 0.28902 D31 2.38231 0.00001 -0.00398 0.00482 0.00084 2.38315 D32 -1.82547 0.00001 -0.00380 0.00435 0.00055 -1.82491 D33 0.00291 0.00006 0.00011 -0.00015 -0.00004 0.00287 D34 3.13385 -0.00003 0.00000 -0.00016 -0.00015 3.13369 D35 -3.11764 0.00012 0.00018 0.00015 0.00034 -3.11730 D36 0.01330 0.00003 0.00007 0.00015 0.00022 0.01352 D37 -0.02129 -0.00007 -0.00010 -0.00026 -0.00036 -0.02164 D38 3.13657 -0.00011 0.00001 -0.00026 -0.00024 3.13633 D39 3.13100 0.00002 0.00001 -0.00025 -0.00024 3.13076 D40 0.00567 -0.00002 0.00012 -0.00025 -0.00013 0.00554 D41 0.01663 -0.00013 0.00011 -0.00010 0.00001 0.01664 D42 -3.10669 -0.00008 0.00012 -0.00006 0.00006 -3.10662 D43 -3.14113 -0.00009 0.00000 -0.00010 -0.00010 -3.14122 D44 0.01874 -0.00004 0.00001 -0.00006 -0.00004 0.01870 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.033438 0.001800 NO RMS Displacement 0.007166 0.001200 NO Predicted change in Energy=-1.096844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492625 0.349567 0.459329 2 7 0 0.346438 -0.626405 0.942696 3 6 0 1.356669 -0.468172 1.935380 4 6 0 2.366186 0.502058 1.830685 5 6 0 3.303251 0.567371 2.866178 6 6 0 3.271373 -0.297902 3.951396 7 6 0 2.281664 -1.271233 4.024757 8 6 0 1.325943 -1.343928 3.022731 9 1 0 0.529184 -2.077167 3.083786 10 1 0 2.243255 -1.958541 4.861062 11 1 0 4.020886 -0.218707 4.729610 12 1 0 4.090371 1.310412 2.801493 13 6 0 2.502599 1.412849 0.641693 14 1 0 3.507719 1.834388 0.600039 15 1 0 2.320727 0.873213 -0.291181 16 1 0 1.776803 2.226525 0.683234 17 8 0 -0.463348 1.504962 0.837941 18 6 0 -1.469362 -0.118868 -0.604805 19 1 0 -2.457209 0.274480 -0.366781 20 1 0 -1.167442 0.303777 -1.565453 21 1 0 -1.524720 -1.204117 -0.705373 22 1 0 0.138731 -1.574564 0.670434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374842 0.000000 3 C 2.503460 1.425140 0.000000 4 C 3.174377 2.478172 1.404077 0.000000 5 C 4.499893 3.723926 2.393307 1.398071 0.000000 6 C 5.175077 4.208970 2.785570 2.440638 1.388312 7 C 4.799578 3.695944 2.421987 2.822350 2.401335 8 C 3.570175 2.408488 1.396505 2.431202 2.754509 9 H 3.717648 2.592754 2.142996 3.405472 3.838799 10 H 5.673416 4.552591 3.401007 3.905489 3.388714 11 H 6.239392 5.292306 3.868851 3.414865 2.145996 12 H 5.235724 4.606888 3.374410 2.137456 1.084367 13 C 3.183581 2.982983 2.554412 1.503945 2.510818 14 H 4.269338 4.020773 3.422270 2.143056 2.604328 15 H 2.958449 2.769319 2.772418 2.154563 3.320815 16 H 2.953542 3.201949 3.000963 2.153556 3.138165 17 O 1.216199 2.282422 2.900016 3.161901 4.379508 18 C 1.518495 2.439156 3.815888 4.585694 5.941084 19 H 2.132530 3.222849 4.516319 5.305260 6.612163 20 H 2.134764 3.073741 4.384390 4.905058 6.300471 21 H 2.199020 2.559515 3.977134 4.947906 6.261266 22 H 2.036040 1.008105 2.075468 3.258849 4.407195 6 7 8 9 10 6 C 0.000000 7 C 1.390064 0.000000 8 C 2.396098 1.386630 0.000000 9 H 3.382030 2.146192 1.084524 0.000000 10 H 2.154586 1.083177 2.144451 2.472007 0.000000 11 H 1.083355 2.151632 3.382643 4.284226 2.490838 12 H 2.140025 3.381225 3.838819 4.923152 4.282489 13 C 3.804184 4.324145 3.828012 4.694506 5.407088 14 H 3.979210 4.782968 4.553161 5.508260 5.843072 15 H 4.502744 4.819492 4.109420 4.827502 5.879664 16 H 4.391737 4.863638 4.292396 5.083401 5.931830 17 O 5.185755 5.039657 4.011365 4.342878 5.958780 18 C 6.577658 6.068854 4.740625 4.629776 6.858835 19 H 7.196591 6.643173 5.331067 5.133731 7.376387 20 H 7.106386 6.754809 5.475704 5.492072 7.619123 21 H 6.746053 6.071836 4.695167 4.397552 6.764022 22 H 4.712539 3.991949 2.644990 2.495863 4.705085 11 12 13 14 15 11 H 0.000000 12 H 2.461842 0.000000 13 C 4.655989 2.682583 0.000000 14 H 4.640247 2.336757 1.090732 0.000000 15 H 5.412132 3.589905 1.092950 1.768355 0.000000 16 H 5.233376 3.267856 1.091135 1.776729 1.754079 17 O 6.182595 4.962836 2.973859 3.991803 3.070032 18 C 7.655637 6.675053 4.435807 5.480711 3.930313 19 H 8.257248 7.347239 5.187735 6.240867 4.815897 20 H 8.174323 6.908555 4.423882 5.374873 3.757040 21 H 7.827121 7.081682 4.988226 6.021799 4.390253 22 H 5.778096 5.336662 3.809637 4.793328 3.417225 16 17 18 19 20 16 H 0.000000 17 O 2.358572 0.000000 18 C 4.206839 2.393826 0.000000 19 H 4.779107 2.634563 1.089596 0.000000 20 H 4.173983 2.777570 1.092075 1.761014 0.000000 21 H 4.959596 3.293545 1.091304 1.780570 1.772323 22 H 4.139049 3.142299 2.516197 3.351669 3.198975 21 22 21 H 0.000000 22 H 2.190239 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3039111 0.7532271 0.6173678 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0850336110 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.00D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.50D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.002587 0.000718 -0.002814 Rot= 1.000000 0.000274 0.000232 0.000321 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726378275 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001430289 -0.000535420 0.001633580 2 7 0.002954555 0.000036322 -0.003009448 3 6 -0.002647000 0.001793121 0.002415395 4 6 0.001169285 -0.001342812 -0.000999352 5 6 0.000009613 -0.000003261 -0.000007980 6 6 -0.000003592 -0.000004756 0.000003524 7 6 0.000004423 0.000011866 0.000007854 8 6 -0.000032722 0.000000994 -0.000025078 9 1 0.000004770 -0.000002875 0.000009065 10 1 0.000000762 -0.000001709 -0.000003305 11 1 0.000001551 0.000001978 -0.000001585 12 1 0.000000777 -0.000000266 0.000002188 13 6 -0.000016254 -0.000025523 0.000012211 14 1 0.000011330 0.000007162 -0.000001608 15 1 0.000019027 0.000012988 -0.000005598 16 1 0.000009825 -0.000002571 -0.000007796 17 8 -0.000055669 0.000010097 -0.000025670 18 6 0.000018544 -0.000036671 0.000047401 19 1 0.000010030 0.000022640 -0.000021431 20 1 -0.000012243 0.000011996 0.000006336 21 1 -0.000032546 0.000013050 -0.000038372 22 1 0.000015822 0.000033651 0.000009669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009448 RMS 0.000807458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002110211 RMS 0.000311787 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 35 out of 41 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= -4.34D-07 DEPred=-1.10D-06 R= 3.96D-01 Trust test= 3.96D-01 RLast= 5.45D-02 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00019 0.00160 0.00374 0.01657 0.01782 Eigenvalues --- 0.01917 0.02005 0.02130 0.02208 0.02280 Eigenvalues --- 0.02463 0.02515 0.02680 0.04407 0.05682 Eigenvalues --- 0.06005 0.06237 0.06670 0.11489 0.12257 Eigenvalues --- 0.13826 0.14367 0.14789 0.15041 0.15374 Eigenvalues --- 0.15641 0.15874 0.15941 0.16378 0.19741 Eigenvalues --- 0.20598 0.21451 0.22293 0.22516 0.23250 Eigenvalues --- 0.25174 0.26326 0.31162 0.32599 0.33106 Eigenvalues --- 0.34135 0.34228 0.34596 0.34705 0.35094 Eigenvalues --- 0.35470 0.35566 0.35627 0.36055 0.36428 Eigenvalues --- 0.37735 0.42858 0.43740 0.46128 0.46976 Eigenvalues --- 0.47668 0.48109 0.49874 0.882491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.00911528D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.48668 0.56651 0.03836 -0.09155 Iteration 1 RMS(Cart)= 0.00356604 RMS(Int)= 0.00001552 Iteration 2 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59808 -0.00001 -0.00006 -0.00006 -0.00012 2.59796 R2 2.29828 0.00000 0.00009 -0.00006 0.00003 2.29831 R3 2.86954 0.00001 0.00005 -0.00004 0.00001 2.86955 R4 2.69313 -0.00002 -0.00012 0.00011 -0.00000 2.69312 R5 1.90504 -0.00004 -0.00007 0.00002 -0.00005 1.90499 R6 2.65332 0.00001 0.00001 -0.00003 -0.00002 2.65330 R7 2.63901 -0.00001 -0.00011 0.00009 -0.00001 2.63900 R8 2.64197 0.00001 -0.00004 0.00005 0.00001 2.64198 R9 2.84204 -0.00000 0.00015 -0.00015 0.00000 2.84205 R10 2.62353 -0.00000 0.00004 -0.00004 0.00000 2.62353 R11 2.04916 0.00000 -0.00002 0.00001 -0.00000 2.04915 R12 2.62684 -0.00001 0.00001 -0.00002 -0.00001 2.62683 R13 2.04725 0.00000 0.00001 -0.00001 0.00000 2.04725 R14 2.62035 0.00000 0.00004 -0.00003 0.00001 2.62036 R15 2.04691 -0.00000 -0.00002 0.00002 -0.00000 2.04691 R16 2.04945 -0.00000 0.00003 -0.00004 -0.00001 2.04945 R17 2.06119 0.00001 -0.00002 0.00005 0.00003 2.06121 R18 2.06538 -0.00000 0.00004 -0.00001 0.00003 2.06541 R19 2.06195 -0.00001 0.00001 -0.00004 -0.00003 2.06192 R20 2.05904 -0.00001 -0.00013 -0.00000 -0.00013 2.05891 R21 2.06372 -0.00000 0.00013 -0.00001 0.00012 2.06384 R22 2.06227 -0.00001 -0.00000 -0.00000 -0.00000 2.06226 A1 2.15346 0.00003 -0.00004 0.00016 0.00012 2.15357 A2 2.00419 0.00007 0.00044 -0.00024 0.00020 2.00439 A3 2.12552 -0.00010 -0.00040 0.00009 -0.00032 2.12520 A4 2.21267 -0.00005 -0.00073 0.00082 0.00009 2.21276 A5 2.03417 -0.00015 0.00043 -0.00036 0.00006 2.03423 A6 2.02484 0.00004 0.00052 -0.00051 0.00001 2.02484 A7 2.13465 0.00005 -0.00048 0.00059 0.00011 2.13476 A8 2.04556 -0.00006 0.00035 -0.00047 -0.00013 2.04543 A9 2.10274 -0.00001 0.00014 -0.00012 0.00003 2.10277 A10 2.04762 -0.00000 0.00004 -0.00006 -0.00002 2.04761 A11 2.14437 0.00005 -0.00037 0.00040 0.00003 2.14441 A12 2.09032 -0.00004 0.00036 -0.00039 -0.00003 2.09029 A13 2.13466 0.00000 -0.00014 0.00014 0.00001 2.13466 A14 2.06503 0.00000 0.00013 -0.00013 0.00000 2.06503 A15 2.08331 -0.00001 0.00001 -0.00002 -0.00001 2.08330 A16 2.08749 -0.00001 0.00007 -0.00007 -0.00000 2.08749 A17 2.09447 -0.00000 0.00001 -0.00002 -0.00001 2.09446 A18 2.10117 0.00000 -0.00007 0.00008 0.00001 2.10118 A19 2.08209 0.00000 0.00006 -0.00006 0.00000 2.08209 A20 2.10632 0.00000 -0.00009 0.00009 -0.00001 2.10632 A21 2.09466 -0.00000 0.00003 -0.00002 0.00000 2.09466 A22 2.11136 0.00001 -0.00016 0.00015 -0.00001 2.11135 A23 2.07599 0.00001 0.00008 -0.00004 0.00003 2.07603 A24 2.09569 -0.00001 0.00009 -0.00011 -0.00002 2.09567 A25 1.92605 -0.00001 0.00019 -0.00024 -0.00005 1.92600 A26 1.93980 0.00002 -0.00012 0.00017 0.00005 1.93985 A27 1.94032 0.00001 -0.00021 0.00032 0.00011 1.94043 A28 1.88764 -0.00001 -0.00006 -0.00011 -0.00017 1.88747 A29 1.90310 -0.00001 -0.00004 -0.00005 -0.00009 1.90301 A30 1.86502 -0.00001 0.00024 -0.00009 0.00014 1.86517 A31 1.89516 -0.00001 -0.00002 -0.00007 -0.00009 1.89508 A32 1.89571 -0.00002 -0.00049 0.00031 -0.00019 1.89552 A33 1.98666 0.00009 0.00073 -0.00027 0.00046 1.98713 A34 1.87874 -0.00002 -0.00021 0.00005 -0.00016 1.87857 A35 1.91043 -0.00002 0.00038 -0.00009 0.00029 1.91072 A36 1.89423 -0.00002 -0.00044 0.00009 -0.00035 1.89388 D1 0.00327 0.00056 0.00016 -0.00132 -0.00116 0.00211 D2 2.97497 -0.00059 0.00177 -0.00173 0.00004 2.97501 D3 3.13787 0.00056 -0.00132 -0.00057 -0.00189 3.13598 D4 -0.17361 -0.00059 0.00029 -0.00098 -0.00069 -0.17430 D5 2.34096 0.00003 0.01183 -0.00045 0.01138 2.35234 D6 -1.90389 -0.00002 0.01130 -0.00026 0.01104 -1.89285 D7 0.20836 0.00000 0.01087 -0.00010 0.01076 0.21912 D8 -0.80750 0.00003 0.01038 0.00029 0.01067 -0.79683 D9 1.23084 -0.00002 0.00985 0.00048 0.01032 1.24116 D10 -2.94009 -0.00000 0.00941 0.00063 0.01005 -2.93005 D11 -0.94248 -0.00211 0.00000 0.00000 -0.00000 -0.94248 D12 2.22200 -0.00141 -0.00042 0.00012 -0.00030 2.22170 D13 2.36821 -0.00095 -0.00159 0.00040 -0.00120 2.36701 D14 -0.75050 -0.00025 -0.00202 0.00052 -0.00150 -0.75200 D15 3.13976 0.00040 0.00029 -0.00039 -0.00011 3.13965 D16 -0.04685 0.00041 0.00115 -0.00152 -0.00038 -0.04722 D17 -0.02545 -0.00033 0.00073 -0.00052 0.00020 -0.02525 D18 3.07113 -0.00031 0.00158 -0.00165 -0.00007 3.07106 D19 3.12659 -0.00035 -0.00010 0.00023 0.00012 3.12671 D20 -0.03314 -0.00040 0.00003 0.00008 0.00011 -0.03303 D21 0.00743 0.00034 -0.00051 0.00033 -0.00017 0.00726 D22 3.13090 0.00028 -0.00038 0.00019 -0.00019 3.13071 D23 0.02055 0.00013 -0.00041 0.00029 -0.00012 0.02043 D24 3.14094 0.00008 -0.00008 0.00004 -0.00003 3.14091 D25 -3.07748 0.00011 -0.00122 0.00136 0.00014 -3.07734 D26 0.04290 0.00007 -0.00089 0.00112 0.00023 0.04313 D27 -2.80650 -0.00001 -0.00369 0.00035 -0.00334 -2.80985 D28 -0.71238 -0.00002 -0.00371 0.00016 -0.00355 -0.71593 D29 1.36275 -0.00001 -0.00363 0.00037 -0.00326 1.35948 D30 0.28902 0.00000 -0.00282 -0.00080 -0.00362 0.28540 D31 2.38315 -0.00001 -0.00284 -0.00099 -0.00383 2.37932 D32 -1.82491 0.00001 -0.00276 -0.00078 -0.00354 -1.82846 D33 0.00287 0.00007 -0.00015 0.00015 0.00000 0.00287 D34 3.13369 -0.00002 0.00008 -0.00005 0.00003 3.13372 D35 -3.11730 0.00012 -0.00048 0.00040 -0.00009 -3.11739 D36 0.01352 0.00003 -0.00026 0.00019 -0.00006 0.01346 D37 -0.02164 -0.00007 0.00039 -0.00035 0.00004 -0.02161 D38 3.13633 -0.00011 0.00027 -0.00026 0.00001 3.13634 D39 3.13076 0.00002 0.00016 -0.00015 0.00001 3.13077 D40 0.00554 -0.00002 0.00004 -0.00005 -0.00001 0.00554 D41 0.01664 -0.00013 -0.00007 0.00011 0.00005 0.01668 D42 -3.10662 -0.00008 -0.00019 0.00026 0.00007 -3.10656 D43 -3.14122 -0.00009 0.00005 0.00002 0.00007 -3.14115 D44 0.01870 -0.00004 -0.00008 0.00017 0.00009 0.01879 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.016358 0.001800 NO RMS Displacement 0.003566 0.001200 NO Predicted change in Energy=-3.725746D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493734 0.349128 0.460722 2 7 0 0.345937 -0.626599 0.943351 3 6 0 1.356655 -0.468370 1.935538 4 6 0 2.365841 0.502181 1.830758 5 6 0 3.303296 0.567407 2.865910 6 6 0 3.272009 -0.298150 3.950922 7 6 0 2.282524 -1.271689 4.024418 8 6 0 1.326450 -1.344347 3.022716 9 1 0 0.529836 -2.077722 3.083943 10 1 0 2.244572 -1.959207 4.860570 11 1 0 4.021800 -0.218985 4.728872 12 1 0 4.090199 1.310668 2.801158 13 6 0 2.501759 1.413198 0.641880 14 1 0 3.505737 1.837660 0.602050 15 1 0 2.323397 0.872889 -0.291301 16 1 0 1.773606 2.224822 0.681906 17 8 0 -0.465610 1.504217 0.840403 18 6 0 -1.469217 -0.118542 -0.604904 19 1 0 -2.455166 0.283136 -0.373328 20 1 0 -1.160252 0.296827 -1.566557 21 1 0 -1.531702 -1.203872 -0.700274 22 1 0 0.139153 -1.574649 0.670099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374781 0.000000 3 C 2.503462 1.425139 0.000000 4 C 3.174523 2.478235 1.404067 0.000000 5 C 4.500001 3.723957 2.393290 1.398075 0.000000 6 C 5.175064 4.208950 2.785557 2.440648 1.388315 7 C 4.799436 3.695874 2.421978 2.822357 2.401331 8 C 3.569978 2.408387 1.396497 2.431206 2.754507 9 H 3.717336 2.592626 2.143007 3.405479 3.838792 10 H 5.673217 4.552500 3.401000 3.905495 3.388708 11 H 6.239383 5.292285 3.868838 3.414871 2.145993 12 H 5.235899 4.606946 3.374395 2.137461 1.084365 13 C 3.184029 2.983157 2.554430 1.503947 2.510803 14 H 4.269833 4.021616 3.422648 2.143033 2.603764 15 H 2.962447 2.771855 2.773513 2.154614 3.319864 16 H 2.950928 3.199561 2.999787 2.153624 3.139562 17 O 1.216215 2.282451 2.900184 3.162593 4.380062 18 C 1.518500 2.439262 3.815989 4.585348 5.940871 19 H 2.132419 3.226056 4.519469 5.305477 6.613120 20 H 2.134676 3.069358 4.380070 4.900740 6.296287 21 H 2.199340 2.561303 3.978827 4.950513 6.263569 22 H 2.036002 1.008080 2.075451 3.258603 4.407016 6 7 8 9 10 6 C 0.000000 7 C 1.390058 0.000000 8 C 2.396099 1.386637 0.000000 9 H 3.382018 2.146182 1.084520 0.000000 10 H 2.154576 1.083176 2.144459 2.471997 0.000000 11 H 1.083356 2.151632 3.382649 4.284216 2.490835 12 H 2.140020 3.381216 3.838815 4.923143 4.282476 13 C 3.804176 4.324147 3.828026 4.694536 5.407088 14 H 3.978851 4.782980 4.553469 5.508720 5.843092 15 H 4.501960 4.819368 4.110078 4.828585 5.879519 16 H 4.392842 4.863843 4.291655 5.082187 5.932043 17 O 5.185909 5.039429 4.011020 4.342197 5.958366 18 C 6.577768 6.069261 4.741095 4.630571 6.859423 19 H 7.199831 6.648561 5.336894 5.141655 7.383043 20 H 7.102218 6.750700 5.471614 5.488354 7.615147 21 H 6.747562 6.072530 4.695681 4.397027 6.764152 22 H 4.712540 3.992152 2.645283 2.496468 4.705392 11 12 13 14 15 11 H 0.000000 12 H 2.461828 0.000000 13 C 4.655969 2.682562 0.000000 14 H 4.639694 2.335678 1.090746 0.000000 15 H 5.410997 3.588390 1.092966 1.768272 0.000000 16 H 5.234931 3.270094 1.091119 1.776669 1.754173 17 O 6.182755 4.963609 2.975394 3.992442 3.075368 18 C 7.655751 6.674654 4.435013 5.480295 3.932582 19 H 8.260487 7.346767 5.184475 6.237008 4.815516 20 H 8.170198 6.904494 4.419706 5.371078 3.754189 21 H 7.828602 7.084399 4.991917 6.026836 4.397952 22 H 5.778097 5.336407 3.809191 4.793994 3.418429 16 17 18 19 20 16 H 0.000000 17 O 2.357642 0.000000 18 C 4.202753 2.393635 0.000000 19 H 4.771390 2.631067 1.089526 0.000000 20 H 4.168965 2.780966 1.092138 1.760904 0.000000 21 H 4.958973 3.293020 1.091302 1.780694 1.772151 22 H 4.136128 3.142318 2.516493 3.357171 3.192727 21 22 21 H 0.000000 22 H 2.192522 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3039139 0.7531371 0.6173908 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0761032570 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.01D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.50D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.001100 0.000032 0.001030 Rot= 1.000000 -0.000137 -0.000103 -0.000127 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(RB3LYP) = -479.726378627 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001478706 -0.000504089 0.001596064 2 7 0.002971831 0.000049569 -0.003039578 3 6 -0.002683941 0.001790045 0.002455434 4 6 0.001193557 -0.001352631 -0.001009688 5 6 0.000001427 0.000003780 -0.000006196 6 6 -0.000004414 -0.000006771 0.000003165 7 6 0.000008336 0.000006673 0.000007176 8 6 -0.000012152 0.000002377 -0.000014084 9 1 0.000003485 -0.000001512 0.000003434 10 1 -0.000000818 -0.000000854 -0.000001371 11 1 0.000001001 0.000001900 -0.000001157 12 1 0.000000594 -0.000000916 0.000001396 13 6 0.000002399 -0.000009064 0.000015334 14 1 0.000000384 0.000000170 -0.000004006 15 1 -0.000001396 0.000002174 -0.000005650 16 1 -0.000003136 0.000001315 -0.000001388 17 8 -0.000004276 0.000007644 0.000000052 18 6 0.000017365 0.000004016 0.000007841 19 1 -0.000001671 0.000000399 -0.000001276 20 1 -0.000004427 -0.000002095 0.000000559 21 1 -0.000006973 -0.000001310 -0.000002883 22 1 0.000001533 0.000009180 -0.000003179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003039578 RMS 0.000814394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002094561 RMS 0.000308805 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 35 out of 41 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= -3.53D-07 DEPred=-3.73D-07 R= 9.47D-01 Trust test= 9.47D-01 RLast= 2.78D-02 DXMaxT set to 1.70D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00020 0.00190 0.00368 0.01643 0.01777 Eigenvalues --- 0.01916 0.02025 0.02134 0.02210 0.02280 Eigenvalues --- 0.02462 0.02523 0.02683 0.04364 0.05668 Eigenvalues --- 0.06011 0.06277 0.06653 0.11493 0.12263 Eigenvalues --- 0.13735 0.14284 0.14750 0.15026 0.15341 Eigenvalues --- 0.15618 0.15900 0.15972 0.16379 0.19804 Eigenvalues --- 0.20569 0.21470 0.22296 0.22508 0.23220 Eigenvalues --- 0.25108 0.26399 0.31209 0.32639 0.33109 Eigenvalues --- 0.34140 0.34237 0.34599 0.34702 0.35110 Eigenvalues --- 0.35470 0.35562 0.35628 0.35839 0.36358 Eigenvalues --- 0.37703 0.42868 0.43787 0.46113 0.46963 Eigenvalues --- 0.47628 0.48132 0.50060 0.882751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.48557897D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08708 -0.13665 0.06371 -0.01042 -0.00373 Iteration 1 RMS(Cart)= 0.00149159 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59796 -0.00001 -0.00002 -0.00001 -0.00003 2.59793 R2 2.29831 0.00001 0.00001 0.00000 0.00001 2.29832 R3 2.86955 -0.00001 0.00000 -0.00003 -0.00003 2.86952 R4 2.69312 -0.00001 -0.00003 0.00000 -0.00002 2.69310 R5 1.90499 -0.00001 -0.00001 -0.00000 -0.00002 1.90498 R6 2.65330 -0.00000 -0.00001 -0.00000 -0.00001 2.65329 R7 2.63900 -0.00000 -0.00001 -0.00001 -0.00002 2.63898 R8 2.64198 -0.00000 -0.00000 -0.00001 -0.00001 2.64197 R9 2.84205 -0.00001 0.00002 -0.00005 -0.00003 2.84202 R10 2.62353 0.00000 -0.00000 0.00001 0.00001 2.62355 R11 2.04915 -0.00000 -0.00000 0.00000 -0.00000 2.04915 R12 2.62683 -0.00001 0.00001 -0.00001 -0.00001 2.62682 R13 2.04725 -0.00000 0.00000 -0.00000 0.00000 2.04725 R14 2.62036 0.00001 -0.00000 0.00002 0.00002 2.62038 R15 2.04691 -0.00000 -0.00000 0.00000 -0.00000 2.04691 R16 2.04945 -0.00000 0.00000 -0.00001 -0.00000 2.04944 R17 2.06121 0.00000 0.00000 -0.00000 0.00000 2.06121 R18 2.06541 0.00000 -0.00001 0.00002 0.00001 2.06541 R19 2.06192 0.00000 0.00001 0.00001 0.00001 2.06193 R20 2.05891 0.00000 -0.00006 0.00001 -0.00005 2.05886 R21 2.06384 -0.00000 0.00005 -0.00001 0.00004 2.06388 R22 2.06226 0.00000 0.00000 0.00001 0.00002 2.06228 A1 2.15357 0.00000 -0.00000 0.00000 -0.00000 2.15357 A2 2.00439 0.00000 0.00006 -0.00008 -0.00002 2.00436 A3 2.12520 -0.00001 -0.00005 0.00008 0.00002 2.12522 A4 2.21276 -0.00006 -0.00009 0.00000 -0.00009 2.21267 A5 2.03423 -0.00015 0.00008 -0.00005 0.00004 2.03427 A6 2.02484 0.00005 0.00007 0.00005 0.00011 2.02496 A7 2.13476 -0.00001 -0.00004 0.00000 -0.00004 2.13472 A8 2.04543 0.00000 0.00003 -0.00000 0.00002 2.04546 A9 2.10277 -0.00001 0.00001 -0.00000 0.00001 2.10278 A10 2.04761 0.00001 0.00001 -0.00000 0.00001 2.04761 A11 2.14441 -0.00000 -0.00003 0.00001 -0.00002 2.14439 A12 2.09029 -0.00000 0.00002 -0.00001 0.00001 2.09030 A13 2.13466 -0.00000 -0.00002 0.00000 -0.00002 2.13465 A14 2.06503 0.00000 0.00002 0.00001 0.00002 2.06506 A15 2.08330 -0.00000 0.00000 -0.00001 -0.00001 2.08329 A16 2.08749 -0.00000 0.00001 -0.00000 0.00001 2.08750 A17 2.09446 -0.00000 0.00000 -0.00002 -0.00001 2.09445 A18 2.10118 0.00000 -0.00001 0.00002 0.00001 2.10119 A19 2.08209 0.00000 0.00001 -0.00001 0.00000 2.08209 A20 2.10632 0.00000 -0.00001 0.00002 0.00001 2.10633 A21 2.09466 -0.00000 0.00001 -0.00002 -0.00001 2.09465 A22 2.11135 0.00000 -0.00002 0.00001 -0.00001 2.11133 A23 2.07603 0.00000 0.00001 0.00003 0.00004 2.07606 A24 2.09567 -0.00001 0.00001 -0.00003 -0.00002 2.09565 A25 1.92600 0.00000 0.00001 0.00001 0.00003 1.92602 A26 1.93985 0.00001 0.00000 0.00005 0.00005 1.93990 A27 1.94043 -0.00000 -0.00001 -0.00001 -0.00002 1.94041 A28 1.88747 -0.00000 -0.00001 -0.00002 -0.00003 1.88744 A29 1.90301 -0.00000 -0.00002 0.00002 -0.00000 1.90300 A30 1.86517 -0.00000 0.00002 -0.00006 -0.00003 1.86513 A31 1.89508 -0.00000 -0.00000 -0.00000 -0.00001 1.89507 A32 1.89552 0.00000 -0.00006 0.00014 0.00008 1.89561 A33 1.98713 0.00001 0.00011 -0.00012 -0.00001 1.98711 A34 1.87857 -0.00000 -0.00001 0.00005 0.00004 1.87862 A35 1.91072 -0.00000 0.00012 -0.00008 0.00004 1.91076 A36 1.89388 -0.00000 -0.00015 0.00001 -0.00014 1.89374 D1 0.00211 0.00057 -0.00033 0.00002 -0.00032 0.00179 D2 2.97501 -0.00057 0.00010 0.00006 0.00016 2.97517 D3 3.13598 0.00057 -0.00070 0.00011 -0.00059 3.13539 D4 -0.17430 -0.00057 -0.00027 0.00015 -0.00012 -0.17441 D5 2.35234 0.00000 0.00491 -0.00015 0.00476 2.35710 D6 -1.89285 -0.00000 0.00486 -0.00001 0.00485 -1.88800 D7 0.21912 0.00000 0.00469 0.00004 0.00472 0.22385 D8 -0.79683 0.00000 0.00455 -0.00005 0.00450 -0.79234 D9 1.24116 -0.00000 0.00450 0.00009 0.00459 1.24575 D10 -2.93005 0.00000 0.00433 0.00013 0.00446 -2.92559 D11 -0.94248 -0.00209 0.00000 0.00000 -0.00000 -0.94248 D12 2.22170 -0.00139 -0.00005 -0.00003 -0.00008 2.22161 D13 2.36701 -0.00094 -0.00043 -0.00003 -0.00046 2.36655 D14 -0.75200 -0.00023 -0.00048 -0.00006 -0.00055 -0.75255 D15 3.13965 0.00041 -0.00001 -0.00003 -0.00005 3.13960 D16 -0.04722 0.00043 0.00004 -0.00005 -0.00001 -0.04723 D17 -0.02525 -0.00032 0.00004 -0.00000 0.00004 -0.02521 D18 3.07106 -0.00030 0.00009 -0.00002 0.00008 3.07114 D19 3.12671 -0.00036 0.00003 0.00005 0.00008 3.12679 D20 -0.03303 -0.00041 0.00002 0.00006 0.00008 -0.03295 D21 0.00726 0.00033 -0.00002 0.00002 -0.00001 0.00726 D22 3.13071 0.00029 -0.00003 0.00003 0.00000 3.13071 D23 0.02043 0.00013 -0.00003 -0.00001 -0.00004 0.02039 D24 3.14091 0.00008 -0.00001 -0.00001 -0.00002 3.14089 D25 -3.07734 0.00011 -0.00008 -0.00000 -0.00008 -3.07742 D26 0.04313 0.00006 -0.00006 0.00001 -0.00005 0.04308 D27 -2.80985 -0.00001 0.00029 0.00001 0.00029 -2.80955 D28 -0.71593 -0.00001 0.00029 0.00002 0.00031 -0.71562 D29 1.35948 -0.00001 0.00031 -0.00002 0.00029 1.35977 D30 0.28540 0.00001 0.00034 -0.00001 0.00033 0.28573 D31 2.37932 0.00001 0.00034 0.00001 0.00035 2.37967 D32 -1.82846 0.00001 0.00036 -0.00003 0.00033 -1.82813 D33 0.00287 0.00007 0.00000 0.00001 0.00001 0.00288 D34 3.13372 -0.00002 0.00001 0.00001 0.00002 3.13374 D35 -3.11739 0.00011 -0.00002 0.00001 -0.00001 -3.11740 D36 0.01346 0.00002 -0.00001 0.00001 -0.00001 0.01345 D37 -0.02161 -0.00007 0.00002 0.00001 0.00002 -0.02159 D38 3.13634 -0.00011 -0.00000 -0.00001 -0.00001 3.13633 D39 3.13077 0.00002 0.00001 0.00000 0.00001 3.13078 D40 0.00554 -0.00002 -0.00001 -0.00001 -0.00002 0.00552 D41 0.01668 -0.00013 -0.00000 -0.00002 -0.00003 0.01666 D42 -3.10656 -0.00008 0.00000 -0.00003 -0.00003 -3.10659 D43 -3.14115 -0.00009 0.00001 -0.00001 0.00000 -3.14115 D44 0.01879 -0.00004 0.00002 -0.00002 -0.00000 0.01879 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006969 0.001800 NO RMS Displacement 0.001492 0.001200 NO Predicted change in Energy=-2.046291D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493965 0.348975 0.461197 2 7 0 0.345862 -0.626765 0.943481 3 6 0 1.356663 -0.468539 1.935566 4 6 0 2.365652 0.502208 1.830790 5 6 0 3.303210 0.567498 2.865838 6 6 0 3.272164 -0.298164 3.950780 7 6 0 2.282850 -1.271870 4.024289 8 6 0 1.326697 -1.344618 3.022656 9 1 0 0.530238 -2.078157 3.083903 10 1 0 2.245090 -1.959474 4.860378 11 1 0 4.022016 -0.218930 4.728663 12 1 0 4.089983 1.310898 2.801094 13 6 0 2.501218 1.413397 0.642023 14 1 0 3.505196 1.837839 0.601909 15 1 0 2.322522 0.873291 -0.291216 16 1 0 1.773097 2.225040 0.682428 17 8 0 -0.466117 1.503914 0.841372 18 6 0 -1.468981 -0.118396 -0.604964 19 1 0 -2.454089 0.286824 -0.376113 20 1 0 -1.157094 0.293537 -1.567176 21 1 0 -1.534539 -1.203776 -0.697763 22 1 0 0.139417 -1.574732 0.669719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374764 0.000000 3 C 2.503381 1.425127 0.000000 4 C 3.174378 2.478195 1.404061 0.000000 5 C 4.499843 3.723926 2.393288 1.398071 0.000000 6 C 5.174911 4.208927 2.785545 2.440639 1.388321 7 C 4.799319 3.695871 2.421968 2.822348 2.401336 8 C 3.569893 2.408385 1.396487 2.431201 2.754520 9 H 3.717330 2.592670 2.143017 3.405484 3.838804 10 H 5.673108 4.552500 3.400987 3.905485 3.388716 11 H 6.239221 5.292263 3.868825 3.414858 2.145989 12 H 5.235741 4.606919 3.374400 2.137471 1.084365 13 C 3.183836 2.983069 2.554398 1.503932 2.510794 14 H 4.269637 4.021484 3.422604 2.143039 2.603832 15 H 2.962032 2.771611 2.773437 2.154640 3.319977 16 H 2.950955 3.199678 2.999857 2.153603 3.139422 17 O 1.216221 2.282440 2.900062 3.162481 4.379859 18 C 1.518483 2.439217 3.815908 4.585025 5.940599 19 H 2.132378 3.227337 4.520648 5.305348 6.613283 20 H 2.134739 3.067447 4.378234 4.898924 6.294519 21 H 2.199322 2.561744 3.979201 4.951308 6.264222 22 H 2.036002 1.008071 2.075504 3.258510 4.407003 6 7 8 9 10 6 C 0.000000 7 C 1.390053 0.000000 8 C 2.396105 1.386647 0.000000 9 H 3.382012 2.146177 1.084517 0.000000 10 H 2.154577 1.083176 2.144462 2.471976 0.000000 11 H 1.083356 2.151633 3.382659 4.284213 2.490845 12 H 2.140020 3.381216 3.838828 4.923155 4.282478 13 C 3.804165 4.324126 3.827997 4.694517 5.407068 14 H 3.978913 4.783002 4.553450 5.508692 5.843117 15 H 4.502073 4.819427 4.110053 4.828535 5.879581 16 H 4.392708 4.863770 4.291666 5.082252 5.931964 17 O 5.185619 5.039123 4.010775 4.341992 5.958029 18 C 6.577657 6.069326 4.741208 4.630904 6.859581 19 H 7.200985 6.650689 5.339248 5.145002 7.385728 20 H 7.100441 6.748940 5.469856 5.486761 7.613433 21 H 6.747850 6.072468 4.695532 4.396458 6.763845 22 H 4.712652 3.992389 2.645543 2.496890 4.705689 11 12 13 14 15 11 H 0.000000 12 H 2.461812 0.000000 13 C 4.655958 2.682585 0.000000 14 H 4.639774 2.335820 1.090748 0.000000 15 H 5.411138 3.588565 1.092970 1.768260 0.000000 16 H 5.234754 3.269917 1.091127 1.776675 1.754160 17 O 6.182440 4.963447 2.975402 3.992515 3.075216 18 C 7.655634 6.674293 4.434394 5.479583 3.931587 19 H 8.261626 7.346308 5.182744 6.235002 4.813228 20 H 8.168439 6.902797 4.417906 5.369054 3.751255 21 H 7.828878 7.085254 4.993191 6.028225 4.399592 22 H 5.778218 5.336346 3.808909 4.793611 3.417918 16 17 18 19 20 16 H 0.000000 17 O 2.357831 0.000000 18 C 4.202397 2.393640 0.000000 19 H 4.769308 2.629755 1.089501 0.000000 20 H 4.168626 2.782726 1.092161 1.760929 0.000000 21 H 4.960057 3.292727 1.091311 1.780708 1.772086 22 H 4.136102 3.142324 2.516481 3.359379 3.189838 21 22 21 H 0.000000 22 H 2.193113 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3040026 0.7531569 0.6174362 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0831255731 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.01D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.50D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000276 0.000008 0.000326 Rot= 1.000000 -0.000058 -0.000028 -0.000055 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726378647 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001485050 -0.000492628 0.001587399 2 7 0.002971019 0.000060403 -0.003041821 3 6 -0.002685295 0.001784469 0.002458738 4 6 0.001198256 -0.001354637 -0.001008585 5 6 0.000000828 0.000001204 -0.000000641 6 6 -0.000001884 -0.000002208 0.000000914 7 6 0.000004275 0.000002266 0.000001072 8 6 -0.000002791 -0.000000633 -0.000002290 9 1 0.000001004 0.000000072 0.000000795 10 1 -0.000000272 -0.000000173 -0.000000399 11 1 0.000000722 0.000001022 -0.000000523 12 1 0.000000245 -0.000000320 0.000000060 13 6 0.000001361 -0.000001365 0.000003610 14 1 -0.000000530 0.000001125 -0.000001262 15 1 -0.000000222 0.000000020 -0.000000527 16 1 -0.000000348 0.000000884 -0.000000260 17 8 -0.000001026 0.000002032 0.000002019 18 6 0.000004417 0.000004878 -0.000002422 19 1 -0.000002507 -0.000001985 0.000001077 20 1 -0.000001465 -0.000001639 0.000001298 21 1 -0.000000578 -0.000001839 0.000002105 22 1 -0.000000157 -0.000000947 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041821 RMS 0.000814452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002094886 RMS 0.000308834 Search for a local minimum. Step number 7 out of a maximum of 112 on scan point 35 out of 41 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= -1.92D-08 DEPred=-2.05D-08 R= 9.40D-01 Trust test= 9.40D-01 RLast= 1.15D-02 DXMaxT set to 1.70D+00 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00021 0.00189 0.00374 0.01655 0.01763 Eigenvalues --- 0.01915 0.02031 0.02132 0.02211 0.02280 Eigenvalues --- 0.02461 0.02519 0.02688 0.04358 0.05679 Eigenvalues --- 0.06008 0.06235 0.06666 0.11563 0.12246 Eigenvalues --- 0.13752 0.14268 0.14622 0.15031 0.15324 Eigenvalues --- 0.15634 0.15900 0.15988 0.16390 0.19843 Eigenvalues --- 0.20512 0.21392 0.22290 0.22490 0.23218 Eigenvalues --- 0.25126 0.26368 0.31197 0.32629 0.33104 Eigenvalues --- 0.34139 0.34216 0.34592 0.34703 0.35103 Eigenvalues --- 0.35467 0.35566 0.35629 0.35819 0.36361 Eigenvalues --- 0.37638 0.42844 0.43835 0.46139 0.46958 Eigenvalues --- 0.47682 0.48106 0.50366 0.882711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.02360357D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 0.86074 0.12362 0.00277 0.01287 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00017873 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59793 0.00000 0.00000 -0.00000 0.00000 2.59793 R2 2.29832 0.00000 -0.00000 0.00000 0.00000 2.29833 R3 2.86952 -0.00000 0.00001 -0.00001 -0.00000 2.86951 R4 2.69310 0.00000 0.00000 0.00001 0.00001 2.69311 R5 1.90498 0.00000 0.00000 -0.00000 0.00000 1.90498 R6 2.65329 0.00000 0.00000 -0.00000 0.00000 2.65329 R7 2.63898 0.00000 0.00000 -0.00000 -0.00000 2.63898 R8 2.64197 0.00000 0.00000 -0.00000 0.00000 2.64197 R9 2.84202 -0.00000 0.00001 -0.00001 -0.00000 2.84202 R10 2.62355 -0.00000 -0.00000 0.00000 0.00000 2.62355 R11 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R12 2.62682 -0.00000 0.00000 -0.00001 -0.00000 2.62681 R13 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R14 2.62038 0.00000 -0.00000 0.00001 0.00000 2.62039 R15 2.04691 -0.00000 -0.00000 0.00000 -0.00000 2.04691 R16 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R17 2.06121 0.00000 -0.00000 0.00000 0.00000 2.06121 R18 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R19 2.06193 0.00000 -0.00000 0.00000 0.00000 2.06193 R20 2.05886 0.00000 0.00001 0.00001 0.00001 2.05887 R21 2.06388 -0.00000 -0.00000 -0.00001 -0.00001 2.06387 R22 2.06228 0.00000 -0.00000 0.00001 0.00000 2.06228 A1 2.15357 0.00000 0.00000 0.00000 0.00000 2.15357 A2 2.00436 -0.00000 0.00001 -0.00002 -0.00001 2.00436 A3 2.12522 0.00000 -0.00001 0.00002 0.00000 2.12523 A4 2.21267 -0.00005 0.00001 -0.00000 0.00001 2.21268 A5 2.03427 -0.00015 0.00000 -0.00000 -0.00000 2.03427 A6 2.02496 0.00004 -0.00001 0.00000 -0.00001 2.02495 A7 2.13472 0.00000 0.00000 -0.00000 0.00000 2.13473 A8 2.04546 -0.00000 -0.00000 -0.00000 -0.00000 2.04545 A9 2.10278 -0.00001 -0.00000 0.00000 0.00000 2.10279 A10 2.04761 0.00000 -0.00000 -0.00000 -0.00000 2.04761 A11 2.14439 0.00000 0.00000 0.00000 0.00001 2.14440 A12 2.09030 -0.00001 -0.00000 -0.00000 -0.00000 2.09030 A13 2.13465 0.00000 0.00000 0.00000 0.00000 2.13465 A14 2.06506 0.00000 -0.00000 0.00000 0.00000 2.06506 A15 2.08329 -0.00000 0.00000 -0.00000 -0.00000 2.08329 A16 2.08750 -0.00000 -0.00000 -0.00000 -0.00000 2.08750 A17 2.09445 0.00000 0.00000 -0.00001 -0.00001 2.09444 A18 2.10119 0.00000 -0.00000 0.00001 0.00001 2.10120 A19 2.08209 0.00000 -0.00000 0.00000 0.00000 2.08209 A20 2.10633 0.00000 -0.00000 0.00001 0.00001 2.10633 A21 2.09465 -0.00000 0.00000 -0.00001 -0.00001 2.09465 A22 2.11133 0.00001 0.00000 -0.00000 -0.00000 2.11133 A23 2.07606 -0.00000 -0.00001 0.00001 0.00001 2.07607 A24 2.09565 -0.00000 0.00000 -0.00001 -0.00001 2.09564 A25 1.92602 0.00000 -0.00000 0.00001 0.00001 1.92603 A26 1.93990 -0.00000 -0.00001 0.00001 0.00000 1.93991 A27 1.94041 0.00000 0.00000 -0.00000 0.00000 1.94042 A28 1.88744 -0.00000 0.00001 -0.00001 -0.00000 1.88744 A29 1.90300 -0.00000 -0.00000 -0.00000 -0.00001 1.90300 A30 1.86513 -0.00000 0.00001 -0.00001 -0.00000 1.86513 A31 1.89507 0.00000 0.00000 0.00000 0.00000 1.89507 A32 1.89561 0.00000 -0.00002 0.00004 0.00002 1.89563 A33 1.98711 -0.00000 0.00002 -0.00003 -0.00001 1.98710 A34 1.87862 0.00000 -0.00001 0.00001 0.00000 1.87862 A35 1.91076 -0.00000 -0.00000 -0.00003 -0.00003 1.91073 A36 1.89374 0.00000 0.00001 0.00001 0.00002 1.89376 D1 0.00179 0.00057 0.00001 0.00000 0.00002 0.00181 D2 2.97517 -0.00058 0.00001 0.00002 0.00003 2.97520 D3 3.13539 0.00058 0.00004 0.00004 0.00008 3.13547 D4 -0.17441 -0.00057 0.00004 0.00006 0.00009 -0.17432 D5 2.35710 -0.00000 -0.00054 -0.00005 -0.00059 2.35651 D6 -1.88800 -0.00000 -0.00056 -0.00001 -0.00057 -1.88857 D7 0.22385 0.00000 -0.00055 0.00001 -0.00054 0.22330 D8 -0.79234 -0.00000 -0.00051 -0.00001 -0.00053 -0.79286 D9 1.24575 0.00000 -0.00054 0.00003 -0.00051 1.24524 D10 -2.92559 0.00000 -0.00053 0.00005 -0.00048 -2.92607 D11 -0.94248 -0.00209 0.00000 0.00000 -0.00000 -0.94248 D12 2.22161 -0.00139 0.00000 -0.00001 -0.00001 2.22160 D13 2.36655 -0.00093 0.00000 -0.00002 -0.00001 2.36654 D14 -0.75255 -0.00023 0.00001 -0.00003 -0.00002 -0.75257 D15 3.13960 0.00041 0.00001 -0.00001 0.00001 3.13961 D16 -0.04723 0.00043 0.00001 -0.00000 0.00001 -0.04723 D17 -0.02521 -0.00032 0.00001 0.00001 0.00001 -0.02520 D18 3.07114 -0.00030 0.00001 0.00001 0.00001 3.07115 D19 3.12679 -0.00036 -0.00001 0.00001 -0.00000 3.12679 D20 -0.03295 -0.00041 -0.00001 0.00001 -0.00000 -0.03295 D21 0.00726 0.00033 -0.00001 -0.00000 -0.00001 0.00725 D22 3.13071 0.00029 -0.00001 0.00000 -0.00001 3.13070 D23 0.02039 0.00013 -0.00000 -0.00001 -0.00001 0.02038 D24 3.14089 0.00008 -0.00000 -0.00001 -0.00001 3.14088 D25 -3.07742 0.00011 -0.00000 -0.00001 -0.00001 -3.07744 D26 0.04308 0.00006 -0.00000 -0.00001 -0.00001 0.04307 D27 -2.80955 -0.00001 0.00000 -0.00001 -0.00001 -2.80956 D28 -0.71562 -0.00001 0.00000 -0.00000 -0.00000 -0.71562 D29 1.35977 -0.00001 0.00000 -0.00001 -0.00001 1.35977 D30 0.28573 0.00001 0.00000 -0.00000 -0.00000 0.28573 D31 2.37967 0.00001 0.00000 -0.00000 -0.00000 2.37967 D32 -1.82813 0.00001 0.00000 -0.00001 -0.00000 -1.82813 D33 0.00288 0.00007 -0.00000 0.00000 0.00000 0.00289 D34 3.13374 -0.00002 -0.00000 0.00001 0.00000 3.13375 D35 -3.11740 0.00012 -0.00000 0.00000 0.00000 -3.11740 D36 0.01345 0.00002 -0.00000 0.00000 0.00000 0.01346 D37 -0.02159 -0.00007 0.00000 0.00000 0.00000 -0.02159 D38 3.13633 -0.00011 0.00000 -0.00000 0.00000 3.13634 D39 3.13078 0.00002 0.00000 0.00000 0.00000 3.13079 D40 0.00552 -0.00002 0.00000 -0.00000 0.00000 0.00552 D41 0.01666 -0.00013 0.00000 -0.00000 -0.00000 0.01666 D42 -3.10659 -0.00008 0.00000 -0.00000 -0.00000 -3.10659 D43 -3.14115 -0.00009 -0.00000 -0.00000 -0.00000 -3.14115 D44 0.01879 -0.00004 -0.00000 -0.00000 -0.00000 0.01879 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000863 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-2.117396D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3748 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2162 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5185 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4251 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0081 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4041 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3965 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3981 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5039 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3883 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0844 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3901 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3866 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0845 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0907 -DE/DX = 0.0 ! ! R18 R(13,15) 1.093 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0911 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0895 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0922 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.3905 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.8416 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.7663 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.7767 -DE/DX = 0.0 ! ! A5 A(1,2,22) 116.5551 -DE/DX = -0.0002 ! ! A6 A(3,2,22) 116.0216 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.3107 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.196 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.4807 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.3197 -DE/DX = 0.0 ! ! A11 A(3,4,13) 122.8645 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.7654 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.3062 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.319 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.3639 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.6048 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.0029 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.3895 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.2949 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.6837 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0148 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.9704 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.9496 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.0718 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.3529 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.1483 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.1776 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1425 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.0341 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.8642 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5793 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.6102 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.8531 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.6368 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.4787 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.5033 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 0.1025 -DE/DX = 0.0006 ! ! D2 D(17,1,2,22) 170.4645 -DE/DX = -0.0006 ! ! D3 D(18,1,2,3) 179.6448 -DE/DX = 0.0006 ! ! D4 D(18,1,2,22) -9.9932 -DE/DX = -0.0006 ! ! D5 D(2,1,18,19) 135.052 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -108.1744 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 12.8254 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -45.3975 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 71.3761 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -167.6241 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.0 -DE/DX = -0.0021 ! ! D12 D(1,2,3,8) 127.2889 -DE/DX = -0.0014 ! ! D13 D(22,2,3,4) 135.5934 -DE/DX = -0.0009 ! ! D14 D(22,2,3,8) -43.1177 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 179.886 -DE/DX = 0.0004 ! ! D16 D(2,3,4,13) -2.7063 -DE/DX = 0.0004 ! ! D17 D(8,3,4,5) -1.4443 -DE/DX = -0.0003 ! ! D18 D(8,3,4,13) 175.9633 -DE/DX = -0.0003 ! ! D19 D(2,3,8,7) 179.1517 -DE/DX = -0.0004 ! ! D20 D(2,3,8,9) -1.8878 -DE/DX = -0.0004 ! ! D21 D(4,3,8,7) 0.4157 -DE/DX = 0.0003 ! ! D22 D(4,3,8,9) 179.3763 -DE/DX = 0.0003 ! ! D23 D(3,4,5,6) 1.1682 -DE/DX = 0.0001 ! ! D24 D(3,4,5,12) 179.9598 -DE/DX = 0.0001 ! ! D25 D(13,4,5,6) -176.3235 -DE/DX = 0.0001 ! ! D26 D(13,4,5,12) 2.4681 -DE/DX = 0.0001 ! ! D27 D(3,4,13,14) -160.9754 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -41.0018 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 77.9093 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 16.3713 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 136.3449 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -104.744 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.1653 -DE/DX = 0.0001 ! ! D34 D(4,5,6,11) 179.5501 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -178.6141 -DE/DX = 0.0001 ! ! D36 D(12,5,6,11) 0.7707 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -1.2369 -DE/DX = -0.0001 ! ! D38 D(5,6,7,10) 179.6986 -DE/DX = -0.0001 ! ! D39 D(11,6,7,8) 179.3807 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.3162 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.9545 -DE/DX = -0.0001 ! ! D42 D(6,7,8,9) -177.9944 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) -179.9746 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) 1.0764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02675779 RMS(Int)= 0.01153291 Iteration 2 RMS(Cart)= 0.00066495 RMS(Int)= 0.01152597 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.01152597 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01152597 Iteration 1 RMS(Cart)= 0.01456425 RMS(Int)= 0.00633433 Iteration 2 RMS(Cart)= 0.00796736 RMS(Int)= 0.00707520 Iteration 3 RMS(Cart)= 0.00436830 RMS(Int)= 0.00799856 Iteration 4 RMS(Cart)= 0.00239820 RMS(Int)= 0.00861308 Iteration 5 RMS(Cart)= 0.00131759 RMS(Int)= 0.00897613 Iteration 6 RMS(Cart)= 0.00072419 RMS(Int)= 0.00918236 Iteration 7 RMS(Cart)= 0.00039812 RMS(Int)= 0.00929762 Iteration 8 RMS(Cart)= 0.00021890 RMS(Int)= 0.00936153 Iteration 9 RMS(Cart)= 0.00012036 RMS(Int)= 0.00939684 Iteration 10 RMS(Cart)= 0.00006618 RMS(Int)= 0.00941630 Iteration 11 RMS(Cart)= 0.00003639 RMS(Int)= 0.00942701 Iteration 12 RMS(Cart)= 0.00002001 RMS(Int)= 0.00943291 Iteration 13 RMS(Cart)= 0.00001100 RMS(Int)= 0.00943615 Iteration 14 RMS(Cart)= 0.00000605 RMS(Int)= 0.00943794 Iteration 15 RMS(Cart)= 0.00000333 RMS(Int)= 0.00943892 Iteration 16 RMS(Cart)= 0.00000183 RMS(Int)= 0.00943946 Iteration 17 RMS(Cart)= 0.00000101 RMS(Int)= 0.00943975 Iteration 18 RMS(Cart)= 0.00000055 RMS(Int)= 0.00943992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448714 0.358096 0.432445 2 7 0 0.314449 -0.645263 0.981815 3 6 0 1.355816 -0.499682 1.943866 4 6 0 2.342173 0.494004 1.837702 5 6 0 3.291665 0.567977 2.861191 6 6 0 3.287134 -0.303377 3.941943 7 6 0 2.309687 -1.288103 4.026054 8 6 0 1.342235 -1.370034 3.035975 9 1 0 0.551547 -2.108754 3.108771 10 1 0 2.288162 -1.975387 4.862996 11 1 0 4.044622 -0.215908 4.711512 12 1 0 4.064547 1.325434 2.791949 13 6 0 2.443227 1.419987 0.656907 14 1 0 3.437366 1.866249 0.608710 15 1 0 2.264271 0.885710 -0.279635 16 1 0 1.698524 2.215406 0.714857 17 8 0 -0.344335 1.528371 0.748133 18 6 0 -1.441166 -0.100006 -0.621603 19 1 0 -2.398435 0.384893 -0.431090 20 1 0 -1.089397 0.234637 -1.600261 21 1 0 -1.581457 -1.182117 -0.655136 22 1 0 0.075170 -1.592135 0.731754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375120 0.000000 3 C 2.505295 1.425194 0.000000 4 C 3.127661 2.478333 1.404131 0.000000 5 C 4.464671 3.723952 2.393511 1.398047 0.000000 6 C 5.168237 4.209049 2.785828 2.440614 1.388273 7 C 4.820039 3.696162 2.422187 2.822383 2.401295 8 C 3.601707 2.408570 1.396567 2.431126 2.754399 9 H 3.774730 2.592675 2.143120 3.405335 3.838545 10 H 5.706611 4.552838 3.401219 3.905536 3.388649 11 H 6.231369 5.292369 3.869118 3.414834 2.145952 12 H 5.183871 4.606893 3.374540 2.137390 1.084381 13 C 3.088902 2.983708 2.554184 1.503973 2.510903 14 H 4.172196 4.024861 3.422444 2.143112 2.603922 15 H 2.854071 2.781535 2.772825 2.154674 3.319831 16 H 2.853066 3.189100 2.999936 2.153669 3.139884 17 O 1.216593 2.283263 2.904013 3.078051 4.313684 18 C 1.518497 2.439352 3.816343 4.551338 5.914029 19 H 2.132563 3.227579 4.529601 5.256680 6.576463 20 H 2.134857 3.067919 4.367966 4.864415 6.261739 21 H 2.199590 2.561695 3.980967 4.941507 6.258970 22 H 2.041431 1.008143 2.074300 3.273285 4.421134 6 7 8 9 10 6 C 0.000000 7 C 1.390022 0.000000 8 C 2.396073 1.386699 0.000000 9 H 3.381863 2.146144 1.084524 0.000000 10 H 2.154507 1.083186 2.144583 2.472028 0.000000 11 H 1.083364 2.151617 3.382651 4.284066 2.490756 12 H 2.140065 3.381290 3.838760 4.922924 4.282545 13 C 3.804421 4.324666 3.828363 4.694901 5.407753 14 H 3.979986 4.785378 4.555735 5.511706 5.846177 15 H 4.503542 4.823535 4.114827 4.835445 5.884989 16 H 4.391131 4.859231 4.286014 5.073927 5.926000 17 O 5.171391 5.071601 4.059494 4.427628 6.011527 18 C 6.574505 6.089432 4.768455 4.682057 6.892442 19 H 7.205749 6.695630 5.393785 5.239397 7.454022 20 H 7.082337 6.747439 5.475627 5.509915 7.620092 21 H 6.753406 6.088167 4.712493 4.424405 6.786236 22 H 4.720479 3.992232 2.638980 2.478717 4.702273 11 12 13 14 15 11 H 0.000000 12 H 2.461880 0.000000 13 C 4.656226 2.682541 0.000000 14 H 4.640811 2.335032 1.090773 0.000000 15 H 5.412464 3.587336 1.092972 1.768267 0.000000 16 H 5.233423 3.271762 1.091161 1.776725 1.754188 17 O 6.165536 4.863806 2.791160 3.799325 2.876481 18 C 7.651759 6.633030 4.362737 5.401842 3.849524 19 H 8.265610 7.283044 5.069206 6.110007 4.691970 20 H 8.148597 6.858899 4.356523 5.294648 3.662654 21 H 7.835001 7.074430 4.968952 6.006532 4.382526 22 H 5.786970 5.354599 3.832254 4.824927 3.457569 16 17 18 19 20 16 H 0.000000 17 O 2.155550 0.000000 18 C 4.123701 2.393914 0.000000 19 H 4.631312 2.630102 1.089856 0.000000 20 H 4.129858 2.782772 1.092474 1.761568 0.000000 21 H 4.917146 3.293384 1.091683 1.781340 1.772731 22 H 4.139195 3.148620 2.521368 3.373362 3.183018 21 22 21 H 0.000000 22 H 2.199089 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3445749 0.7594828 0.6169879 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 588.5951348036 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.11D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.56D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.031069 -0.005189 -0.019569 Rot= 0.999991 0.002229 0.001788 0.002982 Ang= 0.47 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724584574 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002005483 -0.001615579 0.001117045 2 7 0.005426270 0.000268916 -0.003026466 3 6 -0.006154834 0.005464033 0.003973759 4 6 0.002080513 -0.001263548 -0.002517254 5 6 0.000063464 -0.000366960 0.000350810 6 6 0.000151918 0.000455842 0.000109898 7 6 -0.000337759 -0.000230207 -0.000435224 8 6 0.000795841 -0.001461985 -0.000414375 9 1 0.000007047 -0.000127107 0.000052950 10 1 -0.000064699 0.000003266 -0.000024039 11 1 0.000024542 -0.000043486 -0.000023175 12 1 -0.000063887 -0.000024662 -0.000061904 13 6 0.003283048 0.001039356 0.000316516 14 1 0.000746261 -0.000649030 0.000008897 15 1 0.000064001 0.000313211 -0.000067765 16 1 0.001764923 -0.000883101 -0.000278181 17 8 -0.005034801 -0.001265582 0.000903915 18 6 -0.000137074 -0.000033249 -0.000005701 19 1 0.000172049 -0.000147420 -0.000084163 20 1 -0.000076735 -0.000058073 0.000127097 21 1 0.000002334 0.000259836 0.000044536 22 1 -0.000706940 0.000365529 -0.000067175 ------------------------------------------------------------------- Cartesian Forces: Max 0.006154834 RMS 0.001704630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012483105 RMS 0.002955231 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 36 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00021 0.00189 0.00375 0.01655 0.01765 Eigenvalues --- 0.01915 0.02029 0.02132 0.02210 0.02280 Eigenvalues --- 0.02461 0.02519 0.02689 0.04357 0.05678 Eigenvalues --- 0.06007 0.06235 0.06666 0.11567 0.12246 Eigenvalues --- 0.13751 0.14265 0.14622 0.15030 0.15327 Eigenvalues --- 0.15634 0.15900 0.15988 0.16390 0.19838 Eigenvalues --- 0.20520 0.21393 0.22287 0.22488 0.23220 Eigenvalues --- 0.25125 0.26371 0.31197 0.32629 0.33107 Eigenvalues --- 0.34139 0.34216 0.34592 0.34703 0.35101 Eigenvalues --- 0.35466 0.35565 0.35629 0.35802 0.36357 Eigenvalues --- 0.37633 0.42845 0.43834 0.46141 0.46956 Eigenvalues --- 0.47682 0.48105 0.50399 0.882711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.46417599D-03 EMin= 2.14449900D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05556535 RMS(Int)= 0.00099666 Iteration 2 RMS(Cart)= 0.00157846 RMS(Int)= 0.00010204 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00010204 Iteration 1 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000229 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59860 0.00100 0.00000 -0.00163 -0.00163 2.59696 R2 2.29903 -0.00141 0.00000 -0.00168 -0.00168 2.29735 R3 2.86954 -0.00004 0.00000 0.00149 0.00149 2.87103 R4 2.69323 0.00262 0.00000 -0.00161 -0.00161 2.69162 R5 1.90511 -0.00016 0.00000 -0.00021 -0.00021 1.90490 R6 2.65342 0.00590 0.00000 0.00198 0.00200 2.65543 R7 2.63913 0.00115 0.00000 0.00426 0.00427 2.64340 R8 2.64193 0.00073 0.00000 0.00258 0.00260 2.64453 R9 2.84210 0.00030 0.00000 0.00073 0.00073 2.84283 R10 2.62346 -0.00085 0.00000 -0.00196 -0.00196 2.62149 R11 2.04918 -0.00006 0.00000 0.00004 0.00004 2.04923 R12 2.62676 -0.00103 0.00000 0.00038 0.00036 2.62712 R13 2.04726 -0.00000 0.00000 -0.00014 -0.00014 2.04712 R14 2.62048 -0.00099 0.00000 -0.00262 -0.00264 2.61784 R15 2.04693 -0.00002 0.00000 -0.00005 -0.00005 2.04688 R16 2.04945 0.00009 0.00000 0.00016 0.00016 2.04961 R17 2.06126 0.00041 0.00000 0.00040 0.00040 2.06166 R18 2.06542 -0.00011 0.00000 -0.00018 -0.00018 2.06523 R19 2.06200 -0.00186 0.00000 -0.00177 -0.00177 2.06023 R20 2.05953 -0.00023 0.00000 -0.00101 -0.00101 2.05852 R21 2.06448 -0.00016 0.00000 -0.00030 -0.00030 2.06418 R22 2.06298 -0.00026 0.00000 -0.00096 -0.00096 2.06202 A1 2.15387 0.00422 0.00000 0.00712 0.00704 2.16091 A2 2.00414 -0.00214 0.00000 -0.00326 -0.00333 2.00082 A3 2.12514 -0.00206 0.00000 -0.00370 -0.00378 2.12137 A4 2.21512 0.01138 0.00000 0.03507 0.03486 2.24999 A5 2.04260 -0.00674 0.00000 -0.01944 -0.01965 2.02295 A6 2.02284 -0.00485 0.00000 -0.01310 -0.01331 2.00953 A7 2.13475 0.01248 0.00000 0.02555 0.02539 2.16014 A8 2.04554 -0.00995 0.00000 -0.02040 -0.02056 2.02497 A9 2.10249 -0.00245 0.00000 -0.00430 -0.00441 2.09807 A10 2.04787 -0.00141 0.00000 -0.00294 -0.00304 2.04483 A11 2.14394 0.00823 0.00000 0.01542 0.01523 2.15917 A12 2.09043 -0.00687 0.00000 -0.01379 -0.01396 2.07647 A13 2.13470 0.00188 0.00000 0.00590 0.00591 2.14061 A14 2.06494 -0.00100 0.00000 -0.00434 -0.00436 2.06058 A15 2.08341 -0.00088 0.00000 -0.00168 -0.00170 2.08172 A16 2.08753 -0.00022 0.00000 -0.00281 -0.00285 2.08468 A17 2.09444 0.00012 0.00000 0.00074 0.00073 2.09517 A18 2.10120 0.00009 0.00000 0.00203 0.00203 2.10323 A19 2.08202 0.00014 0.00000 -0.00144 -0.00149 2.08053 A20 2.10624 0.00000 0.00000 0.00145 0.00147 2.10771 A21 2.09476 -0.00014 0.00000 -0.00001 0.00002 2.09478 A22 2.11148 0.00208 0.00000 0.00563 0.00561 2.11709 A23 2.07610 -0.00095 0.00000 -0.00337 -0.00337 2.07274 A24 2.09551 -0.00113 0.00000 -0.00234 -0.00235 2.09316 A25 1.92605 -0.00113 0.00000 -0.00617 -0.00617 1.91988 A26 1.93990 0.00045 0.00000 0.00144 0.00143 1.94133 A27 1.94042 0.00096 0.00000 0.00921 0.00920 1.94962 A28 1.88742 -0.00015 0.00000 -0.00241 -0.00242 1.88500 A29 1.90301 0.00009 0.00000 -0.00008 -0.00007 1.90294 A30 1.86513 -0.00022 0.00000 -0.00214 -0.00216 1.86297 A31 1.89494 0.00009 0.00000 0.00033 0.00033 1.89527 A32 1.89544 0.00005 0.00000 -0.00162 -0.00162 1.89381 A33 1.98706 -0.00004 0.00000 0.00246 0.00246 1.98953 A34 1.87877 -0.00004 0.00000 -0.00091 -0.00091 1.87786 A35 1.91082 -0.00006 0.00000 0.00058 0.00058 1.91141 A36 1.89388 0.00000 0.00000 -0.00104 -0.00104 1.89284 D1 -0.04156 -0.00106 0.00000 -0.06718 -0.06720 -0.10875 D2 3.01854 -0.00462 0.00000 -0.02878 -0.02885 2.98969 D3 3.09211 0.00064 0.00000 -0.04498 -0.04490 3.04721 D4 -0.13098 -0.00292 0.00000 -0.00657 -0.00656 -0.13754 D5 2.35652 -0.00086 0.00000 -0.00018 -0.00015 2.35637 D6 -1.88856 -0.00084 0.00000 -0.00197 -0.00194 -1.89050 D7 0.22331 -0.00083 0.00000 -0.00284 -0.00281 0.22049 D8 -0.79286 0.00084 0.00000 0.02167 0.02164 -0.77122 D9 1.24525 0.00087 0.00000 0.01988 0.01985 1.26510 D10 -2.92607 0.00087 0.00000 0.01901 0.01898 -2.90709 D11 -0.78540 -0.00877 0.00000 0.00000 -0.00000 -0.78540 D12 2.32555 -0.00577 0.00000 0.03207 0.03218 2.35773 D13 2.43689 -0.00516 0.00000 -0.03773 -0.03782 2.39906 D14 -0.73535 -0.00216 0.00000 -0.00567 -0.00564 -0.74099 D15 3.10915 0.00098 0.00000 0.00730 0.00772 3.11687 D16 -0.07936 -0.00063 0.00000 -0.02560 -0.02547 -0.10483 D17 -0.00083 -0.00200 0.00000 -0.02554 -0.02550 -0.02633 D18 3.09385 -0.00361 0.00000 -0.05844 -0.05869 3.03516 D19 -3.12935 -0.00117 0.00000 -0.00848 -0.00809 -3.13744 D20 -0.00227 -0.00168 0.00000 -0.01511 -0.01476 -0.01703 D21 -0.01780 0.00205 0.00000 0.02352 0.02343 0.00564 D22 3.10928 0.00154 0.00000 0.01689 0.01677 3.12604 D23 0.01076 0.00069 0.00000 0.00941 0.00957 0.02032 D24 3.13477 0.00017 0.00000 0.00138 0.00150 3.13626 D25 -3.08542 0.00183 0.00000 0.04044 0.04031 -3.04511 D26 0.03859 0.00131 0.00000 0.03241 0.03225 0.07083 D27 -2.80870 0.00135 0.00000 0.05111 0.05115 -2.75755 D28 -0.71478 0.00071 0.00000 0.04495 0.04499 -0.66979 D29 1.36060 0.00136 0.00000 0.04924 0.04930 1.40991 D30 0.28488 -0.00015 0.00000 0.01775 0.01770 0.30257 D31 2.37879 -0.00078 0.00000 0.01159 0.01154 2.39033 D32 -1.82901 -0.00014 0.00000 0.01588 0.01585 -1.81316 D33 -0.00220 0.00059 0.00000 0.00931 0.00921 0.00702 D34 3.13542 -0.00018 0.00000 -0.00189 -0.00194 3.13348 D35 -3.12602 0.00112 0.00000 0.01745 0.01740 -3.10862 D36 0.01159 0.00035 0.00000 0.00625 0.00625 0.01784 D37 -0.01644 -0.00060 0.00000 -0.01193 -0.01196 -0.02840 D38 -3.13862 -0.00069 0.00000 -0.01154 -0.01147 3.13310 D39 3.12915 0.00018 0.00000 -0.00068 -0.00075 3.12840 D40 0.00697 0.00008 0.00000 -0.00028 -0.00026 0.00671 D41 0.02643 -0.00069 0.00000 -0.00420 -0.00408 0.02235 D42 -3.10048 -0.00018 0.00000 0.00251 0.00267 -3.09782 D43 -3.13444 -0.00059 0.00000 -0.00458 -0.00455 -3.13900 D44 0.02183 -0.00008 0.00000 0.00213 0.00220 0.02402 Item Value Threshold Converged? Maximum Force 0.012487 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.253108 0.001800 NO RMS Displacement 0.055354 0.001200 NO Predicted change in Energy=-1.271040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509482 0.366580 0.437717 2 7 0 0.280460 -0.601067 1.010629 3 6 0 1.337688 -0.450632 1.953173 4 6 0 2.343558 0.525088 1.849444 5 6 0 3.299196 0.568489 2.870845 6 6 0 3.293428 -0.316389 3.939198 7 6 0 2.310463 -1.296995 4.009049 8 6 0 1.335728 -1.348231 3.026030 9 1 0 0.539976 -2.082372 3.090745 10 1 0 2.290399 -2.003880 4.829505 11 1 0 4.058588 -0.249367 4.703104 12 1 0 4.085088 1.312589 2.802875 13 6 0 2.499255 1.441260 0.666444 14 1 0 3.521557 1.819307 0.619247 15 1 0 2.289091 0.917981 -0.269711 16 1 0 1.810270 2.284713 0.716252 17 8 0 -0.478274 1.540025 0.753930 18 6 0 -1.461768 -0.143728 -0.630444 19 1 0 -2.441304 0.303059 -0.464582 20 1 0 -1.104338 0.196660 -1.604887 21 1 0 -1.556677 -1.230425 -0.657718 22 1 0 0.064189 -1.552664 0.758009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374255 0.000000 3 C 2.525170 1.424343 0.000000 4 C 3.187151 2.495638 1.405191 0.000000 5 C 4.524036 3.733769 2.393374 1.399424 0.000000 6 C 5.214302 4.211358 2.790562 2.444874 1.387235 7 C 4.844996 3.687242 2.426777 2.825770 2.398568 8 C 3.611751 2.394512 1.398825 2.430926 2.748291 9 H 3.759958 2.566807 2.143127 3.404788 3.832586 10 H 5.722431 4.537792 3.404926 3.908870 3.386901 11 H 6.280142 5.294556 3.873748 3.418258 2.145399 12 H 5.253473 4.620543 3.373299 2.135911 1.084404 13 C 3.203085 3.035228 2.565962 1.504361 2.502202 14 H 4.288665 4.064000 3.420711 2.139175 2.585282 15 H 2.938794 2.825133 2.778396 2.155957 3.317461 16 H 3.022924 3.279436 3.038984 2.159815 3.131229 17 O 1.215705 2.286011 2.949342 3.192645 4.437847 18 C 1.519286 2.436726 3.821809 4.591041 5.952567 19 H 2.133099 3.225165 4.549107 5.319672 6.644461 20 H 2.134234 3.065119 4.363745 4.891651 6.289796 21 H 2.201594 2.560184 3.975195 4.957773 6.266286 22 H 2.028591 1.008031 2.065113 3.271667 4.407792 6 7 8 9 10 6 C 0.000000 7 C 1.390212 0.000000 8 C 2.393985 1.385301 0.000000 9 H 3.379359 2.143531 1.084607 0.000000 10 H 2.155537 1.083161 2.143313 2.468487 0.000000 11 H 1.083289 2.152947 3.381427 4.282551 2.494150 12 H 2.138112 3.378473 3.832590 4.916955 4.281016 13 C 3.798810 4.325123 3.834411 4.704465 5.407743 14 H 3.954151 4.761181 4.539136 5.497384 5.818829 15 H 4.499698 4.818129 4.111756 4.832618 5.877013 16 H 4.399190 4.890945 4.331115 5.130624 5.961662 17 O 5.274272 5.140189 4.098179 4.429368 6.069195 18 C 6.597221 6.089716 4.758846 4.648932 6.881131 19 H 7.257007 6.719586 5.401583 5.217151 7.465811 20 H 7.095100 6.738556 5.457656 5.472359 7.600527 21 H 6.744673 6.061181 4.685070 4.378669 6.745950 22 H 4.698545 3.959845 2.608165 2.438980 4.662262 11 12 13 14 15 11 H 0.000000 12 H 2.459935 0.000000 13 C 4.645897 2.663787 0.000000 14 H 4.609306 2.311398 1.090985 0.000000 15 H 5.405804 3.580797 1.092875 1.766807 0.000000 16 H 5.231777 3.236328 1.090227 1.776095 1.751956 17 O 6.275430 5.007412 2.980451 4.011830 3.015475 18 C 7.676733 6.684022 4.459126 5.499887 3.914881 19 H 8.322184 7.368122 5.194597 6.247352 4.774175 20 H 8.163669 6.899551 4.437776 5.383183 3.717305 21 H 7.825093 7.090284 5.034072 6.059700 4.422231 22 H 5.763469 5.344041 3.860247 4.831442 3.480012 16 17 18 19 20 16 H 0.000000 17 O 2.406951 0.000000 18 C 4.291521 2.391396 0.000000 19 H 4.837066 2.620753 1.089321 0.000000 20 H 4.271134 2.785785 1.092317 1.760424 0.000000 21 H 5.057699 3.291063 1.091175 1.780854 1.771528 22 H 4.216160 3.139906 2.498289 3.349019 3.163679 21 22 21 H 0.000000 22 H 2.176080 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3073391 0.7463745 0.6083342 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.7733501127 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.09D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.39D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.040029 0.015282 0.012533 Rot= 0.999994 -0.001704 -0.001468 -0.002484 Ang= -0.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725165754 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003162438 -0.000150505 0.003378032 2 7 0.006499236 -0.001530744 -0.006933439 3 6 -0.005479210 0.003597365 0.006076393 4 6 0.002422176 -0.003232882 -0.001935569 5 6 -0.000035733 0.000185866 -0.000152657 6 6 0.000001536 -0.000105834 0.000070887 7 6 0.000063210 0.000151716 0.000028407 8 6 -0.000099134 0.000180451 -0.000000811 9 1 0.000015215 -0.000021489 0.000001752 10 1 0.000015745 -0.000007403 0.000000997 11 1 -0.000021102 -0.000006279 0.000018961 12 1 0.000004258 -0.000015543 0.000044928 13 6 -0.001221602 -0.000265366 -0.000497660 14 1 -0.000265864 0.000166973 -0.000061106 15 1 -0.000105376 -0.000064589 0.000075440 16 1 -0.000766900 0.000325499 0.000129420 17 8 0.002027670 0.000839670 -0.000024356 18 6 0.000059987 0.000221443 -0.000115113 19 1 -0.000070627 -0.000020023 0.000053779 20 1 0.000031737 -0.000086227 -0.000003786 21 1 0.000000693 -0.000090747 0.000068528 22 1 0.000086525 -0.000071350 -0.000223028 ------------------------------------------------------------------- Cartesian Forces: Max 0.006933439 RMS 0.001833237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005483186 RMS 0.001184731 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 36 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.81D-04 DEPred=-1.27D-03 R= 4.57D-01 Trust test= 4.57D-01 RLast= 1.79D-01 DXMaxT set to 1.70D+00 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00191 0.00376 0.01654 0.01765 Eigenvalues --- 0.01917 0.02030 0.02153 0.02223 0.02280 Eigenvalues --- 0.02461 0.02551 0.02725 0.04394 0.05670 Eigenvalues --- 0.06012 0.06230 0.06673 0.11545 0.12245 Eigenvalues --- 0.13753 0.14270 0.14652 0.15030 0.15329 Eigenvalues --- 0.15633 0.15898 0.16016 0.16400 0.20020 Eigenvalues --- 0.20513 0.21457 0.22309 0.22676 0.23213 Eigenvalues --- 0.25164 0.27628 0.31373 0.32656 0.33136 Eigenvalues --- 0.34141 0.34262 0.34602 0.34708 0.35129 Eigenvalues --- 0.35472 0.35578 0.35629 0.36256 0.37380 Eigenvalues --- 0.37949 0.42849 0.44301 0.46297 0.46989 Eigenvalues --- 0.47683 0.48165 0.58642 0.883051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.37630479D-04 EMin= 2.14494814D-04 Quartic linear search produced a step of -0.34710. Iteration 1 RMS(Cart)= 0.05603580 RMS(Int)= 0.00306924 Iteration 2 RMS(Cart)= 0.00325098 RMS(Int)= 0.00002995 Iteration 3 RMS(Cart)= 0.00000864 RMS(Int)= 0.00002921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002921 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59696 -0.00026 0.00057 -0.00084 -0.00027 2.59669 R2 2.29735 0.00086 0.00058 0.00034 0.00092 2.29827 R3 2.87103 -0.00002 -0.00052 0.00054 0.00003 2.87106 R4 2.69162 -0.00145 0.00056 -0.00056 -0.00001 2.69161 R5 1.90490 0.00010 0.00007 -0.00025 -0.00018 1.90473 R6 2.65543 -0.00244 -0.00070 0.00122 0.00051 2.65594 R7 2.64340 -0.00045 -0.00148 0.00001 -0.00147 2.64193 R8 2.64453 -0.00027 -0.00090 0.00016 -0.00074 2.64378 R9 2.84283 0.00013 -0.00025 0.00058 0.00033 2.84316 R10 2.62149 0.00042 0.00068 0.00011 0.00079 2.62228 R11 2.04923 -0.00001 -0.00002 -0.00016 -0.00018 2.04905 R12 2.62712 0.00052 -0.00012 -0.00024 -0.00035 2.62677 R13 2.04712 -0.00000 0.00005 -0.00001 0.00004 2.04716 R14 2.61784 0.00032 0.00092 -0.00014 0.00078 2.61862 R15 2.04688 0.00001 0.00002 -0.00007 -0.00005 2.04683 R16 2.04961 0.00000 -0.00005 0.00017 0.00012 2.04973 R17 2.06166 -0.00019 -0.00014 -0.00029 -0.00043 2.06123 R18 2.06523 -0.00001 0.00006 0.00123 0.00129 2.06653 R19 2.06023 0.00074 0.00061 -0.00111 -0.00050 2.05973 R20 2.05852 0.00006 0.00035 0.00137 0.00173 2.06024 R21 2.06418 -0.00001 0.00010 -0.00158 -0.00148 2.06271 R22 2.06202 0.00009 0.00033 -0.00043 -0.00010 2.06192 A1 2.16091 -0.00187 -0.00244 0.00237 -0.00005 2.16086 A2 2.00082 0.00086 0.00116 0.00089 0.00207 2.00289 A3 2.12137 0.00102 0.00131 -0.00340 -0.00207 2.11930 A4 2.24999 -0.00492 -0.01210 0.00605 -0.00598 2.24401 A5 2.02295 0.00239 0.00682 -0.00553 0.00136 2.02431 A6 2.00953 0.00248 0.00462 -0.00032 0.00436 2.01389 A7 2.16014 -0.00548 -0.00881 0.00360 -0.00517 2.15497 A8 2.02497 0.00428 0.00714 -0.00353 0.00365 2.02863 A9 2.09807 0.00120 0.00153 -0.00007 0.00149 2.09956 A10 2.04483 0.00050 0.00105 -0.00095 0.00012 2.04495 A11 2.15917 -0.00348 -0.00529 0.00155 -0.00370 2.15548 A12 2.07647 0.00303 0.00485 -0.00058 0.00431 2.08077 A13 2.14061 -0.00080 -0.00205 0.00097 -0.00109 2.13952 A14 2.06058 0.00045 0.00151 -0.00048 0.00104 2.06161 A15 2.08172 0.00036 0.00059 -0.00045 0.00014 2.08186 A16 2.08468 0.00007 0.00099 -0.00031 0.00069 2.08537 A17 2.09517 -0.00001 -0.00025 0.00027 0.00002 2.09519 A18 2.10323 -0.00006 -0.00070 0.00004 -0.00066 2.10257 A19 2.08053 0.00005 0.00052 -0.00006 0.00047 2.08099 A20 2.10771 -0.00003 -0.00051 0.00005 -0.00047 2.10724 A21 2.09478 -0.00001 -0.00001 0.00002 0.00001 2.09479 A22 2.11709 -0.00102 -0.00195 0.00051 -0.00144 2.11566 A23 2.07274 0.00052 0.00117 0.00011 0.00128 2.07401 A24 2.09316 0.00050 0.00081 -0.00061 0.00021 2.09337 A25 1.91988 0.00048 0.00214 0.00008 0.00222 1.92210 A26 1.94133 -0.00017 -0.00050 -0.00149 -0.00198 1.93934 A27 1.94962 -0.00049 -0.00319 0.00013 -0.00307 1.94655 A28 1.88500 0.00005 0.00084 -0.00113 -0.00029 1.88471 A29 1.90294 0.00008 0.00002 0.00192 0.00194 1.90488 A30 1.86297 0.00007 0.00075 0.00053 0.00128 1.86425 A31 1.89527 0.00001 -0.00011 -0.00050 -0.00062 1.89466 A32 1.89381 0.00006 0.00056 -0.00205 -0.00149 1.89232 A33 1.98953 -0.00012 -0.00085 0.00372 0.00287 1.99239 A34 1.87786 0.00006 0.00032 -0.00216 -0.00185 1.87601 A35 1.91141 -0.00000 -0.00020 -0.00289 -0.00309 1.90831 A36 1.89284 0.00000 0.00036 0.00357 0.00393 1.89677 D1 -0.10875 0.00185 0.02332 0.00428 0.02760 -0.08115 D2 2.98969 0.00035 0.01001 0.01054 0.02058 3.01027 D3 3.04721 0.00121 0.01559 0.01518 0.03073 3.07794 D4 -0.13754 -0.00028 0.00228 0.02144 0.02372 -0.11382 D5 2.35637 0.00026 0.00005 -0.15129 -0.15125 2.20511 D6 -1.89050 0.00036 0.00067 -0.15525 -0.15459 -2.04509 D7 0.22049 0.00033 0.00098 -0.14972 -0.14876 0.07174 D8 -0.77122 -0.00034 -0.00751 -0.14072 -0.14822 -0.91944 D9 1.26510 -0.00023 -0.00689 -0.14468 -0.15156 1.11354 D10 -2.90709 -0.00026 -0.00659 -0.13915 -0.14572 -3.05282 D11 -0.78540 -0.00208 0.00000 0.00000 0.00000 -0.78540 D12 2.35773 -0.00112 -0.01117 0.00180 -0.00940 2.34833 D13 2.39906 -0.00059 0.01313 -0.00612 0.00704 2.40611 D14 -0.74099 0.00036 0.00196 -0.00432 -0.00236 -0.74334 D15 3.11687 0.00075 -0.00268 0.00434 0.00153 3.11840 D16 -0.10483 0.00151 0.00884 0.00459 0.01338 -0.09145 D17 -0.02633 -0.00024 0.00885 0.00246 0.01130 -0.01502 D18 3.03516 0.00052 0.02037 0.00271 0.02315 3.05831 D19 -3.13744 -0.00065 0.00281 -0.00212 0.00058 -3.13686 D20 -0.01703 -0.00060 0.00512 -0.00168 0.00334 -0.01369 D21 0.00564 0.00027 -0.00813 -0.00039 -0.00850 -0.00286 D22 3.12604 0.00032 -0.00582 0.00005 -0.00574 3.12031 D23 0.02032 0.00008 -0.00332 -0.00237 -0.00574 0.01459 D24 3.13626 0.00016 -0.00052 -0.00063 -0.00118 3.13508 D25 -3.04511 -0.00034 -0.01399 -0.00272 -0.01668 -3.06179 D26 0.07083 -0.00026 -0.01119 -0.00098 -0.01213 0.05871 D27 -2.75755 -0.00050 -0.01776 -0.07795 -0.09571 -2.85326 D28 -0.66979 -0.00024 -0.01562 -0.08026 -0.09590 -0.76569 D29 1.40991 -0.00060 -0.01711 -0.08051 -0.09764 1.31226 D30 0.30257 0.00016 -0.00614 -0.07770 -0.08383 0.21875 D31 2.39033 0.00042 -0.00400 -0.08002 -0.08401 2.30632 D32 -1.81316 0.00006 -0.00550 -0.08027 -0.08576 -1.89892 D33 0.00702 0.00003 -0.00320 0.00016 -0.00301 0.00401 D34 3.13348 0.00002 0.00067 0.00032 0.00101 3.13449 D35 -3.10862 -0.00005 -0.00604 -0.00160 -0.00763 -3.11625 D36 0.01784 -0.00006 -0.00217 -0.00144 -0.00361 0.01423 D37 -0.02840 0.00001 0.00415 0.00198 0.00615 -0.02225 D38 3.13310 -0.00009 0.00398 0.00161 0.00558 3.13867 D39 3.12840 0.00002 0.00026 0.00183 0.00211 3.13051 D40 0.00671 -0.00009 0.00009 0.00145 0.00154 0.00825 D41 0.02235 -0.00016 0.00142 -0.00188 -0.00049 0.02185 D42 -3.09782 -0.00021 -0.00093 -0.00232 -0.00329 -3.10111 D43 -3.13900 -0.00006 0.00158 -0.00151 0.00007 -3.13893 D44 0.02402 -0.00010 -0.00076 -0.00195 -0.00274 0.02129 Item Value Threshold Converged? Maximum Force 0.005483 0.000450 NO RMS Force 0.001150 0.000300 NO Maximum Displacement 0.218314 0.001800 NO RMS Displacement 0.056080 0.001200 NO Predicted change in Energy=-4.060431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484431 0.368804 0.422612 2 7 0 0.291664 -0.607042 1.000176 3 6 0 1.343341 -0.459382 1.949342 4 6 0 2.352943 0.512550 1.842675 5 6 0 3.306041 0.558503 2.865797 6 6 0 3.289704 -0.317031 3.942252 7 6 0 2.297026 -1.286916 4.020235 8 6 0 1.326341 -1.342661 3.032885 9 1 0 0.524939 -2.070314 3.102047 10 1 0 2.266583 -1.982412 4.850017 11 1 0 4.052397 -0.248783 4.708541 12 1 0 4.095557 1.298442 2.795948 13 6 0 2.501325 1.429318 0.658975 14 1 0 3.493920 1.881538 0.656552 15 1 0 2.376732 0.883295 -0.280283 16 1 0 1.749206 2.218158 0.667238 17 8 0 -0.423237 1.546454 0.720141 18 6 0 -1.465916 -0.134310 -0.622297 19 1 0 -2.463901 0.216168 -0.358096 20 1 0 -1.205288 0.312187 -1.583633 21 1 0 -1.481893 -1.219587 -0.733958 22 1 0 0.064036 -1.556978 0.751687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374110 0.000000 3 C 2.521418 1.424340 0.000000 4 C 3.176151 2.492421 1.405463 0.000000 5 C 4.513625 3.731689 2.393359 1.399030 0.000000 6 C 5.205990 4.210482 2.789316 2.444167 1.387653 7 C 4.839504 3.688423 2.425474 2.825416 2.399252 8 C 3.608536 2.396580 1.398047 2.431526 2.749828 9 H 3.761315 2.571662 2.143271 3.405702 3.834191 10 H 5.718234 4.540179 3.403807 3.908503 3.387306 11 H 6.271635 5.293716 3.872533 3.417742 2.145802 12 H 5.241493 4.617929 3.373630 2.136132 1.084309 13 C 3.177309 3.024198 2.563817 1.504535 2.505184 14 H 4.262671 4.070079 3.431647 2.140757 2.581953 15 H 2.990822 2.864994 2.800341 2.155219 3.296502 16 H 2.910170 3.196409 2.996287 2.157602 3.164150 17 O 1.216194 2.286273 2.941958 3.167999 4.414454 18 C 1.519300 2.438234 3.822425 4.591100 5.951333 19 H 2.133331 3.180521 4.502858 5.304076 6.618376 20 H 2.132571 3.124406 4.424109 4.943757 6.341150 21 H 2.203536 2.554983 3.969882 4.934096 6.248532 22 H 2.029222 1.007938 2.067781 3.272964 4.410818 6 7 8 9 10 6 C 0.000000 7 C 1.390024 0.000000 8 C 2.394507 1.385712 0.000000 9 H 3.379922 2.144079 1.084669 0.000000 10 H 2.155065 1.083134 2.143666 2.469099 0.000000 11 H 1.083308 2.152397 3.381682 4.282728 2.492913 12 H 2.138496 3.379004 3.834074 4.918488 4.281161 13 C 3.801471 4.326399 3.834045 4.703416 5.409235 14 H 3.958691 4.773470 4.554208 5.514746 5.832804 15 H 4.483760 4.817741 4.127383 4.857273 5.877447 16 H 4.418827 4.881417 4.295874 5.081153 5.950470 17 O 5.257425 5.130150 4.093506 4.433229 6.061675 18 C 6.594272 6.086160 4.755751 4.645681 6.877009 19 H 7.202865 6.640442 5.319269 5.112118 7.371273 20 H 7.150963 6.799020 5.519049 5.534039 7.662305 21 H 6.741639 6.073477 4.700046 4.412034 6.768586 22 H 4.703415 3.967693 2.615953 2.449518 4.672100 11 12 13 14 15 11 H 0.000000 12 H 2.460443 0.000000 13 C 4.649821 2.669337 0.000000 14 H 4.611809 2.297604 1.090758 0.000000 15 H 5.383106 3.548226 1.093559 1.766991 0.000000 16 H 5.265227 3.298886 1.089963 1.776922 1.753124 17 O 6.257916 4.978955 2.927546 3.931977 3.046384 18 C 7.673508 6.683350 4.452594 5.504459 3.989792 19 H 8.267353 7.358383 5.211490 6.268859 4.887007 20 H 8.218844 6.946394 4.473952 5.437264 3.854316 21 H 7.822508 7.064606 4.982267 6.025712 4.417796 22 H 5.768457 5.346549 3.855766 4.857627 3.516882 16 17 18 19 20 16 H 0.000000 17 O 2.274532 0.000000 18 C 4.187365 2.390457 0.000000 19 H 4.775934 2.663937 1.090234 0.000000 20 H 4.174707 2.728074 1.091537 1.759337 0.000000 21 H 4.921529 3.299415 1.091123 1.779608 1.773355 22 H 4.135043 3.141611 2.500514 3.281178 3.249412 21 22 21 H 0.000000 22 H 2.170454 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3146111 0.7494227 0.6092348 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.3381668260 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.08D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.35D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.018791 -0.004681 -0.012321 Rot= 0.999991 0.002671 0.001011 0.003076 Ang= 0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725261605 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002694119 -0.000407673 0.002679289 2 7 0.005775659 -0.000830387 -0.006513787 3 6 -0.005443961 0.004339094 0.005649304 4 6 0.002110698 -0.002586767 -0.002040479 5 6 -0.000088599 0.000132046 0.000059945 6 6 -0.000017653 -0.000038283 0.000051860 7 6 0.000096080 0.000015451 -0.000076115 8 6 0.000292747 -0.000378324 -0.000114973 9 1 0.000011199 0.000043194 -0.000014030 10 1 0.000001498 -0.000043207 -0.000003818 11 1 -0.000018021 0.000025886 0.000007730 12 1 -0.000018297 0.000013727 0.000009649 13 6 0.000125215 -0.000269791 -0.000179154 14 1 0.000028809 -0.000161125 -0.000111787 15 1 -0.000226285 0.000006496 0.000031961 16 1 -0.000091983 0.000132822 0.000083595 17 8 0.000131916 0.000120782 0.000402433 18 6 0.000042272 0.000075979 -0.000103391 19 1 -0.000032201 0.000024259 -0.000015313 20 1 0.000004789 -0.000041488 -0.000003162 21 1 0.000003210 -0.000023394 0.000109593 22 1 0.000007027 -0.000149298 0.000090652 ------------------------------------------------------------------- Cartesian Forces: Max 0.006513787 RMS 0.001685814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003859159 RMS 0.000603063 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 36 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.59D-05 DEPred=-4.06D-05 R= 2.36D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 2.8660D+00 1.3044D+00 Trust test= 2.36D+00 RLast= 4.35D-01 DXMaxT set to 1.70D+00 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00185 0.00368 0.01654 0.01774 Eigenvalues --- 0.01915 0.02030 0.02125 0.02210 0.02279 Eigenvalues --- 0.02461 0.02517 0.02675 0.04383 0.05666 Eigenvalues --- 0.06010 0.06220 0.06670 0.11586 0.12244 Eigenvalues --- 0.13745 0.14252 0.14630 0.15029 0.15330 Eigenvalues --- 0.15633 0.15897 0.15997 0.16399 0.20004 Eigenvalues --- 0.20516 0.21452 0.22321 0.22603 0.23217 Eigenvalues --- 0.25172 0.27264 0.31293 0.32655 0.33134 Eigenvalues --- 0.34141 0.34254 0.34601 0.34709 0.35118 Eigenvalues --- 0.35473 0.35577 0.35629 0.36225 0.36895 Eigenvalues --- 0.37635 0.42848 0.44076 0.46289 0.46979 Eigenvalues --- 0.47686 0.48141 0.54458 0.882711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.06259466D-04 EMin= 2.16398754D-04 Quartic linear search produced a step of -0.27394. Iteration 1 RMS(Cart)= 0.05314771 RMS(Int)= 0.00293977 Iteration 2 RMS(Cart)= 0.00307042 RMS(Int)= 0.00001007 Iteration 3 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000755 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000755 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59669 -0.00003 0.00007 0.00110 0.00118 2.59787 R2 2.29827 0.00022 -0.00025 0.00022 -0.00003 2.29824 R3 2.87106 -0.00001 -0.00001 -0.00067 -0.00067 2.87039 R4 2.69161 -0.00003 0.00000 -0.00066 -0.00066 2.69096 R5 1.90473 0.00012 0.00005 0.00024 0.00029 1.90502 R6 2.65594 -0.00051 -0.00014 -0.00070 -0.00084 2.65510 R7 2.64193 0.00004 0.00040 -0.00013 0.00028 2.64220 R8 2.64378 -0.00003 0.00020 -0.00035 -0.00014 2.64364 R9 2.84316 -0.00006 -0.00009 0.00004 -0.00005 2.84311 R10 2.62228 0.00008 -0.00022 0.00016 -0.00006 2.62223 R11 2.04905 -0.00000 0.00005 0.00004 0.00009 2.04914 R12 2.62677 0.00006 0.00010 0.00021 0.00031 2.62707 R13 2.04716 -0.00001 -0.00001 -0.00001 -0.00002 2.04713 R14 2.61862 0.00004 -0.00021 0.00010 -0.00011 2.61851 R15 2.04683 0.00002 0.00001 0.00009 0.00011 2.04693 R16 2.04973 -0.00004 -0.00003 -0.00008 -0.00012 2.04961 R17 2.06123 -0.00004 0.00012 0.00009 0.00021 2.06144 R18 2.06653 -0.00000 -0.00035 -0.00094 -0.00129 2.06523 R19 2.05973 0.00016 0.00014 0.00085 0.00098 2.06071 R20 2.06024 0.00003 -0.00047 -0.00094 -0.00141 2.05883 R21 2.06271 -0.00001 0.00040 0.00082 0.00122 2.06393 R22 2.06192 0.00001 0.00003 0.00036 0.00038 2.06231 A1 2.16086 -0.00048 0.00001 -0.00309 -0.00308 2.15778 A2 2.00289 0.00018 -0.00057 -0.00045 -0.00103 2.00186 A3 2.11930 0.00030 0.00057 0.00365 0.00421 2.12351 A4 2.24401 -0.00066 0.00164 -0.00733 -0.00570 2.23831 A5 2.02431 0.00034 -0.00037 0.00385 0.00347 2.02778 A6 2.01389 0.00024 -0.00120 0.00315 0.00195 2.01584 A7 2.15497 -0.00089 0.00142 -0.00511 -0.00371 2.15126 A8 2.02863 0.00075 -0.00100 0.00459 0.00358 2.03221 A9 2.09956 0.00015 -0.00041 0.00057 0.00015 2.09971 A10 2.04495 0.00011 -0.00003 0.00085 0.00081 2.04576 A11 2.15548 -0.00062 0.00101 -0.00270 -0.00168 2.15380 A12 2.08077 0.00051 -0.00118 0.00201 0.00084 2.08161 A13 2.13952 -0.00012 0.00030 -0.00116 -0.00087 2.13865 A14 2.06161 0.00006 -0.00028 0.00072 0.00043 2.06205 A15 2.08186 0.00006 -0.00004 0.00041 0.00037 2.08223 A16 2.08537 -0.00001 -0.00019 0.00022 0.00003 2.08540 A17 2.09519 -0.00000 -0.00000 0.00007 0.00007 2.09526 A18 2.10257 0.00001 0.00018 -0.00031 -0.00012 2.10244 A19 2.08099 0.00001 -0.00013 0.00070 0.00057 2.08156 A20 2.10724 0.00002 0.00013 -0.00028 -0.00016 2.10709 A21 2.09479 -0.00003 -0.00000 -0.00041 -0.00041 2.09438 A22 2.11566 -0.00015 0.00039 -0.00128 -0.00089 2.11477 A23 2.07401 0.00005 -0.00035 0.00062 0.00027 2.07428 A24 2.09337 0.00010 -0.00006 0.00064 0.00058 2.09395 A25 1.92210 0.00007 -0.00061 0.00063 0.00002 1.92212 A26 1.93934 -0.00008 0.00054 0.00020 0.00075 1.94009 A27 1.94655 -0.00008 0.00084 -0.00133 -0.00049 1.94606 A28 1.88471 0.00003 0.00008 0.00100 0.00108 1.88578 A29 1.90488 0.00007 -0.00053 0.00068 0.00015 1.90503 A30 1.86425 -0.00000 -0.00035 -0.00114 -0.00149 1.86275 A31 1.89466 0.00003 0.00017 0.00064 0.00080 1.89546 A32 1.89232 0.00006 0.00041 0.00261 0.00301 1.89533 A33 1.99239 -0.00014 -0.00079 -0.00445 -0.00524 1.98715 A34 1.87601 -0.00001 0.00051 0.00254 0.00304 1.87905 A35 1.90831 0.00002 0.00085 0.00126 0.00211 1.91042 A36 1.89677 0.00004 -0.00108 -0.00217 -0.00325 1.89352 D1 -0.08115 0.00095 -0.00756 0.00082 -0.00675 -0.08790 D2 3.01027 -0.00110 -0.00564 -0.00753 -0.01318 2.99709 D3 3.07794 0.00098 -0.00842 -0.00603 -0.01443 3.06350 D4 -0.11382 -0.00107 -0.00650 -0.01438 -0.02087 -0.13469 D5 2.20511 -0.00001 0.04143 0.09883 0.14027 2.34538 D6 -2.04509 0.00003 0.04235 0.10359 0.14594 -1.89915 D7 0.07174 0.00004 0.04075 0.09976 0.14051 0.21225 D8 -0.91944 0.00003 0.04060 0.09223 0.13283 -0.78661 D9 1.11354 0.00008 0.04152 0.09699 0.13851 1.25205 D10 -3.05282 0.00008 0.03992 0.09316 0.13307 -2.91974 D11 -0.78540 -0.00386 -0.00000 0.00000 0.00000 -0.78540 D12 2.34833 -0.00225 0.00257 0.00906 0.01163 2.35996 D13 2.40611 -0.00182 -0.00193 0.00829 0.00636 2.41247 D14 -0.74334 -0.00022 0.00065 0.01734 0.01798 -0.72536 D15 3.11840 0.00091 -0.00042 0.00149 0.00104 3.11945 D16 -0.09145 0.00093 -0.00367 0.00422 0.00053 -0.09092 D17 -0.01502 -0.00076 -0.00310 -0.00793 -0.01103 -0.02605 D18 3.05831 -0.00074 -0.00634 -0.00520 -0.01154 3.04677 D19 -3.13686 -0.00080 -0.00016 -0.00222 -0.00241 -3.13927 D20 -0.01369 -0.00090 -0.00091 -0.00341 -0.00435 -0.01804 D21 -0.00286 0.00075 0.00233 0.00650 0.00883 0.00597 D22 3.12031 0.00064 0.00157 0.00531 0.00689 3.12720 D23 0.01459 0.00031 0.00157 0.00427 0.00583 0.02042 D24 3.13508 0.00019 0.00032 0.00245 0.00277 3.13786 D25 -3.06179 0.00034 0.00457 0.00186 0.00642 -3.05537 D26 0.05871 0.00022 0.00332 0.00004 0.00336 0.06207 D27 -2.85326 0.00017 0.02622 0.05079 0.07701 -2.77625 D28 -0.76569 0.00020 0.02627 0.05258 0.07885 -0.68684 D29 1.31226 0.00009 0.02675 0.05039 0.07714 1.38940 D30 0.21875 0.00017 0.02296 0.05352 0.07649 0.29524 D31 2.30632 0.00020 0.02301 0.05531 0.07833 2.38465 D32 -1.89892 0.00009 0.02349 0.05312 0.07662 -1.82230 D33 0.00401 0.00017 0.00082 0.00105 0.00188 0.00589 D34 3.13449 -0.00005 -0.00028 -0.00030 -0.00057 3.13392 D35 -3.11625 0.00029 0.00209 0.00289 0.00497 -3.11127 D36 0.01423 0.00007 0.00099 0.00154 0.00252 0.01675 D37 -0.02225 -0.00020 -0.00168 -0.00276 -0.00444 -0.02669 D38 3.13867 -0.00027 -0.00153 -0.00311 -0.00464 3.13403 D39 3.13051 0.00002 -0.00058 -0.00141 -0.00198 3.12852 D40 0.00825 -0.00005 -0.00042 -0.00176 -0.00218 0.00606 D41 0.02185 -0.00025 0.00013 -0.00099 -0.00086 0.02099 D42 -3.10111 -0.00015 0.00090 0.00022 0.00111 -3.10001 D43 -3.13893 -0.00019 -0.00002 -0.00064 -0.00066 -3.13959 D44 0.02129 -0.00008 0.00075 0.00056 0.00131 0.02259 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.206654 0.001800 NO RMS Displacement 0.053138 0.001200 NO Predicted change in Energy=-8.236263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487510 0.366419 0.432510 2 7 0 0.289518 -0.612844 1.004489 3 6 0 1.339025 -0.462330 1.955086 4 6 0 2.341170 0.516598 1.847926 5 6 0 3.296323 0.568747 2.868726 6 6 0 3.292179 -0.312724 3.940403 7 6 0 2.311958 -1.295764 4.014006 8 6 0 1.337742 -1.355903 3.030479 9 1 0 0.545284 -2.093431 3.097088 10 1 0 2.293872 -1.998724 4.837913 11 1 0 4.055933 -0.240387 4.705241 12 1 0 4.078782 1.316267 2.799415 13 6 0 2.479145 1.434537 0.663911 14 1 0 3.493012 1.834105 0.614804 15 1 0 2.278091 0.905441 -0.270974 16 1 0 1.770645 2.261929 0.714934 17 8 0 -0.429820 1.540336 0.745037 18 6 0 -1.453190 -0.129419 -0.629938 19 1 0 -2.427329 0.325525 -0.453697 20 1 0 -1.100814 0.209858 -1.606456 21 1 0 -1.558806 -1.215255 -0.658196 22 1 0 0.061879 -1.562980 0.756147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374732 0.000000 3 C 2.518192 1.423992 0.000000 4 C 3.166605 2.489237 1.405019 0.000000 5 C 4.504828 3.729935 2.393507 1.398954 0.000000 6 C 5.201211 4.210182 2.789028 2.443492 1.387624 7 C 4.840144 3.689694 2.424946 2.824432 2.399384 8 C 3.612116 2.399072 1.398194 2.431370 2.750724 9 H 3.770610 2.576146 2.143522 3.405564 3.835043 10 H 5.721675 4.542383 3.403371 3.907570 3.387405 11 H 6.266364 5.293409 3.872235 3.417264 2.145808 12 H 5.230247 4.615383 3.373807 2.136376 1.084358 13 C 3.161561 3.016990 2.562247 1.504506 2.505709 14 H 4.246398 4.049912 3.421934 2.140831 2.592293 15 H 2.904132 2.808277 2.776327 2.155207 3.317812 16 H 2.961754 3.246829 3.024212 2.157626 3.135822 17 O 1.216175 2.284939 2.933207 3.153218 4.397520 18 C 1.518943 2.437639 3.819639 4.577588 5.940199 19 H 2.133057 3.223057 4.539644 5.298354 6.622525 20 H 2.134956 3.070325 4.369123 4.886112 6.284176 21 H 2.199774 2.558070 3.974111 4.948714 6.260521 22 H 2.032031 1.008093 2.068813 3.272888 4.412356 6 7 8 9 10 6 C 0.000000 7 C 1.390186 0.000000 8 C 2.394996 1.385655 0.000000 9 H 3.380463 2.144330 1.084608 0.000000 10 H 2.155165 1.083191 2.143413 2.469211 0.000000 11 H 1.083296 2.152458 3.381977 4.283058 2.492832 12 H 2.138740 3.379291 3.834995 4.919376 4.281418 13 C 3.801229 4.325001 3.832754 4.701779 5.407763 14 H 3.963435 4.769229 4.544978 5.502397 5.827793 15 H 4.499778 4.817418 4.110661 4.831118 5.876662 16 H 4.398586 4.882016 4.317159 5.113251 5.951965 17 O 5.243803 5.123180 4.090932 4.437030 6.057647 18 C 6.590914 6.091217 4.763635 4.662828 6.887102 19 H 7.240735 6.711914 5.398374 5.224543 7.462775 20 H 7.095007 6.745629 5.468028 5.489819 7.611283 21 H 6.744904 6.067847 4.692131 4.393239 6.757527 22 H 4.705047 3.968364 2.615970 2.448483 4.672525 11 12 13 14 15 11 H 0.000000 12 H 2.460866 0.000000 13 C 4.650159 2.670806 0.000000 14 H 4.620830 2.320304 1.090868 0.000000 15 H 5.407066 3.583094 1.092875 1.767216 0.000000 16 H 5.235139 3.250667 1.090483 1.777529 1.752020 17 O 6.243090 4.959654 2.912018 3.935971 2.961106 18 C 7.669869 6.667323 4.425298 5.465321 3.888734 19 H 8.304673 7.341239 5.152906 6.202254 4.744541 20 H 8.162860 6.889417 4.412540 5.354943 3.699236 21 H 7.825735 7.081390 5.007436 6.036555 4.401030 22 H 5.770362 5.347946 3.851856 4.830408 3.472705 16 17 18 19 20 16 H 0.000000 17 O 2.315955 0.000000 18 C 4.233242 2.392891 0.000000 19 H 4.768474 2.627313 1.089487 0.000000 20 H 4.224349 2.783868 1.092184 1.761214 0.000000 21 H 5.006150 3.291953 1.091326 1.780493 1.771977 22 H 4.189452 3.142047 2.504348 3.350571 3.174382 21 22 21 H 0.000000 22 H 2.178967 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3218107 0.7505791 0.6108145 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.7027401852 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.05D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.30D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.004301 0.001339 0.007197 Rot= 0.999996 -0.001937 -0.000333 -0.002015 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725344125 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002721529 -0.000344672 0.003151697 2 7 0.005565747 -0.000704383 -0.005869891 3 6 -0.004850008 0.003392690 0.004791216 4 6 0.002099194 -0.002384033 -0.001952431 5 6 -0.000026304 0.000025598 -0.000010635 6 6 0.000015874 -0.000016493 -0.000004003 7 6 -0.000027745 0.000005925 0.000041957 8 6 -0.000057847 0.000081971 -0.000084647 9 1 -0.000000754 -0.000021878 0.000013614 10 1 0.000009579 0.000001113 -0.000008918 11 1 0.000000768 -0.000000104 -0.000001752 12 1 0.000000967 0.000007942 0.000002920 13 6 -0.000049970 -0.000098144 -0.000030366 14 1 -0.000004868 -0.000004678 0.000012837 15 1 0.000001602 0.000022854 -0.000013303 16 1 -0.000008324 0.000024915 -0.000002667 17 8 -0.000001916 -0.000005216 -0.000013842 18 6 0.000042181 -0.000031336 0.000072584 19 1 0.000014390 0.000034551 -0.000027031 20 1 0.000001527 -0.000011691 -0.000006294 21 1 -0.000039368 0.000009076 -0.000042431 22 1 0.000036802 0.000015992 -0.000018615 ------------------------------------------------------------------- Cartesian Forces: Max 0.005869891 RMS 0.001534118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003755999 RMS 0.000555620 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 36 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.25D-05 DEPred=-8.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 2.8660D+00 1.1748D+00 Trust test= 1.00D+00 RLast= 3.92D-01 DXMaxT set to 1.70D+00 ITU= 1 1 0 0 Eigenvalues --- 0.00021 0.00185 0.00374 0.01656 0.01786 Eigenvalues --- 0.01914 0.02045 0.02125 0.02211 0.02280 Eigenvalues --- 0.02461 0.02519 0.02686 0.04380 0.05678 Eigenvalues --- 0.06010 0.06227 0.06672 0.11641 0.12243 Eigenvalues --- 0.13761 0.14262 0.14655 0.15025 0.15328 Eigenvalues --- 0.15633 0.15900 0.16028 0.16389 0.19941 Eigenvalues --- 0.20516 0.21432 0.22320 0.22593 0.23212 Eigenvalues --- 0.25150 0.27042 0.31230 0.32655 0.33124 Eigenvalues --- 0.34141 0.34248 0.34598 0.34709 0.35122 Eigenvalues --- 0.35472 0.35575 0.35630 0.36214 0.36812 Eigenvalues --- 0.37738 0.42842 0.44060 0.46242 0.46977 Eigenvalues --- 0.47690 0.48162 0.52164 0.882721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.27182686D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51319 -0.51319 Iteration 1 RMS(Cart)= 0.02956731 RMS(Int)= 0.00117036 Iteration 2 RMS(Cart)= 0.00122159 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59787 -0.00002 0.00060 -0.00049 0.00011 2.59798 R2 2.29824 -0.00001 -0.00002 0.00001 -0.00001 2.29823 R3 2.87039 -0.00001 -0.00035 0.00004 -0.00031 2.87008 R4 2.69096 -0.00019 -0.00034 -0.00004 -0.00037 2.69058 R5 1.90502 -0.00002 0.00015 -0.00014 0.00001 1.90503 R6 2.65510 -0.00012 -0.00043 0.00020 -0.00024 2.65486 R7 2.64220 -0.00009 0.00014 -0.00049 -0.00034 2.64186 R8 2.64364 -0.00002 -0.00007 -0.00008 -0.00015 2.64349 R9 2.84311 -0.00001 -0.00003 -0.00017 -0.00020 2.84291 R10 2.62223 0.00002 -0.00003 0.00016 0.00013 2.62236 R11 2.04914 0.00001 0.00005 -0.00002 0.00003 2.04917 R12 2.62707 0.00003 0.00016 -0.00016 -0.00000 2.62707 R13 2.04713 -0.00000 -0.00001 0.00002 0.00001 2.04714 R14 2.61851 0.00002 -0.00006 0.00026 0.00020 2.61871 R15 2.04693 -0.00001 0.00006 -0.00007 -0.00002 2.04692 R16 2.04961 0.00002 -0.00006 0.00005 -0.00000 2.04961 R17 2.06144 -0.00001 0.00011 -0.00007 0.00004 2.06148 R18 2.06523 0.00000 -0.00066 0.00058 -0.00008 2.06515 R19 2.06071 0.00002 0.00050 -0.00027 0.00023 2.06095 R20 2.05883 -0.00000 -0.00073 -0.00022 -0.00095 2.05788 R21 2.06393 0.00000 0.00063 0.00022 0.00085 2.06477 R22 2.06231 -0.00000 0.00020 0.00007 0.00027 2.06257 A1 2.15778 -0.00002 -0.00158 0.00118 -0.00041 2.15736 A2 2.00186 0.00007 -0.00053 -0.00025 -0.00079 2.00107 A3 2.12351 -0.00005 0.00216 -0.00091 0.00124 2.12475 A4 2.23831 -0.00020 -0.00292 0.00127 -0.00166 2.23665 A5 2.02778 0.00001 0.00178 -0.00091 0.00086 2.02864 A6 2.01584 0.00010 0.00100 0.00006 0.00105 2.01689 A7 2.15126 -0.00015 -0.00190 0.00083 -0.00108 2.15019 A8 2.03221 0.00007 0.00184 -0.00103 0.00080 2.03300 A9 2.09971 0.00007 0.00008 0.00022 0.00029 2.09999 A10 2.04576 0.00000 0.00042 -0.00025 0.00017 2.04593 A11 2.15380 -0.00007 -0.00086 0.00031 -0.00056 2.15324 A12 2.08161 0.00007 0.00043 -0.00002 0.00041 2.08202 A13 2.13865 -0.00003 -0.00045 0.00012 -0.00033 2.13832 A14 2.06205 0.00002 0.00022 0.00005 0.00027 2.06232 A15 2.08223 0.00001 0.00019 -0.00014 0.00006 2.08229 A16 2.08540 -0.00001 0.00001 0.00014 0.00015 2.08555 A17 2.09526 0.00000 0.00004 -0.00018 -0.00014 2.09512 A18 2.10244 0.00000 -0.00006 0.00007 0.00000 2.10245 A19 2.08156 -0.00001 0.00029 -0.00026 0.00003 2.08159 A20 2.10709 0.00000 -0.00008 0.00006 -0.00002 2.10707 A21 2.09438 0.00001 -0.00021 0.00020 -0.00001 2.09436 A22 2.11477 -0.00004 -0.00045 0.00017 -0.00029 2.11448 A23 2.07428 0.00003 0.00014 0.00020 0.00034 2.07463 A24 2.09395 0.00000 0.00030 -0.00035 -0.00005 2.09390 A25 1.92212 -0.00003 0.00001 -0.00007 -0.00006 1.92206 A26 1.94009 0.00004 0.00038 0.00027 0.00065 1.94075 A27 1.94606 0.00001 -0.00025 0.00022 -0.00004 1.94603 A28 1.88578 -0.00000 0.00055 -0.00067 -0.00012 1.88566 A29 1.90503 -0.00000 0.00008 -0.00064 -0.00057 1.90446 A30 1.86275 -0.00002 -0.00077 0.00088 0.00011 1.86287 A31 1.89546 -0.00002 0.00041 -0.00017 0.00024 1.89569 A32 1.89533 -0.00002 0.00155 -0.00025 0.00129 1.89662 A33 1.98715 0.00009 -0.00269 0.00122 -0.00147 1.98568 A34 1.87905 -0.00002 0.00156 -0.00010 0.00146 1.88051 A35 1.91042 -0.00001 0.00108 0.00025 0.00133 1.91175 A36 1.89352 -0.00004 -0.00167 -0.00101 -0.00268 1.89084 D1 -0.08790 0.00105 -0.00346 -0.00167 -0.00514 -0.09304 D2 2.99709 -0.00102 -0.00676 0.00765 0.00088 2.99798 D3 3.06350 0.00102 -0.00741 -0.00375 -0.01115 3.05235 D4 -0.13469 -0.00106 -0.01071 0.00557 -0.00513 -0.13981 D5 2.34538 0.00006 0.07198 0.02293 0.09491 2.44029 D6 -1.89915 0.00002 0.07490 0.02258 0.09748 -1.80166 D7 0.21225 0.00003 0.07211 0.02191 0.09402 0.30627 D8 -0.78661 0.00003 0.06817 0.02088 0.08904 -0.69758 D9 1.25205 -0.00001 0.07108 0.02053 0.09161 1.34365 D10 -2.91974 -0.00001 0.06829 0.01986 0.08815 -2.83160 D11 -0.78540 -0.00376 0.00000 0.00000 -0.00000 -0.78540 D12 2.35996 -0.00252 0.00597 -0.00879 -0.00282 2.35714 D13 2.41247 -0.00169 0.00326 -0.00924 -0.00598 2.40648 D14 -0.72536 -0.00046 0.00923 -0.01803 -0.00880 -0.73416 D15 3.11945 0.00070 0.00053 -0.00304 -0.00251 3.11693 D16 -0.09092 0.00074 0.00027 -0.00242 -0.00216 -0.09307 D17 -0.02605 -0.00058 -0.00566 0.00607 0.00041 -0.02564 D18 3.04677 -0.00054 -0.00592 0.00669 0.00077 3.04754 D19 -3.13927 -0.00060 -0.00124 0.00339 0.00214 -3.13713 D20 -0.01804 -0.00070 -0.00223 0.00441 0.00217 -0.01588 D21 0.00597 0.00059 0.00453 -0.00512 -0.00059 0.00538 D22 3.12720 0.00050 0.00354 -0.00410 -0.00056 3.12663 D23 0.02042 0.00023 0.00299 -0.00293 0.00006 0.02048 D24 3.13786 0.00015 0.00142 -0.00136 0.00006 3.13792 D25 -3.05537 0.00020 0.00330 -0.00353 -0.00024 -3.05561 D26 0.06207 0.00011 0.00173 -0.00196 -0.00024 0.06183 D27 -2.77625 -0.00002 0.03952 -0.03464 0.00488 -2.77136 D28 -0.68684 -0.00002 0.04046 -0.03535 0.00511 -0.68172 D29 1.38940 -0.00001 0.03959 -0.03392 0.00567 1.39507 D30 0.29524 0.00001 0.03925 -0.03402 0.00524 0.30047 D31 2.38465 0.00002 0.04020 -0.03473 0.00547 2.39011 D32 -1.82230 0.00003 0.03932 -0.03330 0.00602 -1.81628 D33 0.00589 0.00011 0.00096 -0.00135 -0.00038 0.00551 D34 3.13392 -0.00004 -0.00029 0.00029 0.00000 3.13392 D35 -3.11127 0.00020 0.00255 -0.00294 -0.00038 -3.11166 D36 0.01675 0.00004 0.00130 -0.00130 -0.00000 0.01675 D37 -0.02669 -0.00012 -0.00228 0.00249 0.00021 -0.02648 D38 3.13403 -0.00019 -0.00238 0.00243 0.00005 3.13408 D39 3.12852 0.00004 -0.00102 0.00085 -0.00017 3.12836 D40 0.00606 -0.00004 -0.00112 0.00079 -0.00033 0.00573 D41 0.02099 -0.00023 -0.00044 0.00070 0.00026 0.02125 D42 -3.10001 -0.00014 0.00057 -0.00033 0.00023 -3.09978 D43 -3.13959 -0.00016 -0.00034 0.00076 0.00042 -3.13917 D44 0.02259 -0.00006 0.00067 -0.00027 0.00039 0.02299 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.131331 0.001800 NO RMS Displacement 0.029569 0.001200 NO Predicted change in Energy=-6.665346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492543 0.364812 0.442286 2 7 0 0.288170 -0.615991 1.006699 3 6 0 1.339515 -0.466190 1.955080 4 6 0 2.337368 0.516984 1.848386 5 6 0 3.293932 0.571156 2.867648 6 6 0 3.294936 -0.312707 3.937453 7 6 0 2.318642 -1.299670 4.010731 8 6 0 1.342965 -1.361699 3.028619 9 1 0 0.553389 -2.102304 3.095267 10 1 0 2.304723 -2.004378 4.833212 11 1 0 4.059567 -0.238807 4.701270 12 1 0 4.073224 1.322039 2.798790 13 6 0 2.468787 1.437767 0.665966 14 1 0 3.482227 1.837934 0.612648 15 1 0 2.263079 0.911496 -0.269450 16 1 0 1.760598 2.265190 0.723061 17 8 0 -0.439754 1.536165 0.765104 18 6 0 -1.448878 -0.125899 -0.630711 19 1 0 -2.399010 0.393083 -0.513263 20 1 0 -1.042750 0.140361 -1.609490 21 1 0 -1.617027 -1.204146 -0.610471 22 1 0 0.065932 -1.565196 0.750019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374791 0.000000 3 C 2.517051 1.423795 0.000000 4 C 3.163649 2.488229 1.404894 0.000000 5 C 4.501373 3.729216 2.393453 1.398873 0.000000 6 C 5.198098 4.209743 2.788733 2.443261 1.387695 7 C 4.838085 3.689776 2.424682 2.824238 2.399546 8 C 3.610963 2.399341 1.398011 2.431303 2.751020 9 H 3.770802 2.577127 2.143569 3.405578 3.835332 10 H 5.719964 4.542720 3.403130 3.907367 3.387528 11 H 6.262987 5.292972 3.871944 3.417036 2.145787 12 H 5.226435 4.614562 3.373837 2.136487 1.084372 13 C 3.157649 3.014815 2.561664 1.504403 2.505849 14 H 4.242395 4.047101 3.420867 2.140715 2.593300 15 H 2.898083 2.803932 2.774801 2.155548 3.319619 16 H 2.960898 3.248030 3.025826 2.157602 3.133707 17 O 1.216169 2.284736 2.931086 3.150339 4.392305 18 C 1.518781 2.436932 3.818016 4.571092 5.934530 19 H 2.132719 3.247992 4.561539 5.293961 6.623584 20 H 2.136092 3.031148 4.330040 4.850149 6.247972 21 H 2.198725 2.567283 3.983437 4.964424 6.274275 22 H 2.032616 1.008100 2.069299 3.271285 4.412294 6 7 8 9 10 6 C 0.000000 7 C 1.390185 0.000000 8 C 2.395109 1.385762 0.000000 9 H 3.380534 2.144391 1.084606 0.000000 10 H 2.155146 1.083181 2.143494 2.469253 0.000000 11 H 1.083300 2.152463 3.382095 4.283124 2.492815 12 H 2.138850 3.379455 3.835307 4.919681 4.281532 13 C 3.801224 4.324761 3.832312 4.701314 5.407514 14 H 3.964172 4.769220 4.544338 5.501542 5.827781 15 H 4.501270 4.817914 4.109901 4.829840 5.877177 16 H 4.396824 4.881436 4.317910 5.114658 5.951355 17 O 5.237369 5.117109 4.086466 4.433333 6.051206 18 C 6.588383 6.092203 4.765742 4.668850 6.890040 19 H 7.261407 6.751902 5.443030 5.288204 7.513835 20 H 7.056158 6.705187 5.427696 5.450867 7.570594 21 H 6.753196 6.070760 4.693544 4.387469 6.756787 22 H 4.706902 3.972084 2.619970 2.454850 4.677342 11 12 13 14 15 11 H 0.000000 12 H 2.460865 0.000000 13 C 4.650285 2.671431 0.000000 14 H 4.622012 2.322636 1.090888 0.000000 15 H 5.409124 3.585981 1.092831 1.767118 0.000000 16 H 5.232725 3.247526 1.090606 1.777286 1.752156 17 O 6.236009 4.954664 2.911894 3.936527 2.960713 18 C 7.667186 6.659700 4.412995 5.451457 3.871088 19 H 8.324894 7.329561 5.116386 6.159889 4.697156 20 H 8.124229 6.855835 4.380851 5.319311 3.649501 21 H 7.833913 7.098142 5.030197 6.062398 4.432546 22 H 5.772418 5.347147 3.846891 4.824028 3.464214 16 17 18 19 20 16 H 0.000000 17 O 2.318361 0.000000 18 C 4.225014 2.393551 0.000000 19 H 4.726058 2.603756 1.088984 0.000000 20 H 4.220717 2.819676 1.092631 1.762108 0.000000 21 H 5.022246 3.284430 1.091467 1.781035 1.770744 22 H 4.188614 3.142354 2.504524 3.392150 3.115347 21 22 21 H 0.000000 22 H 2.194001 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3230581 0.7510234 0.6117689 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.8350644601 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.06D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.37D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.005673 0.001117 0.006435 Rot= 0.999999 -0.001227 -0.000587 -0.001066 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725349466 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002689863 -0.000349591 0.002980078 2 7 0.005473840 -0.000648381 -0.005923674 3 6 -0.004953352 0.003464331 0.004884624 4 6 0.002156309 -0.002399514 -0.001981325 5 6 0.000009789 -0.000025699 0.000011600 6 6 0.000014522 0.000038487 -0.000008683 7 6 -0.000032270 -0.000027143 -0.000025994 8 6 0.000043091 -0.000009957 0.000033702 9 1 -0.000008956 0.000002616 -0.000008795 10 1 0.000006975 0.000005132 0.000004142 11 1 -0.000001598 -0.000007753 0.000002076 12 1 -0.000001275 0.000001638 -0.000001659 13 6 0.000003033 0.000062785 -0.000023253 14 1 -0.000000869 -0.000004915 0.000007212 15 1 0.000004492 -0.000011728 0.000006881 16 1 0.000000168 -0.000021231 0.000003994 17 8 -0.000001563 -0.000025312 0.000038614 18 6 -0.000012617 0.000046126 -0.000075081 19 1 -0.000010714 -0.000028304 0.000037366 20 1 0.000007519 -0.000019577 0.000001892 21 1 0.000025342 -0.000014425 0.000055891 22 1 -0.000032005 -0.000027585 -0.000019607 ------------------------------------------------------------------- Cartesian Forces: Max 0.005923674 RMS 0.001539747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003780277 RMS 0.000558017 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 36 out of 41 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 4 5 DE= -5.34D-06 DEPred=-6.67D-06 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 2.8660D+00 6.8388D-01 Trust test= 8.01D-01 RLast= 2.28D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00024 0.00190 0.00379 0.01659 0.01780 Eigenvalues --- 0.01913 0.02052 0.02126 0.02210 0.02280 Eigenvalues --- 0.02461 0.02520 0.02698 0.04403 0.05690 Eigenvalues --- 0.06030 0.06246 0.06690 0.11659 0.12242 Eigenvalues --- 0.13836 0.14274 0.14709 0.15020 0.15351 Eigenvalues --- 0.15636 0.15900 0.16053 0.16385 0.19987 Eigenvalues --- 0.20530 0.21504 0.22317 0.22569 0.23268 Eigenvalues --- 0.25134 0.27094 0.31277 0.32649 0.33121 Eigenvalues --- 0.34141 0.34248 0.34608 0.34708 0.35124 Eigenvalues --- 0.35472 0.35575 0.35630 0.36227 0.36869 Eigenvalues --- 0.37756 0.42882 0.44103 0.46209 0.46975 Eigenvalues --- 0.47709 0.48169 0.52439 0.882701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-9.20363179D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89510 0.07189 0.03301 Iteration 1 RMS(Cart)= 0.00478396 RMS(Int)= 0.00002729 Iteration 2 RMS(Cart)= 0.00002884 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59798 -0.00000 -0.00005 0.00010 0.00005 2.59803 R2 2.29823 -0.00001 0.00000 -0.00004 -0.00004 2.29819 R3 2.87008 -0.00001 0.00005 -0.00000 0.00005 2.87013 R4 2.69058 0.00001 0.00006 -0.00014 -0.00008 2.69051 R5 1.90503 0.00004 -0.00001 0.00006 0.00005 1.90509 R6 2.65486 0.00003 0.00005 -0.00000 0.00005 2.65492 R7 2.64186 0.00001 0.00003 0.00004 0.00007 2.64193 R8 2.64349 0.00001 0.00002 0.00002 0.00004 2.64353 R9 2.84291 0.00002 0.00002 0.00004 0.00006 2.84297 R10 2.62236 -0.00002 -0.00001 -0.00004 -0.00005 2.62231 R11 2.04917 0.00000 -0.00001 0.00000 -0.00000 2.04916 R12 2.62707 0.00002 -0.00001 0.00005 0.00004 2.62711 R13 2.04714 -0.00000 -0.00000 -0.00000 -0.00000 2.04714 R14 2.61871 -0.00003 -0.00002 -0.00006 -0.00008 2.61863 R15 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04691 R16 2.04961 0.00000 0.00000 0.00002 0.00003 2.04963 R17 2.06148 -0.00000 -0.00001 -0.00001 -0.00002 2.06146 R18 2.06515 -0.00000 0.00005 0.00001 0.00006 2.06521 R19 2.06095 -0.00002 -0.00006 -0.00003 -0.00009 2.06086 R20 2.05788 -0.00000 0.00015 -0.00001 0.00014 2.05802 R21 2.06477 -0.00000 -0.00013 -0.00004 -0.00016 2.06461 R22 2.06257 0.00001 -0.00004 0.00002 -0.00002 2.06255 A1 2.15736 0.00002 0.00014 -0.00006 0.00009 2.15745 A2 2.00107 -0.00010 0.00012 -0.00035 -0.00024 2.00083 A3 2.12475 0.00009 -0.00027 0.00041 0.00014 2.12489 A4 2.23665 0.00004 0.00036 0.00017 0.00054 2.23718 A5 2.02864 -0.00014 -0.00021 -0.00026 -0.00046 2.02818 A6 2.01689 0.00001 -0.00017 0.00004 -0.00014 2.01676 A7 2.15019 0.00006 0.00024 0.00007 0.00031 2.15050 A8 2.03300 -0.00004 -0.00020 -0.00003 -0.00023 2.03277 A9 2.09999 -0.00002 -0.00003 -0.00005 -0.00008 2.09991 A10 2.04593 -0.00001 -0.00004 0.00000 -0.00004 2.04589 A11 2.15324 0.00003 0.00011 -0.00004 0.00007 2.15331 A12 2.08202 -0.00002 -0.00007 0.00003 -0.00004 2.08198 A13 2.13832 0.00001 0.00006 0.00002 0.00009 2.13841 A14 2.06232 -0.00000 -0.00004 -0.00005 -0.00010 2.06223 A15 2.08229 -0.00001 -0.00002 0.00003 0.00001 2.08230 A16 2.08555 -0.00001 -0.00002 -0.00003 -0.00005 2.08550 A17 2.09512 0.00001 0.00001 0.00008 0.00009 2.09520 A18 2.10245 -0.00001 0.00000 -0.00004 -0.00004 2.10241 A19 2.08159 0.00000 -0.00002 0.00001 -0.00002 2.08158 A20 2.10707 -0.00001 0.00001 -0.00005 -0.00005 2.10702 A21 2.09436 0.00001 0.00001 0.00005 0.00006 2.09443 A22 2.11448 0.00001 0.00006 0.00003 0.00009 2.11457 A23 2.07463 -0.00002 -0.00005 -0.00005 -0.00010 2.07453 A24 2.09390 0.00001 -0.00001 0.00002 0.00000 2.09390 A25 1.92206 -0.00001 0.00001 -0.00007 -0.00007 1.92200 A26 1.94075 -0.00002 -0.00009 -0.00010 -0.00019 1.94056 A27 1.94603 -0.00001 0.00002 -0.00001 0.00001 1.94604 A28 1.88566 0.00001 -0.00002 0.00001 -0.00001 1.88565 A29 1.90446 0.00001 0.00005 0.00019 0.00025 1.90471 A30 1.86287 0.00001 0.00004 -0.00002 0.00002 1.86289 A31 1.89569 0.00000 -0.00005 -0.00002 -0.00007 1.89563 A32 1.89662 0.00003 -0.00023 0.00043 0.00019 1.89681 A33 1.98568 -0.00010 0.00033 -0.00074 -0.00042 1.98527 A34 1.88051 0.00003 -0.00025 0.00043 0.00018 1.88068 A35 1.91175 0.00002 -0.00021 -0.00014 -0.00035 1.91140 A36 1.89084 0.00003 0.00039 0.00012 0.00050 1.89135 D1 -0.09304 0.00104 0.00076 0.00032 0.00108 -0.09196 D2 2.99798 -0.00106 0.00034 -0.00089 -0.00054 2.99743 D3 3.05235 0.00107 0.00165 0.00098 0.00262 3.05498 D4 -0.13981 -0.00103 0.00123 -0.00023 0.00100 -0.13882 D5 2.44029 -0.00006 -0.01459 -0.00069 -0.01527 2.42502 D6 -1.80166 0.00000 -0.01504 0.00005 -0.01499 -1.81666 D7 0.30627 -0.00001 -0.01450 0.00001 -0.01449 0.29178 D8 -0.69758 -0.00002 -0.01372 -0.00004 -0.01376 -0.71134 D9 1.34365 0.00003 -0.01418 0.00070 -0.01349 1.33017 D10 -2.83160 0.00003 -0.01364 0.00066 -0.01298 -2.84458 D11 -0.78540 -0.00378 -0.00000 0.00000 -0.00000 -0.78540 D12 2.35714 -0.00249 -0.00009 0.00092 0.00084 2.35798 D13 2.40648 -0.00169 0.00042 0.00120 0.00162 2.40810 D14 -0.73416 -0.00040 0.00033 0.00213 0.00246 -0.73170 D15 3.11693 0.00075 0.00023 0.00039 0.00062 3.11756 D16 -0.09307 0.00079 0.00021 0.00028 0.00049 -0.09259 D17 -0.02564 -0.00059 0.00032 -0.00057 -0.00024 -0.02589 D18 3.04754 -0.00055 0.00030 -0.00068 -0.00038 3.04715 D19 -3.13713 -0.00065 -0.00015 -0.00040 -0.00054 -3.13767 D20 -0.01588 -0.00074 -0.00008 -0.00050 -0.00058 -0.01646 D21 0.00538 0.00060 -0.00023 0.00050 0.00027 0.00565 D22 3.12663 0.00051 -0.00017 0.00040 0.00023 3.12687 D23 0.02048 0.00023 -0.00020 0.00027 0.00007 0.02055 D24 3.13792 0.00015 -0.00010 0.00021 0.00011 3.13803 D25 -3.05561 0.00019 -0.00019 0.00039 0.00020 -3.05541 D26 0.06183 0.00011 -0.00009 0.00032 0.00024 0.06207 D27 -2.77136 -0.00002 -0.00305 -0.00030 -0.00336 -2.77472 D28 -0.68172 -0.00003 -0.00314 -0.00040 -0.00354 -0.68526 D29 1.39507 -0.00003 -0.00314 -0.00049 -0.00363 1.39144 D30 0.30047 0.00002 -0.00307 -0.00042 -0.00350 0.29697 D31 2.39011 0.00001 -0.00316 -0.00052 -0.00368 2.38644 D32 -1.81628 0.00001 -0.00316 -0.00061 -0.00377 -1.82005 D33 0.00551 0.00012 -0.00002 0.00011 0.00009 0.00560 D34 3.13392 -0.00004 0.00002 -0.00007 -0.00005 3.13387 D35 -3.11166 0.00021 -0.00012 0.00017 0.00005 -3.11161 D36 0.01675 0.00004 -0.00008 -0.00000 -0.00009 0.01666 D37 -0.02648 -0.00013 0.00012 -0.00019 -0.00007 -0.02655 D38 3.13408 -0.00020 0.00015 -0.00021 -0.00007 3.13402 D39 3.12836 0.00004 0.00008 -0.00002 0.00007 3.12842 D40 0.00573 -0.00003 0.00011 -0.00004 0.00007 0.00580 D41 0.02125 -0.00023 0.00000 -0.00011 -0.00011 0.02115 D42 -3.09978 -0.00014 -0.00006 -0.00001 -0.00007 -3.09984 D43 -3.13917 -0.00016 -0.00002 -0.00009 -0.00011 -3.13928 D44 0.02299 -0.00007 -0.00008 0.00001 -0.00007 0.02292 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.020489 0.001800 NO RMS Displacement 0.004784 0.001200 NO Predicted change in Energy=-4.573067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491656 0.365634 0.440188 2 7 0 0.288449 -0.614803 1.006139 3 6 0 1.339377 -0.465036 1.954925 4 6 0 2.338182 0.517226 1.848374 5 6 0 3.294503 0.570615 2.867937 6 6 0 3.294502 -0.313107 3.937821 7 6 0 2.317378 -1.299300 4.010862 8 6 0 1.341968 -1.360564 3.028499 9 1 0 0.551795 -2.100574 3.094904 10 1 0 2.302703 -2.003941 4.833386 11 1 0 4.058994 -0.239865 4.701837 12 1 0 4.074418 1.320861 2.799193 13 6 0 2.470968 1.437680 0.665811 14 1 0 3.483862 1.839502 0.614866 15 1 0 2.268608 0.910376 -0.269790 16 1 0 1.761083 2.263742 0.720601 17 8 0 -0.437998 1.537502 0.760907 18 6 0 -1.449964 -0.126873 -0.630263 19 1 0 -2.404288 0.382241 -0.503305 20 1 0 -1.052564 0.149590 -1.609698 21 1 0 -1.608011 -1.206726 -0.615575 22 1 0 0.064780 -1.564180 0.751234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374816 0.000000 3 C 2.517364 1.423754 0.000000 4 C 3.164483 2.488425 1.404921 0.000000 5 C 4.502331 3.729326 2.393467 1.398895 0.000000 6 C 5.198953 4.209767 2.788812 2.443315 1.387666 7 C 4.838635 3.689642 2.424740 2.824280 2.399507 8 C 3.611272 2.399167 1.398048 2.431303 2.750932 9 H 3.770741 2.576783 2.143554 3.405568 3.835259 10 H 5.720447 4.542549 3.403199 3.907408 3.387477 11 H 6.263920 5.292993 3.872021 3.417108 2.145813 12 H 5.227465 4.614694 3.373821 2.136446 1.084371 13 C 3.158691 3.015277 2.561765 1.504434 2.505867 14 H 4.243530 4.048132 3.421326 2.140686 2.592732 15 H 2.901702 2.806278 2.775713 2.155464 3.318618 16 H 2.959101 3.245952 3.024504 2.157600 3.135141 17 O 1.216148 2.284793 2.931706 3.151305 4.393860 18 C 1.518809 2.436794 3.818111 4.572588 5.935812 19 H 2.132748 3.243971 4.558047 5.295247 6.623970 20 H 2.136195 3.037304 4.336552 4.857014 6.254876 21 H 2.198454 2.564544 3.980536 4.961401 6.271239 22 H 2.032376 1.008128 2.069200 3.271747 4.412357 6 7 8 9 10 6 C 0.000000 7 C 1.390209 0.000000 8 C 2.395082 1.385718 0.000000 9 H 3.380530 2.144365 1.084619 0.000000 10 H 2.155138 1.083180 2.143493 2.469278 0.000000 11 H 1.083297 2.152458 3.382049 4.283096 2.492755 12 H 2.138830 3.379434 3.835219 4.919607 4.281498 13 C 3.801251 4.324814 3.832375 4.701378 5.407564 14 H 3.963788 4.769230 4.544640 5.501982 5.827787 15 H 4.500373 4.817575 4.110297 4.830573 5.876803 16 H 4.397958 4.881655 4.317134 5.113409 5.951595 17 O 5.239187 5.118765 4.087669 4.434279 6.052962 18 C 6.588780 6.091592 4.764810 4.666841 6.888930 19 H 7.258327 6.745325 5.435572 5.277301 7.505324 20 H 7.063005 6.711669 5.433896 5.456234 7.576863 21 H 6.750304 6.068045 4.690983 4.385360 6.754288 22 H 4.706445 3.971088 2.618894 2.453098 4.676073 11 12 13 14 15 11 H 0.000000 12 H 2.460926 0.000000 13 C 4.650321 2.671332 0.000000 14 H 4.621458 2.321428 1.090877 0.000000 15 H 5.407921 3.584425 1.092863 1.767126 0.000000 16 H 5.234375 3.249783 1.090559 1.777394 1.752158 17 O 6.238020 4.956151 2.912231 3.936181 2.963333 18 C 7.667638 6.661524 4.416032 5.455238 3.877319 19 H 8.321930 7.332198 5.123368 6.168000 4.708441 20 H 8.131124 6.862663 4.387755 5.327631 3.661193 21 H 7.831005 7.095022 5.027216 6.059758 4.430560 22 H 5.771899 5.347410 3.848142 4.826362 3.467388 16 17 18 19 20 16 H 0.000000 17 O 2.316248 0.000000 18 C 4.225008 2.393653 0.000000 19 H 4.731628 2.607520 1.089058 0.000000 20 H 4.220965 2.814918 1.092544 1.762211 0.000000 21 H 5.017999 3.285487 1.091457 1.780864 1.770987 22 H 4.187048 3.142183 2.503764 3.385073 3.124015 21 22 21 H 0.000000 22 H 2.189559 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225977 0.7509336 0.6115490 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.8048005286 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.06D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.35D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.001042 0.000296 -0.001389 Rot= 1.000000 0.000194 0.000106 0.000204 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725349885 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002694643 -0.000397560 0.003059395 2 7 0.005453472 -0.000667626 -0.005956993 3 6 -0.004892084 0.003430224 0.004873637 4 6 0.002136672 -0.002391010 -0.001978577 5 6 0.000001404 0.000001763 -0.000002076 6 6 0.000000594 0.000004128 -0.000001674 7 6 -0.000004119 -0.000003593 -0.000004915 8 6 0.000003102 0.000001278 0.000015994 9 1 -0.000001643 0.000001801 -0.000003822 10 1 0.000002543 0.000001262 0.000000609 11 1 0.000000287 -0.000001001 0.000000255 12 1 0.000000625 -0.000001213 0.000000498 13 6 0.000004693 0.000017965 -0.000009474 14 1 -0.000004091 0.000000819 0.000000028 15 1 -0.000003843 -0.000006615 0.000004192 16 1 0.000002370 0.000000757 0.000002819 17 8 -0.000006248 0.000008484 -0.000000749 18 6 -0.000007070 0.000004166 -0.000000730 19 1 0.000000747 0.000000227 -0.000001447 20 1 0.000000739 -0.000000688 0.000000880 21 1 -0.000001498 -0.000002756 -0.000001406 22 1 0.000007991 -0.000000814 0.000003556 ------------------------------------------------------------------- Cartesian Forces: Max 0.005956993 RMS 0.001537907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003771317 RMS 0.000556163 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 36 out of 41 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= -4.19D-07 DEPred=-4.57D-07 R= 9.17D-01 Trust test= 9.17D-01 RLast= 3.61D-02 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 0 0 Eigenvalues --- 0.00025 0.00195 0.00388 0.01679 0.01787 Eigenvalues --- 0.01913 0.02053 0.02125 0.02214 0.02280 Eigenvalues --- 0.02462 0.02511 0.02679 0.04397 0.05692 Eigenvalues --- 0.06016 0.06227 0.06674 0.11713 0.12238 Eigenvalues --- 0.13816 0.14385 0.14500 0.15026 0.15364 Eigenvalues --- 0.15686 0.15900 0.16005 0.16389 0.19905 Eigenvalues --- 0.20507 0.21396 0.22305 0.22602 0.23352 Eigenvalues --- 0.25155 0.27068 0.31217 0.32644 0.33126 Eigenvalues --- 0.34136 0.34250 0.34590 0.34699 0.35125 Eigenvalues --- 0.35472 0.35575 0.35630 0.36223 0.36863 Eigenvalues --- 0.37742 0.42858 0.44076 0.46242 0.46976 Eigenvalues --- 0.47696 0.48136 0.52528 0.882741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-6.20918012D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86664 0.14834 -0.01641 0.00143 Iteration 1 RMS(Cart)= 0.00100391 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59803 0.00000 -0.00001 0.00000 -0.00000 2.59802 R2 2.29819 0.00001 0.00001 -0.00000 0.00000 2.29819 R3 2.87013 0.00001 -0.00001 0.00003 0.00002 2.87015 R4 2.69051 0.00001 0.00001 0.00002 0.00003 2.69053 R5 1.90509 -0.00000 -0.00001 0.00001 0.00000 1.90509 R6 2.65492 0.00001 -0.00001 0.00001 0.00001 2.65492 R7 2.64193 0.00000 -0.00001 0.00002 0.00001 2.64194 R8 2.64353 0.00000 -0.00001 0.00001 0.00000 2.64353 R9 2.84297 0.00001 -0.00001 0.00004 0.00003 2.84299 R10 2.62231 0.00000 0.00001 -0.00001 -0.00001 2.62230 R11 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R12 2.62711 0.00000 -0.00001 0.00002 0.00001 2.62712 R13 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R14 2.61863 -0.00001 0.00001 -0.00002 -0.00001 2.61862 R15 2.04691 -0.00000 -0.00000 -0.00000 -0.00000 2.04691 R16 2.04963 0.00000 -0.00000 0.00000 -0.00000 2.04963 R17 2.06146 -0.00000 0.00000 -0.00001 -0.00001 2.06145 R18 2.06521 0.00000 -0.00001 0.00000 -0.00001 2.06521 R19 2.06086 -0.00000 0.00001 -0.00001 0.00000 2.06086 R20 2.05802 -0.00000 -0.00003 -0.00000 -0.00003 2.05799 R21 2.06461 -0.00000 0.00003 -0.00001 0.00003 2.06464 R22 2.06255 0.00000 0.00001 0.00001 0.00001 2.06257 A1 2.15745 0.00001 -0.00001 0.00001 0.00000 2.15745 A2 2.00083 0.00001 0.00002 -0.00004 -0.00002 2.00081 A3 2.12489 -0.00001 -0.00001 0.00003 0.00002 2.12491 A4 2.23718 -0.00002 -0.00009 0.00008 -0.00001 2.23717 A5 2.02818 -0.00008 0.00007 -0.00000 0.00007 2.02824 A6 2.01676 0.00001 0.00003 -0.00007 -0.00004 2.01672 A7 2.15050 0.00001 -0.00005 0.00005 -0.00000 2.15049 A8 2.03277 -0.00000 0.00004 -0.00003 0.00001 2.03278 A9 2.09991 -0.00000 0.00001 -0.00002 -0.00000 2.09991 A10 2.04589 -0.00000 0.00001 0.00000 0.00001 2.04590 A11 2.15331 0.00001 -0.00002 0.00000 -0.00001 2.15330 A12 2.08198 -0.00001 0.00001 -0.00000 0.00001 2.08199 A13 2.13841 -0.00000 -0.00002 0.00000 -0.00001 2.13840 A14 2.06223 0.00001 0.00002 -0.00000 0.00002 2.06224 A15 2.08230 -0.00000 -0.00000 -0.00000 -0.00000 2.08230 A16 2.08550 -0.00000 0.00001 0.00000 0.00001 2.08551 A17 2.09520 0.00000 -0.00001 0.00002 0.00000 2.09521 A18 2.10241 -0.00000 0.00001 -0.00002 -0.00001 2.10239 A19 2.08158 0.00000 0.00000 -0.00000 -0.00000 2.08158 A20 2.10702 -0.00000 0.00001 -0.00002 -0.00002 2.10701 A21 2.09443 -0.00000 -0.00001 0.00003 0.00002 2.09445 A22 2.11457 -0.00000 -0.00002 0.00002 0.00000 2.11457 A23 2.07453 -0.00001 0.00002 -0.00005 -0.00004 2.07450 A24 2.09390 0.00001 -0.00000 0.00004 0.00004 2.09394 A25 1.92200 0.00000 0.00001 0.00002 0.00002 1.92202 A26 1.94056 -0.00001 0.00003 -0.00008 -0.00005 1.94051 A27 1.94604 -0.00000 -0.00000 -0.00002 -0.00002 1.94601 A28 1.88565 0.00001 -0.00000 0.00004 0.00003 1.88568 A29 1.90471 -0.00000 -0.00004 0.00002 -0.00002 1.90469 A30 1.86289 0.00001 0.00000 0.00003 0.00003 1.86292 A31 1.89563 0.00000 0.00001 0.00000 0.00001 1.89564 A32 1.89681 -0.00000 -0.00001 0.00004 0.00003 1.89684 A33 1.98527 0.00000 0.00004 -0.00011 -0.00007 1.98520 A34 1.88068 -0.00000 -0.00001 0.00007 0.00006 1.88074 A35 1.91140 -0.00000 0.00006 -0.00002 0.00005 1.91144 A36 1.89135 -0.00000 -0.00010 0.00002 -0.00008 1.89127 D1 -0.09196 0.00104 -0.00021 -0.00005 -0.00026 -0.09222 D2 2.99743 -0.00104 0.00010 -0.00001 0.00010 2.99753 D3 3.05498 0.00104 -0.00050 0.00005 -0.00044 3.05453 D4 -0.13882 -0.00105 -0.00018 0.00010 -0.00008 -0.13890 D5 2.42502 0.00000 0.00326 -0.00011 0.00314 2.42816 D6 -1.81666 0.00000 0.00325 -0.00001 0.00324 -1.81341 D7 0.29178 0.00000 0.00314 -0.00002 0.00312 0.29490 D8 -0.71134 0.00000 0.00298 -0.00001 0.00297 -0.70837 D9 1.33017 0.00000 0.00297 0.00010 0.00307 1.33324 D10 -2.84458 -0.00000 0.00286 0.00008 0.00295 -2.84163 D11 -0.78540 -0.00377 0.00000 0.00000 -0.00000 -0.78540 D12 2.35798 -0.00249 -0.00017 0.00003 -0.00014 2.35784 D13 2.40810 -0.00169 -0.00031 -0.00005 -0.00036 2.40774 D14 -0.73170 -0.00042 -0.00049 -0.00002 -0.00050 -0.73221 D15 3.11756 0.00074 -0.00012 0.00014 0.00002 3.11757 D16 -0.09259 0.00078 -0.00010 0.00020 0.00010 -0.09249 D17 -0.02589 -0.00058 0.00005 0.00011 0.00016 -0.02573 D18 3.04715 -0.00054 0.00008 0.00016 0.00024 3.04740 D19 -3.13767 -0.00064 0.00011 -0.00011 -0.00000 -3.13767 D20 -0.01646 -0.00073 0.00012 -0.00009 0.00002 -0.01643 D21 0.00565 0.00060 -0.00006 -0.00008 -0.00014 0.00551 D22 3.12687 0.00051 -0.00005 -0.00006 -0.00011 3.12675 D23 0.02055 0.00023 -0.00002 -0.00007 -0.00009 0.02047 D24 3.13803 0.00015 -0.00002 -0.00004 -0.00005 3.13797 D25 -3.05541 0.00019 -0.00004 -0.00013 -0.00017 -3.05557 D26 0.06207 0.00011 -0.00004 -0.00009 -0.00013 0.06193 D27 -2.77472 -0.00002 0.00041 -0.00001 0.00040 -2.77432 D28 -0.68526 -0.00002 0.00044 -0.00000 0.00043 -0.68483 D29 1.39144 -0.00002 0.00046 -0.00004 0.00042 1.39186 D30 0.29697 0.00002 0.00044 0.00005 0.00049 0.29746 D31 2.38644 0.00002 0.00046 0.00006 0.00052 2.38695 D32 -1.82005 0.00002 0.00048 0.00002 0.00051 -1.81954 D33 0.00560 0.00012 -0.00002 0.00001 -0.00001 0.00559 D34 3.13387 -0.00004 0.00001 0.00000 0.00001 3.13388 D35 -3.11161 0.00021 -0.00002 -0.00003 -0.00005 -3.11166 D36 0.01666 0.00005 0.00001 -0.00003 -0.00002 0.01664 D37 -0.02655 -0.00012 0.00002 0.00002 0.00004 -0.02651 D38 3.13402 -0.00020 0.00002 0.00003 0.00005 3.13406 D39 3.12842 0.00004 -0.00001 0.00003 0.00002 3.12844 D40 0.00580 -0.00003 -0.00001 0.00004 0.00003 0.00583 D41 0.02115 -0.00023 0.00002 0.00001 0.00003 0.02118 D42 -3.09984 -0.00014 0.00001 -0.00000 0.00001 -3.09983 D43 -3.13928 -0.00016 0.00002 0.00000 0.00002 -3.13925 D44 0.02292 -0.00007 0.00001 -0.00001 -0.00000 0.02292 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004619 0.001800 NO RMS Displacement 0.001004 0.001200 YES Predicted change in Energy=-2.161491D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491867 0.365550 0.440469 2 7 0 0.288375 -0.614887 1.006227 3 6 0 1.339393 -0.465130 1.954938 4 6 0 2.338099 0.517238 1.848394 5 6 0 3.294535 0.570601 2.867852 6 6 0 3.294669 -0.313185 3.937680 7 6 0 2.317572 -1.299407 4.010785 8 6 0 1.342079 -1.360665 3.028511 9 1 0 0.551909 -2.100677 3.094938 10 1 0 2.302998 -2.004057 4.833302 11 1 0 4.059234 -0.239966 4.701626 12 1 0 4.074405 1.320891 2.799092 13 6 0 2.470595 1.437916 0.665956 14 1 0 3.483549 1.839532 0.614645 15 1 0 2.267684 0.910819 -0.269639 16 1 0 1.760926 2.264131 0.721250 17 8 0 -0.438464 1.537345 0.761507 18 6 0 -1.449805 -0.126850 -0.630374 19 1 0 -2.403287 0.384299 -0.505445 20 1 0 -1.050629 0.147146 -1.609797 21 1 0 -1.609896 -1.206388 -0.614080 22 1 0 0.065017 -1.564256 0.751017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374815 0.000000 3 C 2.517371 1.423769 0.000000 4 C 3.164486 2.488438 1.404924 0.000000 5 C 4.502341 3.729347 2.393477 1.398896 0.000000 6 C 5.198944 4.209779 2.788809 2.443306 1.387664 7 C 4.838614 3.689658 2.424739 2.824279 2.399517 8 C 3.611251 2.399190 1.398052 2.431306 2.750942 9 H 3.770669 2.576768 2.143535 3.405557 3.835269 10 H 5.720427 4.542577 3.403206 3.907407 3.387477 11 H 6.263915 5.293007 3.872019 3.417103 2.145812 12 H 5.227487 4.614719 3.373835 2.136456 1.084371 13 C 3.158638 3.015273 2.561772 1.504448 2.505884 14 H 4.243453 4.048042 3.421295 2.140714 2.592847 15 H 2.901154 2.805936 2.775554 2.155441 3.318737 16 H 2.959480 3.246284 3.024656 2.157596 3.134948 17 O 1.216150 2.284794 2.931716 3.151388 4.393923 18 C 1.518818 2.436783 3.818101 4.572456 5.935721 19 H 2.132752 3.244775 4.558801 5.295184 6.624123 20 H 2.136236 3.035985 4.335253 4.855876 6.253727 21 H 2.198420 2.564898 3.980907 4.961988 6.271761 22 H 2.032415 1.008128 2.069187 3.271659 4.412300 6 7 8 9 10 6 C 0.000000 7 C 1.390214 0.000000 8 C 2.395080 1.385713 0.000000 9 H 3.380543 2.144382 1.084619 0.000000 10 H 2.155133 1.083180 2.143499 2.469323 0.000000 11 H 1.083298 2.152455 3.382043 4.283108 2.492734 12 H 2.138826 3.379441 3.835229 4.919616 4.281491 13 C 3.801267 4.324839 3.832397 4.701377 5.407590 14 H 3.963891 4.769298 4.544657 5.501964 5.827859 15 H 4.500490 4.817636 4.110253 4.830462 5.876883 16 H 4.397766 4.881567 4.317178 5.113478 5.951491 17 O 5.239162 5.118662 4.087554 4.434066 6.052822 18 C 6.588768 6.091664 4.764908 4.666990 6.889063 19 H 7.259100 6.746681 5.437049 5.279303 7.507035 20 H 7.061728 6.710308 5.432535 5.454847 7.575487 21 H 6.750636 6.068199 4.691101 4.385199 6.754331 22 H 4.706447 3.971175 2.619029 2.453319 4.676220 11 12 13 14 15 11 H 0.000000 12 H 2.460922 0.000000 13 C 4.650343 2.671362 0.000000 14 H 4.621595 2.321618 1.090873 0.000000 15 H 5.408089 3.584621 1.092859 1.767142 0.000000 16 H 5.234129 3.249510 1.090559 1.777380 1.752175 17 O 6.238001 4.956268 2.912325 3.936378 2.962943 18 C 7.667628 6.661388 4.415710 5.454788 3.876417 19 H 8.322708 7.331962 5.122208 6.166615 4.706463 20 H 8.129859 6.861629 4.386816 5.326451 3.659292 21 H 7.831331 7.095644 5.028045 6.060575 4.431346 22 H 5.771899 5.347324 3.847996 4.826047 3.466912 16 17 18 19 20 16 H 0.000000 17 O 2.316712 0.000000 18 C 4.225218 2.393677 0.000000 19 H 4.730668 2.606763 1.089040 0.000000 20 H 4.221403 2.816111 1.092559 1.762248 0.000000 21 H 5.018969 3.285204 1.091465 1.780886 1.770955 22 H 4.187307 3.142218 2.503810 3.386457 3.122019 21 22 21 H 0.000000 22 H 2.190182 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3226258 0.7509251 0.6115621 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.8045102416 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.06D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.36D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000204 0.000019 0.000201 Rot= 1.000000 -0.000040 -0.000019 -0.000037 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725349908 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002700298 -0.000391510 0.003050535 2 7 0.005463756 -0.000668906 -0.005949982 3 6 -0.004897778 0.003442925 0.004881198 4 6 0.002135703 -0.002387769 -0.001982271 5 6 -0.000000902 0.000001665 -0.000002486 6 6 0.000000400 0.000000698 0.000000022 7 6 0.000000132 -0.000000774 -0.000002947 8 6 0.000001886 -0.000001544 0.000004751 9 1 0.000000211 0.000000493 -0.000001391 10 1 0.000001295 0.000000389 0.000000339 11 1 0.000000302 -0.000000527 -0.000000124 12 1 0.000000065 -0.000000210 -0.000000159 13 6 0.000000400 0.000003574 -0.000004896 14 1 -0.000001580 0.000000345 0.000000684 15 1 -0.000001111 -0.000000592 0.000001637 16 1 -0.000001048 0.000000416 0.000000946 17 8 0.000000139 0.000002975 0.000002435 18 6 -0.000001527 0.000003717 -0.000001414 19 1 -0.000000690 -0.000001354 0.000001439 20 1 -0.000000091 -0.000001703 0.000001034 21 1 0.000000313 -0.000001745 0.000001086 22 1 0.000000424 -0.000000563 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.005949982 RMS 0.001538955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003769474 RMS 0.000555885 Search for a local minimum. Step number 7 out of a maximum of 112 on scan point 36 out of 41 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= -2.26D-08 DEPred=-2.16D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.70D-03 DXMaxT set to 1.70D+00 ITU= 0 0 1 1 1 0 0 Eigenvalues --- 0.00023 0.00197 0.00382 0.01662 0.01809 Eigenvalues --- 0.01913 0.02051 0.02125 0.02217 0.02280 Eigenvalues --- 0.02462 0.02495 0.02652 0.04408 0.05690 Eigenvalues --- 0.06005 0.06208 0.06667 0.11687 0.12227 Eigenvalues --- 0.13721 0.14153 0.14426 0.15041 0.15358 Eigenvalues --- 0.15649 0.15891 0.15964 0.16401 0.19810 Eigenvalues --- 0.20490 0.21340 0.22253 0.22620 0.23359 Eigenvalues --- 0.25186 0.27105 0.31121 0.32639 0.33127 Eigenvalues --- 0.34122 0.34251 0.34566 0.34678 0.35113 Eigenvalues --- 0.35472 0.35573 0.35627 0.36221 0.36843 Eigenvalues --- 0.37753 0.42860 0.44125 0.46244 0.46919 Eigenvalues --- 0.47684 0.48134 0.53050 0.880971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-3.19183752D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.48700 -0.42087 -0.06613 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019666 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59802 -0.00000 0.00000 -0.00000 -0.00000 2.59802 R2 2.29819 0.00000 -0.00000 0.00001 0.00001 2.29820 R3 2.87015 0.00000 0.00001 -0.00001 0.00000 2.87015 R4 2.69053 0.00000 0.00001 -0.00000 0.00000 2.69054 R5 1.90509 0.00000 0.00000 -0.00000 0.00000 1.90509 R6 2.65492 -0.00000 0.00001 -0.00001 -0.00000 2.65492 R7 2.64194 -0.00000 0.00001 -0.00000 0.00001 2.64194 R8 2.64353 -0.00000 0.00000 -0.00001 -0.00001 2.64353 R9 2.84299 0.00000 0.00002 -0.00000 0.00001 2.84301 R10 2.62230 0.00000 -0.00001 0.00001 0.00000 2.62231 R11 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R12 2.62712 0.00000 0.00001 -0.00001 0.00000 2.62712 R13 2.04714 0.00000 0.00000 -0.00000 0.00000 2.04714 R14 2.61862 -0.00000 -0.00001 0.00001 -0.00000 2.61861 R15 2.04691 0.00000 -0.00000 0.00000 0.00000 2.04691 R16 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R17 2.06145 -0.00000 -0.00000 0.00000 -0.00000 2.06145 R18 2.06521 -0.00000 0.00000 -0.00000 -0.00000 2.06520 R19 2.06086 0.00000 -0.00001 0.00001 0.00000 2.06086 R20 2.05799 -0.00000 -0.00001 0.00000 -0.00001 2.05798 R21 2.06464 -0.00000 0.00000 -0.00000 0.00000 2.06464 R22 2.06257 0.00000 0.00001 0.00000 0.00001 2.06258 A1 2.15745 -0.00000 0.00001 -0.00001 -0.00000 2.15745 A2 2.00081 -0.00000 -0.00003 0.00001 -0.00001 2.00080 A3 2.12491 0.00000 0.00002 -0.00000 0.00002 2.12493 A4 2.23717 -0.00003 0.00003 -0.00002 0.00001 2.23719 A5 2.02824 -0.00008 0.00000 -0.00000 -0.00000 2.02824 A6 2.01672 0.00002 -0.00003 0.00002 -0.00001 2.01671 A7 2.15049 -0.00000 0.00002 -0.00001 0.00001 2.15050 A8 2.03278 0.00000 -0.00001 0.00001 -0.00000 2.03278 A9 2.09991 -0.00000 -0.00001 0.00000 -0.00000 2.09991 A10 2.04590 -0.00000 0.00000 0.00000 0.00001 2.04590 A11 2.15330 0.00001 -0.00000 -0.00001 -0.00001 2.15329 A12 2.08199 -0.00001 0.00000 0.00001 0.00001 2.08200 A13 2.13840 -0.00000 0.00000 -0.00000 -0.00000 2.13839 A14 2.06224 0.00000 0.00000 0.00000 0.00001 2.06225 A15 2.08230 -0.00000 -0.00000 -0.00000 -0.00000 2.08230 A16 2.08551 -0.00000 0.00000 -0.00000 0.00000 2.08551 A17 2.09521 0.00000 0.00001 0.00000 0.00001 2.09521 A18 2.10239 -0.00000 -0.00001 0.00000 -0.00001 2.10239 A19 2.08158 0.00000 -0.00000 0.00000 0.00000 2.08158 A20 2.10701 0.00000 -0.00001 0.00000 -0.00001 2.10700 A21 2.09445 -0.00000 0.00001 -0.00001 0.00001 2.09445 A22 2.11457 -0.00000 0.00001 -0.00001 -0.00000 2.11457 A23 2.07450 -0.00000 -0.00002 0.00001 -0.00001 2.07448 A24 2.09394 0.00000 0.00002 -0.00000 0.00001 2.09395 A25 1.92202 -0.00000 0.00001 -0.00001 -0.00000 1.92202 A26 1.94051 -0.00000 -0.00003 0.00002 -0.00002 1.94049 A27 1.94601 -0.00000 -0.00001 -0.00000 -0.00001 1.94600 A28 1.88568 0.00000 0.00002 -0.00000 0.00001 1.88569 A29 1.90469 0.00000 0.00001 -0.00000 0.00001 1.90469 A30 1.86292 0.00000 0.00002 -0.00001 0.00001 1.86293 A31 1.89564 0.00000 0.00000 0.00000 0.00001 1.89565 A32 1.89684 0.00000 0.00003 -0.00001 0.00002 1.89687 A33 1.98520 -0.00000 -0.00006 0.00002 -0.00004 1.98516 A34 1.88074 0.00000 0.00004 -0.00001 0.00004 1.88078 A35 1.91144 0.00000 -0.00000 0.00000 0.00000 1.91145 A36 1.89127 -0.00000 -0.00000 -0.00002 -0.00002 1.89125 D1 -0.09222 0.00104 -0.00006 0.00001 -0.00005 -0.09227 D2 2.99753 -0.00104 0.00001 0.00001 0.00003 2.99756 D3 3.05453 0.00104 -0.00004 -0.00001 -0.00005 3.05448 D4 -0.13890 -0.00104 0.00003 -0.00000 0.00002 -0.13887 D5 2.42816 -0.00000 0.00052 0.00003 0.00055 2.42871 D6 -1.81341 0.00000 0.00059 0.00002 0.00061 -1.81281 D7 0.29490 -0.00000 0.00056 0.00001 0.00057 0.29547 D8 -0.70837 -0.00000 0.00054 0.00001 0.00055 -0.70782 D9 1.33324 0.00000 0.00060 0.00000 0.00060 1.33384 D10 -2.84163 0.00000 0.00058 -0.00001 0.00057 -2.84106 D11 -0.78540 -0.00377 -0.00000 0.00000 -0.00000 -0.78540 D12 2.35784 -0.00249 -0.00001 0.00004 0.00003 2.35787 D13 2.40774 -0.00169 -0.00007 -0.00001 -0.00007 2.40767 D14 -0.73221 -0.00041 -0.00008 0.00004 -0.00004 -0.73225 D15 3.11757 0.00074 0.00005 -0.00001 0.00004 3.11761 D16 -0.09249 0.00078 0.00008 -0.00001 0.00007 -0.09241 D17 -0.02573 -0.00058 0.00006 -0.00006 0.00001 -0.02572 D18 3.04740 -0.00055 0.00009 -0.00005 0.00004 3.04744 D19 -3.13767 -0.00064 -0.00004 -0.00000 -0.00004 -3.13771 D20 -0.01643 -0.00073 -0.00003 -0.00001 -0.00003 -0.01647 D21 0.00551 0.00060 -0.00005 0.00004 -0.00001 0.00550 D22 3.12675 0.00051 -0.00004 0.00004 -0.00000 3.12675 D23 0.02047 0.00023 -0.00004 0.00004 0.00000 0.02047 D24 3.13797 0.00015 -0.00002 0.00002 -0.00000 3.13797 D25 -3.05557 0.00020 -0.00007 0.00003 -0.00003 -3.05561 D26 0.06193 0.00011 -0.00005 0.00001 -0.00004 0.06190 D27 -2.77432 -0.00002 -0.00003 -0.00004 -0.00007 -2.77439 D28 -0.68483 -0.00002 -0.00002 -0.00004 -0.00006 -0.68489 D29 1.39186 -0.00002 -0.00003 -0.00003 -0.00007 1.39179 D30 0.29746 0.00002 0.00001 -0.00004 -0.00003 0.29743 D31 2.38695 0.00002 0.00001 -0.00003 -0.00002 2.38693 D32 -1.81954 0.00002 -0.00000 -0.00003 -0.00003 -1.81957 D33 0.00559 0.00012 -0.00000 -0.00000 -0.00000 0.00558 D34 3.13388 -0.00004 0.00000 -0.00001 -0.00000 3.13387 D35 -3.11166 0.00021 -0.00002 0.00002 -0.00000 -3.11166 D36 0.01664 0.00005 -0.00002 0.00002 -0.00000 0.01664 D37 -0.02651 -0.00013 0.00002 -0.00002 0.00000 -0.02651 D38 3.13406 -0.00020 0.00002 -0.00000 0.00002 3.13408 D39 3.12844 0.00004 0.00001 -0.00001 0.00000 3.12844 D40 0.00583 -0.00003 0.00002 -0.00000 0.00002 0.00584 D41 0.02118 -0.00023 0.00001 -0.00000 0.00001 0.02119 D42 -3.09983 -0.00014 -0.00000 -0.00000 -0.00000 -3.09983 D43 -3.13925 -0.00016 0.00000 -0.00001 -0.00001 -3.13926 D44 0.02292 -0.00007 -0.00001 -0.00001 -0.00002 0.02290 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001051 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-7.398971D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3748 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2162 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5188 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4238 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0081 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4049 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3981 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3989 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5044 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3877 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0844 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3902 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0833 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3857 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0846 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0909 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0929 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0906 -DE/DX = 0.0 ! ! R20 R(18,19) 1.089 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.6129 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.6381 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.7484 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.1805 -DE/DX = 0.0 ! ! A5 A(1,2,22) 116.2099 -DE/DX = -0.0001 ! ! A6 A(3,2,22) 115.5494 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.2141 -DE/DX = 0.0 ! ! A8 A(2,3,8) 116.4699 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.316 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.2213 -DE/DX = 0.0 ! ! A11 A(3,4,13) 123.3752 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.2892 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.5212 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.1577 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.3069 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.4908 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.0465 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.4583 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.2656 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.7226 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0029 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.1561 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.8599 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.9737 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.1239 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.1831 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.4983 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.0415 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.1306 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.7373 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.6121 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.6811 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.7434 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.7587 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.5177 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.3617 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -5.284 -DE/DX = 0.001 ! ! D2 D(17,1,2,22) 171.746 -DE/DX = -0.001 ! ! D3 D(18,1,2,3) 175.0119 -DE/DX = 0.001 ! ! D4 D(18,1,2,22) -7.9581 -DE/DX = -0.001 ! ! D5 D(2,1,18,19) 139.1236 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -103.901 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 16.8968 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -40.5866 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 76.3888 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -162.8134 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -45.0001 -DE/DX = -0.0038 ! ! D12 D(1,2,3,8) 135.0943 -DE/DX = -0.0025 ! ! D13 D(22,2,3,4) 137.9533 -DE/DX = -0.0017 ! ! D14 D(22,2,3,8) -41.9523 -DE/DX = -0.0004 ! ! D15 D(2,3,4,5) 178.6238 -DE/DX = 0.0007 ! ! D16 D(2,3,4,13) -5.2991 -DE/DX = 0.0008 ! ! D17 D(8,3,4,5) -1.474 -DE/DX = -0.0006 ! ! D18 D(8,3,4,13) 174.6031 -DE/DX = -0.0005 ! ! D19 D(2,3,8,7) -179.7755 -DE/DX = -0.0006 ! ! D20 D(2,3,8,9) -0.9416 -DE/DX = -0.0007 ! ! D21 D(4,3,8,7) 0.3159 -DE/DX = 0.0006 ! ! D22 D(4,3,8,9) 179.1498 -DE/DX = 0.0005 ! ! D23 D(3,4,5,6) 1.1726 -DE/DX = 0.0002 ! ! D24 D(3,4,5,12) 179.7927 -DE/DX = 0.0001 ! ! D25 D(13,4,5,6) -175.0715 -DE/DX = 0.0002 ! ! D26 D(13,4,5,12) 3.5486 -DE/DX = 0.0001 ! ! D27 D(3,4,13,14) -158.9568 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -39.2378 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 79.7477 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 17.0434 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 136.7623 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -104.2522 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.32 -DE/DX = 0.0001 ! ! D34 D(4,5,6,11) 179.558 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -178.2847 -DE/DX = 0.0002 ! ! D36 D(12,5,6,11) 0.9532 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -1.5188 -DE/DX = -0.0001 ! ! D38 D(5,6,7,10) 179.5687 -DE/DX = -0.0002 ! ! D39 D(11,6,7,8) 179.2465 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.3339 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 1.2136 -DE/DX = -0.0002 ! ! D42 D(6,7,8,9) -177.6074 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) -179.8659 -DE/DX = -0.0002 ! ! D44 D(10,7,8,9) 1.3131 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02560042 RMS(Int)= 0.01153351 Iteration 2 RMS(Cart)= 0.00069506 RMS(Int)= 0.01152660 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.01152660 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01152660 Iteration 1 RMS(Cart)= 0.01395249 RMS(Int)= 0.00633181 Iteration 2 RMS(Cart)= 0.00764045 RMS(Int)= 0.00707104 Iteration 3 RMS(Cart)= 0.00418966 RMS(Int)= 0.00799331 Iteration 4 RMS(Cart)= 0.00229897 RMS(Int)= 0.00860670 Iteration 5 RMS(Cart)= 0.00126193 RMS(Int)= 0.00896868 Iteration 6 RMS(Cart)= 0.00069281 RMS(Int)= 0.00917405 Iteration 7 RMS(Cart)= 0.00038040 RMS(Int)= 0.00928867 Iteration 8 RMS(Cart)= 0.00020887 RMS(Int)= 0.00935215 Iteration 9 RMS(Cart)= 0.00011469 RMS(Int)= 0.00938716 Iteration 10 RMS(Cart)= 0.00006298 RMS(Int)= 0.00940643 Iteration 11 RMS(Cart)= 0.00003458 RMS(Int)= 0.00941703 Iteration 12 RMS(Cart)= 0.00001899 RMS(Int)= 0.00942285 Iteration 13 RMS(Cart)= 0.00001043 RMS(Int)= 0.00942605 Iteration 14 RMS(Cart)= 0.00000573 RMS(Int)= 0.00942781 Iteration 15 RMS(Cart)= 0.00000314 RMS(Int)= 0.00942877 Iteration 16 RMS(Cart)= 0.00000173 RMS(Int)= 0.00942930 Iteration 17 RMS(Cart)= 0.00000095 RMS(Int)= 0.00942959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448031 0.372530 0.410462 2 7 0 0.257217 -0.623768 1.043741 3 6 0 1.337991 -0.490206 1.961021 4 6 0 2.317542 0.511673 1.855877 5 6 0 3.285996 0.569399 2.863629 6 6 0 3.309789 -0.321135 3.927340 7 6 0 2.341546 -1.315141 4.009217 8 6 0 1.354802 -1.381236 3.038486 9 1 0 0.568362 -2.124202 3.115445 10 1 0 2.340887 -2.020476 4.831287 11 1 0 4.082062 -0.243106 4.683022 12 1 0 4.054263 1.331299 2.791798 13 6 0 2.418712 1.448830 0.683273 14 1 0 3.423566 1.869372 0.624505 15 1 0 2.213702 0.929440 -0.256169 16 1 0 1.694990 2.261306 0.757392 17 8 0 -0.318163 1.555321 0.663642 18 6 0 -1.425709 -0.116349 -0.644059 19 1 0 -2.343331 0.465183 -0.563425 20 1 0 -0.997606 0.071318 -1.631946 21 1 0 -1.659838 -1.180007 -0.566992 22 1 0 -0.001658 -1.570045 0.811307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375146 0.000000 3 C 2.517622 1.423838 0.000000 4 C 3.123616 2.488721 1.405111 0.000000 5 C 4.472107 3.729497 2.394199 1.398857 0.000000 6 C 5.193343 4.210098 2.789800 2.443171 1.387479 7 C 4.856028 3.690051 2.425438 2.823951 2.399136 8 C 3.637638 2.399470 1.398266 2.430748 2.750467 9 H 3.818856 2.576833 2.143588 3.404993 3.834637 10 H 5.748759 4.542904 3.403815 3.907094 3.387088 11 H 6.257436 5.293270 3.873018 3.417012 2.145711 12 H 5.182725 4.614710 3.374345 2.136337 1.084381 13 C 3.074258 3.016233 2.561339 1.504493 2.505900 14 H 4.156394 4.051824 3.421039 2.140774 2.592784 15 H 2.799887 2.816035 2.774562 2.155470 3.318521 16 H 2.877563 3.236176 3.024398 2.157650 3.135296 17 O 1.216536 2.285600 2.934317 3.075316 4.336122 18 C 1.518839 2.436879 3.816313 4.544889 5.913906 19 H 2.132886 3.245249 4.564835 5.251563 6.591273 20 H 2.136397 3.035956 4.322006 4.832083 6.229569 21 H 2.198696 2.564949 3.981665 4.954960 6.268242 22 H 2.033107 1.008207 2.069433 3.286847 4.426954 6 7 8 9 10 6 C 0.000000 7 C 1.390053 0.000000 8 C 2.394964 1.385768 0.000000 9 H 3.380184 2.144199 1.084624 0.000000 10 H 2.154913 1.083188 2.143625 2.469153 0.000000 11 H 1.083304 2.152363 3.381979 4.282745 2.492532 12 H 2.138746 3.379224 3.834813 4.919018 4.281304 13 C 3.801416 4.325205 3.832519 4.701682 5.408157 14 H 3.964844 4.771600 4.546817 5.505053 5.830963 15 H 4.501898 4.821618 4.114812 4.837318 5.882209 16 H 4.396038 4.876820 4.311291 5.105133 5.945373 17 O 5.228274 5.148445 4.130625 4.509563 6.101323 18 C 6.585177 6.105922 4.784591 4.705492 6.913201 19 H 7.262440 6.784296 5.482628 5.358820 7.564609 20 H 7.043673 6.700368 5.427400 5.459880 7.569314 21 H 6.755285 6.080380 4.704043 4.406441 6.771529 22 H 4.715413 3.972683 2.614566 2.437430 4.674467 11 12 13 14 15 11 H 0.000000 12 H 2.460945 0.000000 13 C 4.650524 2.671089 0.000000 14 H 4.622525 2.320444 1.090890 0.000000 15 H 5.409365 3.583191 1.092861 1.767153 0.000000 16 H 5.232663 3.251137 1.090588 1.777426 1.752208 17 O 6.225089 4.867992 2.739016 3.755089 2.765523 18 C 7.663510 6.628037 4.357885 5.391457 3.806500 19 H 8.325415 7.275773 5.019847 6.053100 4.590913 20 H 8.110530 6.832162 4.350748 5.279330 3.597448 21 H 7.836443 7.087953 5.010840 6.046435 4.421616 22 H 5.781670 5.365690 3.871458 4.857638 3.506387 16 17 18 19 20 16 H 0.000000 17 O 2.135413 0.000000 18 C 4.166061 2.393996 0.000000 19 H 4.612878 2.606798 1.089362 0.000000 20 H 4.213674 2.816670 1.092892 1.762907 0.000000 21 H 4.985127 3.285813 1.091844 1.781523 1.771579 22 H 4.190557 3.144820 2.501847 3.393445 3.107326 21 22 21 H 0.000000 22 H 2.191209 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3596065 0.7571753 0.6107463 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 588.2431501861 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.17D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.51D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.031543 -0.005261 -0.021473 Rot= 0.999992 0.002269 0.001884 0.002858 Ang= 0.47 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.722914433 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003262408 -0.000679200 0.002556264 2 7 0.007358249 -0.000677083 -0.006505024 3 6 -0.007795000 0.006822973 0.006995964 4 6 0.002899633 -0.002290873 -0.003575788 5 6 0.000038509 -0.000301081 0.000238216 6 6 0.000181938 0.000422163 0.000189792 7 6 -0.000409577 -0.000243033 -0.000398296 8 6 0.000654199 -0.001419436 -0.000537831 9 1 0.000014488 -0.000160234 0.000039678 10 1 -0.000070323 -0.000007769 -0.000028129 11 1 0.000029434 -0.000046813 -0.000025018 12 1 -0.000063155 -0.000024077 -0.000078222 13 6 0.003639101 0.000991716 0.000196245 14 1 0.000789214 -0.000624770 0.000079693 15 1 0.000195436 0.000485973 0.000077136 16 1 0.001968658 -0.000884889 -0.000340119 17 8 -0.005885554 -0.001437608 0.000786804 18 6 -0.000131561 0.000001382 -0.000064328 19 1 0.000145753 -0.000167513 -0.000063363 20 1 -0.000089138 -0.000041213 0.000127255 21 1 0.000015606 0.000257283 0.000011813 22 1 -0.000223503 0.000024100 0.000317257 ------------------------------------------------------------------- Cartesian Forces: Max 0.007795000 RMS 0.002331607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014887796 RMS 0.003533850 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 37 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00023 0.00197 0.00384 0.01663 0.01812 Eigenvalues --- 0.01914 0.02050 0.02125 0.02216 0.02280 Eigenvalues --- 0.02462 0.02496 0.02654 0.04407 0.05689 Eigenvalues --- 0.06005 0.06208 0.06667 0.11658 0.12227 Eigenvalues --- 0.13720 0.14153 0.14420 0.15041 0.15360 Eigenvalues --- 0.15649 0.15890 0.15964 0.16402 0.19803 Eigenvalues --- 0.20492 0.21340 0.22246 0.22619 0.23360 Eigenvalues --- 0.25184 0.27108 0.31121 0.32638 0.33128 Eigenvalues --- 0.34122 0.34251 0.34567 0.34679 0.35112 Eigenvalues --- 0.35471 0.35573 0.35627 0.36219 0.36820 Eigenvalues --- 0.37742 0.42862 0.44119 0.46246 0.46917 Eigenvalues --- 0.47684 0.48132 0.53088 0.880981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.81881773D-03 EMin= 2.28968793D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06010384 RMS(Int)= 0.00090515 Iteration 2 RMS(Cart)= 0.00162254 RMS(Int)= 0.00010268 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00010268 Iteration 1 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000689 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000742 Iteration 5 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000773 Iteration 6 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59865 0.00168 0.00000 0.00003 0.00003 2.59868 R2 2.29892 -0.00186 0.00000 -0.00203 -0.00203 2.29689 R3 2.87019 0.00001 0.00000 0.00183 0.00183 2.87202 R4 2.69066 0.00365 0.00000 -0.00030 -0.00030 2.69036 R5 1.90524 -0.00004 0.00000 0.00003 0.00003 1.90526 R6 2.65527 0.00657 0.00000 0.00169 0.00171 2.65698 R7 2.64234 0.00120 0.00000 0.00410 0.00410 2.64644 R8 2.64346 0.00077 0.00000 0.00240 0.00241 2.64587 R9 2.84308 0.00041 0.00000 0.00173 0.00173 2.84481 R10 2.62196 -0.00085 0.00000 -0.00163 -0.00164 2.62032 R11 2.04918 -0.00006 0.00000 0.00003 0.00003 2.04921 R12 2.62682 -0.00119 0.00000 0.00053 0.00051 2.62733 R13 2.04715 0.00000 0.00000 -0.00015 -0.00015 2.04700 R14 2.61872 -0.00109 0.00000 -0.00265 -0.00266 2.61606 R15 2.04693 -0.00002 0.00000 -0.00009 -0.00009 2.04684 R16 2.04964 0.00010 0.00000 0.00035 0.00035 2.05000 R17 2.06148 0.00048 0.00000 0.00044 0.00044 2.06192 R18 2.06521 -0.00033 0.00000 -0.00075 -0.00075 2.06446 R19 2.06091 -0.00199 0.00000 -0.00166 -0.00166 2.05925 R20 2.05860 -0.00022 0.00000 -0.00099 -0.00099 2.05761 R21 2.06527 -0.00016 0.00000 -0.00052 -0.00052 2.06475 R22 2.06329 -0.00025 0.00000 -0.00093 -0.00093 2.06236 A1 2.15774 0.00486 0.00000 0.00707 0.00701 2.16475 A2 2.00056 -0.00241 0.00000 -0.00375 -0.00381 1.99675 A3 2.12487 -0.00246 0.00000 -0.00342 -0.00349 2.12138 A4 2.23700 0.01419 0.00000 0.03930 0.03925 2.27624 A5 2.02879 -0.00685 0.00000 -0.01713 -0.01719 2.01160 A6 2.01691 -0.00721 0.00000 -0.02275 -0.02280 1.99411 A7 2.15058 0.01489 0.00000 0.02753 0.02735 2.17793 A8 2.03284 -0.01193 0.00000 -0.02211 -0.02230 2.01054 A9 2.09861 -0.00279 0.00000 -0.00387 -0.00402 2.09459 A10 2.04672 -0.00156 0.00000 -0.00318 -0.00325 2.04347 A11 2.15238 0.00949 0.00000 0.01530 0.01517 2.16755 A12 2.08200 -0.00801 0.00000 -0.01373 -0.01385 2.06815 A13 2.13849 0.00212 0.00000 0.00607 0.00607 2.14456 A14 2.06209 -0.00113 0.00000 -0.00441 -0.00441 2.05768 A15 2.08242 -0.00100 0.00000 -0.00179 -0.00180 2.08062 A16 2.08539 -0.00029 0.00000 -0.00304 -0.00308 2.08230 A17 2.09530 0.00016 0.00000 0.00099 0.00098 2.09629 A18 2.10247 0.00013 0.00000 0.00199 0.00199 2.10446 A19 2.08154 0.00011 0.00000 -0.00140 -0.00144 2.08010 A20 2.10687 0.00003 0.00000 0.00140 0.00142 2.10829 A21 2.09456 -0.00014 0.00000 0.00001 0.00003 2.09459 A22 2.11525 0.00242 0.00000 0.00546 0.00545 2.12070 A23 2.07426 -0.00112 0.00000 -0.00301 -0.00301 2.07125 A24 2.09355 -0.00131 0.00000 -0.00254 -0.00255 2.09100 A25 1.92204 -0.00133 0.00000 -0.00635 -0.00635 1.91569 A26 1.94049 0.00062 0.00000 0.00237 0.00235 1.94285 A27 1.94600 0.00114 0.00000 0.00847 0.00846 1.95446 A28 1.88567 -0.00016 0.00000 -0.00252 -0.00252 1.88315 A29 1.90470 -0.00001 0.00000 -0.00078 -0.00077 1.90393 A30 1.86293 -0.00025 0.00000 -0.00136 -0.00138 1.86155 A31 1.89547 0.00010 0.00000 0.00029 0.00029 1.89577 A32 1.89670 0.00005 0.00000 -0.00157 -0.00157 1.89513 A33 1.98514 -0.00003 0.00000 0.00169 0.00169 1.98683 A34 1.88095 -0.00005 0.00000 0.00018 0.00018 1.88112 A35 1.91155 -0.00007 0.00000 0.00029 0.00029 1.91183 A36 1.89134 -0.00000 0.00000 -0.00096 -0.00096 1.89038 D1 -0.13585 -0.00091 0.00000 -0.05743 -0.05750 -0.19336 D2 3.04109 -0.00562 0.00000 -0.03562 -0.03563 3.00546 D3 3.01090 0.00103 0.00000 -0.03639 -0.03638 2.97453 D4 -0.09534 -0.00368 0.00000 -0.01458 -0.01451 -0.10985 D5 2.42871 -0.00095 0.00000 -0.00044 -0.00041 2.42830 D6 -1.81280 -0.00092 0.00000 -0.00093 -0.00090 -1.81370 D7 0.29548 -0.00092 0.00000 -0.00216 -0.00213 0.29334 D8 -0.70783 0.00093 0.00000 0.02013 0.02010 -0.68773 D9 1.33385 0.00096 0.00000 0.01964 0.01961 1.35346 D10 -2.84106 0.00096 0.00000 0.01840 0.01837 -2.82269 D11 -0.62832 -0.01071 0.00000 0.00000 0.00000 -0.62832 D12 2.46161 -0.00717 0.00000 0.03428 0.03438 2.49599 D13 2.47812 -0.00602 0.00000 -0.02160 -0.02161 2.45651 D14 -0.71513 -0.00248 0.00000 0.01268 0.01276 -0.70236 D15 3.08671 0.00110 0.00000 0.00946 0.00992 3.09662 D16 -0.12491 -0.00072 0.00000 -0.01814 -0.01794 -0.14285 D17 -0.00136 -0.00233 0.00000 -0.02560 -0.02555 -0.02691 D18 3.07021 -0.00415 0.00000 -0.05319 -0.05341 3.01681 D19 -3.11108 -0.00159 0.00000 -0.00994 -0.00946 -3.12054 D20 0.01387 -0.00212 0.00000 -0.01636 -0.01593 -0.00206 D21 -0.01951 0.00240 0.00000 0.02426 0.02417 0.00466 D22 3.10544 0.00187 0.00000 0.01785 0.01770 3.12314 D23 0.01076 0.00083 0.00000 0.00932 0.00947 0.02023 D24 3.13184 0.00028 0.00000 0.00221 0.00231 3.13415 D25 -3.06375 0.00185 0.00000 0.03457 0.03450 -3.02926 D26 0.05733 0.00130 0.00000 0.02745 0.02733 0.08466 D27 -2.77359 0.00137 0.00000 0.03081 0.03086 -2.74273 D28 -0.68411 0.00069 0.00000 0.02503 0.02507 -0.65904 D29 1.39257 0.00153 0.00000 0.03049 0.03055 1.42313 D30 0.29664 -0.00022 0.00000 0.00312 0.00306 0.29970 D31 2.38612 -0.00090 0.00000 -0.00267 -0.00273 2.38339 D32 -1.82038 -0.00006 0.00000 0.00279 0.00275 -1.81763 D33 0.00052 0.00066 0.00000 0.00901 0.00891 0.00943 D34 3.13559 -0.00020 0.00000 -0.00204 -0.00209 3.13350 D35 -3.12033 0.00122 0.00000 0.01623 0.01619 -3.10414 D36 0.01474 0.00036 0.00000 0.00519 0.00520 0.01994 D37 -0.02128 -0.00066 0.00000 -0.01099 -0.01103 -0.03231 D38 -3.14089 -0.00081 0.00000 -0.01131 -0.01124 3.13106 D39 3.12686 0.00021 0.00000 0.00010 0.00003 3.12688 D40 0.00725 0.00005 0.00000 -0.00021 -0.00018 0.00707 D41 0.03089 -0.00082 0.00000 -0.00537 -0.00524 0.02565 D42 -3.09388 -0.00029 0.00000 0.00112 0.00130 -3.09258 D43 -3.13254 -0.00067 0.00000 -0.00504 -0.00501 -3.13755 D44 0.02588 -0.00014 0.00000 0.00145 0.00153 0.02741 Item Value Threshold Converged? Maximum Force 0.014896 0.000450 NO RMS Force 0.003177 0.000300 NO Maximum Displacement 0.250905 0.001800 NO RMS Displacement 0.059947 0.001200 NO Predicted change in Energy=-1.441669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509000 0.382919 0.407158 2 7 0 0.228521 -0.572568 1.066083 3 6 0 1.322622 -0.435518 1.966650 4 6 0 2.325367 0.545048 1.867288 5 6 0 3.297752 0.566734 2.874448 6 6 0 3.314598 -0.339274 3.924002 7 6 0 2.336462 -1.325276 3.987665 8 6 0 1.344995 -1.355823 3.021999 9 1 0 0.551063 -2.092169 3.087432 10 1 0 2.332396 -2.051293 4.791454 11 1 0 4.093042 -0.286010 4.675378 12 1 0 4.081462 1.313171 2.807048 13 6 0 2.482697 1.478592 0.696819 14 1 0 3.510237 1.842734 0.650899 15 1 0 2.263131 0.973252 -0.246529 16 1 0 1.805440 2.329929 0.760169 17 8 0 -0.450936 1.572852 0.648054 18 6 0 -1.453247 -0.169642 -0.647779 19 1 0 -2.395557 0.372762 -0.589283 20 1 0 -1.021357 0.017228 -1.633864 21 1 0 -1.641953 -1.240407 -0.553431 22 1 0 -0.010644 -1.527240 0.847195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375163 0.000000 3 C 2.541002 1.423679 0.000000 4 C 3.192476 2.507541 1.406016 0.000000 5 C 4.540117 3.740103 2.393688 1.400133 0.000000 6 C 5.244964 4.212600 2.794361 2.447585 1.386614 7 C 4.882071 3.680439 2.429824 2.827408 2.396462 8 C 3.646631 2.384452 1.400437 2.430596 2.744313 9 H 3.799166 2.549328 2.143816 3.404676 3.828763 10 H 5.763764 4.526733 3.407329 3.910471 3.385394 11 H 6.312207 5.295626 3.877472 3.420629 2.145462 12 H 5.262811 4.629484 3.372740 2.134720 1.084395 13 C 3.199164 3.070004 2.573337 1.505408 2.497572 14 H 4.283075 4.095818 3.421592 2.137173 2.572450 15 H 2.908695 2.872655 2.786997 2.157651 3.313034 16 H 3.045012 3.317340 3.055553 2.163755 3.131458 17 O 1.215460 2.288938 2.986261 3.201683 4.474569 18 C 1.519808 2.434751 3.822483 4.595026 5.959892 19 H 2.133565 3.243404 4.583772 5.324618 6.666995 20 H 2.135887 3.033112 4.320061 4.872087 6.267499 21 H 2.200341 2.562714 3.973331 4.978691 6.278279 22 H 2.022548 1.008221 2.054905 3.285105 4.409077 6 7 8 9 10 6 C 0.000000 7 C 1.390324 0.000000 8 C 2.392972 1.384359 0.000000 9 H 3.377812 2.141540 1.084811 0.000000 10 H 2.155969 1.083141 2.142338 2.465464 0.000000 11 H 1.083226 2.153740 3.380817 4.281285 2.495911 12 H 2.136876 3.376430 3.828574 4.913112 4.279803 13 C 3.796236 4.325821 3.838585 4.711324 5.408208 14 H 3.938609 4.748478 4.532235 5.493347 5.804736 15 H 4.496848 4.818403 4.117140 4.841826 5.876559 16 H 4.405910 4.905022 4.348868 5.152142 5.976960 17 O 5.344839 5.227020 4.175898 4.515191 6.168398 18 C 6.607745 6.097928 4.764919 4.654585 6.888901 19 H 7.313180 6.798808 5.479151 5.317583 7.561873 20 H 7.058150 6.684225 5.400182 5.404877 7.537318 21 H 6.739944 6.037925 4.660352 4.334824 6.709753 22 H 4.683507 3.925844 2.568446 2.377671 4.617537 11 12 13 14 15 11 H 0.000000 12 H 2.459303 0.000000 13 C 4.640686 2.652636 0.000000 14 H 4.589950 2.292534 1.091122 0.000000 15 H 5.399952 3.570183 1.092467 1.765403 0.000000 16 H 5.234990 3.225490 1.089708 1.776410 1.750284 17 O 6.349996 5.027059 2.935552 3.970357 2.919925 18 C 7.688359 6.690856 4.473954 5.511115 3.908794 19 H 8.381680 7.373683 5.164715 6.211061 4.709718 20 H 8.127458 6.887665 4.454892 5.393325 3.691415 21 H 7.819302 7.111333 5.095961 6.123825 4.499350 22 H 5.747684 5.352969 3.908246 4.877690 3.552287 16 17 18 19 20 16 H 0.000000 17 O 2.382639 0.000000 18 C 4.341568 2.391672 0.000000 19 H 4.826997 2.598610 1.088840 0.000000 20 H 4.367008 2.820017 1.092618 1.762379 0.000000 21 H 5.133942 3.282760 1.091352 1.780876 1.770345 22 H 4.264210 3.137529 2.481758 3.370651 3.092342 21 22 21 H 0.000000 22 H 2.169147 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3164993 0.7435163 0.6010237 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.1398528729 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.14D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.40D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.037039 0.017513 0.005243 Rot= 0.999996 -0.001412 -0.001213 -0.002099 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.723583862 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003968377 0.000478864 0.004621904 2 7 0.008205746 -0.002979926 -0.009485953 3 6 -0.006951699 0.005059202 0.008344931 4 6 0.002944963 -0.003826160 -0.003004344 5 6 0.000013149 0.000198363 -0.000113253 6 6 -0.000024141 -0.000169968 0.000053899 7 6 0.000107829 0.000189159 0.000066788 8 6 -0.000083157 0.000181573 0.000032853 9 1 0.000057105 -0.000013879 0.000009841 10 1 0.000004970 -0.000029107 0.000004758 11 1 -0.000024298 0.000011645 0.000012282 12 1 0.000007552 -0.000016144 0.000042731 13 6 -0.001223100 -0.000310542 -0.000366233 14 1 -0.000305856 0.000196387 -0.000051848 15 1 -0.000189036 -0.000121463 0.000018114 16 1 -0.000845718 0.000313310 0.000076899 17 8 0.002196147 0.000849595 -0.000043655 18 6 0.000190173 0.000155084 -0.000003213 19 1 -0.000064056 0.000030177 -0.000000499 20 1 -0.000007393 -0.000047021 -0.000052251 21 1 -0.000024866 -0.000063235 0.000048741 22 1 -0.000015937 -0.000085916 -0.000212492 ------------------------------------------------------------------- Cartesian Forces: Max 0.009485953 RMS 0.002424709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006446356 RMS 0.001403796 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 37 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.69D-04 DEPred=-1.44D-03 R= 4.64D-01 Trust test= 4.64D-01 RLast= 1.55D-01 DXMaxT set to 1.70D+00 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00197 0.00385 0.01665 0.01815 Eigenvalues --- 0.01915 0.02051 0.02135 0.02224 0.02281 Eigenvalues --- 0.02462 0.02512 0.02656 0.04440 0.05683 Eigenvalues --- 0.06010 0.06199 0.06670 0.11648 0.12227 Eigenvalues --- 0.13722 0.14154 0.14424 0.15039 0.15362 Eigenvalues --- 0.15647 0.15887 0.15964 0.16408 0.19972 Eigenvalues --- 0.20488 0.21389 0.22234 0.22737 0.23357 Eigenvalues --- 0.25201 0.28082 0.31290 0.32664 0.33143 Eigenvalues --- 0.34123 0.34272 0.34569 0.34684 0.35124 Eigenvalues --- 0.35473 0.35575 0.35627 0.36273 0.37612 Eigenvalues --- 0.38508 0.42874 0.44445 0.46351 0.46928 Eigenvalues --- 0.47685 0.48168 0.65010 0.881631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.63900799D-04 EMin= 2.28995754D-04 Quartic linear search produced a step of -0.34528. Iteration 1 RMS(Cart)= 0.06755438 RMS(Int)= 0.00583415 Iteration 2 RMS(Cart)= 0.00653157 RMS(Int)= 0.00005130 Iteration 3 RMS(Cart)= 0.00006096 RMS(Int)= 0.00001959 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001959 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59868 -0.00031 -0.00001 -0.00083 -0.00084 2.59784 R2 2.29689 0.00093 0.00070 0.00015 0.00086 2.29774 R3 2.87202 -0.00008 -0.00063 0.00029 -0.00035 2.87168 R4 2.69036 -0.00160 0.00010 0.00124 0.00134 2.69170 R5 1.90526 0.00013 -0.00001 -0.00016 -0.00016 1.90510 R6 2.65698 -0.00269 -0.00059 0.00087 0.00027 2.65726 R7 2.64644 -0.00046 -0.00142 -0.00008 -0.00150 2.64495 R8 2.64587 -0.00024 -0.00083 0.00040 -0.00044 2.64543 R9 2.84481 0.00003 -0.00060 0.00008 -0.00052 2.84429 R10 2.62032 0.00049 0.00056 0.00011 0.00067 2.62099 R11 2.04921 -0.00001 -0.00001 -0.00010 -0.00011 2.04910 R12 2.62733 0.00057 -0.00018 -0.00024 -0.00041 2.62692 R13 2.04700 -0.00001 0.00005 -0.00000 0.00005 2.04705 R14 2.61606 0.00037 0.00092 -0.00001 0.00091 2.61697 R15 2.04684 0.00002 0.00003 -0.00001 0.00002 2.04686 R16 2.05000 -0.00003 -0.00012 -0.00003 -0.00015 2.04984 R17 2.06192 -0.00022 -0.00015 -0.00012 -0.00027 2.06165 R18 2.06446 0.00008 0.00026 0.00067 0.00093 2.06539 R19 2.05925 0.00077 0.00057 -0.00080 -0.00023 2.05902 R20 2.05761 0.00007 0.00034 0.00210 0.00244 2.06005 R21 2.06475 0.00004 0.00018 -0.00173 -0.00156 2.06319 R22 2.06236 0.00007 0.00032 -0.00074 -0.00042 2.06193 A1 2.16475 -0.00203 -0.00242 0.00202 -0.00038 2.16437 A2 1.99675 0.00103 0.00132 0.00258 0.00392 2.00067 A3 2.12138 0.00102 0.00120 -0.00487 -0.00364 2.11774 A4 2.27624 -0.00582 -0.01355 0.00362 -0.00993 2.26631 A5 2.01160 0.00286 0.00594 -0.00251 0.00343 2.01503 A6 1.99411 0.00305 0.00787 -0.00181 0.00607 2.00018 A7 2.17793 -0.00645 -0.00944 0.00256 -0.00690 2.17103 A8 2.01054 0.00507 0.00770 -0.00298 0.00470 2.01524 A9 2.09459 0.00139 0.00139 0.00026 0.00163 2.09622 A10 2.04347 0.00049 0.00112 -0.00094 0.00018 2.04365 A11 2.16755 -0.00383 -0.00524 0.00237 -0.00285 2.16470 A12 2.06815 0.00339 0.00478 -0.00107 0.00372 2.07187 A13 2.14456 -0.00089 -0.00209 0.00072 -0.00138 2.14317 A14 2.05768 0.00049 0.00152 -0.00029 0.00124 2.05892 A15 2.08062 0.00040 0.00062 -0.00037 0.00025 2.08088 A16 2.08230 0.00012 0.00107 0.00002 0.00108 2.08339 A17 2.09629 -0.00005 -0.00034 -0.00018 -0.00052 2.09577 A18 2.10446 -0.00007 -0.00069 0.00020 -0.00049 2.10397 A19 2.08010 0.00004 0.00050 -0.00025 0.00025 2.08036 A20 2.10829 -0.00001 -0.00049 0.00040 -0.00009 2.10819 A21 2.09459 -0.00003 -0.00001 -0.00015 -0.00017 2.09443 A22 2.12070 -0.00116 -0.00188 0.00041 -0.00148 2.11923 A23 2.07125 0.00061 0.00104 0.00022 0.00125 2.07251 A24 2.09100 0.00055 0.00088 -0.00058 0.00030 2.09130 A25 1.91569 0.00054 0.00219 0.00043 0.00262 1.91831 A26 1.94285 -0.00025 -0.00081 -0.00015 -0.00097 1.94188 A27 1.95446 -0.00048 -0.00292 -0.00045 -0.00337 1.95109 A28 1.88315 0.00009 0.00087 -0.00013 0.00074 1.88389 A29 1.90393 0.00008 0.00027 0.00095 0.00122 1.90515 A30 1.86155 0.00002 0.00048 -0.00064 -0.00016 1.86139 A31 1.89577 0.00001 -0.00010 -0.00084 -0.00095 1.89482 A32 1.89513 0.00009 0.00054 -0.00335 -0.00282 1.89231 A33 1.98683 -0.00006 -0.00058 0.00640 0.00581 1.99264 A34 1.88112 -0.00001 -0.00006 -0.00501 -0.00508 1.87604 A35 1.91183 -0.00000 -0.00010 -0.00338 -0.00347 1.90836 A36 1.89038 -0.00001 0.00033 0.00557 0.00589 1.89627 D1 -0.19336 0.00224 0.01985 0.00694 0.02681 -0.16654 D2 3.00546 0.00012 0.01230 0.02345 0.03576 3.04122 D3 2.97453 0.00150 0.01256 0.01833 0.03089 3.00542 D4 -0.10985 -0.00062 0.00501 0.03485 0.03984 -0.07001 D5 2.42830 0.00033 0.00014 -0.20590 -0.20578 2.22253 D6 -1.81370 0.00037 0.00031 -0.21416 -0.21386 -2.02756 D7 0.29334 0.00037 0.00074 -0.20528 -0.20454 0.08880 D8 -0.68773 -0.00034 -0.00694 -0.19493 -0.20187 -0.88960 D9 1.35346 -0.00030 -0.00677 -0.20319 -0.20995 1.14351 D10 -2.82269 -0.00029 -0.00634 -0.19431 -0.20064 -3.02332 D11 -0.62832 -0.00324 -0.00000 0.00000 0.00001 -0.62832 D12 2.49599 -0.00186 -0.01187 -0.01076 -0.02263 2.47336 D13 2.45651 -0.00114 0.00746 -0.01641 -0.00895 2.44757 D14 -0.70236 0.00024 -0.00441 -0.02716 -0.03158 -0.73395 D15 3.09662 0.00105 -0.00342 -0.00269 -0.00621 3.09042 D16 -0.14285 0.00187 0.00619 0.00159 0.00774 -0.13510 D17 -0.02691 -0.00042 0.00882 0.00858 0.01739 -0.00951 D18 3.01681 0.00041 0.01844 0.01285 0.03135 3.04815 D19 -3.12054 -0.00077 0.00327 0.00357 0.00675 -3.11379 D20 -0.00206 -0.00076 0.00550 0.00553 0.01096 0.00890 D21 0.00466 0.00045 -0.00835 -0.00660 -0.01493 -0.01027 D22 3.12314 0.00046 -0.00611 -0.00464 -0.01073 3.11242 D23 0.02023 0.00015 -0.00327 -0.00474 -0.00804 0.01219 D24 3.13415 0.00018 -0.00080 -0.00237 -0.00318 3.13096 D25 -3.02926 -0.00021 -0.01191 -0.00897 -0.02085 -3.05011 D26 0.08466 -0.00018 -0.00944 -0.00659 -0.01600 0.06867 D27 -2.74273 -0.00053 -0.01065 -0.04315 -0.05382 -2.79655 D28 -0.65904 -0.00022 -0.00866 -0.04313 -0.05180 -0.71084 D29 1.42313 -0.00068 -0.01055 -0.04435 -0.05492 1.36821 D30 0.29970 0.00015 -0.00106 -0.03880 -0.03984 0.25985 D31 2.38339 0.00046 0.00094 -0.03878 -0.03783 2.34556 D32 -1.81763 -0.00001 -0.00095 -0.04001 -0.04095 -1.85858 D33 0.00943 0.00006 -0.00308 -0.00139 -0.00444 0.00499 D34 3.13350 0.00001 0.00072 0.00085 0.00158 3.13509 D35 -3.10414 0.00003 -0.00559 -0.00379 -0.00937 -3.11351 D36 0.01994 -0.00003 -0.00179 -0.00155 -0.00335 0.01659 D37 -0.03231 -0.00003 0.00381 0.00367 0.00748 -0.02483 D38 3.13106 -0.00015 0.00388 0.00392 0.00779 3.13885 D39 3.12688 0.00002 -0.00001 0.00142 0.00143 3.12831 D40 0.00707 -0.00010 0.00006 0.00167 0.00173 0.00880 D41 0.02565 -0.00022 0.00181 0.00029 0.00208 0.02772 D42 -3.09258 -0.00023 -0.00045 -0.00170 -0.00219 -3.09476 D43 -3.13755 -0.00010 0.00173 0.00005 0.00177 -3.13578 D44 0.02741 -0.00011 -0.00053 -0.00195 -0.00249 0.02492 Item Value Threshold Converged? Maximum Force 0.006445 0.000450 NO RMS Force 0.001326 0.000300 NO Maximum Displacement 0.349289 0.001800 NO RMS Displacement 0.069828 0.001200 NO Predicted change in Energy=-4.087007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479591 0.378649 0.394007 2 7 0 0.242694 -0.588099 1.052458 3 6 0 1.332569 -0.453823 1.959665 4 6 0 2.335388 0.526521 1.856866 5 6 0 3.301742 0.558649 2.869218 6 6 0 3.306182 -0.332426 3.932068 7 6 0 2.319523 -1.308764 4.007309 8 6 0 1.335548 -1.351208 3.033769 9 1 0 0.536158 -2.080847 3.106178 10 1 0 2.302535 -2.017967 4.825822 11 1 0 4.079229 -0.271433 4.688448 12 1 0 4.087515 1.302544 2.798731 13 6 0 2.485155 1.458507 0.684519 14 1 0 3.496308 1.867512 0.661829 15 1 0 2.311392 0.937711 -0.260540 16 1 0 1.768666 2.278366 0.725498 17 8 0 -0.389461 1.569321 0.623398 18 6 0 -1.455734 -0.155114 -0.641127 19 1 0 -2.441394 0.263446 -0.436992 20 1 0 -1.144910 0.202064 -1.624910 21 1 0 -1.524472 -1.243669 -0.670854 22 1 0 0.002046 -1.539938 0.823492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374720 0.000000 3 C 2.535393 1.424388 0.000000 4 C 3.175835 2.503760 1.406160 0.000000 5 C 4.523002 3.738104 2.393748 1.399903 0.000000 6 C 5.230257 4.212182 2.792895 2.446772 1.386970 7 C 4.872202 3.682895 2.428548 2.827176 2.397340 8 C 3.640807 2.387940 1.399646 2.431182 2.746006 9 H 3.799570 2.555813 2.143821 3.405345 3.830345 10 H 5.755430 4.530534 3.406205 3.910268 3.386099 11 H 6.296640 5.295253 3.876037 3.419878 2.145489 12 H 5.243542 4.626731 3.373215 2.135244 1.084337 13 C 3.168629 3.058203 2.571276 1.505134 2.499893 14 H 4.253964 4.094950 3.428519 2.138716 2.573625 15 H 2.920714 2.886446 2.797101 2.157096 3.304522 16 H 2.962005 3.263758 3.029555 2.161048 3.146947 17 O 1.215913 2.288706 2.973905 3.167598 4.437357 18 C 1.519625 2.437287 3.824655 4.590992 5.955296 19 H 2.133660 3.185581 4.527830 5.305530 6.633384 20 H 2.133040 3.117388 4.406503 4.933611 6.332223 21 H 2.204001 2.553910 3.963101 4.941807 6.250824 22 H 2.024205 1.008134 2.059327 3.283687 4.413281 6 7 8 9 10 6 C 0.000000 7 C 1.390106 0.000000 8 C 2.393378 1.384842 0.000000 9 H 3.378181 2.142088 1.084730 0.000000 10 H 2.155725 1.083153 2.142682 2.466013 0.000000 11 H 1.083251 2.153270 3.381074 4.281462 2.495175 12 H 2.137303 3.377186 3.830270 4.914671 4.280309 13 C 3.798435 4.327373 3.838629 4.710631 5.410140 14 H 3.945927 4.760860 4.544793 5.506983 5.819010 15 H 4.492307 4.822992 4.128426 4.857771 5.882788 16 H 4.411607 4.892977 4.323137 5.117562 5.962897 17 O 5.312412 5.203155 4.161134 4.510508 6.146206 18 C 6.604650 6.098478 4.767260 4.660298 6.890743 19 H 7.244197 6.699999 5.377601 5.188023 7.443583 20 H 7.139882 6.782831 5.501693 5.515511 7.643648 21 H 6.734425 6.055224 4.681401 4.383267 6.742327 22 H 4.694534 3.944722 2.588276 2.405932 4.641057 11 12 13 14 15 11 H 0.000000 12 H 2.459371 0.000000 13 C 4.643836 2.657400 0.000000 14 H 4.596580 2.288026 1.090977 0.000000 15 H 5.392566 3.556242 1.092959 1.766160 0.000000 16 H 5.248347 3.259996 1.089588 1.776964 1.750479 17 O 6.315235 4.984632 2.877400 3.897383 2.911165 18 C 7.684642 6.684684 4.460013 5.505581 3.940856 19 H 8.311123 7.360454 5.191998 6.247939 4.803618 20 H 8.208187 6.939591 4.482130 5.435421 3.787969 21 H 7.814655 7.072172 5.021544 6.055057 4.431775 22 H 5.759376 5.354654 3.895615 4.883310 3.556255 16 17 18 19 20 16 H 0.000000 17 O 2.273914 0.000000 18 C 4.264533 2.389485 0.000000 19 H 4.809979 2.653331 1.090133 0.000000 20 H 4.280698 2.737697 1.091794 1.759485 0.000000 21 H 5.019889 3.297916 1.091129 1.779561 1.773255 22 H 4.208324 3.140192 2.487563 3.288072 3.216326 21 22 21 H 0.000000 22 H 2.156642 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3250943 0.7473457 0.6029618 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.8680483323 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.17D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.41D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.021709 -0.012320 -0.011335 Rot= 0.999989 0.003261 0.001246 0.003141 Ang= 0.54 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.723685176 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003300872 0.000154273 0.003741812 2 7 0.008151446 -0.002476187 -0.009242163 3 6 -0.007756317 0.006662962 0.008454301 4 6 0.002880431 -0.003447339 -0.002940075 5 6 -0.000018906 0.000009425 -0.000019683 6 6 -0.000000745 0.000057805 0.000078858 7 6 0.000029940 -0.000037778 -0.000133436 8 6 0.000550844 -0.000666493 -0.000325201 9 1 -0.000013559 0.000029832 -0.000020117 10 1 0.000020106 -0.000028837 -0.000007732 11 1 -0.000016586 0.000000443 0.000016032 12 1 -0.000031954 0.000008091 0.000013466 13 6 0.000144935 -0.000249010 -0.000344282 14 1 0.000002231 -0.000147028 -0.000064514 15 1 -0.000155788 -0.000005671 0.000036836 16 1 -0.000165592 0.000047295 0.000035820 17 8 -0.000033234 0.000187771 0.000527204 18 6 -0.000067067 0.000080991 -0.000102215 19 1 0.000000267 0.000018455 -0.000032665 20 1 0.000033612 -0.000086727 0.000059892 21 1 -0.000026647 -0.000011662 0.000054130 22 1 -0.000226546 -0.000100611 0.000213734 ------------------------------------------------------------------- Cartesian Forces: Max 0.009242163 RMS 0.002429005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005291553 RMS 0.000816260 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 37 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.01D-04 DEPred=-4.09D-05 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 2.8660D+00 1.5811D+00 Trust test= 2.48D+00 RLast= 5.27D-01 DXMaxT set to 1.70D+00 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00181 0.00401 0.01663 0.01858 Eigenvalues --- 0.01915 0.02090 0.02092 0.02211 0.02280 Eigenvalues --- 0.02461 0.02464 0.02643 0.04438 0.05672 Eigenvalues --- 0.06011 0.06189 0.06669 0.11647 0.12227 Eigenvalues --- 0.13718 0.14150 0.14402 0.15037 0.15366 Eigenvalues --- 0.15648 0.15885 0.15965 0.16411 0.19928 Eigenvalues --- 0.20490 0.21389 0.22264 0.22686 0.23362 Eigenvalues --- 0.25203 0.27818 0.31229 0.32668 0.33150 Eigenvalues --- 0.34123 0.34263 0.34569 0.34680 0.35119 Eigenvalues --- 0.35474 0.35575 0.35627 0.36267 0.37528 Eigenvalues --- 0.37915 0.42862 0.44287 0.46335 0.46919 Eigenvalues --- 0.47685 0.48156 0.58581 0.880981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21409728D-04 EMin= 2.20517651D-04 Quartic linear search produced a step of -0.28411. Iteration 1 RMS(Cart)= 0.06284231 RMS(Int)= 0.00499509 Iteration 2 RMS(Cart)= 0.00521856 RMS(Int)= 0.00002738 Iteration 3 RMS(Cart)= 0.00002739 RMS(Int)= 0.00001721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001721 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59784 -0.00001 0.00024 0.00112 0.00136 2.59920 R2 2.29774 0.00028 -0.00024 0.00039 0.00014 2.29789 R3 2.87168 0.00005 0.00010 -0.00042 -0.00032 2.87135 R4 2.69170 -0.00021 -0.00038 -0.00149 -0.00187 2.68983 R5 1.90510 0.00010 0.00005 0.00021 0.00026 1.90536 R6 2.65726 -0.00062 -0.00008 -0.00035 -0.00042 2.65683 R7 2.64495 0.00001 0.00042 -0.00015 0.00028 2.64522 R8 2.64543 -0.00005 0.00012 -0.00044 -0.00032 2.64511 R9 2.84429 0.00002 0.00015 0.00033 0.00048 2.84477 R10 2.62099 0.00010 -0.00019 0.00028 0.00008 2.62108 R11 2.04910 -0.00002 0.00003 -0.00004 -0.00001 2.04909 R12 2.62692 0.00014 0.00012 0.00016 0.00028 2.62720 R13 2.04705 -0.00000 -0.00001 -0.00001 -0.00002 2.04702 R14 2.61697 0.00000 -0.00026 0.00006 -0.00020 2.61677 R15 2.04686 0.00001 -0.00001 0.00006 0.00006 2.04692 R16 2.04984 -0.00001 0.00004 0.00003 0.00007 2.04991 R17 2.06165 -0.00005 0.00008 -0.00011 -0.00003 2.06161 R18 2.06539 -0.00000 -0.00026 -0.00029 -0.00055 2.06484 R19 2.05902 0.00015 0.00006 0.00047 0.00054 2.05956 R20 2.06005 0.00000 -0.00069 -0.00132 -0.00201 2.05804 R21 2.06319 -0.00007 0.00044 0.00088 0.00132 2.06451 R22 2.06193 0.00001 0.00012 0.00045 0.00057 2.06250 A1 2.16437 -0.00047 0.00011 -0.00233 -0.00223 2.16214 A2 2.00067 0.00023 -0.00111 -0.00069 -0.00181 1.99886 A3 2.11774 0.00024 0.00104 0.00320 0.00422 2.12196 A4 2.26631 -0.00070 0.00282 -0.00560 -0.00281 2.26351 A5 2.01503 0.00051 -0.00097 0.00237 0.00136 2.01639 A6 2.00018 0.00033 -0.00172 0.00391 0.00216 2.00233 A7 2.17103 -0.00100 0.00196 -0.00456 -0.00266 2.16837 A8 2.01524 0.00081 -0.00134 0.00454 0.00314 2.01838 A9 2.09622 0.00027 -0.00046 0.00063 0.00011 2.09633 A10 2.04365 0.00010 -0.00005 0.00069 0.00064 2.04429 A11 2.16470 -0.00074 0.00081 -0.00326 -0.00245 2.16225 A12 2.07187 0.00064 -0.00106 0.00247 0.00142 2.07329 A13 2.14317 -0.00015 0.00039 -0.00102 -0.00064 2.14253 A14 2.05892 0.00008 -0.00035 0.00065 0.00030 2.05922 A15 2.08088 0.00007 -0.00007 0.00033 0.00026 2.08114 A16 2.08339 -0.00001 -0.00031 0.00010 -0.00022 2.08317 A17 2.09577 0.00002 0.00015 0.00026 0.00041 2.09617 A18 2.10397 -0.00001 0.00014 -0.00038 -0.00024 2.10373 A19 2.08036 0.00002 -0.00007 0.00084 0.00076 2.08112 A20 2.10819 -0.00000 0.00003 -0.00045 -0.00042 2.10777 A21 2.09443 -0.00001 0.00005 -0.00037 -0.00032 2.09410 A22 2.11923 -0.00022 0.00042 -0.00131 -0.00089 2.11833 A23 2.07251 0.00007 -0.00036 0.00066 0.00030 2.07281 A24 2.09130 0.00015 -0.00008 0.00062 0.00053 2.09183 A25 1.91831 0.00004 -0.00074 0.00063 -0.00011 1.91820 A26 1.94188 -0.00009 0.00027 -0.00144 -0.00116 1.94072 A27 1.95109 -0.00009 0.00096 -0.00054 0.00042 1.95151 A28 1.88389 0.00004 -0.00021 0.00050 0.00029 1.88418 A29 1.90515 0.00012 -0.00035 0.00169 0.00134 1.90649 A30 1.86139 -0.00001 0.00005 -0.00080 -0.00075 1.86064 A31 1.89482 0.00004 0.00027 0.00087 0.00113 1.89595 A32 1.89231 -0.00001 0.00080 0.00237 0.00316 1.89548 A33 1.99264 -0.00004 -0.00165 -0.00427 -0.00592 1.98672 A34 1.87604 0.00002 0.00144 0.00307 0.00451 1.88055 A35 1.90836 -0.00000 0.00099 0.00183 0.00282 1.91118 A36 1.89627 0.00001 -0.00167 -0.00342 -0.00510 1.89118 D1 -0.16654 0.00124 -0.00762 -0.00389 -0.01151 -0.17806 D2 3.04122 -0.00161 -0.01016 -0.01752 -0.02769 3.01353 D3 3.00542 0.00135 -0.00878 -0.01062 -0.01939 2.98603 D4 -0.07001 -0.00150 -0.01132 -0.02425 -0.03556 -0.10557 D5 2.22253 -0.00002 0.05846 0.12387 0.18233 2.40486 D6 -2.02756 0.00002 0.06076 0.12926 0.19002 -1.83753 D7 0.08880 -0.00001 0.05811 0.12377 0.18189 0.27069 D8 -0.88960 0.00010 0.05735 0.11744 0.17478 -0.71482 D9 1.14351 0.00014 0.05965 0.12282 0.18247 1.32598 D10 -3.02332 0.00011 0.05700 0.11734 0.17434 -2.84899 D11 -0.62832 -0.00529 -0.00000 0.00000 -0.00000 -0.62832 D12 2.47336 -0.00298 0.00643 0.01777 0.02419 2.49755 D13 2.44757 -0.00246 0.00254 0.01349 0.01604 2.46361 D14 -0.73395 -0.00015 0.00897 0.03126 0.04024 -0.69371 D15 3.09042 0.00133 0.00176 0.00681 0.00851 3.09893 D16 -0.13510 0.00132 -0.00220 0.00561 0.00337 -0.13173 D17 -0.00951 -0.00109 -0.00494 -0.01181 -0.01676 -0.02627 D18 3.04815 -0.00110 -0.00891 -0.01301 -0.02190 3.02625 D19 -3.11379 -0.00108 -0.00192 -0.00599 -0.00797 -3.12176 D20 0.00890 -0.00125 -0.00311 -0.00813 -0.01130 -0.00240 D21 -0.01027 0.00109 0.00424 0.01083 0.01508 0.00481 D22 3.11242 0.00092 0.00305 0.00869 0.01175 3.12417 D23 0.01219 0.00044 0.00228 0.00542 0.00769 0.01988 D24 3.13096 0.00026 0.00090 0.00329 0.00419 3.13515 D25 -3.05011 0.00052 0.00592 0.00683 0.01275 -3.03736 D26 0.06867 0.00034 0.00454 0.00470 0.00925 0.07791 D27 -2.79655 0.00013 0.01529 0.01525 0.03054 -2.76601 D28 -0.71084 0.00015 0.01472 0.01537 0.03009 -0.68075 D29 1.36821 0.00001 0.01560 0.01304 0.02863 1.39684 D30 0.25985 0.00009 0.01132 0.01395 0.02528 0.28513 D31 2.34556 0.00011 0.01075 0.01407 0.02483 2.37039 D32 -1.85858 -0.00003 0.01163 0.01174 0.02337 -1.83520 D33 0.00499 0.00026 0.00126 0.00240 0.00367 0.00866 D34 3.13509 -0.00008 -0.00045 -0.00052 -0.00096 3.13413 D35 -3.11351 0.00044 0.00266 0.00455 0.00721 -3.10630 D36 0.01659 0.00010 0.00095 0.00163 0.00258 0.01917 D37 -0.02483 -0.00030 -0.00212 -0.00383 -0.00595 -0.03078 D38 3.13885 -0.00039 -0.00221 -0.00484 -0.00706 3.13179 D39 3.12831 0.00004 -0.00041 -0.00090 -0.00130 3.12701 D40 0.00880 -0.00005 -0.00049 -0.00191 -0.00241 0.00639 D41 0.02772 -0.00037 -0.00059 -0.00274 -0.00335 0.02438 D42 -3.09476 -0.00020 0.00062 -0.00058 0.00002 -3.09475 D43 -3.13578 -0.00028 -0.00050 -0.00174 -0.00225 -3.13802 D44 0.02492 -0.00011 0.00071 0.00042 0.00112 0.02604 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.284932 0.001800 NO RMS Displacement 0.062902 0.001200 NO Predicted change in Energy=-9.170867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487615 0.381917 0.405426 2 7 0 0.234811 -0.586023 1.063469 3 6 0 1.322734 -0.448774 1.971016 4 6 0 2.321279 0.535351 1.865833 5 6 0 3.294531 0.567160 2.871328 6 6 0 3.314313 -0.334076 3.925459 7 6 0 2.339368 -1.322715 3.995305 8 6 0 1.347227 -1.363650 3.030175 9 1 0 0.556888 -2.103454 3.099275 10 1 0 2.338451 -2.043895 4.803503 11 1 0 4.092308 -0.274287 4.676828 12 1 0 4.074819 1.316782 2.800649 13 6 0 2.460938 1.467297 0.691884 14 1 0 3.478822 1.857194 0.646215 15 1 0 2.255434 0.951059 -0.248958 16 1 0 1.759880 2.299740 0.750003 17 8 0 -0.404890 1.570878 0.646585 18 6 0 -1.442321 -0.151496 -0.649444 19 1 0 -2.383428 0.391264 -0.573286 20 1 0 -1.019860 0.051284 -1.636333 21 1 0 -1.632441 -1.223339 -0.570565 22 1 0 -0.014156 -1.538217 0.844487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375438 0.000000 3 C 2.533473 1.423396 0.000000 4 C 3.169577 2.500923 1.405936 0.000000 5 C 4.518808 3.736319 2.393881 1.399733 0.000000 6 C 5.230482 4.211626 2.792739 2.446238 1.387015 7 C 4.876970 3.683414 2.427975 2.826196 2.397350 8 C 3.647323 2.389583 1.399792 2.431188 2.746863 9 H 3.811152 2.559460 2.144168 3.405546 3.831296 10 H 5.763185 4.531947 3.405741 3.909310 3.386000 11 H 6.296918 5.294698 3.875875 3.419612 2.145766 12 H 5.237067 4.624297 3.373343 2.135279 1.084332 13 C 3.155008 3.051204 2.569633 1.505386 2.501020 14 H 4.238755 4.082526 3.423638 2.138842 2.578620 15 H 2.876884 2.857972 2.785273 2.156268 3.311086 16 H 2.974561 3.278983 3.039128 2.161786 3.139588 17 O 1.215989 2.288063 2.969477 3.160835 4.432003 18 C 1.519455 2.436321 3.821088 4.578544 5.945593 19 H 2.133558 3.238708 4.573267 5.301351 6.643457 20 H 2.135739 3.044551 4.330216 4.864432 6.260920 21 H 2.200007 2.561810 3.973997 4.965977 6.271170 22 H 2.025797 1.008271 2.059910 3.285892 4.414534 6 7 8 9 10 6 C 0.000000 7 C 1.390252 0.000000 8 C 2.393947 1.384737 0.000000 9 H 3.378856 2.142349 1.084767 0.000000 10 H 2.155631 1.083183 2.142416 2.466152 0.000000 11 H 1.083239 2.153247 3.381368 4.281789 2.494709 12 H 2.137499 3.377267 3.831078 4.915590 4.280250 13 C 3.798579 4.325683 3.836955 4.708631 5.408223 14 H 3.947426 4.756740 4.538811 5.499266 5.813947 15 H 4.494280 4.815689 4.115269 4.840018 5.874010 16 H 4.408716 4.897956 4.334732 5.133653 5.969319 17 O 5.311528 5.207471 4.166878 4.521219 6.154061 18 C 6.602170 6.103001 4.773939 4.675455 6.900003 19 H 7.295826 6.790769 5.475622 5.325108 7.558836 20 H 7.061664 6.699824 5.420465 5.436453 7.559069 21 H 6.743545 6.052464 4.675836 4.362968 6.732155 22 H 4.692659 3.938676 2.580905 2.393669 4.632955 11 12 13 14 15 11 H 0.000000 12 H 2.460052 0.000000 13 C 4.644810 2.659728 0.000000 14 H 4.600589 2.299749 1.090959 0.000000 15 H 5.398050 3.569876 1.092665 1.766095 0.000000 16 H 5.242689 3.245042 1.089873 1.778027 1.749983 17 O 6.314450 4.977182 2.868057 3.894251 2.874630 18 C 7.682211 6.670668 4.433406 5.470942 3.879357 19 H 8.363122 7.344996 5.121171 6.164584 4.683759 20 H 8.129961 6.873430 4.420594 5.358122 3.669054 21 H 7.823592 7.098600 5.058563 6.090587 4.466208 22 H 5.757378 5.356986 3.896472 4.875348 3.541632 16 17 18 19 20 16 H 0.000000 17 O 2.286518 0.000000 18 C 4.268618 2.392180 0.000000 19 H 4.749776 2.606567 1.089068 0.000000 20 H 4.298501 2.810529 1.092494 1.762093 0.000000 21 H 5.065948 3.285725 1.091428 1.780710 1.770814 22 H 4.229190 3.139794 2.488872 3.368445 3.113266 21 22 21 H 0.000000 22 H 2.172641 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3326932 0.7475479 0.6037463 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.1022104229 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.11D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.29D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.009070 0.007832 0.009536 Rot= 0.999995 -0.002464 -0.000713 -0.002068 Ang= -0.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.723780731 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003785564 0.000292609 0.004389780 2 7 0.007505434 -0.002023404 -0.008633058 3 6 -0.006530964 0.004933068 0.007167641 4 6 0.002781289 -0.003154040 -0.002966002 5 6 -0.000059933 0.000033008 0.000003650 6 6 0.000022045 -0.000053783 -0.000010407 7 6 -0.000001769 0.000017760 0.000069925 8 6 -0.000086182 0.000125395 -0.000102383 9 1 0.000014331 -0.000019713 0.000011906 10 1 0.000007031 -0.000007753 -0.000005218 11 1 -0.000006112 0.000006788 -0.000003368 12 1 0.000001562 0.000018245 -0.000001458 13 6 -0.000044512 -0.000164540 0.000019341 14 1 -0.000020641 -0.000001711 0.000016366 15 1 -0.000005147 0.000018795 -0.000030204 16 1 -0.000003274 0.000055822 -0.000001874 17 8 0.000044830 -0.000045277 0.000044352 18 6 0.000121247 -0.000000861 0.000059125 19 1 0.000002462 0.000029215 -0.000005138 20 1 0.000010994 -0.000028690 -0.000051110 21 1 -0.000018387 0.000000067 0.000012738 22 1 0.000051261 -0.000031001 0.000015397 ------------------------------------------------------------------- Cartesian Forces: Max 0.008633058 RMS 0.002179804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005103306 RMS 0.000754179 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 37 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.56D-05 DEPred=-9.17D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 2.8660D+00 1.3690D+00 Trust test= 1.04D+00 RLast= 4.56D-01 DXMaxT set to 1.70D+00 ITU= 1 1 0 0 Eigenvalues --- 0.00020 0.00171 0.00417 0.01663 0.01858 Eigenvalues --- 0.01916 0.02076 0.02176 0.02215 0.02280 Eigenvalues --- 0.02458 0.02466 0.02667 0.04436 0.05687 Eigenvalues --- 0.06009 0.06190 0.06667 0.11665 0.12226 Eigenvalues --- 0.13724 0.14170 0.14408 0.15036 0.15366 Eigenvalues --- 0.15659 0.15891 0.15968 0.16401 0.19915 Eigenvalues --- 0.20487 0.21396 0.22263 0.22693 0.23358 Eigenvalues --- 0.25196 0.27675 0.31153 0.32663 0.33145 Eigenvalues --- 0.34122 0.34267 0.34570 0.34684 0.35113 Eigenvalues --- 0.35474 0.35573 0.35628 0.36269 0.37580 Eigenvalues --- 0.38073 0.42863 0.44310 0.46308 0.46928 Eigenvalues --- 0.47675 0.48183 0.55914 0.881311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.27920548D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70505 -0.70505 Iteration 1 RMS(Cart)= 0.04295335 RMS(Int)= 0.00247925 Iteration 2 RMS(Cart)= 0.00258961 RMS(Int)= 0.00001458 Iteration 3 RMS(Cart)= 0.00000692 RMS(Int)= 0.00001360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001360 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59920 -0.00005 0.00096 -0.00068 0.00028 2.59948 R2 2.29789 -0.00003 0.00010 -0.00020 -0.00010 2.29779 R3 2.87135 -0.00008 -0.00023 -0.00040 -0.00063 2.87072 R4 2.68983 -0.00017 -0.00132 0.00075 -0.00058 2.68925 R5 1.90536 0.00001 0.00018 -0.00001 0.00017 1.90553 R6 2.65683 -0.00017 -0.00030 -0.00015 -0.00045 2.65638 R7 2.64522 -0.00012 0.00019 -0.00057 -0.00037 2.64485 R8 2.64511 -0.00003 -0.00023 -0.00007 -0.00029 2.64482 R9 2.84477 -0.00007 0.00034 -0.00058 -0.00025 2.84452 R10 2.62108 0.00005 0.00006 0.00010 0.00016 2.62124 R11 2.04909 0.00001 -0.00001 0.00007 0.00006 2.04915 R12 2.62720 0.00002 0.00020 -0.00015 0.00004 2.62724 R13 2.04702 -0.00001 -0.00002 0.00000 -0.00002 2.04701 R14 2.61677 0.00004 -0.00014 0.00032 0.00018 2.61695 R15 2.04692 0.00000 0.00004 -0.00002 0.00002 2.04693 R16 2.04991 0.00000 0.00005 -0.00008 -0.00003 2.04988 R17 2.06161 -0.00002 -0.00002 -0.00001 -0.00003 2.06158 R18 2.06484 0.00002 -0.00039 0.00026 -0.00013 2.06470 R19 2.05956 0.00004 0.00038 -0.00001 0.00037 2.05993 R20 2.05804 0.00001 -0.00142 0.00008 -0.00134 2.05670 R21 2.06451 0.00005 0.00093 0.00028 0.00122 2.06573 R22 2.06250 0.00000 0.00040 0.00012 0.00052 2.06302 A1 2.16214 -0.00007 -0.00157 0.00056 -0.00103 2.16111 A2 1.99886 -0.00001 -0.00128 -0.00111 -0.00240 1.99645 A3 2.12196 0.00009 0.00298 0.00059 0.00356 2.12552 A4 2.26351 -0.00012 -0.00198 0.00001 -0.00199 2.26151 A5 2.01639 0.00024 0.00096 0.00011 0.00104 2.01743 A6 2.00233 -0.00001 0.00152 -0.00082 0.00068 2.00301 A7 2.16837 -0.00022 -0.00188 0.00036 -0.00158 2.16679 A8 2.01838 0.00012 0.00221 -0.00087 0.00128 2.01966 A9 2.09633 0.00012 0.00007 0.00024 0.00026 2.09659 A10 2.04429 -0.00003 0.00045 -0.00016 0.00029 2.04458 A11 2.16225 -0.00005 -0.00172 0.00088 -0.00085 2.16140 A12 2.07329 0.00008 0.00100 -0.00041 0.00060 2.07389 A13 2.14253 -0.00002 -0.00045 0.00004 -0.00041 2.14212 A14 2.05922 0.00001 0.00021 0.00004 0.00026 2.05948 A15 2.08114 0.00001 0.00018 -0.00004 0.00015 2.08128 A16 2.08317 -0.00001 -0.00016 0.00032 0.00015 2.08332 A17 2.09617 -0.00000 0.00029 -0.00030 -0.00001 2.09617 A18 2.10373 0.00001 -0.00017 0.00003 -0.00014 2.10359 A19 2.08112 -0.00003 0.00054 -0.00055 -0.00002 2.08110 A20 2.10777 0.00002 -0.00030 0.00016 -0.00014 2.10764 A21 2.09410 0.00001 -0.00023 0.00038 0.00015 2.09426 A22 2.11833 -0.00005 -0.00063 0.00034 -0.00029 2.11805 A23 2.07281 0.00004 0.00021 -0.00007 0.00014 2.07295 A24 2.09183 0.00000 0.00038 -0.00022 0.00015 2.09198 A25 1.91820 -0.00003 -0.00008 -0.00026 -0.00034 1.91786 A26 1.94072 0.00005 -0.00082 0.00161 0.00079 1.94150 A27 1.95151 0.00002 0.00030 -0.00031 -0.00001 1.95150 A28 1.88418 -0.00000 0.00021 -0.00018 0.00002 1.88421 A29 1.90649 -0.00002 0.00094 -0.00184 -0.00090 1.90559 A30 1.86064 -0.00002 -0.00053 0.00096 0.00043 1.86107 A31 1.89595 -0.00002 0.00080 -0.00031 0.00048 1.89643 A32 1.89548 0.00004 0.00223 0.00119 0.00341 1.89888 A33 1.98672 -0.00000 -0.00418 -0.00081 -0.00499 1.98173 A34 1.88055 -0.00000 0.00318 0.00050 0.00366 1.88421 A35 1.91118 0.00001 0.00199 -0.00053 0.00146 1.91263 A36 1.89118 -0.00002 -0.00359 0.00005 -0.00355 1.88763 D1 -0.17806 0.00141 -0.00812 -0.00006 -0.00820 -0.18625 D2 3.01353 -0.00140 -0.01952 0.01815 -0.00138 3.01215 D3 2.98603 0.00137 -0.01367 -0.00194 -0.01560 2.97042 D4 -0.10557 -0.00145 -0.02507 0.01627 -0.00879 -0.11436 D5 2.40486 0.00004 0.12855 0.00665 0.13521 2.54007 D6 -1.83753 0.00004 0.13398 0.00773 0.14172 -1.69582 D7 0.27069 0.00005 0.12824 0.00811 0.13636 0.40705 D8 -0.71482 -0.00000 0.12323 0.00482 0.12804 -0.58678 D9 1.32598 0.00000 0.12865 0.00589 0.13454 1.46052 D10 -2.84899 0.00001 0.12292 0.00628 0.12919 -2.71980 D11 -0.62832 -0.00510 -0.00000 0.00000 -0.00000 -0.62832 D12 2.49755 -0.00341 0.01706 -0.01949 -0.00243 2.49512 D13 2.46361 -0.00230 0.01131 -0.01807 -0.00676 2.45685 D14 -0.69371 -0.00061 0.02837 -0.03756 -0.00919 -0.70290 D15 3.09893 0.00097 0.00600 -0.00892 -0.00294 3.09599 D16 -0.13173 0.00103 0.00238 -0.00485 -0.00249 -0.13422 D17 -0.02627 -0.00079 -0.01182 0.01140 -0.00042 -0.02669 D18 3.02625 -0.00073 -0.01544 0.01546 0.00003 3.02628 D19 -3.12176 -0.00081 -0.00562 0.00769 0.00205 -3.11971 D20 -0.00240 -0.00093 -0.00796 0.01028 0.00230 -0.00010 D21 0.00481 0.00080 0.01063 -0.01093 -0.00030 0.00451 D22 3.12417 0.00068 0.00829 -0.00834 -0.00005 3.12412 D23 0.01988 0.00033 0.00542 -0.00448 0.00094 0.02081 D24 3.13515 0.00020 0.00295 -0.00235 0.00060 3.13575 D25 -3.03736 0.00028 0.00899 -0.00839 0.00059 -3.03677 D26 0.07791 0.00016 0.00652 -0.00627 0.00025 0.07816 D27 -2.76601 -0.00003 0.02153 -0.01384 0.00769 -2.75832 D28 -0.68075 -0.00003 0.02121 -0.01321 0.00800 -0.67275 D29 1.39684 -0.00000 0.02019 -0.01111 0.00907 1.40591 D30 0.28513 0.00002 0.01782 -0.00969 0.00813 0.29326 D31 2.37039 0.00003 0.01750 -0.00907 0.00844 2.37882 D32 -1.83520 0.00005 0.01648 -0.00697 0.00951 -1.82569 D33 0.00866 0.00015 0.00259 -0.00333 -0.00073 0.00793 D34 3.13413 -0.00006 -0.00068 0.00051 -0.00016 3.13396 D35 -3.10630 0.00027 0.00509 -0.00548 -0.00039 -3.10669 D36 0.01917 0.00007 0.00182 -0.00164 0.00018 0.01935 D37 -0.03078 -0.00016 -0.00419 0.00418 -0.00001 -0.03079 D38 3.13179 -0.00026 -0.00498 0.00492 -0.00006 3.13173 D39 3.12701 0.00005 -0.00091 0.00032 -0.00059 3.12642 D40 0.00639 -0.00005 -0.00170 0.00106 -0.00064 0.00576 D41 0.02438 -0.00031 -0.00236 0.00288 0.00051 0.02489 D42 -3.09475 -0.00019 0.00001 0.00026 0.00026 -3.09449 D43 -3.13802 -0.00021 -0.00158 0.00214 0.00056 -3.13746 D44 0.02604 -0.00009 0.00079 -0.00047 0.00031 0.02635 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.208230 0.001800 NO RMS Displacement 0.042956 0.001200 NO Predicted change in Energy=-1.253268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494989 0.382326 0.418398 2 7 0 0.232084 -0.588807 1.066859 3 6 0 1.322421 -0.452845 1.971220 4 6 0 2.315575 0.536457 1.866755 5 6 0 3.291159 0.570318 2.869705 6 6 0 3.318523 -0.334921 3.920341 7 6 0 2.348883 -1.328854 3.989302 8 6 0 1.354059 -1.371254 3.026867 9 1 0 0.567551 -2.115154 3.095462 10 1 0 2.354220 -2.053045 4.794797 11 1 0 4.098036 -0.273742 4.670011 12 1 0 4.067180 1.324475 2.799788 13 6 0 2.446331 1.472514 0.695221 14 1 0 3.464129 1.861770 0.643066 15 1 0 2.232786 0.960671 -0.246149 16 1 0 1.747101 2.306043 0.762746 17 8 0 -0.419466 1.568581 0.674516 18 6 0 -1.435171 -0.147095 -0.650947 19 1 0 -2.329152 0.473448 -0.666788 20 1 0 -0.946402 -0.058906 -1.624742 21 1 0 -1.717261 -1.191622 -0.505314 22 1 0 -0.010507 -1.540358 0.837740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375587 0.000000 3 C 2.532143 1.423091 0.000000 4 C 3.165559 2.499397 1.405697 0.000000 5 C 4.514329 3.735206 2.393756 1.399579 0.000000 6 C 5.226942 4.211047 2.792382 2.445898 1.387099 7 C 4.875152 3.683637 2.427689 2.825898 2.397548 8 C 3.646661 2.390122 1.399596 2.430995 2.747137 9 H 3.812227 2.560762 2.144066 3.405341 3.831549 10 H 5.762108 4.532656 3.405559 3.909021 3.386129 11 H 6.293053 5.294105 3.875511 3.419332 2.145830 12 H 5.231830 4.622948 3.373291 2.135332 1.084366 13 C 3.149048 3.047958 2.568726 1.505255 2.501214 14 H 4.232475 4.078118 3.421747 2.138468 2.579862 15 H 2.866506 2.850909 2.782717 2.156658 3.313770 16 H 2.974261 3.281451 3.041747 2.161812 3.136261 17 O 1.215936 2.287526 2.966778 3.157082 4.425396 18 C 1.519120 2.434278 3.817533 4.568825 5.936991 19 H 2.133093 3.270146 4.599032 5.291153 6.641089 20 H 2.138430 2.985690 4.270093 4.815133 6.209099 21 H 2.196476 2.575862 3.989823 4.987658 6.291221 22 H 2.026644 1.008362 2.060136 3.283701 4.414163 6 7 8 9 10 6 C 0.000000 7 C 1.390273 0.000000 8 C 2.394034 1.384830 0.000000 9 H 3.378979 2.142513 1.084752 0.000000 10 H 2.155575 1.083191 2.142600 2.466532 0.000000 11 H 1.083231 2.153175 3.381399 4.281860 2.494471 12 H 2.137691 3.377520 3.831389 4.915879 4.280413 13 C 3.798544 4.325289 3.836228 4.707688 5.407825 14 H 3.948061 4.756170 4.537329 5.497302 5.813307 15 H 4.496334 4.816061 4.113717 4.837361 5.874382 16 H 4.406184 4.897477 4.336270 5.136135 5.968892 17 O 5.303891 5.200644 4.161920 4.517199 6.147050 18 C 6.597693 6.103075 4.775425 4.681851 6.902771 19 H 7.320618 6.841892 5.532817 5.407983 7.625356 20 H 7.000979 6.632433 5.352742 5.366613 7.488737 21 H 6.758660 6.062503 4.684185 4.363355 6.738708 22 H 4.694459 3.942563 2.585134 2.400385 4.638220 11 12 13 14 15 11 H 0.000000 12 H 2.460281 0.000000 13 C 4.645050 2.660501 0.000000 14 H 4.602014 2.302999 1.090942 0.000000 15 H 5.401070 3.574225 1.092594 1.766038 0.000000 16 H 5.239170 3.239719 1.090070 1.777608 1.750367 17 O 6.306025 4.970549 2.867481 3.894774 2.872563 18 C 7.677565 6.659501 4.416034 5.450977 3.852909 19 H 8.387399 7.324920 5.065416 6.099612 4.607125 20 H 8.069475 6.828339 4.386127 5.318340 3.612103 21 H 7.838633 7.121390 5.086689 6.122809 4.505819 22 H 5.759405 5.355785 3.890214 4.866772 3.530202 16 17 18 19 20 16 H 0.000000 17 O 2.290338 0.000000 18 C 4.259491 2.394170 0.000000 19 H 4.692314 2.577850 1.088360 0.000000 20 H 4.306744 2.865827 1.093138 1.764391 0.000000 21 H 5.083644 3.270319 1.091705 1.781275 1.769290 22 H 4.229611 3.139966 2.487375 3.419815 3.022320 21 22 21 H 0.000000 22 H 2.199641 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3341381 0.7482325 0.6050735 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.2949259893 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.11D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.42D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.008238 0.003733 0.008582 Rot= 0.999997 -0.001838 -0.000824 -0.001449 Ang= -0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.723788019 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003579228 0.000284096 0.004205539 2 7 0.007419742 -0.002057300 -0.008590277 3 6 -0.006635957 0.004958247 0.007303608 4 6 0.002815819 -0.003111665 -0.003023010 5 6 0.000045264 -0.000031272 0.000040195 6 6 -0.000003061 0.000016844 0.000000666 7 6 0.000006228 -0.000001647 0.000004437 8 6 -0.000022279 0.000010056 -0.000009313 9 1 0.000000229 -0.000004873 0.000015191 10 1 -0.000007237 -0.000001901 -0.000006859 11 1 0.000006921 0.000008679 -0.000004857 12 1 0.000003156 -0.000002445 -0.000001865 13 6 0.000009261 0.000050071 0.000086362 14 1 0.000011341 0.000009956 -0.000018023 15 1 0.000001127 -0.000005479 -0.000014165 16 1 -0.000000855 -0.000026687 -0.000014562 17 8 -0.000028335 -0.000042644 0.000038757 18 6 0.000089456 0.000051724 -0.000159128 19 1 -0.000069679 -0.000031963 0.000054931 20 1 -0.000037468 -0.000010464 0.000027787 21 1 0.000010468 -0.000002722 0.000099621 22 1 -0.000034912 -0.000058610 -0.000035035 ------------------------------------------------------------------- Cartesian Forces: Max 0.008590277 RMS 0.002175810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005115679 RMS 0.000755115 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 37 out of 41 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 4 5 DE= -7.29D-06 DEPred=-1.25D-05 R= 5.82D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 2.8660D+00 9.9152D-01 Trust test= 5.82D-01 RLast= 3.31D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00029 0.00172 0.00417 0.01664 0.01851 Eigenvalues --- 0.01915 0.02093 0.02160 0.02216 0.02280 Eigenvalues --- 0.02462 0.02478 0.02668 0.04482 0.05698 Eigenvalues --- 0.06022 0.06196 0.06668 0.11663 0.12225 Eigenvalues --- 0.13754 0.14161 0.14391 0.15032 0.15376 Eigenvalues --- 0.15647 0.15897 0.15983 0.16392 0.19913 Eigenvalues --- 0.20487 0.21398 0.22247 0.22669 0.23349 Eigenvalues --- 0.25167 0.27488 0.31118 0.32635 0.33133 Eigenvalues --- 0.34126 0.34262 0.34571 0.34683 0.35115 Eigenvalues --- 0.35474 0.35572 0.35627 0.36266 0.37526 Eigenvalues --- 0.37899 0.42856 0.44281 0.46266 0.46932 Eigenvalues --- 0.47689 0.48180 0.54801 0.881251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.06050061D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69474 0.27101 0.03424 Iteration 1 RMS(Cart)= 0.01539919 RMS(Int)= 0.00031723 Iteration 2 RMS(Cart)= 0.00033076 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59948 0.00008 -0.00013 0.00018 0.00005 2.59953 R2 2.29779 -0.00004 0.00003 -0.00007 -0.00004 2.29774 R3 2.87072 -0.00001 0.00020 -0.00008 0.00012 2.87085 R4 2.68925 0.00006 0.00024 -0.00007 0.00017 2.68942 R5 1.90553 0.00007 -0.00006 0.00010 0.00004 1.90557 R6 2.65638 0.00007 0.00015 0.00001 0.00016 2.65654 R7 2.64485 -0.00001 0.00010 -0.00008 0.00003 2.64488 R8 2.64482 0.00006 0.00010 0.00005 0.00015 2.64497 R9 2.84452 -0.00001 0.00006 -0.00010 -0.00004 2.84448 R10 2.62124 -0.00001 -0.00005 -0.00001 -0.00006 2.62118 R11 2.04915 0.00000 -0.00002 0.00002 -0.00000 2.04915 R12 2.62724 0.00002 -0.00002 0.00003 0.00001 2.62724 R13 2.04701 0.00000 0.00001 -0.00000 0.00000 2.04701 R14 2.61695 0.00000 -0.00005 0.00003 -0.00002 2.61693 R15 2.04693 -0.00000 -0.00001 -0.00000 -0.00001 2.04693 R16 2.04988 0.00000 0.00001 0.00001 0.00001 2.04990 R17 2.06158 0.00002 0.00001 0.00001 0.00002 2.06161 R18 2.06470 0.00001 0.00006 0.00004 0.00010 2.06480 R19 2.05993 -0.00002 -0.00013 0.00000 -0.00013 2.05980 R20 2.05670 0.00004 0.00048 0.00009 0.00057 2.05727 R21 2.06573 -0.00004 -0.00042 -0.00009 -0.00051 2.06523 R22 2.06302 0.00001 -0.00018 0.00003 -0.00015 2.06288 A1 2.16111 0.00003 0.00039 -0.00012 0.00027 2.16138 A2 1.99645 -0.00011 0.00080 -0.00036 0.00043 1.99689 A3 2.12552 0.00007 -0.00123 0.00047 -0.00076 2.12476 A4 2.26151 0.00011 0.00070 -0.00013 0.00058 2.26209 A5 2.01743 0.00005 -0.00036 0.00006 -0.00030 2.01713 A6 2.00301 -0.00004 -0.00028 0.00007 -0.00021 2.00280 A7 2.16679 0.00004 0.00057 -0.00025 0.00033 2.16712 A8 2.01966 -0.00004 -0.00050 0.00015 -0.00034 2.01932 A9 2.09659 0.00002 -0.00008 0.00009 0.00001 2.09660 A10 2.04458 -0.00005 -0.00011 -0.00005 -0.00016 2.04442 A11 2.16140 0.00009 0.00034 -0.00002 0.00032 2.16172 A12 2.07389 -0.00004 -0.00023 0.00007 -0.00016 2.07373 A13 2.14212 0.00001 0.00015 -0.00001 0.00014 2.14226 A14 2.05948 -0.00000 -0.00009 -0.00002 -0.00011 2.05937 A15 2.08128 -0.00001 -0.00005 0.00003 -0.00003 2.08126 A16 2.08332 0.00000 -0.00004 0.00000 -0.00004 2.08328 A17 2.09617 -0.00001 -0.00001 -0.00002 -0.00004 2.09613 A18 2.10359 0.00001 0.00005 0.00002 0.00007 2.10366 A19 2.08110 0.00001 -0.00002 0.00002 -0.00000 2.08110 A20 2.10764 0.00001 0.00006 0.00002 0.00007 2.10771 A21 2.09426 -0.00002 -0.00004 -0.00003 -0.00007 2.09419 A22 2.11805 -0.00001 0.00012 -0.00005 0.00007 2.11811 A23 2.07295 0.00001 -0.00005 0.00013 0.00008 2.07303 A24 2.09198 -0.00001 -0.00006 -0.00008 -0.00015 2.09184 A25 1.91786 0.00003 0.00011 0.00006 0.00016 1.91802 A26 1.94150 -0.00001 -0.00020 0.00006 -0.00014 1.94137 A27 1.95150 0.00000 -0.00001 0.00005 0.00003 1.95154 A28 1.88421 -0.00001 -0.00002 -0.00005 -0.00006 1.88414 A29 1.90559 -0.00000 0.00023 0.00002 0.00025 1.90584 A30 1.86107 -0.00001 -0.00011 -0.00015 -0.00025 1.86082 A31 1.89643 0.00002 -0.00018 -0.00007 -0.00026 1.89617 A32 1.89888 0.00008 -0.00115 0.00085 -0.00030 1.89859 A33 1.98173 -0.00016 0.00173 -0.00101 0.00072 1.98244 A34 1.88421 0.00002 -0.00127 0.00045 -0.00082 1.88339 A35 1.91263 -0.00000 -0.00054 -0.00042 -0.00096 1.91168 A36 1.88763 0.00005 0.00126 0.00028 0.00154 1.88917 D1 -0.18625 0.00141 0.00290 -0.00019 0.00271 -0.18354 D2 3.01215 -0.00144 0.00137 -0.00032 0.00105 3.01320 D3 2.97042 0.00149 0.00543 0.00092 0.00634 2.97677 D4 -0.11436 -0.00136 0.00390 0.00078 0.00468 -0.10968 D5 2.54007 -0.00011 -0.04752 -0.00130 -0.04882 2.49125 D6 -1.69582 -0.00003 -0.04977 -0.00033 -0.05010 -1.74592 D7 0.40705 -0.00001 -0.04785 -0.00003 -0.04788 0.35917 D8 -0.58678 -0.00004 -0.04507 -0.00021 -0.04528 -0.63206 D9 1.46052 0.00004 -0.04732 0.00075 -0.04656 1.41395 D10 -2.71980 0.00006 -0.04541 0.00106 -0.04435 -2.76415 D11 -0.62832 -0.00512 0.00000 0.00000 -0.00000 -0.62832 D12 2.49512 -0.00338 -0.00009 -0.00033 -0.00041 2.49471 D13 2.45685 -0.00228 0.00151 0.00013 0.00165 2.45849 D14 -0.70290 -0.00055 0.00143 -0.00019 0.00123 -0.70167 D15 3.09599 0.00103 0.00061 -0.00028 0.00033 3.09632 D16 -0.13422 0.00108 0.00065 -0.00028 0.00037 -0.13386 D17 -0.02669 -0.00078 0.00070 0.00006 0.00076 -0.02593 D18 3.02628 -0.00073 0.00074 0.00006 0.00080 3.02708 D19 -3.11971 -0.00086 -0.00035 0.00027 -0.00008 -3.11979 D20 -0.00010 -0.00098 -0.00031 0.00029 -0.00002 -0.00012 D21 0.00451 0.00081 -0.00043 -0.00004 -0.00047 0.00404 D22 3.12412 0.00068 -0.00039 -0.00002 -0.00041 3.12371 D23 0.02081 0.00031 -0.00055 -0.00003 -0.00058 0.02023 D24 3.13575 0.00020 -0.00033 0.00002 -0.00030 3.13545 D25 -3.03677 0.00025 -0.00062 -0.00002 -0.00064 -3.03741 D26 0.07816 0.00014 -0.00039 0.00003 -0.00036 0.07780 D27 -2.75832 -0.00003 -0.00339 0.00039 -0.00300 -2.76132 D28 -0.67275 -0.00003 -0.00347 0.00041 -0.00306 -0.67581 D29 1.40591 -0.00004 -0.00375 0.00030 -0.00345 1.40246 D30 0.29326 0.00003 -0.00335 0.00038 -0.00296 0.29030 D31 2.37882 0.00002 -0.00343 0.00040 -0.00302 2.37580 D32 -1.82569 0.00001 -0.00370 0.00029 -0.00341 -1.82911 D33 0.00793 0.00017 0.00010 -0.00003 0.00007 0.00800 D34 3.13396 -0.00005 0.00008 0.00002 0.00011 3.13407 D35 -3.10669 0.00028 -0.00013 -0.00008 -0.00021 -3.10690 D36 0.01935 0.00006 -0.00014 -0.00003 -0.00017 0.01918 D37 -0.03079 -0.00017 0.00021 0.00005 0.00026 -0.03053 D38 3.13173 -0.00027 0.00026 -0.00010 0.00016 3.13189 D39 3.12642 0.00005 0.00022 -0.00000 0.00022 3.12665 D40 0.00576 -0.00004 0.00028 -0.00015 0.00013 0.00589 D41 0.02489 -0.00031 -0.00004 -0.00002 -0.00006 0.02483 D42 -3.09449 -0.00019 -0.00008 -0.00004 -0.00012 -3.09460 D43 -3.13746 -0.00022 -0.00009 0.00013 0.00003 -3.13743 D44 0.02635 -0.00009 -0.00013 0.00011 -0.00002 0.02632 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.074077 0.001800 NO RMS Displacement 0.015402 0.001200 NO Predicted change in Energy=-2.526272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491888 0.382484 0.413664 2 7 0 0.233616 -0.588011 1.064886 3 6 0 1.323075 -0.452010 1.970442 4 6 0 2.317869 0.535770 1.866044 5 6 0 3.292255 0.569165 2.870287 6 6 0 3.316613 -0.334493 3.922316 7 6 0 2.345036 -1.326520 3.991516 8 6 0 1.351568 -1.368706 3.027685 9 1 0 0.563705 -2.111167 3.096440 10 1 0 2.347830 -2.049441 4.798158 11 1 0 4.095278 -0.273549 4.672886 12 1 0 4.069653 1.321897 2.800339 13 6 0 2.451765 1.470524 0.693850 14 1 0 3.469418 1.860549 0.644397 15 1 0 2.241671 0.957250 -0.247577 16 1 0 1.751471 2.303349 0.757848 17 8 0 -0.413927 1.569473 0.665509 18 6 0 -1.437802 -0.148372 -0.649993 19 1 0 -2.350220 0.445216 -0.631871 20 1 0 -0.972565 -0.019707 -1.630485 21 1 0 -1.686629 -1.203972 -0.525712 22 1 0 -0.010703 -1.539730 0.838224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375611 0.000000 3 C 2.532593 1.423182 0.000000 4 C 3.166645 2.499769 1.405783 0.000000 5 C 4.515483 3.735479 2.393782 1.399660 0.000000 6 C 5.227750 4.211181 2.792457 2.446038 1.387067 7 C 4.875434 3.683565 2.427738 2.826039 2.397499 8 C 3.646657 2.389954 1.399610 2.431086 2.747069 9 H 3.811806 2.560504 2.144136 3.405473 3.831490 10 H 5.762122 4.532439 3.405567 3.909157 3.386108 11 H 6.293921 5.294240 3.875586 3.419436 2.145781 12 H 5.233198 4.623280 3.373302 2.135333 1.084364 13 C 3.150782 3.048838 2.569001 1.505235 2.501150 14 H 4.234366 4.079542 3.422442 2.138579 2.579466 15 H 2.870529 2.853537 2.783782 2.156582 3.312917 16 H 2.973355 3.279956 3.040709 2.161767 3.137484 17 O 1.215914 2.287696 2.967562 3.157933 4.426901 18 C 1.519186 2.434693 3.818549 4.572041 5.939754 19 H 2.133185 3.259256 4.590222 5.295171 6.642138 20 H 2.138072 3.007136 4.292263 4.833345 6.228356 21 H 2.196970 2.568414 3.981777 4.978273 6.282206 22 H 2.026499 1.008384 2.060101 3.284260 4.414324 6 7 8 9 10 6 C 0.000000 7 C 1.390276 0.000000 8 C 2.394026 1.384821 0.000000 9 H 3.378926 2.142422 1.084760 0.000000 10 H 2.155618 1.083187 2.142548 2.466324 0.000000 11 H 1.083231 2.153221 3.381420 4.281825 2.494606 12 H 2.137645 3.377472 3.831320 4.915819 4.280406 13 C 3.798558 4.325442 3.836463 4.708049 5.407985 14 H 3.947949 4.756558 4.537999 5.498200 5.813752 15 H 4.495788 4.816244 4.114572 4.838720 5.874599 16 H 4.407009 4.897435 4.335443 5.134954 5.968796 17 O 5.305545 5.202017 4.162902 4.517998 6.148385 18 C 6.598871 6.102582 4.774423 4.679141 6.901262 19 H 7.311741 6.823502 5.512340 5.378323 7.601329 20 H 7.023512 6.657412 5.377726 5.392417 7.514805 21 H 6.750805 6.055963 4.678078 4.359701 6.733147 22 H 4.694172 3.941855 2.584332 2.399172 4.637194 11 12 13 14 15 11 H 0.000000 12 H 2.460190 0.000000 13 C 4.644960 2.660253 0.000000 14 H 4.601608 2.301850 1.090955 0.000000 15 H 5.400156 3.572713 1.092645 1.766049 0.000000 16 H 5.240358 3.241756 1.090002 1.777718 1.750188 17 O 6.307831 4.972050 2.867540 3.894296 2.874151 18 C 7.678781 6.663223 4.422156 5.458206 3.863012 19 H 8.378634 7.332353 5.086045 6.123742 4.636305 20 H 8.091968 6.845148 4.398790 5.333072 3.632931 21 H 7.830808 7.111779 5.076077 6.111077 4.492191 22 H 5.759074 5.356128 3.891815 4.869364 3.533704 16 17 18 19 20 16 H 0.000000 17 O 2.288242 0.000000 18 C 4.261973 2.393712 0.000000 19 H 4.712520 2.587736 1.088660 0.000000 20 H 4.303614 2.847658 1.092870 1.763893 0.000000 21 H 5.076353 3.275786 1.091628 1.780854 1.769998 22 H 4.228590 3.139995 2.487424 3.402135 3.054533 21 22 21 H 0.000000 22 H 2.186728 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3333436 0.7481088 0.6047086 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.2414816954 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.11D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.37D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.003148 -0.001190 -0.003159 Rot= 1.000000 0.000627 0.000298 0.000523 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.723790082 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003656210 0.000178069 0.004360798 2 7 0.007470924 -0.002088865 -0.008661236 3 6 -0.006651557 0.005066625 0.007265244 4 6 0.002833324 -0.003163466 -0.002955178 5 6 0.000004608 0.000001917 0.000002899 6 6 -0.000007873 -0.000005029 0.000001650 7 6 0.000012529 -0.000000042 0.000004178 8 6 -0.000001698 -0.000002685 -0.000015292 9 1 0.000000499 -0.000000306 0.000003172 10 1 -0.000002999 0.000000124 -0.000002238 11 1 0.000003100 0.000004814 -0.000001830 12 1 0.000000853 -0.000001863 0.000000689 13 6 0.000010332 -0.000003074 0.000016728 14 1 0.000000038 0.000000317 -0.000005090 15 1 -0.000000080 -0.000003657 -0.000004207 16 1 0.000000028 0.000000765 0.000001257 17 8 -0.000005494 0.000007964 -0.000007324 18 6 -0.000007314 -0.000005344 0.000022754 19 1 0.000007969 0.000003812 -0.000015153 20 1 -0.000000311 0.000004449 -0.000000690 21 1 -0.000007591 0.000001175 -0.000013369 22 1 -0.000003078 0.000004299 0.000002240 ------------------------------------------------------------------- Cartesian Forces: Max 0.008661236 RMS 0.002191857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005131965 RMS 0.000756693 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 37 out of 41 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 4 5 6 DE= -2.06D-06 DEPred=-2.53D-06 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.8660D+00 3.4878D-01 Trust test= 8.16D-01 RLast= 1.16D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00033 0.00168 0.00418 0.01665 0.01844 Eigenvalues --- 0.01917 0.02091 0.02176 0.02230 0.02280 Eigenvalues --- 0.02462 0.02475 0.02670 0.04478 0.05710 Eigenvalues --- 0.06020 0.06184 0.06693 0.11682 0.12216 Eigenvalues --- 0.13777 0.14147 0.14428 0.15027 0.15373 Eigenvalues --- 0.15677 0.15885 0.15974 0.16400 0.19895 Eigenvalues --- 0.20479 0.21412 0.22253 0.22703 0.23368 Eigenvalues --- 0.25137 0.27698 0.31156 0.32671 0.33153 Eigenvalues --- 0.34123 0.34265 0.34576 0.34684 0.35117 Eigenvalues --- 0.35475 0.35572 0.35628 0.36270 0.37592 Eigenvalues --- 0.38031 0.42847 0.44303 0.46311 0.46904 Eigenvalues --- 0.47637 0.48177 0.56436 0.881271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.64352485D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.48025 0.39649 0.11158 0.01168 Iteration 1 RMS(Cart)= 0.00194948 RMS(Int)= 0.00000523 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59953 0.00001 -0.00007 0.00012 0.00004 2.59957 R2 2.29774 0.00001 0.00003 -0.00003 0.00000 2.29775 R3 2.87085 0.00001 0.00002 -0.00002 -0.00000 2.87084 R4 2.68942 0.00002 0.00000 0.00000 0.00001 2.68943 R5 1.90557 -0.00000 -0.00005 0.00006 0.00001 1.90558 R6 2.65654 0.00000 -0.00002 0.00003 0.00001 2.65656 R7 2.64488 -0.00001 0.00003 -0.00003 -0.00000 2.64488 R8 2.64497 0.00001 -0.00004 0.00005 0.00001 2.64498 R9 2.84448 -0.00001 0.00004 -0.00006 -0.00002 2.84446 R10 2.62118 0.00001 0.00001 -0.00001 0.00000 2.62118 R11 2.04915 -0.00000 -0.00001 0.00000 -0.00000 2.04915 R12 2.62724 0.00000 -0.00001 0.00001 -0.00001 2.62724 R13 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R14 2.61693 0.00000 -0.00001 0.00002 0.00001 2.61694 R15 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R16 2.04990 0.00000 -0.00000 0.00001 0.00000 2.04990 R17 2.06161 0.00000 -0.00001 0.00001 -0.00000 2.06160 R18 2.06480 0.00001 -0.00003 0.00004 0.00001 2.06481 R19 2.05980 0.00000 0.00001 -0.00001 0.00000 2.05981 R20 2.05727 -0.00000 -0.00011 0.00004 -0.00007 2.05720 R21 2.06523 0.00000 0.00010 -0.00005 0.00005 2.06527 R22 2.06288 -0.00000 0.00000 0.00001 0.00002 2.06290 A1 2.16138 -0.00000 0.00001 -0.00003 -0.00002 2.16137 A2 1.99689 0.00003 0.00009 -0.00014 -0.00005 1.99684 A3 2.12476 -0.00003 -0.00009 0.00016 0.00007 2.12483 A4 2.26209 0.00005 -0.00002 0.00008 0.00006 2.26215 A5 2.01713 0.00011 0.00001 -0.00005 -0.00004 2.01709 A6 2.00280 -0.00004 0.00000 -0.00001 -0.00001 2.00279 A7 2.16712 0.00002 0.00006 -0.00003 0.00003 2.16715 A8 2.01932 -0.00002 -0.00002 -0.00001 -0.00002 2.01930 A9 2.09660 0.00003 -0.00004 0.00003 -0.00001 2.09659 A10 2.04442 -0.00003 0.00004 -0.00005 -0.00001 2.04441 A11 2.16172 0.00005 -0.00003 0.00004 0.00001 2.16173 A12 2.07373 -0.00002 -0.00001 0.00000 -0.00000 2.07373 A13 2.14226 0.00000 -0.00002 0.00002 0.00001 2.14227 A14 2.05937 0.00001 0.00002 -0.00002 0.00001 2.05938 A15 2.08126 -0.00001 -0.00001 -0.00001 -0.00002 2.08124 A16 2.08328 0.00000 0.00000 -0.00001 -0.00000 2.08328 A17 2.09613 -0.00001 0.00001 -0.00004 -0.00002 2.09611 A18 2.10366 0.00000 -0.00002 0.00004 0.00003 2.10369 A19 2.08110 0.00000 -0.00000 0.00000 -0.00000 2.08109 A20 2.10771 0.00001 -0.00002 0.00004 0.00002 2.10773 A21 2.09419 -0.00001 0.00002 -0.00004 -0.00002 2.09417 A22 2.11811 -0.00001 0.00001 -0.00000 0.00001 2.11812 A23 2.07303 0.00001 -0.00006 0.00007 0.00001 2.07304 A24 2.09184 0.00001 0.00005 -0.00007 -0.00002 2.09182 A25 1.91802 0.00001 -0.00004 0.00008 0.00003 1.91805 A26 1.94137 -0.00000 -0.00001 -0.00001 -0.00002 1.94134 A27 1.95154 -0.00000 -0.00002 0.00002 -0.00000 1.95154 A28 1.88414 -0.00000 0.00003 -0.00005 -0.00002 1.88412 A29 1.90584 -0.00000 -0.00003 0.00005 0.00001 1.90585 A30 1.86082 0.00000 0.00009 -0.00009 0.00000 1.86082 A31 1.89617 0.00001 0.00006 -0.00002 0.00004 1.89621 A32 1.89859 -0.00001 -0.00030 0.00038 0.00007 1.89866 A33 1.98244 0.00003 0.00031 -0.00043 -0.00011 1.98233 A34 1.88339 -0.00001 -0.00008 0.00016 0.00009 1.88348 A35 1.91168 -0.00001 0.00029 -0.00020 0.00008 1.91176 A36 1.88917 -0.00001 -0.00030 0.00014 -0.00016 1.88901 D1 -0.18354 0.00142 -0.00026 0.00008 -0.00018 -0.18372 D2 3.01320 -0.00142 -0.00005 -0.00030 -0.00035 3.01285 D3 2.97677 0.00141 -0.00115 0.00058 -0.00057 2.97619 D4 -0.10968 -0.00143 -0.00093 0.00019 -0.00074 -0.11042 D5 2.49125 0.00002 0.00658 -0.00050 0.00608 2.49733 D6 -1.74592 0.00000 0.00635 -0.00011 0.00625 -1.73967 D7 0.35917 0.00000 0.00595 0.00006 0.00602 0.36519 D8 -0.63206 0.00001 0.00571 -0.00001 0.00570 -0.62636 D9 1.41395 -0.00001 0.00549 0.00038 0.00587 1.41982 D10 -2.76415 -0.00001 0.00509 0.00055 0.00564 -2.75851 D11 -0.62832 -0.00513 0.00000 0.00000 -0.00000 -0.62832 D12 2.49471 -0.00338 0.00023 -0.00001 0.00022 2.49493 D13 2.45849 -0.00231 -0.00021 0.00038 0.00017 2.45866 D14 -0.70167 -0.00056 0.00002 0.00037 0.00039 -0.70128 D15 3.09632 0.00103 0.00009 0.00003 0.00012 3.09644 D16 -0.13386 0.00107 0.00008 0.00003 0.00010 -0.13375 D17 -0.02593 -0.00080 -0.00015 0.00003 -0.00012 -0.02605 D18 3.02708 -0.00075 -0.00016 0.00003 -0.00013 3.02695 D19 -3.11979 -0.00086 -0.00012 0.00000 -0.00012 -3.11990 D20 -0.00012 -0.00098 -0.00014 -0.00001 -0.00015 -0.00027 D21 0.00404 0.00082 0.00010 -0.00000 0.00010 0.00414 D22 3.12371 0.00069 0.00008 -0.00002 0.00007 3.12377 D23 0.02023 0.00032 0.00010 -0.00004 0.00005 0.02029 D24 3.13545 0.00020 0.00004 -0.00001 0.00002 3.13547 D25 -3.03741 0.00027 0.00011 -0.00004 0.00007 -3.03734 D26 0.07780 0.00015 0.00005 -0.00002 0.00003 0.07783 D27 -2.76132 -0.00002 0.00025 -0.00043 -0.00017 -2.76149 D28 -0.67581 -0.00002 0.00025 -0.00045 -0.00020 -0.67601 D29 1.40246 -0.00002 0.00034 -0.00055 -0.00021 1.40225 D30 0.29030 0.00002 0.00024 -0.00043 -0.00019 0.29011 D31 2.37580 0.00002 0.00024 -0.00045 -0.00021 2.37559 D32 -1.82911 0.00002 0.00033 -0.00056 -0.00023 -1.82933 D33 0.00800 0.00017 0.00001 0.00002 0.00003 0.00803 D34 3.13407 -0.00006 -0.00002 0.00002 -0.00000 3.13407 D35 -3.10690 0.00029 0.00007 -0.00001 0.00006 -3.10683 D36 0.01918 0.00006 0.00004 -0.00001 0.00003 0.01920 D37 -0.03053 -0.00017 -0.00006 0.00001 -0.00005 -0.03059 D38 3.13189 -0.00027 0.00000 -0.00004 -0.00003 3.13186 D39 3.12665 0.00005 -0.00003 0.00001 -0.00002 3.12663 D40 0.00589 -0.00004 0.00004 -0.00004 0.00000 0.00589 D41 0.02483 -0.00031 0.00001 -0.00002 -0.00001 0.02482 D42 -3.09460 -0.00019 0.00003 -0.00000 0.00002 -3.09458 D43 -3.13743 -0.00022 -0.00006 0.00003 -0.00003 -3.13746 D44 0.02632 -0.00010 -0.00004 0.00004 0.00000 0.02633 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010155 0.001800 NO RMS Displacement 0.001950 0.001200 NO Predicted change in Energy=-9.646842D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492311 0.382500 0.414021 2 7 0 0.233440 -0.587945 1.065087 3 6 0 1.322990 -0.451921 1.970534 4 6 0 2.317677 0.535979 1.866174 5 6 0 3.292237 0.569238 2.870260 6 6 0 3.316904 -0.334685 3.922054 7 6 0 2.345493 -1.326879 3.991149 8 6 0 1.351843 -1.368929 3.027496 9 1 0 0.564101 -2.111524 3.096214 10 1 0 2.348525 -2.050036 4.797577 11 1 0 4.095709 -0.273812 4.672485 12 1 0 4.069545 1.322065 2.800361 13 6 0 2.451299 1.470992 0.694169 14 1 0 3.468853 1.861273 0.644711 15 1 0 2.241288 0.957827 -0.247345 16 1 0 1.750794 2.303625 0.758353 17 8 0 -0.414637 1.569460 0.666094 18 6 0 -1.437669 -0.148425 -0.650092 19 1 0 -2.347857 0.448626 -0.636248 20 1 0 -0.969570 -0.025080 -1.629934 21 1 0 -1.690678 -1.202672 -0.522727 22 1 0 -0.010887 -1.539678 0.838460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375633 0.000000 3 C 2.532649 1.423185 0.000000 4 C 3.166755 2.499798 1.405788 0.000000 5 C 4.515615 3.735500 2.393785 1.399665 0.000000 6 C 5.227883 4.211193 2.792465 2.446048 1.387067 7 C 4.875547 3.683562 2.427745 2.826046 2.397494 8 C 3.646733 2.389939 1.399608 2.431086 2.747061 9 H 3.811866 2.560489 2.144142 3.405481 3.831483 10 H 5.762217 4.532414 3.405563 3.909162 3.386110 11 H 6.294060 5.294254 3.875595 3.419436 2.145767 12 H 5.233348 4.623312 3.373308 2.135340 1.084363 13 C 3.150894 3.048885 2.569005 1.505224 2.501142 14 H 4.234478 4.079618 3.422485 2.138593 2.579461 15 H 2.870709 2.853654 2.783819 2.156560 3.312847 16 H 2.973348 3.279881 3.040631 2.161758 3.137563 17 O 1.215914 2.287705 2.967642 3.158135 4.427156 18 C 1.519184 2.434671 3.818511 4.571939 5.939691 19 H 2.133187 3.260692 4.591450 5.294993 6.642349 20 H 2.138142 3.004528 4.289685 4.831517 6.226392 21 H 2.196897 2.569295 3.982735 4.979626 6.283429 22 H 2.026497 1.008391 2.060105 3.284320 4.414336 6 7 8 9 10 6 C 0.000000 7 C 1.390274 0.000000 8 C 2.394025 1.384824 0.000000 9 H 3.378918 2.142413 1.084761 0.000000 10 H 2.155627 1.083185 2.142538 2.466290 0.000000 11 H 1.083232 2.153236 3.381431 4.281831 2.494649 12 H 2.137635 3.377460 3.831311 4.915811 4.280403 13 C 3.798550 4.325431 3.836453 4.708052 5.407972 14 H 3.947949 4.756564 4.538018 5.498233 5.813757 15 H 4.495711 4.816178 4.114546 4.838724 5.874519 16 H 4.407084 4.897469 4.335415 5.134917 5.968834 17 O 5.305793 5.202220 4.163028 4.518081 6.148575 18 C 6.598876 6.102638 4.774480 4.679279 6.901339 19 H 7.313084 6.825888 5.514916 5.381927 7.604325 20 H 7.020989 6.654390 5.374620 5.389051 7.511531 21 H 6.751693 6.056500 4.678532 4.359676 6.733411 22 H 4.694118 3.941733 2.584195 2.398973 4.637013 11 12 13 14 15 11 H 0.000000 12 H 2.460154 0.000000 13 C 4.644936 2.660253 0.000000 14 H 4.601576 2.301826 1.090954 0.000000 15 H 5.400050 3.572633 1.092653 1.766039 0.000000 16 H 5.240443 3.241893 1.090003 1.777728 1.750195 17 O 6.308094 4.972343 2.867765 3.894497 2.874440 18 C 7.678791 6.663135 4.421947 5.457962 3.862735 19 H 8.379982 7.331864 5.084008 6.121318 4.633657 20 H 8.089463 6.843610 4.397958 5.332161 3.631428 21 H 7.831686 7.113184 5.077922 6.113218 4.494881 22 H 5.759019 5.356170 3.891955 4.869558 3.533949 16 17 18 19 20 16 H 0.000000 17 O 2.288362 0.000000 18 C 4.261755 2.393756 0.000000 19 H 4.710081 2.586446 1.088625 0.000000 20 H 4.304319 2.849957 1.092896 1.763940 0.000000 21 H 5.077304 3.275103 1.091638 1.780886 1.769923 22 H 4.228583 3.139979 2.487384 3.404342 3.050582 21 22 21 H 0.000000 22 H 2.188174 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3333570 0.7480822 0.6047003 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.2377606953 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.11D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.38D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000325 0.000196 0.000244 Rot= 1.000000 -0.000073 -0.000030 -0.000060 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.723790180 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003641735 0.000188103 0.004354680 2 7 0.007451641 -0.002080369 -0.008658857 3 6 -0.006647634 0.005049319 0.007251215 4 6 0.002834444 -0.003164754 -0.002945455 5 6 0.000001135 0.000001409 0.000000592 6 6 -0.000004252 -0.000004485 0.000000350 7 6 0.000007807 0.000001745 0.000003929 8 6 -0.000002482 0.000001728 -0.000007112 9 1 0.000000895 0.000000024 0.000001316 10 1 -0.000001126 0.000000071 -0.000000899 11 1 0.000001642 0.000002429 -0.000001114 12 1 0.000000239 -0.000000503 -0.000000191 13 6 0.000001567 -0.000004493 0.000008399 14 1 -0.000001315 0.000000758 -0.000002251 15 1 -0.000000692 -0.000001608 -0.000002472 16 1 -0.000000257 0.000002717 0.000000392 17 8 0.000000451 0.000004805 -0.000002182 18 6 0.000001267 -0.000001799 0.000007960 19 1 0.000001724 0.000000950 -0.000004494 20 1 -0.000000548 0.000001080 -0.000000478 21 1 -0.000003353 -0.000000686 -0.000003500 22 1 0.000000583 0.000003558 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.008658857 RMS 0.002188414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005122530 RMS 0.000755265 Search for a local minimum. Step number 7 out of a maximum of 112 on scan point 37 out of 41 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 4 5 6 7 DE= -9.77D-08 DEPred=-9.65D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 0 0 Eigenvalues --- 0.00031 0.00168 0.00431 0.01661 0.01833 Eigenvalues --- 0.01917 0.02086 0.02180 0.02230 0.02280 Eigenvalues --- 0.02463 0.02474 0.02679 0.04462 0.05726 Eigenvalues --- 0.06007 0.06165 0.06716 0.11702 0.12196 Eigenvalues --- 0.13782 0.14128 0.14436 0.15014 0.15367 Eigenvalues --- 0.15696 0.15870 0.15963 0.16405 0.19874 Eigenvalues --- 0.20462 0.21431 0.22254 0.22696 0.23402 Eigenvalues --- 0.25132 0.27760 0.31133 0.32690 0.33180 Eigenvalues --- 0.34119 0.34260 0.34591 0.34681 0.35117 Eigenvalues --- 0.35473 0.35571 0.35628 0.36271 0.37604 Eigenvalues --- 0.38035 0.43005 0.44308 0.46307 0.46849 Eigenvalues --- 0.47606 0.48183 0.56982 0.881201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-9.04281537D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02997 -0.07765 0.05679 -0.01009 0.00098 Iteration 1 RMS(Cart)= 0.00113456 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59957 -0.00000 0.00000 0.00000 0.00000 2.59957 R2 2.29775 0.00000 0.00000 0.00000 0.00000 2.29775 R3 2.87084 0.00000 -0.00001 0.00000 -0.00001 2.87083 R4 2.68943 0.00000 -0.00001 0.00001 0.00000 2.68943 R5 1.90558 -0.00000 -0.00000 0.00000 -0.00000 1.90558 R6 2.65656 -0.00001 -0.00001 0.00001 -0.00000 2.65655 R7 2.64488 -0.00001 -0.00000 -0.00000 -0.00001 2.64487 R8 2.64498 0.00000 -0.00001 0.00001 0.00000 2.64498 R9 2.84446 -0.00001 -0.00000 -0.00002 -0.00002 2.84444 R10 2.62118 0.00001 0.00000 -0.00000 0.00000 2.62118 R11 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R12 2.62724 0.00001 -0.00000 -0.00001 -0.00001 2.62723 R13 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04701 R14 2.61694 0.00000 0.00000 0.00001 0.00001 2.61695 R15 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R16 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R17 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R18 2.06481 0.00000 -0.00000 0.00001 0.00001 2.06482 R19 2.05981 0.00000 0.00001 -0.00000 0.00001 2.05982 R20 2.05720 -0.00000 -0.00004 0.00000 -0.00004 2.05717 R21 2.06527 0.00000 0.00004 -0.00001 0.00003 2.06530 R22 2.06290 0.00000 0.00001 0.00000 0.00002 2.06291 A1 2.16137 -0.00000 -0.00002 0.00001 -0.00001 2.16135 A2 1.99684 0.00001 -0.00004 -0.00000 -0.00005 1.99679 A3 2.12483 -0.00001 0.00007 -0.00000 0.00006 2.12489 A4 2.26215 0.00004 -0.00004 0.00000 -0.00004 2.26211 A5 2.01709 0.00011 0.00002 -0.00002 0.00000 2.01709 A6 2.00279 -0.00003 0.00001 0.00001 0.00002 2.00281 A7 2.16715 -0.00000 -0.00003 0.00002 -0.00001 2.16714 A8 2.01930 -0.00000 0.00002 -0.00001 0.00001 2.01931 A9 2.09659 0.00003 0.00000 0.00000 0.00000 2.09659 A10 2.04441 -0.00002 0.00001 -0.00001 -0.00000 2.04441 A11 2.16173 0.00003 -0.00002 0.00002 -0.00000 2.16173 A12 2.07373 -0.00001 0.00001 -0.00000 0.00001 2.07373 A13 2.14227 -0.00000 -0.00001 0.00001 -0.00000 2.14227 A14 2.05938 0.00001 0.00001 0.00000 0.00001 2.05938 A15 2.08124 -0.00001 0.00000 -0.00001 -0.00001 2.08123 A16 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A17 2.09611 -0.00000 0.00000 -0.00002 -0.00002 2.09609 A18 2.10369 0.00000 -0.00000 0.00002 0.00002 2.10371 A19 2.08109 0.00000 -0.00000 -0.00000 -0.00001 2.08109 A20 2.10773 0.00001 -0.00000 0.00002 0.00001 2.10775 A21 2.09417 -0.00001 0.00000 -0.00001 -0.00001 2.09416 A22 2.11812 -0.00002 -0.00000 0.00001 0.00000 2.11812 A23 2.07304 0.00001 -0.00000 0.00001 0.00000 2.07304 A24 2.09182 0.00001 0.00001 -0.00001 -0.00001 2.09181 A25 1.91805 0.00000 -0.00001 0.00003 0.00002 1.91807 A26 1.94134 -0.00000 0.00001 -0.00001 0.00001 1.94135 A27 1.95154 0.00000 -0.00000 -0.00000 -0.00000 1.95153 A28 1.88412 -0.00000 0.00000 -0.00001 -0.00001 1.88411 A29 1.90585 -0.00000 -0.00002 0.00000 -0.00002 1.90583 A30 1.86082 0.00000 0.00002 -0.00001 0.00001 1.86082 A31 1.89621 0.00000 0.00002 0.00001 0.00002 1.89624 A32 1.89866 -0.00000 0.00004 0.00002 0.00007 1.89873 A33 1.98233 0.00001 -0.00008 -0.00001 -0.00009 1.98224 A34 1.88348 -0.00000 0.00007 -0.00001 0.00006 1.88354 A35 1.91176 -0.00000 0.00006 -0.00002 0.00003 1.91179 A36 1.88901 -0.00000 -0.00011 0.00002 -0.00009 1.88892 D1 -0.18372 0.00142 -0.00020 -0.00001 -0.00021 -0.18394 D2 3.01285 -0.00142 -0.00005 0.00003 -0.00001 3.01284 D3 2.97619 0.00141 -0.00044 0.00001 -0.00043 2.97576 D4 -0.11042 -0.00142 -0.00029 0.00006 -0.00023 -0.11065 D5 2.49733 0.00001 0.00356 -0.00003 0.00354 2.50087 D6 -1.73967 0.00000 0.00368 -0.00002 0.00366 -1.73601 D7 0.36519 0.00000 0.00353 0.00001 0.00354 0.36872 D8 -0.62636 0.00000 0.00333 -0.00000 0.00333 -0.62304 D9 1.41982 -0.00000 0.00344 0.00001 0.00345 1.42327 D10 -2.75851 -0.00000 0.00329 0.00003 0.00333 -2.75518 D11 -0.62832 -0.00512 -0.00000 0.00000 -0.00000 -0.62832 D12 2.49493 -0.00338 -0.00002 0.00006 0.00004 2.49497 D13 2.45866 -0.00230 -0.00015 -0.00005 -0.00020 2.45846 D14 -0.70128 -0.00056 -0.00017 0.00001 -0.00016 -0.70143 D15 3.09644 0.00102 -0.00005 0.00008 0.00003 3.09647 D16 -0.13375 0.00107 -0.00004 0.00011 0.00006 -0.13369 D17 -0.02605 -0.00079 -0.00003 0.00002 -0.00001 -0.02606 D18 3.02695 -0.00075 -0.00002 0.00004 0.00002 3.02697 D19 -3.11990 -0.00086 0.00003 -0.00006 -0.00003 -3.11994 D20 -0.00027 -0.00098 0.00003 -0.00007 -0.00004 -0.00031 D21 0.00414 0.00081 0.00001 -0.00000 0.00001 0.00415 D22 3.12377 0.00069 0.00001 -0.00001 0.00000 3.12377 D23 0.02029 0.00032 0.00003 -0.00002 0.00001 0.02030 D24 3.13547 0.00020 0.00002 -0.00002 -0.00000 3.13547 D25 -3.03734 0.00027 0.00003 -0.00005 -0.00002 -3.03737 D26 0.07783 0.00015 0.00001 -0.00004 -0.00003 0.07780 D27 -2.76149 -0.00002 0.00018 0.00000 0.00018 -2.76131 D28 -0.67601 -0.00002 0.00018 -0.00000 0.00018 -0.67583 D29 1.40225 -0.00002 0.00021 -0.00002 0.00019 1.40244 D30 0.29011 0.00002 0.00019 0.00003 0.00021 0.29032 D31 2.37559 0.00002 0.00019 0.00002 0.00021 2.37580 D32 -1.82933 0.00002 0.00022 0.00000 0.00022 -1.82911 D33 0.00803 0.00016 -0.00001 0.00001 -0.00000 0.00803 D34 3.13407 -0.00006 -0.00001 0.00001 0.00000 3.13407 D35 -3.10683 0.00029 0.00000 0.00001 0.00001 -3.10683 D36 0.01920 0.00006 0.00001 0.00000 0.00001 0.01921 D37 -0.03059 -0.00017 -0.00001 0.00000 -0.00000 -0.03059 D38 3.13186 -0.00027 -0.00000 0.00001 0.00001 3.13186 D39 3.12663 0.00005 -0.00002 0.00001 -0.00001 3.12662 D40 0.00589 -0.00004 -0.00001 0.00001 0.00000 0.00589 D41 0.02482 -0.00031 0.00001 -0.00001 0.00000 0.02482 D42 -3.09458 -0.00019 0.00001 -0.00000 0.00001 -3.09457 D43 -3.13746 -0.00022 0.00000 -0.00001 -0.00001 -3.13747 D44 0.02633 -0.00009 0.00000 -0.00001 -0.00000 0.02633 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005644 0.001800 NO RMS Displacement 0.001135 0.001200 YES Predicted change in Energy=-2.236647D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492525 0.382491 0.414317 2 7 0 0.233330 -0.587988 1.065217 3 6 0 1.322943 -0.451955 1.970588 4 6 0 2.317533 0.536039 1.866220 5 6 0 3.292201 0.569276 2.870203 6 6 0 3.317063 -0.334762 3.921895 7 6 0 2.345753 -1.327048 3.990992 8 6 0 1.351995 -1.369076 3.027441 9 1 0 0.564326 -2.111745 3.096170 10 1 0 2.348924 -2.050295 4.797338 11 1 0 4.095953 -0.273884 4.672241 12 1 0 4.069441 1.322173 2.800303 13 6 0 2.450916 1.471202 0.694321 14 1 0 3.468474 1.861444 0.644651 15 1 0 2.240642 0.958185 -0.247218 16 1 0 1.750476 2.303873 0.758803 17 8 0 -0.415039 1.569405 0.666672 18 6 0 -1.437485 -0.148381 -0.650171 19 1 0 -2.346375 0.450662 -0.638813 20 1 0 -0.967682 -0.028067 -1.629591 21 1 0 -1.692936 -1.201840 -0.521098 22 1 0 -0.010840 -1.539710 0.838372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375633 0.000000 3 C 2.532629 1.423186 0.000000 4 C 3.166706 2.499789 1.405786 0.000000 5 C 4.515575 3.735495 2.393783 1.399665 0.000000 6 C 5.227860 4.211193 2.792463 2.446049 1.387069 7 C 4.875547 3.683572 2.427748 2.826047 2.397494 8 C 3.646733 2.389944 1.399603 2.431081 2.747058 9 H 3.811888 2.560500 2.144140 3.405476 3.831480 10 H 5.762218 4.532417 3.405560 3.909163 3.386115 11 H 6.294035 5.294255 3.875593 3.419430 2.145758 12 H 5.233304 4.623309 3.373308 2.135345 1.084362 13 C 3.150800 3.048855 2.568991 1.505214 2.501138 14 H 4.234368 4.079553 3.422459 2.138597 2.579506 15 H 2.870410 2.853496 2.783762 2.156557 3.312904 16 H 2.973455 3.280013 3.040690 2.161750 3.137475 17 O 1.215916 2.287699 2.967605 3.158118 4.427124 18 C 1.519180 2.434632 3.818442 4.571741 5.939527 19 H 2.133187 3.261501 4.592122 5.294763 6.642349 20 H 2.138198 3.002987 4.288116 4.830274 6.225075 21 H 2.196837 2.569768 3.983259 4.980298 6.284056 22 H 2.026499 1.008390 2.060121 3.284284 4.414322 6 7 8 9 10 6 C 0.000000 7 C 1.390270 0.000000 8 C 2.394023 1.384829 0.000000 9 H 3.378913 2.142414 1.084760 0.000000 10 H 2.155631 1.083185 2.142536 2.466280 0.000000 11 H 1.083233 2.153243 3.381437 4.281836 2.494673 12 H 2.137633 3.377456 3.831308 4.915807 4.280404 13 C 3.798546 4.325425 3.836437 4.708037 5.407965 14 H 3.947984 4.756573 4.537998 5.498204 5.813768 15 H 4.495764 4.816198 4.114514 4.838672 5.874539 16 H 4.407010 4.897447 4.335442 5.134970 5.968809 17 O 5.305744 5.202165 4.162969 4.518018 6.148505 18 C 6.598807 6.102666 4.774528 4.679435 6.901414 19 H 7.313787 6.827255 5.516412 5.384069 7.606073 20 H 7.019409 6.652605 5.372816 5.387168 7.509640 21 H 6.752193 6.056867 4.678857 4.359792 6.733667 22 H 4.694140 3.941797 2.584271 2.399102 4.637089 11 12 13 14 15 11 H 0.000000 12 H 2.460132 0.000000 13 C 4.644924 2.660262 0.000000 14 H 4.601612 2.301915 1.090954 0.000000 15 H 5.400115 3.572727 1.092656 1.766034 0.000000 16 H 5.240333 3.241768 1.090007 1.777721 1.750205 17 O 6.308038 4.972330 2.867770 3.894540 2.874270 18 C 7.678720 6.662922 4.421580 5.457507 3.862056 19 H 8.380683 7.331422 5.082593 6.119645 4.631593 20 H 8.087887 6.842494 4.397179 5.331220 3.630013 21 H 7.832184 7.113883 5.078770 6.114150 4.495971 22 H 5.759046 5.356140 3.891861 4.869394 3.533717 16 17 18 19 20 16 H 0.000000 17 O 2.288533 0.000000 18 C 4.261672 2.393796 0.000000 19 H 4.708706 2.585718 1.088606 0.000000 20 H 4.304736 2.851343 1.092911 1.763978 0.000000 21 H 5.077918 3.274694 1.091646 1.780899 1.769885 22 H 4.228675 3.139977 2.487342 3.405639 3.048189 21 22 21 H 0.000000 22 H 2.189009 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3334035 0.7480865 0.6047194 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.2402965759 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.11D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.38D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000212 0.000089 0.000203 Rot= 1.000000 -0.000045 -0.000020 -0.000037 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.723790201 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003637298 0.000195864 0.004345639 2 7 0.007448985 -0.002073984 -0.008654880 3 6 -0.006647890 0.005042186 0.007248403 4 6 0.002835790 -0.003164464 -0.002940128 5 6 0.000000395 0.000000346 0.000000138 6 6 -0.000000887 -0.000001188 0.000000061 7 6 0.000002689 0.000001152 0.000000753 8 6 -0.000000595 0.000000326 -0.000001553 9 1 0.000000645 0.000000089 0.000000592 10 1 0.000000039 0.000000048 -0.000000223 11 1 0.000000808 0.000000887 -0.000000646 12 1 0.000000067 0.000000207 -0.000000649 13 6 -0.000000489 -0.000002260 0.000001557 14 1 -0.000000363 0.000000740 -0.000000669 15 1 -0.000000135 0.000000315 -0.000000269 16 1 -0.000000270 0.000000926 -0.000000359 17 8 -0.000000125 0.000000220 0.000000481 18 6 0.000001041 0.000000128 -0.000000130 19 1 -0.000000846 -0.000000603 0.000000333 20 1 -0.000000733 -0.000000179 0.000000458 21 1 -0.000000555 -0.000000474 0.000001041 22 1 -0.000000274 -0.000000282 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.008654880 RMS 0.002187104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005121312 RMS 0.000755081 Search for a local minimum. Step number 8 out of a maximum of 112 on scan point 37 out of 41 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 4 5 6 7 8 DE= -2.15D-08 DEPred=-2.24D-08 R= 9.60D-01 Trust test= 9.60D-01 RLast= 8.55D-03 DXMaxT set to 1.70D+00 ITU= 0 0 1 1 1 1 0 0 Eigenvalues --- 0.00030 0.00173 0.00442 0.01656 0.01822 Eigenvalues --- 0.01917 0.02094 0.02175 0.02230 0.02280 Eigenvalues --- 0.02463 0.02469 0.02679 0.04484 0.05735 Eigenvalues --- 0.06000 0.06155 0.06740 0.11722 0.12169 Eigenvalues --- 0.13787 0.14096 0.14448 0.14994 0.15373 Eigenvalues --- 0.15716 0.15857 0.15963 0.16397 0.19865 Eigenvalues --- 0.20429 0.21432 0.22248 0.22688 0.23440 Eigenvalues --- 0.25100 0.27760 0.31114 0.32685 0.33196 Eigenvalues --- 0.34122 0.34249 0.34600 0.34679 0.35119 Eigenvalues --- 0.35468 0.35570 0.35627 0.36272 0.37601 Eigenvalues --- 0.38079 0.42978 0.44308 0.46283 0.46784 Eigenvalues --- 0.47611 0.48176 0.56645 0.881051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-5.82239953D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.00761 0.01209 -0.01969 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00004759 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59957 0.00000 0.00000 0.00000 0.00000 2.59957 R2 2.29775 0.00000 0.00000 0.00000 0.00000 2.29775 R3 2.87083 -0.00000 -0.00000 -0.00000 -0.00000 2.87083 R4 2.68943 0.00000 0.00000 0.00001 0.00001 2.68944 R5 1.90558 0.00000 0.00000 0.00000 0.00000 1.90558 R6 2.65655 -0.00001 0.00000 0.00000 0.00000 2.65655 R7 2.64487 -0.00001 -0.00000 -0.00000 -0.00000 2.64487 R8 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R9 2.84444 -0.00000 -0.00000 -0.00000 -0.00000 2.84444 R10 2.62118 0.00001 0.00000 0.00000 0.00000 2.62118 R11 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R12 2.62723 0.00001 -0.00000 -0.00000 -0.00000 2.62723 R13 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R14 2.61695 -0.00000 0.00000 0.00000 0.00000 2.61695 R15 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R16 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R17 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R18 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R19 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R20 2.05717 0.00000 -0.00000 0.00000 -0.00000 2.05717 R21 2.06530 -0.00000 0.00000 -0.00000 0.00000 2.06530 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 A1 2.16135 -0.00000 -0.00000 -0.00000 -0.00000 2.16135 A2 1.99679 -0.00000 -0.00000 -0.00000 -0.00000 1.99679 A3 2.12489 0.00000 0.00000 0.00000 0.00001 2.12490 A4 2.26211 0.00004 0.00000 -0.00000 -0.00000 2.26211 A5 2.01709 0.00011 -0.00000 0.00000 0.00000 2.01709 A6 2.00281 -0.00003 0.00000 0.00000 0.00000 2.00282 A7 2.16714 -0.00000 0.00000 -0.00000 -0.00000 2.16713 A8 2.01931 0.00000 -0.00000 0.00000 0.00000 2.01931 A9 2.09659 0.00003 -0.00000 0.00000 0.00000 2.09660 A10 2.04441 -0.00002 -0.00000 -0.00000 -0.00000 2.04441 A11 2.16173 0.00003 0.00000 0.00000 0.00000 2.16173 A12 2.07373 -0.00001 -0.00000 -0.00000 -0.00000 2.07373 A13 2.14227 -0.00000 0.00000 0.00000 0.00000 2.14227 A14 2.05938 0.00000 0.00000 -0.00000 -0.00000 2.05938 A15 2.08123 -0.00001 -0.00000 -0.00000 -0.00000 2.08123 A16 2.08328 -0.00000 -0.00000 0.00000 -0.00000 2.08328 A17 2.09609 -0.00000 -0.00000 -0.00000 -0.00000 2.09608 A18 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A19 2.08109 0.00000 -0.00000 -0.00000 -0.00000 2.08109 A20 2.10775 0.00000 0.00000 0.00000 0.00001 2.10775 A21 2.09416 -0.00000 -0.00000 -0.00000 -0.00000 2.09416 A22 2.11812 -0.00002 0.00000 0.00000 0.00000 2.11812 A23 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 A24 2.09181 0.00001 -0.00000 -0.00000 -0.00000 2.09181 A25 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A26 1.94135 0.00000 -0.00000 0.00000 0.00000 1.94135 A27 1.95153 0.00000 -0.00000 0.00000 0.00000 1.95154 A28 1.88411 -0.00000 -0.00000 -0.00000 -0.00000 1.88411 A29 1.90583 -0.00000 0.00000 -0.00001 -0.00001 1.90583 A30 1.86082 -0.00000 0.00000 -0.00000 -0.00000 1.86082 A31 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A32 1.89873 0.00000 0.00000 0.00001 0.00001 1.89873 A33 1.98224 -0.00000 -0.00000 -0.00001 -0.00001 1.98223 A34 1.88354 -0.00000 0.00000 0.00000 0.00000 1.88354 A35 1.91179 -0.00000 0.00000 -0.00001 -0.00000 1.91179 A36 1.88892 0.00000 -0.00000 0.00000 0.00000 1.88892 D1 -0.18394 0.00142 -0.00001 -0.00001 -0.00002 -0.18395 D2 3.01284 -0.00142 -0.00001 0.00000 -0.00000 3.01283 D3 2.97576 0.00142 -0.00001 -0.00001 -0.00002 2.97574 D4 -0.11065 -0.00142 -0.00002 0.00001 -0.00001 -0.11066 D5 2.50087 -0.00000 0.00015 -0.00001 0.00014 2.50101 D6 -1.73601 0.00000 0.00015 -0.00000 0.00015 -1.73586 D7 0.36872 0.00000 0.00015 0.00000 0.00015 0.36887 D8 -0.62304 -0.00000 0.00014 -0.00000 0.00013 -0.62290 D9 1.42327 -0.00000 0.00014 0.00000 0.00014 1.42342 D10 -2.75518 0.00000 0.00014 0.00001 0.00014 -2.75504 D11 -0.62832 -0.00512 -0.00000 0.00000 -0.00000 -0.62832 D12 2.49497 -0.00338 0.00000 -0.00000 0.00001 2.49497 D13 2.45846 -0.00230 0.00000 -0.00002 -0.00002 2.45845 D14 -0.70143 -0.00056 0.00001 -0.00002 -0.00001 -0.70144 D15 3.09647 0.00102 0.00000 0.00001 0.00001 3.09648 D16 -0.13369 0.00107 0.00000 0.00001 0.00001 -0.13368 D17 -0.02606 -0.00079 -0.00000 0.00000 0.00000 -0.02606 D18 3.02697 -0.00075 -0.00000 0.00001 0.00001 3.02698 D19 -3.11994 -0.00085 -0.00000 -0.00000 -0.00001 -3.11994 D20 -0.00031 -0.00098 -0.00000 -0.00001 -0.00001 -0.00032 D21 0.00415 0.00081 0.00000 -0.00000 -0.00000 0.00415 D22 3.12377 0.00069 0.00000 -0.00000 -0.00000 3.12377 D23 0.02030 0.00032 0.00000 -0.00000 -0.00000 0.02030 D24 3.13547 0.00020 0.00000 -0.00000 -0.00000 3.13547 D25 -3.03737 0.00027 0.00000 -0.00001 -0.00001 -3.03737 D26 0.07780 0.00015 0.00000 -0.00001 -0.00001 0.07780 D27 -2.76131 -0.00002 -0.00000 -0.00002 -0.00002 -2.76133 D28 -0.67583 -0.00002 -0.00000 -0.00001 -0.00002 -0.67584 D29 1.40244 -0.00002 -0.00000 -0.00001 -0.00001 1.40243 D30 0.29032 0.00002 -0.00000 -0.00001 -0.00001 0.29031 D31 2.37580 0.00002 -0.00000 -0.00001 -0.00001 2.37580 D32 -1.82911 0.00002 -0.00000 -0.00000 -0.00000 -1.82912 D33 0.00803 0.00016 0.00000 -0.00000 -0.00000 0.00803 D34 3.13407 -0.00006 -0.00000 -0.00000 -0.00000 3.13407 D35 -3.10683 0.00028 0.00000 -0.00000 0.00000 -3.10683 D36 0.01921 0.00006 0.00000 0.00000 0.00000 0.01922 D37 -0.03059 -0.00017 -0.00000 0.00000 0.00000 -0.03059 D38 3.13186 -0.00027 -0.00000 0.00000 0.00000 3.13187 D39 3.12662 0.00005 -0.00000 0.00000 0.00000 3.12662 D40 0.00589 -0.00004 0.00000 0.00000 0.00000 0.00590 D41 0.02482 -0.00031 -0.00000 -0.00000 -0.00000 0.02482 D42 -3.09457 -0.00019 0.00000 0.00000 0.00000 -3.09457 D43 -3.13747 -0.00022 -0.00000 -0.00000 -0.00000 -3.13747 D44 0.02633 -0.00009 0.00000 -0.00000 -0.00000 0.02632 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-3.438401D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3756 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2159 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5192 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4232 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0084 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4058 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3996 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3997 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3871 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0844 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3903 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0832 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3848 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0848 -DE/DX = 0.0 ! ! R17 R(13,14) 1.091 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0927 -DE/DX = 0.0 ! ! R19 R(13,16) 1.09 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0886 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0929 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.8364 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.4078 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.7475 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.6096 -DE/DX = 0.0 ! ! A5 A(1,2,22) 115.5708 -DE/DX = 0.0001 ! ! A6 A(3,2,22) 114.7528 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1678 -DE/DX = 0.0 ! ! A8 A(2,3,8) 115.698 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.126 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1362 -DE/DX = 0.0 ! ! A11 A(3,4,13) 123.858 -DE/DX = 0.0 ! ! A12 A(5,4,13) 118.8162 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.743 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.994 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.246 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.3633 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.097 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.5335 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.2376 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.7649 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.9867 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.3595 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.7766 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.852 -DE/DX = 0.0 ! ! A25 A(4,13,14) 109.8974 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.231 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.8146 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.9515 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.1963 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.6174 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.6464 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.789 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.5738 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.9189 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.5377 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.2271 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -10.5388 -DE/DX = 0.0014 ! ! D2 D(17,1,2,22) 172.6228 -DE/DX = -0.0014 ! ! D3 D(18,1,2,3) 170.4987 -DE/DX = 0.0014 ! ! D4 D(18,1,2,22) -6.3398 -DE/DX = -0.0014 ! ! D5 D(2,1,18,19) 143.2894 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -99.4658 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 21.1263 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -35.6973 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 81.5475 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -157.8603 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -36.0002 -DE/DX = -0.0051 ! ! D12 D(1,2,3,8) 142.9512 -DE/DX = -0.0034 ! ! D13 D(22,2,3,4) 140.8595 -DE/DX = -0.0023 ! ! D14 D(22,2,3,8) -40.1892 -DE/DX = -0.0006 ! ! D15 D(2,3,4,5) 177.4145 -DE/DX = 0.001 ! ! D16 D(2,3,4,13) -7.6599 -DE/DX = 0.0011 ! ! D17 D(8,3,4,5) -1.4929 -DE/DX = -0.0008 ! ! D18 D(8,3,4,13) 173.4326 -DE/DX = -0.0007 ! ! D19 D(2,3,8,7) -178.7592 -DE/DX = -0.0009 ! ! D20 D(2,3,8,9) -0.0178 -DE/DX = -0.001 ! ! D21 D(4,3,8,7) 0.2377 -DE/DX = 0.0008 ! ! D22 D(4,3,8,9) 178.9791 -DE/DX = 0.0007 ! ! D23 D(3,4,5,6) 1.1629 -DE/DX = 0.0003 ! ! D24 D(3,4,5,12) 179.649 -DE/DX = 0.0002 ! ! D25 D(13,4,5,6) -174.0283 -DE/DX = 0.0003 ! ! D26 D(13,4,5,12) 4.4579 -DE/DX = 0.0002 ! ! D27 D(3,4,13,14) -158.2114 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -38.7222 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 80.3539 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 16.6343 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 136.1235 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -104.8004 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.46 -DE/DX = 0.0002 ! ! D34 D(4,5,6,11) 179.5689 -DE/DX = -0.0001 ! ! D35 D(12,5,6,7) -178.008 -DE/DX = 0.0003 ! ! D36 D(12,5,6,11) 1.1009 -DE/DX = 0.0001 ! ! D37 D(5,6,7,8) -1.7527 -DE/DX = -0.0002 ! ! D38 D(5,6,7,10) 179.4426 -DE/DX = -0.0003 ! ! D39 D(11,6,7,8) 179.1424 -DE/DX = 0.0001 ! ! D40 D(11,6,7,10) 0.3377 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 1.4222 -DE/DX = -0.0003 ! ! D42 D(6,7,8,9) -177.3059 -DE/DX = -0.0002 ! ! D43 D(10,7,8,3) -179.7636 -DE/DX = -0.0002 ! ! D44 D(10,7,8,9) 1.5083 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02454582 RMS(Int)= 0.01152943 Iteration 2 RMS(Cart)= 0.00070983 RMS(Int)= 0.01152260 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.01152260 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01152260 Iteration 1 RMS(Cart)= 0.01340814 RMS(Int)= 0.00632213 Iteration 2 RMS(Cart)= 0.00735082 RMS(Int)= 0.00705887 Iteration 3 RMS(Cart)= 0.00403006 RMS(Int)= 0.00797853 Iteration 4 RMS(Cart)= 0.00220924 RMS(Int)= 0.00858935 Iteration 5 RMS(Cart)= 0.00121098 RMS(Int)= 0.00894919 Iteration 6 RMS(Cart)= 0.00066375 RMS(Int)= 0.00915297 Iteration 7 RMS(Cart)= 0.00036379 RMS(Int)= 0.00926648 Iteration 8 RMS(Cart)= 0.00019939 RMS(Int)= 0.00932922 Iteration 9 RMS(Cart)= 0.00010928 RMS(Int)= 0.00936376 Iteration 10 RMS(Cart)= 0.00005989 RMS(Int)= 0.00938274 Iteration 11 RMS(Cart)= 0.00003282 RMS(Int)= 0.00939315 Iteration 12 RMS(Cart)= 0.00001799 RMS(Int)= 0.00939886 Iteration 13 RMS(Cart)= 0.00000986 RMS(Int)= 0.00940200 Iteration 14 RMS(Cart)= 0.00000540 RMS(Int)= 0.00940371 Iteration 15 RMS(Cart)= 0.00000296 RMS(Int)= 0.00940465 Iteration 16 RMS(Cart)= 0.00000162 RMS(Int)= 0.00940517 Iteration 17 RMS(Cart)= 0.00000089 RMS(Int)= 0.00940545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450419 0.386810 0.382655 2 7 0 0.203647 -0.587698 1.100816 3 6 0 1.321565 -0.471194 1.973943 4 6 0 2.300472 0.533221 1.874077 5 6 0 3.286652 0.566768 2.866675 6 6 0 3.331824 -0.345138 3.910458 7 6 0 2.366437 -1.342307 3.986143 8 6 0 1.362044 -1.385119 3.033623 9 1 0 0.576175 -2.128791 3.111560 10 1 0 2.380831 -2.067304 4.790800 11 1 0 4.118076 -0.282624 4.652957 12 1 0 4.054534 1.329093 2.795438 13 6 0 2.406301 1.486396 0.713893 14 1 0 3.417300 1.892566 0.658069 15 1 0 2.192786 0.983319 -0.232274 16 1 0 1.694315 2.307480 0.797989 17 8 0 -0.297115 1.579765 0.563672 18 6 0 -1.418334 -0.145545 -0.660289 19 1 0 -2.285864 0.511516 -0.697370 20 1 0 -0.932128 -0.116563 -1.639051 21 1 0 -1.744175 -1.170472 -0.470896 22 1 0 -0.077832 -1.534179 0.895966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375944 0.000000 3 C 2.531461 1.423259 0.000000 4 C 3.132599 2.500213 1.406087 0.000000 5 C 4.490929 3.735770 2.394975 1.399618 0.000000 6 C 5.223648 4.211700 2.794123 2.445823 1.386757 7 C 4.889750 3.684048 2.428898 2.825382 2.396784 8 C 3.667749 2.390295 1.399936 2.430066 2.746244 9 H 3.850852 2.560632 2.144156 3.404537 3.830495 10 H 5.785360 4.532698 3.406508 3.908512 3.385425 11 H 6.289258 5.294670 3.877260 3.419278 2.145585 12 H 5.196540 4.623329 3.374168 2.135194 1.084369 13 C 3.078905 3.050124 2.568372 1.505247 2.501041 14 H 4.159616 4.083540 3.422133 2.138644 2.579293 15 H 2.778578 2.863896 2.782450 2.156595 3.312635 16 H 2.908842 3.270451 3.040204 2.161802 3.137687 17 O 1.216310 2.288489 2.969078 3.091905 4.378742 18 C 1.519208 2.434710 3.814744 4.551181 5.923155 19 H 2.133275 3.261811 4.595125 5.258069 6.615014 20 H 2.138393 3.003135 4.273010 4.818089 6.210203 21 H 2.197153 2.569808 3.983088 4.976006 6.282246 22 H 2.022994 1.008474 2.061622 3.299571 4.429157 6 7 8 9 10 6 C 0.000000 7 C 1.389981 0.000000 8 C 2.393833 1.384895 0.000000 9 H 3.378351 2.142076 1.084763 0.000000 10 H 2.155284 1.083190 2.142656 2.465849 0.000000 11 H 1.083238 2.153092 3.381338 4.281273 2.494414 12 H 2.137435 3.376956 3.830559 4.914863 4.279984 13 C 3.798570 4.325595 3.836303 4.708263 5.408383 14 H 3.948754 4.758655 4.539885 5.501174 5.816727 15 H 4.497159 4.820139 4.118946 4.845605 5.879876 16 H 4.405143 4.892548 4.329406 5.126729 5.962599 17 O 5.298625 5.229372 4.200477 4.583422 6.192021 18 C 6.595117 6.111143 4.786652 4.705123 6.916733 19 H 7.316034 6.856812 5.552006 5.447058 7.651691 20 H 7.002184 6.635193 5.357830 5.375159 7.491600 21 H 6.755976 6.065629 4.687891 4.374516 6.745771 22 H 4.703906 3.944675 2.581674 2.385403 4.636699 11 12 13 14 15 11 H 0.000000 12 H 2.460090 0.000000 13 C 4.644979 2.659746 0.000000 14 H 4.602355 2.300417 1.090967 0.000000 15 H 5.401374 3.571094 1.092661 1.766034 0.000000 16 H 5.238705 3.243097 1.090034 1.777753 1.750233 17 O 6.299576 4.896986 2.709196 3.728758 2.681210 18 C 7.674712 6.638441 4.379434 5.410667 3.807587 19 H 8.382547 7.284833 4.995845 6.022507 4.527385 20 H 8.069789 6.827987 4.387588 5.313274 3.599145 21 H 7.836334 7.109275 5.068444 6.107175 4.493931 22 H 5.769490 5.374269 3.915091 4.900523 3.573014 16 17 18 19 20 16 H 0.000000 17 O 2.133136 0.000000 18 C 4.222853 2.394140 0.000000 19 H 4.615561 2.585827 1.088904 0.000000 20 H 4.325893 2.851798 1.093257 1.764609 0.000000 21 H 5.052666 3.275380 1.092025 1.781517 1.770517 22 H 4.231837 3.139291 2.479351 3.405729 3.027501 21 22 21 H 0.000000 22 H 2.185702 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3650834 0.7540489 0.6035996 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.5380217850 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.23D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.66D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.032187 -0.005927 -0.023769 Rot= 0.999992 0.002341 0.002008 0.002703 Ang= 0.47 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.720932135 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004129177 0.000708517 0.003795697 2 7 0.008693484 -0.002346303 -0.009707892 3 6 -0.008883455 0.008094057 0.009942144 4 6 0.003491197 -0.003143548 -0.004521117 5 6 -0.000015826 -0.000211732 0.000076513 6 6 0.000188666 0.000336515 0.000285606 7 6 -0.000420363 -0.000231854 -0.000323770 8 6 0.000492804 -0.001342163 -0.000716084 9 1 0.000020816 -0.000187464 0.000020041 10 1 -0.000074997 -0.000015357 -0.000030151 11 1 0.000032970 -0.000049343 -0.000026394 12 1 -0.000061525 -0.000022674 -0.000090249 13 6 0.003671608 0.000921724 0.000050157 14 1 0.000775268 -0.000545271 0.000158153 15 1 0.000354553 0.000621702 0.000248015 16 1 0.002026390 -0.000830848 -0.000320069 17 8 -0.006262510 -0.001556446 0.000490725 18 6 -0.000119615 0.000013976 -0.000112175 19 1 0.000119616 -0.000178449 -0.000041065 20 1 -0.000098989 -0.000013890 0.000125710 21 1 0.000030738 0.000249808 -0.000019225 22 1 0.000168345 -0.000270959 0.000715431 ------------------------------------------------------------------- Cartesian Forces: Max 0.009942144 RMS 0.002912079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016356118 RMS 0.003874905 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 38 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00030 0.00173 0.00445 0.01657 0.01823 Eigenvalues --- 0.01918 0.02094 0.02177 0.02229 0.02280 Eigenvalues --- 0.02464 0.02469 0.02681 0.04482 0.05734 Eigenvalues --- 0.06000 0.06155 0.06740 0.11658 0.12169 Eigenvalues --- 0.13785 0.14095 0.14444 0.14993 0.15374 Eigenvalues --- 0.15716 0.15856 0.15964 0.16397 0.19847 Eigenvalues --- 0.20423 0.21433 0.22237 0.22689 0.23441 Eigenvalues --- 0.25097 0.27761 0.31114 0.32682 0.33197 Eigenvalues --- 0.34122 0.34249 0.34600 0.34679 0.35118 Eigenvalues --- 0.35467 0.35570 0.35627 0.36271 0.37599 Eigenvalues --- 0.38041 0.42979 0.44298 0.46284 0.46781 Eigenvalues --- 0.47612 0.48175 0.56678 0.881061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.84010392D-03 EMin= 3.04611072D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06273115 RMS(Int)= 0.00085379 Iteration 2 RMS(Cart)= 0.00159931 RMS(Int)= 0.00009459 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00009459 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000396 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000426 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60016 0.00221 0.00000 0.00123 0.00123 2.60138 R2 2.29849 -0.00224 0.00000 -0.00236 -0.00236 2.29613 R3 2.87089 0.00005 0.00000 0.00191 0.00191 2.87279 R4 2.68957 0.00445 0.00000 0.00163 0.00163 2.69119 R5 1.90574 0.00006 0.00000 0.00005 0.00005 1.90579 R6 2.65712 0.00680 0.00000 0.00138 0.00139 2.65851 R7 2.64549 0.00116 0.00000 0.00355 0.00356 2.64906 R8 2.64489 0.00073 0.00000 0.00222 0.00222 2.64711 R9 2.84450 0.00048 0.00000 0.00203 0.00203 2.84654 R10 2.62059 -0.00078 0.00000 -0.00104 -0.00105 2.61954 R11 2.04916 -0.00005 0.00000 0.00001 0.00001 2.04917 R12 2.62668 -0.00130 0.00000 0.00026 0.00025 2.62693 R13 2.04702 0.00000 0.00000 -0.00014 -0.00014 2.04688 R14 2.61707 -0.00110 0.00000 -0.00221 -0.00222 2.61485 R15 2.04693 -0.00001 0.00000 -0.00008 -0.00008 2.04686 R16 2.04991 0.00012 0.00000 0.00040 0.00040 2.05031 R17 2.06163 0.00051 0.00000 0.00038 0.00038 2.06201 R18 2.06483 -0.00057 0.00000 -0.00126 -0.00126 2.06357 R19 2.05987 -0.00197 0.00000 -0.00138 -0.00138 2.05849 R20 2.05773 -0.00020 0.00000 -0.00066 -0.00066 2.05707 R21 2.06596 -0.00016 0.00000 -0.00058 -0.00058 2.06538 R22 2.06363 -0.00025 0.00000 -0.00091 -0.00091 2.06272 A1 2.16163 0.00526 0.00000 0.00749 0.00744 2.16907 A2 1.99653 -0.00256 0.00000 -0.00450 -0.00454 1.99199 A3 2.12487 -0.00274 0.00000 -0.00326 -0.00330 2.12157 A4 2.25958 0.01627 0.00000 0.04165 0.04166 2.30123 A5 2.01087 -0.00654 0.00000 -0.01184 -0.01184 1.99904 A6 2.00498 -0.00904 0.00000 -0.02994 -0.02994 1.97504 A7 2.16728 0.01636 0.00000 0.02711 0.02696 2.19424 A8 2.01932 -0.01318 0.00000 -0.02180 -0.02198 1.99734 A9 2.09436 -0.00292 0.00000 -0.00324 -0.00339 2.09097 A10 2.04575 -0.00164 0.00000 -0.00351 -0.00353 2.04222 A11 2.16040 0.01017 0.00000 0.01545 0.01539 2.17579 A12 2.07362 -0.00864 0.00000 -0.01329 -0.01335 2.06027 A13 2.14240 0.00225 0.00000 0.00610 0.00608 2.14848 A14 2.05920 -0.00120 0.00000 -0.00428 -0.00428 2.05492 A15 2.08136 -0.00105 0.00000 -0.00192 -0.00192 2.07944 A16 2.08301 -0.00035 0.00000 -0.00301 -0.00305 2.07996 A17 2.09626 0.00019 0.00000 0.00062 0.00062 2.09688 A18 2.10388 0.00015 0.00000 0.00232 0.00232 2.10620 A19 2.08109 0.00006 0.00000 -0.00153 -0.00155 2.07954 A20 2.10759 0.00007 0.00000 0.00192 0.00193 2.10952 A21 2.09426 -0.00012 0.00000 -0.00036 -0.00034 2.09391 A22 2.11930 0.00261 0.00000 0.00526 0.00525 2.12455 A23 2.07258 -0.00122 0.00000 -0.00248 -0.00248 2.07010 A24 2.09116 -0.00140 0.00000 -0.00286 -0.00286 2.08829 A25 1.91808 -0.00142 0.00000 -0.00583 -0.00583 1.91226 A26 1.94135 0.00075 0.00000 0.00342 0.00340 1.94475 A27 1.95154 0.00116 0.00000 0.00730 0.00729 1.95883 A28 1.88409 -0.00017 0.00000 -0.00208 -0.00208 1.88201 A29 1.90583 -0.00009 0.00000 -0.00219 -0.00218 1.90366 A30 1.86083 -0.00023 0.00000 -0.00082 -0.00085 1.85998 A31 1.89602 0.00011 0.00000 -0.00003 -0.00003 1.89600 A32 1.89861 0.00004 0.00000 -0.00066 -0.00066 1.89795 A33 1.98223 -0.00003 0.00000 0.00067 0.00067 1.98290 A34 1.88371 -0.00005 0.00000 0.00021 0.00021 1.88392 A35 1.91190 -0.00007 0.00000 -0.00048 -0.00048 1.91142 A36 1.88899 -0.00000 0.00000 0.00027 0.00027 1.88926 D1 -0.22734 -0.00070 0.00000 -0.04353 -0.04357 -0.27091 D2 3.05615 -0.00603 0.00000 -0.03927 -0.03930 3.01685 D3 2.93235 0.00130 0.00000 -0.02650 -0.02646 2.90589 D4 -0.06734 -0.00402 0.00000 -0.02223 -0.02219 -0.08953 D5 2.50100 -0.00094 0.00000 -0.00134 -0.00131 2.49969 D6 -1.73585 -0.00092 0.00000 -0.00146 -0.00144 -1.73729 D7 0.36888 -0.00091 0.00000 -0.00116 -0.00113 0.36775 D8 -0.62291 0.00092 0.00000 0.01517 0.01515 -0.60776 D9 1.42342 0.00095 0.00000 0.01505 0.01502 1.43844 D10 -2.75503 0.00095 0.00000 0.01536 0.01533 -2.73970 D11 -0.47124 -0.01163 0.00000 0.00000 0.00000 -0.47124 D12 2.59853 -0.00781 0.00000 0.03312 0.03321 2.63174 D13 2.52884 -0.00616 0.00000 -0.00307 -0.00311 2.52574 D14 -0.68457 -0.00234 0.00000 0.03006 0.03010 -0.65447 D15 3.06513 0.00113 0.00000 0.01129 0.01172 3.07685 D16 -0.16652 -0.00070 0.00000 -0.00714 -0.00690 -0.17342 D17 -0.00173 -0.00249 0.00000 -0.02253 -0.02250 -0.02423 D18 3.04980 -0.00432 0.00000 -0.04097 -0.04112 3.00869 D19 -3.09378 -0.00196 0.00000 -0.01046 -0.00999 -3.10377 D20 0.02963 -0.00245 0.00000 -0.01577 -0.01536 0.01426 D21 -0.02079 0.00257 0.00000 0.02257 0.02249 0.00170 D22 3.10262 0.00207 0.00000 0.01726 0.01711 3.11973 D23 0.01050 0.00091 0.00000 0.00788 0.00801 0.01851 D24 3.12933 0.00038 0.00000 0.00254 0.00261 3.13194 D25 -3.04568 0.00165 0.00000 0.02385 0.02385 -3.02183 D26 0.07315 0.00113 0.00000 0.01851 0.01845 0.09160 D27 -2.76059 0.00123 0.00000 0.01489 0.01494 -2.74566 D28 -0.67513 0.00056 0.00000 0.01068 0.01071 -0.66442 D29 1.40315 0.00154 0.00000 0.01681 0.01687 1.42002 D30 0.28959 -0.00028 0.00000 -0.00331 -0.00336 0.28623 D31 2.37505 -0.00094 0.00000 -0.00753 -0.00759 2.36746 D32 -1.82985 0.00004 0.00000 -0.00140 -0.00143 -1.83128 D33 0.00300 0.00067 0.00000 0.00753 0.00745 0.01044 D34 3.13583 -0.00021 0.00000 -0.00181 -0.00186 3.13397 D35 -3.11555 0.00120 0.00000 0.01296 0.01294 -3.10261 D36 0.01729 0.00032 0.00000 0.00361 0.00363 0.02092 D37 -0.02529 -0.00067 0.00000 -0.00812 -0.00816 -0.03345 D38 3.14006 -0.00087 0.00000 -0.00986 -0.00979 3.13027 D39 3.12510 0.00022 0.00000 0.00128 0.00121 3.12631 D40 0.00726 0.00001 0.00000 -0.00046 -0.00042 0.00684 D41 0.03443 -0.00090 0.00000 -0.00670 -0.00659 0.02784 D42 -3.08879 -0.00041 0.00000 -0.00134 -0.00116 -3.08995 D43 -3.13074 -0.00070 0.00000 -0.00495 -0.00493 -3.13567 D44 0.02923 -0.00020 0.00000 0.00041 0.00049 0.02972 Item Value Threshold Converged? Maximum Force 0.016370 0.000450 NO RMS Force 0.003493 0.000300 NO Maximum Displacement 0.231922 0.001800 NO RMS Displacement 0.062642 0.001200 NO Predicted change in Energy=-1.444070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507299 0.396413 0.370301 2 7 0 0.182739 -0.534440 1.113518 3 6 0 1.310642 -0.415784 1.974837 4 6 0 2.314260 0.565820 1.883398 5 6 0 3.301598 0.560657 2.877057 6 6 0 3.334556 -0.366933 3.906639 7 6 0 2.355433 -1.352116 3.962709 8 6 0 1.349785 -1.357745 3.012276 9 1 0 0.554804 -2.093323 3.076359 10 1 0 2.360924 -2.096923 4.749122 11 1 0 4.125087 -0.330751 4.646231 12 1 0 4.086135 1.306477 2.812885 13 6 0 2.473560 1.523527 0.731693 14 1 0 3.502886 1.883865 0.695807 15 1 0 2.255200 1.039677 -0.222594 16 1 0 1.800359 2.376431 0.808754 17 8 0 -0.419843 1.598187 0.526726 18 6 0 -1.450055 -0.205361 -0.659329 19 1 0 -2.344555 0.412481 -0.714908 20 1 0 -0.963178 -0.181631 -1.637555 21 1 0 -1.732510 -1.237314 -0.443097 22 1 0 -0.083437 -1.491217 0.938023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376594 0.000000 3 C 2.557168 1.424119 0.000000 4 C 3.206143 2.519260 1.406825 0.000000 5 C 4.562729 3.746544 2.394023 1.400793 0.000000 6 C 5.277143 4.214682 2.798299 2.450416 1.386200 7 C 4.915077 3.675198 2.433093 2.829082 2.394278 8 C 3.675032 2.375944 1.401821 2.429954 2.740096 9 H 3.827479 2.534027 2.144476 3.404391 3.824684 10 H 5.798060 4.517020 3.409689 3.912129 3.384114 11 H 6.345970 5.297514 3.881324 3.422890 2.145395 12 H 5.281483 4.638246 3.372220 2.133555 1.084372 13 C 3.207259 3.103043 2.580448 1.506322 2.493061 14 H 4.289528 4.128687 3.424943 2.135521 2.559150 15 H 2.897709 2.925429 2.799868 2.159452 3.306394 16 H 3.072132 3.344061 3.065295 2.167318 3.135064 17 O 1.215062 2.292493 3.024513 3.222058 4.522128 18 C 1.520216 2.432549 3.821590 4.607629 5.972521 19 H 2.133880 3.259910 4.613156 5.336596 6.693520 20 H 2.138562 3.001000 4.274863 4.867997 6.254680 21 H 2.198141 2.566176 3.972667 5.004020 6.292723 22 H 2.016213 1.008499 2.043280 3.297588 4.407778 6 7 8 9 10 6 C 0.000000 7 C 1.390113 0.000000 8 C 2.391843 1.383720 0.000000 9 H 3.375917 2.139455 1.084978 0.000000 10 H 2.156526 1.083150 2.141360 2.461752 0.000000 11 H 1.083163 2.154545 3.380359 4.279962 2.498443 12 H 2.135760 3.374247 3.824323 4.909008 4.278843 13 C 3.794132 4.326978 3.842610 4.718123 5.409259 14 H 3.924776 4.739290 4.528786 5.493290 5.794835 15 H 4.493788 4.821564 4.126959 4.856966 5.879405 16 H 4.413241 4.915038 4.359196 5.164507 5.987623 17 O 5.420427 5.311536 4.248184 4.591057 6.262199 18 C 6.615639 6.095901 4.758967 4.641037 6.881345 19 H 7.363321 6.861762 5.538388 5.390644 7.635068 20 H 7.017332 6.614088 5.324844 5.308467 7.450345 21 H 6.734458 6.011287 4.631915 4.283821 6.667403 22 H 4.664695 3.887950 2.524770 2.311355 4.567960 11 12 13 14 15 11 H 0.000000 12 H 2.458291 0.000000 13 C 4.635676 2.641755 0.000000 14 H 4.571379 2.270588 1.091166 0.000000 15 H 5.392588 3.554945 1.091996 1.764322 0.000000 16 H 5.240174 3.222749 1.089304 1.775944 1.748562 17 O 6.430203 5.061171 2.901615 3.936751 2.833597 18 C 7.697200 6.707556 4.507632 5.543724 3.933163 19 H 8.435074 7.389067 5.151825 6.192548 4.668350 20 H 8.086942 6.893217 4.509109 5.445785 3.721782 21 H 7.812461 7.136449 5.166565 6.200664 4.597297 22 H 5.727928 5.359807 3.958470 4.930675 3.636163 16 17 18 19 20 16 H 0.000000 17 O 2.369494 0.000000 18 C 4.402965 2.391829 0.000000 19 H 4.833110 2.579160 1.088553 0.000000 20 H 4.490572 2.854308 1.092950 1.764214 0.000000 21 H 5.206481 3.271653 1.091543 1.780535 1.770048 22 H 4.303963 3.134765 2.464265 3.386577 3.020358 21 22 21 H 0.000000 22 H 2.165964 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3192573 0.7407480 0.5934163 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.3657083189 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.19D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.57D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.031072 0.016433 -0.003145 Rot= 0.999998 -0.000938 -0.000827 -0.001654 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.721639380 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004328162 0.001292830 0.005269978 2 7 0.009538516 -0.004815313 -0.011041654 3 6 -0.008135323 0.006689943 0.010147318 4 6 0.003332087 -0.004161615 -0.003702746 5 6 0.000044703 0.000145919 -0.000107593 6 6 0.000030328 -0.000033279 0.000033283 7 6 -0.000006553 0.000090285 -0.000048436 8 6 0.000048553 0.000038790 0.000007571 9 1 0.000054826 -0.000031543 0.000020481 10 1 0.000024278 -0.000008490 0.000013336 11 1 -0.000039013 -0.000014715 0.000025393 12 1 0.000009400 -0.000022453 0.000043211 13 6 -0.001166352 -0.000282084 -0.000435154 14 1 -0.000277190 0.000177241 -0.000037675 15 1 -0.000216677 -0.000136774 -0.000008284 16 1 -0.000889103 0.000230443 0.000042524 17 8 0.002215704 0.000788383 0.000031478 18 6 0.000015954 0.000198872 0.000117011 19 1 0.000000086 0.000019962 -0.000031391 20 1 0.000015493 -0.000079669 -0.000000748 21 1 -0.000011157 -0.000060430 -0.000053859 22 1 -0.000260401 -0.000026304 -0.000284045 ------------------------------------------------------------------- Cartesian Forces: Max 0.011041654 RMS 0.002883513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006733051 RMS 0.001520867 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 38 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.07D-04 DEPred=-1.44D-03 R= 4.90D-01 Trust test= 4.90D-01 RLast= 1.33D-01 DXMaxT set to 1.70D+00 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00172 0.00446 0.01660 0.01818 Eigenvalues --- 0.01919 0.02100 0.02171 0.02232 0.02281 Eigenvalues --- 0.02463 0.02470 0.02678 0.04499 0.05732 Eigenvalues --- 0.06004 0.06146 0.06744 0.11683 0.12168 Eigenvalues --- 0.13786 0.14098 0.14449 0.14993 0.15374 Eigenvalues --- 0.15713 0.15850 0.15963 0.16402 0.19969 Eigenvalues --- 0.20424 0.21464 0.22224 0.22770 0.23440 Eigenvalues --- 0.25093 0.28421 0.31263 0.32697 0.33206 Eigenvalues --- 0.34122 0.34257 0.34601 0.34681 0.35125 Eigenvalues --- 0.35469 0.35571 0.35627 0.36281 0.37660 Eigenvalues --- 0.39191 0.42988 0.44545 0.46378 0.46804 Eigenvalues --- 0.47609 0.48183 0.72024 0.882451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.52301133D-04 EMin= 3.04589457D-04 Quartic linear search produced a step of -0.33309. Iteration 1 RMS(Cart)= 0.06191049 RMS(Int)= 0.00455517 Iteration 2 RMS(Cart)= 0.00480155 RMS(Int)= 0.00004176 Iteration 3 RMS(Cart)= 0.00002383 RMS(Int)= 0.00003765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003765 Iteration 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60138 -0.00037 -0.00041 -0.00166 -0.00207 2.59931 R2 2.29613 0.00094 0.00079 0.00037 0.00116 2.29729 R3 2.87279 -0.00007 -0.00063 0.00037 -0.00026 2.87253 R4 2.69119 -0.00184 -0.00054 0.00137 0.00083 2.69202 R5 1.90579 0.00014 -0.00002 -0.00038 -0.00040 1.90539 R6 2.65851 -0.00271 -0.00046 0.00045 -0.00001 2.65850 R7 2.64906 -0.00046 -0.00119 0.00013 -0.00105 2.64801 R8 2.64711 -0.00024 -0.00074 0.00014 -0.00060 2.64651 R9 2.84654 0.00006 -0.00068 0.00054 -0.00013 2.84640 R10 2.61954 0.00047 0.00035 0.00009 0.00044 2.61998 R11 2.04917 -0.00001 -0.00000 -0.00013 -0.00014 2.04903 R12 2.62693 0.00070 -0.00008 0.00011 0.00002 2.62696 R13 2.04688 -0.00001 0.00005 0.00003 0.00008 2.04696 R14 2.61485 0.00028 0.00074 -0.00031 0.00044 2.61529 R15 2.04686 0.00002 0.00003 -0.00003 -0.00001 2.04685 R16 2.05031 -0.00002 -0.00013 -0.00008 -0.00021 2.05010 R17 2.06201 -0.00020 -0.00013 -0.00010 -0.00022 2.06178 R18 2.06357 0.00011 0.00042 0.00011 0.00053 2.06411 R19 2.05849 0.00073 0.00046 -0.00052 -0.00006 2.05842 R20 2.05707 0.00001 0.00022 0.00139 0.00161 2.05868 R21 2.06538 0.00001 0.00019 -0.00128 -0.00108 2.06429 R22 2.06272 0.00005 0.00030 -0.00069 -0.00039 2.06233 A1 2.16907 -0.00217 -0.00248 0.00139 -0.00108 2.16800 A2 1.99199 0.00119 0.00151 0.00402 0.00555 1.99754 A3 2.12157 0.00100 0.00110 -0.00567 -0.00456 2.11701 A4 2.30123 -0.00621 -0.01388 0.00030 -0.01376 2.28747 A5 1.99904 0.00297 0.00394 -0.00291 0.00085 1.99989 A6 1.97504 0.00348 0.00997 -0.00152 0.00825 1.98330 A7 2.19424 -0.00673 -0.00898 0.00261 -0.00639 2.18784 A8 1.99734 0.00529 0.00732 -0.00329 0.00402 2.00136 A9 2.09097 0.00150 0.00113 0.00029 0.00139 2.09237 A10 2.04222 0.00048 0.00118 -0.00038 0.00080 2.04301 A11 2.17579 -0.00396 -0.00513 0.00147 -0.00366 2.17213 A12 2.06027 0.00353 0.00445 -0.00071 0.00373 2.06401 A13 2.14848 -0.00094 -0.00203 0.00005 -0.00198 2.14651 A14 2.05492 0.00052 0.00143 0.00031 0.00174 2.05666 A15 2.07944 0.00042 0.00064 -0.00032 0.00032 2.07976 A16 2.07996 0.00015 0.00101 0.00032 0.00134 2.08130 A17 2.09688 -0.00003 -0.00021 0.00011 -0.00009 2.09678 A18 2.10620 -0.00011 -0.00077 -0.00040 -0.00118 2.10503 A19 2.07954 0.00007 0.00052 -0.00023 0.00029 2.07983 A20 2.10952 -0.00005 -0.00064 -0.00021 -0.00085 2.10867 A21 2.09391 -0.00002 0.00011 0.00040 0.00051 2.09442 A22 2.12455 -0.00126 -0.00175 0.00009 -0.00166 2.12290 A23 2.07010 0.00068 0.00083 -0.00030 0.00053 2.07063 A24 2.08829 0.00058 0.00095 0.00025 0.00120 2.08950 A25 1.91226 0.00053 0.00194 0.00058 0.00252 1.91478 A26 1.94475 -0.00027 -0.00113 -0.00020 -0.00134 1.94342 A27 1.95883 -0.00050 -0.00243 -0.00156 -0.00399 1.95484 A28 1.88201 0.00011 0.00069 0.00059 0.00128 1.88329 A29 1.90366 0.00014 0.00073 0.00142 0.00215 1.90580 A30 1.85998 0.00000 0.00028 -0.00074 -0.00046 1.85952 A31 1.89600 0.00002 0.00001 -0.00049 -0.00050 1.89550 A32 1.89795 0.00000 0.00022 -0.00566 -0.00545 1.89250 A33 1.98290 0.00006 -0.00022 0.00910 0.00888 1.99178 A34 1.88392 0.00000 -0.00007 -0.00544 -0.00553 1.87839 A35 1.91142 -0.00001 0.00016 -0.00152 -0.00137 1.91004 A36 1.88926 -0.00008 -0.00009 0.00326 0.00318 1.89243 D1 -0.27091 0.00247 0.01451 0.00388 0.01845 -0.25247 D2 3.01685 -0.00017 0.01309 0.04221 0.05527 3.07212 D3 2.90589 0.00176 0.00881 0.01235 0.02120 2.92709 D4 -0.08953 -0.00088 0.00739 0.05068 0.05802 -0.03151 D5 2.49969 0.00035 0.00044 -0.17661 -0.17618 2.32351 D6 -1.73729 0.00036 0.00048 -0.18651 -0.18603 -1.92332 D7 0.36775 0.00030 0.00038 -0.18042 -0.18006 0.18769 D8 -0.60776 -0.00027 -0.00505 -0.16855 -0.17359 -0.78135 D9 1.43844 -0.00027 -0.00500 -0.17845 -0.18344 1.25501 D10 -2.73970 -0.00032 -0.00511 -0.17236 -0.17747 -2.91717 D11 -0.47124 -0.00424 -0.00000 0.00000 0.00001 -0.47124 D12 2.63174 -0.00243 -0.01106 -0.01180 -0.02286 2.60889 D13 2.52574 -0.00165 0.00104 -0.03801 -0.03700 2.48873 D14 -0.65447 0.00016 -0.01003 -0.04981 -0.05986 -0.71433 D15 3.07685 0.00134 -0.00391 -0.00409 -0.00807 3.06878 D16 -0.17342 0.00212 0.00230 0.00001 0.00226 -0.17115 D17 -0.02423 -0.00062 0.00749 0.00836 0.01585 -0.00838 D18 3.00869 0.00016 0.01369 0.01246 0.02619 3.03487 D19 -3.10377 -0.00084 0.00333 0.00343 0.00668 -3.09709 D20 0.01426 -0.00089 0.00512 0.00577 0.01081 0.02507 D21 0.00170 0.00064 -0.00749 -0.00754 -0.01502 -0.01332 D22 3.11973 0.00060 -0.00570 -0.00521 -0.01089 3.10884 D23 0.01851 0.00024 -0.00267 -0.00437 -0.00706 0.01145 D24 3.13194 0.00021 -0.00087 -0.00239 -0.00327 3.12867 D25 -3.02183 -0.00002 -0.00794 -0.00833 -0.01627 -3.03810 D26 0.09160 -0.00005 -0.00614 -0.00635 -0.01248 0.07912 D27 -2.74566 -0.00049 -0.00498 -0.01741 -0.02239 -2.76805 D28 -0.66442 -0.00018 -0.00357 -0.01643 -0.02000 -0.68442 D29 1.42002 -0.00070 -0.00562 -0.01858 -0.02421 1.39581 D30 0.28623 0.00012 0.00112 -0.01324 -0.01211 0.27411 D31 2.36746 0.00042 0.00253 -0.01226 -0.00973 2.35774 D32 -1.83128 -0.00010 0.00048 -0.01442 -0.01393 -1.84521 D33 0.01044 0.00012 -0.00248 -0.00083 -0.00330 0.00715 D34 3.13397 -0.00002 0.00062 0.00105 0.00168 3.13565 D35 -3.10261 0.00015 -0.00431 -0.00285 -0.00716 -3.10976 D36 0.02092 0.00001 -0.00121 -0.00097 -0.00218 0.01874 D37 -0.03345 -0.00011 0.00272 0.00200 0.00472 -0.02872 D38 3.13027 -0.00022 0.00326 0.00413 0.00738 3.13764 D39 3.12631 0.00003 -0.00040 0.00010 -0.00029 3.12602 D40 0.00684 -0.00008 0.00014 0.00223 0.00237 0.00920 D41 0.02784 -0.00027 0.00219 0.00217 0.00434 0.03218 D42 -3.08995 -0.00023 0.00039 -0.00018 0.00017 -3.08977 D43 -3.13567 -0.00016 0.00164 0.00006 0.00169 -3.13398 D44 0.02972 -0.00012 -0.00016 -0.00229 -0.00247 0.02725 Item Value Threshold Converged? Maximum Force 0.006729 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.344307 0.001800 NO RMS Displacement 0.062075 0.001200 NO Predicted change in Energy=-3.113861D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481519 0.388688 0.366477 2 7 0 0.192960 -0.554857 1.105933 3 6 0 1.318584 -0.436440 1.970984 4 6 0 2.319336 0.547606 1.874610 5 6 0 3.301940 0.556753 2.872474 6 6 0 3.326854 -0.356100 3.915676 7 6 0 2.343607 -1.336405 3.984060 8 6 0 1.343378 -1.356278 3.027783 9 1 0 0.544782 -2.087014 3.099915 10 1 0 2.340829 -2.064572 4.785915 11 1 0 4.112412 -0.309970 4.660055 12 1 0 4.086381 1.302171 2.803828 13 6 0 2.469125 1.500215 0.717505 14 1 0 3.490020 1.883880 0.686552 15 1 0 2.267809 1.004161 -0.234584 16 1 0 1.774204 2.336330 0.784630 17 8 0 -0.366090 1.588949 0.521108 18 6 0 -1.449153 -0.186401 -0.655089 19 1 0 -2.396265 0.345887 -0.574778 20 1 0 -1.048346 0.000569 -1.653928 21 1 0 -1.624815 -1.258263 -0.548915 22 1 0 -0.058942 -1.508911 0.898643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375498 0.000000 3 C 2.548657 1.424558 0.000000 4 C 3.185045 2.515505 1.406819 0.000000 5 C 4.541237 3.744610 2.394331 1.400474 0.000000 6 C 5.258824 4.213722 2.796682 2.449027 1.386432 7 C 4.903488 3.676917 2.431683 2.828403 2.395427 8 C 3.668475 2.378917 1.401264 2.430448 2.742221 9 H 3.828065 2.539143 2.144213 3.404650 3.826638 10 H 5.789263 4.520492 3.408758 3.911474 3.384721 11 H 6.326701 5.296589 3.879765 3.421880 2.145582 12 H 5.257456 4.635745 3.372996 2.134306 1.084301 13 C 3.172541 3.091136 2.577903 1.506251 2.495514 14 H 4.255722 4.122369 3.427650 2.137197 2.564156 15 H 2.880779 2.921048 2.800159 2.158656 3.305058 16 H 3.009394 3.310971 3.050128 2.164430 3.140058 17 O 1.215674 2.291389 3.007070 3.182432 4.477588 18 C 1.520078 2.435876 3.823499 4.597787 5.963963 19 H 2.134021 3.215621 4.570891 5.317620 6.663149 20 H 2.134002 3.076714 4.351244 4.908270 6.302590 21 H 2.203976 2.556874 3.960919 4.969000 6.266825 22 H 2.015603 1.008287 2.048826 3.292109 4.411180 6 7 8 9 10 6 C 0.000000 7 C 1.390125 0.000000 8 C 2.392256 1.383951 0.000000 9 H 3.376604 2.140303 1.084865 0.000000 10 H 2.156023 1.083146 2.141872 2.463511 0.000000 11 H 1.083203 2.153882 3.380329 4.280176 2.496592 12 H 2.136107 3.375247 3.826431 4.910923 4.279086 13 C 3.796038 4.328111 3.842427 4.716692 5.410741 14 H 3.933368 4.749532 4.537407 5.501523 5.806521 15 H 4.494057 4.825034 4.131499 4.862414 5.884544 16 H 4.411729 4.904034 4.341970 5.141789 5.974888 17 O 5.379976 5.281306 4.228482 4.581772 6.234116 18 C 6.612936 6.101576 4.767639 4.657055 6.891735 19 H 7.308287 6.788188 5.464498 5.298315 7.549000 20 H 7.091550 6.714146 5.429530 5.430938 7.564581 21 H 6.727963 6.025142 4.648929 4.325267 6.696034 22 H 4.679218 3.914307 2.554023 2.354631 4.602015 11 12 13 14 15 11 H 0.000000 12 H 2.458710 0.000000 13 C 4.639059 2.647165 0.000000 14 H 4.581384 2.275278 1.091047 0.000000 15 H 5.393236 3.553584 1.092278 1.765275 0.000000 16 H 5.242999 3.239260 1.089270 1.777176 1.748461 17 O 6.386999 5.011741 2.843394 3.870910 2.801870 18 C 7.693960 6.694930 4.481248 5.521004 3.925566 19 H 8.378336 7.372527 5.164735 6.213270 4.722568 20 H 8.160652 6.923235 4.499470 5.442561 3.744144 21 H 7.806945 7.100314 5.096406 6.128701 4.513301 22 H 5.743333 5.358695 3.934307 4.914381 3.607424 16 17 18 19 20 16 H 0.000000 17 O 2.282298 0.000000 18 C 4.339008 2.389211 0.000000 19 H 4.816915 2.620645 1.089405 0.000000 20 H 4.401038 2.778347 1.092376 1.760880 0.000000 21 H 5.123745 3.291801 1.091338 1.780198 1.771448 22 H 4.261373 3.135859 2.468968 3.327811 3.126191 21 22 21 H 0.000000 22 H 2.147139 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3308319 0.7447275 0.5961473 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.2288172822 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.24D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.54D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.016479 -0.013915 -0.003653 Rot= 0.999993 0.002749 0.000870 0.002419 Ang= 0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.721717355 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004059301 0.001486184 0.004515434 2 7 0.009715407 -0.004337528 -0.011767915 3 6 -0.008691526 0.007985760 0.011043951 4 6 0.003292342 -0.003907673 -0.004021902 5 6 0.000030664 -0.000079715 0.000055147 6 6 0.000024964 0.000026575 0.000071393 7 6 0.000016614 0.000064248 -0.000013351 8 6 0.000542366 -0.000717782 -0.000598848 9 1 0.000014537 0.000006076 0.000016599 10 1 0.000006707 -0.000056735 -0.000024767 11 1 -0.000003160 0.000007244 -0.000006145 12 1 -0.000026383 0.000031756 -0.000009767 13 6 0.000006149 -0.000343747 -0.000263895 14 1 -0.000003164 -0.000055346 0.000002980 15 1 -0.000057666 0.000051655 0.000016622 16 1 -0.000151397 0.000029574 -0.000051495 17 8 -0.000178509 0.000053922 0.000545668 18 6 0.000142032 -0.000005463 -0.000216661 19 1 -0.000026835 0.000036500 -0.000027664 20 1 -0.000026328 -0.000031347 0.000016385 21 1 -0.000042608 0.000058364 0.000132424 22 1 -0.000524906 -0.000302523 0.000585809 ------------------------------------------------------------------- Cartesian Forces: Max 0.011767915 RMS 0.003007285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006278754 RMS 0.000957406 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 38 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.80D-05 DEPred=-3.11D-05 R= 2.50D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 2.8660D+00 1.3772D+00 Trust test= 2.50D+00 RLast= 4.59D-01 DXMaxT set to 1.70D+00 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00167 0.00498 0.01662 0.01811 Eigenvalues --- 0.01917 0.02059 0.02179 0.02214 0.02280 Eigenvalues --- 0.02456 0.02467 0.02682 0.04516 0.05718 Eigenvalues --- 0.06005 0.06130 0.06748 0.11696 0.12168 Eigenvalues --- 0.13784 0.14102 0.14409 0.14988 0.15380 Eigenvalues --- 0.15723 0.15852 0.15967 0.16402 0.19931 Eigenvalues --- 0.20422 0.21444 0.22231 0.22730 0.23452 Eigenvalues --- 0.25089 0.28146 0.31210 0.32684 0.33198 Eigenvalues --- 0.34123 0.34257 0.34602 0.34680 0.35122 Eigenvalues --- 0.35468 0.35570 0.35627 0.36276 0.37683 Eigenvalues --- 0.38465 0.42903 0.44386 0.46373 0.46807 Eigenvalues --- 0.47610 0.48182 0.64084 0.881351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.45517290D-04 EMin= 2.86762141D-04 Quartic linear search produced a step of -0.32994. Iteration 1 RMS(Cart)= 0.05461516 RMS(Int)= 0.00381199 Iteration 2 RMS(Cart)= 0.00397748 RMS(Int)= 0.00004228 Iteration 3 RMS(Cart)= 0.00001623 RMS(Int)= 0.00004037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004037 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59931 0.00048 0.00068 0.00280 0.00348 2.60279 R2 2.29729 0.00011 -0.00038 0.00001 -0.00037 2.29692 R3 2.87253 0.00001 0.00009 -0.00082 -0.00074 2.87179 R4 2.69202 0.00008 -0.00027 -0.00146 -0.00173 2.69029 R5 1.90539 0.00030 0.00013 0.00080 0.00094 1.90632 R6 2.65850 -0.00061 0.00000 -0.00000 0.00000 2.65850 R7 2.64801 -0.00007 0.00035 -0.00055 -0.00020 2.64780 R8 2.64651 0.00003 0.00020 -0.00026 -0.00006 2.64645 R9 2.84640 0.00000 0.00004 -0.00006 -0.00002 2.84638 R10 2.61998 0.00010 -0.00015 0.00038 0.00024 2.62021 R11 2.04903 0.00000 0.00004 0.00000 0.00005 2.04908 R12 2.62696 0.00015 -0.00001 0.00002 0.00001 2.62697 R13 2.04696 -0.00001 -0.00002 -0.00007 -0.00009 2.04687 R14 2.61529 0.00006 -0.00014 0.00025 0.00010 2.61539 R15 2.04685 0.00002 0.00000 0.00010 0.00011 2.04696 R16 2.05010 -0.00001 0.00007 0.00008 0.00015 2.05025 R17 2.06178 -0.00002 0.00007 -0.00011 -0.00004 2.06174 R18 2.06411 -0.00003 -0.00018 0.00019 0.00002 2.06412 R19 2.05842 0.00012 0.00002 0.00014 0.00016 2.05858 R20 2.05868 0.00004 -0.00053 -0.00078 -0.00131 2.05736 R21 2.06429 -0.00003 0.00036 0.00055 0.00091 2.06520 R22 2.06233 -0.00004 0.00013 0.00025 0.00038 2.06271 A1 2.16800 -0.00043 0.00036 -0.00207 -0.00172 2.16628 A2 1.99754 0.00024 -0.00183 -0.00131 -0.00315 1.99440 A3 2.11701 0.00019 0.00150 0.00353 0.00503 2.12205 A4 2.28747 -0.00057 0.00454 -0.00254 0.00179 2.28926 A5 1.99989 0.00090 -0.00028 0.00257 0.00208 2.00197 A6 1.98330 0.00015 -0.00272 0.00465 0.00171 1.98501 A7 2.18784 -0.00109 0.00211 -0.00505 -0.00300 2.18484 A8 2.00136 0.00085 -0.00133 0.00490 0.00351 2.00487 A9 2.09237 0.00037 -0.00046 0.00105 0.00053 2.09290 A10 2.04301 -0.00000 -0.00026 0.00010 -0.00017 2.04285 A11 2.17213 -0.00057 0.00121 -0.00272 -0.00151 2.17062 A12 2.06401 0.00057 -0.00123 0.00243 0.00121 2.06521 A13 2.14651 -0.00011 0.00065 -0.00062 0.00002 2.14653 A14 2.05666 0.00003 -0.00057 0.00015 -0.00042 2.05624 A15 2.07976 0.00008 -0.00011 0.00043 0.00032 2.08009 A16 2.08130 -0.00002 -0.00044 -0.00013 -0.00058 2.08072 A17 2.09678 -0.00000 0.00003 0.00026 0.00029 2.09707 A18 2.10503 0.00001 0.00039 -0.00016 0.00023 2.10526 A19 2.07983 0.00001 -0.00010 0.00099 0.00089 2.08071 A20 2.10867 0.00003 0.00028 -0.00018 0.00011 2.10877 A21 2.09442 -0.00004 -0.00017 -0.00076 -0.00093 2.09349 A22 2.12290 -0.00026 0.00055 -0.00144 -0.00090 2.12200 A23 2.07063 0.00014 -0.00017 0.00165 0.00148 2.07211 A24 2.08950 0.00011 -0.00040 -0.00025 -0.00065 2.08885 A25 1.91478 -0.00002 -0.00083 0.00021 -0.00062 1.91416 A26 1.94342 0.00002 0.00044 -0.00140 -0.00096 1.94246 A27 1.95484 -0.00000 0.00132 0.00058 0.00190 1.95673 A28 1.88329 0.00001 -0.00042 0.00007 -0.00035 1.88294 A29 1.90580 0.00007 -0.00071 0.00177 0.00106 1.90687 A30 1.85952 -0.00007 0.00015 -0.00122 -0.00107 1.85845 A31 1.89550 0.00001 0.00016 0.00061 0.00077 1.89627 A32 1.89250 0.00008 0.00180 0.00373 0.00552 1.89802 A33 1.99178 -0.00012 -0.00293 -0.00560 -0.00853 1.98325 A34 1.87839 -0.00002 0.00183 0.00302 0.00483 1.88323 A35 1.91004 0.00000 0.00045 0.00077 0.00122 1.91126 A36 1.89243 0.00006 -0.00105 -0.00202 -0.00307 1.88937 D1 -0.25247 0.00148 -0.00609 0.00043 -0.00567 -0.25814 D2 3.07212 -0.00207 -0.01824 -0.03403 -0.05227 3.01985 D3 2.92709 0.00160 -0.00699 -0.00417 -0.01116 2.91592 D4 -0.03151 -0.00194 -0.01914 -0.03863 -0.05776 -0.08927 D5 2.32351 -0.00004 0.05813 0.09556 0.15369 2.47719 D6 -1.92332 -0.00002 0.06138 0.10150 0.16289 -1.76044 D7 0.18769 0.00003 0.05941 0.09792 0.15733 0.34502 D8 -0.78135 0.00009 0.05727 0.09124 0.14850 -0.63285 D9 1.25501 0.00011 0.06052 0.09718 0.15771 1.41271 D10 -2.91717 0.00016 0.05855 0.09361 0.15215 -2.76502 D11 -0.47124 -0.00628 -0.00000 0.00000 -0.00001 -0.47124 D12 2.60889 -0.00362 0.00754 0.01726 0.02478 2.63367 D13 2.48873 -0.00270 0.01221 0.03403 0.04626 2.53500 D14 -0.71433 -0.00004 0.01975 0.05129 0.07105 -0.64328 D15 3.06878 0.00155 0.00266 0.00579 0.00839 3.07717 D16 -0.17115 0.00156 -0.00075 0.00369 0.00290 -0.16825 D17 -0.00838 -0.00125 -0.00523 -0.01241 -0.01764 -0.02602 D18 3.03487 -0.00124 -0.00864 -0.01451 -0.02313 3.01174 D19 -3.09709 -0.00118 -0.00220 -0.00416 -0.00644 -3.10353 D20 0.02507 -0.00140 -0.00357 -0.00651 -0.01014 0.01493 D21 -0.01332 0.00127 0.00496 0.01182 0.01679 0.00347 D22 3.10884 0.00105 0.00359 0.00948 0.01309 3.12193 D23 0.01145 0.00051 0.00233 0.00582 0.00813 0.01959 D24 3.12867 0.00030 0.00108 0.00365 0.00472 3.13339 D25 -3.03810 0.00056 0.00537 0.00808 0.01343 -3.02466 D26 0.07912 0.00035 0.00412 0.00591 0.01002 0.08914 D27 -2.76805 0.00003 0.00739 -0.01534 -0.00795 -2.77600 D28 -0.68442 0.00004 0.00660 -0.01599 -0.00940 -0.69382 D29 1.39581 -0.00004 0.00799 -0.01812 -0.01014 1.38567 D30 0.27411 0.00001 0.00400 -0.01758 -0.01358 0.26053 D31 2.35774 0.00002 0.00321 -0.01824 -0.01503 2.34271 D32 -1.84521 -0.00006 0.00460 -0.02036 -0.01577 -1.86098 D33 0.00715 0.00027 0.00109 0.00190 0.00300 0.01014 D34 3.13565 -0.00010 -0.00055 -0.00083 -0.00138 3.13427 D35 -3.10976 0.00049 0.00236 0.00410 0.00646 -3.10330 D36 0.01874 0.00011 0.00072 0.00137 0.00208 0.02082 D37 -0.02872 -0.00031 -0.00156 -0.00302 -0.00457 -0.03329 D38 3.13764 -0.00045 -0.00243 -0.00531 -0.00775 3.12990 D39 3.12602 0.00007 0.00009 -0.00027 -0.00017 3.12585 D40 0.00920 -0.00007 -0.00078 -0.00256 -0.00335 0.00585 D41 0.03218 -0.00046 -0.00143 -0.00383 -0.00528 0.02691 D42 -3.08977 -0.00024 -0.00006 -0.00148 -0.00157 -3.09134 D43 -3.13398 -0.00032 -0.00056 -0.00155 -0.00211 -3.13609 D44 0.02725 -0.00010 0.00082 0.00080 0.00160 0.02885 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.275518 0.001800 NO RMS Displacement 0.054660 0.001200 NO Predicted change in Energy=-1.078381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488109 0.396331 0.370663 2 7 0 0.187270 -0.546843 1.113192 3 6 0 1.310359 -0.428628 1.980055 4 6 0 2.309338 0.557111 1.882580 5 6 0 3.297353 0.562792 2.875068 6 6 0 3.334388 -0.360670 3.908696 7 6 0 2.360085 -1.350361 3.969621 8 6 0 1.353356 -1.366616 3.020039 9 1 0 0.563025 -2.106834 3.087565 10 1 0 2.370378 -2.091473 4.759542 11 1 0 4.124300 -0.317781 4.648576 12 1 0 4.077873 1.312465 2.807689 13 6 0 2.453763 1.509747 0.724827 14 1 0 3.471593 1.901608 0.696374 15 1 0 2.260089 1.009775 -0.226807 16 1 0 1.750876 2.339705 0.786566 17 8 0 -0.377563 1.596282 0.529677 18 6 0 -1.440313 -0.185477 -0.660967 19 1 0 -2.334169 0.434919 -0.698629 20 1 0 -0.961874 -0.145229 -1.642708 21 1 0 -1.723191 -1.220525 -0.460683 22 1 0 -0.091738 -1.500298 0.937917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377339 0.000000 3 C 2.550526 1.423641 0.000000 4 C 3.183937 2.512736 1.406820 0.000000 5 C 4.541968 3.742741 2.394181 1.400442 0.000000 6 C 5.263288 4.213532 2.796599 2.449121 1.386557 7 C 4.910768 3.677765 2.431027 2.827855 2.395135 8 C 3.676706 2.380725 1.401156 2.430728 2.742763 9 H 3.840868 2.544191 2.145102 3.405613 3.827349 10 H 5.798480 4.521914 3.407968 3.910963 3.384619 11 H 6.331257 5.296377 3.879634 3.422025 2.145829 12 H 5.256100 4.633048 3.372761 2.134034 1.084326 13 C 3.165397 3.085025 2.576871 1.506242 2.496377 14 H 4.248668 4.117696 3.427648 2.136725 2.563103 15 H 2.878519 2.918087 2.800219 2.157972 3.301111 16 H 2.993782 3.299046 3.046659 2.165818 3.148150 17 O 1.215479 2.291836 3.008809 3.182712 4.480397 18 C 1.519688 2.434595 3.821036 4.591399 5.958936 19 H 2.133732 3.256410 4.604742 5.314107 6.670959 20 H 2.138084 3.012774 4.285763 4.860223 6.249208 21 H 2.197905 2.565305 3.973251 4.991208 6.285961 22 H 2.018932 1.008783 2.049488 3.300073 4.415294 6 7 8 9 10 6 C 0.000000 7 C 1.390132 0.000000 8 C 2.392932 1.384006 0.000000 9 H 3.376951 2.140023 1.084945 0.000000 10 H 2.156139 1.083203 2.141406 2.462167 0.000000 11 H 1.083155 2.153986 3.380875 4.280204 2.496906 12 H 2.136438 3.375133 3.826951 4.911628 4.279260 13 C 3.796179 4.326393 3.840879 4.715620 5.408758 14 H 3.931379 4.746041 4.535155 5.499561 5.802302 15 H 4.487162 4.815625 4.124488 4.855753 5.873123 16 H 4.421224 4.911167 4.345484 5.145608 5.983616 17 O 5.387579 5.292508 4.239899 4.597886 6.248398 18 C 6.611374 6.102649 4.769641 4.664382 6.894643 19 H 7.347989 6.856807 5.538218 5.402731 7.635905 20 H 7.022988 6.632193 5.347269 5.343097 7.475331 21 H 6.738688 6.026408 4.647786 4.313048 6.690785 22 H 4.675747 3.901941 2.537991 2.327570 4.584356 11 12 13 14 15 11 H 0.000000 12 H 2.459416 0.000000 13 C 4.639650 2.648578 0.000000 14 H 4.579478 2.274272 1.091028 0.000000 15 H 5.385819 3.550229 1.092287 1.765042 0.000000 16 H 5.254569 3.248857 1.089354 1.777900 1.747838 17 O 6.394977 5.012065 2.839362 3.864842 2.805969 18 C 7.692442 6.687733 4.467442 5.506824 3.912811 19 H 8.418490 7.360613 5.109381 6.148502 4.654061 20 H 8.091921 6.879677 4.473337 5.414469 3.704032 21 H 7.817456 7.123948 5.129012 6.170273 4.571155 22 H 5.739539 5.365942 3.947829 4.932406 3.631547 16 17 18 19 20 16 H 0.000000 17 O 2.269123 0.000000 18 C 4.319210 2.392015 0.000000 19 H 4.745693 2.585693 1.088710 0.000000 20 H 4.408546 2.844914 1.092858 1.763817 0.000000 21 H 5.128353 3.275047 1.091540 1.780564 1.770042 22 H 4.261895 3.136425 2.470595 3.384058 3.041870 21 22 21 H 0.000000 22 H 2.167024 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3347920 0.7443819 0.5960225 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.2634659183 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.16D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.45D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.005629 0.010505 0.003751 Rot= 0.999997 -0.002110 -0.000469 -0.001453 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.721827811 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003997635 0.000917924 0.005497673 2 7 0.008604683 -0.003885839 -0.010814240 3 6 -0.007962162 0.006520502 0.009013848 4 6 0.003257791 -0.003711670 -0.003702212 5 6 -0.000026912 0.000003415 -0.000056569 6 6 -0.000003064 -0.000009112 -0.000018786 7 6 -0.000008110 -0.000039134 0.000046985 8 6 0.000017398 0.000062305 -0.000048487 9 1 -0.000003370 -0.000008146 -0.000022136 10 1 0.000015330 0.000014023 -0.000000010 11 1 -0.000003498 0.000004156 0.000005511 12 1 0.000002182 -0.000002450 0.000013647 13 6 -0.000009806 0.000008029 0.000059583 14 1 -0.000038162 -0.000005010 -0.000020084 15 1 -0.000022501 -0.000071844 -0.000043969 16 1 0.000012184 0.000037634 0.000028162 17 8 0.000009197 0.000068093 0.000003518 18 6 -0.000003761 0.000016541 0.000103760 19 1 0.000032902 0.000017080 -0.000025828 20 1 0.000041433 -0.000043639 -0.000002979 21 1 -0.000035422 -0.000036129 -0.000059401 22 1 0.000121305 0.000143270 0.000042014 ------------------------------------------------------------------- Cartesian Forces: Max 0.010814240 RMS 0.002692556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006012267 RMS 0.000888512 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 38 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.10D-04 DEPred=-1.08D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 2.8660D+00 1.2084D+00 Trust test= 1.02D+00 RLast= 4.03D-01 DXMaxT set to 1.70D+00 ITU= 1 1 0 0 Eigenvalues --- 0.00026 0.00168 0.00545 0.01657 0.01776 Eigenvalues --- 0.01915 0.02041 0.02167 0.02210 0.02280 Eigenvalues --- 0.02456 0.02466 0.02678 0.04535 0.05736 Eigenvalues --- 0.06001 0.06147 0.06739 0.11751 0.12168 Eigenvalues --- 0.13790 0.14097 0.14464 0.14996 0.15376 Eigenvalues --- 0.15721 0.15859 0.15964 0.16400 0.19908 Eigenvalues --- 0.20420 0.21468 0.22228 0.22752 0.23457 Eigenvalues --- 0.25098 0.28153 0.31126 0.32682 0.33206 Eigenvalues --- 0.34124 0.34252 0.34601 0.34681 0.35113 Eigenvalues --- 0.35468 0.35569 0.35627 0.36280 0.37686 Eigenvalues --- 0.38977 0.43149 0.44528 0.46340 0.46810 Eigenvalues --- 0.47682 0.48182 0.60699 0.881371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.03714482D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60310 -0.60310 Iteration 1 RMS(Cart)= 0.03493049 RMS(Int)= 0.00161343 Iteration 2 RMS(Cart)= 0.00168544 RMS(Int)= 0.00003231 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00003223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003223 Iteration 1 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60279 -0.00039 0.00210 -0.00299 -0.00089 2.60190 R2 2.29692 0.00007 -0.00022 0.00034 0.00012 2.29704 R3 2.87179 -0.00002 -0.00044 0.00020 -0.00024 2.87155 R4 2.69029 -0.00033 -0.00104 -0.00008 -0.00113 2.68917 R5 1.90632 -0.00018 0.00056 -0.00086 -0.00030 1.90603 R6 2.65850 -0.00014 0.00000 -0.00030 -0.00029 2.65821 R7 2.64780 -0.00008 -0.00012 -0.00012 -0.00024 2.64756 R8 2.64645 -0.00004 -0.00004 -0.00019 -0.00023 2.64622 R9 2.84638 -0.00004 -0.00001 -0.00029 -0.00030 2.84609 R10 2.62021 0.00004 0.00014 -0.00008 0.00006 2.62027 R11 2.04908 -0.00000 0.00003 -0.00000 0.00002 2.04910 R12 2.62697 0.00003 0.00001 0.00001 0.00002 2.62698 R13 2.04687 0.00000 -0.00006 0.00007 0.00002 2.04688 R14 2.61539 0.00002 0.00006 0.00010 0.00016 2.61556 R15 2.04696 -0.00001 0.00006 -0.00011 -0.00004 2.04691 R16 2.05025 0.00001 0.00009 -0.00007 0.00002 2.05027 R17 2.06174 -0.00004 -0.00002 -0.00005 -0.00008 2.06167 R18 2.06412 0.00007 0.00001 0.00014 0.00015 2.06427 R19 2.05858 0.00002 0.00010 0.00017 0.00027 2.05885 R20 2.05736 -0.00002 -0.00079 -0.00026 -0.00105 2.05631 R21 2.06520 0.00002 0.00055 0.00026 0.00081 2.06601 R22 2.06271 0.00003 0.00023 0.00035 0.00058 2.06329 A1 2.16628 0.00001 -0.00104 0.00053 -0.00051 2.16577 A2 1.99440 -0.00002 -0.00190 -0.00025 -0.00215 1.99225 A3 2.12205 0.00001 0.00304 -0.00025 0.00278 2.12482 A4 2.28926 -0.00000 0.00108 -0.00269 -0.00179 2.28748 A5 2.00197 0.00044 0.00125 -0.00036 0.00072 2.00268 A6 1.98501 -0.00010 0.00103 -0.00075 0.00011 1.98512 A7 2.18484 -0.00010 -0.00181 0.00109 -0.00077 2.18407 A8 2.00487 0.00007 0.00212 -0.00118 0.00088 2.00575 A9 2.09290 0.00010 0.00032 -0.00029 -0.00003 2.09287 A10 2.04285 -0.00003 -0.00010 0.00037 0.00027 2.04311 A11 2.17062 -0.00007 -0.00091 0.00015 -0.00077 2.16985 A12 2.06521 0.00010 0.00073 -0.00021 0.00052 2.06573 A13 2.14653 -0.00002 0.00001 -0.00025 -0.00025 2.14628 A14 2.05624 0.00003 -0.00025 0.00053 0.00028 2.05652 A15 2.08009 -0.00001 0.00020 -0.00023 -0.00003 2.08006 A16 2.08072 0.00001 -0.00035 0.00049 0.00013 2.08085 A17 2.09707 -0.00001 0.00017 -0.00031 -0.00013 2.09694 A18 2.10526 -0.00001 0.00014 -0.00014 0.00000 2.10526 A19 2.08071 -0.00004 0.00053 -0.00068 -0.00015 2.08056 A20 2.10877 0.00001 0.00006 -0.00010 -0.00004 2.10874 A21 2.09349 0.00003 -0.00056 0.00076 0.00020 2.09369 A22 2.12200 -0.00004 -0.00054 0.00056 0.00002 2.12202 A23 2.07211 -0.00000 0.00089 -0.00110 -0.00021 2.07190 A24 2.08885 0.00004 -0.00039 0.00058 0.00019 2.08904 A25 1.91416 0.00004 -0.00037 0.00066 0.00029 1.91445 A26 1.94246 -0.00007 -0.00058 0.00060 0.00002 1.94247 A27 1.95673 -0.00000 0.00114 -0.00114 0.00000 1.95673 A28 1.88294 0.00001 -0.00021 0.00001 -0.00020 1.88274 A29 1.90687 -0.00002 0.00064 -0.00129 -0.00065 1.90622 A30 1.85845 0.00004 -0.00064 0.00116 0.00052 1.85897 A31 1.89627 -0.00001 0.00046 0.00009 0.00054 1.89681 A32 1.89802 -0.00005 0.00333 -0.00060 0.00272 1.90074 A33 1.98325 0.00011 -0.00515 0.00104 -0.00411 1.97914 A34 1.88323 0.00001 0.00292 0.00045 0.00335 1.88657 A35 1.91126 -0.00001 0.00074 0.00005 0.00078 1.91205 A36 1.88937 -0.00005 -0.00185 -0.00106 -0.00291 1.88646 D1 -0.25814 0.00164 -0.00342 -0.00614 -0.00956 -0.26770 D2 3.01985 -0.00162 -0.03152 0.03100 -0.00053 3.01932 D3 2.91592 0.00158 -0.00673 -0.00736 -0.01408 2.90184 D4 -0.08927 -0.00167 -0.03484 0.02977 -0.00506 -0.09433 D5 2.47719 0.00008 0.09269 0.01354 0.10623 2.58342 D6 -1.76044 0.00005 0.09824 0.01380 0.11205 -1.64839 D7 0.34502 0.00003 0.09489 0.01270 0.10759 0.45261 D8 -0.63285 0.00003 0.08956 0.01234 0.10189 -0.53095 D9 1.41271 0.00000 0.09511 0.01259 0.10771 1.52042 D10 -2.76502 -0.00003 0.09176 0.01150 0.10325 -2.66176 D11 -0.47124 -0.00601 -0.00000 0.00000 0.00000 -0.47124 D12 2.63367 -0.00392 0.01494 -0.01231 0.00264 2.63631 D13 2.53500 -0.00275 0.02790 -0.03683 -0.00892 2.52608 D14 -0.64328 -0.00066 0.04285 -0.04913 -0.00627 -0.64955 D15 3.07717 0.00125 0.00506 -0.00331 0.00172 3.07889 D16 -0.16825 0.00131 0.00175 0.00026 0.00198 -0.16627 D17 -0.02602 -0.00093 -0.01064 0.00958 -0.00106 -0.02708 D18 3.01174 -0.00087 -0.01395 0.01315 -0.00080 3.01094 D19 -3.10353 -0.00100 -0.00388 0.00265 -0.00126 -3.10479 D20 0.01493 -0.00114 -0.00611 0.00494 -0.00120 0.01373 D21 0.00347 0.00096 0.01013 -0.00891 0.00121 0.00468 D22 3.12193 0.00082 0.00790 -0.00663 0.00127 3.12321 D23 0.01959 0.00037 0.00491 -0.00454 0.00035 0.01994 D24 3.13339 0.00023 0.00285 -0.00246 0.00039 3.13378 D25 -3.02466 0.00033 0.00810 -0.00790 0.00019 -3.02448 D26 0.08914 0.00019 0.00605 -0.00582 0.00023 0.08937 D27 -2.77600 -0.00001 -0.00480 0.01343 0.00863 -2.76737 D28 -0.69382 -0.00001 -0.00567 0.01425 0.00858 -0.68525 D29 1.38567 -0.00001 -0.00611 0.01536 0.00925 1.39492 D30 0.26053 0.00004 -0.00819 0.01706 0.00888 0.26941 D31 2.34271 0.00004 -0.00906 0.01788 0.00882 2.35154 D32 -1.86098 0.00004 -0.00951 0.01900 0.00950 -1.85148 D33 0.01014 0.00020 0.00181 -0.00157 0.00024 0.01038 D34 3.13427 -0.00006 -0.00083 0.00102 0.00019 3.13446 D35 -3.10330 0.00034 0.00390 -0.00370 0.00020 -3.10311 D36 0.02082 0.00008 0.00126 -0.00111 0.00015 0.02097 D37 -0.03329 -0.00020 -0.00275 0.00264 -0.00011 -0.03340 D38 3.12990 -0.00032 -0.00467 0.00418 -0.00050 3.12940 D39 3.12585 0.00006 -0.00010 0.00004 -0.00006 3.12579 D40 0.00585 -0.00006 -0.00202 0.00158 -0.00045 0.00540 D41 0.02691 -0.00037 -0.00318 0.00258 -0.00061 0.02630 D42 -3.09134 -0.00023 -0.00094 0.00029 -0.00067 -3.09201 D43 -3.13609 -0.00026 -0.00127 0.00104 -0.00023 -3.13632 D44 0.02885 -0.00012 0.00097 -0.00125 -0.00029 0.02856 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.174128 0.001800 NO RMS Displacement 0.034931 0.001200 NO Predicted change in Energy=-1.078353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493736 0.397973 0.380485 2 7 0 0.183171 -0.547176 1.118221 3 6 0 1.307496 -0.429078 1.982515 4 6 0 2.303920 0.558950 1.884297 5 6 0 3.295843 0.563867 2.872712 6 6 0 3.339073 -0.363031 3.903061 7 6 0 2.367574 -1.355462 3.964393 8 6 0 1.357217 -1.370927 3.018532 9 1 0 0.569243 -2.113679 3.085941 10 1 0 2.383102 -2.099412 4.751524 11 1 0 4.131724 -0.320573 4.640045 12 1 0 4.074335 1.315625 2.804897 13 6 0 2.440731 1.515162 0.728775 14 1 0 3.459753 1.903030 0.691295 15 1 0 2.235465 1.019503 -0.222775 16 1 0 1.742333 2.348249 0.800940 17 8 0 -0.390146 1.597141 0.550218 18 6 0 -1.432362 -0.183559 -0.663480 19 1 0 -2.281447 0.486800 -0.780757 20 1 0 -0.907470 -0.237373 -1.621012 21 1 0 -1.789161 -1.185287 -0.415754 22 1 0 -0.089569 -1.500742 0.934777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376868 0.000000 3 C 2.548519 1.423045 0.000000 4 C 3.180289 2.511565 1.406664 0.000000 5 C 4.538680 3.741841 2.394141 1.400321 0.000000 6 C 5.260997 4.212951 2.796455 2.448877 1.386589 7 C 4.909788 3.677721 2.431006 2.827688 2.395260 8 C 3.676184 2.380783 1.401029 2.430464 2.742801 9 H 3.841590 2.544583 2.144866 3.405289 3.827410 10 H 5.798199 4.522170 3.407984 3.910773 3.384685 11 H 6.328905 5.295815 3.879497 3.421779 2.145786 12 H 5.252345 4.632069 3.372788 2.134112 1.084338 13 C 3.159194 3.082447 2.576073 1.506084 2.496526 14 H 4.241683 4.113608 3.426104 2.136764 2.564918 15 H 2.863347 2.909409 2.796929 2.157904 3.303641 16 H 2.996725 3.303807 3.049384 2.165787 3.144781 17 O 1.215543 2.291161 3.006497 3.180503 4.477515 18 C 1.519560 2.432411 3.816857 4.582826 5.951405 19 H 2.133608 3.278654 4.621149 5.304084 6.667828 20 H 2.140287 2.964604 4.234174 4.820202 6.205109 21 H 2.195185 2.578829 3.989089 5.008583 6.303238 22 H 2.018839 1.008626 2.048905 3.297379 4.413526 6 7 8 9 10 6 C 0.000000 7 C 1.390140 0.000000 8 C 2.392906 1.384093 0.000000 9 H 3.377042 2.140226 1.084956 0.000000 10 H 2.156105 1.083181 2.141586 2.462612 0.000000 11 H 1.083163 2.154002 3.380893 4.280390 2.496873 12 H 2.136460 3.375228 3.827000 4.911699 4.279265 13 C 3.796145 4.326089 3.840117 4.714571 5.408417 14 H 3.932562 4.745924 4.533816 5.497575 5.802085 15 H 4.489084 4.815629 4.122080 4.851878 5.873081 16 H 4.418571 4.910787 4.347217 5.148414 5.983259 17 O 5.384320 5.289562 4.237367 4.595705 6.245509 18 C 6.606974 6.101645 4.769571 4.667970 6.895689 19 H 7.365501 6.893749 5.579034 5.462626 7.684572 20 H 6.968809 6.570600 5.285747 5.277936 7.409742 21 H 6.754780 6.040951 4.661382 4.322713 6.704041 22 H 4.675541 3.903490 2.540094 2.331787 4.586945 11 12 13 14 15 11 H 0.000000 12 H 2.459309 0.000000 13 C 4.639764 2.649294 0.000000 14 H 4.581329 2.278172 1.090988 0.000000 15 H 5.388749 3.554705 1.092364 1.764944 0.000000 16 H 5.250764 3.243515 1.089496 1.777576 1.748353 17 O 6.391527 5.009433 2.837687 3.864608 2.797323 18 C 7.687991 6.678391 4.452513 5.488357 3.885168 19 H 8.435977 7.344374 5.063119 6.093769 4.582315 20 H 8.037489 6.842431 4.450093 5.385233 3.662355 21 H 7.833627 7.141970 5.147267 6.189860 4.593033 22 H 5.739436 5.363522 3.942148 4.923682 3.619025 16 17 18 19 20 16 H 0.000000 17 O 2.274750 0.000000 18 C 4.316627 2.393778 0.000000 19 H 4.707181 2.565418 1.088155 0.000000 20 H 4.424110 2.889171 1.093286 1.765862 0.000000 21 H 5.141757 3.260714 1.091848 1.780857 1.768775 22 H 4.264798 3.136098 2.468297 3.420192 2.965994 21 22 21 H 0.000000 22 H 2.193640 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3365606 0.7449497 0.5970173 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.4435990870 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.15D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.53D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.007109 0.004286 0.006921 Rot= 0.999998 -0.001444 -0.000650 -0.001068 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.721835221 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004209054 0.001236938 0.005117018 2 7 0.008652660 -0.003842517 -0.010612000 3 6 -0.007594052 0.006294195 0.009142372 4 6 0.003243161 -0.003629501 -0.003701238 5 6 -0.000002183 0.000014443 0.000012761 6 6 0.000020966 0.000019351 0.000003934 7 6 -0.000026284 -0.000007446 -0.000043050 8 6 -0.000032507 0.000013119 0.000089125 9 1 -0.000002951 0.000003208 0.000000608 10 1 0.000004347 0.000002450 0.000004974 11 1 -0.000003795 -0.000005970 0.000002826 12 1 0.000003972 -0.000004360 -0.000002485 13 6 -0.000000316 0.000038610 -0.000039086 14 1 0.000010865 0.000003081 0.000015660 15 1 0.000003956 0.000017093 0.000025396 16 1 -0.000006980 -0.000023381 -0.000009815 17 8 -0.000019476 -0.000049577 0.000028396 18 6 0.000039626 0.000043051 -0.000130171 19 1 -0.000037907 -0.000014344 0.000041272 20 1 -0.000030268 -0.000013139 0.000012394 21 1 0.000020293 0.000000740 0.000072851 22 1 -0.000034074 -0.000096044 -0.000031742 ------------------------------------------------------------------- Cartesian Forces: Max 0.010612000 RMS 0.002657186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006010625 RMS 0.000886457 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 38 out of 41 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 4 5 DE= -7.41D-06 DEPred=-1.08D-05 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 2.8660D+00 7.8843D-01 Trust test= 6.87D-01 RLast= 2.63D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00032 0.00170 0.00542 0.01661 0.01810 Eigenvalues --- 0.01918 0.02071 0.02177 0.02223 0.02280 Eigenvalues --- 0.02459 0.02465 0.02676 0.04590 0.05751 Eigenvalues --- 0.06009 0.06168 0.06748 0.11753 0.12168 Eigenvalues --- 0.13820 0.14090 0.14544 0.15003 0.15380 Eigenvalues --- 0.15751 0.15866 0.15975 0.16396 0.19964 Eigenvalues --- 0.20420 0.21469 0.22225 0.22743 0.23498 Eigenvalues --- 0.25110 0.28114 0.31179 0.32674 0.33206 Eigenvalues --- 0.34129 0.34248 0.34609 0.34680 0.35126 Eigenvalues --- 0.35468 0.35570 0.35627 0.36279 0.37686 Eigenvalues --- 0.38858 0.43249 0.44493 0.46337 0.46805 Eigenvalues --- 0.47864 0.48182 0.60133 0.881311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.67741831D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76771 0.22833 0.00395 Iteration 1 RMS(Cart)= 0.00862044 RMS(Int)= 0.00009430 Iteration 2 RMS(Cart)= 0.00009875 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60190 0.00016 0.00019 0.00012 0.00031 2.60222 R2 2.29704 -0.00005 -0.00003 -0.00004 -0.00007 2.29698 R3 2.87155 0.00000 0.00006 0.00004 0.00010 2.87165 R4 2.68917 0.00011 0.00027 0.00005 0.00032 2.68948 R5 1.90603 0.00011 0.00007 0.00009 0.00016 1.90618 R6 2.65821 0.00003 0.00007 0.00002 0.00009 2.65830 R7 2.64756 0.00001 0.00006 0.00002 0.00008 2.64764 R8 2.64622 0.00002 0.00005 0.00002 0.00007 2.64629 R9 2.84609 0.00003 0.00007 0.00003 0.00010 2.84619 R10 2.62027 0.00002 -0.00002 -0.00001 -0.00002 2.62025 R11 2.04910 -0.00000 -0.00001 -0.00000 -0.00001 2.04909 R12 2.62698 0.00003 -0.00000 0.00005 0.00004 2.62703 R13 2.04688 -0.00000 -0.00000 -0.00000 -0.00001 2.04688 R14 2.61556 -0.00003 -0.00004 -0.00004 -0.00008 2.61547 R15 2.04691 0.00000 0.00001 -0.00000 0.00001 2.04692 R16 2.05027 0.00000 -0.00001 0.00000 -0.00000 2.05027 R17 2.06167 0.00001 0.00002 -0.00001 0.00001 2.06168 R18 2.06427 -0.00003 -0.00003 0.00001 -0.00002 2.06425 R19 2.05885 -0.00001 -0.00006 -0.00003 -0.00010 2.05875 R20 2.05631 0.00002 0.00025 0.00002 0.00026 2.05658 R21 2.06601 -0.00002 -0.00019 -0.00006 -0.00026 2.06575 R22 2.06329 0.00001 -0.00014 0.00004 -0.00010 2.06320 A1 2.16577 0.00000 0.00012 -0.00001 0.00012 2.16589 A2 1.99225 -0.00004 0.00051 -0.00019 0.00032 1.99257 A3 2.12482 0.00004 -0.00067 0.00018 -0.00048 2.12434 A4 2.28748 0.00022 0.00041 0.00025 0.00066 2.28813 A5 2.00268 0.00028 -0.00018 -0.00013 -0.00030 2.00239 A6 1.98512 -0.00013 -0.00003 -0.00014 -0.00017 1.98495 A7 2.18407 0.00003 0.00019 -0.00001 0.00018 2.18425 A8 2.00575 -0.00003 -0.00022 -0.00006 -0.00028 2.00547 A9 2.09287 0.00006 0.00000 0.00004 0.00004 2.09291 A10 2.04311 -0.00005 -0.00006 -0.00001 -0.00007 2.04304 A11 2.16985 0.00009 0.00018 -0.00002 0.00016 2.17002 A12 2.06573 -0.00003 -0.00013 0.00006 -0.00007 2.06567 A13 2.14628 -0.00000 0.00006 -0.00002 0.00004 2.14632 A14 2.05652 0.00001 -0.00006 0.00003 -0.00003 2.05649 A15 2.08006 -0.00001 0.00001 -0.00001 -0.00000 2.08005 A16 2.08085 0.00000 -0.00003 0.00002 -0.00001 2.08084 A17 2.09694 0.00000 0.00003 0.00005 0.00008 2.09702 A18 2.10526 -0.00001 -0.00000 -0.00006 -0.00007 2.10519 A19 2.08056 0.00002 0.00003 0.00001 0.00004 2.08060 A20 2.10874 -0.00001 0.00001 -0.00008 -0.00007 2.10866 A21 2.09369 -0.00001 -0.00004 0.00007 0.00003 2.09372 A22 2.12202 -0.00004 -0.00000 -0.00003 -0.00003 2.12199 A23 2.07190 0.00001 0.00004 -0.00002 0.00002 2.07192 A24 2.08904 0.00003 -0.00004 0.00005 0.00001 2.08905 A25 1.91445 -0.00002 -0.00006 0.00004 -0.00003 1.91442 A26 1.94247 0.00001 0.00000 -0.00010 -0.00010 1.94237 A27 1.95673 -0.00000 -0.00001 -0.00008 -0.00009 1.95664 A28 1.88274 0.00001 0.00005 0.00007 0.00011 1.88285 A29 1.90622 0.00001 0.00015 0.00008 0.00023 1.90645 A30 1.85897 -0.00001 -0.00012 0.00001 -0.00011 1.85886 A31 1.89681 0.00000 -0.00013 -0.00004 -0.00017 1.89664 A32 1.90074 0.00007 -0.00065 0.00048 -0.00017 1.90056 A33 1.97914 -0.00013 0.00099 -0.00062 0.00037 1.97951 A34 1.88657 0.00002 -0.00080 0.00033 -0.00046 1.88611 A35 1.91205 0.00001 -0.00019 -0.00018 -0.00036 1.91168 A36 1.88646 0.00003 0.00069 0.00008 0.00077 1.88722 D1 -0.26770 0.00166 0.00224 0.00020 0.00244 -0.26526 D2 3.01932 -0.00168 0.00033 0.00039 0.00072 3.02004 D3 2.90184 0.00171 0.00332 0.00087 0.00419 2.90603 D4 -0.09433 -0.00162 0.00140 0.00106 0.00246 -0.09187 D5 2.58342 -0.00008 -0.02528 -0.00061 -0.02590 2.55753 D6 -1.64839 -0.00002 -0.02667 0.00003 -0.02664 -1.67503 D7 0.45261 -0.00001 -0.02561 0.00006 -0.02555 0.42706 D8 -0.53095 -0.00003 -0.02426 0.00005 -0.02421 -0.55516 D9 1.52042 0.00004 -0.02564 0.00069 -0.02495 1.49546 D10 -2.66176 0.00004 -0.02459 0.00072 -0.02387 -2.68563 D11 -0.47124 -0.00601 -0.00000 0.00000 -0.00000 -0.47124 D12 2.63631 -0.00400 -0.00071 -0.00109 -0.00180 2.63451 D13 2.52608 -0.00268 0.00189 -0.00019 0.00170 2.52778 D14 -0.64955 -0.00067 0.00118 -0.00128 -0.00010 -0.64966 D15 3.07889 0.00119 -0.00043 -0.00048 -0.00092 3.07798 D16 -0.16627 0.00125 -0.00047 -0.00018 -0.00065 -0.16692 D17 -0.02708 -0.00091 0.00032 0.00066 0.00097 -0.02611 D18 3.01094 -0.00085 0.00028 0.00096 0.00124 3.01218 D19 -3.10479 -0.00096 0.00032 0.00030 0.00062 -3.10418 D20 0.01373 -0.00111 0.00032 0.00052 0.00084 0.01458 D21 0.00468 0.00093 -0.00035 -0.00073 -0.00108 0.00360 D22 3.12321 0.00079 -0.00035 -0.00050 -0.00085 3.12235 D23 0.01994 0.00038 -0.00011 -0.00023 -0.00034 0.01959 D24 3.13378 0.00023 -0.00011 -0.00014 -0.00025 3.13353 D25 -3.02448 0.00031 -0.00010 -0.00051 -0.00061 -3.02508 D26 0.08937 0.00017 -0.00009 -0.00043 -0.00052 0.08885 D27 -2.76737 -0.00004 -0.00197 -0.00168 -0.00365 -2.77103 D28 -0.68525 -0.00004 -0.00195 -0.00164 -0.00359 -0.68884 D29 1.39492 -0.00004 -0.00211 -0.00175 -0.00386 1.39106 D30 0.26941 0.00002 -0.00201 -0.00138 -0.00338 0.26602 D31 2.35154 0.00003 -0.00199 -0.00133 -0.00332 2.34821 D32 -1.85148 0.00002 -0.00214 -0.00145 -0.00359 -1.85507 D33 0.01038 0.00018 -0.00007 -0.00016 -0.00022 0.01016 D34 3.13446 -0.00007 -0.00004 0.00003 -0.00001 3.13445 D35 -3.10311 0.00033 -0.00007 -0.00024 -0.00031 -3.10342 D36 0.02097 0.00008 -0.00004 -0.00005 -0.00010 0.02088 D37 -0.03340 -0.00020 0.00004 0.00011 0.00015 -0.03325 D38 3.12940 -0.00030 0.00015 0.00028 0.00043 3.12983 D39 3.12579 0.00005 0.00002 -0.00008 -0.00007 3.12572 D40 0.00540 -0.00005 0.00012 0.00009 0.00021 0.00561 D41 0.02630 -0.00035 0.00016 0.00033 0.00050 0.02680 D42 -3.09201 -0.00020 0.00016 0.00011 0.00027 -3.09174 D43 -3.13632 -0.00025 0.00006 0.00016 0.00022 -3.13610 D44 0.02856 -0.00011 0.00006 -0.00007 -0.00001 0.02856 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.040546 0.001800 NO RMS Displacement 0.008621 0.001200 NO Predicted change in Energy=-1.310091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492180 0.397710 0.377780 2 7 0 0.184688 -0.547076 1.116325 3 6 0 1.308779 -0.429271 1.981241 4 6 0 2.305748 0.558330 1.883592 5 6 0 3.296446 0.563424 2.873285 6 6 0 3.337785 -0.362586 3.904494 7 6 0 2.365383 -1.354175 3.965634 8 6 0 1.356165 -1.369795 3.018624 9 1 0 0.567379 -2.111689 3.085983 10 1 0 2.379268 -2.097175 4.753699 11 1 0 4.129515 -0.320065 4.642459 12 1 0 4.075469 1.314659 2.805831 13 6 0 2.444352 1.514082 0.727834 14 1 0 3.462612 1.904267 0.693630 15 1 0 2.243451 1.017212 -0.224002 16 1 0 1.743639 2.345415 0.796965 17 8 0 -0.387084 1.597032 0.545224 18 6 0 -1.434798 -0.184093 -0.662506 19 1 0 -2.295526 0.474725 -0.759933 20 1 0 -0.921348 -0.215918 -1.627045 21 1 0 -1.773497 -1.194353 -0.424434 22 1 0 -0.089156 -1.500660 0.934174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377033 0.000000 3 C 2.549204 1.423214 0.000000 4 C 3.181458 2.511875 1.406712 0.000000 5 C 4.539680 3.742079 2.394161 1.400357 0.000000 6 C 5.261596 4.213068 2.796464 2.448924 1.386577 7 C 4.909936 3.677690 2.430982 2.827743 2.395264 8 C 3.676209 2.380750 1.401069 2.430570 2.742836 9 H 3.841109 2.544410 2.144915 3.405389 3.827437 10 H 5.798132 4.522110 3.407987 3.910834 3.384665 11 H 6.329515 5.295924 3.879505 3.421849 2.145818 12 H 5.253537 4.632349 3.372805 2.134120 1.084334 13 C 3.161020 3.083079 2.576272 1.506138 2.496553 14 H 4.243802 4.114916 3.426709 2.136794 2.564442 15 H 2.868729 2.912383 2.798039 2.157871 3.302712 16 H 2.994689 3.301336 3.048031 2.165732 3.146077 17 O 1.215507 2.291349 3.007325 3.181427 4.478460 18 C 1.519611 2.432844 3.817948 4.585356 5.953593 19 H 2.133630 3.273512 4.617603 5.307253 6.669204 20 H 2.140104 2.976417 4.247200 4.830960 6.216922 21 H 2.195446 2.574373 3.984099 5.003911 6.298337 22 H 2.018864 1.008709 2.049011 3.297939 4.413944 6 7 8 9 10 6 C 0.000000 7 C 1.390162 0.000000 8 C 2.392917 1.384049 0.000000 9 H 3.377050 2.140194 1.084955 0.000000 10 H 2.156085 1.083185 2.141566 2.462606 0.000000 11 H 1.083161 2.153981 3.380863 4.280344 2.496769 12 H 2.136443 3.375235 3.827034 4.911725 4.279240 13 C 3.796218 4.326255 3.840393 4.714882 5.408604 14 H 3.932410 4.746300 4.534556 5.498512 5.802528 15 H 4.488417 4.815744 4.123070 4.853374 5.873275 16 H 4.419423 4.910600 4.346112 5.146743 5.983007 17 O 5.385113 5.290076 4.237770 4.595767 6.245889 18 C 6.608093 6.101651 4.769286 4.666424 6.895089 19 H 7.361532 6.884761 5.569075 5.447645 7.672581 20 H 6.982810 6.586067 5.301013 5.293665 7.426108 21 H 6.749567 6.035608 4.656202 4.317897 6.698776 22 H 4.675675 3.903328 2.539884 2.331240 4.586689 11 12 13 14 15 11 H 0.000000 12 H 2.459359 0.000000 13 C 4.639845 2.649224 0.000000 14 H 4.581011 2.276977 1.090994 0.000000 15 H 5.387763 3.553119 1.092352 1.765013 0.000000 16 H 5.252143 3.245832 1.089445 1.777683 1.748230 17 O 6.392360 5.010435 2.838530 3.864787 2.801360 18 C 7.689130 6.681217 4.456977 5.494085 3.894218 19 H 8.432003 7.349132 5.075446 6.108403 4.602589 20 H 8.051629 6.852826 4.457161 5.394425 3.674927 21 H 7.828367 7.137237 5.143305 6.186142 4.589887 22 H 5.739544 5.364068 3.943338 4.926099 3.622445 16 17 18 19 20 16 H 0.000000 17 O 2.272319 0.000000 18 C 4.316356 2.393475 0.000000 19 H 4.715747 2.570051 1.088295 0.000000 20 H 4.420227 2.879406 1.093150 1.765570 0.000000 21 H 5.137316 3.264079 1.091798 1.780700 1.769115 22 H 4.262659 3.136199 2.468499 3.411775 2.983781 21 22 21 H 0.000000 22 H 2.185553 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3357959 0.7448047 0.5967595 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.3907242489 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.15D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.52D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.001918 -0.000958 -0.001925 Rot= 1.000000 0.000342 0.000161 0.000271 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.721836396 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004160438 0.001114919 0.005260499 2 7 0.008646518 -0.003909022 -0.010717618 3 6 -0.007734236 0.006439587 0.009163597 4 6 0.003246781 -0.003651893 -0.003705409 5 6 -0.000003827 0.000007092 -0.000008572 6 6 0.000000072 -0.000002515 0.000000329 7 6 0.000000754 0.000001637 -0.000003638 8 6 0.000003426 -0.000005395 0.000009926 9 1 0.000000346 0.000002272 -0.000002818 10 1 0.000001708 0.000000983 0.000001640 11 1 -0.000000236 -0.000000277 0.000000331 12 1 0.000000575 -0.000001171 0.000000858 13 6 0.000002884 0.000006789 -0.000001807 14 1 -0.000002075 -0.000002492 0.000000644 15 1 -0.000003863 -0.000003180 -0.000000702 16 1 0.000000222 -0.000000914 0.000000256 17 8 -0.000003260 0.000006516 0.000000388 18 6 0.000000932 0.000005579 0.000000499 19 1 0.000002242 -0.000000187 -0.000000716 20 1 -0.000000925 -0.000003681 -0.000000212 21 1 -0.000000591 -0.000003976 0.000000225 22 1 0.000002994 -0.000000673 0.000002302 ------------------------------------------------------------------- Cartesian Forces: Max 0.010717618 RMS 0.002679897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006017862 RMS 0.000886819 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 38 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.18D-06 DEPred=-1.31D-06 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 2.8660D+00 1.8821D-01 Trust test= 8.97D-01 RLast= 6.27D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00035 0.00172 0.00554 0.01666 0.01800 Eigenvalues --- 0.01916 0.02071 0.02171 0.02222 0.02280 Eigenvalues --- 0.02457 0.02464 0.02676 0.04612 0.05752 Eigenvalues --- 0.05998 0.06163 0.06739 0.11770 0.12167 Eigenvalues --- 0.13774 0.14085 0.14536 0.15003 0.15383 Eigenvalues --- 0.15752 0.15869 0.15971 0.16390 0.19888 Eigenvalues --- 0.20419 0.21457 0.22220 0.22747 0.23520 Eigenvalues --- 0.25115 0.28139 0.31168 0.32674 0.33210 Eigenvalues --- 0.34133 0.34251 0.34597 0.34680 0.35126 Eigenvalues --- 0.35468 0.35569 0.35627 0.36280 0.37693 Eigenvalues --- 0.38967 0.43291 0.44507 0.46346 0.46806 Eigenvalues --- 0.47847 0.48180 0.61320 0.881401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.15593315D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01084 0.03034 -0.04068 -0.00050 Iteration 1 RMS(Cart)= 0.00136067 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60222 -0.00001 -0.00003 0.00004 0.00001 2.60222 R2 2.29698 0.00001 0.00000 -0.00000 0.00000 2.29698 R3 2.87165 -0.00000 -0.00001 0.00001 -0.00000 2.87164 R4 2.68948 0.00000 -0.00004 0.00004 -0.00001 2.68948 R5 1.90618 -0.00000 -0.00001 0.00002 0.00001 1.90619 R6 2.65830 -0.00002 -0.00001 -0.00001 -0.00002 2.65828 R7 2.64764 -0.00001 -0.00001 0.00002 0.00001 2.64765 R8 2.64629 -0.00000 -0.00001 -0.00001 -0.00001 2.64628 R9 2.84619 0.00000 -0.00001 0.00001 0.00000 2.84619 R10 2.62025 0.00002 0.00000 0.00000 0.00000 2.62025 R11 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R12 2.62703 0.00002 0.00000 -0.00000 0.00000 2.62703 R13 2.04688 -0.00000 0.00000 -0.00000 0.00000 2.04688 R14 2.61547 -0.00001 0.00001 -0.00001 -0.00001 2.61547 R15 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R16 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R17 2.06168 -0.00000 -0.00000 -0.00000 -0.00001 2.06167 R18 2.06425 0.00000 0.00001 -0.00000 0.00000 2.06425 R19 2.05875 -0.00000 0.00001 -0.00001 0.00000 2.05876 R20 2.05658 -0.00000 -0.00004 -0.00000 -0.00004 2.05654 R21 2.06575 0.00000 0.00003 -0.00000 0.00003 2.06578 R22 2.06320 0.00000 0.00002 0.00001 0.00003 2.06323 A1 2.16589 0.00000 -0.00002 0.00001 -0.00001 2.16587 A2 1.99257 -0.00000 -0.00009 -0.00002 -0.00010 1.99247 A3 2.12434 -0.00000 0.00011 0.00001 0.00012 2.12446 A4 2.28813 0.00012 -0.00007 0.00006 -0.00001 2.28813 A5 2.00239 0.00034 0.00003 -0.00001 0.00001 2.00240 A6 1.98495 -0.00010 0.00000 -0.00003 -0.00003 1.98492 A7 2.18425 0.00000 -0.00003 0.00003 -0.00000 2.18425 A8 2.00547 -0.00000 0.00003 -0.00001 0.00002 2.00550 A9 2.09291 0.00006 -0.00000 -0.00002 -0.00002 2.09290 A10 2.04304 -0.00004 0.00001 0.00002 0.00003 2.04307 A11 2.17002 0.00005 -0.00003 -0.00001 -0.00004 2.16997 A12 2.06567 -0.00000 0.00002 -0.00001 0.00002 2.06568 A13 2.14632 -0.00001 -0.00001 -0.00001 -0.00002 2.14630 A14 2.05649 0.00001 0.00001 0.00001 0.00002 2.05651 A15 2.08005 -0.00001 -0.00000 -0.00000 -0.00001 2.08005 A16 2.08084 0.00000 0.00000 -0.00000 0.00000 2.08084 A17 2.09702 -0.00000 -0.00000 0.00001 0.00001 2.09702 A18 2.10519 -0.00001 -0.00000 -0.00001 -0.00001 2.10519 A19 2.08060 0.00000 -0.00001 0.00001 0.00000 2.08061 A20 2.10866 0.00000 -0.00000 -0.00001 -0.00002 2.10865 A21 2.09372 -0.00000 0.00001 0.00000 0.00001 2.09373 A22 2.12199 -0.00004 0.00000 -0.00000 -0.00000 2.12199 A23 2.07192 0.00001 -0.00001 -0.00002 -0.00003 2.07189 A24 2.08905 0.00003 0.00001 0.00002 0.00003 2.08908 A25 1.91442 -0.00000 0.00001 -0.00001 -0.00000 1.91441 A26 1.94237 -0.00000 -0.00000 -0.00001 -0.00002 1.94236 A27 1.95664 0.00000 -0.00000 -0.00001 -0.00001 1.95664 A28 1.88285 0.00000 -0.00001 0.00003 0.00002 1.88287 A29 1.90645 0.00000 -0.00002 0.00002 0.00000 1.90645 A30 1.85886 0.00000 0.00002 -0.00001 0.00000 1.85887 A31 1.89664 -0.00000 0.00002 -0.00000 0.00002 1.89665 A32 1.90056 0.00000 0.00011 0.00005 0.00016 1.90073 A33 1.97951 0.00000 -0.00017 -0.00006 -0.00023 1.97928 A34 1.88611 -0.00000 0.00014 0.00001 0.00015 1.88626 A35 1.91168 0.00000 0.00003 0.00000 0.00003 1.91172 A36 1.88722 -0.00000 -0.00011 0.00000 -0.00011 1.88711 D1 -0.26526 0.00165 -0.00037 0.00006 -0.00031 -0.26557 D2 3.02004 -0.00166 -0.00004 -0.00006 -0.00010 3.01994 D3 2.90603 0.00165 -0.00054 0.00008 -0.00046 2.90556 D4 -0.09187 -0.00166 -0.00021 -0.00004 -0.00025 -0.09211 D5 2.55753 0.00000 0.00417 -0.00004 0.00414 2.56166 D6 -1.67503 0.00000 0.00441 0.00000 0.00441 -1.67062 D7 0.42706 0.00000 0.00423 0.00001 0.00424 0.43130 D8 -0.55516 0.00000 0.00401 -0.00002 0.00399 -0.55117 D9 1.49546 0.00000 0.00424 0.00002 0.00427 1.49973 D10 -2.68563 -0.00000 0.00407 0.00002 0.00409 -2.68154 D11 -0.47124 -0.00602 0.00000 0.00000 -0.00000 -0.47124 D12 2.63451 -0.00396 0.00010 -0.00008 0.00003 2.63453 D13 2.52778 -0.00271 -0.00033 0.00011 -0.00021 2.52757 D14 -0.64966 -0.00065 -0.00022 0.00004 -0.00019 -0.64984 D15 3.07798 0.00122 0.00007 -0.00001 0.00005 3.07803 D16 -0.16692 0.00127 0.00008 0.00002 0.00009 -0.16682 D17 -0.02611 -0.00093 -0.00004 0.00006 0.00002 -0.02608 D18 3.01218 -0.00088 -0.00003 0.00009 0.00006 3.01225 D19 -3.10418 -0.00099 -0.00005 -0.00001 -0.00006 -3.10424 D20 0.01458 -0.00113 -0.00005 0.00001 -0.00004 0.01454 D21 0.00360 0.00095 0.00005 -0.00008 -0.00003 0.00357 D22 3.12235 0.00081 0.00005 -0.00006 -0.00001 3.12235 D23 0.01959 0.00038 0.00001 -0.00001 0.00000 0.01960 D24 3.13353 0.00023 0.00002 -0.00003 -0.00001 3.13351 D25 -3.02508 0.00033 0.00001 -0.00004 -0.00003 -3.02511 D26 0.08885 0.00018 0.00001 -0.00006 -0.00005 0.08880 D27 -2.77103 -0.00002 0.00031 0.00003 0.00034 -2.77069 D28 -0.68884 -0.00002 0.00031 0.00005 0.00036 -0.68848 D29 1.39106 -0.00003 0.00033 0.00001 0.00035 1.39141 D30 0.26602 0.00003 0.00032 0.00006 0.00038 0.26641 D31 2.34821 0.00003 0.00032 0.00008 0.00040 2.34861 D32 -1.85507 0.00003 0.00034 0.00005 0.00039 -1.85468 D33 0.01016 0.00019 0.00001 -0.00003 -0.00002 0.01013 D34 3.13445 -0.00007 0.00001 -0.00001 -0.00000 3.13445 D35 -3.10342 0.00034 0.00001 -0.00001 -0.00000 -3.10343 D36 0.02088 0.00008 0.00001 0.00001 0.00002 0.02089 D37 -0.03325 -0.00021 -0.00001 0.00002 0.00001 -0.03324 D38 3.12983 -0.00031 -0.00002 0.00005 0.00003 3.12985 D39 3.12572 0.00006 -0.00000 -0.00000 -0.00001 3.12571 D40 0.00561 -0.00005 -0.00002 0.00002 0.00001 0.00562 D41 0.02680 -0.00036 -0.00002 0.00003 0.00001 0.02681 D42 -3.09174 -0.00022 -0.00003 0.00002 -0.00001 -3.09175 D43 -3.13610 -0.00026 -0.00001 0.00001 0.00000 -3.13609 D44 0.02856 -0.00011 -0.00001 -0.00001 -0.00002 0.02853 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.007152 0.001800 NO RMS Displacement 0.001361 0.001200 NO Predicted change in Energy=-2.334883D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492417 0.397788 0.378064 2 7 0 0.184576 -0.547049 1.116438 3 6 0 1.308725 -0.429269 1.981277 4 6 0 2.305603 0.558413 1.883667 5 6 0 3.296433 0.563455 2.873218 6 6 0 3.337980 -0.362713 3.904278 7 6 0 2.365653 -1.354376 3.965407 8 6 0 1.356308 -1.369933 3.018535 9 1 0 0.567576 -2.111883 3.085866 10 1 0 2.379701 -2.097476 4.753376 11 1 0 4.129799 -0.320250 4.642150 12 1 0 4.075397 1.314751 2.805776 13 6 0 2.443919 1.514366 0.728038 14 1 0 3.462231 1.904377 0.693511 15 1 0 2.242539 1.017703 -0.223806 16 1 0 1.743378 2.345808 0.797615 17 8 0 -0.387616 1.597086 0.545874 18 6 0 -1.434557 -0.184086 -0.662610 19 1 0 -2.293481 0.476582 -0.763122 20 1 0 -0.919474 -0.219702 -1.626161 21 1 0 -1.776111 -1.192940 -0.422587 22 1 0 -0.089072 -1.500651 0.934050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377037 0.000000 3 C 2.549200 1.423211 0.000000 4 C 3.181439 2.511861 1.406702 0.000000 5 C 4.539671 3.742078 2.394168 1.400350 0.000000 6 C 5.261604 4.213074 2.796469 2.448906 1.386578 7 C 4.909956 3.677703 2.430986 2.827722 2.395267 8 C 3.676235 2.380771 1.401077 2.430556 2.742843 9 H 3.841123 2.544414 2.144904 3.405364 3.827442 10 H 5.798168 4.522137 3.407997 3.910814 3.384664 11 H 6.329525 5.295930 3.879510 3.421837 2.145823 12 H 5.253526 4.632349 3.372815 2.134128 1.084334 13 C 3.160901 3.083004 2.576235 1.506139 2.496559 14 H 4.243649 4.114776 3.426636 2.136792 2.564505 15 H 2.868192 2.912029 2.797879 2.157862 3.302815 16 H 2.994926 3.301535 3.048119 2.165730 3.145932 17 O 1.215507 2.291344 3.007335 3.181503 4.478519 18 C 1.519609 2.432765 3.817833 4.585154 5.953416 19 H 2.133623 3.274344 4.618244 5.306954 6.669157 20 H 2.140231 2.974546 4.245279 4.829646 6.215433 21 H 2.195297 2.574891 3.984716 5.004641 6.299043 22 H 2.018880 1.008715 2.048995 3.297876 4.413904 6 7 8 9 10 6 C 0.000000 7 C 1.390163 0.000000 8 C 2.392917 1.384046 0.000000 9 H 3.377060 2.140208 1.084953 0.000000 10 H 2.156077 1.083185 2.141571 2.462640 0.000000 11 H 1.083161 2.153976 3.380860 4.280351 2.496748 12 H 2.136440 3.375235 3.827040 4.911729 4.279232 13 C 3.796218 4.326241 3.840371 4.714838 5.408593 14 H 3.932450 4.746289 4.534507 5.498431 5.802518 15 H 4.488498 4.815747 4.122982 4.853220 5.873287 16 H 4.419298 4.910549 4.346152 5.146806 5.982953 17 O 5.385141 5.290068 4.237749 4.595694 6.245871 18 C 6.607986 6.101616 4.769276 4.666478 6.895110 19 H 7.362227 6.886140 5.570593 5.449817 7.674383 20 H 6.980839 6.583705 5.298623 5.291017 7.423549 21 H 6.750182 6.036121 4.656683 4.318167 6.699220 22 H 4.675665 3.903357 2.539939 2.331331 4.586752 11 12 13 14 15 11 H 0.000000 12 H 2.459361 0.000000 13 C 4.639858 2.649258 0.000000 14 H 4.581088 2.277125 1.090991 0.000000 15 H 5.387894 3.553305 1.092353 1.765024 0.000000 16 H 5.251983 3.245629 1.089447 1.777682 1.748235 17 O 6.392393 5.010525 2.838594 3.864912 2.801037 18 C 7.689024 6.681004 4.456592 5.493567 3.893313 19 H 8.432701 7.348617 5.073806 6.106439 4.599908 20 H 8.049658 6.851668 4.456641 5.393693 3.673703 21 H 7.828980 7.137996 5.144131 6.187024 4.590861 22 H 5.739532 5.364015 3.943198 4.925833 3.622037 16 17 18 19 20 16 H 0.000000 17 O 2.272684 0.000000 18 C 4.316468 2.393553 0.000000 19 H 4.714460 2.569304 1.088272 0.000000 20 H 4.421234 2.881202 1.093164 1.765657 0.000000 21 H 5.137940 3.263446 1.091813 1.780714 1.769069 22 H 4.262831 3.136205 2.468400 3.413102 2.980784 21 22 21 H 0.000000 22 H 2.186607 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3358259 0.7448061 0.5967796 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.3929147147 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.15D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.52D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000239 0.000176 0.000202 Rot= 1.000000 -0.000056 -0.000022 -0.000042 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.721836420 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004156694 0.001121831 0.005251033 2 7 0.008647717 -0.003910944 -0.010709345 3 6 -0.007731498 0.006429861 0.009175135 4 6 0.003242691 -0.003642560 -0.003714468 5 6 -0.000000867 0.000002129 -0.000003334 6 6 -0.000000036 -0.000000434 0.000000636 7 6 0.000001078 0.000001449 -0.000001254 8 6 -0.000000032 -0.000002577 0.000001330 9 1 0.000000630 0.000000430 -0.000000194 10 1 0.000000850 0.000000424 0.000000510 11 1 0.000000257 0.000000093 -0.000000202 12 1 -0.000000040 0.000000172 -0.000000315 13 6 -0.000000018 0.000000175 -0.000002323 14 1 -0.000000716 -0.000000107 -0.000000222 15 1 -0.000000502 0.000000352 0.000000058 16 1 -0.000001262 0.000000101 -0.000000306 17 8 -0.000000624 0.000001266 0.000001147 18 6 0.000002569 0.000001361 -0.000001965 19 1 -0.000001788 -0.000000932 0.000001419 20 1 -0.000001682 -0.000001176 0.000001402 21 1 -0.000000480 -0.000000990 0.000001727 22 1 0.000000451 0.000000076 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.010709345 RMS 0.002679217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006014609 RMS 0.000886337 Search for a local minimum. Step number 7 out of a maximum of 112 on scan point 38 out of 41 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 4 5 6 7 DE= -2.41D-08 DEPred=-2.33D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.03D-02 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 0 0 Eigenvalues --- 0.00034 0.00172 0.00548 0.01663 0.01789 Eigenvalues --- 0.01916 0.02071 0.02159 0.02217 0.02280 Eigenvalues --- 0.02456 0.02466 0.02672 0.04630 0.05758 Eigenvalues --- 0.05981 0.06147 0.06734 0.11776 0.12162 Eigenvalues --- 0.13696 0.14072 0.14511 0.15005 0.15373 Eigenvalues --- 0.15746 0.15866 0.15965 0.16362 0.19828 Eigenvalues --- 0.20423 0.21430 0.22116 0.22742 0.23488 Eigenvalues --- 0.25102 0.28142 0.31166 0.32666 0.33209 Eigenvalues --- 0.34134 0.34260 0.34576 0.34678 0.35125 Eigenvalues --- 0.35467 0.35567 0.35626 0.36280 0.37663 Eigenvalues --- 0.38865 0.43189 0.44472 0.46296 0.46776 Eigenvalues --- 0.47795 0.48177 0.61586 0.880861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-8.04412074D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.94455 0.05966 -0.00420 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010950 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60222 -0.00000 0.00000 -0.00001 -0.00001 2.60221 R2 2.29698 0.00000 -0.00000 0.00000 0.00000 2.29698 R3 2.87164 -0.00000 0.00000 -0.00000 -0.00000 2.87164 R4 2.68948 -0.00000 0.00000 -0.00000 -0.00000 2.68948 R5 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 R6 2.65828 -0.00002 0.00000 -0.00001 -0.00000 2.65828 R7 2.64765 -0.00002 -0.00000 0.00000 0.00000 2.64765 R8 2.64628 0.00000 0.00000 -0.00001 -0.00001 2.64627 R9 2.84619 0.00000 0.00000 0.00000 0.00000 2.84619 R10 2.62025 0.00002 -0.00000 0.00000 0.00000 2.62026 R11 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R12 2.62703 0.00002 0.00000 -0.00000 -0.00000 2.62703 R13 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R14 2.61547 -0.00000 -0.00000 -0.00000 -0.00000 2.61547 R15 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R16 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R17 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R18 2.06425 -0.00000 -0.00000 0.00000 0.00000 2.06425 R19 2.05876 0.00000 -0.00000 0.00000 0.00000 2.05876 R20 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 R21 2.06578 -0.00000 -0.00000 -0.00000 -0.00001 2.06577 R22 2.06323 0.00000 -0.00000 0.00000 0.00000 2.06323 A1 2.16587 0.00000 0.00000 0.00000 0.00000 2.16587 A2 1.99247 -0.00000 0.00001 -0.00000 0.00000 1.99247 A3 2.12446 0.00000 -0.00001 0.00000 -0.00001 2.12445 A4 2.28813 0.00012 0.00000 0.00000 0.00000 2.28813 A5 2.00240 0.00034 -0.00000 -0.00000 -0.00001 2.00239 A6 1.98492 -0.00009 0.00000 -0.00001 -0.00001 1.98491 A7 2.18425 -0.00001 0.00000 0.00000 0.00001 2.18425 A8 2.00550 0.00000 -0.00000 -0.00000 -0.00001 2.00549 A9 2.09290 0.00007 0.00000 0.00000 0.00000 2.09290 A10 2.04307 -0.00004 -0.00000 0.00001 0.00000 2.04308 A11 2.16997 0.00005 0.00000 -0.00001 -0.00001 2.16997 A12 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 A13 2.14630 -0.00001 0.00000 -0.00000 -0.00000 2.14630 A14 2.05651 0.00001 -0.00000 0.00001 0.00000 2.05651 A15 2.08005 -0.00001 0.00000 -0.00000 -0.00000 2.08005 A16 2.08084 0.00001 -0.00000 0.00000 0.00000 2.08085 A17 2.09702 -0.00000 -0.00000 0.00000 0.00000 2.09703 A18 2.10519 -0.00001 0.00000 -0.00000 -0.00000 2.10518 A19 2.08061 0.00000 -0.00000 0.00000 0.00000 2.08061 A20 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A21 2.09373 -0.00000 -0.00000 0.00000 0.00000 2.09373 A22 2.12199 -0.00004 -0.00000 -0.00000 -0.00000 2.12199 A23 2.07189 0.00001 0.00000 -0.00000 -0.00000 2.07189 A24 2.08908 0.00002 -0.00000 0.00001 0.00001 2.08909 A25 1.91441 -0.00000 0.00000 -0.00000 -0.00000 1.91441 A26 1.94236 0.00000 0.00000 -0.00000 -0.00000 1.94236 A27 1.95664 -0.00000 0.00000 -0.00000 -0.00000 1.95663 A28 1.88287 0.00000 -0.00000 0.00000 0.00000 1.88287 A29 1.90645 0.00000 0.00000 0.00001 0.00001 1.90646 A30 1.85887 -0.00000 -0.00000 -0.00000 -0.00000 1.85886 A31 1.89665 0.00000 -0.00000 -0.00000 -0.00001 1.89665 A32 1.90073 0.00000 -0.00001 0.00002 0.00001 1.90074 A33 1.97928 -0.00000 0.00001 -0.00001 0.00000 1.97928 A34 1.88626 0.00000 -0.00001 0.00001 -0.00000 1.88626 A35 1.91172 -0.00000 -0.00000 -0.00001 -0.00001 1.91170 A36 1.88711 0.00000 0.00001 -0.00000 0.00001 1.88712 D1 -0.26557 0.00165 0.00003 -0.00004 -0.00001 -0.26558 D2 3.01994 -0.00165 0.00001 0.00005 0.00006 3.02000 D3 2.90556 0.00166 0.00004 0.00000 0.00004 2.90561 D4 -0.09211 -0.00165 0.00002 0.00009 0.00011 -0.09200 D5 2.56166 -0.00000 -0.00034 -0.00003 -0.00037 2.56129 D6 -1.67062 -0.00000 -0.00036 -0.00001 -0.00037 -1.67099 D7 0.43130 -0.00000 -0.00034 -0.00001 -0.00035 0.43095 D8 -0.55117 -0.00000 -0.00032 0.00001 -0.00032 -0.55149 D9 1.49973 0.00000 -0.00034 0.00002 -0.00032 1.49941 D10 -2.68154 0.00000 -0.00033 0.00003 -0.00030 -2.68183 D11 -0.47124 -0.00601 0.00000 0.00000 0.00000 -0.47124 D12 2.63453 -0.00396 -0.00001 0.00004 0.00004 2.63457 D13 2.52757 -0.00270 0.00002 -0.00009 -0.00007 2.52750 D14 -0.64984 -0.00065 0.00001 -0.00004 -0.00003 -0.64987 D15 3.07803 0.00122 -0.00001 0.00003 0.00002 3.07805 D16 -0.16682 0.00127 -0.00001 0.00004 0.00003 -0.16680 D17 -0.02608 -0.00093 0.00000 -0.00002 -0.00002 -0.02610 D18 3.01225 -0.00088 0.00000 -0.00001 -0.00001 3.01223 D19 -3.10424 -0.00098 0.00001 -0.00002 -0.00002 -3.10426 D20 0.01454 -0.00113 0.00001 -0.00003 -0.00002 0.01452 D21 0.00357 0.00095 -0.00000 0.00002 0.00002 0.00359 D22 3.12235 0.00081 -0.00000 0.00002 0.00002 3.12236 D23 0.01960 0.00038 -0.00000 0.00001 0.00001 0.01961 D24 3.13351 0.00024 -0.00000 0.00001 0.00001 3.13352 D25 -3.02511 0.00032 -0.00000 0.00000 0.00000 -3.02511 D26 0.08880 0.00018 0.00000 0.00000 0.00000 0.08880 D27 -2.77069 -0.00003 -0.00003 -0.00003 -0.00007 -2.77075 D28 -0.68848 -0.00003 -0.00003 -0.00003 -0.00007 -0.68855 D29 1.39141 -0.00003 -0.00004 -0.00004 -0.00008 1.39133 D30 0.26641 0.00003 -0.00004 -0.00003 -0.00006 0.26634 D31 2.34861 0.00003 -0.00004 -0.00003 -0.00006 2.34855 D32 -1.85468 0.00003 -0.00004 -0.00003 -0.00007 -1.85476 D33 0.01013 0.00019 0.00000 0.00000 0.00000 0.01014 D34 3.13445 -0.00007 0.00000 -0.00000 -0.00000 3.13445 D35 -3.10343 0.00034 -0.00000 0.00001 0.00000 -3.10342 D36 0.02089 0.00008 -0.00000 0.00000 0.00000 0.02089 D37 -0.03324 -0.00021 -0.00000 -0.00000 -0.00000 -0.03324 D38 3.12985 -0.00031 0.00000 -0.00000 -0.00000 3.12985 D39 3.12571 0.00006 0.00000 0.00000 0.00000 3.12572 D40 0.00562 -0.00005 0.00000 0.00000 0.00000 0.00562 D41 0.02681 -0.00036 0.00000 -0.00001 -0.00001 0.02680 D42 -3.09175 -0.00021 0.00000 -0.00001 -0.00001 -3.09176 D43 -3.13609 -0.00026 0.00000 -0.00001 -0.00001 -3.13610 D44 0.02853 -0.00011 0.00000 -0.00001 -0.00001 0.02853 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-1.864957D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.377 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2155 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5196 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4232 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4067 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4011 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4003 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5061 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3866 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3902 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0832 -DE/DX = 0.0 ! ! R14 R(7,8) 1.384 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.085 -DE/DX = 0.0 ! ! R17 R(13,14) 1.091 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0924 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0894 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0883 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0932 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,17) 124.0954 -DE/DX = 0.0 ! ! A2 A(2,1,18) 114.1599 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.7225 -DE/DX = 0.0 ! ! A4 A(1,2,3) 131.0999 -DE/DX = 0.0001 ! ! A5 A(1,2,22) 114.7289 -DE/DX = 0.0003 ! ! A6 A(3,2,22) 113.7275 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 125.148 -DE/DX = 0.0 ! ! A8 A(2,3,8) 114.9065 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.9141 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 117.0595 -DE/DX = 0.0 ! ! A11 A(3,4,13) 124.3303 -DE/DX = 0.0001 ! ! A12 A(5,4,13) 118.3549 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.974 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.8294 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.178 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.2236 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.1506 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.6182 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.21 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.8167 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.9619 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.5811 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.7106 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.6955 -DE/DX = 0.0 ! ! A25 A(4,13,14) 109.6878 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.289 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.107 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.8806 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.2314 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.5052 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.6703 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.9036 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.4042 -DE/DX = 0.0 ! ! A34 A(19,18,20) 108.0747 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.5332 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.1237 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -15.2161 -DE/DX = 0.0017 ! ! D2 D(17,1,2,22) 173.0298 -DE/DX = -0.0017 ! ! D3 D(18,1,2,3) 166.4765 -DE/DX = 0.0017 ! ! D4 D(18,1,2,22) -5.2776 -DE/DX = -0.0017 ! ! D5 D(2,1,18,19) 146.7724 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -95.7195 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 24.7116 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -31.5799 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 85.9283 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -153.6407 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -27.0002 -DE/DX = -0.006 ! ! D12 D(1,2,3,8) 150.9477 -DE/DX = -0.004 ! ! D13 D(22,2,3,4) 144.819 -DE/DX = -0.0027 ! ! D14 D(22,2,3,8) -37.2331 -DE/DX = -0.0006 ! ! D15 D(2,3,4,5) 176.3582 -DE/DX = 0.0012 ! ! D16 D(2,3,4,13) -9.5583 -DE/DX = 0.0013 ! ! D17 D(8,3,4,5) -1.4945 -DE/DX = -0.0009 ! ! D18 D(8,3,4,13) 172.589 -DE/DX = -0.0009 ! ! D19 D(2,3,8,7) -177.8597 -DE/DX = -0.001 ! ! D20 D(2,3,8,9) 0.833 -DE/DX = -0.0011 ! ! D21 D(4,3,8,7) 0.2045 -DE/DX = 0.001 ! ! D22 D(4,3,8,9) 178.8972 -DE/DX = 0.0008 ! ! D23 D(3,4,5,6) 1.123 -DE/DX = 0.0004 ! ! D24 D(3,4,5,12) 179.5372 -DE/DX = 0.0002 ! ! D25 D(13,4,5,6) -173.3263 -DE/DX = 0.0003 ! ! D26 D(13,4,5,12) 5.0879 -DE/DX = 0.0002 ! ! D27 D(3,4,13,14) -158.7486 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -39.447 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 79.7218 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 15.264 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 134.5655 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -106.2656 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.5806 -DE/DX = 0.0002 ! ! D34 D(4,5,6,11) 179.5908 -DE/DX = -0.0001 ! ! D35 D(12,5,6,7) -177.8132 -DE/DX = 0.0003 ! ! D36 D(12,5,6,11) 1.197 -DE/DX = 0.0001 ! ! D37 D(5,6,7,8) -1.9044 -DE/DX = -0.0002 ! ! D38 D(5,6,7,10) 179.3273 -DE/DX = -0.0003 ! ! D39 D(11,6,7,8) 179.0902 -DE/DX = 0.0001 ! ! D40 D(11,6,7,10) 0.3219 -DE/DX = -0.0001 ! ! D41 D(6,7,8,3) 1.536 -DE/DX = -0.0004 ! ! D42 D(6,7,8,9) -177.1442 -DE/DX = -0.0002 ! ! D43 D(10,7,8,3) -179.685 -DE/DX = -0.0003 ! ! D44 D(10,7,8,9) 1.6349 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02365199 RMS(Int)= 0.01152304 Iteration 2 RMS(Cart)= 0.00071326 RMS(Int)= 0.01151637 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.01151637 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01151637 Iteration 1 RMS(Cart)= 0.01295194 RMS(Int)= 0.00630970 Iteration 2 RMS(Cart)= 0.00710817 RMS(Int)= 0.00704411 Iteration 3 RMS(Cart)= 0.00389602 RMS(Int)= 0.00796063 Iteration 4 RMS(Cart)= 0.00213364 RMS(Int)= 0.00856838 Iteration 5 RMS(Cart)= 0.00116789 RMS(Int)= 0.00892577 Iteration 6 RMS(Cart)= 0.00063909 RMS(Int)= 0.00912778 Iteration 7 RMS(Cart)= 0.00034966 RMS(Int)= 0.00924010 Iteration 8 RMS(Cart)= 0.00019129 RMS(Int)= 0.00930205 Iteration 9 RMS(Cart)= 0.00010465 RMS(Int)= 0.00933610 Iteration 10 RMS(Cart)= 0.00005725 RMS(Int)= 0.00935477 Iteration 11 RMS(Cart)= 0.00003132 RMS(Int)= 0.00936499 Iteration 12 RMS(Cart)= 0.00001713 RMS(Int)= 0.00937059 Iteration 13 RMS(Cart)= 0.00000937 RMS(Int)= 0.00937365 Iteration 14 RMS(Cart)= 0.00000513 RMS(Int)= 0.00937533 Iteration 15 RMS(Cart)= 0.00000280 RMS(Int)= 0.00937625 Iteration 16 RMS(Cart)= 0.00000153 RMS(Int)= 0.00937675 Iteration 17 RMS(Cart)= 0.00000084 RMS(Int)= 0.00937702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452539 0.398625 0.344553 2 7 0 0.157481 -0.538271 1.148979 3 6 0 1.307971 -0.442981 1.981454 4 6 0 2.292454 0.558348 1.891644 5 6 0 3.293742 0.559989 2.870537 6 6 0 3.351924 -0.375186 3.892054 7 6 0 2.382804 -1.369168 3.957324 8 6 0 1.363945 -1.381804 3.020551 9 1 0 0.575234 -2.123057 3.095431 10 1 0 2.405174 -2.115049 4.742473 11 1 0 4.150361 -0.334016 4.622841 12 1 0 4.065461 1.318789 2.803750 13 6 0 2.407310 1.533689 0.749682 14 1 0 3.420388 1.936749 0.711039 15 1 0 2.202330 1.049326 -0.207725 16 1 0 1.697395 2.355246 0.839194 17 8 0 -0.273511 1.597662 0.437797 18 6 0 -1.421293 -0.188223 -0.668594 19 1 0 -2.236232 0.517312 -0.820310 20 1 0 -0.901729 -0.316849 -1.622158 21 1 0 -1.827679 -1.156920 -0.369672 22 1 0 -0.153902 -1.484211 0.988009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377315 0.000000 3 C 2.546987 1.423280 0.000000 4 C 3.154994 2.512417 1.407101 0.000000 5 C 4.521201 3.742469 2.395768 1.400290 0.000000 6 C 5.259039 4.213731 2.798702 2.448593 1.386159 7 C 4.921013 3.678213 2.432519 2.826749 2.394276 8 C 3.691951 2.381153 1.401515 2.429146 2.741748 9 H 3.870727 2.544551 2.144879 3.404098 3.826173 10 H 5.816079 4.522340 3.409236 3.909857 3.383715 11 H 6.326705 5.296464 3.881749 3.421632 2.145602 12 H 5.225579 4.632413 3.373982 2.133954 1.084338 13 C 3.103424 3.084508 2.575467 1.506174 2.496374 14 H 4.183264 4.118747 3.426276 2.136832 2.564164 15 H 2.788683 2.922759 2.796312 2.157900 3.302473 16 H 2.948771 3.292376 3.047373 2.165776 3.146050 17 O 1.215910 2.292104 3.008020 3.126982 4.440753 18 C 1.519652 2.432824 3.812682 4.572101 5.942797 19 H 2.133671 3.274479 4.618812 5.278767 6.648668 20 H 2.140474 2.974921 4.229032 4.828621 6.209278 21 H 2.195643 2.574857 3.983693 5.003119 6.298864 22 H 2.012036 1.008798 2.051382 3.312592 4.428196 6 7 8 9 10 6 C 0.000000 7 C 1.389767 0.000000 8 C 2.392668 1.384116 0.000000 9 H 3.376340 2.139747 1.084955 0.000000 10 H 2.155613 1.083189 2.141687 2.462010 0.000000 11 H 1.083164 2.153767 3.380726 4.279624 2.496411 12 H 2.136140 3.374489 3.826016 4.910506 4.278603 13 C 3.796131 4.326216 3.839995 4.714958 5.408852 14 H 3.933013 4.748055 4.536033 5.501113 5.805185 15 H 4.489877 4.819679 4.127354 4.860277 5.878680 16 H 4.417317 4.905484 4.339936 5.138584 5.976627 17 O 5.382175 5.314617 4.269555 4.650498 6.284092 18 C 6.604398 6.104498 4.774095 4.679486 6.901750 19 H 7.364131 6.907972 5.596439 5.496264 7.708212 20 H 6.964446 6.559432 5.274671 5.263027 7.394435 21 H 6.752904 6.041201 4.661615 4.326009 6.705900 22 H 4.685535 3.907038 2.538814 2.319696 4.587246 11 12 13 14 15 11 H 0.000000 12 H 2.459281 0.000000 13 C 4.639818 2.648555 0.000000 14 H 4.581640 2.275397 1.090998 0.000000 15 H 5.389140 3.551457 1.092361 1.765024 0.000000 16 H 5.250253 3.246762 1.089471 1.777714 1.748263 17 O 6.388788 4.949968 2.699660 3.719479 2.616708 18 C 7.685302 6.665788 4.431105 5.464501 3.856757 19 H 8.434526 7.313516 5.006034 6.029692 4.512110 20 H 8.032679 6.851055 4.472120 5.403999 3.674539 21 H 7.831943 7.136445 5.140765 6.187158 4.597252 22 H 5.749925 5.381148 3.965391 4.955323 3.660658 16 17 18 19 20 16 H 0.000000 17 O 2.149307 0.000000 18 C 4.297542 2.393928 0.000000 19 H 4.648158 2.569488 1.088541 0.000000 20 H 4.466966 2.881567 1.093516 1.766263 0.000000 21 H 5.120821 3.264226 1.092189 1.781303 1.769696 22 H 4.265076 3.132887 2.455646 3.407669 2.955495 21 22 21 H 0.000000 22 H 2.179896 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3608065 0.7502526 0.5954164 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.4852471580 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.28D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.88D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.032774 -0.007445 -0.026311 Rot= 0.999992 0.002428 0.002144 0.002480 Ang= 0.47 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.718839357 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004480926 0.002341892 0.004584186 2 7 0.009207981 -0.004482244 -0.012106414 3 6 -0.009285392 0.009115349 0.012386843 4 6 0.003809334 -0.003762402 -0.005217013 5 6 -0.000087185 -0.000102451 -0.000128363 6 6 0.000171203 0.000202571 0.000386271 7 6 -0.000369089 -0.000200324 -0.000219825 8 6 0.000329481 -0.001229751 -0.000934198 9 1 0.000026618 -0.000205749 -0.000004709 10 1 -0.000076536 -0.000019032 -0.000029474 11 1 0.000034176 -0.000050891 -0.000026517 12 1 -0.000059067 -0.000019747 -0.000094892 13 6 0.003360438 0.000855044 -0.000089684 14 1 0.000695268 -0.000413325 0.000237408 15 1 0.000483146 0.000709514 0.000433166 16 1 0.001905839 -0.000713631 -0.000235825 17 8 -0.006032874 -0.001635980 0.000048386 18 6 -0.000119707 0.000006987 -0.000132916 19 1 0.000095821 -0.000178035 -0.000021616 20 1 -0.000097893 0.000019293 0.000125726 21 1 0.000041858 0.000236489 -0.000042367 22 1 0.000447505 -0.000473575 0.001081828 ------------------------------------------------------------------- Cartesian Forces: Max 0.012386843 RMS 0.003344779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016940226 RMS 0.003875539 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 39 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00034 0.00172 0.00552 0.01665 0.01790 Eigenvalues --- 0.01917 0.02070 0.02162 0.02216 0.02280 Eigenvalues --- 0.02457 0.02466 0.02674 0.04629 0.05757 Eigenvalues --- 0.05981 0.06147 0.06734 0.11688 0.12162 Eigenvalues --- 0.13692 0.14072 0.14507 0.15004 0.15373 Eigenvalues --- 0.15745 0.15865 0.15966 0.16363 0.19802 Eigenvalues --- 0.20410 0.21429 0.22102 0.22743 0.23488 Eigenvalues --- 0.25098 0.28144 0.31165 0.32663 0.33209 Eigenvalues --- 0.34134 0.34260 0.34576 0.34678 0.35124 Eigenvalues --- 0.35467 0.35567 0.35626 0.36279 0.37660 Eigenvalues --- 0.38832 0.43188 0.44461 0.46298 0.46773 Eigenvalues --- 0.47796 0.48175 0.61627 0.880871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.54383560D-03 EMin= 3.36101403D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06650420 RMS(Int)= 0.00087853 Iteration 2 RMS(Cart)= 0.00172300 RMS(Int)= 0.00011742 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00011742 Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000267 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60275 0.00257 0.00000 0.00220 0.00220 2.60495 R2 2.29774 -0.00250 0.00000 -0.00249 -0.00249 2.29525 R3 2.87173 0.00007 0.00000 0.00180 0.00180 2.87353 R4 2.68961 0.00482 0.00000 0.00157 0.00157 2.69118 R5 1.90635 0.00013 0.00000 -0.00000 -0.00000 1.90635 R6 2.65903 0.00650 0.00000 0.00146 0.00147 2.66051 R7 2.64848 0.00100 0.00000 0.00289 0.00291 2.65139 R8 2.64617 0.00062 0.00000 0.00172 0.00172 2.64789 R9 2.84626 0.00051 0.00000 0.00231 0.00231 2.84856 R10 2.61946 -0.00060 0.00000 -0.00030 -0.00032 2.61914 R11 2.04910 -0.00005 0.00000 -0.00004 -0.00004 2.04906 R12 2.62628 -0.00132 0.00000 0.00025 0.00024 2.62652 R13 2.04688 0.00001 0.00000 -0.00017 -0.00017 2.04672 R14 2.61560 -0.00102 0.00000 -0.00205 -0.00205 2.61355 R15 2.04693 -0.00001 0.00000 -0.00010 -0.00010 2.04683 R16 2.05027 0.00012 0.00000 0.00062 0.00062 2.05089 R17 2.06169 0.00048 0.00000 0.00021 0.00021 2.06190 R18 2.06426 -0.00079 0.00000 -0.00155 -0.00155 2.06271 R19 2.05880 -0.00180 0.00000 -0.00125 -0.00125 2.05756 R20 2.05704 -0.00018 0.00000 -0.00071 -0.00071 2.05633 R21 2.06645 -0.00016 0.00000 -0.00064 -0.00064 2.06581 R22 2.06394 -0.00024 0.00000 -0.00103 -0.00103 2.06291 A1 2.16614 0.00538 0.00000 0.00783 0.00782 2.17395 A2 1.99220 -0.00258 0.00000 -0.00387 -0.00389 1.98831 A3 2.12445 -0.00285 0.00000 -0.00425 -0.00426 2.12019 A4 2.28377 0.01694 0.00000 0.04452 0.04443 2.32820 A5 1.99100 -0.00585 0.00000 -0.00899 -0.00906 1.98193 A6 1.98845 -0.00984 0.00000 -0.03119 -0.03129 1.95716 A7 2.18446 0.01639 0.00000 0.02663 0.02642 2.21088 A8 2.00544 -0.01330 0.00000 -0.02133 -0.02160 1.98384 A9 2.08986 -0.00277 0.00000 -0.00222 -0.00243 2.08743 A10 2.04486 -0.00163 0.00000 -0.00393 -0.00392 2.04094 A11 2.16828 0.01010 0.00000 0.01537 0.01536 2.18365 A12 2.06546 -0.00856 0.00000 -0.01207 -0.01210 2.05336 A13 2.14646 0.00221 0.00000 0.00594 0.00591 2.15237 A14 2.05631 -0.00119 0.00000 -0.00394 -0.00393 2.05238 A15 2.08017 -0.00103 0.00000 -0.00209 -0.00208 2.07809 A16 2.08043 -0.00037 0.00000 -0.00292 -0.00296 2.07747 A17 2.09728 0.00020 0.00000 0.00064 0.00064 2.09792 A18 2.10543 0.00016 0.00000 0.00220 0.00220 2.10763 A19 2.08065 0.00000 0.00000 -0.00143 -0.00146 2.07919 A20 2.10847 0.00010 0.00000 0.00196 0.00197 2.11044 A21 2.09381 -0.00010 0.00000 -0.00048 -0.00047 2.09334 A22 2.12359 0.00257 0.00000 0.00465 0.00465 2.12824 A23 2.07122 -0.00121 0.00000 -0.00140 -0.00141 2.06981 A24 2.08822 -0.00137 0.00000 -0.00331 -0.00332 2.08490 A25 1.91442 -0.00138 0.00000 -0.00509 -0.00509 1.90933 A26 1.94236 0.00082 0.00000 0.00372 0.00371 1.94607 A27 1.95663 0.00103 0.00000 0.00488 0.00487 1.96151 A28 1.88285 -0.00017 0.00000 -0.00156 -0.00156 1.88129 A29 1.90646 -0.00013 0.00000 -0.00120 -0.00119 1.90527 A30 1.85887 -0.00018 0.00000 -0.00088 -0.00090 1.85797 A31 1.89640 0.00011 0.00000 -0.00015 -0.00015 1.89625 A32 1.90065 0.00003 0.00000 -0.00165 -0.00165 1.89900 A33 1.97930 -0.00002 0.00000 0.00242 0.00242 1.98172 A34 1.88642 -0.00005 0.00000 -0.00027 -0.00027 1.88615 A35 1.91181 -0.00007 0.00000 -0.00038 -0.00038 1.91143 A36 1.88717 0.00001 0.00000 -0.00010 -0.00010 1.88708 D1 -0.30857 -0.00038 0.00000 -0.01887 -0.01880 -0.32738 D2 3.06291 -0.00570 0.00000 -0.03828 -0.03840 3.02452 D3 2.86262 0.00145 0.00000 -0.00798 -0.00786 2.85476 D4 -0.04908 -0.00387 0.00000 -0.02739 -0.02745 -0.07654 D5 2.56128 -0.00082 0.00000 0.00175 0.00176 2.56304 D6 -1.67100 -0.00080 0.00000 0.00042 0.00044 -1.67056 D7 0.43096 -0.00079 0.00000 0.00072 0.00074 0.43169 D8 -0.55150 0.00081 0.00000 0.01212 0.01210 -0.53940 D9 1.49941 0.00083 0.00000 0.01079 0.01078 1.51018 D10 -2.68182 0.00084 0.00000 0.01109 0.01107 -2.67075 D11 -0.31416 -0.01134 0.00000 0.00000 0.00001 -0.31416 D12 2.73794 -0.00751 0.00000 0.03982 0.03993 2.77786 D13 2.59780 -0.00561 0.00000 0.02168 0.02155 2.61935 D14 -0.63329 -0.00178 0.00000 0.06150 0.06147 -0.57182 D15 3.04626 0.00114 0.00000 0.01626 0.01676 3.06303 D16 -0.19999 -0.00046 0.00000 0.00828 0.00866 -0.19133 D17 -0.00183 -0.00243 0.00000 -0.02454 -0.02451 -0.02634 D18 3.03510 -0.00403 0.00000 -0.03252 -0.03262 3.00248 D19 -3.07860 -0.00219 0.00000 -0.01420 -0.01361 -3.09222 D20 0.04404 -0.00260 0.00000 -0.01848 -0.01800 0.02604 D21 -0.02126 0.00252 0.00000 0.02497 0.02491 0.00365 D22 3.10138 0.00211 0.00000 0.02068 0.02053 3.12190 D23 0.00973 0.00090 0.00000 0.00908 0.00921 0.01894 D24 3.12737 0.00046 0.00000 0.00463 0.00467 3.13204 D25 -3.03357 0.00127 0.00000 0.01490 0.01502 -3.01855 D26 0.08407 0.00083 0.00000 0.01045 0.01048 0.09455 D27 -2.77009 0.00094 0.00000 -0.01324 -0.01319 -2.78329 D28 -0.68791 0.00035 0.00000 -0.01614 -0.01610 -0.70401 D29 1.39199 0.00138 0.00000 -0.01144 -0.01138 1.38060 D30 0.26569 -0.00028 0.00000 -0.02083 -0.02088 0.24481 D31 2.34788 -0.00087 0.00000 -0.02373 -0.02379 2.32409 D32 -1.85541 0.00016 0.00000 -0.01903 -0.01907 -1.87448 D33 0.00514 0.00063 0.00000 0.00698 0.00691 0.01205 D34 3.13626 -0.00019 0.00000 -0.00202 -0.00207 3.13419 D35 -3.11219 0.00107 0.00000 0.01152 0.01154 -3.10066 D36 0.01893 0.00025 0.00000 0.00252 0.00256 0.02149 D37 -0.02786 -0.00061 0.00000 -0.00734 -0.00740 -0.03526 D38 3.13802 -0.00086 0.00000 -0.00981 -0.00975 3.12827 D39 3.12425 0.00021 0.00000 0.00171 0.00165 3.12589 D40 0.00694 -0.00003 0.00000 -0.00075 -0.00071 0.00624 D41 0.03631 -0.00091 0.00000 -0.00846 -0.00833 0.02797 D42 -3.08615 -0.00050 0.00000 -0.00415 -0.00393 -3.09009 D43 -3.12936 -0.00067 0.00000 -0.00598 -0.00597 -3.13534 D44 0.03136 -0.00026 0.00000 -0.00167 -0.00157 0.02979 Item Value Threshold Converged? Maximum Force 0.016583 0.000450 NO RMS Force 0.003516 0.000300 NO Maximum Displacement 0.186923 0.001800 NO RMS Displacement 0.066238 0.001200 NO Predicted change in Energy=-1.297351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500522 0.404791 0.318637 2 7 0 0.146597 -0.483569 1.150658 3 6 0 1.300923 -0.385237 1.978883 4 6 0 2.311730 0.591579 1.899971 5 6 0 3.310401 0.552382 2.882052 6 6 0 3.351825 -0.399905 3.888236 7 6 0 2.367449 -1.380244 3.930016 8 6 0 1.350849 -1.353891 2.992676 9 1 0 0.553365 -2.087808 3.049505 10 1 0 2.377218 -2.146488 4.695499 11 1 0 4.151934 -0.386898 4.618107 12 1 0 4.099211 1.294261 2.826104 13 6 0 2.477158 1.579044 0.773126 14 1 0 3.501132 1.955854 0.768912 15 1 0 2.288651 1.114762 -0.196599 16 1 0 1.787854 2.418130 0.852522 17 8 0 -0.372165 1.611657 0.365912 18 6 0 -1.460015 -0.253928 -0.659986 19 1 0 -2.298323 0.418396 -0.831226 20 1 0 -0.944726 -0.402800 -1.612536 21 1 0 -1.832555 -1.222255 -0.320512 22 1 0 -0.160902 -1.437835 1.038898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378480 0.000000 3 C 2.574056 1.424111 0.000000 4 C 3.231760 2.530852 1.407880 0.000000 5 C 4.595217 3.752409 2.394336 1.401201 0.000000 6 C 5.313206 4.216020 2.802150 2.453168 1.385992 7 C 4.945065 3.668929 2.436070 2.830596 2.392160 8 C 3.697435 2.366582 1.403054 2.429433 2.736048 9 H 3.844655 2.518862 2.145652 3.404760 3.820980 10 H 5.826434 4.506314 3.411806 3.913600 3.382797 11 H 6.384165 5.298610 3.885070 3.425205 2.145766 12 H 5.313765 4.646607 3.371782 2.132270 1.084314 13 C 3.232957 3.135031 2.587620 1.507394 2.489156 14 H 4.315296 4.165263 3.433024 2.134296 2.543909 15 H 2.923870 2.993018 2.821050 2.160986 3.292163 16 H 3.094388 3.347009 3.060173 2.169766 3.149311 17 O 1.214593 2.296718 3.064063 3.255333 4.584138 18 C 1.520605 2.431537 3.821472 4.636197 5.996086 19 H 2.134117 3.273995 4.636497 5.361158 6.727865 20 H 2.139848 2.971994 4.235745 4.891932 6.262572 21 H 2.197749 2.574304 3.975739 5.039408 6.313141 22 H 2.007333 1.008796 2.031863 3.312684 4.405465 6 7 8 9 10 6 C 0.000000 7 C 1.389895 0.000000 8 C 2.390821 1.383032 0.000000 9 H 3.373998 2.137018 1.085285 0.000000 10 H 2.156869 1.083138 2.140385 2.457474 0.000000 11 H 1.083076 2.155132 3.379819 4.278236 2.500353 12 H 2.134692 3.372032 3.820203 4.905234 4.277692 13 C 3.792782 4.328439 3.846698 4.725324 5.410599 14 H 3.911787 4.733642 4.530260 5.499240 5.788823 15 H 4.484466 4.822885 4.140675 4.879023 5.880154 16 H 4.427515 4.922859 4.358827 5.162768 5.995961 17 O 5.506474 5.399981 4.320086 4.663081 6.358308 18 C 6.622798 6.081628 4.738440 4.601863 6.854733 19 H 7.407234 6.904633 5.574916 5.428928 7.680104 20 H 6.979890 6.530374 5.232802 5.178625 7.339418 21 H 6.728122 5.977624 4.596586 4.218864 6.613377 22 H 4.640612 3.841151 2.471778 2.230513 4.507214 11 12 13 14 15 11 H 0.000000 12 H 2.457712 0.000000 13 C 4.631812 2.631896 0.000000 14 H 4.552837 2.242196 1.091112 0.000000 15 H 5.376634 3.528042 1.091540 1.763451 0.000000 16 H 5.257060 3.240444 1.088811 1.776516 1.746489 17 O 6.522489 5.113364 2.878460 3.909387 2.764646 18 C 7.705188 6.742011 4.573285 5.615859 4.017529 19 H 8.482308 7.421027 5.169746 6.209500 4.682735 20 H 8.049665 6.929852 4.618266 5.567782 3.842213 21 H 7.803966 7.170767 5.255183 6.303605 4.739339 22 H 5.702259 5.367217 4.016411 5.000051 3.747334 16 17 18 19 20 16 H 0.000000 17 O 2.356453 0.000000 18 C 4.469478 2.390877 0.000000 19 H 4.850854 2.562634 1.088165 0.000000 20 H 4.636934 2.880992 1.093177 1.765512 0.000000 21 H 5.266477 3.261130 1.091643 1.780310 1.768918 22 H 4.324448 3.130006 2.444491 3.392864 2.952250 21 22 21 H 0.000000 22 H 2.165385 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3148884 0.7379684 0.5846196 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.3875715646 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.18D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.62D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.020491 0.012914 -0.015199 Rot= 0.999999 -0.000054 -0.000141 -0.001008 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.719516386 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004042397 0.002526824 0.005721856 2 7 0.008925817 -0.006539575 -0.012178368 3 6 -0.008043422 0.007286276 0.010848240 4 6 0.003278622 -0.004162996 -0.004101700 5 6 0.000134825 0.000048327 -0.000050065 6 6 -0.000001281 -0.000081218 -0.000047158 7 6 0.000033292 0.000186642 0.000075628 8 6 0.000127362 0.000054220 0.000103918 9 1 0.000089861 0.000005076 0.000004486 10 1 0.000033412 -0.000019044 0.000014183 11 1 -0.000031832 -0.000007532 0.000024088 12 1 0.000002451 -0.000017656 0.000047333 13 6 -0.001194479 -0.000297415 -0.000343693 14 1 -0.000292101 0.000236235 -0.000012891 15 1 -0.000234384 -0.000178352 -0.000035384 16 1 -0.000722859 0.000262510 -0.000037097 17 8 0.002010347 0.000723661 0.000057547 18 6 0.000172180 0.000099220 -0.000044011 19 1 -0.000024558 0.000039382 0.000017895 20 1 -0.000003917 -0.000074962 -0.000041308 21 1 0.000003877 -0.000074487 0.000085501 22 1 -0.000220816 -0.000015139 -0.000108999 ------------------------------------------------------------------- Cartesian Forces: Max 0.012178368 RMS 0.003049728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006697961 RMS 0.001532067 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 39 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.77D-04 DEPred=-1.30D-03 R= 5.22D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.8660D+00 4.2649D-01 Trust test= 5.22D-01 RLast= 1.42D-01 DXMaxT set to 1.70D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00172 0.00555 0.01665 0.01785 Eigenvalues --- 0.01917 0.02070 0.02162 0.02216 0.02280 Eigenvalues --- 0.02456 0.02466 0.02674 0.04634 0.05751 Eigenvalues --- 0.05985 0.06137 0.06740 0.11728 0.12161 Eigenvalues --- 0.13700 0.14073 0.14509 0.15004 0.15373 Eigenvalues --- 0.15744 0.15857 0.15965 0.16364 0.19915 Eigenvalues --- 0.20425 0.21437 0.22104 0.22805 0.23485 Eigenvalues --- 0.25101 0.28608 0.31285 0.32695 0.33212 Eigenvalues --- 0.34136 0.34265 0.34574 0.34679 0.35131 Eigenvalues --- 0.35468 0.35568 0.35626 0.36283 0.37667 Eigenvalues --- 0.39650 0.43180 0.44717 0.46338 0.46793 Eigenvalues --- 0.47791 0.48185 0.79324 0.884461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.33483048D-04 EMin= 3.36055657D-04 Quartic linear search produced a step of -0.31507. Iteration 1 RMS(Cart)= 0.05098790 RMS(Int)= 0.00181784 Iteration 2 RMS(Cart)= 0.00196777 RMS(Int)= 0.00004068 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00004061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004061 Iteration 1 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000216 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60495 -0.00053 -0.00069 -0.00020 -0.00089 2.60406 R2 2.29525 0.00093 0.00078 -0.00031 0.00047 2.29572 R3 2.87353 -0.00010 -0.00057 0.00000 -0.00057 2.87296 R4 2.69118 -0.00153 -0.00050 0.00224 0.00175 2.69293 R5 1.90635 0.00009 0.00000 -0.00011 -0.00010 1.90624 R6 2.66051 -0.00259 -0.00046 -0.00070 -0.00116 2.65935 R7 2.65139 -0.00035 -0.00092 0.00019 -0.00072 2.65067 R8 2.64789 -0.00016 -0.00054 0.00021 -0.00034 2.64755 R9 2.84856 0.00007 -0.00073 0.00079 0.00006 2.84862 R10 2.61914 0.00039 0.00010 -0.00021 -0.00012 2.61903 R11 2.04906 -0.00001 0.00001 0.00005 0.00006 2.04912 R12 2.62652 0.00060 -0.00008 0.00037 0.00029 2.62681 R13 2.04672 -0.00001 0.00005 0.00005 0.00010 2.04682 R14 2.61355 0.00034 0.00065 -0.00020 0.00045 2.61400 R15 2.04683 0.00002 0.00003 0.00003 0.00006 2.04689 R16 2.05089 -0.00007 -0.00020 -0.00027 -0.00047 2.05043 R17 2.06190 -0.00019 -0.00007 0.00039 0.00032 2.06222 R18 2.06271 0.00015 0.00049 -0.00188 -0.00139 2.06132 R19 2.05756 0.00066 0.00039 0.00062 0.00102 2.05857 R20 2.05633 0.00004 0.00022 0.00079 0.00101 2.05735 R21 2.06581 0.00004 0.00020 -0.00045 -0.00025 2.06556 R22 2.06291 0.00009 0.00032 -0.00037 -0.00004 2.06286 A1 2.17395 -0.00186 -0.00246 -0.00033 -0.00278 2.17117 A2 1.98831 0.00080 0.00123 0.00186 0.00310 1.99141 A3 2.12019 0.00108 0.00134 -0.00170 -0.00035 2.11984 A4 2.32820 -0.00623 -0.01400 -0.00675 -0.02098 2.30722 A5 1.98193 0.00323 0.00286 0.00254 0.00516 1.98709 A6 1.95716 0.00334 0.00986 -0.00126 0.00837 1.96553 A7 2.21088 -0.00670 -0.00832 -0.00165 -0.01001 2.20086 A8 1.98384 0.00542 0.00681 0.00065 0.00742 1.99125 A9 2.08743 0.00135 0.00077 0.00038 0.00113 2.08856 A10 2.04094 0.00048 0.00123 0.00048 0.00172 2.04267 A11 2.18365 -0.00382 -0.00484 0.00061 -0.00424 2.17941 A12 2.05336 0.00338 0.00381 -0.00092 0.00289 2.05625 A13 2.15237 -0.00088 -0.00186 -0.00077 -0.00263 2.14974 A14 2.05238 0.00049 0.00124 0.00057 0.00180 2.05419 A15 2.07809 0.00039 0.00066 0.00022 0.00088 2.07897 A16 2.07747 0.00015 0.00093 0.00048 0.00142 2.07889 A17 2.09792 -0.00005 -0.00020 0.00010 -0.00009 2.09782 A18 2.10763 -0.00011 -0.00069 -0.00057 -0.00126 2.10637 A19 2.07919 0.00006 0.00046 0.00003 0.00050 2.07969 A20 2.11044 -0.00005 -0.00062 -0.00041 -0.00103 2.10941 A21 2.09334 -0.00001 0.00015 0.00035 0.00050 2.09384 A22 2.12824 -0.00117 -0.00147 -0.00050 -0.00196 2.12629 A23 2.06981 0.00062 0.00044 -0.00035 0.00009 2.06990 A24 2.08490 0.00055 0.00105 0.00087 0.00191 2.08681 A25 1.90933 0.00050 0.00160 -0.00065 0.00095 1.91028 A26 1.94607 -0.00032 -0.00117 0.00292 0.00175 1.94782 A27 1.96151 -0.00030 -0.00154 -0.00085 -0.00239 1.95912 A28 1.88129 0.00014 0.00049 0.00177 0.00226 1.88355 A29 1.90527 0.00001 0.00038 -0.00253 -0.00215 1.90311 A30 1.85797 -0.00002 0.00028 -0.00064 -0.00035 1.85762 A31 1.89625 -0.00002 0.00005 -0.00027 -0.00023 1.89602 A32 1.89900 0.00010 0.00052 -0.00241 -0.00189 1.89711 A33 1.98172 -0.00012 -0.00076 0.00350 0.00274 1.98446 A34 1.88615 0.00001 0.00008 -0.00282 -0.00274 1.88341 A35 1.91143 0.00004 0.00012 -0.00062 -0.00050 1.91093 A36 1.88708 -0.00001 0.00003 0.00230 0.00233 1.88941 D1 -0.32738 0.00242 0.00592 -0.00710 -0.00118 -0.32855 D2 3.02452 -0.00045 0.01210 0.02865 0.04076 3.06528 D3 2.85476 0.00179 0.00248 -0.00266 -0.00020 2.85456 D4 -0.07654 -0.00108 0.00865 0.03309 0.04174 -0.03480 D5 2.56304 0.00025 -0.00056 -0.09093 -0.09149 2.47155 D6 -1.67056 0.00031 -0.00014 -0.09580 -0.09594 -1.76650 D7 0.43169 0.00029 -0.00023 -0.09229 -0.09253 0.33917 D8 -0.53940 -0.00029 -0.00381 -0.08668 -0.09048 -0.62989 D9 1.51018 -0.00022 -0.00340 -0.09154 -0.09493 1.41525 D10 -2.67075 -0.00024 -0.00349 -0.08803 -0.09152 -2.76227 D11 -0.31416 -0.00478 -0.00000 0.00000 -0.00000 -0.31416 D12 2.77786 -0.00286 -0.01258 -0.01467 -0.02726 2.75061 D13 2.61935 -0.00193 -0.00679 -0.03502 -0.04178 2.57757 D14 -0.57182 -0.00001 -0.01937 -0.04969 -0.06903 -0.64085 D15 3.06303 0.00146 -0.00528 -0.00927 -0.01459 3.04843 D16 -0.19133 0.00214 -0.00273 -0.00746 -0.01021 -0.20154 D17 -0.02634 -0.00065 0.00772 0.00618 0.01391 -0.01244 D18 3.00248 0.00004 0.01028 0.00800 0.01829 3.02077 D19 -3.09222 -0.00081 0.00429 0.00758 0.01183 -3.08038 D20 0.02604 -0.00089 0.00567 0.00846 0.01411 0.04014 D21 0.00365 0.00070 -0.00785 -0.00602 -0.01387 -0.01022 D22 3.12190 0.00061 -0.00647 -0.00513 -0.01160 3.11031 D23 0.01894 0.00024 -0.00290 -0.00318 -0.00610 0.01284 D24 3.13204 0.00019 -0.00147 -0.00242 -0.00390 3.12814 D25 -3.01855 0.00007 -0.00473 -0.00495 -0.00969 -3.02824 D26 0.09455 0.00003 -0.00330 -0.00419 -0.00749 0.08706 D27 -2.78329 -0.00044 0.00416 0.07659 0.08074 -2.70254 D28 -0.70401 -0.00015 0.00507 0.08019 0.08527 -0.61874 D29 1.38060 -0.00060 0.00359 0.08082 0.08440 1.46500 D30 0.24481 0.00007 0.00658 0.07850 0.08508 0.32990 D31 2.32409 0.00037 0.00749 0.08210 0.08961 2.41370 D32 -1.87448 -0.00009 0.00601 0.08273 0.08873 -1.78575 D33 0.01205 0.00013 -0.00218 -0.00033 -0.00251 0.00954 D34 3.13419 -0.00002 0.00065 0.00076 0.00142 3.13561 D35 -3.10066 0.00017 -0.00363 -0.00111 -0.00475 -3.10541 D36 0.02149 0.00003 -0.00081 -0.00002 -0.00083 0.02066 D37 -0.03526 -0.00010 0.00233 0.00080 0.00313 -0.03213 D38 3.12827 -0.00023 0.00307 0.00180 0.00486 3.13313 D39 3.12589 0.00005 -0.00052 -0.00031 -0.00082 3.12507 D40 0.00624 -0.00009 0.00022 0.00069 0.00091 0.00714 D41 0.02797 -0.00032 0.00263 0.00238 0.00499 0.03297 D42 -3.09009 -0.00024 0.00124 0.00150 0.00272 -3.08736 D43 -3.13534 -0.00018 0.00188 0.00138 0.00326 -3.13208 D44 0.02979 -0.00010 0.00050 0.00050 0.00099 0.03078 Item Value Threshold Converged? Maximum Force 0.006692 0.000450 NO RMS Force 0.001368 0.000300 NO Maximum Displacement 0.245579 0.001800 NO RMS Displacement 0.051104 0.001200 NO Predicted change in Energy=-1.281455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481083 0.397756 0.330322 2 7 0 0.150795 -0.512638 1.149359 3 6 0 1.305974 -0.414140 1.977964 4 6 0 2.305192 0.573198 1.893554 5 6 0 3.301400 0.556909 2.878525 6 6 0 3.345068 -0.381547 3.897442 7 6 0 2.366241 -1.367043 3.951586 8 6 0 1.352717 -1.362704 3.010212 9 1 0 0.557535 -2.097982 3.076256 10 1 0 2.377574 -2.119169 4.730968 11 1 0 4.141326 -0.352439 4.631131 12 1 0 4.083827 1.305077 2.816413 13 6 0 2.455121 1.552748 0.757623 14 1 0 3.493868 1.881536 0.696001 15 1 0 2.188443 1.101972 -0.199217 16 1 0 1.812932 2.424507 0.877243 17 8 0 -0.337734 1.601893 0.403448 18 6 0 -1.443266 -0.227600 -0.666906 19 1 0 -2.316421 0.416203 -0.758489 20 1 0 -0.955016 -0.272845 -1.643794 21 1 0 -1.761266 -1.236263 -0.396517 22 1 0 -0.136137 -1.467429 0.995731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378009 0.000000 3 C 2.562708 1.425036 0.000000 4 C 3.199657 2.524736 1.407266 0.000000 5 C 4.563535 3.749702 2.394927 1.401023 0.000000 6 C 5.288771 4.215748 2.800601 2.451213 1.385929 7 C 4.933085 3.672968 2.434620 2.829092 2.393236 8 C 3.693759 2.372763 1.402674 2.429372 2.738544 9 H 3.853258 2.528179 2.145164 3.404158 3.823132 10 H 5.820010 4.513027 3.410936 3.912160 3.383252 11 H 6.358178 5.298372 3.883597 3.423817 2.145698 12 H 5.276580 4.642403 3.372711 2.133275 1.084346 13 C 3.184006 3.119166 2.584264 1.507427 2.491206 14 H 4.258587 4.136876 3.420591 2.135143 2.560291 15 H 2.811174 2.928759 2.795972 2.161694 3.317870 16 H 3.109558 3.385789 3.086505 2.168537 3.115861 17 O 1.214842 2.294838 3.040603 3.203699 4.523417 18 C 1.520305 2.433330 3.819483 4.609574 5.974730 19 H 2.134083 3.254194 4.615126 5.330786 6.693846 20 H 2.138095 3.013639 4.271905 4.884422 6.265536 21 H 2.199359 2.563073 3.965098 5.005462 6.290624 22 H 2.010143 1.008741 2.038108 3.306106 4.411295 6 7 8 9 10 6 C 0.000000 7 C 1.390049 0.000000 8 C 2.391508 1.383270 0.000000 9 H 3.375031 2.138198 1.085039 0.000000 10 H 2.156418 1.083170 2.140928 2.459890 0.000000 11 H 1.083132 2.154560 3.379993 4.278798 2.498424 12 H 2.135203 3.373270 3.822771 4.907450 4.278117 13 C 3.793675 4.328335 3.845688 4.722788 5.410773 14 H 3.923380 4.735362 4.523848 5.488555 5.790744 15 H 4.507906 4.832889 4.132009 4.860894 5.892219 16 H 4.398066 4.912595 4.370849 5.183106 5.984564 17 O 5.450235 5.358670 4.294378 4.651289 6.320335 18 C 6.617032 6.094354 4.756803 4.638189 6.878510 19 H 7.373368 6.876925 5.552494 5.411656 7.654791 20 H 7.014830 6.598204 5.307843 5.281838 7.426484 21 H 6.726312 5.996617 4.617216 4.263749 6.648355 22 H 4.660242 3.874152 2.507147 2.281965 4.549231 11 12 13 14 15 11 H 0.000000 12 H 2.458428 0.000000 13 C 4.634339 2.636787 0.000000 14 H 4.571116 2.275194 1.091281 0.000000 15 H 5.409374 3.567599 1.090806 1.764446 0.000000 16 H 5.217713 3.189118 1.089349 1.775729 1.746102 17 O 6.461788 5.045860 2.815652 3.852916 2.644748 18 C 7.698860 6.710542 4.516231 5.539067 3.895613 19 H 8.446378 7.384660 5.133999 6.166214 4.590954 20 H 8.084165 6.911818 4.552870 5.468873 3.722668 21 H 7.803780 7.137678 5.185417 6.207310 4.594178 22 H 5.723288 5.367474 3.986576 4.947964 3.665160 16 17 18 19 20 16 H 0.000000 17 O 2.350859 0.000000 18 C 4.474471 2.390586 0.000000 19 H 4.874470 2.582858 1.088700 0.000000 20 H 4.614420 2.843744 1.093045 1.764080 0.000000 21 H 5.272437 3.274373 1.091621 1.780411 1.770287 22 H 4.354317 3.132440 2.451556 3.373277 3.010762 21 22 21 H 0.000000 22 H 2.152403 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3306987 0.7425996 0.5893119 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.5153252874 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.29D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.80D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.007886 -0.011665 0.007896 Rot= 0.999999 0.000835 0.000319 0.000546 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.719536725 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004516772 0.002107543 0.005319935 2 7 0.010358142 -0.006102253 -0.012738150 3 6 -0.009152129 0.008921968 0.012253225 4 6 0.003567419 -0.004202671 -0.004559635 5 6 0.000033715 -0.000107556 -0.000100483 6 6 0.000050564 0.000028195 0.000098150 7 6 -0.000018362 0.000018568 -0.000026120 8 6 0.000344594 -0.000549827 -0.000639382 9 1 0.000019120 -0.000062556 0.000020216 10 1 -0.000015922 -0.000020306 -0.000012394 11 1 0.000000788 -0.000003056 -0.000011054 12 1 -0.000006566 0.000017637 -0.000019679 13 6 -0.000062114 -0.000384435 -0.000513023 14 1 -0.000025504 0.000134408 0.000169379 15 1 0.000303693 0.000105505 0.000092004 16 1 -0.000340299 -0.000026155 -0.000044851 17 8 0.000059009 0.000188186 0.000295296 18 6 -0.000054929 0.000015654 0.000047008 19 1 0.000033537 0.000008707 -0.000081906 20 1 -0.000004559 -0.000030630 0.000048315 21 1 -0.000040680 0.000044678 -0.000038038 22 1 -0.000532747 -0.000101604 0.000441188 ------------------------------------------------------------------- Cartesian Forces: Max 0.012738150 RMS 0.003318497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006712276 RMS 0.001005294 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 39 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.03D-05 DEPred=-1.28D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 2.8660D+00 9.9076D-01 Trust test= 1.59D+00 RLast= 3.30D-01 DXMaxT set to 1.70D+00 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00210 0.00556 0.01653 0.01803 Eigenvalues --- 0.01915 0.02062 0.02156 0.02214 0.02280 Eigenvalues --- 0.02458 0.02466 0.02668 0.04635 0.05744 Eigenvalues --- 0.05988 0.06134 0.06744 0.11675 0.12162 Eigenvalues --- 0.13710 0.14074 0.14498 0.15012 0.15384 Eigenvalues --- 0.15746 0.15855 0.15970 0.16363 0.19865 Eigenvalues --- 0.20425 0.21419 0.22104 0.22779 0.23485 Eigenvalues --- 0.25144 0.28466 0.31271 0.32763 0.33210 Eigenvalues --- 0.34138 0.34266 0.34575 0.34677 0.35131 Eigenvalues --- 0.35467 0.35567 0.35626 0.36284 0.37662 Eigenvalues --- 0.39415 0.43160 0.44629 0.46330 0.46781 Eigenvalues --- 0.47772 0.48195 0.71965 0.881401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.47439534D-04 EMin= 3.39472058D-04 Quartic linear search produced a step of -0.44868. Iteration 1 RMS(Cart)= 0.04657300 RMS(Int)= 0.00200206 Iteration 2 RMS(Cart)= 0.00208030 RMS(Int)= 0.00001858 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00001841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001841 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60406 0.00030 0.00040 0.00080 0.00120 2.60526 R2 2.29572 0.00021 -0.00021 0.00050 0.00029 2.29601 R3 2.87296 0.00004 0.00025 -0.00049 -0.00023 2.87273 R4 2.69293 -0.00013 -0.00078 -0.00131 -0.00210 2.69083 R5 1.90624 0.00018 0.00005 0.00025 0.00030 1.90654 R6 2.65935 -0.00048 0.00052 0.00025 0.00077 2.66012 R7 2.65067 -0.00014 0.00032 -0.00066 -0.00033 2.65034 R8 2.64755 -0.00003 0.00015 -0.00037 -0.00022 2.64733 R9 2.84862 0.00010 -0.00003 -0.00001 -0.00003 2.84859 R10 2.61903 0.00014 0.00005 0.00052 0.00057 2.61960 R11 2.04912 0.00001 -0.00003 -0.00010 -0.00013 2.04899 R12 2.62681 0.00016 -0.00013 -0.00022 -0.00035 2.62646 R13 2.04682 -0.00001 -0.00005 -0.00004 -0.00008 2.04674 R14 2.61400 0.00002 -0.00020 0.00039 0.00019 2.61419 R15 2.04689 0.00001 -0.00003 0.00005 0.00002 2.04692 R16 2.05043 0.00003 0.00021 0.00007 0.00028 2.05071 R17 2.06222 0.00001 -0.00014 -0.00034 -0.00049 2.06174 R18 2.06132 -0.00020 0.00062 0.00093 0.00156 2.06288 R19 2.05857 0.00017 -0.00046 -0.00021 -0.00067 2.05790 R20 2.05735 -0.00001 -0.00045 -0.00047 -0.00092 2.05642 R21 2.06556 -0.00004 0.00011 0.00025 0.00037 2.06592 R22 2.06286 -0.00004 0.00002 0.00026 0.00028 2.06314 A1 2.17117 -0.00044 0.00125 -0.00082 0.00043 2.17160 A2 1.99141 0.00034 -0.00139 -0.00081 -0.00220 1.98921 A3 2.11984 0.00010 0.00016 0.00173 0.00189 2.12173 A4 2.30722 -0.00023 0.00941 -0.00169 0.00765 2.31488 A5 1.98709 0.00080 -0.00232 0.00107 -0.00132 1.98577 A6 1.96553 0.00015 -0.00376 0.00408 0.00025 1.96578 A7 2.20086 -0.00065 0.00449 -0.00366 0.00079 2.20165 A8 1.99125 0.00041 -0.00333 0.00367 0.00031 1.99156 A9 2.08856 0.00042 -0.00051 0.00080 0.00026 2.08882 A10 2.04267 -0.00008 -0.00077 -0.00000 -0.00078 2.04189 A11 2.17941 -0.00021 0.00190 -0.00251 -0.00061 2.17880 A12 2.05625 0.00030 -0.00130 0.00238 0.00109 2.05734 A13 2.14974 -0.00008 0.00118 -0.00046 0.00072 2.15046 A14 2.05419 0.00002 -0.00081 0.00035 -0.00046 2.05373 A15 2.07897 0.00005 -0.00039 0.00010 -0.00030 2.07867 A16 2.07889 -0.00002 -0.00064 -0.00001 -0.00065 2.07824 A17 2.09782 0.00000 0.00004 0.00012 0.00016 2.09798 A18 2.10637 0.00001 0.00057 -0.00013 0.00044 2.10681 A19 2.07969 0.00001 -0.00022 0.00064 0.00041 2.08010 A20 2.10941 0.00003 0.00046 -0.00012 0.00034 2.10975 A21 2.09384 -0.00004 -0.00022 -0.00048 -0.00070 2.09314 A22 2.12629 -0.00026 0.00088 -0.00099 -0.00012 2.12617 A23 2.06990 0.00017 -0.00004 0.00124 0.00120 2.07110 A24 2.08681 0.00008 -0.00086 -0.00026 -0.00112 2.08569 A25 1.91028 -0.00007 -0.00043 0.00079 0.00036 1.91064 A26 1.94782 0.00020 -0.00078 -0.00247 -0.00326 1.94457 A27 1.95912 -0.00015 0.00107 0.00026 0.00133 1.96045 A28 1.88355 -0.00004 -0.00101 -0.00021 -0.00123 1.88232 A29 1.90311 0.00009 0.00097 0.00202 0.00298 1.90609 A30 1.85762 -0.00002 0.00016 -0.00034 -0.00018 1.85743 A31 1.89602 0.00004 0.00010 0.00056 0.00066 1.89668 A32 1.89711 -0.00004 0.00085 0.00200 0.00284 1.89996 A33 1.98446 0.00008 -0.00123 -0.00282 -0.00405 1.98041 A34 1.88341 -0.00003 0.00123 0.00167 0.00290 1.88631 A35 1.91093 -0.00003 0.00023 0.00040 0.00063 1.91156 A36 1.88941 -0.00003 -0.00105 -0.00158 -0.00262 1.88679 D1 -0.32855 0.00189 0.00053 0.00162 0.00213 -0.32642 D2 3.06528 -0.00200 -0.01829 -0.01745 -0.03572 3.02955 D3 2.85456 0.00190 0.00009 -0.00126 -0.00118 2.85337 D4 -0.03480 -0.00198 -0.01873 -0.02033 -0.03904 -0.07384 D5 2.47155 0.00006 0.04105 0.05089 0.09194 2.56349 D6 -1.76650 0.00002 0.04305 0.05430 0.09735 -1.66915 D7 0.33917 0.00001 0.04151 0.05187 0.09338 0.43255 D8 -0.62989 0.00009 0.04060 0.04817 0.08876 -0.54112 D9 1.41525 0.00005 0.04259 0.05157 0.09417 1.50942 D10 -2.76227 0.00004 0.04106 0.04914 0.09021 -2.67206 D11 -0.31416 -0.00671 0.00000 0.00000 -0.00000 -0.31416 D12 2.75061 -0.00404 0.01223 0.01243 0.02465 2.77525 D13 2.57757 -0.00279 0.01875 0.01857 0.03734 2.61491 D14 -0.64085 -0.00012 0.03097 0.03100 0.06199 -0.57886 D15 3.04843 0.00149 0.00655 0.00566 0.01216 3.06059 D16 -0.20154 0.00156 0.00458 0.00438 0.00892 -0.19262 D17 -0.01244 -0.00131 -0.00624 -0.00750 -0.01374 -0.02618 D18 3.02077 -0.00124 -0.00821 -0.00878 -0.01698 3.00379 D19 -3.08038 -0.00112 -0.00531 -0.00326 -0.00863 -3.08901 D20 0.04014 -0.00136 -0.00633 -0.00429 -0.01067 0.02947 D21 -0.01022 0.00131 0.00622 0.00807 0.01431 0.00409 D22 3.11031 0.00107 0.00520 0.00704 0.01226 3.12257 D23 0.01284 0.00056 0.00273 0.00304 0.00576 0.01860 D24 3.12814 0.00033 0.00175 0.00250 0.00425 3.13239 D25 -3.02824 0.00052 0.00435 0.00453 0.00886 -3.01938 D26 0.08706 0.00029 0.00336 0.00400 0.00735 0.09441 D27 -2.70254 -0.00028 -0.03623 -0.05540 -0.09163 -2.79417 D28 -0.61874 -0.00025 -0.03826 -0.05671 -0.09497 -0.71371 D29 1.46500 -0.00025 -0.03787 -0.05868 -0.09655 1.36845 D30 0.32990 -0.00023 -0.03818 -0.05683 -0.09500 0.23490 D31 2.41370 -0.00020 -0.04020 -0.05814 -0.09834 2.31536 D32 -1.78575 -0.00020 -0.03981 -0.06011 -0.09992 -1.88566 D33 0.00954 0.00026 0.00112 0.00124 0.00237 0.01191 D34 3.13561 -0.00012 -0.00064 0.00002 -0.00061 3.13500 D35 -3.10541 0.00049 0.00213 0.00178 0.00390 -3.10150 D36 0.02066 0.00012 0.00037 0.00056 0.00093 0.02159 D37 -0.03213 -0.00032 -0.00141 -0.00101 -0.00241 -0.03454 D38 3.13313 -0.00043 -0.00218 -0.00282 -0.00501 3.12812 D39 3.12507 0.00006 0.00037 0.00021 0.00059 3.12565 D40 0.00714 -0.00005 -0.00041 -0.00160 -0.00202 0.00513 D41 0.03297 -0.00046 -0.00224 -0.00366 -0.00591 0.02706 D42 -3.08736 -0.00023 -0.00122 -0.00263 -0.00387 -3.09123 D43 -3.13208 -0.00035 -0.00146 -0.00185 -0.00332 -3.13539 D44 0.03078 -0.00012 -0.00044 -0.00083 -0.00128 0.02950 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.198855 0.001800 NO RMS Displacement 0.046591 0.001200 NO Predicted change in Energy=-1.334034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486935 0.406029 0.327208 2 7 0 0.146479 -0.496735 1.154534 3 6 0 1.299297 -0.399871 1.984708 4 6 0 2.303911 0.582466 1.899172 5 6 0 3.305107 0.554973 2.878658 6 6 0 3.352929 -0.392780 3.889163 7 6 0 2.374115 -1.378320 3.937674 8 6 0 1.355272 -1.363695 3.002013 9 1 0 0.562685 -2.102389 3.063420 10 1 0 2.390342 -2.140566 4.707089 11 1 0 4.153565 -0.371984 4.618292 12 1 0 4.089304 1.301321 2.818176 13 6 0 2.454502 1.563591 0.764712 14 1 0 3.471748 1.957915 0.757525 15 1 0 2.273395 1.087424 -0.200752 16 1 0 1.750008 2.390860 0.836981 17 8 0 -0.343969 1.611047 0.388095 18 6 0 -1.446151 -0.232444 -0.664361 19 1 0 -2.276587 0.449927 -0.834520 20 1 0 -0.926473 -0.378074 -1.615095 21 1 0 -1.830467 -1.200167 -0.336069 22 1 0 -0.164988 -1.448527 1.032232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378646 0.000000 3 C 2.566595 1.423925 0.000000 4 C 3.207963 2.524614 1.407676 0.000000 5 C 4.572927 3.749083 2.394607 1.400907 0.000000 6 C 5.298129 4.215486 2.800785 2.451857 1.386233 7 C 4.940139 3.672251 2.434476 2.829329 2.392882 8 C 3.698680 2.371915 1.402497 2.429756 2.738313 9 H 3.857554 2.528873 2.145876 3.405259 3.823165 10 H 5.826425 4.511957 3.410536 3.912387 3.383177 11 H 6.368119 5.298105 3.883733 3.424296 2.146033 12 H 5.286628 4.641829 3.372367 2.132826 1.084278 13 C 3.191145 3.118312 2.584196 1.507409 2.491908 14 H 4.273721 4.152148 3.432881 2.135196 2.548572 15 H 2.891792 2.978277 2.817295 2.159999 3.291003 16 H 3.033701 3.318185 3.050999 2.169181 3.155512 17 O 1.214996 2.295803 3.048489 3.217546 4.542460 18 C 1.520182 2.432015 3.818781 4.615057 5.978918 19 H 2.134102 3.274714 4.632187 5.335879 6.704776 20 H 2.140223 2.972566 4.232389 4.869095 6.242648 21 H 2.196561 2.573913 3.977676 5.026645 6.307860 22 H 2.009997 1.008900 2.037406 3.312398 4.411900 6 7 8 9 10 6 C 0.000000 7 C 1.389863 0.000000 8 C 2.391724 1.383371 0.000000 9 H 3.374919 2.137727 1.085189 0.000000 10 H 2.156464 1.083181 2.140603 2.458340 0.000000 11 H 1.083088 2.154622 3.380280 4.278592 2.498945 12 H 2.135237 3.372777 3.822438 4.907385 4.277973 13 C 3.794305 4.327700 3.844844 4.722546 5.409920 14 H 3.917530 4.737997 4.533242 5.501442 5.793621 15 H 4.481496 4.818362 4.136259 4.874039 5.875415 16 H 4.431006 4.920419 4.351995 5.153257 5.993462 17 O 5.471731 5.378086 4.309185 4.665725 6.340723 18 C 6.617511 6.089843 4.750789 4.629089 6.871105 19 H 7.396944 6.909801 5.585572 5.456163 7.694174 20 H 6.972112 6.536637 5.243615 5.203783 7.353751 21 H 6.735878 5.997927 4.617192 4.254140 6.643269 22 H 4.653213 3.859218 2.489663 2.254499 4.529150 11 12 13 14 15 11 H 0.000000 12 H 2.458556 0.000000 13 C 4.635013 2.637817 0.000000 14 H 4.560573 2.249172 1.091024 0.000000 15 H 5.374765 3.529476 1.091629 1.764114 0.000000 16 H 5.263905 3.253387 1.088994 1.777116 1.746359 17 O 6.484966 5.065089 2.824098 3.849219 2.733407 18 C 7.699527 6.717273 4.525824 5.568228 3.973916 19 H 8.470864 7.388614 5.116736 6.152396 4.637930 20 H 8.041264 6.901614 4.567771 5.516386 3.793047 21 H 7.812824 7.158937 5.216419 6.267608 4.700326 22 H 5.715651 5.371244 4.000768 4.990507 3.727870 16 17 18 19 20 16 H 0.000000 17 O 2.279111 0.000000 18 C 4.398999 2.391847 0.000000 19 H 4.772275 2.564761 1.088213 0.000000 20 H 4.565438 2.882479 1.093238 1.765699 0.000000 21 H 5.204933 3.261443 1.091769 1.780530 1.768883 22 H 4.294908 3.131763 2.449217 3.398197 2.955346 21 22 21 H 0.000000 22 H 2.169735 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3293884 0.7413608 0.5877721 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.2704133617 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.17D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.60D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.003444 0.010237 -0.001587 Rot= 1.000000 -0.000871 -0.000375 -0.000110 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.719674012 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004124987 0.002256714 0.005647734 2 7 0.008974962 -0.005836333 -0.011917262 3 6 -0.008155523 0.007450743 0.010440212 4 6 0.003427708 -0.003854793 -0.004327539 5 6 0.000028078 -0.000046704 -0.000008146 6 6 -0.000006799 0.000003836 -0.000022438 7 6 0.000006063 -0.000005223 0.000021368 8 6 -0.000005008 0.000028384 -0.000045751 9 1 0.000002968 0.000005265 -0.000008974 10 1 0.000009886 -0.000000306 0.000000622 11 1 -0.000006345 0.000001418 0.000003649 12 1 0.000002929 -0.000000131 -0.000000020 13 6 -0.000136642 0.000150707 0.000221549 14 1 -0.000023748 0.000017076 -0.000007680 15 1 -0.000041483 -0.000088829 -0.000067242 16 1 -0.000019008 -0.000039219 -0.000041705 17 8 0.000046905 -0.000023943 -0.000002626 18 6 0.000060192 0.000023294 -0.000048096 19 1 -0.000011083 0.000012405 0.000011352 20 1 0.000008452 -0.000032046 0.000001581 21 1 -0.000017132 -0.000006528 0.000038328 22 1 -0.000020387 -0.000015788 0.000111086 ------------------------------------------------------------------- Cartesian Forces: Max 0.011917262 RMS 0.002982630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006260452 RMS 0.000925497 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 39 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.37D-04 DEPred=-1.33D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 2.8660D+00 1.0275D+00 Trust test= 1.03D+00 RLast= 3.42D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00034 0.00214 0.00523 0.01657 0.01820 Eigenvalues --- 0.01915 0.02073 0.02149 0.02217 0.02280 Eigenvalues --- 0.02464 0.02481 0.02672 0.04635 0.05751 Eigenvalues --- 0.05990 0.06144 0.06737 0.11717 0.12162 Eigenvalues --- 0.13715 0.14072 0.14510 0.15026 0.15388 Eigenvalues --- 0.15745 0.15858 0.15968 0.16363 0.19878 Eigenvalues --- 0.20418 0.21439 0.22109 0.22789 0.23476 Eigenvalues --- 0.25171 0.28407 0.31191 0.32777 0.33209 Eigenvalues --- 0.34137 0.34263 0.34574 0.34677 0.35121 Eigenvalues --- 0.35467 0.35567 0.35626 0.36284 0.37667 Eigenvalues --- 0.39385 0.43081 0.44618 0.46314 0.46790 Eigenvalues --- 0.47740 0.48201 0.67984 0.881671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.10546704D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31929 -0.31929 Iteration 1 RMS(Cart)= 0.01908877 RMS(Int)= 0.00047429 Iteration 2 RMS(Cart)= 0.00049057 RMS(Int)= 0.00001243 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001243 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60526 -0.00007 0.00038 -0.00011 0.00028 2.60554 R2 2.29601 -0.00002 0.00009 -0.00024 -0.00014 2.29587 R3 2.87273 -0.00003 -0.00007 0.00002 -0.00005 2.87268 R4 2.69083 -0.00014 -0.00067 0.00016 -0.00051 2.69032 R5 1.90654 0.00001 0.00010 0.00005 0.00014 1.90669 R6 2.66012 -0.00019 0.00025 -0.00012 0.00013 2.66025 R7 2.65034 -0.00010 -0.00011 -0.00003 -0.00014 2.65020 R8 2.64733 -0.00000 -0.00007 0.00002 -0.00005 2.64728 R9 2.84859 -0.00008 -0.00001 -0.00036 -0.00037 2.84822 R10 2.61960 0.00004 0.00018 -0.00017 0.00001 2.61961 R11 2.04899 0.00000 -0.00004 0.00004 -0.00001 2.04898 R12 2.62646 0.00006 -0.00011 0.00011 -0.00001 2.62645 R13 2.04674 -0.00000 -0.00003 0.00002 -0.00001 2.04673 R14 2.61419 0.00002 0.00006 -0.00004 0.00002 2.61421 R15 2.04692 0.00000 0.00001 -0.00001 -0.00000 2.04692 R16 2.05071 -0.00001 0.00009 -0.00006 0.00003 2.05074 R17 2.06174 -0.00002 -0.00016 0.00005 -0.00011 2.06163 R18 2.06288 0.00010 0.00050 0.00016 0.00065 2.06353 R19 2.05790 -0.00002 -0.00021 -0.00018 -0.00039 2.05751 R20 2.05642 0.00001 -0.00029 -0.00014 -0.00043 2.05599 R21 2.06592 0.00001 0.00012 0.00013 0.00025 2.06617 R22 2.06314 0.00002 0.00009 0.00025 0.00034 2.06348 A1 2.17160 -0.00002 0.00014 0.00016 0.00029 2.17189 A2 1.98921 -0.00002 -0.00070 -0.00099 -0.00170 1.98751 A3 2.12173 0.00005 0.00060 0.00085 0.00145 2.12318 A4 2.31488 -0.00012 0.00244 -0.00135 0.00103 2.31591 A5 1.98577 0.00071 -0.00042 0.00070 0.00021 1.98598 A6 1.96578 -0.00004 0.00008 -0.00028 -0.00026 1.96552 A7 2.20165 -0.00037 0.00025 -0.00039 -0.00017 2.20148 A8 1.99156 0.00027 0.00010 0.00023 0.00029 1.99185 A9 2.08882 0.00019 0.00008 -0.00002 0.00003 2.08885 A10 2.04189 -0.00005 -0.00025 0.00023 -0.00002 2.04187 A11 2.17880 -0.00019 -0.00020 -0.00025 -0.00045 2.17835 A12 2.05734 0.00024 0.00035 0.00031 0.00065 2.05799 A13 2.15046 -0.00006 0.00023 -0.00025 -0.00002 2.15045 A14 2.05373 0.00004 -0.00015 0.00020 0.00005 2.05378 A15 2.07867 0.00002 -0.00009 0.00007 -0.00002 2.07865 A16 2.07824 0.00003 -0.00021 0.00024 0.00003 2.07827 A17 2.09798 -0.00001 0.00005 0.00001 0.00007 2.09805 A18 2.10681 -0.00002 0.00014 -0.00023 -0.00009 2.10672 A19 2.08010 -0.00001 0.00013 -0.00012 0.00001 2.08011 A20 2.10975 0.00000 0.00011 -0.00023 -0.00012 2.10963 A21 2.09314 0.00001 -0.00022 0.00035 0.00013 2.09327 A22 2.12617 -0.00012 -0.00004 0.00003 -0.00000 2.12617 A23 2.07110 0.00004 0.00038 -0.00042 -0.00004 2.07106 A24 2.08569 0.00007 -0.00036 0.00041 0.00005 2.08574 A25 1.91064 0.00005 0.00011 0.00039 0.00050 1.91114 A26 1.94457 -0.00010 -0.00104 -0.00012 -0.00116 1.94340 A27 1.96045 0.00002 0.00042 -0.00013 0.00029 1.96075 A28 1.88232 0.00003 -0.00039 0.00034 -0.00006 1.88227 A29 1.90609 -0.00000 0.00095 -0.00008 0.00087 1.90696 A30 1.85743 -0.00000 -0.00006 -0.00039 -0.00045 1.85699 A31 1.89668 -0.00001 0.00021 -0.00022 -0.00001 1.89667 A32 1.89996 0.00002 0.00091 0.00160 0.00250 1.90246 A33 1.98041 -0.00004 -0.00129 -0.00211 -0.00340 1.97701 A34 1.88631 0.00002 0.00092 0.00134 0.00226 1.88857 A35 1.91156 0.00001 0.00020 -0.00022 -0.00002 1.91153 A36 1.88679 0.00001 -0.00084 -0.00021 -0.00105 1.88574 D1 -0.32642 0.00177 0.00068 -0.00193 -0.00126 -0.32768 D2 3.02955 -0.00169 -0.01141 0.00391 -0.00749 3.02206 D3 2.85337 0.00173 -0.00038 -0.00222 -0.00260 2.85077 D4 -0.07384 -0.00172 -0.01247 0.00362 -0.00884 -0.08268 D5 2.56349 0.00001 0.02936 0.02347 0.05282 2.61631 D6 -1.66915 0.00004 0.03108 0.02584 0.05692 -1.61223 D7 0.43255 0.00004 0.02982 0.02532 0.05513 0.48768 D8 -0.54112 -0.00002 0.02834 0.02320 0.05154 -0.48958 D9 1.50942 0.00001 0.03007 0.02558 0.05565 1.56507 D10 -2.67206 0.00001 0.02880 0.02506 0.05386 -2.61821 D11 -0.31416 -0.00626 -0.00000 0.00000 -0.00000 -0.31416 D12 2.77525 -0.00405 0.00787 -0.00415 0.00372 2.77898 D13 2.61491 -0.00277 0.01192 -0.00571 0.00622 2.62113 D14 -0.57886 -0.00055 0.01979 -0.00985 0.00995 -0.56892 D15 3.06059 0.00138 0.00388 0.00052 0.00440 3.06499 D16 -0.19262 0.00150 0.00285 0.00360 0.00645 -0.18617 D17 -0.02618 -0.00095 -0.00439 0.00487 0.00048 -0.02570 D18 3.00379 -0.00083 -0.00542 0.00795 0.00253 3.00632 D19 -3.08901 -0.00106 -0.00275 -0.00062 -0.00338 -3.09239 D20 0.02947 -0.00120 -0.00341 0.00064 -0.00277 0.02670 D21 0.00409 0.00098 0.00457 -0.00449 0.00008 0.00416 D22 3.12257 0.00084 0.00391 -0.00323 0.00069 3.12325 D23 0.01860 0.00038 0.00184 -0.00226 -0.00042 0.01818 D24 3.13239 0.00025 0.00136 -0.00124 0.00012 3.13251 D25 -3.01938 0.00030 0.00283 -0.00508 -0.00225 -3.02163 D26 0.09441 0.00016 0.00235 -0.00406 -0.00172 0.09270 D27 -2.79417 -0.00005 -0.02926 0.01870 -0.01056 -2.80473 D28 -0.71371 -0.00005 -0.03032 0.01929 -0.01103 -0.72474 D29 1.36845 -0.00010 -0.03083 0.01862 -0.01221 1.35625 D30 0.23490 0.00005 -0.03033 0.02180 -0.00853 0.22636 D31 2.31536 0.00005 -0.03140 0.02239 -0.00900 2.30636 D32 -1.88566 -0.00000 -0.03190 0.02172 -0.01018 -1.89584 D33 0.01191 0.00020 0.00076 -0.00097 -0.00022 0.01169 D34 3.13500 -0.00007 -0.00019 0.00025 0.00005 3.13505 D35 -3.10150 0.00034 0.00125 -0.00201 -0.00076 -3.10227 D36 0.02159 0.00007 0.00030 -0.00079 -0.00049 0.02109 D37 -0.03454 -0.00021 -0.00077 0.00155 0.00078 -0.03375 D38 3.12812 -0.00033 -0.00160 0.00165 0.00005 3.12817 D39 3.12565 0.00006 0.00019 0.00032 0.00051 3.12616 D40 0.00513 -0.00006 -0.00064 0.00042 -0.00023 0.00490 D41 0.02706 -0.00038 -0.00189 0.00116 -0.00073 0.02633 D42 -3.09123 -0.00024 -0.00124 -0.00010 -0.00134 -3.09257 D43 -3.13539 -0.00026 -0.00106 0.00106 -0.00000 -3.13540 D44 0.02950 -0.00012 -0.00041 -0.00020 -0.00061 0.02889 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.104656 0.001800 NO RMS Displacement 0.019089 0.001200 NO Predicted change in Energy=-5.595070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488000 0.407892 0.327297 2 7 0 0.145761 -0.494154 1.155386 3 6 0 1.298092 -0.397700 1.985826 4 6 0 2.303080 0.584357 1.900374 5 6 0 3.306961 0.553383 2.876969 6 6 0 3.356745 -0.397109 3.884809 7 6 0 2.377063 -1.381766 3.933601 8 6 0 1.355993 -1.364171 3.000408 9 1 0 0.563443 -2.102966 3.061383 10 1 0 2.394848 -2.145983 4.701024 11 1 0 4.159363 -0.378996 4.611821 12 1 0 4.091387 1.299497 2.816622 13 6 0 2.449013 1.569980 0.769469 14 1 0 3.463128 1.972176 0.765497 15 1 0 2.273945 1.094125 -0.197652 16 1 0 1.737365 2.390853 0.841440 17 8 0 -0.346681 1.613042 0.387888 18 6 0 -1.443628 -0.234259 -0.665319 19 1 0 -2.247571 0.467125 -0.878498 20 1 0 -0.907932 -0.433456 -1.597419 21 1 0 -1.865997 -1.176420 -0.309951 22 1 0 -0.169287 -1.445451 1.037876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378793 0.000000 3 C 2.567064 1.423657 0.000000 4 C 3.208713 2.524325 1.407742 0.000000 5 C 4.574245 3.748915 2.394629 1.400883 0.000000 6 C 5.299621 4.215399 2.800749 2.451830 1.386238 7 C 4.941345 3.672199 2.434419 2.829333 2.392903 8 C 3.699465 2.371855 1.402425 2.429775 2.738343 9 H 3.858130 2.528945 2.145802 3.405287 3.823230 10 H 5.827742 4.512037 3.410523 3.912392 3.383150 11 H 6.369797 5.298037 3.883693 3.424292 2.146074 12 H 5.287956 4.641643 3.372417 2.132833 1.084275 13 C 3.189359 3.116818 2.583778 1.507215 2.492208 14 H 4.272051 4.152075 3.434079 2.135345 2.548661 15 H 2.893929 2.980354 2.818759 2.159265 3.288285 16 H 3.024686 3.309838 3.046081 2.169056 3.159637 17 O 1.214919 2.296046 3.049880 3.219789 4.546152 18 C 1.520155 2.430776 3.817369 4.614188 5.977983 19 H 2.133903 3.284628 4.639396 5.333320 6.705505 20 H 2.142135 2.948201 4.208023 4.856037 6.225698 21 H 2.194313 2.580673 3.986033 5.036574 6.317291 22 H 2.010319 1.008975 2.037055 3.313099 4.411564 6 7 8 9 10 6 C 0.000000 7 C 1.389859 0.000000 8 C 2.391732 1.383381 0.000000 9 H 3.374983 2.137781 1.085205 0.000000 10 H 2.156389 1.083181 2.140688 2.458519 0.000000 11 H 1.083083 2.154558 3.380252 4.278617 2.498742 12 H 2.135227 3.372791 3.822471 4.907448 4.277913 13 C 3.794570 4.327784 3.844610 4.722158 5.410031 14 H 3.918538 4.739763 4.534982 5.503276 5.795587 15 H 4.479143 4.817460 4.136839 4.875296 5.874516 16 H 4.433647 4.919688 4.348194 5.147878 5.992625 17 O 5.475813 5.381426 4.311399 4.667400 6.344241 18 C 6.616175 6.088064 4.748909 4.626955 6.869223 19 H 7.405698 6.925456 5.602252 5.479949 7.714367 20 H 6.945763 6.502512 5.208800 5.163008 7.315154 21 H 6.743914 6.004454 4.623305 4.257530 6.648663 22 H 4.651554 3.856576 2.486889 2.250289 4.525946 11 12 13 14 15 11 H 0.000000 12 H 2.458597 0.000000 13 C 4.635458 2.638444 0.000000 14 H 4.561465 2.248182 1.090966 0.000000 15 H 5.371770 3.525780 1.091975 1.764310 0.000000 16 H 5.268198 3.260955 1.088787 1.777447 1.746177 17 O 6.489550 5.068876 2.821944 3.845284 2.734925 18 C 7.698224 6.716600 4.523997 5.567032 3.975382 19 H 8.479878 7.384385 5.098038 6.130252 4.615278 20 H 8.014680 6.890579 4.570010 5.520562 3.796998 21 H 7.820785 7.169104 5.227540 6.282501 4.723040 22 H 5.713809 5.371408 4.002545 4.994878 3.734348 16 17 18 19 20 16 H 0.000000 17 O 2.270230 0.000000 18 C 4.390928 2.392710 0.000000 19 H 4.747487 2.555434 1.087984 0.000000 20 H 4.574095 2.905960 1.093371 1.767067 0.000000 21 H 5.199553 3.252138 1.091947 1.780474 1.768462 22 H 4.288489 3.131826 2.447816 3.413166 2.917963 21 22 21 H 0.000000 22 H 2.183539 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3299466 0.7413755 0.5876742 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.2901786367 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.16D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.60D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.001025 0.002874 -0.000007 Rot= 1.000000 -0.000573 -0.000148 -0.000328 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.719679274 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004133345 0.002135290 0.005552827 2 7 0.008727162 -0.005707236 -0.011608640 3 6 -0.007926064 0.007298229 0.010181871 4 6 0.003289015 -0.003748053 -0.004154406 5 6 -0.000002235 0.000006453 -0.000005614 6 6 -0.000010460 -0.000029534 0.000003642 7 6 0.000033062 0.000013737 0.000013742 8 6 -0.000020204 0.000016355 -0.000002047 9 1 0.000007588 -0.000001290 0.000006784 10 1 -0.000007207 -0.000001500 -0.000001293 11 1 -0.000000035 0.000006498 -0.000000095 12 1 -0.000000849 0.000001988 -0.000004707 13 6 -0.000004657 -0.000087009 -0.000013113 14 1 -0.000004138 0.000024462 0.000003045 15 1 0.000018148 0.000025525 0.000024693 16 1 0.000008252 0.000046942 0.000007136 17 8 -0.000016407 -0.000001907 0.000000159 18 6 0.000046871 0.000003066 -0.000061185 19 1 -0.000026318 -0.000006160 0.000018833 20 1 -0.000011106 -0.000006446 0.000009802 21 1 -0.000002192 -0.000000221 0.000035868 22 1 0.000035119 0.000010812 -0.000007304 ------------------------------------------------------------------- Cartesian Forces: Max 0.011608640 RMS 0.002907363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006282745 RMS 0.000925590 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 39 out of 41 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= -5.26D-06 DEPred=-5.60D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 2.8660D+00 4.1126D-01 Trust test= 9.40D-01 RLast= 1.37D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00035 0.00209 0.00549 0.01645 0.01823 Eigenvalues --- 0.01914 0.02085 0.02139 0.02221 0.02280 Eigenvalues --- 0.02448 0.02465 0.02660 0.04638 0.05773 Eigenvalues --- 0.05980 0.06145 0.06758 0.11707 0.12164 Eigenvalues --- 0.13708 0.14101 0.14514 0.15016 0.15394 Eigenvalues --- 0.15744 0.15861 0.15962 0.16362 0.19885 Eigenvalues --- 0.20408 0.21435 0.22140 0.22785 0.23464 Eigenvalues --- 0.25161 0.28436 0.31220 0.32846 0.33202 Eigenvalues --- 0.34137 0.34255 0.34573 0.34676 0.35116 Eigenvalues --- 0.35470 0.35566 0.35626 0.36289 0.37688 Eigenvalues --- 0.39475 0.43044 0.44622 0.46340 0.46796 Eigenvalues --- 0.47718 0.48214 0.69534 0.881651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.25339036D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93697 0.07192 -0.00889 Iteration 1 RMS(Cart)= 0.00104671 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60554 -0.00004 -0.00001 -0.00015 -0.00016 2.60539 R2 2.29587 -0.00000 0.00001 -0.00000 0.00001 2.29587 R3 2.87268 -0.00000 0.00000 0.00006 0.00006 2.87274 R4 2.69032 0.00004 0.00001 0.00008 0.00010 2.69042 R5 1.90669 -0.00002 -0.00001 -0.00005 -0.00006 1.90663 R6 2.66025 -0.00001 -0.00000 -0.00003 -0.00003 2.66021 R7 2.65020 -0.00002 0.00001 0.00001 0.00001 2.65021 R8 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R9 2.84822 -0.00001 0.00002 -0.00005 -0.00002 2.84820 R10 2.61961 0.00003 0.00000 0.00001 0.00001 2.61962 R11 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R12 2.62645 -0.00001 -0.00000 -0.00004 -0.00004 2.62641 R13 2.04673 -0.00000 -0.00000 0.00000 0.00000 2.04673 R14 2.61421 0.00001 0.00000 0.00003 0.00003 2.61424 R15 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04691 R16 2.05074 -0.00000 0.00000 -0.00001 -0.00001 2.05073 R17 2.06163 0.00001 0.00000 0.00001 0.00001 2.06163 R18 2.06353 -0.00004 -0.00003 -0.00006 -0.00008 2.06345 R19 2.05751 0.00003 0.00002 0.00006 0.00008 2.05759 R20 2.05599 0.00001 0.00002 0.00004 0.00006 2.05605 R21 2.06617 -0.00001 -0.00001 -0.00006 -0.00007 2.06610 R22 2.06348 0.00001 -0.00002 0.00003 0.00002 2.06350 A1 2.17189 0.00005 -0.00001 0.00010 0.00009 2.17198 A2 1.98751 -0.00007 0.00009 -0.00023 -0.00015 1.98736 A3 2.12318 0.00002 -0.00007 0.00012 0.00004 2.12322 A4 2.31591 0.00026 0.00000 0.00015 0.00015 2.31606 A5 1.98598 0.00046 -0.00002 0.00001 -0.00001 1.98597 A6 1.96552 -0.00019 0.00002 -0.00041 -0.00039 1.96512 A7 2.20148 0.00006 0.00002 0.00011 0.00012 2.20161 A8 1.99185 -0.00004 -0.00002 -0.00008 -0.00009 1.99176 A9 2.08885 0.00007 0.00000 -0.00003 -0.00003 2.08882 A10 2.04187 -0.00006 -0.00001 -0.00001 -0.00001 2.04186 A11 2.17835 0.00013 0.00002 0.00015 0.00017 2.17853 A12 2.05799 -0.00006 -0.00003 -0.00010 -0.00013 2.05786 A13 2.15045 0.00001 0.00001 0.00003 0.00004 2.15049 A14 2.05378 -0.00001 -0.00001 -0.00003 -0.00003 2.05374 A15 2.07865 -0.00001 -0.00000 -0.00001 -0.00001 2.07864 A16 2.07827 0.00000 -0.00001 -0.00001 -0.00001 2.07826 A17 2.09805 -0.00001 -0.00000 -0.00003 -0.00003 2.09802 A18 2.10672 0.00000 0.00001 0.00004 0.00005 2.10677 A19 2.08011 -0.00000 0.00000 -0.00003 -0.00003 2.08008 A20 2.10963 0.00001 0.00001 0.00005 0.00006 2.10969 A21 2.09327 -0.00001 -0.00001 -0.00002 -0.00003 2.09323 A22 2.12617 -0.00003 -0.00000 0.00005 0.00005 2.12622 A23 2.07106 0.00002 0.00001 -0.00002 -0.00001 2.07105 A24 2.08574 0.00001 -0.00001 -0.00003 -0.00004 2.08570 A25 1.91114 0.00000 -0.00003 0.00001 -0.00002 1.91112 A26 1.94340 0.00002 0.00004 0.00018 0.00023 1.94363 A27 1.96075 0.00001 -0.00001 -0.00001 -0.00002 1.96072 A28 1.88227 -0.00001 -0.00001 -0.00001 -0.00001 1.88225 A29 1.90696 -0.00003 -0.00003 -0.00025 -0.00028 1.90668 A30 1.85699 -0.00000 0.00003 0.00007 0.00010 1.85709 A31 1.89667 0.00001 0.00001 -0.00001 -0.00000 1.89667 A32 1.90246 0.00003 -0.00013 0.00036 0.00023 1.90269 A33 1.97701 -0.00005 0.00018 -0.00044 -0.00026 1.97675 A34 1.88857 0.00001 -0.00012 0.00020 0.00008 1.88865 A35 1.91153 -0.00000 0.00001 -0.00024 -0.00023 1.91130 A36 1.88574 0.00001 0.00004 0.00016 0.00020 1.88594 D1 -0.32768 0.00171 0.00010 -0.00040 -0.00031 -0.32798 D2 3.02206 -0.00172 0.00015 0.00129 0.00145 3.02351 D3 2.85077 0.00172 0.00015 0.00007 0.00022 2.85099 D4 -0.08268 -0.00170 0.00021 0.00176 0.00197 -0.08071 D5 2.61631 -0.00003 -0.00251 -0.00056 -0.00307 2.61324 D6 -1.61223 -0.00000 -0.00272 -0.00013 -0.00285 -1.61508 D7 0.48768 0.00000 -0.00264 0.00004 -0.00260 0.48508 D8 -0.48958 -0.00002 -0.00246 -0.00011 -0.00257 -0.49215 D9 1.56507 0.00002 -0.00267 0.00033 -0.00234 1.56273 D10 -2.61821 0.00002 -0.00259 0.00049 -0.00210 -2.62031 D11 -0.31416 -0.00628 0.00000 0.00000 0.00000 -0.31416 D12 2.77898 -0.00413 -0.00002 0.00003 0.00001 2.77899 D13 2.62113 -0.00283 -0.00006 -0.00165 -0.00170 2.61943 D14 -0.56892 -0.00068 -0.00008 -0.00162 -0.00169 -0.57061 D15 3.06499 0.00129 -0.00017 0.00045 0.00028 3.06527 D16 -0.18617 0.00135 -0.00033 0.00100 0.00067 -0.18550 D17 -0.02570 -0.00097 -0.00015 0.00042 0.00026 -0.02543 D18 3.00632 -0.00091 -0.00031 0.00097 0.00066 3.00698 D19 -3.09239 -0.00101 0.00014 -0.00039 -0.00025 -3.09264 D20 0.02670 -0.00117 0.00008 -0.00025 -0.00017 0.02653 D21 0.00416 0.00099 0.00012 -0.00036 -0.00024 0.00393 D22 3.12325 0.00083 0.00007 -0.00022 -0.00015 3.12310 D23 0.01818 0.00040 0.00008 -0.00016 -0.00009 0.01810 D24 3.13251 0.00025 0.00003 -0.00005 -0.00002 3.13249 D25 -3.02163 0.00034 0.00022 -0.00069 -0.00047 -3.02210 D26 0.09270 0.00019 0.00017 -0.00058 -0.00041 0.09229 D27 -2.80473 -0.00004 -0.00015 -0.00085 -0.00100 -2.80574 D28 -0.72474 -0.00003 -0.00015 -0.00075 -0.00089 -0.72563 D29 1.35625 -0.00001 -0.00009 -0.00054 -0.00062 1.35562 D30 0.22636 0.00002 -0.00031 -0.00029 -0.00060 0.22577 D31 2.30636 0.00002 -0.00031 -0.00018 -0.00049 2.30587 D32 -1.89584 0.00005 -0.00025 0.00003 -0.00022 -1.89606 D33 0.01169 0.00020 0.00003 -0.00016 -0.00013 0.01156 D34 3.13505 -0.00007 -0.00001 0.00008 0.00007 3.13513 D35 -3.10227 0.00035 0.00008 -0.00028 -0.00019 -3.10246 D36 0.02109 0.00008 0.00004 -0.00003 0.00001 0.02110 D37 -0.03375 -0.00022 -0.00007 0.00024 0.00017 -0.03359 D38 3.12817 -0.00032 -0.00005 0.00025 0.00020 3.12837 D39 3.12616 0.00005 -0.00003 -0.00001 -0.00004 3.12612 D40 0.00490 -0.00005 -0.00000 0.00000 -0.00000 0.00490 D41 0.02633 -0.00038 -0.00001 0.00002 0.00002 0.02635 D42 -3.09257 -0.00022 0.00005 -0.00012 -0.00007 -3.09264 D43 -3.13540 -0.00027 -0.00003 0.00001 -0.00002 -3.13541 D44 0.02889 -0.00011 0.00003 -0.00013 -0.00011 0.02878 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004054 0.001800 NO RMS Displacement 0.001046 0.001200 YES Predicted change in Energy=-1.471176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487915 0.407883 0.326863 2 7 0 0.145674 -0.493872 1.155264 3 6 0 1.298021 -0.397443 1.985772 4 6 0 2.303325 0.584255 1.900214 5 6 0 3.307253 0.552970 2.876754 6 6 0 3.356757 -0.397423 3.884713 7 6 0 2.376620 -1.381584 3.933781 8 6 0 1.355521 -1.363685 3.000605 9 1 0 0.562664 -2.102129 3.061762 10 1 0 2.393999 -2.145635 4.701377 11 1 0 4.159419 -0.379457 4.611680 12 1 0 4.091931 1.298810 2.816294 13 6 0 2.449445 1.570190 0.769621 14 1 0 3.463448 1.972684 0.766202 15 1 0 2.274876 1.094777 -0.197759 16 1 0 1.737730 2.391054 0.841715 17 8 0 -0.346735 1.613072 0.387105 18 6 0 -1.443810 -0.234717 -0.665258 19 1 0 -2.249368 0.465490 -0.876352 20 1 0 -0.909255 -0.431986 -1.598380 21 1 0 -1.864150 -1.177876 -0.310105 22 1 0 -0.168361 -1.445377 1.036984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378711 0.000000 3 C 2.567119 1.423709 0.000000 4 C 3.208982 2.524434 1.407724 0.000000 5 C 4.574527 3.748998 2.394608 1.400885 0.000000 6 C 5.299842 4.215478 2.800781 2.451866 1.386246 7 C 4.941418 3.672236 2.434471 2.829362 2.392881 8 C 3.699407 2.371833 1.402433 2.429746 2.738277 9 H 3.857920 2.528855 2.145800 3.405253 3.823159 10 H 5.827715 4.512007 3.410551 3.912420 3.383156 11 H 6.370030 5.298118 3.883725 3.424306 2.146060 12 H 5.288290 4.641732 3.372384 2.132815 1.084275 13 C 3.189840 3.117119 2.583869 1.507203 2.492104 14 H 4.272575 4.152456 3.434229 2.135323 2.548415 15 H 2.894835 2.981271 2.819357 2.159382 3.288158 16 H 3.025151 3.309947 3.045968 2.169064 3.159642 17 O 1.214925 2.296028 3.050103 3.220370 4.546845 18 C 1.520189 2.430621 3.817339 4.614476 5.978202 19 H 2.133955 3.283910 4.639006 5.333896 6.705930 20 H 2.142304 2.949450 4.209442 4.857322 6.227030 21 H 2.194169 2.579643 3.984903 5.035719 6.316273 22 H 2.010214 1.008945 2.036821 3.312673 4.411126 6 7 8 9 10 6 C 0.000000 7 C 1.389838 0.000000 8 C 2.391706 1.383395 0.000000 9 H 3.374941 2.137765 1.085201 0.000000 10 H 2.156407 1.083180 2.140679 2.458458 0.000000 11 H 1.083083 2.154571 3.380253 4.278608 2.498827 12 H 2.135229 3.372770 3.822406 4.907378 4.277933 13 C 3.794538 4.327838 3.844682 4.722264 5.410096 14 H 3.918405 4.739817 4.535115 5.503475 5.795677 15 H 4.479252 4.817918 4.137485 4.876100 5.875031 16 H 4.433586 4.919537 4.347983 5.147628 5.992430 17 O 5.476423 5.381779 4.311513 4.667281 6.344481 18 C 6.616204 6.087869 4.748619 4.626429 6.868854 19 H 7.405472 6.924510 5.601063 5.478041 7.712970 20 H 6.947256 6.504116 5.210368 5.164576 7.316763 21 H 6.742661 6.003016 4.621862 4.255956 6.647055 22 H 4.651261 3.856479 2.486905 2.250655 4.525906 11 12 13 14 15 11 H 0.000000 12 H 2.458566 0.000000 13 C 4.635359 2.638234 0.000000 14 H 4.561211 2.247660 1.090970 0.000000 15 H 5.371738 3.525313 1.091931 1.764268 0.000000 16 H 5.268106 3.261015 1.088831 1.777312 1.746243 17 O 6.490195 5.069662 2.822548 3.845845 2.735606 18 C 7.698260 6.716944 4.524820 5.568023 3.976775 19 H 8.479681 7.385265 5.099847 6.132364 4.617930 20 H 8.016175 6.891796 4.571323 5.522157 3.798873 21 H 7.819515 7.168210 5.227310 6.282337 4.723252 22 H 5.713520 5.370902 4.002254 4.994647 3.734486 16 17 18 19 20 16 H 0.000000 17 O 2.270885 0.000000 18 C 4.391792 2.392774 0.000000 19 H 4.749369 2.556029 1.088014 0.000000 20 H 4.574948 2.905312 1.093334 1.767113 0.000000 21 H 5.199758 3.252390 1.091956 1.780359 1.768567 22 H 4.288300 3.131816 2.447467 3.412164 2.919080 21 22 21 H 0.000000 22 H 2.182179 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3297121 0.7413383 0.5876233 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.2786360712 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.16D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.59D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000039 -0.000084 -0.000240 Rot= 1.000000 0.000049 0.000013 0.000043 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.719679434 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004173786 0.002159706 0.005528384 2 7 0.008808802 -0.005745355 -0.011579780 3 6 -0.007915239 0.007310920 0.010185604 4 6 0.003287095 -0.003729409 -0.004138734 5 6 0.000005920 0.000001859 0.000003148 6 6 -0.000007171 -0.000008372 0.000000978 7 6 0.000015426 0.000007610 0.000002684 8 6 -0.000011350 0.000006984 -0.000007453 9 1 0.000003635 0.000000500 0.000004878 10 1 -0.000002790 -0.000001293 -0.000000833 11 1 0.000000314 0.000002008 -0.000000441 12 1 -0.000000814 0.000000183 -0.000001941 13 6 -0.000009984 -0.000030610 0.000004096 14 1 0.000000425 0.000011546 -0.000000926 15 1 0.000001522 0.000007332 0.000007461 16 1 0.000005041 0.000014109 -0.000000260 17 8 0.000000403 -0.000003944 -0.000004757 18 6 0.000005471 0.000008700 -0.000014181 19 1 -0.000004437 -0.000002491 0.000003724 20 1 -0.000000198 -0.000002914 0.000002693 21 1 0.000000124 -0.000003140 0.000007961 22 1 -0.000008411 -0.000003928 -0.000002305 ------------------------------------------------------------------- Cartesian Forces: Max 0.011579780 RMS 0.002910368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006269461 RMS 0.000923376 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 39 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.60D-07 DEPred=-1.47D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.62D-03 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00035 0.00224 0.00626 0.01613 0.01731 Eigenvalues --- 0.01909 0.02020 0.02136 0.02216 0.02277 Eigenvalues --- 0.02338 0.02464 0.02645 0.04666 0.05731 Eigenvalues --- 0.05992 0.06140 0.06450 0.11770 0.12142 Eigenvalues --- 0.13714 0.13863 0.14348 0.14996 0.15397 Eigenvalues --- 0.15633 0.15859 0.15916 0.16360 0.19888 Eigenvalues --- 0.20406 0.21442 0.22116 0.22798 0.23375 Eigenvalues --- 0.25124 0.28509 0.31228 0.32773 0.33090 Eigenvalues --- 0.34134 0.34237 0.34468 0.34672 0.35105 Eigenvalues --- 0.35456 0.35563 0.35626 0.36269 0.37183 Eigenvalues --- 0.39825 0.43420 0.44858 0.46259 0.46726 Eigenvalues --- 0.47871 0.48221 0.69808 0.881871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.24486355D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90515 0.08778 0.00539 0.00168 Iteration 1 RMS(Cart)= 0.00040848 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60539 0.00001 0.00001 0.00003 0.00004 2.60543 R2 2.29587 -0.00000 -0.00000 -0.00002 -0.00002 2.29586 R3 2.87274 -0.00000 -0.00001 0.00002 0.00002 2.87276 R4 2.69042 0.00003 -0.00000 0.00008 0.00008 2.69050 R5 1.90663 0.00001 0.00000 0.00001 0.00001 1.90664 R6 2.66021 -0.00002 0.00000 -0.00000 -0.00000 2.66021 R7 2.65021 -0.00003 0.00000 -0.00001 -0.00001 2.65021 R8 2.64729 0.00001 0.00000 0.00002 0.00002 2.64731 R9 2.84820 -0.00001 0.00000 -0.00004 -0.00003 2.84817 R10 2.61962 0.00003 -0.00000 0.00000 -0.00000 2.61962 R11 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R12 2.62641 0.00001 0.00000 -0.00003 -0.00003 2.62639 R13 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R14 2.61424 0.00000 -0.00000 0.00002 0.00001 2.61425 R15 2.04691 0.00000 0.00000 0.00000 0.00000 2.04691 R16 2.05073 -0.00000 0.00000 -0.00001 -0.00001 2.05073 R17 2.06163 0.00000 0.00000 0.00002 0.00002 2.06165 R18 2.06345 -0.00001 0.00000 -0.00005 -0.00005 2.06340 R19 2.05759 0.00001 -0.00000 0.00003 0.00003 2.05762 R20 2.05605 0.00000 -0.00000 0.00001 0.00001 2.05606 R21 2.06610 -0.00000 0.00000 -0.00002 -0.00001 2.06609 R22 2.06350 0.00000 -0.00000 0.00002 0.00001 2.06351 A1 2.17198 0.00001 -0.00001 0.00006 0.00005 2.17203 A2 1.98736 -0.00001 0.00003 -0.00010 -0.00007 1.98730 A3 2.12322 0.00000 -0.00002 0.00003 0.00002 2.12324 A4 2.31606 0.00018 -0.00003 0.00017 0.00014 2.31619 A5 1.98597 0.00048 0.00000 -0.00006 -0.00006 1.98591 A6 1.96512 -0.00013 0.00004 -0.00002 0.00002 1.96514 A7 2.20161 0.00000 -0.00001 0.00005 0.00004 2.20165 A8 1.99176 0.00000 0.00001 -0.00003 -0.00003 1.99173 A9 2.08882 0.00009 0.00000 -0.00002 -0.00002 2.08881 A10 2.04186 -0.00006 0.00000 -0.00000 -0.00000 2.04186 A11 2.17853 0.00007 -0.00001 0.00009 0.00007 2.17860 A12 2.05786 -0.00001 0.00001 -0.00006 -0.00005 2.05781 A13 2.15049 -0.00000 -0.00001 0.00002 0.00001 2.15050 A14 2.05374 0.00001 0.00000 -0.00002 -0.00002 2.05372 A15 2.07864 -0.00000 0.00000 0.00000 0.00000 2.07865 A16 2.07826 0.00001 0.00000 -0.00001 -0.00001 2.07825 A17 2.09802 -0.00001 0.00000 -0.00002 -0.00001 2.09800 A18 2.10677 -0.00000 -0.00000 0.00003 0.00003 2.10679 A19 2.08008 0.00000 0.00000 -0.00000 0.00000 2.08008 A20 2.10969 0.00001 -0.00001 0.00004 0.00003 2.10973 A21 2.09323 -0.00001 0.00000 -0.00004 -0.00004 2.09320 A22 2.12622 -0.00005 -0.00000 0.00002 0.00002 2.12624 A23 2.07105 0.00002 -0.00000 0.00004 0.00004 2.07109 A24 2.08570 0.00002 0.00001 -0.00006 -0.00006 2.08564 A25 1.91112 0.00001 -0.00000 0.00002 0.00002 1.91114 A26 1.94363 0.00000 -0.00001 0.00011 0.00010 1.94373 A27 1.96072 0.00001 -0.00000 0.00002 0.00002 1.96074 A28 1.88225 -0.00000 0.00000 0.00001 0.00002 1.88227 A29 1.90668 -0.00001 0.00002 -0.00018 -0.00017 1.90652 A30 1.85709 -0.00000 -0.00001 0.00002 0.00001 1.85710 A31 1.89667 0.00000 -0.00000 0.00003 0.00002 1.89670 A32 1.90269 0.00000 -0.00004 0.00010 0.00006 1.90274 A33 1.97675 -0.00001 0.00006 -0.00016 -0.00011 1.97664 A34 1.88865 0.00000 -0.00003 0.00008 0.00005 1.88870 A35 1.91130 0.00000 0.00002 -0.00007 -0.00005 1.91126 A36 1.88594 0.00000 -0.00001 0.00004 0.00003 1.88597 D1 -0.32798 0.00172 0.00003 0.00041 0.00044 -0.32754 D2 3.02351 -0.00171 -0.00002 -0.00013 -0.00016 3.02335 D3 2.85099 0.00172 -0.00000 0.00042 0.00042 2.85140 D4 -0.08071 -0.00171 -0.00006 -0.00012 -0.00018 -0.08089 D5 2.61324 -0.00000 -0.00024 -0.00016 -0.00039 2.61284 D6 -1.61508 0.00000 -0.00030 0.00001 -0.00029 -1.61536 D7 0.48508 0.00000 -0.00030 0.00002 -0.00028 0.48480 D8 -0.49215 -0.00000 -0.00027 -0.00015 -0.00042 -0.49257 D9 1.56273 0.00000 -0.00033 0.00002 -0.00031 1.56241 D10 -2.62031 0.00000 -0.00033 0.00003 -0.00031 -2.62061 D11 -0.31416 -0.00627 -0.00000 0.00000 -0.00000 -0.31416 D12 2.77899 -0.00412 -0.00007 -0.00001 -0.00007 2.77892 D13 2.61943 -0.00281 0.00005 0.00053 0.00058 2.62001 D14 -0.57061 -0.00066 -0.00001 0.00053 0.00051 -0.57009 D15 3.06527 0.00129 -0.00008 0.00019 0.00011 3.06538 D16 -0.18550 0.00135 -0.00012 0.00044 0.00032 -0.18518 D17 -0.02543 -0.00097 -0.00001 0.00019 0.00018 -0.02525 D18 3.00698 -0.00091 -0.00005 0.00044 0.00039 3.00738 D19 -3.09264 -0.00101 0.00006 -0.00018 -0.00012 -3.09276 D20 0.02653 -0.00117 0.00005 -0.00012 -0.00006 0.02647 D21 0.00393 0.00099 -0.00000 -0.00018 -0.00018 0.00374 D22 3.12310 0.00083 -0.00001 -0.00012 -0.00013 3.12297 D23 0.01810 0.00040 0.00000 -0.00007 -0.00007 0.01803 D24 3.13249 0.00025 -0.00001 -0.00003 -0.00003 3.13245 D25 -3.02210 0.00034 0.00005 -0.00031 -0.00027 -3.02237 D26 0.09229 0.00019 0.00004 -0.00027 -0.00024 0.09205 D27 -2.80574 -0.00003 0.00032 -0.00020 0.00013 -2.80561 D28 -0.72563 -0.00003 0.00032 -0.00010 0.00022 -0.72541 D29 1.35562 -0.00002 0.00031 0.00001 0.00032 1.35594 D30 0.22577 0.00002 0.00028 0.00006 0.00034 0.22611 D31 2.30587 0.00003 0.00028 0.00016 0.00043 2.30630 D32 -1.89606 0.00003 0.00026 0.00027 0.00053 -1.89553 D33 0.01156 0.00020 0.00001 -0.00007 -0.00006 0.01150 D34 3.13513 -0.00007 -0.00001 0.00002 0.00002 3.13514 D35 -3.10246 0.00035 0.00002 -0.00011 -0.00009 -3.10255 D36 0.02110 0.00008 0.00000 -0.00002 -0.00002 0.02109 D37 -0.03359 -0.00022 -0.00002 0.00008 0.00007 -0.03352 D38 3.12837 -0.00032 -0.00001 0.00009 0.00008 3.12845 D39 3.12612 0.00006 -0.00000 -0.00001 -0.00001 3.12612 D40 0.00490 -0.00005 0.00001 0.00000 0.00001 0.00491 D41 0.02635 -0.00037 0.00001 0.00004 0.00005 0.02640 D42 -3.09264 -0.00022 0.00002 -0.00003 -0.00000 -3.09264 D43 -3.13541 -0.00027 0.00001 0.00003 0.00004 -3.13538 D44 0.02878 -0.00011 0.00002 -0.00003 -0.00002 0.02876 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001617 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-3.172811D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3787 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2149 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5202 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4237 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0089 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4024 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5072 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3862 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3898 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0831 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3834 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0852 -DE/DX = 0.0 ! ! R17 R(13,14) 1.091 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0919 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0888 -DE/DX = 0.0 ! ! R20 R(18,19) 1.088 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0933 -DE/DX = 0.0 ! ! R22 R(18,21) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,17) 124.4453 -DE/DX = 0.0 ! ! A2 A(2,1,18) 113.8675 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.6517 -DE/DX = 0.0 ! ! A4 A(1,2,3) 132.7002 -DE/DX = 0.0002 ! ! A5 A(1,2,22) 113.7875 -DE/DX = 0.0005 ! ! A6 A(3,2,22) 112.5932 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 126.1427 -DE/DX = 0.0 ! ! A8 A(2,3,8) 114.1195 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.6808 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 116.99 -DE/DX = -0.0001 ! ! A11 A(3,4,13) 124.8203 -DE/DX = 0.0001 ! ! A12 A(5,4,13) 117.9069 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.2138 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.6708 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.0974 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.0753 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.2075 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.709 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.1798 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.8766 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.9334 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.8233 -DE/DX = -0.0001 ! ! A23 A(3,8,9) 118.6626 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.5018 -DE/DX = 0.0 ! ! A25 A(4,13,14) 109.4993 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.3618 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.3412 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.8451 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.245 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.4033 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.6714 -DE/DX = 0.0 ! ! A32 A(1,18,20) 109.016 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.2595 -DE/DX = 0.0 ! ! A34 A(19,18,20) 108.2114 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.5094 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.0562 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -18.792 -DE/DX = 0.0017 ! ! D2 D(17,1,2,22) 173.2342 -DE/DX = -0.0017 ! ! D3 D(18,1,2,3) 163.3495 -DE/DX = 0.0017 ! ! D4 D(18,1,2,22) -4.6243 -DE/DX = -0.0017 ! ! D5 D(2,1,18,19) 149.7275 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -92.5371 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 27.7929 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -28.1979 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 89.5376 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -150.1324 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -18.0001 -DE/DX = -0.0063 ! ! D12 D(1,2,3,8) 159.2244 -DE/DX = -0.0041 ! ! D13 D(22,2,3,4) 150.0822 -DE/DX = -0.0028 ! ! D14 D(22,2,3,8) -32.6933 -DE/DX = -0.0007 ! ! D15 D(2,3,4,5) 175.6269 -DE/DX = 0.0013 ! ! D16 D(2,3,4,13) -10.6283 -DE/DX = 0.0013 ! ! D17 D(8,3,4,5) -1.4573 -DE/DX = -0.001 ! ! D18 D(8,3,4,13) 172.2875 -DE/DX = -0.0009 ! ! D19 D(2,3,8,7) -177.1954 -DE/DX = -0.001 ! ! D20 D(2,3,8,9) 1.5202 -DE/DX = -0.0012 ! ! D21 D(4,3,8,7) 0.225 -DE/DX = 0.001 ! ! D22 D(4,3,8,9) 178.9405 -DE/DX = 0.0008 ! ! D23 D(3,4,5,6) 1.0368 -DE/DX = 0.0004 ! ! D24 D(3,4,5,12) 179.4783 -DE/DX = 0.0002 ! ! D25 D(13,4,5,6) -173.1538 -DE/DX = 0.0003 ! ! D26 D(13,4,5,12) 5.2877 -DE/DX = 0.0002 ! ! D27 D(3,4,13,14) -160.7569 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -41.5758 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 77.6714 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 12.9354 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 132.1165 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -108.6363 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.6625 -DE/DX = 0.0002 ! ! D34 D(4,5,6,11) 179.6295 -DE/DX = -0.0001 ! ! D35 D(12,5,6,7) -177.7579 -DE/DX = 0.0004 ! ! D36 D(12,5,6,11) 1.2092 -DE/DX = 0.0001 ! ! D37 D(5,6,7,8) -1.9245 -DE/DX = -0.0002 ! ! D38 D(5,6,7,10) 179.2425 -DE/DX = -0.0003 ! ! D39 D(11,6,7,8) 179.1138 -DE/DX = 0.0001 ! ! D40 D(11,6,7,10) 0.2807 -DE/DX = -0.0001 ! ! D41 D(6,7,8,3) 1.5097 -DE/DX = -0.0004 ! ! D42 D(6,7,8,9) -177.1953 -DE/DX = -0.0002 ! ! D43 D(10,7,8,3) -179.646 -DE/DX = -0.0003 ! ! D44 D(10,7,8,9) 1.6489 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02291799 RMS(Int)= 0.01151639 Iteration 2 RMS(Cart)= 0.00070355 RMS(Int)= 0.01151000 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.01151000 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01151000 Iteration 1 RMS(Cart)= 0.01258341 RMS(Int)= 0.00629847 Iteration 2 RMS(Cart)= 0.00691299 RMS(Int)= 0.00703115 Iteration 3 RMS(Cart)= 0.00378860 RMS(Int)= 0.00794490 Iteration 4 RMS(Cart)= 0.00207327 RMS(Int)= 0.00854995 Iteration 5 RMS(Cart)= 0.00113362 RMS(Int)= 0.00890523 Iteration 6 RMS(Cart)= 0.00061955 RMS(Int)= 0.00910574 Iteration 7 RMS(Cart)= 0.00033851 RMS(Int)= 0.00921704 Iteration 8 RMS(Cart)= 0.00018493 RMS(Int)= 0.00927835 Iteration 9 RMS(Cart)= 0.00010102 RMS(Int)= 0.00931199 Iteration 10 RMS(Cart)= 0.00005518 RMS(Int)= 0.00933041 Iteration 11 RMS(Cart)= 0.00003014 RMS(Int)= 0.00934048 Iteration 12 RMS(Cart)= 0.00001646 RMS(Int)= 0.00934599 Iteration 13 RMS(Cart)= 0.00000899 RMS(Int)= 0.00934900 Iteration 14 RMS(Cart)= 0.00000491 RMS(Int)= 0.00935064 Iteration 15 RMS(Cart)= 0.00000268 RMS(Int)= 0.00935154 Iteration 16 RMS(Cart)= 0.00000147 RMS(Int)= 0.00935203 Iteration 17 RMS(Cart)= 0.00000080 RMS(Int)= 0.00935230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450811 0.404022 0.291284 2 7 0 0.122324 -0.477795 1.183207 3 6 0 1.298700 -0.406235 1.982131 4 6 0 2.294418 0.586765 1.907865 5 6 0 3.307150 0.548861 2.874959 6 6 0 3.369396 -0.411557 3.871968 7 6 0 2.390089 -1.395785 3.922532 8 6 0 1.361150 -1.371782 2.998030 9 1 0 0.566750 -2.108071 3.064848 10 1 0 2.412653 -2.163481 4.686350 11 1 0 4.177494 -0.397367 4.592975 12 1 0 4.086424 1.300578 2.817418 13 6 0 2.421351 1.593406 0.793297 14 1 0 3.431305 2.005979 0.788450 15 1 0 2.243254 1.133107 -0.180711 16 1 0 1.702367 2.405928 0.885520 17 8 0 -0.238083 1.600454 0.274224 18 6 0 -1.437142 -0.244688 -0.666586 19 1 0 -2.198322 0.486833 -0.930742 20 1 0 -0.909327 -0.534015 -1.579739 21 1 0 -1.915286 -1.136344 -0.254862 22 1 0 -0.228766 -1.418814 1.086437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378989 0.000000 3 C 2.564424 1.423820 0.000000 4 C 3.191083 2.525155 1.408197 0.000000 5 C 4.562743 3.749555 2.396502 1.400833 0.000000 6 C 5.299099 4.216314 2.803443 2.451515 1.385750 7 C 4.949342 3.672788 2.436287 2.828169 2.391664 8 C 3.709873 2.372232 1.402936 2.428035 2.736956 9 H 3.877976 2.529009 2.145757 3.403761 3.821667 10 H 5.840215 4.512112 3.411980 3.911242 3.382021 11 H 6.369300 5.298811 3.886392 3.424078 2.145793 12 H 5.269883 4.641912 3.373769 2.132628 1.084277 13 C 3.148962 3.118883 2.583068 1.507217 2.491793 14 H 4.228979 4.156239 3.433898 2.135362 2.547965 15 H 2.830606 2.992260 2.817737 2.159458 3.287907 16 H 2.999486 3.301668 3.045285 2.169116 3.159413 17 O 1.215316 2.296794 3.050484 3.179608 4.520879 18 C 1.520260 2.430639 3.811382 4.609084 5.973321 19 H 2.134010 3.284004 4.638056 5.315298 6.693088 20 H 2.142633 2.949802 4.192687 4.866570 6.228613 21 H 2.194468 2.579454 3.983328 5.036675 6.317399 22 H 2.001076 1.009033 2.039789 3.326192 4.424168 6 7 8 9 10 6 C 0.000000 7 C 1.389354 0.000000 8 C 2.391412 1.383472 0.000000 9 H 3.374082 2.137180 1.085200 0.000000 10 H 2.155880 1.083183 2.140764 2.457580 0.000000 11 H 1.083086 2.154333 3.380108 4.277752 2.498509 12 H 2.134855 3.371824 3.821157 4.905936 4.277163 13 C 3.794322 4.327627 3.844114 4.722332 5.410189 14 H 3.918723 4.741160 4.536193 5.505730 5.797903 15 H 4.480891 4.822184 4.142097 4.883600 5.880857 16 H 4.431261 4.914206 4.341683 5.139580 5.985843 17 O 5.477760 5.403230 4.337148 4.710467 6.376556 18 C 6.612800 6.085452 4.746598 4.627243 6.867068 19 H 7.407605 6.939167 5.617788 5.508529 7.735437 20 H 6.931347 6.473312 5.178116 5.121390 7.276990 21 H 6.744176 6.004514 4.622961 4.257373 6.648431 22 H 4.660528 3.860359 2.486812 2.240988 4.526698 11 12 13 14 15 11 H 0.000000 12 H 2.458437 0.000000 13 C 4.635167 2.637288 0.000000 14 H 4.561500 2.245770 1.090984 0.000000 15 H 5.373241 3.523365 1.091918 1.764269 0.000000 16 H 5.265923 3.261558 1.088868 1.777246 1.746275 17 O 6.491550 5.025846 2.709626 3.727370 2.565621 18 C 7.694832 6.710880 4.516394 5.557374 3.959761 19 H 8.481999 7.362671 5.053533 6.079155 4.550584 20 H 7.999801 6.903495 4.609841 5.558864 3.830840 21 H 7.821099 7.169241 5.230353 6.288778 4.738075 22 H 5.723137 5.386303 4.022751 5.021367 3.772115 16 17 18 19 20 16 H 0.000000 17 O 2.188108 0.000000 18 C 4.392188 2.393202 0.000000 19 H 4.711381 2.556293 1.088254 0.000000 20 H 4.641304 2.905805 1.093685 1.767721 0.000000 21 H 5.189949 3.253154 1.092333 1.780907 1.769195 22 H 4.289324 3.126621 2.431427 3.402889 2.890420 21 22 21 H 0.000000 22 H 2.173297 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3468137 0.7460092 0.5860806 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.1003692012 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.29D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.92D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.033281 -0.010277 -0.029187 Rot= 0.999992 0.002539 0.002290 0.002162 Ang= 0.46 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.716876332 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004222794 0.003898324 0.004651238 2 7 0.008723821 -0.006574374 -0.013103700 3 6 -0.008914675 0.009615619 0.013770809 4 6 0.003810775 -0.004050350 -0.005491765 5 6 -0.000147418 0.000011195 -0.000354298 6 6 0.000125968 0.000036785 0.000472922 7 6 -0.000260911 -0.000156151 -0.000097902 8 6 0.000193311 -0.001087280 -0.001171836 9 1 0.000033335 -0.000209815 -0.000032194 10 1 -0.000076111 -0.000017982 -0.000024931 11 1 0.000032010 -0.000050109 -0.000024811 12 1 -0.000056216 -0.000015307 -0.000089798 13 6 0.002716041 0.000746189 -0.000212320 14 1 0.000542668 -0.000227802 0.000313160 15 1 0.000534707 0.000742108 0.000612041 16 1 0.001579322 -0.000501005 -0.000129064 17 8 -0.005121588 -0.001706188 -0.000425018 18 6 -0.000152837 -0.000002926 -0.000105499 19 1 0.000077376 -0.000171572 -0.000005983 20 1 -0.000078814 0.000060413 0.000129610 21 1 0.000051243 0.000213091 -0.000070745 22 1 0.000610787 -0.000552860 0.001390085 ------------------------------------------------------------------- Cartesian Forces: Max 0.013770809 RMS 0.003516157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015519118 RMS 0.003450580 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 40 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00035 0.00224 0.00630 0.01615 0.01733 Eigenvalues --- 0.01909 0.02020 0.02140 0.02215 0.02276 Eigenvalues --- 0.02338 0.02464 0.02646 0.04666 0.05731 Eigenvalues --- 0.05992 0.06140 0.06450 0.11673 0.12142 Eigenvalues --- 0.13710 0.13862 0.14345 0.14995 0.15397 Eigenvalues --- 0.15632 0.15857 0.15917 0.16360 0.19848 Eigenvalues --- 0.20392 0.21441 0.22101 0.22800 0.23374 Eigenvalues --- 0.25120 0.28510 0.31226 0.32769 0.33089 Eigenvalues --- 0.34134 0.34237 0.34468 0.34671 0.35104 Eigenvalues --- 0.35454 0.35562 0.35626 0.36268 0.37178 Eigenvalues --- 0.39796 0.43419 0.44844 0.46261 0.46723 Eigenvalues --- 0.47870 0.48220 0.69825 0.881891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.95541461D-03 EMin= 3.50447283D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07208633 RMS(Int)= 0.00126809 Iteration 2 RMS(Cart)= 0.00218372 RMS(Int)= 0.00017213 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00017212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017212 Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000876 Iteration 2 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000978 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00001105 Iteration 4 RMS(Cart)= 0.00000277 RMS(Int)= 0.00001190 Iteration 5 RMS(Cart)= 0.00000151 RMS(Int)= 0.00001239 Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.00001267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60591 0.00269 0.00000 0.00360 0.00360 2.60951 R2 2.29661 -0.00257 0.00000 -0.00308 -0.00308 2.29354 R3 2.87287 0.00006 0.00000 0.00226 0.00226 2.87513 R4 2.69063 0.00457 0.00000 0.00317 0.00317 2.69380 R5 1.90680 0.00017 0.00000 -0.00006 -0.00006 1.90673 R6 2.66111 0.00560 0.00000 0.00163 0.00166 2.66277 R7 2.65117 0.00072 0.00000 0.00212 0.00215 2.65331 R8 2.64719 0.00045 0.00000 0.00154 0.00154 2.64873 R9 2.84823 0.00053 0.00000 0.00149 0.00149 2.84972 R10 2.61869 -0.00033 0.00000 0.00020 0.00017 2.61886 R11 2.04899 -0.00005 0.00000 -0.00014 -0.00014 2.04885 R12 2.62550 -0.00121 0.00000 -0.00052 -0.00055 2.62494 R13 2.04674 0.00001 0.00000 -0.00013 -0.00013 2.04660 R14 2.61438 -0.00084 0.00000 -0.00135 -0.00135 2.61303 R15 2.04692 -0.00001 0.00000 -0.00010 -0.00010 2.04682 R16 2.05073 0.00012 0.00000 0.00059 0.00059 2.05132 R17 2.06166 0.00042 0.00000 0.00019 0.00019 2.06185 R18 2.06343 -0.00095 0.00000 -0.00202 -0.00202 2.06140 R19 2.05766 -0.00143 0.00000 -0.00080 -0.00080 2.05686 R20 2.05650 -0.00017 0.00000 -0.00039 -0.00039 2.05611 R21 2.06676 -0.00016 0.00000 -0.00075 -0.00075 2.06601 R22 2.06421 -0.00022 0.00000 -0.00068 -0.00068 2.06353 A1 2.17227 0.00508 0.00000 0.00979 0.00979 2.18206 A2 1.98702 -0.00240 0.00000 -0.00615 -0.00615 1.98087 A3 2.12328 -0.00272 0.00000 -0.00371 -0.00371 2.11956 A4 2.31064 0.01552 0.00000 0.04533 0.04473 2.35537 A5 1.97112 -0.00469 0.00000 -0.00291 -0.00348 1.96764 A6 1.96943 -0.00928 0.00000 -0.02786 -0.02853 1.94091 A7 2.20192 0.01455 0.00000 0.02349 0.02317 2.22509 A8 1.99161 -0.01194 0.00000 -0.01735 -0.01773 1.97388 A9 2.08521 -0.00227 0.00000 -0.00211 -0.00233 2.08288 A10 2.04395 -0.00153 0.00000 -0.00385 -0.00380 2.04016 A11 2.17670 0.00908 0.00000 0.01547 0.01544 2.19215 A12 2.05749 -0.00761 0.00000 -0.01083 -0.01090 2.04659 A13 2.15068 0.00197 0.00000 0.00571 0.00571 2.15639 A14 2.05352 -0.00107 0.00000 -0.00355 -0.00355 2.04997 A15 2.07875 -0.00091 0.00000 -0.00218 -0.00218 2.07657 A16 2.07773 -0.00035 0.00000 -0.00276 -0.00280 2.07493 A17 2.09831 0.00019 0.00000 0.00022 0.00024 2.09855 A18 2.10710 0.00015 0.00000 0.00248 0.00249 2.10959 A19 2.08016 -0.00007 0.00000 -0.00140 -0.00142 2.07874 A20 2.10954 0.00013 0.00000 0.00247 0.00247 2.11201 A21 2.09325 -0.00006 0.00000 -0.00097 -0.00097 2.09229 A22 2.12815 0.00225 0.00000 0.00458 0.00463 2.13278 A23 2.07026 -0.00106 0.00000 -0.00057 -0.00059 2.06967 A24 2.08463 -0.00120 0.00000 -0.00404 -0.00407 2.08057 A25 1.91115 -0.00121 0.00000 -0.00361 -0.00360 1.90754 A26 1.94373 0.00082 0.00000 0.00419 0.00418 1.94791 A27 1.96074 0.00081 0.00000 0.00390 0.00389 1.96463 A28 1.88225 -0.00014 0.00000 0.00008 0.00009 1.88234 A29 1.90651 -0.00017 0.00000 -0.00355 -0.00355 1.90296 A30 1.85711 -0.00013 0.00000 -0.00116 -0.00118 1.85593 A31 1.89642 0.00011 0.00000 -0.00027 -0.00027 1.89615 A32 1.90270 -0.00002 0.00000 0.00005 0.00005 1.90274 A33 1.97667 -0.00001 0.00000 -0.00036 -0.00036 1.97632 A34 1.88885 -0.00004 0.00000 0.00056 0.00056 1.88941 A35 1.91137 -0.00007 0.00000 -0.00100 -0.00100 1.91037 A36 1.88600 0.00002 0.00000 0.00109 0.00109 1.88708 D1 -0.37015 0.00008 0.00000 0.01396 0.01421 -0.35594 D2 3.06589 -0.00465 0.00000 -0.04529 -0.04555 3.02033 D3 2.80880 0.00150 0.00000 0.01634 0.01660 2.82540 D4 -0.03835 -0.00323 0.00000 -0.04291 -0.04316 -0.08151 D5 2.61282 -0.00059 0.00000 0.00650 0.00650 2.61933 D6 -1.61538 -0.00059 0.00000 0.00704 0.00704 -1.60834 D7 0.48480 -0.00058 0.00000 0.00821 0.00822 0.49302 D8 -0.49259 0.00060 0.00000 0.00848 0.00847 -0.48411 D9 1.56239 0.00060 0.00000 0.00902 0.00901 1.57141 D10 -2.62060 0.00061 0.00000 0.01019 0.01019 -2.61041 D11 -0.15708 -0.00979 0.00000 0.00000 0.00001 -0.15708 D12 2.88206 -0.00622 0.00000 0.04601 0.04616 2.92821 D13 2.69028 -0.00448 0.00000 0.06239 0.06211 2.75240 D14 -0.55376 -0.00091 0.00000 0.10840 0.10826 -0.44550 D15 3.03312 0.00117 0.00000 0.02937 0.02984 3.06297 D16 -0.21874 0.00005 0.00000 0.03717 0.03762 -0.18112 D17 -0.00103 -0.00214 0.00000 -0.01819 -0.01818 -0.01921 D18 3.03029 -0.00326 0.00000 -0.01038 -0.01040 3.01989 D19 -3.06762 -0.00221 0.00000 -0.02354 -0.02295 -3.09056 D20 0.05556 -0.00249 0.00000 -0.02481 -0.02433 0.03122 D21 -0.02101 0.00223 0.00000 0.02085 0.02080 -0.00022 D22 3.10216 0.00195 0.00000 0.01957 0.01941 3.12157 D23 0.00806 0.00080 0.00000 0.00612 0.00621 0.01428 D24 3.12630 0.00050 0.00000 0.00482 0.00481 3.13111 D25 -3.03101 0.00078 0.00000 -0.00283 -0.00258 -3.03359 D26 0.08723 0.00048 0.00000 -0.00412 -0.00398 0.08324 D27 -2.80501 0.00052 0.00000 -0.03126 -0.03123 -2.83624 D28 -0.72483 0.00008 0.00000 -0.03087 -0.03085 -0.75568 D29 1.35653 0.00104 0.00000 -0.02682 -0.02679 1.32975 D30 0.22552 -0.00025 0.00000 -0.02298 -0.02301 0.20252 D31 2.30570 -0.00068 0.00000 -0.02259 -0.02263 2.28307 D32 -1.89612 0.00027 0.00000 -0.01854 -0.01856 -1.91468 D33 0.00653 0.00054 0.00000 0.00425 0.00420 0.01073 D34 3.13700 -0.00015 0.00000 -0.00137 -0.00142 3.13558 D35 -3.11138 0.00084 0.00000 0.00557 0.00563 -3.10575 D36 0.01909 0.00015 0.00000 -0.00004 0.00002 0.01910 D37 -0.02807 -0.00051 0.00000 -0.00227 -0.00233 -0.03040 D38 3.13659 -0.00077 0.00000 -0.00702 -0.00698 3.12961 D39 3.12471 0.00018 0.00000 0.00339 0.00334 3.12805 D40 0.00618 -0.00007 0.00000 -0.00137 -0.00131 0.00487 D41 0.03581 -0.00084 0.00000 -0.01020 -0.01010 0.02571 D42 -3.08722 -0.00055 0.00000 -0.00896 -0.00874 -3.09596 D43 -3.12863 -0.00058 0.00000 -0.00545 -0.00546 -3.13409 D44 0.03153 -0.00030 0.00000 -0.00420 -0.00410 0.02743 Item Value Threshold Converged? Maximum Force 0.015137 0.000450 NO RMS Force 0.003152 0.000300 NO Maximum Displacement 0.224334 0.001800 NO RMS Displacement 0.071572 0.001200 NO Predicted change in Energy=-1.013442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481201 0.402178 0.244678 2 7 0 0.123163 -0.427322 1.168553 3 6 0 1.295292 -0.350450 1.976173 4 6 0 2.317048 0.617920 1.914746 5 6 0 3.326603 0.536689 2.883674 6 6 0 3.369938 -0.441357 3.864540 7 6 0 2.372037 -1.407194 3.893583 8 6 0 1.347120 -1.343347 2.967580 9 1 0 0.543819 -2.071871 3.015477 10 1 0 2.378278 -2.193773 4.638180 11 1 0 4.179249 -0.456705 4.584057 12 1 0 4.122745 1.271295 2.838837 13 6 0 2.483598 1.650669 0.828575 14 1 0 3.498763 2.049106 0.862551 15 1 0 2.325937 1.221159 -0.161685 16 1 0 1.776346 2.472741 0.921884 17 8 0 -0.294892 1.598161 0.155511 18 6 0 -1.477294 -0.315065 -0.654313 19 1 0 -2.253015 0.389972 -0.945901 20 1 0 -0.963060 -0.651729 -1.558467 21 1 0 -1.936193 -1.185342 -0.180564 22 1 0 -0.247194 -1.365733 1.151186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380896 0.000000 3 C 2.592384 1.425498 0.000000 4 C 3.265865 2.542138 1.409078 0.000000 5 C 4.634842 3.759386 2.395161 1.401649 0.000000 6 C 5.352217 4.220200 2.806839 2.456082 1.385839 7 C 4.972857 3.666520 2.439784 2.831944 2.389517 8 C 3.715348 2.360862 1.404072 2.428124 2.731287 9 H 3.853429 2.508509 2.146661 3.404545 3.816523 10 H 5.849653 4.499355 3.414231 3.914902 3.381277 11 H 6.425549 5.302674 3.889672 3.427510 2.145958 12 H 5.355497 4.655299 3.371756 2.131052 1.084204 13 C 3.269510 3.163113 2.594905 1.508005 2.484963 14 H 4.351351 4.197739 3.442863 2.133508 2.530214 15 H 2.952267 3.056016 2.846510 2.162300 3.277811 16 H 3.137253 3.347271 3.051777 2.172209 3.162311 17 O 1.213687 2.302956 3.104929 3.298183 4.656696 18 C 1.521454 2.428354 3.822034 4.676276 6.026629 19 H 2.134702 3.284069 4.655881 5.396364 6.768996 20 H 2.143418 2.943957 4.205307 4.943109 6.288574 21 H 2.195006 2.575977 3.973796 5.072686 6.328662 22 H 2.000507 1.009000 2.022540 3.330652 4.403720 6 7 8 9 10 6 C 0.000000 7 C 1.389061 0.000000 8 C 2.389543 1.382756 0.000000 9 H 3.371414 2.134303 1.085511 0.000000 10 H 2.157051 1.083130 2.139490 2.452196 0.000000 11 H 1.083016 2.155504 3.379361 4.276161 2.502765 12 H 2.133532 3.369239 3.815366 4.900681 4.276388 13 C 3.791999 4.330964 3.851111 4.733137 5.413309 14 H 3.902683 4.733146 4.535356 5.509014 5.789031 15 H 4.479329 4.832759 4.162580 4.910636 5.890942 16 H 4.437423 4.923386 4.351049 5.153227 5.995792 17 O 5.598884 5.487973 4.388212 4.727788 6.451273 18 C 6.628094 6.057512 4.706674 4.542975 6.812155 19 H 7.446412 6.931199 5.592915 5.438334 7.701076 20 H 6.944648 6.435717 5.128389 5.020802 7.207002 21 H 6.713524 5.933695 4.551475 4.141385 6.546135 22 H 4.615236 3.792470 2.416946 2.144741 4.442733 11 12 13 14 15 11 H 0.000000 12 H 2.456617 0.000000 13 C 4.628164 2.621428 0.000000 14 H 4.537813 2.213606 1.091085 0.000000 15 H 5.363959 3.497737 1.090848 1.763541 0.000000 16 H 5.269450 3.259413 1.088446 1.774742 1.744313 17 O 6.622116 5.179054 2.859332 3.885238 2.666737 18 C 7.710840 6.788157 4.663875 5.714134 4.131250 19 H 8.524747 7.466679 5.212833 6.253493 4.719392 20 H 8.013237 6.992833 4.783143 5.750104 4.034378 21 H 7.786601 7.201568 5.347511 6.410030 4.894625 22 H 5.674886 5.375728 4.081664 5.077069 3.877711 16 17 18 19 20 16 H 0.000000 17 O 2.375340 0.000000 18 C 4.565351 2.390465 0.000000 19 H 4.905333 2.550897 1.088047 0.000000 20 H 4.839297 2.906230 1.093286 1.767587 0.000000 21 H 5.327279 3.248800 1.091974 1.779812 1.769279 22 H 4.345247 3.127029 2.424226 3.391695 2.892142 21 22 21 H 0.000000 22 H 2.158429 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3050862 0.7354399 0.5750008 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.2569932308 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.12D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.28D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.002601 0.003039 -0.033077 Rot= 0.999999 0.001245 0.001069 -0.000307 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717470713 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003398321 0.002762338 0.005273308 2 7 0.007735496 -0.007219119 -0.010611465 3 6 -0.007446803 0.007470857 0.009975948 4 6 0.002989430 -0.003783029 -0.003718084 5 6 0.000024134 0.000089097 -0.000177552 6 6 0.000102105 0.000043569 0.000008294 7 6 -0.000190153 0.000088054 0.000032141 8 6 0.000099671 -0.000085090 -0.000058146 9 1 0.000088796 -0.000074690 -0.000027353 10 1 0.000042832 0.000004379 0.000032257 11 1 -0.000035384 -0.000051241 0.000016254 12 1 0.000000214 -0.000005893 0.000044352 13 6 -0.000873504 -0.000252876 -0.000778269 14 1 -0.000220825 0.000144427 0.000046083 15 1 -0.000104053 -0.000039490 -0.000005736 16 1 -0.000681178 0.000120180 0.000013452 17 8 0.001793248 0.000652747 0.000019176 18 6 -0.000071046 0.000102302 0.000332888 19 1 0.000072789 0.000000157 -0.000018795 20 1 0.000027514 -0.000041850 0.000029727 21 1 -0.000029698 -0.000062640 -0.000146076 22 1 0.000074736 0.000137811 -0.000282405 ------------------------------------------------------------------- Cartesian Forces: Max 0.010611465 RMS 0.002821585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005522523 RMS 0.001342623 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 40 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.94D-04 DEPred=-1.01D-03 R= 5.86D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 2.8660D+00 5.7005D-01 Trust test= 5.86D-01 RLast= 1.90D-01 DXMaxT set to 1.70D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00223 0.00656 0.01628 0.01713 Eigenvalues --- 0.01906 0.02020 0.02131 0.02215 0.02277 Eigenvalues --- 0.02344 0.02462 0.02649 0.04668 0.05730 Eigenvalues --- 0.05992 0.06134 0.06453 0.11766 0.12142 Eigenvalues --- 0.13704 0.13869 0.14344 0.15001 0.15396 Eigenvalues --- 0.15633 0.15852 0.15916 0.16364 0.19947 Eigenvalues --- 0.20404 0.21458 0.22121 0.22842 0.23378 Eigenvalues --- 0.25123 0.28765 0.31266 0.32778 0.33087 Eigenvalues --- 0.34134 0.34237 0.34476 0.34670 0.35106 Eigenvalues --- 0.35457 0.35562 0.35626 0.36272 0.37222 Eigenvalues --- 0.40092 0.43427 0.44898 0.46320 0.46745 Eigenvalues --- 0.47876 0.48222 0.86105 0.905581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.30631331D-05 EMin= 3.50463102D-04 Quartic linear search produced a step of -0.27442. Iteration 1 RMS(Cart)= 0.02531449 RMS(Int)= 0.00027791 Iteration 2 RMS(Cart)= 0.00038447 RMS(Int)= 0.00003368 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003368 Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000346 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60951 -0.00092 -0.00099 -0.00060 -0.00159 2.60792 R2 2.29354 0.00092 0.00084 0.00013 0.00097 2.29451 R3 2.87513 -0.00012 -0.00062 -0.00043 -0.00105 2.87408 R4 2.69380 -0.00184 -0.00087 0.00016 -0.00071 2.69309 R5 1.90673 -0.00015 0.00002 -0.00023 -0.00022 1.90652 R6 2.66277 -0.00217 -0.00046 -0.00018 -0.00065 2.66212 R7 2.65331 -0.00035 -0.00059 -0.00035 -0.00095 2.65236 R8 2.64873 -0.00026 -0.00042 -0.00027 -0.00069 2.64804 R9 2.84972 0.00030 -0.00041 0.00110 0.00069 2.85040 R10 2.61886 0.00041 -0.00005 0.00048 0.00044 2.61930 R11 2.04885 -0.00001 0.00004 -0.00005 -0.00001 2.04883 R12 2.62494 0.00067 0.00015 0.00032 0.00048 2.62543 R13 2.04660 -0.00001 0.00004 -0.00002 0.00002 2.04662 R14 2.61303 0.00019 0.00037 -0.00007 0.00031 2.61334 R15 2.04682 0.00002 0.00003 0.00003 0.00006 2.04688 R16 2.05132 -0.00002 -0.00016 -0.00001 -0.00017 2.05115 R17 2.06185 -0.00015 -0.00005 -0.00001 -0.00007 2.06179 R18 2.06140 0.00004 0.00055 -0.00061 -0.00006 2.06135 R19 2.05686 0.00053 0.00022 0.00004 0.00026 2.05712 R20 2.05611 -0.00005 0.00011 -0.00011 -0.00001 2.05610 R21 2.06601 0.00000 0.00021 -0.00009 0.00011 2.06612 R22 2.06353 -0.00000 0.00019 -0.00037 -0.00019 2.06335 A1 2.18206 -0.00175 -0.00269 -0.00032 -0.00301 2.17905 A2 1.98087 0.00087 0.00169 0.00143 0.00312 1.98399 A3 2.11956 0.00089 0.00102 -0.00118 -0.00016 2.11940 A4 2.35537 -0.00529 -0.01227 -0.00199 -0.01431 2.34106 A5 1.96764 0.00282 0.00096 0.00179 0.00269 1.97033 A6 1.94091 0.00280 0.00783 -0.00351 0.00428 1.94519 A7 2.22509 -0.00552 -0.00636 -0.00017 -0.00645 2.21865 A8 1.97388 0.00431 0.00487 -0.00069 0.00428 1.97816 A9 2.08288 0.00130 0.00064 0.00115 0.00185 2.08473 A10 2.04016 0.00035 0.00104 -0.00042 0.00061 2.04076 A11 2.19215 -0.00316 -0.00424 0.00007 -0.00416 2.18798 A12 2.04659 0.00283 0.00299 0.00023 0.00323 2.04983 A13 2.15639 -0.00077 -0.00157 -0.00033 -0.00189 2.15450 A14 2.04997 0.00043 0.00097 0.00036 0.00134 2.05130 A15 2.07657 0.00034 0.00060 -0.00005 0.00055 2.07712 A16 2.07493 0.00015 0.00077 0.00020 0.00098 2.07591 A17 2.09855 -0.00001 -0.00007 0.00024 0.00017 2.09872 A18 2.10959 -0.00014 -0.00068 -0.00048 -0.00117 2.10842 A19 2.07874 0.00005 0.00039 0.00014 0.00054 2.07927 A20 2.11201 -0.00007 -0.00068 -0.00029 -0.00097 2.11104 A21 2.09229 0.00003 0.00027 0.00017 0.00043 2.09272 A22 2.13278 -0.00108 -0.00127 -0.00086 -0.00214 2.13064 A23 2.06967 0.00059 0.00016 0.00045 0.00062 2.07028 A24 2.08057 0.00049 0.00112 0.00039 0.00151 2.08208 A25 1.90754 0.00031 0.00099 -0.00063 0.00036 1.90790 A26 1.94791 -0.00007 -0.00115 0.00074 -0.00041 1.94750 A27 1.96463 -0.00041 -0.00107 -0.00060 -0.00166 1.96297 A28 1.88234 0.00008 -0.00002 0.00060 0.00058 1.88291 A29 1.90296 0.00012 0.00097 0.00049 0.00146 1.90443 A30 1.85593 -0.00002 0.00032 -0.00054 -0.00021 1.85572 A31 1.89615 -0.00005 0.00008 -0.00016 -0.00009 1.89606 A32 1.90274 -0.00009 -0.00001 -0.00216 -0.00218 1.90057 A33 1.97632 0.00024 0.00010 0.00346 0.00356 1.97988 A34 1.88941 0.00001 -0.00015 -0.00149 -0.00164 1.88776 A35 1.91037 -0.00002 0.00028 0.00030 0.00057 1.91094 A36 1.88708 -0.00010 -0.00030 -0.00017 -0.00047 1.88662 D1 -0.35594 0.00219 -0.00390 -0.00632 -0.01027 -0.36621 D2 3.02033 -0.00046 0.01250 0.01630 0.02885 3.04919 D3 2.82540 0.00170 -0.00456 -0.00410 -0.00871 2.81669 D4 -0.08151 -0.00096 0.01184 0.01852 0.03041 -0.05110 D5 2.61933 0.00027 -0.00178 -0.02448 -0.02627 2.59305 D6 -1.60834 0.00021 -0.00193 -0.02758 -0.02951 -1.63785 D7 0.49302 0.00017 -0.00226 -0.02705 -0.02931 0.46371 D8 -0.48411 -0.00014 -0.00233 -0.02237 -0.02470 -0.50881 D9 1.57141 -0.00020 -0.00247 -0.02546 -0.02793 1.54347 D10 -2.61041 -0.00023 -0.00280 -0.02494 -0.02774 -2.63815 D11 -0.15708 -0.00473 -0.00000 0.00000 -0.00001 -0.15708 D12 2.92821 -0.00288 -0.01267 0.00644 -0.00626 2.92195 D13 2.75240 -0.00208 -0.01705 -0.02186 -0.03883 2.71356 D14 -0.44550 -0.00023 -0.02971 -0.01542 -0.04509 -0.49059 D15 3.06297 0.00127 -0.00819 -0.00095 -0.00926 3.05370 D16 -0.18112 0.00175 -0.01032 -0.00242 -0.01285 -0.19397 D17 -0.01921 -0.00075 0.00499 -0.00770 -0.00271 -0.02192 D18 3.01989 -0.00027 0.00285 -0.00916 -0.00630 3.01358 D19 -3.09056 -0.00064 0.00630 0.00242 0.00858 -3.08199 D20 0.03122 -0.00077 0.00668 0.00114 0.00770 0.03893 D21 -0.00022 0.00079 -0.00571 0.00824 0.00254 0.00233 D22 3.12157 0.00066 -0.00533 0.00696 0.00167 3.12324 D23 0.01428 0.00029 -0.00171 0.00249 0.00076 0.01503 D24 3.13111 0.00020 -0.00132 0.00195 0.00063 3.13174 D25 -3.03359 0.00020 0.00071 0.00384 0.00449 -3.02910 D26 0.08324 0.00012 0.00109 0.00330 0.00436 0.08760 D27 -2.83624 -0.00038 0.00857 -0.00034 0.00823 -2.82802 D28 -0.75568 -0.00013 0.00847 0.00046 0.00892 -0.74676 D29 1.32975 -0.00048 0.00735 -0.00012 0.00722 1.33697 D30 0.20252 -0.00003 0.00631 -0.00184 0.00448 0.20699 D31 2.28307 0.00022 0.00621 -0.00104 0.00518 2.28825 D32 -1.91468 -0.00013 0.00509 -0.00162 0.00348 -1.91120 D33 0.01073 0.00015 -0.00115 0.00260 0.00146 0.01219 D34 3.13558 -0.00004 0.00039 0.00019 0.00059 3.13617 D35 -3.10575 0.00024 -0.00155 0.00315 0.00158 -3.10416 D36 0.01910 0.00004 -0.00000 0.00073 0.00071 0.01982 D37 -0.03040 -0.00014 0.00064 -0.00238 -0.00172 -0.03212 D38 3.12961 -0.00026 0.00192 -0.00318 -0.00127 3.12834 D39 3.12805 0.00006 -0.00092 0.00004 -0.00086 3.12719 D40 0.00487 -0.00006 0.00036 -0.00076 -0.00041 0.00446 D41 0.02571 -0.00034 0.00277 -0.00303 -0.00028 0.02543 D42 -3.09596 -0.00020 0.00240 -0.00174 0.00061 -3.09535 D43 -3.13409 -0.00023 0.00150 -0.00224 -0.00074 -3.13483 D44 0.02743 -0.00009 0.00112 -0.00095 0.00015 0.02758 Item Value Threshold Converged? Maximum Force 0.005516 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 0.115488 0.001800 NO RMS Displacement 0.025475 0.001200 NO Predicted change in Energy=-7.151445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473939 0.403745 0.261370 2 7 0 0.119063 -0.440095 1.178338 3 6 0 1.293229 -0.364125 1.982411 4 6 0 2.309408 0.609087 1.913324 5 6 0 3.319701 0.541518 2.881999 6 6 0 3.367577 -0.430125 3.869327 7 6 0 2.376096 -1.402727 3.904065 8 6 0 1.350201 -1.351726 2.978105 9 1 0 0.551195 -2.084567 3.029797 10 1 0 2.388468 -2.184377 4.653802 11 1 0 4.176175 -0.436447 4.589793 12 1 0 4.111815 1.280145 2.832328 13 6 0 2.467567 1.629511 0.813826 14 1 0 3.482061 2.030347 0.836697 15 1 0 2.304009 1.187857 -0.170083 16 1 0 1.757921 2.450197 0.902639 17 8 0 -0.281051 1.600623 0.193814 18 6 0 -1.465696 -0.292903 -0.657452 19 1 0 -2.249154 0.413804 -0.923152 20 1 0 -0.949997 -0.590615 -1.574418 21 1 0 -1.914305 -1.185000 -0.215746 22 1 0 -0.233253 -1.384127 1.128072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380054 0.000000 3 C 2.583504 1.425122 0.000000 4 C 3.243168 2.537439 1.408735 0.000000 5 C 4.612850 3.756343 2.395002 1.401281 0.000000 6 C 5.335723 4.218337 2.804946 2.454716 1.386073 7 C 4.965407 3.667485 2.438042 2.831059 2.390627 8 C 3.713464 2.363458 1.403570 2.428708 2.733595 9 H 3.860931 2.513747 2.146520 3.404936 3.818742 10 H 5.846812 4.502396 3.413091 3.914066 3.381861 11 H 6.408178 5.300774 3.887808 3.426580 2.146282 12 H 5.329826 4.651557 3.372004 2.131563 1.084196 13 C 3.234219 3.151446 2.592151 1.508369 2.487409 14 H 4.315875 4.186832 3.440515 2.134062 2.535002 15 H 2.918558 3.040141 2.839640 2.162311 3.280943 16 H 3.095221 3.334015 3.049959 2.171476 3.162290 17 O 1.214201 2.300849 3.088312 3.263485 4.616650 18 C 1.520898 2.429660 3.819112 4.655521 6.010324 19 H 2.134146 3.279307 4.647144 5.372543 6.745935 20 H 2.141378 2.956892 4.211223 4.922129 6.274687 21 H 2.196908 2.575449 3.974167 5.058798 6.322318 22 H 2.001397 1.008886 2.024956 3.324853 4.405434 6 7 8 9 10 6 C 0.000000 7 C 1.389315 0.000000 8 C 2.390278 1.382918 0.000000 9 H 3.372535 2.135301 1.085420 0.000000 10 H 2.156723 1.083160 2.139922 2.454165 0.000000 11 H 1.083025 2.155043 3.379557 4.276724 2.501050 12 H 2.134076 3.370333 3.817658 4.902886 4.276752 13 C 3.793178 4.330406 3.849725 4.730474 5.412709 14 H 3.906900 4.734755 4.535292 5.507465 5.790521 15 H 4.479495 4.828561 4.155758 4.901055 5.886337 16 H 4.437170 4.922978 4.350679 5.152190 5.995672 17 O 5.562896 5.463195 4.373742 4.723987 6.429933 18 C 6.623524 6.066177 4.718861 4.568776 6.829470 19 H 7.431536 6.927824 5.593949 5.450653 7.704576 20 H 6.949932 6.460355 5.157098 5.067964 7.244042 21 H 6.719816 5.952124 4.570063 4.173902 6.574580 22 H 4.624994 3.809879 2.435364 2.173138 4.465936 11 12 13 14 15 11 H 0.000000 12 H 2.457542 0.000000 13 C 4.630924 2.626777 0.000000 14 H 4.544513 2.223047 1.091051 0.000000 15 H 5.366544 3.505874 1.090819 1.763860 0.000000 16 H 5.270272 3.260910 1.088582 1.775748 1.744261 17 O 6.583400 5.134368 2.817827 3.841741 2.642978 18 C 7.706159 6.764737 4.618537 5.666592 4.079320 19 H 8.508840 7.437480 5.171315 6.209437 4.679484 20 H 8.018660 6.967144 4.723602 5.685601 3.965309 21 H 7.794067 7.189006 5.308699 6.369212 4.840114 22 H 5.685478 5.374239 4.058965 5.054413 3.839012 16 17 18 19 20 16 H 0.000000 17 O 2.319831 0.000000 18 C 4.511118 2.390287 0.000000 19 H 4.851501 2.555305 1.088043 0.000000 20 H 4.766044 2.894073 1.093346 1.766582 0.000000 21 H 5.286841 3.254988 1.091875 1.780090 1.768946 22 H 4.326388 3.127916 2.428535 3.391745 2.906344 21 22 21 H 0.000000 22 H 2.161350 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3166413 0.7384890 0.5783604 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.0683026676 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.14D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.37D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.002127 -0.000057 0.012989 Rot= 1.000000 -0.000105 -0.000430 0.000343 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717553924 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003850075 0.003123313 0.005172266 2 7 0.008547821 -0.007293653 -0.011567906 3 6 -0.007541081 0.007840069 0.010543516 4 6 0.003120480 -0.003718193 -0.004254731 5 6 0.000024391 -0.000053360 -0.000003092 6 6 0.000031702 0.000005321 -0.000014363 7 6 -0.000016084 0.000033367 0.000019165 8 6 0.000109546 -0.000068259 -0.000099781 9 1 0.000014178 -0.000012069 0.000017832 10 1 0.000012086 -0.000004006 0.000002447 11 1 -0.000008867 -0.000005665 0.000003648 12 1 0.000010302 0.000000439 -0.000005745 13 6 -0.000193169 0.000066567 -0.000045345 14 1 -0.000049624 0.000061908 0.000068039 15 1 0.000057217 -0.000024843 0.000019981 16 1 -0.000124432 -0.000010940 -0.000039166 17 8 0.000173966 0.000060733 0.000019132 18 6 0.000036770 -0.000016308 -0.000037838 19 1 -0.000008168 0.000018103 -0.000024862 20 1 -0.000011746 -0.000028730 -0.000012307 21 1 0.000012287 0.000017704 0.000037667 22 1 -0.000347501 0.000008503 0.000201443 ------------------------------------------------------------------- Cartesian Forces: Max 0.011567906 RMS 0.002971807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005833759 RMS 0.000871836 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 40 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.32D-05 DEPred=-7.15D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.8660D+00 3.1808D-01 Trust test= 1.16D+00 RLast= 1.06D-01 DXMaxT set to 1.70D+00 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00223 0.00683 0.01635 0.01741 Eigenvalues --- 0.01906 0.02021 0.02120 0.02215 0.02277 Eigenvalues --- 0.02342 0.02464 0.02644 0.04669 0.05726 Eigenvalues --- 0.05994 0.06129 0.06455 0.11716 0.12143 Eigenvalues --- 0.13719 0.13872 0.14345 0.14983 0.15397 Eigenvalues --- 0.15641 0.15852 0.15917 0.16361 0.19939 Eigenvalues --- 0.20402 0.21440 0.22125 0.22813 0.23383 Eigenvalues --- 0.25122 0.28675 0.31248 0.32768 0.33077 Eigenvalues --- 0.34134 0.34236 0.34482 0.34671 0.35103 Eigenvalues --- 0.35456 0.35562 0.35626 0.36272 0.37247 Eigenvalues --- 0.39888 0.43439 0.44810 0.46321 0.46755 Eigenvalues --- 0.47904 0.48225 0.78427 0.883831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.03349577D-05 EMin= 3.49730364D-04 Quartic linear search produced a step of -0.08140. Iteration 1 RMS(Cart)= 0.01973706 RMS(Int)= 0.00036489 Iteration 2 RMS(Cart)= 0.00038009 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000964 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60792 0.00008 0.00013 0.00049 0.00062 2.60854 R2 2.29451 0.00009 -0.00008 0.00001 -0.00007 2.29444 R3 2.87408 0.00001 0.00009 0.00006 0.00015 2.87423 R4 2.69309 -0.00003 0.00006 -0.00079 -0.00073 2.69236 R5 1.90652 0.00010 0.00002 0.00010 0.00012 1.90664 R6 2.66212 -0.00035 0.00005 0.00031 0.00037 2.66249 R7 2.65236 -0.00005 0.00008 -0.00008 -0.00000 2.65236 R8 2.64804 0.00000 0.00006 -0.00008 -0.00002 2.64801 R9 2.85040 0.00003 -0.00006 -0.00004 -0.00010 2.85030 R10 2.61930 0.00004 -0.00004 0.00011 0.00007 2.61937 R11 2.04883 0.00001 0.00000 -0.00003 -0.00003 2.04881 R12 2.62543 0.00008 -0.00004 -0.00015 -0.00019 2.62523 R13 2.04662 -0.00000 -0.00000 -0.00003 -0.00003 2.04659 R14 2.61334 0.00004 -0.00003 0.00010 0.00007 2.61341 R15 2.04688 0.00000 -0.00000 0.00001 0.00000 2.04688 R16 2.05115 -0.00000 0.00001 0.00011 0.00012 2.05127 R17 2.06179 -0.00002 0.00001 -0.00026 -0.00026 2.06153 R18 2.06135 -0.00002 0.00000 0.00075 0.00076 2.06211 R19 2.05712 0.00007 -0.00002 -0.00041 -0.00043 2.05669 R20 2.05610 0.00002 0.00000 -0.00022 -0.00022 2.05588 R21 2.06612 0.00001 -0.00001 0.00012 0.00011 2.06623 R22 2.06335 -0.00000 0.00002 0.00019 0.00021 2.06355 A1 2.17905 -0.00016 0.00024 0.00073 0.00098 2.18003 A2 1.98399 0.00005 -0.00025 -0.00181 -0.00207 1.98192 A3 2.11940 0.00012 0.00001 0.00114 0.00116 2.12055 A4 2.34106 -0.00040 0.00117 0.00253 0.00364 2.34469 A5 1.97033 0.00077 -0.00022 -0.00028 -0.00055 1.96978 A6 1.94519 0.00028 -0.00035 0.00182 0.00142 1.94661 A7 2.21865 -0.00076 0.00052 -0.00086 -0.00034 2.21831 A8 1.97816 0.00064 -0.00035 0.00129 0.00094 1.97909 A9 2.08473 0.00023 -0.00015 -0.00012 -0.00028 2.08446 A10 2.04076 -0.00000 -0.00005 -0.00005 -0.00010 2.04066 A11 2.18798 -0.00030 0.00034 -0.00037 -0.00003 2.18795 A12 2.04983 0.00032 -0.00026 0.00060 0.00034 2.05016 A13 2.15450 -0.00008 0.00015 0.00018 0.00033 2.15483 A14 2.05130 0.00004 -0.00011 -0.00005 -0.00016 2.05114 A15 2.07712 0.00003 -0.00005 -0.00012 -0.00016 2.07696 A16 2.07591 0.00001 -0.00008 -0.00019 -0.00027 2.07563 A17 2.09872 0.00000 -0.00001 0.00019 0.00017 2.09889 A18 2.10842 -0.00002 0.00009 0.00001 0.00011 2.10853 A19 2.07927 0.00001 -0.00004 0.00017 0.00012 2.07940 A20 2.11104 -0.00001 0.00008 -0.00008 -0.00000 2.11103 A21 2.09272 0.00000 -0.00004 -0.00006 -0.00009 2.09262 A22 2.13064 -0.00017 0.00017 0.00004 0.00022 2.13086 A23 2.07028 0.00011 -0.00005 0.00045 0.00040 2.07069 A24 2.08208 0.00006 -0.00012 -0.00050 -0.00062 2.08146 A25 1.90790 0.00001 -0.00003 0.00021 0.00018 1.90808 A26 1.94750 -0.00003 0.00003 -0.00156 -0.00152 1.94598 A27 1.96297 -0.00003 0.00014 0.00036 0.00049 1.96346 A28 1.88291 0.00003 -0.00005 -0.00009 -0.00013 1.88278 A29 1.90443 0.00001 -0.00012 0.00120 0.00108 1.90550 A30 1.85572 0.00001 0.00002 -0.00009 -0.00008 1.85565 A31 1.89606 0.00001 0.00001 0.00019 0.00019 1.89625 A32 1.90057 0.00005 0.00018 0.00228 0.00246 1.90303 A33 1.97988 -0.00007 -0.00029 -0.00299 -0.00328 1.97660 A34 1.88776 -0.00001 0.00013 0.00160 0.00173 1.88949 A35 1.91094 0.00002 -0.00005 -0.00010 -0.00015 1.91079 A36 1.88662 0.00001 0.00004 -0.00076 -0.00072 1.88589 D1 -0.36621 0.00178 0.00084 0.00485 0.00568 -0.36054 D2 3.04919 -0.00161 -0.00235 -0.01588 -0.01822 3.03097 D3 2.81669 0.00171 0.00071 0.00305 0.00375 2.82044 D4 -0.05110 -0.00168 -0.00248 -0.01767 -0.02014 -0.07124 D5 2.59305 0.00004 0.00214 0.03718 0.03931 2.63237 D6 -1.63785 0.00005 0.00240 0.04047 0.04287 -1.59498 D7 0.46371 0.00005 0.00239 0.03916 0.04155 0.50526 D8 -0.50881 -0.00002 0.00201 0.03546 0.03747 -0.47134 D9 1.54347 -0.00000 0.00227 0.03875 0.04102 1.58449 D10 -2.63815 -0.00001 0.00226 0.03744 0.03970 -2.59845 D11 -0.15708 -0.00583 0.00000 0.00000 -0.00000 -0.15708 D12 2.92195 -0.00373 0.00051 0.00586 0.00636 2.92831 D13 2.71356 -0.00243 0.00316 0.02026 0.02343 2.73700 D14 -0.49059 -0.00033 0.00367 0.02612 0.02980 -0.46079 D15 3.05370 0.00131 0.00075 0.00505 0.00580 3.05950 D16 -0.19397 0.00146 0.00105 0.00710 0.00815 -0.18583 D17 -0.02192 -0.00092 0.00022 -0.00117 -0.00094 -0.02287 D18 3.01358 -0.00077 0.00051 0.00089 0.00140 3.01499 D19 -3.08199 -0.00095 -0.00070 -0.00319 -0.00389 -3.08588 D20 0.03893 -0.00110 -0.00063 -0.00298 -0.00361 0.03532 D21 0.00233 0.00094 -0.00021 0.00213 0.00192 0.00425 D22 3.12324 0.00079 -0.00014 0.00234 0.00221 3.12545 D23 0.01503 0.00039 -0.00006 0.00027 0.00021 0.01524 D24 3.13174 0.00024 -0.00005 0.00067 0.00062 3.13236 D25 -3.02910 0.00028 -0.00037 -0.00155 -0.00192 -3.03103 D26 0.08760 0.00014 -0.00036 -0.00115 -0.00151 0.08609 D27 -2.82802 -0.00016 -0.00067 -0.03412 -0.03479 -2.86281 D28 -0.74676 -0.00013 -0.00073 -0.03506 -0.03579 -0.78255 D29 1.33697 -0.00017 -0.00059 -0.03603 -0.03661 1.30036 D30 0.20699 -0.00003 -0.00036 -0.03210 -0.03246 0.17453 D31 2.28825 -0.00000 -0.00042 -0.03304 -0.03346 2.25479 D32 -1.91120 -0.00003 -0.00028 -0.03400 -0.03428 -1.94549 D33 0.01219 0.00018 -0.00012 -0.00025 -0.00037 0.01182 D34 3.13617 -0.00007 -0.00005 0.00011 0.00006 3.13623 D35 -3.10416 0.00032 -0.00013 -0.00066 -0.00079 -3.10495 D36 0.01982 0.00007 -0.00006 -0.00030 -0.00036 0.01946 D37 -0.03212 -0.00020 0.00014 0.00113 0.00127 -0.03085 D38 3.12834 -0.00031 0.00010 -0.00030 -0.00020 3.12813 D39 3.12719 0.00005 0.00007 0.00076 0.00083 3.12802 D40 0.00446 -0.00006 0.00003 -0.00067 -0.00064 0.00382 D41 0.02543 -0.00036 0.00002 -0.00210 -0.00207 0.02335 D42 -3.09535 -0.00021 -0.00005 -0.00232 -0.00237 -3.09772 D43 -3.13483 -0.00025 0.00006 -0.00068 -0.00062 -3.13544 D44 0.02758 -0.00010 -0.00001 -0.00090 -0.00091 0.02667 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.091848 0.001800 NO RMS Displacement 0.019733 0.001200 NO Predicted change in Energy=-2.201492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473244 0.405703 0.256493 2 7 0 0.120307 -0.435176 1.176313 3 6 0 1.292608 -0.360447 1.982538 4 6 0 2.310402 0.611423 1.914385 5 6 0 3.322560 0.538969 2.880738 6 6 0 3.371310 -0.435938 3.864854 7 6 0 2.378225 -1.406791 3.898661 8 6 0 1.350976 -1.351839 2.974373 9 1 0 0.552206 -2.085128 3.024715 10 1 0 2.391045 -2.191079 4.645631 11 1 0 4.181398 -0.445809 4.583580 12 1 0 4.115444 1.276813 2.832046 13 6 0 2.466229 1.636871 0.819310 14 1 0 3.470181 2.061497 0.862554 15 1 0 2.333328 1.191097 -0.167798 16 1 0 1.735035 2.439610 0.893342 17 8 0 -0.278072 1.601714 0.181235 18 6 0 -1.467098 -0.296277 -0.656111 19 1 0 -2.229153 0.419640 -0.956643 20 1 0 -0.946037 -0.639219 -1.554117 21 1 0 -1.943619 -1.161315 -0.190205 22 1 0 -0.246941 -1.374320 1.142959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380381 0.000000 3 C 2.585431 1.424736 0.000000 4 C 3.246477 2.537052 1.408929 0.000000 5 C 4.616552 3.756121 2.395082 1.401268 0.000000 6 C 5.339403 4.218681 2.805319 2.454959 1.386111 7 C 4.968038 3.667888 2.438222 2.831102 2.390380 8 C 3.715321 2.363861 1.403568 2.428677 2.733325 9 H 3.862492 2.515049 2.146824 3.405212 3.818569 10 H 5.849100 4.502845 3.413187 3.914106 3.381675 11 H 6.412056 5.301136 3.888164 3.426802 2.146407 12 H 5.333701 4.651180 3.372045 2.131437 1.084182 13 C 3.236208 3.150267 2.592251 1.508316 2.487605 14 H 4.319672 4.189686 3.444125 2.134045 2.532381 15 H 2.945117 3.057591 2.848567 2.161489 3.270692 16 H 3.069014 3.309352 3.036842 2.171600 3.175283 17 O 1.214165 2.301696 3.092216 3.268743 4.623991 18 C 1.520976 2.428359 3.818712 4.658420 6.012301 19 H 2.134270 3.286362 4.652969 5.374676 6.749907 20 H 2.143293 2.938362 4.194898 4.919249 6.267136 21 H 2.194787 2.579620 3.979368 5.066418 6.328846 22 H 2.001379 1.008948 2.025597 3.328404 4.407027 6 7 8 9 10 6 C 0.000000 7 C 1.389214 0.000000 8 C 2.390310 1.382956 0.000000 9 H 3.372389 2.135010 1.085486 0.000000 10 H 2.156630 1.083160 2.139900 2.453553 0.000000 11 H 1.083009 2.155002 3.379605 4.276501 2.501036 12 H 2.133998 3.370064 3.817376 4.902697 4.276555 13 C 3.793554 4.330592 3.849738 4.730811 5.412910 14 H 3.906503 4.737017 4.538907 5.512170 5.793152 15 H 4.470675 4.825674 4.159902 4.908991 5.883158 16 H 4.447028 4.923458 4.342037 5.139561 5.996108 17 O 5.571271 5.470490 4.379371 4.729433 6.437413 18 C 6.623354 6.063472 4.715524 4.563558 6.825248 19 H 7.439357 6.938138 5.604315 5.464525 7.716706 20 H 6.931526 6.432159 5.127506 5.030019 7.209803 21 H 6.724444 5.954613 4.572221 4.173522 6.575335 22 H 4.623961 3.806106 2.430621 2.164461 4.460356 11 12 13 14 15 11 H 0.000000 12 H 2.457570 0.000000 13 C 4.631317 2.626910 0.000000 14 H 4.542956 2.216076 1.090915 0.000000 15 H 5.354477 3.490322 1.091219 1.763989 0.000000 16 H 5.284714 3.282837 1.088355 1.776133 1.744350 17 O 6.592410 5.141531 2.817723 3.837316 2.666428 18 C 7.705987 6.768060 4.624391 5.678219 4.110228 19 H 8.516939 7.439276 5.165489 6.203836 4.694002 20 H 7.999958 6.966218 4.738914 5.712893 4.003270 21 H 7.798513 7.196577 5.319373 6.387805 4.881252 22 H 5.684205 5.376981 4.066118 5.069562 3.867459 16 17 18 19 20 16 H 0.000000 17 O 2.293853 0.000000 18 C 4.487710 2.391088 0.000000 19 H 4.818455 2.549271 1.087927 0.000000 20 H 4.759978 2.911942 1.093403 1.767639 0.000000 21 H 5.260535 3.247514 1.091985 1.779993 1.768619 22 H 4.305415 3.127724 2.426441 3.399380 2.881550 21 22 21 H 0.000000 22 H 2.168275 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3159432 0.7381965 0.5776783 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.9844840768 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.10D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.24D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.001950 0.002180 -0.004074 Rot= 1.000000 -0.000234 0.000056 -0.000020 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717578581 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003651613 0.002961030 0.005136623 2 7 0.007859454 -0.006989644 -0.010905294 3 6 -0.007211817 0.007498101 0.009892162 4 6 0.003003742 -0.003508630 -0.004039330 5 6 0.000029050 0.000002951 -0.000035757 6 6 -0.000011297 -0.000007711 -0.000004791 7 6 0.000016482 0.000010890 -0.000004745 8 6 -0.000038945 -0.000008295 -0.000029536 9 1 0.000009088 0.000003762 -0.000006071 10 1 -0.000003169 -0.000002137 0.000002593 11 1 -0.000004642 0.000000378 0.000003563 12 1 -0.000001676 0.000002494 0.000002005 13 6 -0.000117068 0.000047919 0.000054070 14 1 0.000012587 0.000030327 -0.000001463 15 1 0.000010824 0.000006263 0.000010185 16 1 0.000011505 -0.000018771 -0.000012462 17 8 0.000076682 -0.000031619 -0.000097358 18 6 -0.000013158 0.000032253 0.000006579 19 1 0.000005712 -0.000002928 -0.000000385 20 1 0.000006100 -0.000004273 0.000012543 21 1 -0.000011323 -0.000011548 -0.000002351 22 1 0.000023481 -0.000010814 0.000019221 ------------------------------------------------------------------- Cartesian Forces: Max 0.010905294 RMS 0.002811825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005713147 RMS 0.000841543 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 40 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.47D-05 DEPred=-2.20D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.8660D+00 4.1812D-01 Trust test= 1.12D+00 RLast= 1.39D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00035 0.00204 0.00650 0.01629 0.01796 Eigenvalues --- 0.01891 0.02008 0.02152 0.02212 0.02278 Eigenvalues --- 0.02356 0.02466 0.02653 0.04683 0.05730 Eigenvalues --- 0.05995 0.06138 0.06451 0.11735 0.12146 Eigenvalues --- 0.13743 0.13875 0.14381 0.14988 0.15394 Eigenvalues --- 0.15640 0.15854 0.15917 0.16363 0.19902 Eigenvalues --- 0.20401 0.21437 0.22148 0.22789 0.23383 Eigenvalues --- 0.25115 0.28616 0.31188 0.32763 0.33061 Eigenvalues --- 0.34133 0.34236 0.34478 0.34671 0.35106 Eigenvalues --- 0.35455 0.35563 0.35626 0.36272 0.37258 Eigenvalues --- 0.39985 0.43406 0.44898 0.46318 0.46763 Eigenvalues --- 0.47922 0.48223 0.77591 0.884621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.42290497D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24542 -0.24542 Iteration 1 RMS(Cart)= 0.00653341 RMS(Int)= 0.00003449 Iteration 2 RMS(Cart)= 0.00003658 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60854 -0.00003 0.00015 -0.00021 -0.00006 2.60848 R2 2.29444 -0.00001 -0.00002 -0.00004 -0.00006 2.29438 R3 2.87423 -0.00001 0.00004 0.00004 0.00007 2.87430 R4 2.69236 -0.00002 -0.00018 0.00017 -0.00001 2.69235 R5 1.90664 0.00000 0.00003 -0.00004 -0.00001 1.90663 R6 2.66249 -0.00009 0.00009 -0.00007 0.00002 2.66251 R7 2.65236 -0.00006 -0.00000 -0.00007 -0.00007 2.65229 R8 2.64801 -0.00001 -0.00001 0.00002 0.00001 2.64803 R9 2.85030 -0.00000 -0.00002 -0.00011 -0.00014 2.85016 R10 2.61937 0.00004 0.00002 0.00002 0.00004 2.61940 R11 2.04881 0.00000 -0.00001 -0.00001 -0.00001 2.04879 R12 2.62523 0.00003 -0.00005 -0.00002 -0.00006 2.62517 R13 2.04659 -0.00000 -0.00001 0.00000 -0.00001 2.04658 R14 2.61341 0.00000 0.00002 -0.00001 0.00001 2.61342 R15 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R16 2.05127 -0.00001 0.00003 -0.00003 0.00000 2.05128 R17 2.06153 0.00002 -0.00006 0.00010 0.00003 2.06156 R18 2.06211 -0.00001 0.00019 -0.00005 0.00014 2.06224 R19 2.05669 -0.00002 -0.00011 -0.00015 -0.00026 2.05644 R20 2.05588 -0.00001 -0.00005 -0.00003 -0.00008 2.05580 R21 2.06623 -0.00001 0.00003 -0.00004 -0.00001 2.06622 R22 2.06355 0.00001 0.00005 0.00006 0.00011 2.06366 A1 2.18003 0.00003 0.00024 0.00036 0.00060 2.18063 A2 1.98192 0.00000 -0.00051 -0.00007 -0.00058 1.98134 A3 2.12055 -0.00003 0.00028 -0.00028 0.00001 2.12056 A4 2.34469 0.00007 0.00089 0.00038 0.00125 2.34595 A5 1.96978 0.00059 -0.00014 0.00004 -0.00012 1.96966 A6 1.94661 -0.00010 0.00035 -0.00078 -0.00045 1.94616 A7 2.21831 -0.00008 -0.00008 0.00075 0.00067 2.21897 A8 1.97909 0.00004 0.00023 -0.00077 -0.00054 1.97855 A9 2.08446 0.00014 -0.00007 0.00008 0.00001 2.08447 A10 2.04066 -0.00005 -0.00002 -0.00009 -0.00011 2.04055 A11 2.18795 0.00001 -0.00001 0.00043 0.00042 2.18837 A12 2.05016 0.00004 0.00008 -0.00021 -0.00013 2.05004 A13 2.15483 -0.00004 0.00008 0.00002 0.00010 2.15493 A14 2.05114 0.00002 -0.00004 0.00000 -0.00004 2.05110 A15 2.07696 0.00001 -0.00004 -0.00001 -0.00005 2.07691 A16 2.07563 0.00002 -0.00007 0.00005 -0.00002 2.07561 A17 2.09889 -0.00001 0.00004 -0.00006 -0.00001 2.09888 A18 2.10853 -0.00001 0.00003 0.00001 0.00004 2.10857 A19 2.07940 -0.00000 0.00003 -0.00009 -0.00006 2.07934 A20 2.11103 0.00001 -0.00000 0.00008 0.00008 2.11112 A21 2.09262 -0.00001 -0.00002 0.00000 -0.00002 2.09260 A22 2.13086 -0.00009 0.00005 0.00004 0.00009 2.13095 A23 2.07069 0.00004 0.00010 -0.00007 0.00002 2.07071 A24 2.08146 0.00005 -0.00015 0.00005 -0.00011 2.08135 A25 1.90808 0.00002 0.00004 0.00012 0.00016 1.90824 A26 1.94598 -0.00000 -0.00037 0.00024 -0.00013 1.94585 A27 1.96346 0.00000 0.00012 -0.00007 0.00006 1.96352 A28 1.88278 -0.00001 -0.00003 -0.00006 -0.00010 1.88269 A29 1.90550 -0.00001 0.00026 -0.00008 0.00019 1.90569 A30 1.85565 -0.00001 -0.00002 -0.00017 -0.00018 1.85546 A31 1.89625 0.00000 0.00005 -0.00016 -0.00011 1.89614 A32 1.90303 -0.00002 0.00060 0.00003 0.00063 1.90366 A33 1.97660 0.00002 -0.00080 0.00016 -0.00064 1.97596 A34 1.88949 0.00001 0.00042 0.00008 0.00050 1.88999 A35 1.91079 -0.00000 -0.00004 -0.00017 -0.00021 1.91058 A36 1.88589 -0.00000 -0.00018 0.00006 -0.00011 1.88578 D1 -0.36054 0.00166 0.00139 0.00284 0.00423 -0.35631 D2 3.03097 -0.00147 -0.00447 0.00497 0.00050 3.03147 D3 2.82044 0.00161 0.00092 0.00262 0.00354 2.82398 D4 -0.07124 -0.00152 -0.00494 0.00475 -0.00019 -0.07143 D5 2.63237 0.00003 0.00965 0.00054 0.01019 2.64256 D6 -1.59498 0.00003 0.01052 0.00056 0.01109 -1.58389 D7 0.50526 0.00002 0.01020 0.00077 0.01097 0.51623 D8 -0.47134 -0.00002 0.00919 0.00032 0.00951 -0.46183 D9 1.58449 -0.00002 0.01007 0.00034 0.01041 1.59490 D10 -2.59845 -0.00002 0.00974 0.00054 0.01029 -2.58817 D11 -0.15708 -0.00571 -0.00000 0.00000 0.00000 -0.15708 D12 2.92831 -0.00370 0.00156 0.00139 0.00295 2.93127 D13 2.73700 -0.00254 0.00575 -0.00203 0.00372 2.74072 D14 -0.46079 -0.00053 0.00731 -0.00064 0.00668 -0.45411 D15 3.05950 0.00124 0.00142 0.00196 0.00338 3.06288 D16 -0.18583 0.00133 0.00200 0.00350 0.00549 -0.18033 D17 -0.02287 -0.00088 -0.00023 0.00051 0.00028 -0.02259 D18 3.01499 -0.00079 0.00034 0.00205 0.00240 3.01738 D19 -3.08588 -0.00094 -0.00096 -0.00163 -0.00258 -3.08847 D20 0.03532 -0.00107 -0.00089 -0.00118 -0.00206 0.03326 D21 0.00425 0.00090 0.00047 -0.00033 0.00014 0.00440 D22 3.12545 0.00076 0.00054 0.00013 0.00067 3.12612 D23 0.01524 0.00036 0.00005 -0.00030 -0.00025 0.01500 D24 3.13236 0.00023 0.00015 0.00012 0.00027 3.13263 D25 -3.03103 0.00028 -0.00047 -0.00175 -0.00223 -3.03325 D26 0.08609 0.00016 -0.00037 -0.00133 -0.00170 0.08439 D27 -2.86281 -0.00005 -0.00854 -0.00099 -0.00953 -2.87234 D28 -0.78255 -0.00005 -0.00878 -0.00084 -0.00963 -0.79218 D29 1.30036 -0.00005 -0.00899 -0.00093 -0.00992 1.29044 D30 0.17453 0.00003 -0.00797 0.00056 -0.00740 0.16713 D31 2.25479 0.00003 -0.00821 0.00071 -0.00750 2.24729 D32 -1.94549 0.00003 -0.00841 0.00062 -0.00779 -1.95328 D33 0.01182 0.00018 -0.00009 -0.00012 -0.00021 0.01161 D34 3.13623 -0.00006 0.00001 0.00018 0.00020 3.13643 D35 -3.10495 0.00031 -0.00019 -0.00054 -0.00074 -3.10569 D36 0.01946 0.00007 -0.00009 -0.00024 -0.00033 0.01913 D37 -0.03085 -0.00020 0.00031 0.00032 0.00063 -0.03022 D38 3.12813 -0.00030 -0.00005 0.00034 0.00029 3.12842 D39 3.12802 0.00005 0.00020 0.00002 0.00023 3.12825 D40 0.00382 -0.00005 -0.00016 0.00003 -0.00012 0.00370 D41 0.02335 -0.00034 -0.00051 -0.00010 -0.00061 0.02274 D42 -3.09772 -0.00021 -0.00058 -0.00056 -0.00114 -3.09886 D43 -3.13544 -0.00024 -0.00015 -0.00012 -0.00027 -3.13571 D44 0.02667 -0.00011 -0.00022 -0.00057 -0.00079 0.02587 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.032920 0.001800 NO RMS Displacement 0.006535 0.001200 NO Predicted change in Energy=-1.666232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472244 0.405135 0.253053 2 7 0 0.121063 -0.433527 1.175004 3 6 0 1.292496 -0.358243 1.982428 4 6 0 2.311361 0.612549 1.914678 5 6 0 3.324175 0.537561 2.880161 6 6 0 3.372456 -0.438516 3.863165 7 6 0 2.377982 -1.407902 3.896857 8 6 0 1.350351 -1.350759 2.973120 9 1 0 0.551104 -2.083578 3.022790 10 1 0 2.390143 -2.192923 4.643069 11 1 0 4.183038 -0.450142 4.581303 12 1 0 4.117759 1.274676 2.831976 13 6 0 2.466474 1.641059 0.822478 14 1 0 3.467874 2.071156 0.870947 15 1 0 2.340470 1.196451 -0.166140 16 1 0 1.730467 2.439378 0.894610 17 8 0 -0.274757 1.600363 0.172107 18 6 0 -1.468790 -0.298980 -0.655023 19 1 0 -2.224298 0.419565 -0.965497 20 1 0 -0.948134 -0.656640 -1.547498 21 1 0 -1.953601 -1.154714 -0.180438 22 1 0 -0.248300 -1.371972 1.145704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380348 0.000000 3 C 2.586077 1.424731 0.000000 4 C 3.248457 2.537479 1.408941 0.000000 5 C 4.618661 3.756394 2.395017 1.401275 0.000000 6 C 5.341008 4.218743 2.805324 2.455049 1.386129 7 C 4.968722 3.667639 2.438258 2.831201 2.390351 8 C 3.715344 2.363405 1.403533 2.428667 2.733199 9 H 3.861654 2.514342 2.146810 3.405219 3.818459 10 H 5.849393 4.502407 3.413193 3.914205 3.381686 11 H 6.413805 5.301206 3.888165 3.426861 2.146412 12 H 5.336203 4.651568 3.371982 2.131412 1.084175 13 C 3.238489 3.151053 2.592473 1.508242 2.487453 14 H 4.322261 4.191304 3.445234 2.134111 2.531700 15 H 2.951824 3.062885 2.851608 2.161386 3.268296 16 H 3.066215 3.304903 3.033455 2.171469 3.177928 17 O 1.214135 2.301995 3.093490 3.271136 4.627679 18 C 1.521014 2.427907 3.818948 4.660878 6.014136 19 H 2.134190 3.287891 4.654363 5.376324 6.751930 20 H 2.143787 2.933425 4.191640 4.921566 6.267608 21 H 2.194416 2.581001 3.981144 5.069776 6.331349 22 H 2.001271 1.008944 2.025292 3.328891 4.406499 6 7 8 9 10 6 C 0.000000 7 C 1.389181 0.000000 8 C 2.390246 1.382961 0.000000 9 H 3.372311 2.134950 1.085488 0.000000 10 H 2.156648 1.083161 2.139892 2.453431 0.000000 11 H 1.083005 2.154994 3.379568 4.276449 2.501115 12 H 2.133977 3.370018 3.817247 4.902581 4.276559 13 C 3.793576 4.330797 3.849931 4.731060 5.413147 14 H 3.906524 4.737916 4.540104 5.513600 5.794202 15 H 4.469162 4.826179 4.162159 4.912198 5.883775 16 H 4.448676 4.922837 4.339335 5.135871 5.995359 17 O 5.575221 5.473613 4.381298 4.730735 6.440513 18 C 6.623530 6.061928 4.713514 4.559722 6.822621 19 H 7.441501 6.939964 5.605789 5.465804 7.718431 20 H 6.927507 6.424053 5.118674 5.017111 7.199124 21 H 6.725366 5.954078 4.571593 4.170972 6.573599 22 H 4.622317 3.803616 2.428083 2.160760 4.457231 11 12 13 14 15 11 H 0.000000 12 H 2.457520 0.000000 13 C 4.631250 2.626606 0.000000 14 H 4.542592 2.214128 1.090933 0.000000 15 H 5.352059 3.486197 1.091292 1.764000 0.000000 16 H 5.287356 3.287716 1.088220 1.776156 1.744180 17 O 6.596780 5.145402 2.817620 3.836314 2.667765 18 C 7.706174 6.770899 4.629585 5.684784 4.121381 19 H 8.519233 7.441350 5.166454 6.204925 4.698897 20 H 7.995860 6.969436 4.749290 5.726331 4.019579 21 H 7.799291 7.199860 5.325340 6.395626 4.895634 22 H 5.682418 5.376870 4.068517 5.073517 3.875495 16 17 18 19 20 16 H 0.000000 17 O 2.290606 0.000000 18 C 4.487227 2.391100 0.000000 19 H 4.814541 2.547379 1.087885 0.000000 20 H 4.766982 2.916255 1.093396 1.767919 0.000000 21 H 5.257906 3.245498 1.092041 1.779873 1.768586 22 H 4.301739 3.127837 2.425598 3.401668 2.873118 21 22 21 H 0.000000 22 H 2.171153 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152354 0.7381182 0.5772689 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.9403371726 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.09D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.17D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.001727 -0.000348 -0.002791 Rot= 1.000000 0.000107 0.000130 0.000060 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.717580626 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003607387 0.002912722 0.005033876 2 7 0.007704414 -0.006851323 -0.010705415 3 6 -0.007061494 0.007291962 0.009606475 4 6 0.002924677 -0.003394683 -0.003897841 5 6 0.000010050 0.000009024 -0.000008123 6 6 -0.000007944 -0.000004719 0.000001623 7 6 0.000011347 0.000015565 -0.000002408 8 6 -0.000003573 -0.000005952 0.000025331 9 1 0.000004104 0.000006190 0.000002132 10 1 0.000001386 -0.000001667 0.000001192 11 1 -0.000001013 -0.000003807 0.000001846 12 1 -0.000003478 -0.000000271 0.000002146 13 6 -0.000032394 0.000001023 -0.000028309 14 1 0.000001823 0.000011658 0.000003096 15 1 0.000003819 0.000014931 0.000019479 16 1 0.000008677 0.000018399 0.000005207 17 8 0.000041172 -0.000015738 -0.000063165 18 6 -0.000032496 -0.000001377 0.000015697 19 1 0.000012220 -0.000001062 -0.000003878 20 1 0.000006009 0.000002112 -0.000001874 21 1 0.000005539 -0.000006250 -0.000006193 22 1 0.000014544 0.000003262 -0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.010705415 RMS 0.002747855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005654219 RMS 0.000832439 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 40 out of 41 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= -2.05D-06 DEPred=-1.67D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 2.8660D+00 1.0727D-01 Trust test= 1.23D+00 RLast= 3.58D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00038 0.00223 0.00580 0.01525 0.01669 Eigenvalues --- 0.01867 0.01937 0.02171 0.02226 0.02277 Eigenvalues --- 0.02325 0.02468 0.02642 0.04558 0.05732 Eigenvalues --- 0.06000 0.06138 0.06451 0.11757 0.12144 Eigenvalues --- 0.13750 0.13879 0.14392 0.14979 0.15389 Eigenvalues --- 0.15640 0.15859 0.15916 0.16361 0.19878 Eigenvalues --- 0.20445 0.21430 0.22179 0.22741 0.23377 Eigenvalues --- 0.25069 0.28589 0.31224 0.32811 0.33045 Eigenvalues --- 0.34136 0.34238 0.34472 0.34671 0.35088 Eigenvalues --- 0.35462 0.35563 0.35628 0.36275 0.37279 Eigenvalues --- 0.39951 0.43437 0.44903 0.46336 0.46771 Eigenvalues --- 0.47934 0.48293 0.77195 0.884171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-7.97937419D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71697 0.36645 -0.08342 Iteration 1 RMS(Cart)= 0.00207730 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60848 -0.00003 0.00007 -0.00011 -0.00005 2.60843 R2 2.29438 -0.00000 0.00001 -0.00005 -0.00004 2.29434 R3 2.87430 0.00001 -0.00001 0.00009 0.00009 2.87439 R4 2.69235 0.00005 -0.00006 0.00024 0.00018 2.69253 R5 1.90663 -0.00001 0.00001 -0.00004 -0.00003 1.90660 R6 2.66251 -0.00003 0.00002 -0.00002 0.00000 2.66251 R7 2.65229 -0.00001 0.00002 0.00003 0.00005 2.65234 R8 2.64803 0.00000 -0.00001 0.00003 0.00003 2.64805 R9 2.85016 0.00003 0.00003 0.00004 0.00007 2.85023 R10 2.61940 0.00002 -0.00000 0.00000 -0.00000 2.61940 R11 2.04879 -0.00000 0.00000 -0.00001 -0.00001 2.04878 R12 2.62517 0.00001 0.00000 -0.00005 -0.00005 2.62512 R13 2.04658 0.00000 -0.00000 0.00000 0.00000 2.04658 R14 2.61342 -0.00000 0.00000 -0.00001 -0.00000 2.61341 R15 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R16 2.05128 -0.00001 0.00001 -0.00001 -0.00000 2.05127 R17 2.06156 0.00001 -0.00003 0.00006 0.00003 2.06159 R18 2.06224 -0.00002 0.00002 -0.00011 -0.00008 2.06216 R19 2.05644 0.00001 0.00004 -0.00006 -0.00003 2.05641 R20 2.05580 -0.00001 0.00000 0.00000 0.00001 2.05581 R21 2.06622 0.00000 0.00001 -0.00002 -0.00001 2.06621 R22 2.06366 -0.00000 -0.00001 0.00000 -0.00001 2.06365 A1 2.18063 0.00003 -0.00009 0.00044 0.00036 2.18098 A2 1.98134 -0.00002 -0.00001 -0.00015 -0.00016 1.98119 A3 2.12056 -0.00001 0.00009 -0.00027 -0.00017 2.12038 A4 2.34595 0.00016 -0.00005 0.00066 0.00060 2.34654 A5 1.96966 0.00051 -0.00001 0.00005 0.00003 1.96968 A6 1.94616 -0.00013 0.00025 -0.00034 -0.00010 1.94606 A7 2.21897 -0.00001 -0.00022 0.00049 0.00027 2.21924 A8 1.97855 0.00003 0.00023 -0.00040 -0.00017 1.97838 A9 2.08447 0.00007 -0.00003 -0.00005 -0.00008 2.08439 A10 2.04055 -0.00004 0.00002 -0.00003 -0.00001 2.04054 A11 2.18837 0.00006 -0.00012 0.00044 0.00032 2.18868 A12 2.05004 -0.00001 0.00006 -0.00028 -0.00022 2.04982 A13 2.15493 -0.00001 -0.00000 0.00007 0.00007 2.15500 A14 2.05110 0.00001 -0.00000 -0.00002 -0.00003 2.05107 A15 2.07691 -0.00000 0.00000 -0.00004 -0.00004 2.07687 A16 2.07561 0.00001 -0.00002 -0.00002 -0.00004 2.07557 A17 2.09888 -0.00000 0.00002 -0.00000 0.00001 2.09889 A18 2.10857 -0.00001 -0.00000 0.00003 0.00003 2.10860 A19 2.07934 0.00000 0.00003 -0.00004 -0.00001 2.07933 A20 2.11112 0.00000 -0.00002 0.00006 0.00004 2.11115 A21 2.09260 -0.00000 -0.00000 -0.00002 -0.00002 2.09258 A22 2.13095 -0.00005 -0.00001 0.00009 0.00008 2.13104 A23 2.07071 0.00002 0.00003 -0.00001 0.00002 2.07073 A24 2.08135 0.00003 -0.00002 -0.00008 -0.00010 2.08125 A25 1.90824 -0.00000 -0.00003 -0.00004 -0.00007 1.90817 A26 1.94585 0.00001 -0.00009 0.00027 0.00018 1.94603 A27 1.96352 0.00001 0.00003 -0.00003 -0.00001 1.96351 A28 1.88269 -0.00000 0.00002 0.00003 0.00005 1.88273 A29 1.90569 -0.00002 0.00004 -0.00021 -0.00017 1.90551 A30 1.85546 -0.00000 0.00005 -0.00003 0.00002 1.85548 A31 1.89614 -0.00000 0.00005 -0.00011 -0.00006 1.89608 A32 1.90366 -0.00001 0.00003 -0.00011 -0.00008 1.90358 A33 1.97596 0.00001 -0.00009 0.00024 0.00015 1.97610 A34 1.88999 -0.00000 0.00000 -0.00011 -0.00011 1.88988 A35 1.91058 0.00001 0.00005 -0.00003 0.00002 1.91060 A36 1.88578 -0.00000 -0.00003 0.00010 0.00007 1.88585 D1 -0.35631 0.00159 -0.00072 0.00428 0.00356 -0.35275 D2 3.03147 -0.00150 -0.00166 0.00228 0.00062 3.03209 D3 2.82398 0.00156 -0.00069 0.00360 0.00291 2.82689 D4 -0.07143 -0.00153 -0.00163 0.00159 -0.00003 -0.07146 D5 2.64256 0.00002 0.00039 -0.00172 -0.00132 2.64124 D6 -1.58389 0.00001 0.00044 -0.00197 -0.00153 -1.58543 D7 0.51623 0.00001 0.00036 -0.00176 -0.00140 0.51483 D8 -0.46183 -0.00001 0.00043 -0.00239 -0.00196 -0.46379 D9 1.59490 -0.00002 0.00048 -0.00265 -0.00217 1.59273 D10 -2.58817 -0.00002 0.00040 -0.00244 -0.00204 -2.59021 D11 -0.15708 -0.00565 -0.00000 0.00000 -0.00000 -0.15708 D12 2.93127 -0.00370 -0.00031 0.00072 0.00042 2.93169 D13 2.74072 -0.00253 0.00090 0.00201 0.00292 2.74364 D14 -0.45411 -0.00058 0.00060 0.00274 0.00334 -0.45077 D15 3.06288 0.00119 -0.00047 0.00125 0.00078 3.06366 D16 -0.18033 0.00125 -0.00088 0.00265 0.00177 -0.17856 D17 -0.02259 -0.00086 -0.00016 0.00049 0.00034 -0.02225 D18 3.01738 -0.00081 -0.00056 0.00189 0.00133 3.01871 D19 -3.08847 -0.00090 0.00041 -0.00101 -0.00060 -3.08906 D20 0.03326 -0.00104 0.00028 -0.00073 -0.00045 0.03280 D21 0.00440 0.00088 0.00012 -0.00032 -0.00020 0.00420 D22 3.12612 0.00074 -0.00000 -0.00005 -0.00005 3.12607 D23 0.01500 0.00036 0.00009 -0.00026 -0.00017 0.01483 D24 3.13263 0.00022 -0.00003 0.00010 0.00008 3.13271 D25 -3.03325 0.00030 0.00047 -0.00158 -0.00111 -3.03436 D26 0.08439 0.00017 0.00036 -0.00122 -0.00087 0.08352 D27 -2.87234 -0.00003 -0.00020 -0.00152 -0.00172 -2.87406 D28 -0.79218 -0.00003 -0.00026 -0.00133 -0.00159 -0.79377 D29 1.29044 -0.00002 -0.00025 -0.00120 -0.00144 1.28899 D30 0.16713 0.00002 -0.00061 -0.00010 -0.00071 0.16642 D31 2.24729 0.00003 -0.00067 0.00009 -0.00058 2.24671 D32 -1.95328 0.00004 -0.00065 0.00022 -0.00043 -1.95371 D33 0.01161 0.00018 0.00003 -0.00017 -0.00015 0.01147 D34 3.13643 -0.00007 -0.00005 0.00009 0.00004 3.13647 D35 -3.10569 0.00031 0.00014 -0.00054 -0.00040 -3.10609 D36 0.01913 0.00007 0.00006 -0.00028 -0.00021 0.01892 D37 -0.03022 -0.00020 -0.00007 0.00036 0.00029 -0.02993 D38 3.12842 -0.00029 -0.00010 0.00029 0.00019 3.12861 D39 3.12825 0.00005 0.00001 0.00010 0.00010 3.12835 D40 0.00370 -0.00005 -0.00002 0.00002 0.00000 0.00370 D41 0.02274 -0.00033 -0.00000 -0.00012 -0.00012 0.02262 D42 -3.09886 -0.00019 0.00012 -0.00040 -0.00027 -3.09913 D43 -3.13571 -0.00024 0.00002 -0.00005 -0.00002 -3.13573 D44 0.02587 -0.00010 0.00015 -0.00032 -0.00017 0.02570 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.010342 0.001800 NO RMS Displacement 0.002077 0.001200 NO Predicted change in Energy=-3.667280D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471399 0.404391 0.250910 2 7 0 0.121923 -0.433380 1.173624 3 6 0 1.292944 -0.357818 1.981786 4 6 0 2.312052 0.612758 1.914586 5 6 0 3.324636 0.537197 2.880286 6 6 0 3.372429 -0.439072 3.863122 7 6 0 2.377542 -1.408005 3.896525 8 6 0 1.350226 -1.350411 2.972469 9 1 0 0.550819 -2.083074 3.021823 10 1 0 2.389151 -2.193092 4.642677 11 1 0 4.182852 -0.451075 4.581434 12 1 0 4.118352 1.274189 2.832555 13 6 0 2.467341 1.642570 0.823587 14 1 0 3.468381 2.073376 0.873485 15 1 0 2.342503 1.199127 -0.165655 16 1 0 1.730810 2.440355 0.896056 17 8 0 -0.272000 1.599050 0.166635 18 6 0 -1.470283 -0.300183 -0.654313 19 1 0 -2.225947 0.418524 -0.964048 20 1 0 -0.951656 -0.659000 -1.547498 21 1 0 -1.954683 -1.155122 -0.177888 22 1 0 -0.248906 -1.371303 1.146695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380324 0.000000 3 C 2.586465 1.424824 0.000000 4 C 3.249436 2.537734 1.408942 0.000000 5 C 4.619647 3.756605 2.395021 1.401290 0.000000 6 C 5.341772 4.218912 2.805403 2.455105 1.386129 7 C 4.969080 3.667683 2.438334 2.831229 2.390301 8 C 3.715445 2.363370 1.403558 2.428634 2.733104 9 H 3.861395 2.514216 2.146843 3.405206 3.818365 10 H 5.849554 4.502359 3.413245 3.914234 3.381661 11 H 6.414617 5.301379 3.888243 3.426910 2.146420 12 H 5.337346 4.651805 3.371971 2.131403 1.084169 13 C 3.239945 3.151679 2.592718 1.508279 2.487331 14 H 4.323769 4.191979 3.445514 2.134102 2.531355 15 H 2.953502 3.064265 2.852569 2.161517 3.268102 16 H 3.067750 3.305134 3.033201 2.171487 3.177965 17 O 1.214114 2.302168 3.094052 3.271915 4.628955 18 C 1.521060 2.427801 3.819394 4.662485 6.015468 19 H 2.134188 3.287533 4.654378 5.377517 6.752922 20 H 2.143762 2.933936 4.193422 4.924955 6.270792 21 H 2.194556 2.580656 3.980824 5.070392 6.331475 22 H 2.001256 1.008930 2.025297 3.329364 4.406576 6 7 8 9 10 6 C 0.000000 7 C 1.389153 0.000000 8 C 2.390211 1.382959 0.000000 9 H 3.372241 2.134887 1.085487 0.000000 10 H 2.156647 1.083162 2.139877 2.453312 0.000000 11 H 1.083006 2.154985 3.379548 4.276385 2.501147 12 H 2.133948 3.369958 3.817149 4.902482 4.276531 13 C 3.793573 4.330938 3.850140 4.731355 5.413305 14 H 3.906346 4.738007 4.540334 5.513946 5.794333 15 H 4.469395 4.826973 4.163241 4.913551 5.884673 16 H 4.448539 4.922494 4.338922 5.135433 5.994949 17 O 5.576722 5.474900 4.382196 4.731508 6.441818 18 C 6.624076 6.061614 4.712940 4.558238 6.821763 19 H 7.441697 6.939271 5.604846 5.464026 7.717191 20 H 6.929711 6.425104 5.119259 5.016384 7.199493 21 H 6.724627 5.952559 4.570044 4.168547 6.571463 22 H 4.621915 3.802781 2.427160 2.159231 4.456071 11 12 13 14 15 11 H 0.000000 12 H 2.457493 0.000000 13 C 4.631171 2.626309 0.000000 14 H 4.542269 2.213395 1.090947 0.000000 15 H 5.352093 3.485475 1.091249 1.764008 0.000000 16 H 5.287238 3.287907 1.088206 1.776045 1.744146 17 O 6.598422 5.146636 2.817351 3.836023 2.665704 18 C 7.706735 6.772721 4.632857 5.688441 4.126022 19 H 8.519464 7.442882 5.169224 6.208094 4.702925 20 H 7.998138 6.973311 4.754872 5.732693 4.026612 21 H 7.798472 7.200422 5.327694 6.398297 4.899841 22 H 5.681965 5.377146 4.070114 5.075301 3.878759 16 17 18 19 20 16 H 0.000000 17 O 2.291527 0.000000 18 C 4.490122 2.391010 0.000000 19 H 4.817023 2.547547 1.087889 0.000000 20 H 4.772062 2.915300 1.093391 1.767849 0.000000 21 H 5.259626 3.245856 1.092036 1.779885 1.768625 22 H 4.302422 3.127947 2.425426 3.401089 2.874006 21 22 21 H 0.000000 22 H 2.170468 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3148439 0.7380598 0.5770274 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.9091789470 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.08D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.15D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.001456 -0.000868 -0.001858 Rot= 1.000000 0.000145 0.000120 0.000062 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(RB3LYP) = -479.717581054 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003565315 0.002860999 0.004963966 2 7 0.007678882 -0.006791374 -0.010575714 3 6 -0.007054247 0.007241067 0.009510323 4 6 0.002908775 -0.003336708 -0.003864877 5 6 0.000001229 0.000005405 -0.000003267 6 6 -0.000002287 0.000001200 0.000002645 7 6 0.000002283 0.000008127 -0.000002458 8 6 -0.000001876 -0.000003101 0.000011956 9 1 0.000001310 0.000003241 -0.000000622 10 1 0.000002362 -0.000001017 0.000000508 11 1 -0.000000863 -0.000003921 0.000000922 12 1 -0.000002260 -0.000000415 0.000000143 13 6 -0.000003589 -0.000001446 -0.000027947 14 1 0.000000502 0.000001409 0.000001571 15 1 -0.000001873 0.000008253 0.000010913 16 1 0.000003176 0.000010239 0.000005428 17 8 0.000022557 -0.000003031 -0.000032145 18 6 -0.000027508 -0.000003216 0.000021170 19 1 0.000010475 -0.000000744 -0.000002113 20 1 0.000007338 0.000001205 -0.000001512 21 1 0.000003148 -0.000005462 -0.000010022 22 1 0.000017781 0.000009292 -0.000008868 ------------------------------------------------------------------- Cartesian Forces: Max 0.010575714 RMS 0.002723773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005632521 RMS 0.000829182 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 40 out of 41 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= -4.28D-07 DEPred=-3.67D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.86D-03 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00037 0.00232 0.00581 0.01187 0.01653 Eigenvalues --- 0.01869 0.01931 0.02179 0.02247 0.02282 Eigenvalues --- 0.02331 0.02471 0.02644 0.04381 0.05735 Eigenvalues --- 0.05971 0.06125 0.06452 0.11822 0.12141 Eigenvalues --- 0.13752 0.13894 0.14395 0.14971 0.15390 Eigenvalues --- 0.15645 0.15860 0.15916 0.16359 0.19841 Eigenvalues --- 0.20469 0.21446 0.22230 0.22726 0.23366 Eigenvalues --- 0.24957 0.28574 0.31153 0.32821 0.33055 Eigenvalues --- 0.34133 0.34238 0.34480 0.34671 0.35096 Eigenvalues --- 0.35460 0.35563 0.35628 0.36273 0.37266 Eigenvalues --- 0.40139 0.43446 0.45231 0.46352 0.46776 Eigenvalues --- 0.48101 0.48305 0.77117 0.884421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.92744020D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81721 -0.90242 0.03692 0.04828 Iteration 1 RMS(Cart)= 0.00162573 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60843 -0.00005 -0.00006 -0.00012 -0.00018 2.60825 R2 2.29434 0.00000 -0.00002 0.00003 0.00000 2.29435 R3 2.87439 0.00000 0.00006 0.00000 0.00006 2.87445 R4 2.69253 0.00000 0.00018 -0.00012 0.00006 2.69259 R5 1.90660 -0.00001 -0.00003 -0.00003 -0.00005 1.90655 R6 2.66251 -0.00002 -0.00002 0.00001 -0.00000 2.66251 R7 2.65234 -0.00002 0.00004 -0.00001 0.00004 2.65238 R8 2.64805 0.00000 0.00002 -0.00002 0.00000 2.64806 R9 2.85023 0.00002 0.00007 0.00003 0.00011 2.85034 R10 2.61940 0.00002 -0.00001 0.00000 -0.00000 2.61940 R11 2.04878 -0.00000 -0.00001 -0.00000 -0.00001 2.04877 R12 2.62512 0.00002 -0.00003 0.00000 -0.00003 2.62509 R13 2.04658 -0.00000 0.00000 -0.00000 0.00000 2.04658 R14 2.61341 -0.00000 -0.00001 0.00000 -0.00001 2.61341 R15 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R16 2.05127 -0.00000 -0.00001 0.00000 -0.00001 2.05127 R17 2.06159 0.00000 0.00003 -0.00001 0.00002 2.06161 R18 2.06216 -0.00001 -0.00011 -0.00001 -0.00012 2.06204 R19 2.05641 0.00001 0.00002 0.00001 0.00004 2.05645 R20 2.05581 -0.00001 0.00002 -0.00002 0.00001 2.05582 R21 2.06621 0.00000 -0.00001 0.00002 0.00001 2.06622 R22 2.06365 -0.00000 -0.00003 -0.00001 -0.00003 2.06362 A1 2.18098 0.00002 0.00019 0.00001 0.00020 2.18118 A2 1.98119 -0.00001 0.00002 0.00000 0.00002 1.98121 A3 2.12038 -0.00000 -0.00020 -0.00001 -0.00021 2.12017 A4 2.34654 0.00017 0.00021 -0.00002 0.00019 2.34673 A5 1.96968 0.00050 0.00006 -0.00005 0.00001 1.96970 A6 1.94606 -0.00013 -0.00011 0.00009 -0.00002 1.94604 A7 2.21924 0.00001 0.00018 0.00005 0.00024 2.21948 A8 1.97838 -0.00000 -0.00014 -0.00002 -0.00016 1.97821 A9 2.08439 0.00008 -0.00005 -0.00002 -0.00007 2.08432 A10 2.04054 -0.00005 0.00000 0.00002 0.00002 2.04056 A11 2.18868 0.00006 0.00022 -0.00005 0.00017 2.18886 A12 2.04982 -0.00001 -0.00018 0.00003 -0.00016 2.04966 A13 2.15500 -0.00000 0.00003 -0.00000 0.00003 2.15503 A14 2.05107 0.00001 -0.00001 -0.00001 -0.00002 2.05105 A15 2.07687 -0.00000 -0.00002 0.00001 -0.00001 2.07686 A16 2.07557 0.00001 -0.00002 -0.00001 -0.00003 2.07555 A17 2.09889 -0.00000 0.00000 0.00003 0.00004 2.09893 A18 2.10860 -0.00001 0.00001 -0.00002 -0.00001 2.10859 A19 2.07933 0.00000 -0.00001 0.00001 -0.00000 2.07932 A20 2.11115 0.00000 0.00002 -0.00002 0.00000 2.11116 A21 2.09258 -0.00000 -0.00001 0.00001 0.00000 2.09258 A22 2.13104 -0.00005 0.00005 0.00000 0.00005 2.13109 A23 2.07073 0.00002 -0.00001 -0.00001 -0.00002 2.07072 A24 2.08125 0.00003 -0.00004 0.00000 -0.00004 2.08121 A25 1.90817 -0.00000 -0.00008 -0.00003 -0.00011 1.90806 A26 1.94603 0.00001 0.00024 -0.00001 0.00022 1.94626 A27 1.96351 0.00000 -0.00003 -0.00004 -0.00007 1.96344 A28 1.88273 0.00000 0.00005 0.00005 0.00010 1.88284 A29 1.90551 -0.00000 -0.00021 0.00004 -0.00017 1.90535 A30 1.85548 0.00000 0.00003 -0.00001 0.00003 1.85551 A31 1.89608 -0.00000 -0.00005 -0.00001 -0.00006 1.89602 A32 1.90358 -0.00001 -0.00024 -0.00013 -0.00037 1.90321 A33 1.97610 0.00002 0.00033 0.00015 0.00048 1.97659 A34 1.88988 0.00000 -0.00021 -0.00003 -0.00024 1.88964 A35 1.91060 0.00000 0.00004 0.00007 0.00011 1.91072 A36 1.88585 -0.00000 0.00010 -0.00006 0.00004 1.88589 D1 -0.35275 0.00156 0.00227 0.00026 0.00253 -0.35022 D2 3.03209 -0.00151 0.00135 0.00015 0.00150 3.03359 D3 2.82689 0.00154 0.00189 0.00009 0.00198 2.82887 D4 -0.07146 -0.00153 0.00096 -0.00002 0.00095 -0.07051 D5 2.64124 0.00001 -0.00385 0.00025 -0.00360 2.63764 D6 -1.58543 0.00001 -0.00427 0.00014 -0.00413 -1.58955 D7 0.51483 0.00000 -0.00408 0.00007 -0.00402 0.51081 D8 -0.46379 -0.00000 -0.00422 0.00009 -0.00414 -0.46793 D9 1.59273 -0.00001 -0.00464 -0.00003 -0.00467 1.58806 D10 -2.59021 -0.00001 -0.00446 -0.00010 -0.00456 -2.59477 D11 -0.15708 -0.00563 -0.00000 0.00000 0.00000 -0.15708 D12 2.93169 -0.00369 -0.00021 0.00018 -0.00003 2.93166 D13 2.74364 -0.00253 0.00094 0.00009 0.00103 2.74467 D14 -0.45077 -0.00059 0.00072 0.00027 0.00099 -0.44978 D15 3.06366 0.00118 0.00007 -0.00002 0.00004 3.06370 D16 -0.17856 0.00122 0.00059 -0.00007 0.00051 -0.17805 D17 -0.02225 -0.00087 0.00030 -0.00022 0.00008 -0.02217 D18 3.01871 -0.00082 0.00082 -0.00027 0.00055 3.01926 D19 -3.08906 -0.00089 -0.00008 0.00004 -0.00004 -3.08911 D20 0.03280 -0.00103 -0.00002 0.00001 -0.00001 0.03279 D21 0.00420 0.00089 -0.00027 0.00021 -0.00006 0.00413 D22 3.12607 0.00074 -0.00021 0.00017 -0.00003 3.12603 D23 0.01483 0.00036 -0.00013 0.00009 -0.00004 0.01479 D24 3.13271 0.00022 0.00001 0.00002 0.00003 3.13275 D25 -3.03436 0.00031 -0.00063 0.00014 -0.00048 -3.03485 D26 0.08352 0.00017 -0.00049 0.00008 -0.00042 0.08311 D27 -2.87406 -0.00002 0.00109 0.00016 0.00125 -2.87282 D28 -0.79377 -0.00002 0.00125 0.00019 0.00144 -0.79234 D29 1.28899 -0.00001 0.00143 0.00015 0.00158 1.29057 D30 0.16642 0.00002 0.00162 0.00011 0.00173 0.16815 D31 2.24671 0.00003 0.00178 0.00014 0.00192 2.24863 D32 -1.95371 0.00003 0.00196 0.00010 0.00206 -1.95165 D33 0.01147 0.00018 -0.00008 0.00005 -0.00003 0.01143 D34 3.13647 -0.00007 0.00001 -0.00005 -0.00004 3.13643 D35 -3.10609 0.00032 -0.00022 0.00012 -0.00010 -3.10619 D36 0.01892 0.00007 -0.00013 0.00002 -0.00011 0.01880 D37 -0.02993 -0.00020 0.00012 -0.00007 0.00005 -0.02987 D38 3.12861 -0.00029 0.00014 -0.00014 0.00000 3.12861 D39 3.12835 0.00005 0.00003 0.00004 0.00006 3.12841 D40 0.00370 -0.00004 0.00004 -0.00003 0.00001 0.00371 D41 0.02262 -0.00033 0.00005 -0.00006 -0.00001 0.02262 D42 -3.09913 -0.00019 -0.00001 -0.00003 -0.00004 -3.09917 D43 -3.13573 -0.00024 0.00003 0.00001 0.00004 -3.13569 D44 0.02570 -0.00010 -0.00003 0.00004 0.00001 0.02572 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006607 0.001800 NO RMS Displacement 0.001626 0.001200 NO Predicted change in Energy=-8.788111D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470789 0.403718 0.249746 2 7 0 0.122504 -0.433598 1.172747 3 6 0 1.293294 -0.357753 1.981275 4 6 0 2.312454 0.612795 1.914482 5 6 0 3.324655 0.537242 2.880587 6 6 0 3.372056 -0.438964 3.863502 7 6 0 2.377110 -1.407826 3.896584 8 6 0 1.350178 -1.350251 2.972103 9 1 0 0.550744 -2.082897 3.021204 10 1 0 2.388391 -2.192875 4.642782 11 1 0 4.182212 -0.450992 4.582113 12 1 0 4.118372 1.274247 2.833159 13 6 0 2.468108 1.643090 0.823912 14 1 0 3.469664 2.072759 0.873492 15 1 0 2.342018 1.200609 -0.165528 16 1 0 1.732623 2.441757 0.897566 17 8 0 -0.269954 1.597990 0.163412 18 6 0 -1.471329 -0.300787 -0.653757 19 1 0 -2.228543 0.417554 -0.960552 20 1 0 -0.954437 -0.657290 -1.548879 21 1 0 -1.953523 -1.157173 -0.177736 22 1 0 -0.248718 -1.371358 1.146637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380226 0.000000 3 C 2.586507 1.424858 0.000000 4 C 3.249847 2.537911 1.408940 0.000000 5 C 4.620016 3.756730 2.395038 1.401292 0.000000 6 C 5.341984 4.218978 2.805463 2.455123 1.386126 7 C 4.969068 3.667650 2.438384 2.831222 2.390268 8 C 3.715313 2.363286 1.403577 2.428598 2.733050 9 H 3.861057 2.514035 2.146848 3.405174 3.818309 10 H 5.849442 4.502271 3.413288 3.914227 3.381636 11 H 6.414854 5.301445 3.888303 3.426937 2.146439 12 H 5.337813 4.651953 3.371972 2.131390 1.084164 13 C 3.240807 3.152171 2.592884 1.508336 2.487264 14 H 4.324573 4.192238 3.445455 2.134078 2.531259 15 H 2.952859 3.063961 2.852556 2.161675 3.268708 16 H 3.070554 3.306944 3.033923 2.171503 3.177124 17 O 1.214116 2.302201 3.094075 3.271955 4.629195 18 C 1.521092 2.427768 3.819656 4.663421 6.016256 19 H 2.134177 3.286768 4.653900 5.378159 6.753272 20 H 2.143526 2.935487 4.195712 4.927530 6.273572 21 H 2.194908 2.580165 3.980229 5.070377 6.331157 22 H 2.001155 1.008901 2.025294 3.329572 4.406623 6 7 8 9 10 6 C 0.000000 7 C 1.389138 0.000000 8 C 2.390194 1.382956 0.000000 9 H 3.372207 2.134859 1.085484 0.000000 10 H 2.156636 1.083163 2.139877 2.453275 0.000000 11 H 1.083006 2.154966 3.379530 4.276344 2.501127 12 H 2.133937 3.369923 3.817092 4.902422 4.276506 13 C 3.793570 4.331013 3.850270 4.731528 5.413386 14 H 3.906205 4.737851 4.540197 5.513823 5.794164 15 H 4.470152 4.827620 4.163576 4.913791 5.885383 16 H 4.447816 4.922271 4.339273 5.136066 5.994705 17 O 5.577103 5.475258 4.382431 4.731750 6.442222 18 C 6.624431 6.061486 4.712656 4.557415 6.821346 19 H 7.441224 6.937998 5.603405 5.461783 7.715424 20 H 6.932536 6.427718 5.121593 5.018325 7.202026 21 H 6.723780 5.951242 4.568720 4.166718 6.569802 22 H 4.621765 3.802434 2.426775 2.158571 4.455588 11 12 13 14 15 11 H 0.000000 12 H 2.457512 0.000000 13 C 4.631134 2.626116 0.000000 14 H 4.542127 2.213310 1.090957 0.000000 15 H 5.352962 3.486112 1.091183 1.764027 0.000000 16 H 5.286243 3.286547 1.088224 1.775964 1.744127 17 O 6.598866 5.146821 2.816963 3.835930 2.662426 18 C 7.707102 6.773777 4.634795 5.690309 4.127247 19 H 8.518996 7.443755 5.171536 6.210715 4.704813 20 H 8.001049 6.976136 4.757699 5.735304 4.028903 21 H 7.797571 7.200361 5.328752 6.399101 4.900098 22 H 5.681788 5.377272 4.070896 5.075718 3.879266 16 17 18 19 20 16 H 0.000000 17 O 2.293739 0.000000 18 C 4.493713 2.390904 0.000000 19 H 4.820875 2.548096 1.087893 0.000000 20 H 4.775927 2.913202 1.093396 1.767701 0.000000 21 H 5.262723 3.246800 1.092019 1.779944 1.768641 22 H 4.304369 3.127973 2.425349 3.400023 2.876410 21 22 21 H 0.000000 22 H 2.169378 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3146293 0.7380660 0.5769108 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.8977412561 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.08D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.14D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000985 -0.000783 -0.001099 Rot= 1.000000 0.000125 0.000088 0.000048 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(RB3LYP) = -479.717581164 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003552597 0.002860634 0.004888291 2 7 0.007690880 -0.006769229 -0.010517891 3 6 -0.007040088 0.007212629 0.009501370 4 6 0.002894878 -0.003303990 -0.003874694 5 6 -0.000000553 -0.000000596 0.000000249 6 6 0.000001793 0.000001581 -0.000000132 7 6 -0.000002908 0.000000649 -0.000001240 8 6 0.000002136 -0.000000803 0.000005433 9 1 0.000000409 0.000000083 -0.000000511 10 1 0.000000814 -0.000000182 0.000000238 11 1 -0.000000572 -0.000000626 0.000000462 12 1 -0.000000135 0.000000244 -0.000000947 13 6 0.000001980 -0.000000232 -0.000008705 14 1 -0.000000335 0.000000104 0.000000656 15 1 -0.000000510 0.000001027 0.000002685 16 1 0.000000178 0.000000008 0.000000519 17 8 0.000001206 -0.000000268 -0.000001058 18 6 -0.000003948 -0.000002815 0.000002377 19 1 0.000000551 0.000000322 -0.000000204 20 1 0.000001458 0.000000490 -0.000000472 21 1 0.000000739 0.000000716 -0.000000444 22 1 0.000004623 0.000000252 0.000004019 ------------------------------------------------------------------- Cartesian Forces: Max 0.010517891 RMS 0.002714910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005627454 RMS 0.000828395 Search for a local minimum. Step number 7 out of a maximum of 112 on scan point 40 out of 41 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= -1.11D-07 DEPred=-8.79D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.18D-02 DXMaxT set to 1.70D+00 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00035 0.00209 0.00563 0.01205 0.01645 Eigenvalues --- 0.01880 0.01935 0.02186 0.02256 0.02286 Eigenvalues --- 0.02342 0.02475 0.02650 0.04296 0.05730 Eigenvalues --- 0.05936 0.06120 0.06454 0.11830 0.12139 Eigenvalues --- 0.13748 0.13882 0.14379 0.14972 0.15393 Eigenvalues --- 0.15639 0.15860 0.15916 0.16357 0.19843 Eigenvalues --- 0.20448 0.21442 0.22248 0.22706 0.23356 Eigenvalues --- 0.24860 0.28570 0.31139 0.32783 0.33047 Eigenvalues --- 0.34130 0.34231 0.34479 0.34672 0.35096 Eigenvalues --- 0.35460 0.35563 0.35628 0.36274 0.37307 Eigenvalues --- 0.40104 0.43051 0.45146 0.46375 0.46785 Eigenvalues --- 0.47990 0.48322 0.77095 0.884471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-7.11251365D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.99479 0.04914 -0.07155 0.02761 0.00000 Iteration 1 RMS(Cart)= 0.00015103 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60825 -0.00001 0.00000 -0.00002 -0.00002 2.60823 R2 2.29435 0.00000 -0.00000 0.00000 0.00000 2.29435 R3 2.87445 0.00000 0.00000 0.00000 0.00000 2.87445 R4 2.69259 -0.00000 0.00001 -0.00001 -0.00000 2.69259 R5 1.90655 -0.00000 -0.00000 -0.00000 -0.00000 1.90654 R6 2.66251 -0.00002 -0.00000 0.00001 0.00001 2.66252 R7 2.65238 -0.00002 0.00000 0.00000 0.00001 2.65238 R8 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64805 R9 2.85034 0.00000 0.00001 0.00001 0.00002 2.85036 R10 2.61940 0.00003 -0.00000 0.00000 -0.00000 2.61940 R11 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R12 2.62509 0.00002 -0.00000 0.00000 0.00000 2.62509 R13 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R14 2.61341 -0.00001 -0.00000 -0.00000 -0.00000 2.61340 R15 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R16 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R17 2.06161 -0.00000 0.00000 0.00000 0.00000 2.06161 R18 2.06204 -0.00000 -0.00001 -0.00001 -0.00001 2.06202 R19 2.05645 0.00000 0.00001 -0.00000 0.00000 2.05645 R20 2.05582 -0.00000 0.00000 -0.00000 0.00000 2.05582 R21 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R22 2.06362 -0.00000 -0.00000 -0.00000 -0.00001 2.06361 A1 2.18118 0.00000 -0.00000 0.00000 -0.00000 2.18118 A2 1.98121 -0.00000 0.00001 0.00000 0.00001 1.98122 A3 2.12017 0.00000 -0.00001 -0.00000 -0.00001 2.12017 A4 2.34673 0.00017 -0.00001 -0.00000 -0.00001 2.34672 A5 1.96970 0.00050 0.00000 0.00005 0.00005 1.96975 A6 1.94604 -0.00013 0.00001 -0.00004 -0.00003 1.94601 A7 2.21948 -0.00001 -0.00001 -0.00000 -0.00001 2.21947 A8 1.97821 0.00001 0.00001 0.00001 0.00001 1.97823 A9 2.08432 0.00009 -0.00000 -0.00000 -0.00001 2.08431 A10 2.04056 -0.00006 0.00000 0.00000 0.00000 2.04057 A11 2.18886 0.00006 0.00000 -0.00001 -0.00000 2.18885 A12 2.04966 0.00000 -0.00001 0.00000 -0.00000 2.04966 A13 2.15503 -0.00000 0.00000 -0.00000 -0.00000 2.15503 A14 2.05105 0.00001 0.00000 -0.00000 -0.00000 2.05105 A15 2.07686 -0.00000 -0.00000 0.00001 0.00001 2.07687 A16 2.07555 0.00001 -0.00000 -0.00000 -0.00000 2.07555 A17 2.09893 -0.00001 0.00000 0.00001 0.00001 2.09894 A18 2.10859 -0.00001 0.00000 -0.00001 -0.00001 2.10858 A19 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07933 A20 2.11116 0.00000 -0.00000 -0.00001 -0.00001 2.11115 A21 2.09258 -0.00000 -0.00000 0.00000 0.00000 2.09258 A22 2.13109 -0.00005 0.00000 -0.00000 -0.00000 2.13109 A23 2.07072 0.00002 0.00000 -0.00000 -0.00000 2.07071 A24 2.08121 0.00003 -0.00000 0.00000 0.00000 2.08122 A25 1.90806 -0.00000 -0.00001 0.00000 -0.00001 1.90805 A26 1.94626 0.00000 0.00001 -0.00000 0.00001 1.94626 A27 1.96344 -0.00000 -0.00000 -0.00001 -0.00001 1.96343 A28 1.88284 0.00000 0.00000 0.00001 0.00002 1.88285 A29 1.90535 0.00000 -0.00001 -0.00000 -0.00001 1.90534 A30 1.85551 0.00000 0.00001 0.00000 0.00001 1.85551 A31 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A32 1.90321 -0.00000 -0.00002 -0.00002 -0.00004 1.90317 A33 1.97659 0.00000 0.00002 0.00001 0.00003 1.97662 A34 1.88964 0.00000 -0.00002 -0.00000 -0.00002 1.88962 A35 1.91072 0.00000 0.00001 0.00001 0.00001 1.91073 A36 1.88589 0.00000 0.00001 0.00000 0.00001 1.88590 D1 -0.35022 0.00153 0.00003 0.00006 0.00009 -0.35013 D2 3.03359 -0.00153 0.00001 0.00003 0.00003 3.03363 D3 2.82887 0.00153 0.00002 0.00003 0.00005 2.82892 D4 -0.07051 -0.00153 -0.00000 -0.00000 0.00000 -0.07051 D5 2.63764 0.00000 -0.00032 0.00004 -0.00028 2.63736 D6 -1.58955 0.00000 -0.00035 0.00002 -0.00033 -1.58988 D7 0.51081 -0.00000 -0.00034 0.00002 -0.00032 0.51048 D8 -0.46793 0.00000 -0.00033 0.00001 -0.00032 -0.46825 D9 1.58806 -0.00000 -0.00036 -0.00000 -0.00036 1.58770 D10 -2.59477 -0.00000 -0.00035 -0.00001 -0.00036 -2.59513 D11 -0.15708 -0.00563 -0.00000 0.00000 -0.00000 -0.15708 D12 2.93166 -0.00369 -0.00006 -0.00004 -0.00010 2.93155 D13 2.74467 -0.00253 0.00002 0.00004 0.00006 2.74473 D14 -0.44978 -0.00059 -0.00004 -0.00000 -0.00004 -0.44983 D15 3.06370 0.00117 -0.00006 -0.00005 -0.00011 3.06360 D16 -0.17805 0.00122 -0.00008 -0.00007 -0.00015 -0.17819 D17 -0.02217 -0.00087 0.00001 -0.00001 -0.00000 -0.02217 D18 3.01926 -0.00083 -0.00001 -0.00003 -0.00004 3.01923 D19 -3.08911 -0.00088 0.00005 0.00005 0.00010 -3.08901 D20 0.03279 -0.00103 0.00004 0.00006 0.00009 0.03289 D21 0.00413 0.00089 -0.00001 0.00001 0.00000 0.00414 D22 3.12603 0.00074 -0.00002 0.00002 -0.00000 3.12603 D23 0.01479 0.00036 -0.00000 -0.00001 -0.00001 0.01478 D24 3.13275 0.00022 -0.00000 -0.00000 -0.00001 3.13274 D25 -3.03485 0.00032 0.00002 0.00001 0.00002 -3.03482 D26 0.08311 0.00018 0.00001 0.00002 0.00003 0.08313 D27 -2.87282 -0.00002 0.00018 0.00001 0.00019 -2.87263 D28 -0.79234 -0.00002 0.00019 0.00002 0.00021 -0.79212 D29 1.29057 -0.00002 0.00020 0.00001 0.00022 1.29079 D30 0.16815 0.00002 0.00016 -0.00001 0.00015 0.16830 D31 2.24863 0.00002 0.00017 0.00000 0.00018 2.24880 D32 -1.95165 0.00002 0.00019 -0.00000 0.00018 -1.95147 D33 0.01143 0.00018 -0.00000 0.00002 0.00002 0.01145 D34 3.13643 -0.00007 -0.00000 0.00002 0.00001 3.13644 D35 -3.10619 0.00032 0.00000 0.00001 0.00002 -3.10618 D36 0.01880 0.00007 0.00000 0.00001 0.00001 0.01881 D37 -0.02987 -0.00020 -0.00001 -0.00001 -0.00002 -0.02989 D38 3.12861 -0.00029 0.00000 -0.00002 -0.00002 3.12860 D39 3.12841 0.00005 -0.00000 -0.00001 -0.00001 3.12840 D40 0.00371 -0.00004 0.00000 -0.00002 -0.00001 0.00370 D41 0.02262 -0.00033 0.00001 -0.00000 0.00001 0.02262 D42 -3.09917 -0.00019 0.00002 -0.00001 0.00001 -3.09916 D43 -3.13569 -0.00024 0.00001 0.00000 0.00001 -3.13568 D44 0.02572 -0.00010 0.00001 -0.00000 0.00001 0.02573 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000753 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.071745D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3802 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2141 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5211 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4249 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0089 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4089 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4036 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4013 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3861 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0842 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3891 -DE/DX = 0.0 ! ! R13 R(6,11) 1.083 -DE/DX = 0.0 ! ! R14 R(7,8) 1.383 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R17 R(13,14) 1.091 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0912 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0882 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0879 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0934 -DE/DX = 0.0 ! ! R22 R(18,21) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,17) 124.9726 -DE/DX = 0.0 ! ! A2 A(2,1,18) 113.5149 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.4771 -DE/DX = 0.0 ! ! A4 A(1,2,3) 134.4576 -DE/DX = 0.0002 ! ! A5 A(1,2,22) 112.8553 -DE/DX = 0.0005 ! ! A6 A(3,2,22) 111.4999 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 127.1668 -DE/DX = 0.0 ! ! A8 A(2,3,8) 113.3432 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.4228 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 116.9156 -DE/DX = -0.0001 ! ! A11 A(3,4,13) 125.4122 -DE/DX = 0.0001 ! ! A12 A(5,4,13) 117.4368 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.4741 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.5168 -DE/DX = 0.0 ! ! A15 A(6,5,12) 118.9955 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.9202 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.2598 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.8131 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.1365 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.9603 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.8961 -DE/DX = 0.0 ! ! A22 A(3,8,7) 122.1024 -DE/DX = -0.0001 ! ! A23 A(3,8,9) 118.6433 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.2448 -DE/DX = 0.0 ! ! A25 A(4,13,14) 109.3237 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.5122 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.4969 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.8785 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.1684 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.3128 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.634 -DE/DX = 0.0 ! ! A32 A(1,18,20) 109.046 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.2501 -DE/DX = 0.0 ! ! A34 A(19,18,20) 108.2684 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.476 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.0538 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -20.0659 -DE/DX = 0.0015 ! ! D2 D(17,1,2,22) 173.812 -DE/DX = -0.0015 ! ! D3 D(18,1,2,3) 162.0821 -DE/DX = 0.0015 ! ! D4 D(18,1,2,22) -4.0401 -DE/DX = -0.0015 ! ! D5 D(2,1,18,19) 151.1259 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -91.0747 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 29.267 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -26.8103 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 90.989 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -148.6692 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -9.0001 -DE/DX = -0.0056 ! ! D12 D(1,2,3,8) 167.9715 -DE/DX = -0.0037 ! ! D13 D(22,2,3,4) 157.2578 -DE/DX = -0.0025 ! ! D14 D(22,2,3,8) -25.7706 -DE/DX = -0.0006 ! ! D15 D(2,3,4,5) 175.5374 -DE/DX = 0.0012 ! ! D16 D(2,3,4,13) -10.2014 -DE/DX = 0.0012 ! ! D17 D(8,3,4,5) -1.2702 -DE/DX = -0.0009 ! ! D18 D(8,3,4,13) 172.991 -DE/DX = -0.0008 ! ! D19 D(2,3,8,7) -176.9928 -DE/DX = -0.0009 ! ! D20 D(2,3,8,9) 1.8788 -DE/DX = -0.001 ! ! D21 D(4,3,8,7) 0.2368 -DE/DX = 0.0009 ! ! D22 D(4,3,8,9) 179.1084 -DE/DX = 0.0007 ! ! D23 D(3,4,5,6) 0.8475 -DE/DX = 0.0004 ! ! D24 D(3,4,5,12) 179.4932 -DE/DX = 0.0002 ! ! D25 D(13,4,5,6) -173.884 -DE/DX = 0.0003 ! ! D26 D(13,4,5,12) 4.7616 -DE/DX = 0.0002 ! ! D27 D(3,4,13,14) -164.6002 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -45.3975 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 73.9445 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 9.6341 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 128.8368 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -111.8213 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.6551 -DE/DX = 0.0002 ! ! D34 D(4,5,6,11) 179.7041 -DE/DX = -0.0001 ! ! D35 D(12,5,6,7) -177.9717 -DE/DX = 0.0003 ! ! D36 D(12,5,6,11) 1.0774 -DE/DX = 0.0001 ! ! D37 D(5,6,7,8) -1.7115 -DE/DX = -0.0002 ! ! D38 D(5,6,7,10) 179.2564 -DE/DX = -0.0003 ! ! D39 D(11,6,7,8) 179.2449 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.2128 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 1.2958 -DE/DX = -0.0003 ! ! D42 D(6,7,8,9) -177.5692 -DE/DX = -0.0002 ! ! D43 D(10,7,8,3) -179.6616 -DE/DX = -0.0002 ! ! D44 D(10,7,8,9) 1.4734 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02230157 RMS(Int)= 0.01151121 Iteration 2 RMS(Cart)= 0.00068027 RMS(Int)= 0.01150524 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.01150524 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01150524 Iteration 1 RMS(Cart)= 0.01227322 RMS(Int)= 0.00629046 Iteration 2 RMS(Cart)= 0.00674826 RMS(Int)= 0.00702228 Iteration 3 RMS(Cart)= 0.00369853 RMS(Int)= 0.00793413 Iteration 4 RMS(Cart)= 0.00202324 RMS(Int)= 0.00853734 Iteration 5 RMS(Cart)= 0.00110561 RMS(Int)= 0.00889120 Iteration 6 RMS(Cart)= 0.00060381 RMS(Int)= 0.00909073 Iteration 7 RMS(Cart)= 0.00032965 RMS(Int)= 0.00920139 Iteration 8 RMS(Cart)= 0.00017994 RMS(Int)= 0.00926229 Iteration 9 RMS(Cart)= 0.00009821 RMS(Int)= 0.00929568 Iteration 10 RMS(Cart)= 0.00005360 RMS(Int)= 0.00931394 Iteration 11 RMS(Cart)= 0.00002925 RMS(Int)= 0.00932392 Iteration 12 RMS(Cart)= 0.00001596 RMS(Int)= 0.00932937 Iteration 13 RMS(Cart)= 0.00000871 RMS(Int)= 0.00933235 Iteration 14 RMS(Cart)= 0.00000475 RMS(Int)= 0.00933397 Iteration 15 RMS(Cart)= 0.00000259 RMS(Int)= 0.00933486 Iteration 16 RMS(Cart)= 0.00000142 RMS(Int)= 0.00933534 Iteration 17 RMS(Cart)= 0.00000077 RMS(Int)= 0.00933561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437268 0.393544 0.213499 2 7 0 0.103405 -0.412190 1.195385 3 6 0 1.295913 -0.362779 1.973769 4 6 0 2.307358 0.617398 1.921344 5 6 0 3.326231 0.533271 2.879607 6 6 0 3.382789 -0.453520 3.850675 7 6 0 2.387226 -1.421083 3.882650 8 6 0 1.354548 -1.355477 2.965036 9 1 0 0.552548 -2.085069 3.017656 10 1 0 2.401047 -2.210282 4.624419 11 1 0 4.196821 -0.470894 4.564788 12 1 0 4.115819 1.275015 2.837362 13 6 0 2.447950 1.668431 0.848612 14 1 0 3.446118 2.105683 0.900231 15 1 0 2.319821 1.242738 -0.147913 16 1 0 1.706194 2.459359 0.940841 17 8 0 -0.169576 1.566832 0.049885 18 6 0 -1.470758 -0.313383 -0.650281 19 1 0 -2.185285 0.423922 -1.010545 20 1 0 -0.969627 -0.756673 -1.515526 21 1 0 -2.002445 -1.108604 -0.122825 22 1 0 -0.301738 -1.336237 1.190182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380447 0.000000 3 C 2.583503 1.424920 0.000000 4 C 3.240342 2.538597 1.409439 0.000000 5 C 4.614281 3.757275 2.397007 1.401231 0.000000 6 C 5.342228 4.219791 2.808214 2.454737 1.385615 7 C 4.973259 3.668119 2.440246 2.829930 2.389001 8 C 3.720301 2.363645 1.404101 2.426803 2.731703 9 H 3.871248 2.514146 2.146759 3.403614 3.816816 10 H 5.855950 4.502285 3.414752 3.912948 3.380446 11 H 6.415275 5.302111 3.891059 3.426696 2.146184 12 H 5.328438 4.652120 3.373431 2.131216 1.084167 13 C 3.217637 3.153748 2.592100 1.508374 2.486947 14 H 4.299268 4.195298 3.445167 2.134113 2.530767 15 H 2.907454 3.075018 2.850896 2.161720 3.268346 16 H 3.064481 3.298411 3.033106 2.171544 3.176972 17 O 1.214510 2.302871 3.093927 3.246381 4.614786 18 C 1.521171 2.427804 3.813468 4.664093 6.015649 19 H 2.134191 3.286839 4.652286 5.368170 6.747003 20 H 2.143813 2.935831 4.178875 4.943559 6.279773 21 H 2.195301 2.580170 3.978835 5.072683 6.332863 22 H 1.991086 1.008976 2.028329 3.340460 4.417169 6 7 8 9 10 6 C 0.000000 7 C 1.388649 0.000000 8 C 2.389905 1.383020 0.000000 9 H 3.371370 2.134277 1.085485 0.000000 10 H 2.156087 1.083165 2.139954 2.452409 0.000000 11 H 1.083008 2.154716 3.379380 4.275500 2.500766 12 H 2.133535 3.368918 3.815811 4.900977 4.275666 13 C 3.793281 4.330608 3.849519 4.731391 5.413255 14 H 3.906233 4.738581 4.540673 5.515310 5.795628 15 H 4.471678 4.831762 4.168085 4.921218 5.891103 16 H 4.445556 4.916896 4.332896 5.127951 5.988081 17 O 5.580961 5.491353 4.400108 4.760831 6.465373 18 C 6.620813 6.054626 4.705192 4.548230 6.812602 19 H 7.443441 6.946600 5.612657 5.478793 7.728278 20 H 6.916035 6.391416 5.082892 4.963002 7.153554 21 H 6.724477 5.950688 4.567848 4.164624 6.568162 22 H 4.629596 3.806194 2.427707 2.151794 4.456790 11 12 13 14 15 11 H 0.000000 12 H 2.457390 0.000000 13 C 4.630899 2.625203 0.000000 14 H 4.542167 2.211557 1.090960 0.000000 15 H 5.354364 3.484037 1.091189 1.764036 0.000000 16 H 5.284183 3.287211 1.088244 1.775970 1.744159 17 O 6.603188 5.120527 2.738563 3.753224 2.518185 18 C 7.703454 6.774696 4.640101 5.694878 4.128241 19 H 8.521520 7.432003 5.145108 6.179975 4.659461 20 H 7.983988 6.995509 4.811456 5.790317 4.085154 21 H 7.798159 7.202604 5.334944 6.408208 4.920511 22 H 5.689799 5.389495 4.087235 5.096795 3.913335 16 17 18 19 20 16 H 0.000000 17 O 2.260292 0.000000 18 C 4.506971 2.391342 0.000000 19 H 4.805676 2.548302 1.088098 0.000000 20 H 4.851455 2.913635 1.093749 1.768230 0.000000 21 H 5.255069 3.247645 1.092373 1.780481 1.769233 22 H 4.301222 3.121788 2.408348 3.389558 2.846546 21 22 21 H 0.000000 22 H 2.160604 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3234054 0.7416984 0.5755054 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.4196974326 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 2.20D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.35D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.032763 -0.014809 -0.031092 Rot= 0.999992 0.002652 0.002365 0.001713 Ang= 0.45 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.715346538 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003302475 0.004829142 0.003728053 2 7 0.007169747 -0.007757121 -0.011997654 3 6 -0.007700511 0.009137346 0.013297795 4 6 0.003421085 -0.003837572 -0.005110945 5 6 -0.000150975 0.000095994 -0.000544419 6 6 0.000064423 -0.000107264 0.000500821 7 6 -0.000137375 -0.000121689 0.000011112 8 6 0.000146844 -0.000939081 -0.001339133 9 1 0.000043274 -0.000193677 -0.000059218 10 1 -0.000069848 -0.000010474 -0.000014819 11 1 0.000026068 -0.000043537 -0.000020587 12 1 -0.000051583 -0.000007026 -0.000069734 13 6 0.001846099 0.000492761 -0.000359799 14 1 0.000301131 0.000003906 0.000383289 15 1 0.000461464 0.000686651 0.000767493 16 1 0.000980619 -0.000181340 -0.000022261 17 8 -0.003520571 -0.001702564 -0.000746002 18 6 -0.000223932 -0.000004262 -0.000030001 19 1 0.000057602 -0.000159530 0.000002439 20 1 -0.000049335 0.000109594 0.000129331 21 1 0.000055018 0.000187285 -0.000089483 22 1 0.000633231 -0.000477543 0.001583723 ------------------------------------------------------------------- Cartesian Forces: Max 0.013297795 RMS 0.003267458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011510402 RMS 0.002537849 Search for a local minimum. Step number 1 out of a maximum of 112 on scan point 41 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00035 0.00209 0.00566 0.01205 0.01646 Eigenvalues --- 0.01879 0.01937 0.02186 0.02258 0.02286 Eigenvalues --- 0.02342 0.02475 0.02651 0.04296 0.05730 Eigenvalues --- 0.05936 0.06120 0.06454 0.11728 0.12138 Eigenvalues --- 0.13744 0.13882 0.14374 0.14970 0.15392 Eigenvalues --- 0.15638 0.15859 0.15917 0.16358 0.19796 Eigenvalues --- 0.20433 0.21440 0.22231 0.22708 0.23355 Eigenvalues --- 0.24854 0.28570 0.31136 0.32779 0.33046 Eigenvalues --- 0.34131 0.34231 0.34479 0.34671 0.35094 Eigenvalues --- 0.35459 0.35563 0.35628 0.36273 0.37303 Eigenvalues --- 0.40081 0.43051 0.45134 0.46376 0.46782 Eigenvalues --- 0.47989 0.48319 0.77137 0.884511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.40858499D-03 EMin= 3.51660412D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08376801 RMS(Int)= 0.00236292 Iteration 2 RMS(Cart)= 0.00371067 RMS(Int)= 0.00028360 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00028357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028357 Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00001058 Iteration 2 RMS(Cart)= 0.00001091 RMS(Int)= 0.00001182 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00001335 Iteration 4 RMS(Cart)= 0.00000327 RMS(Int)= 0.00001437 Iteration 5 RMS(Cart)= 0.00000179 RMS(Int)= 0.00001497 Iteration 6 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60867 0.00251 0.00000 0.00089 0.00089 2.60955 R2 2.29509 -0.00232 0.00000 -0.00279 -0.00279 2.29230 R3 2.87460 0.00004 0.00000 0.00280 0.00280 2.87740 R4 2.69271 0.00354 0.00000 0.00179 0.00179 2.69450 R5 1.90669 0.00017 0.00000 -0.00116 -0.00116 1.90553 R6 2.66345 0.00399 0.00000 0.00202 0.00209 2.66555 R7 2.65337 0.00035 0.00000 0.00140 0.00145 2.65482 R8 2.64794 0.00022 0.00000 0.00063 0.00065 2.64859 R9 2.85041 0.00049 0.00000 0.00279 0.00279 2.85321 R10 2.61843 -0.00001 0.00000 0.00109 0.00104 2.61947 R11 2.04878 -0.00004 0.00000 -0.00031 -0.00031 2.04847 R12 2.62417 -0.00089 0.00000 -0.00101 -0.00107 2.62309 R13 2.04659 0.00001 0.00000 -0.00016 -0.00016 2.04642 R14 2.61353 -0.00056 0.00000 -0.00090 -0.00091 2.61261 R15 2.04689 -0.00000 0.00000 -0.00005 -0.00005 2.04684 R16 2.05127 0.00010 0.00000 0.00068 0.00068 2.05195 R17 2.06162 0.00030 0.00000 -0.00012 -0.00012 2.06150 R18 2.06205 -0.00102 0.00000 -0.00306 -0.00306 2.05899 R19 2.05648 -0.00080 0.00000 -0.00037 -0.00037 2.05612 R20 2.05621 -0.00015 0.00000 -0.00052 -0.00052 2.05568 R21 2.06689 -0.00017 0.00000 -0.00055 -0.00055 2.06633 R22 2.06429 -0.00021 0.00000 -0.00103 -0.00103 2.06325 A1 2.18140 0.00412 0.00000 0.01294 0.01292 2.19432 A2 1.98094 -0.00192 0.00000 -0.00736 -0.00738 1.97356 A3 2.12023 -0.00222 0.00000 -0.00523 -0.00525 2.11498 A4 2.34073 0.01151 0.00000 0.04331 0.04206 2.38280 A5 1.95369 -0.00297 0.00000 0.00195 0.00073 1.95443 A6 1.95047 -0.00719 0.00000 -0.02209 -0.02342 1.92705 A7 2.21977 0.01050 0.00000 0.02122 0.02066 2.24043 A8 1.97805 -0.00878 0.00000 -0.01426 -0.01489 1.96315 A9 2.08055 -0.00143 0.00000 -0.00157 -0.00189 2.07866 A10 2.04274 -0.00126 0.00000 -0.00385 -0.00380 2.03894 A11 2.18698 0.00685 0.00000 0.01582 0.01567 2.20264 A12 2.04926 -0.00560 0.00000 -0.00970 -0.00991 2.03935 A13 2.15521 0.00146 0.00000 0.00542 0.00545 2.16066 A14 2.05086 -0.00080 0.00000 -0.00313 -0.00315 2.04771 A15 2.07695 -0.00066 0.00000 -0.00226 -0.00228 2.07467 A16 2.07497 -0.00025 0.00000 -0.00257 -0.00263 2.07234 A17 2.09927 0.00014 0.00000 0.00082 0.00084 2.10011 A18 2.10890 0.00011 0.00000 0.00172 0.00175 2.11065 A19 2.07944 -0.00012 0.00000 -0.00128 -0.00132 2.07812 A20 2.11097 0.00014 0.00000 0.00207 0.00208 2.11305 A21 2.09261 -0.00002 0.00000 -0.00066 -0.00065 2.09196 A22 2.13309 0.00160 0.00000 0.00417 0.00426 2.13735 A23 2.06982 -0.00075 0.00000 0.00007 0.00002 2.06984 A24 2.08017 -0.00085 0.00000 -0.00423 -0.00428 2.07590 A25 1.90806 -0.00088 0.00000 -0.00414 -0.00414 1.90392 A26 1.94627 0.00071 0.00000 0.00555 0.00555 1.95181 A27 1.96343 0.00050 0.00000 0.00059 0.00058 1.96401 A28 1.88284 -0.00006 0.00000 0.00277 0.00278 1.88561 A29 1.90533 -0.00019 0.00000 -0.00305 -0.00306 1.90227 A30 1.85553 -0.00008 0.00000 -0.00164 -0.00165 1.85388 A31 1.89574 0.00012 0.00000 -0.00161 -0.00162 1.89412 A32 1.90315 -0.00007 0.00000 -0.00220 -0.00220 1.90095 A33 1.97666 0.00001 0.00000 0.00363 0.00363 1.98029 A34 1.88976 -0.00004 0.00000 -0.00125 -0.00126 1.88850 A35 1.91084 -0.00007 0.00000 -0.00019 -0.00019 1.91065 A36 1.88593 0.00004 0.00000 0.00143 0.00143 1.88736 D1 -0.39255 0.00068 0.00000 0.07207 0.07245 -0.32010 D2 3.07598 -0.00293 0.00000 -0.01837 -0.01868 3.05731 D3 2.78650 0.00148 0.00000 0.06186 0.06217 2.84867 D4 -0.02815 -0.00214 0.00000 -0.02859 -0.02897 -0.05711 D5 2.63734 -0.00029 0.00000 0.00047 0.00044 2.63778 D6 -1.58991 -0.00031 0.00000 -0.00318 -0.00321 -1.59312 D7 0.51049 -0.00029 0.00000 -0.00054 -0.00057 0.50992 D8 -0.46827 0.00032 0.00000 -0.00978 -0.00976 -0.47803 D9 1.58767 0.00031 0.00000 -0.01344 -0.01341 1.57426 D10 -2.59511 0.00032 0.00000 -0.01080 -0.01077 -2.60589 D11 -0.00000 -0.00707 0.00000 0.00000 0.00001 0.00000 D12 3.03443 -0.00404 0.00000 0.05929 0.05946 3.09389 D13 2.81508 -0.00289 0.00000 0.09357 0.09324 2.90832 D14 -0.43367 0.00014 0.00000 0.15285 0.15269 -0.28098 D15 3.03084 0.00122 0.00000 0.04185 0.04237 3.07321 D16 -0.21215 0.00076 0.00000 0.06851 0.06909 -0.14306 D17 0.00200 -0.00163 0.00000 -0.01996 -0.01993 -0.01793 D18 3.04219 -0.00209 0.00000 0.00670 0.00679 3.04898 D19 -3.06436 -0.00190 0.00000 -0.03063 -0.02992 -3.09428 D20 0.06156 -0.00205 0.00000 -0.02999 -0.02943 0.03213 D21 -0.02055 0.00172 0.00000 0.02510 0.02506 0.00451 D22 3.10537 0.00157 0.00000 0.02574 0.02555 3.13092 D23 0.00472 0.00061 0.00000 0.00650 0.00658 0.01130 D24 3.12658 0.00045 0.00000 0.00803 0.00796 3.13454 D25 -3.04368 0.00030 0.00000 -0.01950 -0.01909 -3.06276 D26 0.07818 0.00015 0.00000 -0.01797 -0.01770 0.06048 D27 -2.87208 0.00003 0.00000 -0.07525 -0.07524 -2.94732 D28 -0.79159 -0.00017 0.00000 -0.07103 -0.07103 -0.86262 D29 1.29134 0.00055 0.00000 -0.06887 -0.06886 1.22248 D30 0.16777 -0.00020 0.00000 -0.04819 -0.04819 0.11957 D31 2.24826 -0.00040 0.00000 -0.04397 -0.04398 2.20427 D32 -1.95200 0.00032 0.00000 -0.04181 -0.04182 -1.99381 D33 0.00649 0.00040 0.00000 0.00308 0.00305 0.00954 D34 3.13835 -0.00010 0.00000 -0.00126 -0.00133 3.13702 D35 -3.11508 0.00056 0.00000 0.00153 0.00165 -3.11343 D36 0.01677 0.00006 0.00000 -0.00281 -0.00272 0.01404 D37 -0.02435 -0.00037 0.00000 0.00114 0.00106 -0.02329 D38 3.13672 -0.00060 0.00000 -0.00690 -0.00687 3.12985 D39 3.12704 0.00014 0.00000 0.00551 0.00546 3.13251 D40 0.00492 -0.00009 0.00000 -0.00253 -0.00246 0.00246 D41 0.03193 -0.00067 0.00000 -0.01529 -0.01519 0.01674 D42 -3.09390 -0.00052 0.00000 -0.01597 -0.01572 -3.10962 D43 -3.12893 -0.00044 0.00000 -0.00731 -0.00733 -3.13626 D44 0.02843 -0.00029 0.00000 -0.00799 -0.00786 0.02056 Item Value Threshold Converged? Maximum Force 0.011216 0.000450 NO RMS Force 0.002327 0.000300 NO Maximum Displacement 0.350131 0.001800 NO RMS Displacement 0.082821 0.001200 NO Predicted change in Energy=-7.637866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439509 0.371742 0.141916 2 7 0 0.119438 -0.374017 1.160911 3 6 0 1.296807 -0.311831 1.962805 4 6 0 2.332263 0.645273 1.925081 5 6 0 3.343793 0.520910 2.887239 6 6 0 3.379860 -0.482618 3.842795 7 6 0 2.367528 -1.432287 3.851761 8 6 0 1.343739 -1.331437 2.928133 9 1 0 0.537235 -2.057950 2.956271 10 1 0 2.364170 -2.238902 4.574639 11 1 0 4.191822 -0.527804 4.557914 12 1 0 4.147188 1.248208 2.861483 13 6 0 2.502501 1.734711 0.893676 14 1 0 3.489009 2.185510 1.010473 15 1 0 2.426907 1.346777 -0.121683 16 1 0 1.745722 2.511766 0.979256 17 8 0 -0.154729 1.517801 -0.135396 18 6 0 -1.520580 -0.379208 -0.623482 19 1 0 -2.234069 0.343839 -1.012703 20 1 0 -1.061189 -0.895840 -1.470654 21 1 0 -2.046690 -1.120134 -0.018238 22 1 0 -0.324125 -1.274507 1.256658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380916 0.000000 3 C 2.607240 1.425868 0.000000 4 C 3.307146 2.553332 1.410546 0.000000 5 C 4.676796 3.765312 2.395451 1.401573 0.000000 6 C 5.386466 4.223109 2.811163 2.459110 1.386166 7 C 4.989682 3.662584 2.443363 2.833654 2.387127 8 C 3.720724 2.353431 1.404868 2.427071 2.726367 9 H 3.844219 2.496698 2.147756 3.404834 3.812093 10 H 5.858764 4.491120 3.416803 3.916586 3.379873 11 H 6.462155 5.305430 3.893886 3.430142 2.147116 12 H 5.403889 4.663296 3.371352 2.129396 1.084006 13 C 3.328400 3.193296 2.604817 1.509852 2.481004 14 H 4.413321 4.234126 3.456791 2.132346 2.512814 15 H 3.039164 3.151284 2.893648 2.165712 3.252130 16 H 3.171131 3.317460 3.023506 2.173111 3.187121 17 O 1.213035 2.309666 3.139579 3.345445 4.729670 18 C 1.522654 2.423581 3.825061 4.731716 6.066095 19 H 2.134097 3.283125 4.663758 5.438090 6.808336 20 H 2.143276 2.931094 4.205931 5.041980 6.356279 21 H 2.198721 2.576663 3.969491 5.105721 6.339727 22 H 1.991507 1.008364 2.013159 3.344958 4.397265 6 7 8 9 10 6 C 0.000000 7 C 1.388081 0.000000 8 C 2.388073 1.382536 0.000000 9 H 3.368696 2.131509 1.085846 0.000000 10 H 2.156793 1.083140 2.139102 2.447356 0.000000 11 H 1.082921 2.155177 3.378401 4.273478 2.503687 12 H 2.132492 3.366436 3.810293 4.896062 4.274809 13 C 3.792573 4.335708 3.857850 4.743505 5.418324 14 H 3.892669 4.734881 4.544064 5.523229 5.791716 15 H 4.468992 4.849225 4.200888 4.963549 5.909017 16 H 4.453829 4.918687 4.327807 5.123605 5.989833 17 O 5.685156 5.564371 4.443959 4.777365 6.530092 18 C 6.631187 6.021143 4.661012 4.457287 6.750571 19 H 7.468272 6.927649 5.580093 5.403838 7.683277 20 H 6.937320 6.353895 5.032171 4.848002 7.076897 21 H 6.690400 5.878746 4.496750 4.050169 6.465435 22 H 4.586360 3.742252 2.361956 2.060195 4.377897 11 12 13 14 15 11 H 0.000000 12 H 2.456439 0.000000 13 C 4.625951 2.610353 0.000000 14 H 4.521102 2.176688 1.090899 0.000000 15 H 5.341124 3.445049 1.089570 1.764458 0.000000 16 H 5.294259 3.302483 1.088049 1.773829 1.741632 17 O 6.715963 5.249805 2.857780 3.877587 2.587331 18 C 7.713656 6.849603 4.791201 5.860339 4.337451 19 H 8.548895 7.519816 5.291871 6.343392 4.850206 20 H 8.004574 7.105740 5.020930 6.029512 4.360718 21 H 7.759578 7.229520 5.447648 6.529127 5.109738 22 H 5.643548 5.378865 4.144510 5.154835 4.042169 16 17 18 19 20 16 H 0.000000 17 O 2.417050 0.000000 18 C 4.647067 2.387974 0.000000 19 H 4.950408 2.543916 1.087822 0.000000 20 H 5.049018 2.903489 1.093457 1.766966 0.000000 21 H 5.344912 3.248376 1.091826 1.779688 1.769472 22 H 4.324012 3.124660 2.401665 3.378895 2.850418 21 22 21 H 0.000000 22 H 2.148586 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2852755 0.7342008 0.5650846 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.0603700711 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.93D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 7.74D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.023893 -0.019678 -0.056959 Rot= 0.999988 0.003858 0.002878 0.000764 Ang= 0.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.715865243 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002587603 0.002915923 0.003340568 2 7 0.005186686 -0.006359809 -0.007433904 3 6 -0.004618023 0.005618422 0.007293233 4 6 0.001965816 -0.002551368 -0.002968499 5 6 0.000246292 -0.000039802 -0.000027461 6 6 0.000043981 0.000054881 -0.000170384 7 6 -0.000110537 -0.000021465 0.000085301 8 6 0.000016646 0.000075392 0.000107062 9 1 0.000102552 -0.000039540 0.000000674 10 1 -0.000003277 0.000015386 0.000019291 11 1 -0.000006738 0.000037900 0.000005761 12 1 0.000027524 0.000011369 0.000085476 13 6 -0.000975068 -0.000473504 -0.000202615 14 1 -0.000246421 0.000275136 -0.000033034 15 1 -0.000081716 -0.000191731 -0.000173982 16 1 -0.000499367 0.000220130 0.000022058 17 8 0.001710328 0.000383445 0.000138048 18 6 0.000123036 0.000173355 -0.000050302 19 1 -0.000062960 0.000009476 -0.000001595 20 1 -0.000041727 -0.000008946 0.000028099 21 1 -0.000026694 -0.000033236 0.000055645 22 1 -0.000162732 -0.000071414 -0.000119439 ------------------------------------------------------------------- Cartesian Forces: Max 0.007433904 RMS 0.002057205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005290683 RMS 0.001196686 Search for a local minimum. Step number 2 out of a maximum of 112 on scan point 41 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.19D-04 DEPred=-7.64D-04 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 2.8660D+00 8.6459D-01 Trust test= 6.79D-01 RLast= 2.88D-01 DXMaxT set to 1.70D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00212 0.00571 0.01200 0.01653 Eigenvalues --- 0.01871 0.01937 0.02183 0.02251 0.02286 Eigenvalues --- 0.02338 0.02473 0.02653 0.04295 0.05722 Eigenvalues --- 0.05940 0.06107 0.06455 0.11799 0.12139 Eigenvalues --- 0.13748 0.13882 0.14378 0.14971 0.15392 Eigenvalues --- 0.15643 0.15854 0.15917 0.16358 0.19917 Eigenvalues --- 0.20447 0.21471 0.22267 0.22763 0.23362 Eigenvalues --- 0.24869 0.28719 0.31242 0.32807 0.33044 Eigenvalues --- 0.34130 0.34233 0.34480 0.34670 0.35097 Eigenvalues --- 0.35461 0.35564 0.35628 0.36276 0.37315 Eigenvalues --- 0.40465 0.42981 0.45380 0.46392 0.46789 Eigenvalues --- 0.47990 0.48331 0.87523 1.014651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.17178151D-05 EMin= 3.51666984D-04 Quartic linear search produced a step of -0.20680. Iteration 1 RMS(Cart)= 0.01273144 RMS(Int)= 0.00011162 Iteration 2 RMS(Cart)= 0.00011351 RMS(Int)= 0.00005614 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005614 Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000254 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60955 -0.00038 -0.00018 0.00019 0.00000 2.60956 R2 2.29230 0.00073 0.00058 -0.00023 0.00035 2.29265 R3 2.87740 -0.00008 -0.00058 0.00012 -0.00046 2.87694 R4 2.69450 -0.00101 -0.00037 0.00096 0.00059 2.69509 R5 1.90553 0.00012 0.00024 -0.00011 0.00013 1.90566 R6 2.66555 -0.00203 -0.00043 0.00023 -0.00022 2.66532 R7 2.65482 -0.00027 -0.00030 -0.00020 -0.00051 2.65431 R8 2.64859 -0.00008 -0.00013 0.00008 -0.00005 2.64853 R9 2.85321 -0.00006 -0.00058 0.00024 -0.00034 2.85287 R10 2.61947 0.00022 -0.00022 0.00028 0.00008 2.61955 R11 2.04847 0.00003 0.00006 -0.00005 0.00001 2.04849 R12 2.62309 0.00067 0.00022 -0.00002 0.00021 2.62331 R13 2.04642 -0.00000 0.00003 -0.00003 0.00001 2.04643 R14 2.61261 0.00023 0.00019 0.00004 0.00024 2.61285 R15 2.04684 0.00000 0.00001 0.00001 0.00002 2.04686 R16 2.05195 -0.00005 -0.00014 0.00004 -0.00010 2.05185 R17 2.06150 -0.00011 0.00002 -0.00002 0.00001 2.06151 R18 2.05899 0.00024 0.00063 0.00003 0.00066 2.05965 R19 2.05612 0.00051 0.00008 -0.00036 -0.00028 2.05584 R20 2.05568 0.00005 0.00011 0.00015 0.00026 2.05594 R21 2.06633 -0.00003 0.00011 -0.00026 -0.00014 2.06619 R22 2.06325 0.00007 0.00021 -0.00015 0.00007 2.06332 A1 2.19432 -0.00197 -0.00267 0.00147 -0.00120 2.19311 A2 1.97356 0.00107 0.00153 -0.00028 0.00125 1.97481 A3 2.11498 0.00091 0.00109 -0.00111 -0.00002 2.11496 A4 2.38280 -0.00508 -0.00870 0.00322 -0.00523 2.37757 A5 1.95443 0.00259 -0.00015 0.00303 0.00312 1.95754 A6 1.92705 0.00271 0.00484 -0.00155 0.00355 1.93060 A7 2.24043 -0.00529 -0.00427 -0.00001 -0.00416 2.23626 A8 1.96315 0.00422 0.00308 -0.00003 0.00318 1.96633 A9 2.07866 0.00111 0.00039 0.00050 0.00095 2.07961 A10 2.03894 0.00041 0.00079 -0.00049 0.00028 2.03922 A11 2.20264 -0.00309 -0.00324 0.00100 -0.00221 2.20044 A12 2.03935 0.00270 0.00205 -0.00018 0.00191 2.04126 A13 2.16066 -0.00077 -0.00113 0.00013 -0.00101 2.15965 A14 2.04771 0.00046 0.00065 0.00019 0.00085 2.04856 A15 2.07467 0.00031 0.00047 -0.00028 0.00019 2.07486 A16 2.07234 0.00019 0.00054 0.00005 0.00061 2.07295 A17 2.10011 -0.00012 -0.00017 -0.00005 -0.00023 2.09987 A18 2.11065 -0.00007 -0.00036 0.00001 -0.00036 2.11029 A19 2.07812 0.00002 0.00027 -0.00000 0.00028 2.07840 A20 2.11305 -0.00002 -0.00043 0.00017 -0.00026 2.11279 A21 2.09196 0.00000 0.00013 -0.00015 -0.00002 2.09195 A22 2.13735 -0.00096 -0.00088 -0.00017 -0.00107 2.13628 A23 2.06984 0.00054 -0.00000 0.00091 0.00091 2.07075 A24 2.07590 0.00042 0.00088 -0.00073 0.00017 2.07606 A25 1.90392 0.00047 0.00086 0.00027 0.00113 1.90505 A26 1.95181 -0.00021 -0.00115 -0.00021 -0.00135 1.95046 A27 1.96401 -0.00026 -0.00012 -0.00002 -0.00014 1.96387 A28 1.88561 0.00005 -0.00057 0.00086 0.00028 1.88590 A29 1.90227 -0.00010 0.00063 -0.00092 -0.00028 1.90199 A30 1.85388 0.00005 0.00034 0.00002 0.00036 1.85424 A31 1.89412 0.00004 0.00033 -0.00027 0.00007 1.89419 A32 1.90095 0.00006 0.00046 -0.00036 0.00010 1.90105 A33 1.98029 -0.00006 -0.00075 0.00093 0.00018 1.98047 A34 1.88850 -0.00001 0.00026 -0.00082 -0.00056 1.88794 A35 1.91065 -0.00002 0.00004 -0.00020 -0.00016 1.91049 A36 1.88736 -0.00001 -0.00030 0.00063 0.00034 1.88769 D1 -0.32010 0.00171 -0.01498 0.02646 0.01140 -0.30870 D2 3.05731 -0.00030 0.00386 -0.00230 0.00162 3.05893 D3 2.84867 0.00136 -0.01286 0.02343 0.01052 2.85918 D4 -0.05711 -0.00065 0.00599 -0.00533 0.00074 -0.05638 D5 2.63778 0.00012 -0.00009 -0.01578 -0.01587 2.62191 D6 -1.59312 0.00016 0.00066 -0.01711 -0.01645 -1.60957 D7 0.50992 0.00015 0.00012 -0.01595 -0.01583 0.49409 D8 -0.47803 -0.00017 0.00202 -0.01870 -0.01669 -0.49472 D9 1.57426 -0.00013 0.00277 -0.02003 -0.01727 1.55699 D10 -2.60589 -0.00014 0.00223 -0.01887 -0.01665 -2.62253 D11 0.00000 -0.00333 -0.00000 0.00000 -0.00001 -0.00000 D12 3.09389 -0.00208 -0.01230 0.01156 -0.00078 3.09312 D13 2.90832 -0.00134 -0.01928 0.02886 0.00965 2.91797 D14 -0.28098 -0.00008 -0.03158 0.04042 0.00888 -0.27210 D15 3.07321 0.00096 -0.00876 0.00989 0.00102 3.07423 D16 -0.14306 0.00132 -0.01429 0.01528 0.00087 -0.14219 D17 -0.01793 -0.00043 0.00412 -0.00232 0.00179 -0.01614 D18 3.04898 -0.00007 -0.00140 0.00307 0.00165 3.05062 D19 -3.09428 -0.00046 0.00619 -0.00543 0.00061 -3.09367 D20 0.03213 -0.00052 0.00609 -0.00412 0.00185 0.03397 D21 0.00451 0.00046 -0.00518 0.00493 -0.00024 0.00427 D22 3.13092 0.00041 -0.00528 0.00623 0.00099 3.13191 D23 0.01130 0.00016 -0.00136 -0.00037 -0.00175 0.00955 D24 3.13454 0.00014 -0.00165 0.00195 0.00032 3.13487 D25 -3.06276 0.00008 0.00395 -0.00530 -0.00144 -3.06420 D26 0.06048 0.00006 0.00366 -0.00298 0.00063 0.06111 D27 -2.94732 -0.00033 0.01556 -0.03663 -0.02108 -2.96840 D28 -0.86262 -0.00009 0.01469 -0.03552 -0.02083 -0.88345 D29 1.22248 -0.00036 0.01424 -0.03565 -0.02141 1.20106 D30 0.11957 -0.00005 0.00997 -0.03125 -0.02129 0.09829 D31 2.20427 0.00018 0.00910 -0.03013 -0.02104 2.18324 D32 -1.99381 -0.00008 0.00865 -0.03027 -0.02162 -2.01543 D33 0.00954 0.00008 -0.00063 0.00067 0.00004 0.00958 D34 3.13702 0.00000 0.00027 0.00136 0.00165 3.13867 D35 -3.11343 0.00010 -0.00034 -0.00170 -0.00206 -3.11550 D36 0.01404 0.00002 0.00056 -0.00100 -0.00046 0.01359 D37 -0.02329 -0.00006 -0.00022 0.00178 0.00158 -0.02171 D38 3.12985 -0.00013 0.00142 -0.00071 0.00070 3.13055 D39 3.13251 0.00002 -0.00113 0.00108 -0.00004 3.13247 D40 0.00246 -0.00005 0.00051 -0.00141 -0.00092 0.00155 D41 0.01674 -0.00021 0.00314 -0.00463 -0.00151 0.01523 D42 -3.10962 -0.00016 0.00325 -0.00595 -0.00275 -3.11237 D43 -3.13626 -0.00014 0.00152 -0.00217 -0.00064 -3.13690 D44 0.02056 -0.00008 0.00163 -0.00349 -0.00189 0.01868 Item Value Threshold Converged? Maximum Force 0.005286 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.046089 0.001800 NO RMS Displacement 0.012749 0.001200 NO Predicted change in Energy=-7.004270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429544 0.369433 0.140389 2 7 0 0.121813 -0.380951 1.160126 3 6 0 1.297738 -0.318658 1.964678 4 6 0 2.330232 0.641387 1.924941 5 6 0 3.343151 0.521435 2.886155 6 6 0 3.381146 -0.480147 3.843734 7 6 0 2.370377 -1.431609 3.855889 8 6 0 1.346275 -1.336062 2.931854 9 1 0 0.542456 -2.065428 2.960879 10 1 0 2.368987 -2.236076 4.581179 11 1 0 4.192923 -0.521728 4.559287 12 1 0 4.144470 1.250998 2.859523 13 6 0 2.493634 1.728861 0.890624 14 1 0 3.469740 2.199283 1.017065 15 1 0 2.438079 1.333406 -0.123505 16 1 0 1.721332 2.491698 0.962451 17 8 0 -0.130629 1.511735 -0.138351 18 6 0 -1.519487 -0.368993 -0.624130 19 1 0 -2.233330 0.360963 -0.999958 20 1 0 -1.069150 -0.877837 -1.480727 21 1 0 -2.043822 -1.114345 -0.022728 22 1 0 -0.329301 -1.277367 1.259480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380918 0.000000 3 C 2.604803 1.426178 0.000000 4 C 3.297718 2.550928 1.410429 0.000000 5 C 4.668571 3.764372 2.395535 1.401544 0.000000 6 C 5.381254 4.223131 2.810252 2.458460 1.386206 7 C 4.988812 3.664295 2.442518 2.833282 2.387688 8 C 3.722166 2.355964 1.404599 2.427416 2.727617 9 H 3.850778 2.501422 2.148040 3.405313 3.813310 10 H 5.860125 4.493871 3.416159 3.916235 3.380231 11 H 6.456626 5.305474 3.892985 3.429611 2.147015 12 H 5.393741 4.661864 3.371713 2.129912 1.084013 13 C 3.309964 3.185823 2.603092 1.509672 2.482277 14 H 4.395603 4.229266 3.457685 2.133016 2.514895 15 H 3.036799 3.154650 2.896584 2.164867 3.245998 16 H 3.131463 3.293880 3.013634 2.172739 3.195758 17 O 1.213219 2.309119 3.132619 3.327239 4.711208 18 C 1.522412 2.424372 3.826384 4.726412 6.063020 19 H 2.134036 3.280716 4.660407 5.427686 6.798880 20 H 2.143082 2.939285 4.217305 5.046030 6.363649 21 H 2.198659 2.574293 3.968491 5.099839 6.336944 22 H 1.993580 1.008433 2.015858 3.346277 4.400985 6 7 8 9 10 6 C 0.000000 7 C 1.388194 0.000000 8 C 2.388475 1.382662 0.000000 9 H 3.369081 2.131681 1.085791 0.000000 10 H 2.156751 1.083149 2.139214 2.447593 0.000000 11 H 1.082926 2.155070 3.378621 4.273620 2.503239 12 H 2.132650 3.366977 3.811562 4.897291 4.275058 13 C 3.793184 4.335500 3.857046 4.742328 5.418159 14 H 3.895799 4.738238 4.546887 5.525863 5.795426 15 H 4.462884 4.846181 4.201585 4.965771 5.905931 16 H 4.459667 4.917884 4.320991 5.113791 5.988864 17 O 5.670728 5.556282 4.440423 4.780624 6.524426 18 C 6.632523 6.027501 4.668280 4.470100 6.760286 19 H 7.462651 6.927242 5.581453 5.411154 7.686028 20 H 6.950768 6.373106 5.051250 4.871911 7.100163 21 H 6.691936 5.884682 4.502385 4.061441 6.475116 22 H 4.591442 3.748786 2.368088 2.067791 4.385609 11 12 13 14 15 11 H 0.000000 12 H 2.456441 0.000000 13 C 4.627291 2.613460 0.000000 14 H 4.524845 2.179255 1.090902 0.000000 15 H 5.333811 3.437588 1.089922 1.764927 0.000000 16 H 5.303464 3.318104 1.087901 1.773533 1.742030 17 O 6.700439 5.227973 2.827135 3.843224 2.574934 18 C 7.715100 6.844020 4.774998 5.846533 4.337179 19 H 8.542897 7.507602 5.271588 6.322406 4.851380 20 H 8.018604 7.109961 5.011149 6.025708 4.362603 21 H 7.761639 7.224761 5.431992 6.516185 5.107747 22 H 5.648914 5.382136 4.140341 5.155441 4.048108 16 17 18 19 20 16 H 0.000000 17 O 2.366824 0.000000 18 C 4.604748 2.387896 0.000000 19 H 4.902085 2.547154 1.087959 0.000000 20 H 5.010956 2.897042 1.093382 1.766658 0.000000 21 H 5.305705 3.251150 1.091862 1.779726 1.769657 22 H 4.301066 3.126099 2.406174 3.378536 2.866310 21 22 21 H 0.000000 22 H 2.147141 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2922509 0.7355267 0.5659615 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.4120151836 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.91D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 7.67D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.007331 -0.003983 -0.001750 Rot= 1.000000 0.000476 0.000371 0.000432 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.715955215 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002521009 0.002786280 0.003382239 2 7 0.005232187 -0.006056597 -0.007093461 3 6 -0.004832209 0.005683946 0.006890988 4 6 0.002138764 -0.002536480 -0.002948952 5 6 0.000031141 -0.000001161 -0.000044084 6 6 -0.000031301 -0.000016720 -0.000025659 7 6 0.000040634 -0.000018215 0.000040828 8 6 -0.000032717 0.000089076 -0.000042182 9 1 0.000012234 -0.000005266 -0.000008600 10 1 -0.000002343 0.000017403 0.000007962 11 1 0.000008830 0.000011755 -0.000000960 12 1 0.000011531 -0.000003100 0.000022032 13 6 -0.000361350 -0.000054029 0.000063373 14 1 -0.000057666 0.000073250 0.000010680 15 1 0.000004223 -0.000017523 -0.000013757 16 1 -0.000144114 0.000070292 -0.000006836 17 8 0.000561337 -0.000034596 -0.000148391 18 6 0.000034605 0.000070943 0.000033459 19 1 -0.000013396 -0.000006883 0.000006616 20 1 -0.000004418 -0.000004945 0.000026189 21 1 -0.000026773 -0.000025913 -0.000010231 22 1 -0.000048190 -0.000021517 -0.000141252 ------------------------------------------------------------------- Cartesian Forces: Max 0.007093461 RMS 0.001997519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003600138 RMS 0.000592934 Search for a local minimum. Step number 3 out of a maximum of 112 on scan point 41 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.00D-05 DEPred=-7.00D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 2.8660D+00 2.0969D-01 Trust test= 1.28D+00 RLast= 6.99D-02 DXMaxT set to 1.70D+00 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00188 0.00516 0.01150 0.01671 Eigenvalues --- 0.01871 0.01942 0.02183 0.02251 0.02285 Eigenvalues --- 0.02336 0.02474 0.02659 0.04313 0.05723 Eigenvalues --- 0.05940 0.06109 0.06455 0.11875 0.12140 Eigenvalues --- 0.13747 0.13882 0.14382 0.14971 0.15390 Eigenvalues --- 0.15643 0.15854 0.15919 0.16359 0.19826 Eigenvalues --- 0.20426 0.21465 0.22266 0.22744 0.23364 Eigenvalues --- 0.24870 0.28559 0.31157 0.32808 0.33041 Eigenvalues --- 0.34131 0.34229 0.34480 0.34669 0.35097 Eigenvalues --- 0.35461 0.35561 0.35628 0.36278 0.37317 Eigenvalues --- 0.40419 0.42984 0.45304 0.46386 0.46800 Eigenvalues --- 0.47977 0.48350 0.82410 0.892441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.33876358D-05 EMin= 3.47898002D-04 Quartic linear search produced a step of 0.36867. Iteration 1 RMS(Cart)= 0.02068231 RMS(Int)= 0.00024237 Iteration 2 RMS(Cart)= 0.00033852 RMS(Int)= 0.00001184 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001184 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60956 -0.00013 0.00000 -0.00092 -0.00092 2.60863 R2 2.29265 0.00014 0.00013 -0.00018 -0.00005 2.29260 R3 2.87694 -0.00004 -0.00017 0.00050 0.00034 2.87728 R4 2.69509 -0.00028 0.00022 0.00036 0.00057 2.69566 R5 1.90566 0.00003 0.00005 -0.00025 -0.00021 1.90546 R6 2.66532 -0.00055 -0.00008 0.00009 0.00001 2.66534 R7 2.65431 -0.00015 -0.00019 -0.00004 -0.00023 2.65408 R8 2.64853 -0.00005 -0.00002 0.00001 -0.00000 2.64853 R9 2.85287 -0.00005 -0.00013 0.00020 0.00008 2.85294 R10 2.61955 0.00007 0.00003 0.00011 0.00013 2.61968 R11 2.04849 0.00001 0.00000 -0.00008 -0.00007 2.04841 R12 2.62331 0.00012 0.00008 -0.00039 -0.00031 2.62299 R13 2.04643 0.00001 0.00000 0.00001 0.00001 2.04645 R14 2.61285 0.00009 0.00009 0.00010 0.00019 2.61304 R15 2.04686 -0.00001 0.00001 -0.00003 -0.00002 2.04683 R16 2.05185 -0.00001 -0.00004 0.00005 0.00002 2.05186 R17 2.06151 -0.00002 0.00000 0.00006 0.00006 2.06157 R18 2.05965 0.00002 0.00024 -0.00049 -0.00024 2.05941 R19 2.05584 0.00015 -0.00010 -0.00015 -0.00025 2.05558 R20 2.05594 0.00000 0.00010 -0.00014 -0.00004 2.05590 R21 2.06619 -0.00002 -0.00005 0.00000 -0.00005 2.06614 R22 2.06332 0.00002 0.00003 0.00005 0.00007 2.06339 A1 2.19311 -0.00041 -0.00044 0.00264 0.00219 2.19531 A2 1.97481 0.00021 0.00046 -0.00177 -0.00131 1.97350 A3 2.11496 0.00021 -0.00001 -0.00073 -0.00075 2.11421 A4 2.37757 -0.00116 -0.00193 0.00394 0.00195 2.37952 A5 1.95754 0.00075 0.00115 -0.00125 -0.00017 1.95737 A6 1.93060 0.00070 0.00131 0.00034 0.00159 1.93219 A7 2.23626 -0.00122 -0.00154 0.00237 0.00083 2.23709 A8 1.96633 0.00095 0.00117 -0.00163 -0.00047 1.96586 A9 2.07961 0.00032 0.00035 -0.00044 -0.00009 2.07953 A10 2.03922 0.00006 0.00010 -0.00025 -0.00016 2.03906 A11 2.20044 -0.00069 -0.00081 0.00212 0.00129 2.20172 A12 2.04126 0.00064 0.00070 -0.00119 -0.00051 2.04076 A13 2.15965 -0.00018 -0.00037 0.00056 0.00019 2.15985 A14 2.04856 0.00011 0.00031 -0.00014 0.00017 2.04873 A15 2.07486 0.00006 0.00007 -0.00040 -0.00034 2.07453 A16 2.07295 0.00004 0.00022 -0.00023 -0.00000 2.07295 A17 2.09987 -0.00004 -0.00009 0.00007 -0.00001 2.09986 A18 2.11029 -0.00001 -0.00013 0.00017 0.00004 2.11033 A19 2.07840 -0.00002 0.00010 -0.00031 -0.00021 2.07819 A20 2.11279 0.00000 -0.00009 0.00021 0.00011 2.11291 A21 2.09195 0.00002 -0.00001 0.00011 0.00010 2.09205 A22 2.13628 -0.00024 -0.00039 0.00071 0.00032 2.13660 A23 2.07075 0.00012 0.00034 -0.00001 0.00032 2.07108 A24 2.07606 0.00012 0.00006 -0.00068 -0.00062 2.07545 A25 1.90505 0.00009 0.00042 -0.00062 -0.00020 1.90485 A26 1.95046 -0.00002 -0.00050 0.00138 0.00088 1.95134 A27 1.96387 -0.00005 -0.00005 -0.00057 -0.00062 1.96325 A28 1.88590 0.00001 0.00010 0.00069 0.00080 1.88669 A29 1.90199 -0.00003 -0.00010 -0.00068 -0.00079 1.90120 A30 1.85424 0.00000 0.00013 -0.00018 -0.00004 1.85420 A31 1.89419 0.00001 0.00003 -0.00056 -0.00054 1.89365 A32 1.90105 -0.00001 0.00004 -0.00002 0.00002 1.90106 A33 1.98047 0.00004 0.00007 0.00082 0.00089 1.98136 A34 1.88794 0.00001 -0.00021 -0.00000 -0.00021 1.88773 A35 1.91049 -0.00002 -0.00006 -0.00018 -0.00024 1.91025 A36 1.88769 -0.00002 0.00012 -0.00008 0.00004 1.88774 D1 -0.30870 0.00137 0.00420 0.03182 0.03602 -0.27268 D2 3.05893 -0.00067 0.00060 0.01260 0.01320 3.07213 D3 2.85918 0.00119 0.00388 0.02559 0.02946 2.88864 D4 -0.05638 -0.00085 0.00027 0.00637 0.00664 -0.04974 D5 2.62191 0.00008 -0.00585 0.00838 0.00252 2.62443 D6 -1.60957 0.00009 -0.00606 0.00805 0.00198 -1.60759 D7 0.49409 0.00008 -0.00584 0.00847 0.00263 0.49672 D8 -0.49472 -0.00008 -0.00615 0.00240 -0.00375 -0.49847 D9 1.55699 -0.00007 -0.00637 0.00207 -0.00429 1.55270 D10 -2.62253 -0.00008 -0.00614 0.00249 -0.00364 -2.62618 D11 -0.00000 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 D12 3.09312 -0.00226 -0.00029 0.00748 0.00719 3.10031 D13 2.91797 -0.00157 0.00356 0.01886 0.02243 2.94040 D14 -0.27210 -0.00023 0.00327 0.02634 0.02962 -0.24248 D15 3.07423 0.00090 0.00038 0.00900 0.00937 3.08361 D16 -0.14219 0.00110 0.00032 0.02015 0.02047 -0.12171 D17 -0.01614 -0.00053 0.00066 0.00112 0.00178 -0.01436 D18 3.05062 -0.00033 0.00061 0.01227 0.01288 3.06351 D19 -3.09367 -0.00062 0.00023 -0.00681 -0.00658 -3.10025 D20 0.03397 -0.00068 0.00068 -0.00504 -0.00435 0.02962 D21 0.00427 0.00054 -0.00009 0.00001 -0.00008 0.00419 D22 3.13191 0.00048 0.00036 0.00179 0.00215 3.13406 D23 0.00955 0.00022 -0.00064 -0.00048 -0.00113 0.00842 D24 3.13487 0.00016 0.00012 0.00114 0.00126 3.13612 D25 -3.06420 0.00010 -0.00053 -0.01074 -0.01126 -3.07546 D26 0.06111 0.00004 0.00023 -0.00911 -0.00887 0.05224 D27 -2.96840 -0.00015 -0.00777 -0.02310 -0.03087 -2.99927 D28 -0.88345 -0.00009 -0.00768 -0.02178 -0.02946 -0.91291 D29 1.20106 -0.00014 -0.00789 -0.02143 -0.02933 1.17174 D30 0.09829 0.00002 -0.00785 -0.01190 -0.01975 0.07854 D31 2.18324 0.00008 -0.00776 -0.01058 -0.01834 2.16490 D32 -2.01543 0.00003 -0.00797 -0.01023 -0.01820 -2.03364 D33 0.00958 0.00010 0.00002 -0.00130 -0.00128 0.00831 D34 3.13867 -0.00003 0.00061 0.00001 0.00061 3.13928 D35 -3.11550 0.00016 -0.00076 -0.00295 -0.00370 -3.11920 D36 0.01359 0.00003 -0.00017 -0.00165 -0.00181 0.01178 D37 -0.02171 -0.00011 0.00058 0.00241 0.00299 -0.01872 D38 3.13055 -0.00017 0.00026 0.00136 0.00162 3.13217 D39 3.13247 0.00003 -0.00001 0.00110 0.00109 3.13355 D40 0.00155 -0.00004 -0.00034 0.00005 -0.00029 0.00126 D41 0.01523 -0.00021 -0.00056 -0.00182 -0.00237 0.01286 D42 -3.11237 -0.00015 -0.00101 -0.00361 -0.00462 -3.11699 D43 -3.13690 -0.00015 -0.00024 -0.00078 -0.00101 -3.13792 D44 0.01868 -0.00009 -0.00070 -0.00256 -0.00326 0.01542 Item Value Threshold Converged? Maximum Force 0.001252 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.090566 0.001800 NO RMS Displacement 0.020653 0.001200 NO Predicted change in Energy=-2.602970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416765 0.359108 0.122003 2 7 0 0.129848 -0.384044 1.148903 3 6 0 1.300792 -0.317588 1.960888 4 6 0 2.334106 0.641689 1.923752 5 6 0 3.346288 0.518691 2.885354 6 6 0 3.382285 -0.484222 3.841717 7 6 0 2.369304 -1.433094 3.853182 8 6 0 1.346928 -1.335678 2.927284 9 1 0 0.543719 -2.065841 2.953335 10 1 0 2.365391 -2.237636 4.578359 11 1 0 4.193395 -0.527654 4.557929 12 1 0 4.147723 1.248174 2.861739 13 6 0 2.493156 1.740158 0.900375 14 1 0 3.457947 2.228030 1.046321 15 1 0 2.460229 1.352759 -0.117704 16 1 0 1.705941 2.487892 0.966896 17 8 0 -0.094937 1.487479 -0.186277 18 6 0 -1.529610 -0.371763 -0.616701 19 1 0 -2.231471 0.365641 -1.000413 20 1 0 -1.098701 -0.906920 -1.467201 21 1 0 -2.063970 -1.093641 0.004265 22 1 0 -0.334509 -1.271539 1.264847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380429 0.000000 3 C 2.605651 1.426481 0.000000 4 C 3.300522 2.551720 1.410435 0.000000 5 C 4.671418 3.765061 2.395424 1.401542 0.000000 6 C 5.383332 4.223699 2.810320 2.458648 1.386277 7 C 4.989575 3.664531 2.442713 2.833489 2.387604 8 C 3.721897 2.355744 1.404477 2.427257 2.727248 9 H 3.849591 2.501141 2.148138 3.405326 3.812980 10 H 5.860254 4.493843 3.416301 3.916431 3.380202 11 H 6.458898 5.306082 3.893058 3.429753 2.147076 12 H 5.397327 4.662753 3.371670 2.129988 1.083974 13 C 3.313729 3.187354 2.603984 1.509712 2.481926 14 H 4.400071 4.231985 3.459757 2.132928 2.513234 15 H 3.053178 3.170403 2.907730 2.165426 3.240235 16 H 3.122730 3.281038 3.003811 2.172240 3.201401 17 O 1.213190 2.309942 3.133152 3.326835 4.713332 18 C 1.522590 2.423078 3.828587 4.733845 6.068911 19 H 2.133780 3.279849 4.659719 5.428760 6.799559 20 H 2.143229 2.937129 4.225716 5.067634 6.382400 21 H 2.199461 2.574211 3.968911 5.102830 6.338074 22 H 1.992955 1.008323 2.017103 3.349044 4.402185 6 7 8 9 10 6 C 0.000000 7 C 1.388027 0.000000 8 C 2.388272 1.382761 0.000000 9 H 3.368709 2.131397 1.085800 0.000000 10 H 2.156658 1.083137 2.139356 2.447183 0.000000 11 H 1.082933 2.154948 3.378503 4.273275 2.503209 12 H 2.132475 3.366739 3.811173 4.896930 4.274852 13 C 3.793404 4.336350 3.857844 4.743477 5.419108 14 H 3.895674 4.739982 4.549113 5.528720 5.797512 15 H 4.461132 4.851512 4.211778 4.979067 5.912100 16 H 4.461860 4.913738 4.311808 5.102272 5.983991 17 O 5.674806 5.560526 4.443360 4.784467 6.529276 18 C 6.634520 6.025596 4.665130 4.462483 6.755825 19 H 7.462088 6.925312 5.579088 5.407948 7.683156 20 H 6.960066 6.372627 5.047418 4.856107 7.093626 21 H 6.690227 5.880757 4.498538 4.054902 6.469181 22 H 4.590717 3.746489 2.365384 2.062327 4.382027 11 12 13 14 15 11 H 0.000000 12 H 2.456158 0.000000 13 C 4.627254 2.612774 0.000000 14 H 4.523944 2.175235 1.090936 0.000000 15 H 5.329292 3.425733 1.089792 1.765360 0.000000 16 H 5.308151 3.330109 1.087768 1.772953 1.741791 17 O 6.705076 5.229515 2.818312 3.832845 2.559634 18 C 7.717117 6.852434 4.790028 5.865176 4.375133 19 H 8.542368 7.509274 5.274883 6.326696 4.875000 20 H 8.028220 7.135062 5.051126 6.075257 4.426429 21 H 7.759563 7.227336 5.440664 6.527706 5.144718 22 H 5.647979 5.384182 4.147149 5.165022 4.075407 16 17 18 19 20 16 H 0.000000 17 O 2.360888 0.000000 18 C 4.599368 2.387537 0.000000 19 H 4.886457 2.546785 1.087937 0.000000 20 H 5.031460 2.895075 1.093355 1.766485 0.000000 21 H 5.288314 3.252012 1.091901 1.779589 1.769695 22 H 4.287834 3.126553 2.403765 3.377902 2.860248 21 22 21 H 0.000000 22 H 2.147499 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2914667 0.7358480 0.5649512 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.3730659974 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.87D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 7.28D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.015482 -0.011861 -0.016550 Rot= 0.999998 0.001479 0.001151 0.000553 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.715989176 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002228466 0.002416999 0.002780371 2 7 0.004716355 -0.005214508 -0.006098593 3 6 -0.004339061 0.004858870 0.005784925 4 6 0.001839135 -0.002034733 -0.002470897 5 6 -0.000005240 -0.000039922 -0.000005040 6 6 -0.000011436 -0.000007650 0.000003434 7 6 0.000027372 -0.000011553 -0.000007516 8 6 -0.000003473 0.000011876 0.000024747 9 1 -0.000029457 0.000024534 -0.000002340 10 1 -0.000006855 0.000003774 -0.000003931 11 1 0.000010553 0.000012305 -0.000007137 12 1 0.000003089 0.000005592 -0.000001662 13 6 -0.000048107 0.000027810 0.000116068 14 1 -0.000012468 0.000004641 -0.000000617 15 1 0.000007863 -0.000004708 -0.000008403 16 1 -0.000035355 0.000043053 0.000005489 17 8 0.000124357 -0.000090479 -0.000101499 18 6 0.000000020 -0.000018727 -0.000021439 19 1 -0.000013809 0.000002240 0.000001790 20 1 -0.000006563 0.000022440 -0.000013314 21 1 0.000001615 0.000011063 0.000011750 22 1 0.000009931 -0.000022915 0.000013816 ------------------------------------------------------------------- Cartesian Forces: Max 0.006098593 RMS 0.001717812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003280032 RMS 0.000484039 Search for a local minimum. Step number 4 out of a maximum of 112 on scan point 41 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.40D-05 DEPred=-2.60D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 9.31D-02 DXNew= 2.8660D+00 2.7919D-01 Trust test= 1.30D+00 RLast= 9.31D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00034 0.00169 0.00372 0.01035 0.01642 Eigenvalues --- 0.01889 0.01939 0.02177 0.02247 0.02285 Eigenvalues --- 0.02326 0.02477 0.02649 0.04302 0.05725 Eigenvalues --- 0.05943 0.06108 0.06465 0.12057 0.12145 Eigenvalues --- 0.13747 0.13881 0.14374 0.14977 0.15400 Eigenvalues --- 0.15645 0.15855 0.15920 0.16359 0.19854 Eigenvalues --- 0.20466 0.21472 0.22275 0.22783 0.23362 Eigenvalues --- 0.24863 0.28625 0.31085 0.32813 0.33038 Eigenvalues --- 0.34131 0.34225 0.34478 0.34671 0.35094 Eigenvalues --- 0.35461 0.35562 0.35628 0.36278 0.37331 Eigenvalues --- 0.40387 0.43025 0.45236 0.46385 0.46810 Eigenvalues --- 0.47986 0.48360 0.80392 0.887141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.66013327D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.08594 -1.08594 Iteration 1 RMS(Cart)= 0.02457742 RMS(Int)= 0.00033658 Iteration 2 RMS(Cart)= 0.00058808 RMS(Int)= 0.00003588 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003587 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60863 0.00012 -0.00100 0.00035 -0.00065 2.60798 R2 2.29260 -0.00003 -0.00006 -0.00014 -0.00020 2.29239 R3 2.87728 0.00002 0.00036 0.00029 0.00066 2.87794 R4 2.69566 -0.00005 0.00062 -0.00019 0.00043 2.69609 R5 1.90546 0.00002 -0.00022 -0.00013 -0.00036 1.90510 R6 2.66534 -0.00002 0.00001 0.00029 0.00031 2.66565 R7 2.65408 -0.00002 -0.00025 0.00036 0.00011 2.65419 R8 2.64853 -0.00000 -0.00000 0.00013 0.00013 2.64866 R9 2.85294 -0.00003 0.00008 0.00019 0.00027 2.85321 R10 2.61968 0.00000 0.00015 -0.00010 0.00004 2.61973 R11 2.04841 0.00001 -0.00008 0.00003 -0.00005 2.04837 R12 2.62299 0.00001 -0.00034 0.00001 -0.00034 2.62266 R13 2.04645 0.00000 0.00002 -0.00003 -0.00001 2.04643 R14 2.61304 0.00001 0.00020 -0.00021 -0.00001 2.61303 R15 2.04683 -0.00001 -0.00003 0.00001 -0.00002 2.04682 R16 2.05186 0.00001 0.00002 0.00005 0.00007 2.05194 R17 2.06157 -0.00001 0.00007 0.00000 0.00007 2.06164 R18 2.05941 0.00001 -0.00027 -0.00026 -0.00053 2.05888 R19 2.05558 0.00006 -0.00027 0.00018 -0.00010 2.05549 R20 2.05590 0.00001 -0.00004 0.00040 0.00035 2.05626 R21 2.06614 -0.00000 -0.00005 -0.00018 -0.00023 2.06591 R22 2.06339 -0.00000 0.00008 -0.00037 -0.00029 2.06310 A1 2.19531 -0.00004 0.00238 0.00043 0.00279 2.19810 A2 1.97350 0.00005 -0.00142 0.00112 -0.00032 1.97318 A3 2.11421 -0.00001 -0.00081 -0.00155 -0.00238 2.11184 A4 2.37952 0.00008 0.00212 0.00275 0.00467 2.38418 A5 1.95737 0.00024 -0.00018 0.00057 0.00018 1.95756 A6 1.93219 -0.00007 0.00172 -0.00208 -0.00056 1.93163 A7 2.23709 0.00000 0.00090 0.00154 0.00242 2.23951 A8 1.96586 -0.00001 -0.00051 -0.00121 -0.00175 1.96411 A9 2.07953 0.00005 -0.00009 -0.00030 -0.00039 2.07913 A10 2.03906 -0.00004 -0.00017 -0.00029 -0.00047 2.03859 A11 2.20172 0.00003 0.00140 0.00111 0.00247 2.20419 A12 2.04076 0.00002 -0.00055 -0.00084 -0.00144 2.03932 A13 2.15985 0.00001 0.00021 0.00053 0.00075 2.16060 A14 2.04873 -0.00001 0.00019 -0.00055 -0.00037 2.04836 A15 2.07453 -0.00001 -0.00036 0.00002 -0.00035 2.07418 A16 2.07295 0.00000 -0.00000 -0.00027 -0.00027 2.07267 A17 2.09986 -0.00002 -0.00002 0.00003 0.00002 2.09987 A18 2.11033 0.00002 0.00004 0.00023 0.00027 2.11060 A19 2.07819 -0.00001 -0.00022 -0.00005 -0.00028 2.07792 A20 2.11291 0.00001 0.00012 0.00022 0.00035 2.11326 A21 2.09205 -0.00000 0.00011 -0.00017 -0.00006 2.09199 A22 2.13660 -0.00002 0.00035 0.00038 0.00073 2.13733 A23 2.07108 -0.00002 0.00035 -0.00030 0.00005 2.07113 A24 2.07545 0.00004 -0.00067 -0.00009 -0.00076 2.07469 A25 1.90485 0.00001 -0.00022 -0.00028 -0.00050 1.90434 A26 1.95134 0.00000 0.00096 0.00039 0.00135 1.95269 A27 1.96325 0.00000 -0.00067 -0.00001 -0.00068 1.96257 A28 1.88669 -0.00000 0.00087 0.00023 0.00110 1.88779 A29 1.90120 -0.00001 -0.00086 -0.00025 -0.00111 1.90009 A30 1.85420 0.00000 -0.00005 -0.00008 -0.00013 1.85407 A31 1.89365 0.00001 -0.00058 -0.00028 -0.00087 1.89278 A32 1.90106 0.00001 0.00002 -0.00205 -0.00204 1.89903 A33 1.98136 -0.00002 0.00096 0.00253 0.00350 1.98485 A34 1.88773 -0.00001 -0.00023 -0.00198 -0.00221 1.88552 A35 1.91025 -0.00000 -0.00026 0.00015 -0.00011 1.91014 A36 1.88774 0.00002 0.00005 0.00140 0.00145 1.88919 D1 -0.27268 0.00103 0.03911 0.00601 0.04513 -0.22755 D2 3.07213 -0.00080 0.01434 -0.00253 0.01182 3.08395 D3 2.88864 0.00097 0.03199 0.00597 0.03795 2.92659 D4 -0.04974 -0.00086 0.00721 -0.00256 0.00463 -0.04510 D5 2.62443 0.00002 0.00274 -0.04237 -0.03964 2.58479 D6 -1.60759 0.00001 0.00215 -0.04603 -0.04389 -1.65147 D7 0.49672 0.00003 0.00285 -0.04404 -0.04120 0.45552 D8 -0.49847 -0.00004 -0.00407 -0.04243 -0.04649 -0.54496 D9 1.55270 -0.00004 -0.00466 -0.04609 -0.05074 1.50196 D10 -2.62618 -0.00003 -0.00396 -0.04410 -0.04805 -2.67422 D11 -0.00000 -0.00328 -0.00000 0.00000 0.00000 -0.00000 D12 3.10031 -0.00210 0.00781 0.00105 0.00886 3.10917 D13 2.94040 -0.00144 0.02436 0.00865 0.03302 2.97342 D14 -0.24248 -0.00026 0.03217 0.00971 0.04188 -0.20059 D15 3.08361 0.00077 0.01018 0.00168 0.01187 3.09547 D16 -0.12171 0.00084 0.02223 0.00142 0.02367 -0.09804 D17 -0.01436 -0.00048 0.00193 0.00058 0.00252 -0.01184 D18 3.06351 -0.00040 0.01399 0.00032 0.01433 3.07783 D19 -3.10025 -0.00057 -0.00715 -0.00153 -0.00866 -3.10891 D20 0.02962 -0.00064 -0.00472 -0.00193 -0.00664 0.02299 D21 0.00419 0.00049 -0.00009 -0.00053 -0.00062 0.00356 D22 3.13406 0.00042 0.00234 -0.00093 0.00140 3.13546 D23 0.00842 0.00020 -0.00123 -0.00026 -0.00150 0.00693 D24 3.13612 0.00013 0.00137 -0.00036 0.00100 3.13712 D25 -3.07546 0.00013 -0.01223 -0.00010 -0.01230 -3.08776 D26 0.05224 0.00007 -0.00963 -0.00020 -0.00981 0.04243 D27 -2.99927 -0.00004 -0.03352 0.00698 -0.02654 -3.02581 D28 -0.91291 -0.00004 -0.03199 0.00734 -0.02466 -0.93757 D29 1.17174 -0.00004 -0.03185 0.00750 -0.02435 1.14739 D30 0.07854 0.00003 -0.02144 0.00674 -0.01470 0.06385 D31 2.16490 0.00003 -0.01991 0.00709 -0.01282 2.15208 D32 -2.03364 0.00004 -0.01977 0.00726 -0.01251 -2.04614 D33 0.00831 0.00009 -0.00139 -0.00014 -0.00153 0.00678 D34 3.13928 -0.00004 0.00067 -0.00030 0.00036 3.13965 D35 -3.11920 0.00016 -0.00402 -0.00004 -0.00405 -3.12325 D36 0.01178 0.00003 -0.00197 -0.00020 -0.00216 0.00961 D37 -0.01872 -0.00011 0.00325 0.00022 0.00346 -0.01526 D38 3.13217 -0.00016 0.00175 -0.00011 0.00164 3.13381 D39 3.13355 0.00003 0.00118 0.00038 0.00156 3.13512 D40 0.00126 -0.00003 -0.00031 0.00005 -0.00026 0.00100 D41 0.01286 -0.00018 -0.00258 0.00012 -0.00246 0.01040 D42 -3.11699 -0.00011 -0.00501 0.00052 -0.00448 -3.12147 D43 -3.13792 -0.00013 -0.00110 0.00045 -0.00065 -3.13857 D44 0.01542 -0.00006 -0.00354 0.00085 -0.00268 0.01274 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.123912 0.001800 NO RMS Displacement 0.024497 0.001200 NO Predicted change in Energy=-1.356667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401864 0.343058 0.096360 2 7 0 0.140686 -0.387541 1.133905 3 6 0 1.304717 -0.314456 1.955603 4 6 0 2.339965 0.643118 1.922339 5 6 0 3.349765 0.515898 2.885996 6 6 0 3.381470 -0.487779 3.841744 7 6 0 2.364922 -1.432585 3.851707 8 6 0 1.345972 -1.332520 2.922331 9 1 0 0.542251 -2.062291 2.944899 10 1 0 2.356218 -2.236933 4.577045 11 1 0 4.191063 -0.533686 4.559504 12 1 0 4.152101 1.244460 2.866039 13 6 0 2.498311 1.753247 0.911299 14 1 0 3.453843 2.253154 1.076448 15 1 0 2.484329 1.376513 -0.110911 16 1 0 1.700413 2.489761 0.974802 17 8 0 -0.054093 1.451831 -0.251848 18 6 0 -1.543459 -0.378178 -0.607855 19 1 0 -2.252601 0.365866 -0.964970 20 1 0 -1.143105 -0.908260 -1.476121 21 1 0 -2.062706 -1.101083 0.024367 22 1 0 -0.341108 -1.261594 1.276170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380085 0.000000 3 C 2.607974 1.426709 0.000000 4 C 3.307848 2.553569 1.410600 0.000000 5 C 4.678318 3.766194 2.395274 1.401612 0.000000 6 C 5.388117 4.224349 2.810777 2.459222 1.386300 7 C 4.991056 3.664122 2.443247 2.834012 2.387279 8 C 3.721371 2.354606 1.404536 2.427170 2.726382 9 H 3.845937 2.499148 2.148253 3.405385 3.812174 10 H 5.860026 4.492666 3.416655 3.916941 3.380069 11 H 6.464001 5.306755 3.893502 3.430171 2.147100 12 H 5.405760 4.664244 3.371455 2.129793 1.083948 13 C 3.326225 3.192322 2.605884 1.509855 2.481015 14 H 4.413107 4.237167 3.461832 2.132715 2.510648 15 H 3.072637 3.186553 2.919133 2.166290 3.235905 16 H 3.130425 3.276725 2.997028 2.171853 3.204552 17 O 1.213083 2.311177 3.136714 3.333559 4.723164 18 C 1.522938 2.422841 3.832426 4.746147 6.078652 19 H 2.133582 3.271196 4.652645 5.431859 6.799923 20 H 2.141946 2.954912 4.256897 5.107650 6.422007 21 H 2.202072 2.568102 3.960807 5.101768 6.332328 22 H 1.992624 1.008134 2.016790 3.351659 4.401541 6 7 8 9 10 6 C 0.000000 7 C 1.387850 0.000000 8 C 2.387920 1.382755 0.000000 9 H 3.368173 2.130953 1.085837 0.000000 10 H 2.156699 1.083129 2.139308 2.446402 0.000000 11 H 1.082926 2.154945 3.378316 4.272870 2.503601 12 H 2.132258 3.366321 3.810297 4.896105 4.274674 13 C 3.793373 4.337432 3.859287 4.745528 5.420279 14 H 3.894202 4.740515 4.550546 5.530963 5.798262 15 H 4.461381 4.858768 4.223183 4.993497 5.920332 16 H 4.462180 4.909475 4.304455 5.093506 5.978952 17 O 5.685303 5.568720 4.448394 4.787888 6.537185 18 C 6.638213 6.022866 4.660665 4.450673 6.748752 19 H 7.454929 6.910595 5.562855 5.384629 7.663532 20 H 6.994875 6.400541 5.071675 4.870075 7.116984 21 H 6.677391 5.861937 4.480049 4.029792 6.445458 22 H 4.586780 3.739683 2.358202 2.050877 4.372944 11 12 13 14 15 11 H 0.000000 12 H 2.455839 0.000000 13 C 4.626540 2.610536 0.000000 14 H 4.521244 2.169715 1.090974 0.000000 15 H 5.326779 3.414840 1.089512 1.765865 0.000000 16 H 5.309864 3.337413 1.087716 1.772239 1.741442 17 O 6.716601 5.239875 2.821086 3.835636 2.543447 18 C 7.720786 6.865880 4.815257 5.893540 4.421422 19 H 8.535211 7.514571 5.293050 6.347657 4.918266 20 H 8.063649 7.178285 5.103264 6.135315 4.499141 21 H 7.745904 7.224991 5.453138 6.541413 5.179991 22 H 5.643644 5.384879 4.157487 5.176389 4.106909 16 17 18 19 20 16 H 0.000000 17 O 2.379130 0.000000 18 C 4.610052 2.386186 0.000000 19 H 4.888759 2.553684 1.088125 0.000000 20 H 5.063514 2.873121 1.093232 1.765122 0.000000 21 H 5.287584 3.260090 1.091748 1.779547 1.770398 22 H 4.281506 3.127281 2.403252 3.365285 2.888451 21 22 21 H 0.000000 22 H 2.134636 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2882498 0.7354144 0.5632571 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.1462199882 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.82D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 6.87D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.019659 -0.018153 -0.022368 Rot= 0.999996 0.002390 0.001635 0.000778 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.716005763 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001895189 0.001874570 0.002245622 2 7 0.003935727 -0.004273144 -0.004912829 3 6 -0.003589693 0.003967984 0.004539394 4 6 0.001514245 -0.001646822 -0.001915823 5 6 -0.000005663 -0.000009268 0.000010884 6 6 -0.000004919 0.000005402 -0.000005850 7 6 0.000007759 -0.000019871 -0.000014129 8 6 0.000017832 0.000019013 0.000094588 9 1 -0.000023926 0.000024464 -0.000008382 10 1 -0.000001798 0.000006086 -0.000000479 11 1 0.000010400 0.000009584 -0.000005503 12 1 0.000005697 -0.000001655 0.000008692 13 6 -0.000024966 -0.000067717 0.000029242 14 1 -0.000045139 -0.000001653 -0.000015226 15 1 -0.000009153 -0.000021023 -0.000031388 16 1 -0.000097736 0.000070183 0.000012955 17 8 0.000216227 0.000027388 0.000019578 18 6 0.000039786 -0.000000241 -0.000027423 19 1 -0.000020770 0.000008717 0.000009232 20 1 -0.000001392 0.000008435 -0.000003451 21 1 -0.000020472 0.000002785 -0.000007004 22 1 -0.000006857 0.000016783 -0.000022699 ------------------------------------------------------------------- Cartesian Forces: Max 0.004912829 RMS 0.001392813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002699449 RMS 0.000408103 Search for a local minimum. Step number 5 out of a maximum of 112 on scan point 41 out of 41 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= -1.66D-05 DEPred=-1.36D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.8660D+00 4.5187D-01 Trust test= 1.22D+00 RLast= 1.51D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00030 0.00159 0.00333 0.01031 0.01636 Eigenvalues --- 0.01910 0.01936 0.02182 0.02262 0.02295 Eigenvalues --- 0.02327 0.02487 0.02648 0.04299 0.05719 Eigenvalues --- 0.05951 0.06102 0.06477 0.12131 0.12223 Eigenvalues --- 0.13763 0.13880 0.14373 0.14983 0.15407 Eigenvalues --- 0.15655 0.15852 0.15922 0.16360 0.19830 Eigenvalues --- 0.20512 0.21471 0.22293 0.22767 0.23386 Eigenvalues --- 0.24917 0.28517 0.31096 0.32824 0.33071 Eigenvalues --- 0.34131 0.34222 0.34489 0.34673 0.35126 Eigenvalues --- 0.35463 0.35561 0.35628 0.36280 0.37361 Eigenvalues --- 0.40264 0.43020 0.45125 0.46380 0.46813 Eigenvalues --- 0.47991 0.48365 0.73494 0.883981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.90321022D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96462 -1.32683 0.36221 Iteration 1 RMS(Cart)= 0.01676800 RMS(Int)= 0.00019929 Iteration 2 RMS(Cart)= 0.00031087 RMS(Int)= 0.00001704 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001704 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60798 -0.00000 -0.00029 -0.00017 -0.00046 2.60752 R2 2.29239 0.00008 -0.00018 0.00027 0.00010 2.29249 R3 2.87794 0.00001 0.00051 -0.00034 0.00017 2.87811 R4 2.69609 -0.00016 0.00021 -0.00017 0.00003 2.69612 R5 1.90510 -0.00001 -0.00027 -0.00000 -0.00027 1.90482 R6 2.66565 -0.00015 0.00030 -0.00013 0.00017 2.66582 R7 2.65419 -0.00000 0.00019 -0.00010 0.00009 2.65428 R8 2.64866 -0.00001 0.00013 -0.00010 0.00003 2.64869 R9 2.85321 -0.00003 0.00023 -0.00022 0.00001 2.85322 R10 2.61973 0.00001 -0.00001 -0.00002 -0.00002 2.61970 R11 2.04837 0.00000 -0.00002 0.00001 -0.00001 2.04835 R12 2.62266 0.00006 -0.00021 0.00008 -0.00013 2.62252 R13 2.04643 0.00000 -0.00002 0.00002 0.00001 2.04644 R14 2.61303 0.00002 -0.00008 0.00010 0.00002 2.61305 R15 2.04682 -0.00000 -0.00001 -0.00001 -0.00002 2.04680 R16 2.05194 0.00000 0.00006 -0.00003 0.00003 2.05196 R17 2.06164 -0.00004 0.00005 -0.00011 -0.00007 2.06157 R18 2.05888 0.00004 -0.00042 0.00019 -0.00023 2.05865 R19 2.05549 0.00012 -0.00000 0.00031 0.00031 2.05580 R20 2.05626 0.00002 0.00036 0.00007 0.00043 2.05668 R21 2.06591 -0.00000 -0.00021 -0.00002 -0.00023 2.06568 R22 2.06310 0.00000 -0.00031 0.00009 -0.00021 2.06289 A1 2.19810 -0.00029 0.00190 -0.00135 0.00055 2.19865 A2 1.97318 0.00021 0.00017 0.00111 0.00127 1.97446 A3 2.11184 0.00008 -0.00202 0.00024 -0.00178 2.11005 A4 2.38418 -0.00034 0.00380 -0.00254 0.00116 2.38535 A5 1.95756 0.00033 0.00024 0.00028 0.00043 1.95798 A6 1.93163 0.00018 -0.00111 0.00203 0.00082 1.93245 A7 2.23951 -0.00038 0.00203 -0.00134 0.00069 2.24020 A8 1.96411 0.00033 -0.00152 0.00117 -0.00035 1.96376 A9 2.07913 0.00008 -0.00035 0.00009 -0.00026 2.07888 A10 2.03859 0.00003 -0.00040 0.00031 -0.00009 2.03850 A11 2.20419 -0.00027 0.00191 -0.00125 0.00066 2.20484 A12 2.03932 0.00024 -0.00120 0.00093 -0.00028 2.03904 A13 2.16060 -0.00005 0.00065 -0.00040 0.00025 2.16085 A14 2.04836 0.00004 -0.00042 0.00036 -0.00006 2.04829 A15 2.07418 0.00001 -0.00022 0.00004 -0.00018 2.07400 A16 2.07267 0.00001 -0.00026 0.00020 -0.00006 2.07261 A17 2.09987 -0.00002 0.00002 -0.00012 -0.00010 2.09977 A18 2.11060 0.00001 0.00025 -0.00007 0.00018 2.11078 A19 2.07792 -0.00000 -0.00019 0.00006 -0.00013 2.07778 A20 2.11326 0.00000 0.00029 -0.00015 0.00015 2.11340 A21 2.09199 0.00000 -0.00009 0.00009 -0.00001 2.09198 A22 2.13733 -0.00007 0.00059 -0.00025 0.00034 2.13767 A23 2.07113 0.00001 -0.00007 -0.00010 -0.00017 2.07096 A24 2.07469 0.00006 -0.00051 0.00035 -0.00016 2.07453 A25 1.90434 0.00004 -0.00041 0.00032 -0.00009 1.90425 A26 1.95269 -0.00001 0.00098 -0.00018 0.00081 1.95350 A27 1.96257 -0.00003 -0.00043 -0.00026 -0.00069 1.96188 A28 1.88779 0.00000 0.00077 -0.00006 0.00071 1.88850 A29 1.90009 -0.00000 -0.00079 -0.00003 -0.00082 1.89927 A30 1.85407 0.00001 -0.00011 0.00020 0.00009 1.85416 A31 1.89278 -0.00001 -0.00064 -0.00002 -0.00067 1.89212 A32 1.89903 -0.00000 -0.00197 -0.00009 -0.00206 1.89696 A33 1.98485 0.00002 0.00305 0.00043 0.00348 1.98833 A34 1.88552 0.00000 -0.00206 0.00019 -0.00187 1.88365 A35 1.91014 -0.00002 -0.00002 -0.00034 -0.00036 1.90978 A36 1.88919 -0.00000 0.00138 -0.00018 0.00120 1.89039 D1 -0.22755 0.00082 0.03049 -0.00036 0.03014 -0.19741 D2 3.08395 -0.00068 0.00662 0.00129 0.00790 3.09185 D3 2.92659 0.00077 0.02593 -0.00081 0.02513 2.95171 D4 -0.04510 -0.00073 0.00207 0.00084 0.00289 -0.04221 D5 2.58479 0.00001 -0.03915 -0.00086 -0.04002 2.54478 D6 -1.65147 0.00001 -0.04305 -0.00070 -0.04375 -1.69522 D7 0.45552 0.00003 -0.04069 -0.00070 -0.04140 0.41413 D8 -0.54496 -0.00003 -0.04349 -0.00127 -0.04476 -0.58971 D9 1.50196 -0.00003 -0.04739 -0.00110 -0.04849 1.45348 D10 -2.67422 -0.00002 -0.04503 -0.00111 -0.04614 -2.72036 D11 -0.00000 -0.00270 0.00000 0.00000 0.00000 -0.00000 D12 3.10917 -0.00177 0.00594 -0.00278 0.00316 3.11233 D13 2.97342 -0.00120 0.02373 -0.00175 0.02198 2.99541 D14 -0.20059 -0.00027 0.02967 -0.00453 0.02514 -0.17545 D15 3.09547 0.00059 0.00805 -0.00198 0.00608 3.10155 D16 -0.09804 0.00065 0.01542 -0.00201 0.01342 -0.08462 D17 -0.01184 -0.00039 0.00179 0.00095 0.00274 -0.00910 D18 3.07783 -0.00034 0.00915 0.00092 0.01008 3.08791 D19 -3.10891 -0.00043 -0.00597 0.00117 -0.00478 -3.11369 D20 0.02299 -0.00049 -0.00483 0.00141 -0.00341 0.01958 D21 0.00356 0.00039 -0.00057 -0.00136 -0.00193 0.00164 D22 3.13546 0.00033 0.00057 -0.00112 -0.00055 3.13490 D23 0.00693 0.00017 -0.00103 -0.00009 -0.00113 0.00580 D24 3.13712 0.00010 0.00050 -0.00006 0.00044 3.13756 D25 -3.08776 0.00013 -0.00779 -0.00000 -0.00778 -3.09555 D26 0.04243 0.00007 -0.00625 0.00004 -0.00621 0.03622 D27 -3.02581 -0.00003 -0.01442 -0.00127 -0.01569 -3.04149 D28 -0.93757 -0.00001 -0.01311 -0.00124 -0.01435 -0.95192 D29 1.14739 -0.00004 -0.01286 -0.00128 -0.01414 1.13325 D30 0.06385 0.00002 -0.00703 -0.00132 -0.00834 0.05551 D31 2.15208 0.00003 -0.00572 -0.00128 -0.00700 2.14508 D32 -2.04614 0.00001 -0.00547 -0.00133 -0.00679 -2.05294 D33 0.00678 0.00007 -0.00101 -0.00042 -0.00143 0.00535 D34 3.13965 -0.00003 0.00013 -0.00003 0.00010 3.13974 D35 -3.12325 0.00014 -0.00257 -0.00046 -0.00303 -3.12628 D36 0.00961 0.00003 -0.00143 -0.00007 -0.00150 0.00811 D37 -0.01526 -0.00009 0.00226 0.00006 0.00232 -0.01294 D38 3.13381 -0.00013 0.00100 0.00069 0.00169 3.13550 D39 3.13512 0.00002 0.00112 -0.00034 0.00078 3.13590 D40 0.00100 -0.00002 -0.00014 0.00029 0.00015 0.00115 D41 0.01040 -0.00014 -0.00151 0.00083 -0.00068 0.00972 D42 -3.12147 -0.00008 -0.00265 0.00059 -0.00206 -3.12353 D43 -3.13857 -0.00011 -0.00026 0.00021 -0.00006 -3.13863 D44 0.01274 -0.00004 -0.00141 -0.00003 -0.00144 0.01130 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.072750 0.001800 NO RMS Displacement 0.016756 0.001200 NO Predicted change in Energy=-2.519671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390438 0.331284 0.081250 2 7 0 0.148089 -0.392946 1.125014 3 6 0 1.307709 -0.315345 1.952547 4 6 0 2.343146 0.642212 1.920979 5 6 0 3.351361 0.514753 2.886287 6 6 0 3.380983 -0.488136 3.842911 7 6 0 2.362803 -1.431076 3.853266 8 6 0 1.345930 -1.331423 2.921560 9 1 0 0.541887 -2.060890 2.943195 10 1 0 2.351429 -2.233948 4.580186 11 1 0 4.189544 -0.533907 4.561848 12 1 0 4.153570 1.243489 2.867935 13 6 0 2.499166 1.758094 0.915921 14 1 0 3.448263 2.266590 1.091397 15 1 0 2.496390 1.386554 -0.108149 16 1 0 1.693914 2.486994 0.977214 17 8 0 -0.023521 1.426266 -0.290345 18 6 0 -1.550910 -0.378689 -0.603484 19 1 0 -2.268775 0.371628 -0.929367 20 1 0 -1.172879 -0.890947 -1.492065 21 1 0 -2.054801 -1.113253 0.027526 22 1 0 -0.345772 -1.257302 1.283227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379842 0.000000 3 C 2.608368 1.426727 0.000000 4 C 3.309647 2.554092 1.410689 0.000000 5 C 4.680059 3.766557 2.395297 1.401628 0.000000 6 C 5.389356 4.224646 2.811014 2.459393 1.386288 7 C 4.991428 3.664155 2.443524 2.834192 2.387163 8 C 3.721146 2.354387 1.404585 2.427104 2.726053 9 H 3.844796 2.498579 2.148207 3.405322 3.811866 10 H 5.859921 4.492462 3.416852 3.917110 3.380018 11 H 6.465334 5.307076 3.893738 3.430252 2.147031 12 H 5.407933 4.664716 3.371473 2.129764 1.083943 13 C 3.329005 3.193471 2.606399 1.509860 2.480822 14 H 4.416043 4.238563 3.462650 2.132627 2.509971 15 H 3.079487 3.194030 2.925046 2.166770 3.233830 16 H 3.129594 3.271922 2.992246 2.171501 3.206466 17 O 1.213135 2.311325 3.136232 3.332538 4.723524 18 C 1.523029 2.423738 3.835233 4.751718 6.083503 19 H 2.133336 3.262865 4.644201 5.428398 6.794529 20 H 2.140417 2.973561 4.283689 5.134382 6.450946 21 H 2.204468 2.564381 3.955861 5.099879 6.328468 22 H 1.992573 1.007989 2.017244 3.353381 4.402133 6 7 8 9 10 6 C 0.000000 7 C 1.387780 0.000000 8 C 2.387773 1.382764 0.000000 9 H 3.368013 2.130875 1.085852 0.000000 10 H 2.156714 1.083119 2.139304 2.446248 0.000000 11 H 1.082929 2.154991 3.378271 4.272834 2.503826 12 H 2.132134 3.366158 3.809972 4.895798 4.274586 13 C 3.793471 4.337903 3.859748 4.746095 5.420800 14 H 3.894082 4.741190 4.551373 5.532022 5.799099 15 H 4.461821 4.863095 4.229668 5.001565 5.925330 16 H 4.462042 4.906155 4.299056 5.086796 5.975034 17 O 5.686773 5.570319 4.449335 4.789126 6.539085 18 C 6.641233 6.023893 4.661043 4.448431 6.748383 19 H 7.445375 6.897451 5.549425 5.367840 7.647908 20 H 7.025802 6.431590 5.100834 4.897012 7.148191 21 H 6.670509 5.852566 4.470795 4.017702 6.434092 22 H 4.586099 3.737871 2.356160 2.046751 4.370203 11 12 13 14 15 11 H 0.000000 12 H 2.455559 0.000000 13 C 4.626384 2.610026 0.000000 14 H 4.520654 2.168014 1.090938 0.000000 15 H 5.325768 3.409368 1.089389 1.766193 0.000000 16 H 5.310707 3.342311 1.087880 1.771824 1.741537 17 O 6.718331 5.239870 2.815872 3.829966 2.526801 18 C 7.723831 6.871922 4.824681 5.904393 4.443206 19 H 8.525451 7.511735 5.297229 6.352865 4.940776 20 H 8.095241 7.206697 5.128326 6.164355 4.534950 21 H 7.738706 7.222606 5.456418 6.545142 5.194303 22 H 5.642850 5.386032 4.161875 5.181633 4.123565 16 17 18 19 20 16 H 0.000000 17 O 2.383576 0.000000 18 C 4.608647 2.385128 0.000000 19 H 4.879828 2.561596 1.088350 0.000000 20 H 5.072112 2.852127 1.093110 1.764004 0.000000 21 H 5.283612 3.267461 1.091634 1.779411 1.770978 22 H 4.274776 3.127540 2.404994 3.353643 2.919001 21 22 21 H 0.000000 22 H 2.125633 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2885128 0.7353985 0.5625838 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.1078821607 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.80D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 6.67D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.013844 -0.013545 -0.013514 Rot= 0.999998 0.001709 0.001102 0.000580 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.716009409 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001488705 0.001659710 0.001909759 2 7 0.003322827 -0.003712625 -0.004304226 3 6 -0.003151714 0.003513342 0.004023923 4 6 0.001301512 -0.001449096 -0.001651634 5 6 -0.000011625 0.000015368 -0.000030995 6 6 -0.000009573 -0.000011567 0.000017611 7 6 -0.000000664 -0.000000864 -0.000003276 8 6 0.000004240 -0.000002998 0.000006316 9 1 -0.000005943 0.000000129 -0.000005956 10 1 0.000000415 0.000001908 -0.000000145 11 1 0.000003364 -0.000001641 -0.000001758 12 1 -0.000000583 -0.000004633 0.000001458 13 6 0.000050367 0.000020942 0.000002506 14 1 0.000005581 -0.000006089 0.000009686 15 1 -0.000005061 0.000013772 0.000020893 16 1 0.000021026 -0.000008059 -0.000000839 17 8 -0.000071422 -0.000030810 -0.000011581 18 6 0.000042400 0.000004245 -0.000013949 19 1 -0.000012871 0.000004246 0.000013201 20 1 -0.000008145 -0.000001196 0.000008978 21 1 -0.000003699 0.000003173 0.000004782 22 1 0.000018272 -0.000007256 0.000005249 ------------------------------------------------------------------- Cartesian Forces: Max 0.004304226 RMS 0.001212156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002412111 RMS 0.000358511 Search for a local minimum. Step number 6 out of a maximum of 112 on scan point 41 out of 41 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 DE= -3.65D-06 DEPred=-2.52D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.8660D+00 3.7701D-01 Trust test= 1.45D+00 RLast= 1.26D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00145 0.00319 0.01004 0.01633 Eigenvalues --- 0.01903 0.01933 0.02182 0.02263 0.02296 Eigenvalues --- 0.02327 0.02487 0.02648 0.04305 0.05712 Eigenvalues --- 0.05952 0.06096 0.06482 0.12132 0.12248 Eigenvalues --- 0.13761 0.13879 0.14366 0.14981 0.15406 Eigenvalues --- 0.15655 0.15850 0.15923 0.16362 0.19877 Eigenvalues --- 0.20492 0.21482 0.22293 0.22752 0.23381 Eigenvalues --- 0.24861 0.28540 0.31163 0.32791 0.33073 Eigenvalues --- 0.34133 0.34218 0.34497 0.34674 0.35118 Eigenvalues --- 0.35464 0.35561 0.35628 0.36282 0.37351 Eigenvalues --- 0.40425 0.43064 0.45290 0.46390 0.46812 Eigenvalues --- 0.47995 0.48369 0.80189 0.889531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-5.39897736D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19427 -0.13380 -0.12527 0.06481 Iteration 1 RMS(Cart)= 0.00405593 RMS(Int)= 0.00001265 Iteration 2 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60752 0.00002 -0.00007 -0.00007 -0.00014 2.60738 R2 2.29249 -0.00005 0.00001 -0.00004 -0.00003 2.29247 R3 2.87811 -0.00002 0.00005 -0.00004 0.00001 2.87812 R4 2.69612 0.00004 -0.00000 0.00003 0.00003 2.69615 R5 1.90482 -0.00000 -0.00006 -0.00000 -0.00007 1.90476 R6 2.66582 0.00009 0.00005 0.00002 0.00007 2.66589 R7 2.65428 0.00001 0.00004 0.00001 0.00005 2.65433 R8 2.64869 -0.00001 0.00001 -0.00003 -0.00001 2.64868 R9 2.85322 0.00000 0.00001 0.00004 0.00006 2.85328 R10 2.61970 0.00001 -0.00001 0.00004 0.00003 2.61974 R11 2.04835 -0.00000 -0.00000 -0.00002 -0.00002 2.04834 R12 2.62252 -0.00002 -0.00003 -0.00003 -0.00005 2.62247 R13 2.04644 0.00000 -0.00000 0.00000 0.00000 2.04644 R14 2.61305 -0.00002 -0.00001 -0.00002 -0.00003 2.61302 R15 2.04680 -0.00000 -0.00000 -0.00000 -0.00001 2.04679 R16 2.05196 0.00000 0.00001 0.00001 0.00002 2.05198 R17 2.06157 0.00000 -0.00001 -0.00000 -0.00002 2.06156 R18 2.05865 -0.00002 -0.00006 -0.00008 -0.00014 2.05851 R19 2.05580 -0.00002 0.00007 -0.00004 0.00003 2.05583 R20 2.05668 0.00001 0.00011 0.00001 0.00012 2.05680 R21 2.06568 -0.00001 -0.00006 -0.00004 -0.00009 2.06559 R22 2.06289 0.00000 -0.00006 0.00001 -0.00005 2.06284 A1 2.19865 0.00010 0.00013 0.00021 0.00035 2.19899 A2 1.97446 -0.00006 0.00031 -0.00019 0.00013 1.97459 A3 2.11005 -0.00004 -0.00044 -0.00003 -0.00047 2.10958 A4 2.38535 0.00028 0.00038 0.00039 0.00076 2.38611 A5 1.95798 0.00002 0.00010 -0.00020 -0.00010 1.95788 A6 1.93245 -0.00017 0.00002 -0.00034 -0.00032 1.93213 A7 2.24020 0.00024 0.00023 0.00030 0.00053 2.24073 A8 1.96376 -0.00019 -0.00014 -0.00025 -0.00039 1.96337 A9 2.07888 -0.00003 -0.00007 -0.00004 -0.00011 2.07876 A10 2.03850 -0.00003 -0.00004 -0.00002 -0.00005 2.03845 A11 2.20484 0.00015 0.00019 0.00019 0.00038 2.20522 A12 2.03904 -0.00012 -0.00011 -0.00016 -0.00027 2.03878 A13 2.16085 0.00003 0.00008 0.00004 0.00012 2.16097 A14 2.04829 -0.00001 -0.00005 0.00002 -0.00003 2.04827 A15 2.07400 -0.00002 -0.00003 -0.00006 -0.00009 2.07391 A16 2.07261 -0.00000 -0.00003 -0.00002 -0.00005 2.07256 A17 2.09977 -0.00000 -0.00002 0.00001 -0.00001 2.09977 A18 2.11078 0.00000 0.00005 0.00001 0.00005 2.11083 A19 2.07778 -0.00000 -0.00003 -0.00003 -0.00006 2.07772 A20 2.11340 0.00000 0.00004 0.00000 0.00005 2.11345 A21 2.09198 0.00000 -0.00001 0.00002 0.00001 2.09200 A22 2.13767 0.00003 0.00009 0.00006 0.00015 2.13782 A23 2.07096 -0.00002 -0.00005 -0.00003 -0.00008 2.07088 A24 2.07453 -0.00001 -0.00004 -0.00003 -0.00007 2.07446 A25 1.90425 -0.00002 -0.00003 -0.00005 -0.00009 1.90417 A26 1.95350 0.00001 0.00018 0.00009 0.00028 1.95377 A27 1.96188 0.00001 -0.00013 -0.00005 -0.00019 1.96169 A28 1.88850 0.00001 0.00015 0.00012 0.00027 1.88878 A29 1.89927 0.00000 -0.00018 0.00001 -0.00016 1.89911 A30 1.85416 -0.00001 0.00001 -0.00012 -0.00010 1.85406 A31 1.89212 -0.00000 -0.00015 -0.00001 -0.00016 1.89196 A32 1.89696 0.00001 -0.00052 0.00016 -0.00037 1.89659 A33 1.98833 -0.00001 0.00083 -0.00008 0.00075 1.98908 A34 1.88365 0.00001 -0.00048 0.00012 -0.00036 1.88329 A35 1.90978 -0.00001 -0.00006 -0.00013 -0.00020 1.90958 A36 1.89039 -0.00000 0.00032 -0.00004 0.00028 1.89067 D1 -0.19741 0.00064 0.00625 -0.00079 0.00546 -0.19195 D2 3.09185 -0.00067 0.00139 0.00070 0.00210 3.09395 D3 2.95171 0.00066 0.00527 -0.00033 0.00494 2.95666 D4 -0.04221 -0.00066 0.00041 0.00117 0.00158 -0.04063 D5 2.54478 -0.00002 -0.01033 -0.00057 -0.01090 2.53388 D6 -1.69522 -0.00001 -0.01128 -0.00034 -0.01162 -1.70684 D7 0.41413 -0.00000 -0.01070 -0.00033 -0.01104 0.40309 D8 -0.58971 -0.00000 -0.01126 -0.00013 -0.01139 -0.60111 D9 1.45348 0.00001 -0.01221 0.00010 -0.01211 1.44137 D10 -2.72036 0.00001 -0.01163 0.00011 -0.01153 -2.73189 D11 -0.00000 -0.00241 0.00000 0.00000 0.00000 -0.00000 D12 3.11233 -0.00157 0.00068 0.00052 0.00120 3.11353 D13 2.99541 -0.00110 0.00481 -0.00148 0.00334 2.99874 D14 -0.17545 -0.00026 0.00550 -0.00095 0.00454 -0.17091 D15 3.10155 0.00052 0.00129 0.00032 0.00161 3.10316 D16 -0.08462 0.00053 0.00271 0.00062 0.00333 -0.08129 D17 -0.00910 -0.00037 0.00057 -0.00023 0.00034 -0.00876 D18 3.08791 -0.00036 0.00199 0.00007 0.00206 3.08997 D19 -3.11369 -0.00038 -0.00103 -0.00014 -0.00117 -3.11486 D20 0.01958 -0.00044 -0.00078 -0.00009 -0.00087 0.01871 D21 0.00164 0.00038 -0.00041 0.00033 -0.00007 0.00156 D22 3.13490 0.00032 -0.00016 0.00038 0.00022 3.13513 D23 0.00580 0.00016 -0.00024 -0.00000 -0.00024 0.00556 D24 3.13756 0.00009 0.00006 0.00004 0.00011 3.13767 D25 -3.09555 0.00014 -0.00153 -0.00028 -0.00180 -3.09735 D26 0.03622 0.00008 -0.00122 -0.00024 -0.00146 0.03476 D27 -3.04149 -0.00001 -0.00265 -0.00042 -0.00307 -3.04456 D28 -0.95192 -0.00001 -0.00237 -0.00025 -0.00261 -0.95453 D29 1.13325 0.00000 -0.00232 -0.00037 -0.00268 1.13057 D30 0.05551 0.00001 -0.00123 -0.00012 -0.00135 0.05416 D31 2.14508 0.00001 -0.00095 0.00006 -0.00089 2.14419 D32 -2.05294 0.00002 -0.00090 -0.00006 -0.00096 -2.05390 D33 0.00535 0.00008 -0.00029 0.00014 -0.00015 0.00520 D34 3.13974 -0.00003 0.00000 -0.00003 -0.00003 3.13972 D35 -3.12628 0.00014 -0.00059 0.00010 -0.00050 -3.12678 D36 0.00811 0.00003 -0.00030 -0.00007 -0.00038 0.00774 D37 -0.01294 -0.00009 0.00047 -0.00004 0.00042 -0.01252 D38 3.13550 -0.00013 0.00032 -0.00015 0.00017 3.13567 D39 3.13590 0.00002 0.00018 0.00013 0.00030 3.13620 D40 0.00115 -0.00002 0.00003 0.00002 0.00005 0.00120 D41 0.00972 -0.00014 -0.00013 -0.00019 -0.00032 0.00940 D42 -3.12353 -0.00008 -0.00037 -0.00024 -0.00062 -3.12415 D43 -3.13863 -0.00010 0.00001 -0.00009 -0.00007 -3.13870 D44 0.01130 -0.00004 -0.00023 -0.00014 -0.00037 0.01093 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.018160 0.001800 NO RMS Displacement 0.004055 0.001200 NO Predicted change in Energy=-2.494471D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388530 0.328702 0.077659 2 7 0 0.149494 -0.393380 1.123072 3 6 0 1.308180 -0.314721 1.951839 4 6 0 2.344129 0.642351 1.920651 5 6 0 3.351897 0.514324 2.886342 6 6 0 3.380620 -0.488409 3.843183 7 6 0 2.361753 -1.430568 3.853479 8 6 0 1.345469 -1.330547 2.921191 9 1 0 0.541173 -2.059760 2.942417 10 1 0 2.349495 -2.233228 4.580614 11 1 0 4.188956 -0.534545 4.562350 12 1 0 4.154425 1.242705 2.868372 13 6 0 2.500418 1.759623 0.917134 14 1 0 3.448573 2.269070 1.094880 15 1 0 2.499429 1.389625 -0.107418 16 1 0 1.694231 2.487526 0.978321 17 8 0 -0.018611 1.420807 -0.299341 18 6 0 -1.552684 -0.379782 -0.602368 19 1 0 -2.273788 0.371160 -0.919757 20 1 0 -1.179836 -0.886587 -1.496190 21 1 0 -2.051586 -1.118253 0.028000 22 1 0 -0.346116 -1.256113 1.284423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379768 0.000000 3 C 2.608710 1.426743 0.000000 4 C 3.310955 2.554466 1.410727 0.000000 5 C 4.681234 3.766754 2.395286 1.401623 0.000000 6 C 5.390114 4.224714 2.811113 2.459483 1.386305 7 C 4.991584 3.664011 2.443639 2.834278 2.387121 8 C 3.720959 2.354118 1.404613 2.427082 2.725897 9 H 3.843948 2.498050 2.148187 3.405300 3.811722 10 H 5.859767 4.492176 3.416938 3.917191 3.380001 11 H 6.466145 5.307148 3.893837 3.430312 2.147043 12 H 5.409429 4.665010 3.371457 2.129734 1.083934 13 C 3.331407 3.194476 2.606712 1.509890 2.480639 14 H 4.418498 4.239500 3.462894 2.132582 2.509546 15 H 3.082226 3.196155 2.926500 2.166933 3.233489 16 H 3.132029 3.272122 2.991547 2.171410 3.206544 17 O 1.213120 2.311448 3.136916 3.334202 4.725529 18 C 1.523037 2.423786 3.835720 4.753477 6.084854 19 H 2.133270 3.260363 4.641873 5.428317 6.793764 20 H 2.140115 2.978406 4.290240 5.141088 6.457999 21 H 2.204972 2.563079 3.954092 5.099428 6.327168 22 H 1.992415 1.007954 2.017017 3.353561 4.401806 6 7 8 9 10 6 C 0.000000 7 C 1.387754 0.000000 8 C 2.387698 1.382750 0.000000 9 H 3.367935 2.130829 1.085862 0.000000 10 H 2.156714 1.083115 2.139296 2.446183 0.000000 11 H 1.082930 2.155000 3.378230 4.272796 2.503892 12 H 2.132085 3.366081 3.809809 4.895646 4.274536 13 C 3.793437 4.338049 3.859961 4.746378 5.420952 14 H 3.893774 4.741136 4.551450 5.532192 5.799052 15 H 4.462146 4.864273 4.231244 5.003450 5.926650 16 H 4.461785 4.905464 4.298145 5.085767 5.974228 17 O 5.688618 5.571570 4.449999 4.789228 6.540173 18 C 6.641702 6.023416 4.660334 4.446579 6.747264 19 H 7.442901 6.893348 5.545062 5.361881 7.642752 20 H 7.033150 6.438768 5.107594 4.903003 7.155220 21 H 6.667922 5.848880 4.467170 4.012812 6.429539 22 H 4.585322 3.736715 2.354997 2.045012 4.368747 11 12 13 14 15 11 H 0.000000 12 H 2.455478 0.000000 13 C 4.626226 2.609650 0.000000 14 H 4.520152 2.167239 1.090930 0.000000 15 H 5.325755 3.408214 1.089315 1.766301 0.000000 16 H 5.310539 3.342817 1.087898 1.771729 1.741424 17 O 6.720347 5.242171 2.817821 3.832071 2.525536 18 C 7.724292 6.873834 4.828413 5.908438 4.449202 19 H 8.522961 7.512086 5.300475 6.356590 4.947804 20 H 8.102701 7.213711 5.135253 6.172032 4.543877 21 H 7.735981 7.221939 5.458339 6.547055 5.198031 22 H 5.642016 5.385894 4.163210 5.182905 4.127260 16 17 18 19 20 16 H 0.000000 17 O 2.388334 0.000000 18 C 4.611127 2.384811 0.000000 19 H 4.881279 2.563688 1.088412 0.000000 20 H 5.076229 2.846920 1.093061 1.763783 0.000000 21 H 5.285442 3.269092 1.091607 1.779316 1.771093 22 H 4.274523 3.127534 2.404941 3.349977 2.926337 21 22 21 H 0.000000 22 H 2.122789 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2878712 0.7352658 0.5623416 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.0642495904 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.79D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 6.62D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.002555 -0.002819 -0.003043 Rot= 1.000000 0.000395 0.000230 0.000128 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.716009614 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001443709 0.001614323 0.001854131 2 7 0.003231709 -0.003626804 -0.004167752 3 6 -0.003022241 0.003393315 0.003892596 4 6 0.001237939 -0.001392155 -0.001592637 5 6 -0.000001608 0.000003210 -0.000002988 6 6 -0.000000286 -0.000001204 -0.000000172 7 6 -0.000003113 -0.000001327 -0.000003105 8 6 0.000002596 -0.000003059 0.000008011 9 1 -0.000000645 0.000000509 0.000000624 10 1 -0.000000092 0.000000409 0.000001295 11 1 -0.000000166 -0.000000063 -0.000000151 12 1 0.000001216 -0.000001407 0.000000801 13 6 -0.000007254 -0.000004446 -0.000003737 14 1 -0.000000471 0.000000342 -0.000001221 15 1 -0.000002357 -0.000003792 -0.000004276 16 1 -0.000000150 -0.000000013 -0.000000424 17 8 0.000005083 0.000012381 0.000012935 18 6 0.000019191 0.000005140 -0.000012192 19 1 -0.000007250 0.000001893 0.000004215 20 1 -0.000005372 -0.000000121 0.000002865 21 1 -0.000002003 0.000001783 0.000004653 22 1 -0.000001017 0.000001087 0.000006528 ------------------------------------------------------------------- Cartesian Forces: Max 0.004167752 RMS 0.001173606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002325786 RMS 0.000342479 Search for a local minimum. Step number 7 out of a maximum of 112 on scan point 41 out of 41 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 DE= -2.05D-07 DEPred=-2.49D-07 R= 8.22D-01 Trust test= 8.22D-01 RLast= 3.06D-02 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00147 0.00327 0.01029 0.01623 Eigenvalues --- 0.01890 0.01934 0.02182 0.02262 0.02295 Eigenvalues --- 0.02323 0.02483 0.02649 0.04302 0.05702 Eigenvalues --- 0.05937 0.06082 0.06465 0.12129 0.12231 Eigenvalues --- 0.13760 0.13875 0.14377 0.14973 0.15396 Eigenvalues --- 0.15650 0.15848 0.15922 0.16359 0.19887 Eigenvalues --- 0.20422 0.21478 0.22281 0.22710 0.23364 Eigenvalues --- 0.24765 0.28571 0.31224 0.32753 0.33050 Eigenvalues --- 0.34128 0.34211 0.34485 0.34670 0.35093 Eigenvalues --- 0.35466 0.35561 0.35628 0.36283 0.37322 Eigenvalues --- 0.40536 0.43078 0.45454 0.46384 0.46802 Eigenvalues --- 0.47991 0.48377 0.86884 0.971231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-7.56613655D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22732 -0.15373 -0.11249 0.00351 0.03539 Iteration 1 RMS(Cart)= 0.00134979 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60738 -0.00000 -0.00001 0.00001 0.00000 2.60739 R2 2.29247 0.00001 0.00001 0.00000 0.00001 2.29248 R3 2.87812 -0.00001 -0.00002 -0.00003 -0.00005 2.87808 R4 2.69615 -0.00002 -0.00003 -0.00001 -0.00004 2.69612 R5 1.90476 0.00000 -0.00001 0.00001 -0.00001 1.90475 R6 2.66589 -0.00002 0.00002 -0.00002 -0.00001 2.66588 R7 2.65433 -0.00000 0.00002 -0.00002 0.00000 2.65434 R8 2.64868 -0.00000 -0.00001 -0.00001 -0.00002 2.64867 R9 2.85328 -0.00000 0.00000 -0.00001 -0.00001 2.85327 R10 2.61974 0.00001 -0.00000 0.00001 0.00000 2.61974 R11 2.04834 0.00000 -0.00000 0.00000 0.00000 2.04834 R12 2.62247 0.00001 0.00000 0.00000 0.00001 2.62248 R13 2.04644 -0.00000 0.00000 -0.00000 0.00000 2.04644 R14 2.61302 -0.00000 -0.00001 0.00001 -0.00000 2.61302 R15 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R16 2.05198 -0.00000 0.00000 -0.00000 0.00000 2.05198 R17 2.06156 -0.00000 -0.00001 0.00001 -0.00000 2.06156 R18 2.05851 0.00000 -0.00002 0.00002 0.00000 2.05851 R19 2.05583 0.00000 0.00004 -0.00004 0.00000 2.05583 R20 2.05680 0.00000 0.00005 0.00001 0.00005 2.05685 R21 2.06559 -0.00000 -0.00003 -0.00001 -0.00004 2.06555 R22 2.06284 0.00000 -0.00002 0.00001 -0.00001 2.06283 A1 2.19899 -0.00002 -0.00007 -0.00000 -0.00007 2.19892 A2 1.97459 0.00001 0.00018 -0.00002 0.00016 1.97475 A3 2.10958 0.00001 -0.00012 0.00002 -0.00010 2.10949 A4 2.38611 0.00000 0.00001 -0.00014 -0.00011 2.38600 A5 1.95788 0.00014 0.00001 0.00007 0.00010 1.95798 A6 1.93213 -0.00001 -0.00005 0.00006 0.00004 1.93217 A7 2.24073 -0.00005 0.00005 -0.00012 -0.00007 2.24066 A8 1.96337 0.00004 -0.00003 0.00008 0.00005 1.96342 A9 2.07876 0.00003 -0.00003 0.00004 0.00001 2.07878 A10 2.03845 -0.00001 0.00001 0.00000 0.00001 2.03846 A11 2.20522 -0.00002 -0.00001 -0.00005 -0.00006 2.20517 A12 2.03878 0.00003 -0.00001 0.00005 0.00004 2.03882 A13 2.16097 -0.00001 0.00001 -0.00003 -0.00002 2.16095 A14 2.04827 0.00001 -0.00000 0.00002 0.00002 2.04829 A15 2.07391 0.00000 -0.00001 0.00001 -0.00000 2.07391 A16 2.07256 0.00000 -0.00000 0.00002 0.00001 2.07257 A17 2.09977 -0.00000 -0.00001 0.00000 -0.00001 2.09976 A18 2.11083 -0.00000 0.00001 -0.00002 -0.00001 2.11083 A19 2.07772 -0.00000 -0.00000 0.00001 0.00000 2.07773 A20 2.11345 -0.00000 0.00000 -0.00002 -0.00001 2.11343 A21 2.09200 0.00000 0.00000 0.00001 0.00001 2.09200 A22 2.13782 -0.00002 0.00002 -0.00004 -0.00002 2.13780 A23 2.07088 0.00001 -0.00004 0.00005 0.00000 2.07088 A24 2.07446 0.00001 0.00002 -0.00001 0.00002 2.07448 A25 1.90417 0.00000 -0.00000 0.00001 0.00001 1.90417 A26 1.95377 -0.00000 0.00004 -0.00005 -0.00001 1.95376 A27 1.96169 -0.00000 -0.00005 0.00004 -0.00001 1.96169 A28 1.88878 0.00000 0.00004 -0.00002 0.00003 1.88881 A29 1.89911 -0.00000 -0.00003 0.00002 -0.00001 1.89910 A30 1.85406 0.00000 -0.00001 -0.00000 -0.00001 1.85405 A31 1.89196 0.00000 -0.00003 0.00002 -0.00001 1.89195 A32 1.89659 0.00001 -0.00016 0.00009 -0.00007 1.89653 A33 1.98908 -0.00001 0.00026 -0.00009 0.00017 1.98926 A34 1.88329 0.00000 -0.00013 0.00003 -0.00010 1.88319 A35 1.90958 -0.00000 -0.00006 -0.00004 -0.00009 1.90949 A36 1.89067 -0.00000 0.00009 -0.00001 0.00008 1.89075 D1 -0.19195 0.00063 0.00043 -0.00032 0.00010 -0.19185 D2 3.09395 -0.00065 0.00013 -0.00028 -0.00015 3.09380 D3 2.95666 0.00064 0.00045 -0.00011 0.00034 2.95700 D4 -0.04063 -0.00064 0.00016 -0.00007 0.00009 -0.04054 D5 2.53388 -0.00001 -0.00397 -0.00021 -0.00418 2.52970 D6 -1.70684 -0.00000 -0.00422 -0.00011 -0.00434 -1.71117 D7 0.40309 -0.00000 -0.00405 -0.00012 -0.00417 0.39892 D8 -0.60111 -0.00000 -0.00394 -0.00001 -0.00395 -0.60506 D9 1.44137 0.00000 -0.00420 0.00009 -0.00411 1.43726 D10 -2.73189 0.00001 -0.00402 0.00008 -0.00394 -2.73583 D11 -0.00000 -0.00233 0.00000 0.00000 0.00000 -0.00000 D12 3.11353 -0.00152 -0.00009 0.00005 -0.00004 3.11349 D13 2.99874 -0.00105 0.00030 -0.00004 0.00026 2.99900 D14 -0.17091 -0.00024 0.00021 0.00001 0.00022 -0.17069 D15 3.10316 0.00050 0.00002 -0.00001 0.00001 3.10317 D16 -0.08129 0.00051 0.00010 -0.00013 -0.00003 -0.08133 D17 -0.00876 -0.00036 0.00012 -0.00007 0.00005 -0.00871 D18 3.08997 -0.00034 0.00020 -0.00018 0.00001 3.08998 D19 -3.11486 -0.00036 -0.00005 0.00004 -0.00001 -3.11487 D20 0.01871 -0.00042 -0.00004 0.00004 0.00001 0.01871 D21 0.00156 0.00036 -0.00013 0.00008 -0.00005 0.00151 D22 3.13513 0.00030 -0.00012 0.00009 -0.00003 3.13509 D23 0.00556 0.00015 -0.00004 0.00001 -0.00002 0.00554 D24 3.13767 0.00009 -0.00003 -0.00000 -0.00003 3.13764 D25 -3.09735 0.00014 -0.00011 0.00012 0.00001 -3.09734 D26 0.03476 0.00008 -0.00009 0.00010 0.00001 0.03477 D27 -3.04456 -0.00001 0.00027 -0.00008 0.00019 -3.04437 D28 -0.95453 -0.00001 0.00035 -0.00013 0.00022 -0.95431 D29 1.13057 -0.00001 0.00033 -0.00014 0.00020 1.13076 D30 0.05416 0.00001 0.00035 -0.00020 0.00015 0.05431 D31 2.14419 0.00001 0.00043 -0.00024 0.00019 2.14437 D32 -2.05390 0.00001 0.00041 -0.00025 0.00016 -2.05374 D33 0.00520 0.00007 -0.00003 0.00003 -0.00001 0.00519 D34 3.13972 -0.00003 -0.00003 0.00003 -0.00001 3.13971 D35 -3.12678 0.00013 -0.00005 0.00004 -0.00000 -3.12678 D36 0.00774 0.00003 -0.00005 0.00004 -0.00000 0.00773 D37 -0.01252 -0.00008 0.00003 -0.00001 0.00001 -0.01251 D38 3.13567 -0.00012 0.00004 -0.00002 0.00002 3.13569 D39 3.13620 0.00002 0.00003 -0.00002 0.00001 3.13621 D40 0.00120 -0.00002 0.00004 -0.00002 0.00002 0.00122 D41 0.00940 -0.00014 0.00006 -0.00004 0.00002 0.00942 D42 -3.12415 -0.00007 0.00005 -0.00004 0.00000 -3.12415 D43 -3.13870 -0.00010 0.00004 -0.00004 0.00001 -3.13870 D44 0.01093 -0.00004 0.00003 -0.00004 -0.00001 0.01092 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006838 0.001800 NO RMS Displacement 0.001350 0.001200 NO Predicted change in Energy=-8.172562D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388175 0.328416 0.077490 2 7 0 0.149605 -0.393621 1.123060 3 6 0 1.308195 -0.314870 1.951919 4 6 0 2.344131 0.642208 1.920620 5 6 0 3.351845 0.514382 2.886382 6 6 0 3.380500 -0.488167 3.843421 7 6 0 2.361625 -1.430321 3.853855 8 6 0 1.345395 -1.330493 2.921491 9 1 0 0.541085 -2.059691 2.942813 10 1 0 2.349327 -2.232818 4.581169 11 1 0 4.188798 -0.534168 4.562640 12 1 0 4.154381 1.242752 2.868318 13 6 0 2.500418 1.759245 0.916847 14 1 0 3.448627 2.268662 1.094390 15 1 0 2.499273 1.389016 -0.107624 16 1 0 1.694294 2.487225 0.977958 17 8 0 -0.017958 1.420410 -0.299561 18 6 0 -1.552601 -0.379600 -0.602503 19 1 0 -2.275365 0.371326 -0.916231 20 1 0 -1.180705 -0.882968 -1.498634 21 1 0 -2.049404 -1.120729 0.026394 22 1 0 -0.346200 -1.256194 1.284641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379769 0.000000 3 C 2.608635 1.426724 0.000000 4 C 3.310754 2.554406 1.410724 0.000000 5 C 4.681048 3.766711 2.395284 1.401614 0.000000 6 C 5.389987 4.224687 2.811095 2.459465 1.386307 7 C 4.991542 3.664017 2.443626 2.834269 2.387134 8 C 3.720966 2.354145 1.404615 2.427090 2.725920 9 H 3.844042 2.498109 2.148192 3.405306 3.811746 10 H 5.859775 4.492209 3.416933 3.917183 3.380008 11 H 6.466012 5.307122 3.893819 3.430295 2.147042 12 H 5.409210 4.664963 3.371461 2.129740 1.083935 13 C 3.331030 3.194320 2.606669 1.509887 2.480662 14 H 4.418109 4.239354 3.462866 2.132585 2.509602 15 H 3.081638 3.195828 2.926365 2.166925 3.233564 16 H 3.131769 3.272062 2.991556 2.171403 3.206504 17 O 1.213128 2.311415 3.136725 3.333807 4.725113 18 C 1.523012 2.423896 3.835807 4.753395 6.084827 19 H 2.133262 3.259499 4.641018 5.427785 6.793072 20 H 2.140029 2.980347 4.292282 5.142172 6.459487 21 H 2.205066 2.562617 3.953547 5.098941 6.326659 22 H 1.992477 1.007950 2.017021 3.353548 4.401823 6 7 8 9 10 6 C 0.000000 7 C 1.387757 0.000000 8 C 2.387702 1.382748 0.000000 9 H 3.367946 2.130838 1.085863 0.000000 10 H 2.156710 1.083115 2.139299 2.446205 0.000000 11 H 1.082930 2.155000 3.378231 4.272805 2.503879 12 H 2.132088 3.366093 3.809833 4.895670 4.274537 13 C 3.793447 4.338043 3.859943 4.746346 5.420946 14 H 3.893831 4.741171 4.551461 5.532188 5.799087 15 H 4.462189 4.864250 4.231158 5.003323 5.926630 16 H 4.461740 4.905434 4.298142 5.085764 5.974195 17 O 5.688276 5.571352 4.449874 4.789220 6.540004 18 C 6.641800 6.023646 4.660592 4.446965 6.747586 19 H 7.441896 6.892121 5.543844 5.360453 7.641384 20 H 7.035482 6.441805 5.110672 4.906699 7.158717 21 H 6.667360 5.848290 4.466571 4.012205 6.428962 22 H 4.585358 3.736777 2.355057 2.045096 4.368839 11 12 13 14 15 11 H 0.000000 12 H 2.455475 0.000000 13 C 4.626249 2.609713 0.000000 14 H 4.520229 2.167349 1.090930 0.000000 15 H 5.325833 3.408373 1.089317 1.766320 0.000000 16 H 5.310491 3.342785 1.087899 1.771726 1.741420 17 O 6.719983 5.241702 2.817210 3.831428 2.524733 18 C 7.724394 6.873738 4.828048 5.908047 4.448662 19 H 8.521933 7.511580 5.300433 6.356616 4.948404 20 H 8.105077 7.214715 5.134833 6.171488 4.543023 21 H 7.735422 7.221464 5.457842 6.546521 5.196850 22 H 5.642057 5.385907 4.163097 5.182810 4.127015 16 17 18 19 20 16 H 0.000000 17 O 2.387877 0.000000 18 C 4.610734 2.384731 0.000000 19 H 4.880898 2.564517 1.088440 0.000000 20 H 5.075168 2.845226 1.093040 1.763725 0.000000 21 H 5.285649 3.269619 1.091603 1.779277 1.771123 22 H 4.274442 3.127563 2.405231 3.348781 2.929560 21 22 21 H 0.000000 22 H 2.121896 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2880698 0.7352834 0.5623597 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.0721292467 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.79D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 6.62D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= 0.000292 -0.000329 -0.000109 Rot= 1.000000 0.000055 0.000027 0.000026 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.716009630 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001440986 0.001627037 0.001872308 2 7 0.003222116 -0.003632168 -0.004176451 3 6 -0.003016625 0.003398003 0.003902034 4 6 0.001237027 -0.001394105 -0.001598596 5 6 -0.000000503 0.000001530 -0.000000222 6 6 -0.000001316 -0.000002331 0.000000323 7 6 0.000001111 0.000000874 0.000000635 8 6 -0.000000919 -0.000000284 -0.000000152 9 1 0.000000088 0.000000156 0.000000513 10 1 -0.000000574 -0.000000031 0.000000639 11 1 -0.000000387 -0.000000352 0.000000202 12 1 0.000000415 -0.000001056 -0.000000098 13 6 0.000005754 0.000000845 -0.000002515 14 1 0.000002535 -0.000000822 0.000000051 15 1 0.000002257 0.000000537 0.000001949 16 1 0.000005447 -0.000001171 0.000000753 17 8 -0.000014313 0.000000411 -0.000002159 18 6 0.000001715 0.000000959 -0.000000581 19 1 -0.000000637 0.000000335 0.000000356 20 1 -0.000000796 0.000000126 0.000000905 21 1 -0.000001144 0.000000104 0.000000294 22 1 -0.000000262 0.000001402 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.004176451 RMS 0.001175176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002329872 RMS 0.000343032 Search for a local minimum. Step number 8 out of a maximum of 112 on scan point 41 out of 41 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 DE= -1.57D-08 DEPred=-8.17D-09 R= 1.93D+00 Trust test= 1.93D+00 RLast= 1.01D-02 DXMaxT set to 1.70D+00 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00133 0.00320 0.01027 0.01630 Eigenvalues --- 0.01877 0.01932 0.02181 0.02261 0.02289 Eigenvalues --- 0.02332 0.02478 0.02650 0.04229 0.05648 Eigenvalues --- 0.05932 0.06087 0.06436 0.12130 0.12325 Eigenvalues --- 0.13749 0.13865 0.14402 0.14969 0.15381 Eigenvalues --- 0.15644 0.15833 0.15922 0.16361 0.19877 Eigenvalues --- 0.20387 0.21474 0.22285 0.22693 0.23301 Eigenvalues --- 0.24774 0.28587 0.31250 0.32754 0.33041 Eigenvalues --- 0.34129 0.34163 0.34478 0.34671 0.35078 Eigenvalues --- 0.35472 0.35561 0.35628 0.36290 0.37448 Eigenvalues --- 0.40493 0.43091 0.45356 0.46376 0.46813 Eigenvalues --- 0.47988 0.48369 0.87148 0.972001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-5.30371111D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.36884 -0.40734 -0.02865 0.06715 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00105074 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60739 0.00000 0.00004 -0.00001 0.00003 2.60741 R2 2.29248 -0.00000 -0.00000 0.00000 0.00000 2.29248 R3 2.87808 0.00000 -0.00003 0.00002 -0.00001 2.87806 R4 2.69612 0.00002 -0.00002 0.00003 0.00001 2.69613 R5 1.90475 -0.00000 0.00002 -0.00000 0.00001 1.90476 R6 2.66588 0.00001 -0.00002 0.00000 -0.00001 2.66587 R7 2.65434 -0.00000 -0.00001 0.00001 0.00000 2.65434 R8 2.64867 0.00000 -0.00001 0.00001 -0.00000 2.64867 R9 2.85327 0.00000 -0.00001 0.00001 0.00000 2.85327 R10 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R11 2.04834 -0.00000 0.00000 -0.00000 0.00000 2.04834 R12 2.62248 -0.00000 0.00001 -0.00001 0.00001 2.62249 R13 2.04644 -0.00000 -0.00000 0.00000 0.00000 2.04644 R14 2.61302 -0.00000 -0.00000 0.00000 0.00000 2.61302 R15 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R16 2.05198 -0.00000 -0.00000 -0.00000 -0.00000 2.05198 R17 2.06156 0.00000 0.00001 -0.00000 0.00000 2.06156 R18 2.05851 -0.00000 0.00002 -0.00001 0.00002 2.05853 R19 2.05583 -0.00000 -0.00002 0.00002 -0.00000 2.05583 R20 2.05685 0.00000 -0.00001 -0.00000 -0.00002 2.05684 R21 2.06555 -0.00000 0.00000 0.00000 0.00001 2.06555 R22 2.06283 0.00000 0.00001 -0.00000 0.00001 2.06284 A1 2.19892 0.00002 -0.00008 0.00002 -0.00006 2.19887 A2 1.97475 -0.00001 -0.00003 0.00000 -0.00003 1.97472 A3 2.10949 -0.00001 0.00010 -0.00002 0.00008 2.10957 A4 2.38600 0.00007 -0.00015 0.00004 -0.00010 2.38590 A5 1.95798 0.00010 0.00001 -0.00004 -0.00002 1.95796 A6 1.93217 -0.00005 -0.00003 -0.00000 -0.00003 1.93214 A7 2.24066 0.00003 -0.00009 0.00003 -0.00006 2.24060 A8 1.96342 -0.00002 0.00006 -0.00002 0.00004 1.96346 A9 2.07878 0.00001 0.00003 -0.00001 0.00001 2.07879 A10 2.03846 -0.00001 0.00001 -0.00000 0.00001 2.03847 A11 2.20517 0.00003 -0.00008 0.00002 -0.00006 2.20511 A12 2.03882 -0.00002 0.00004 -0.00002 0.00003 2.03885 A13 2.16095 0.00000 -0.00003 0.00001 -0.00002 2.16093 A14 2.04829 -0.00000 0.00001 -0.00000 0.00001 2.04830 A15 2.07391 -0.00000 0.00002 -0.00001 0.00001 2.07392 A16 2.07257 0.00000 0.00001 -0.00000 0.00001 2.07258 A17 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A18 2.11083 -0.00000 -0.00002 0.00001 -0.00001 2.11082 A19 2.07773 -0.00000 0.00001 -0.00000 0.00001 2.07774 A20 2.11343 0.00000 -0.00002 0.00001 -0.00001 2.11342 A21 2.09200 0.00000 0.00000 -0.00000 0.00000 2.09201 A22 2.13780 -0.00000 -0.00004 0.00001 -0.00002 2.13778 A23 2.07088 0.00000 0.00002 -0.00001 0.00000 2.07089 A24 2.07448 0.00000 0.00002 -0.00000 0.00002 2.07449 A25 1.90417 -0.00000 0.00001 -0.00000 0.00001 1.90418 A26 1.95376 0.00000 -0.00007 0.00002 -0.00005 1.95371 A27 1.96169 0.00000 0.00005 -0.00001 0.00004 1.96173 A28 1.88881 -0.00000 -0.00005 -0.00001 -0.00006 1.88875 A29 1.89910 -0.00000 0.00006 -0.00002 0.00004 1.89914 A30 1.85405 0.00000 -0.00001 0.00003 0.00002 1.85407 A31 1.89195 0.00000 0.00005 -0.00000 0.00005 1.89199 A32 1.89653 0.00000 0.00013 -0.00004 0.00009 1.89662 A33 1.98926 0.00000 -0.00020 0.00005 -0.00015 1.98911 A34 1.88319 -0.00000 0.00010 -0.00001 0.00009 1.88328 A35 1.90949 -0.00000 -0.00000 0.00001 0.00000 1.90949 A36 1.89075 -0.00000 -0.00006 -0.00000 -0.00006 1.89068 D1 -0.19185 0.00063 -0.00220 0.00011 -0.00208 -0.19393 D2 3.09380 -0.00065 -0.00067 0.00011 -0.00056 3.09324 D3 2.95700 0.00064 -0.00175 0.00003 -0.00172 2.95528 D4 -0.04054 -0.00064 -0.00022 0.00003 -0.00019 -0.04074 D5 2.52970 -0.00000 0.00157 0.00006 0.00163 2.53133 D6 -1.71117 -0.00000 0.00179 0.00003 0.00181 -1.70936 D7 0.39892 -0.00000 0.00167 0.00003 0.00169 0.40062 D8 -0.60506 0.00000 0.00199 -0.00001 0.00198 -0.60308 D9 1.43726 0.00000 0.00221 -0.00005 0.00216 1.43941 D10 -2.73583 0.00000 0.00209 -0.00005 0.00204 -2.73379 D11 -0.00000 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 D12 3.11349 -0.00152 -0.00027 -0.00010 -0.00037 3.11312 D13 2.99900 -0.00105 -0.00151 0.00000 -0.00151 2.99749 D14 -0.17069 -0.00025 -0.00178 -0.00010 -0.00188 -0.17257 D15 3.10317 0.00049 -0.00047 -0.00007 -0.00054 3.10263 D16 -0.08133 0.00051 -0.00104 -0.00004 -0.00108 -0.08241 D17 -0.00871 -0.00036 -0.00018 0.00004 -0.00014 -0.00885 D18 3.08998 -0.00035 -0.00075 0.00006 -0.00069 3.08929 D19 -3.11487 -0.00036 0.00036 0.00003 0.00040 -3.11447 D20 0.01871 -0.00042 0.00026 0.00003 0.00029 0.01901 D21 0.00151 0.00037 0.00011 -0.00006 0.00006 0.00157 D22 3.13509 0.00031 0.00002 -0.00006 -0.00004 3.13505 D23 0.00554 0.00015 0.00008 -0.00000 0.00007 0.00561 D24 3.13764 0.00009 -0.00004 -0.00000 -0.00004 3.13760 D25 -3.09734 0.00014 0.00060 -0.00003 0.00057 -3.09677 D26 0.03477 0.00008 0.00048 -0.00003 0.00045 0.03522 D27 -3.04437 -0.00001 0.00124 0.00003 0.00127 -3.04310 D28 -0.95431 -0.00001 0.00115 0.00002 0.00117 -0.95314 D29 1.13076 -0.00000 0.00113 0.00006 0.00119 1.13195 D30 0.05431 0.00001 0.00067 0.00006 0.00072 0.05503 D31 2.14437 0.00001 0.00057 0.00005 0.00062 2.14500 D32 -2.05374 0.00001 0.00055 0.00009 0.00064 -2.05310 D33 0.00519 0.00007 0.00010 -0.00002 0.00008 0.00527 D34 3.13971 -0.00003 -0.00001 -0.00000 -0.00001 3.13970 D35 -3.12678 0.00013 0.00022 -0.00002 0.00020 -3.12658 D36 0.00773 0.00003 0.00011 -0.00000 0.00011 0.00785 D37 -0.01251 -0.00008 -0.00017 0.00000 -0.00016 -0.01267 D38 3.13569 -0.00012 -0.00011 0.00003 -0.00008 3.13561 D39 3.13621 0.00002 -0.00006 -0.00002 -0.00008 3.13613 D40 0.00122 -0.00002 -0.00000 0.00001 0.00000 0.00123 D41 0.00942 -0.00014 0.00006 0.00003 0.00010 0.00951 D42 -3.12415 -0.00008 0.00016 0.00004 0.00020 -3.12395 D43 -3.13870 -0.00010 0.00001 0.00001 0.00002 -3.13868 D44 0.01092 -0.00004 0.00011 0.00001 0.00012 0.01105 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005169 0.001800 NO RMS Displacement 0.001051 0.001200 YES Predicted change in Energy=-2.201520D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388944 0.329202 0.078553 2 7 0 0.149122 -0.393320 1.123660 3 6 0 1.308037 -0.314891 1.952106 4 6 0 2.343936 0.642213 1.920691 5 6 0 3.351714 0.514491 2.886400 6 6 0 3.380488 -0.488052 3.843439 7 6 0 2.361740 -1.430350 3.853868 8 6 0 1.345397 -1.330562 2.921622 9 1 0 0.541088 -2.059754 2.943051 10 1 0 2.349596 -2.232888 4.581140 11 1 0 4.188824 -0.533993 4.562619 12 1 0 4.154248 1.242862 2.868220 13 6 0 2.500417 1.758767 0.916410 14 1 0 3.449132 2.267528 1.093136 15 1 0 2.498408 1.388102 -0.107910 16 1 0 1.694869 2.487366 0.977700 17 8 0 -0.020022 1.422211 -0.296826 18 6 0 -1.552110 -0.379521 -0.602843 19 1 0 -2.274863 0.370941 -0.917674 20 1 0 -1.178833 -0.883051 -1.498314 21 1 0 -2.049305 -1.120714 0.025682 22 1 0 -0.345852 -1.256587 1.284123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379783 0.000000 3 C 2.608602 1.426730 0.000000 4 C 3.310601 2.554368 1.410717 0.000000 5 C 4.680903 3.766692 2.395286 1.401614 0.000000 6 C 5.389888 4.224677 2.811081 2.459451 1.386307 7 C 4.991522 3.664034 2.443611 2.834256 2.387143 8 C 3.720994 2.354180 1.404615 2.427094 2.725944 9 H 3.844141 2.498164 2.148192 3.405306 3.811767 10 H 5.859795 4.492245 3.416925 3.917171 3.380011 11 H 6.465904 5.307111 3.893805 3.430285 2.147041 12 H 5.409031 4.664935 3.371465 2.129747 1.083935 13 C 3.330776 3.194217 2.606625 1.509887 2.480683 14 H 4.417841 4.239235 3.462803 2.132594 2.509666 15 H 3.081045 3.195211 2.925890 2.166895 3.233762 16 H 3.131838 3.272459 2.991947 2.171430 3.206322 17 O 1.213129 2.311395 3.136712 3.333778 4.724985 18 C 1.523005 2.423880 3.835673 4.753035 6.084535 19 H 2.133284 3.259884 4.641463 5.428002 6.793375 20 H 2.140091 2.979605 4.291005 5.140615 6.457917 21 H 2.204960 2.562760 3.953758 5.098974 6.326816 22 H 1.992482 1.007957 2.017014 3.353449 4.401818 6 7 8 9 10 6 C 0.000000 7 C 1.387761 0.000000 8 C 2.387711 1.382748 0.000000 9 H 3.367958 2.130847 1.085861 0.000000 10 H 2.156709 1.083116 2.139301 2.446224 0.000000 11 H 1.082930 2.154999 3.378235 4.272813 2.503866 12 H 2.132093 3.366103 3.809857 4.895692 4.274541 13 C 3.793444 4.338013 3.859909 4.746298 5.420913 14 H 3.893855 4.741136 4.551408 5.532114 5.799043 15 H 4.462194 4.863952 4.230678 5.002717 5.926289 16 H 4.461713 4.905665 4.298550 5.086267 5.974466 17 O 5.688090 5.571190 4.449780 4.789127 6.539831 18 C 6.641666 6.023681 4.660674 4.447249 6.747738 19 H 7.442383 6.892775 5.544510 5.361256 7.642153 20 H 7.034043 6.440578 5.109583 4.905964 7.157628 21 H 6.667697 5.848777 4.467047 4.012851 6.429577 22 H 4.585450 3.736955 2.355249 2.045430 4.369088 11 12 13 14 15 11 H 0.000000 12 H 2.455483 0.000000 13 C 4.626263 2.609766 0.000000 14 H 4.520285 2.167499 1.090931 0.000000 15 H 5.325955 3.408849 1.089325 1.766289 0.000000 16 H 5.310373 3.342365 1.087897 1.771749 1.741437 17 O 6.719772 5.241585 2.817414 3.831656 2.525736 18 C 7.724260 6.873349 4.827358 5.907253 4.447038 19 H 8.522428 7.511772 5.300304 6.356455 4.947166 20 H 8.103610 7.213035 5.132930 6.169264 4.540205 21 H 7.735780 7.221536 5.457543 6.546178 5.195546 22 H 5.642160 5.385862 4.162790 5.182449 4.125767 16 17 18 19 20 16 H 0.000000 17 O 2.387430 0.000000 18 C 4.610860 2.384781 0.000000 19 H 4.881646 2.564162 1.088432 0.000000 20 H 5.074299 2.846164 1.093044 1.763780 0.000000 21 H 5.286153 3.269322 1.091610 1.779279 1.771092 22 H 4.274999 3.127543 2.405191 3.349305 2.928368 21 22 21 H 0.000000 22 H 2.122236 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2881047 0.7352820 0.5624052 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.0753235211 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.79D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 6.64D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000926 0.000891 0.000956 Rot= 1.000000 -0.000108 -0.000074 -0.000034 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(RB3LYP) = -479.716009659 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001465360 0.001648940 0.001897168 2 7 0.003268163 -0.003676717 -0.004222933 3 6 -0.003057228 0.003438321 0.003949034 4 6 0.001254633 -0.001410104 -0.001621596 5 6 -0.000000229 -0.000000335 -0.000000063 6 6 -0.000000701 -0.000000706 0.000000057 7 6 0.000000144 0.000000001 0.000000290 8 6 -0.000000507 0.000000838 -0.000000621 9 1 -0.000000726 0.000000463 0.000000290 10 1 -0.000000698 0.000000105 0.000000179 11 1 -0.000000053 -0.000000345 0.000000028 12 1 0.000000346 -0.000000669 -0.000000255 13 6 0.000001664 0.000000844 0.000002013 14 1 0.000001306 -0.000001203 -0.000000364 15 1 0.000000432 -0.000000740 -0.000000487 16 1 0.000002068 -0.000001233 -0.000000674 17 8 -0.000002435 -0.000000151 -0.000001602 18 6 -0.000001155 0.000000332 0.000002417 19 1 0.000001090 0.000000458 -0.000000611 20 1 0.000000206 0.000000257 -0.000000422 21 1 -0.000000536 0.000000315 -0.000000860 22 1 -0.000000424 0.000001331 -0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.004222933 RMS 0.001189942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002354404 RMS 0.000346565 Search for a local minimum. Step number 9 out of a maximum of 112 on scan point 41 out of 41 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 DE= -2.87D-08 DEPred=-2.20D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.62D-03 DXMaxT set to 1.70D+00 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00113 0.00302 0.01033 0.01636 Eigenvalues --- 0.01873 0.01933 0.02183 0.02265 0.02294 Eigenvalues --- 0.02339 0.02478 0.02656 0.04277 0.05670 Eigenvalues --- 0.05940 0.06091 0.06454 0.12130 0.12353 Eigenvalues --- 0.13752 0.13868 0.14437 0.14970 0.15359 Eigenvalues --- 0.15645 0.15836 0.15924 0.16362 0.19905 Eigenvalues --- 0.20380 0.21473 0.22284 0.22691 0.23290 Eigenvalues --- 0.24759 0.28566 0.31256 0.32707 0.33035 Eigenvalues --- 0.34135 0.34170 0.34469 0.34671 0.35069 Eigenvalues --- 0.35473 0.35562 0.35628 0.36291 0.37477 Eigenvalues --- 0.40534 0.43054 0.45439 0.46356 0.46814 Eigenvalues --- 0.47989 0.48433 0.86684 0.948201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.27971896D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.42118 -0.54174 0.12056 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051579 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60741 -0.00000 0.00001 -0.00000 0.00001 2.60742 R2 2.29248 -0.00000 -0.00000 0.00000 0.00000 2.29248 R3 2.87806 0.00000 0.00000 -0.00000 -0.00000 2.87806 R4 2.69613 0.00000 0.00001 -0.00002 -0.00001 2.69612 R5 1.90476 -0.00000 0.00001 -0.00000 0.00001 1.90477 R6 2.66587 -0.00000 -0.00001 0.00000 -0.00000 2.66586 R7 2.65434 -0.00001 -0.00000 -0.00000 -0.00000 2.65433 R8 2.64867 0.00000 0.00000 -0.00000 -0.00000 2.64867 R9 2.85327 -0.00000 0.00000 -0.00001 -0.00001 2.85327 R10 2.61974 0.00000 -0.00000 -0.00000 -0.00000 2.61974 R11 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R12 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 R13 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R14 2.61302 -0.00000 0.00000 -0.00000 -0.00000 2.61302 R15 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R16 2.05198 0.00000 -0.00000 0.00000 -0.00000 2.05198 R17 2.06156 0.00000 0.00000 -0.00000 0.00000 2.06156 R18 2.05853 0.00000 0.00001 0.00001 0.00001 2.05854 R19 2.05583 -0.00000 -0.00000 -0.00000 -0.00001 2.05582 R20 2.05684 -0.00000 -0.00001 -0.00000 -0.00001 2.05682 R21 2.06555 0.00000 0.00001 0.00000 0.00001 2.06557 R22 2.06284 -0.00000 0.00001 -0.00000 0.00001 2.06285 A1 2.19887 0.00000 -0.00002 -0.00001 -0.00003 2.19884 A2 1.97472 -0.00000 -0.00003 0.00001 -0.00002 1.97470 A3 2.10957 -0.00000 0.00005 -0.00000 0.00005 2.10962 A4 2.38590 0.00005 -0.00003 -0.00002 -0.00005 2.38585 A5 1.95796 0.00011 -0.00002 0.00001 -0.00002 1.95794 A6 1.93214 -0.00003 -0.00002 0.00002 -0.00000 1.93214 A7 2.24060 0.00001 -0.00002 -0.00000 -0.00002 2.24058 A8 1.96346 -0.00001 0.00001 0.00000 0.00001 1.96347 A9 2.07879 0.00002 0.00000 0.00000 0.00001 2.07880 A10 2.03847 -0.00001 0.00000 0.00000 0.00000 2.03847 A11 2.20511 0.00002 -0.00002 -0.00001 -0.00003 2.20509 A12 2.03885 -0.00000 0.00001 0.00001 0.00001 2.03886 A13 2.16093 0.00000 -0.00001 -0.00000 -0.00001 2.16092 A14 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04830 A15 2.07392 -0.00000 0.00000 0.00000 0.00001 2.07392 A16 2.07258 0.00000 0.00000 0.00000 0.00000 2.07258 A17 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A18 2.11082 -0.00000 -0.00000 0.00000 -0.00000 2.11082 A19 2.07774 -0.00000 0.00000 -0.00000 0.00000 2.07774 A20 2.11342 0.00000 -0.00000 0.00000 -0.00000 2.11342 A21 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A22 2.13778 -0.00001 -0.00001 -0.00000 -0.00001 2.13777 A23 2.07089 0.00000 0.00000 -0.00000 -0.00000 2.07088 A24 2.07449 0.00001 0.00001 0.00000 0.00001 2.07450 A25 1.90418 -0.00000 0.00000 0.00000 0.00001 1.90419 A26 1.95371 -0.00000 -0.00002 -0.00001 -0.00003 1.95368 A27 1.96173 0.00000 0.00002 0.00000 0.00002 1.96175 A28 1.88875 -0.00000 -0.00003 0.00000 -0.00003 1.88872 A29 1.89914 0.00000 0.00002 0.00001 0.00003 1.89917 A30 1.85407 -0.00000 0.00001 -0.00001 -0.00000 1.85407 A31 1.89199 -0.00000 0.00002 -0.00000 0.00002 1.89201 A32 1.89662 -0.00000 0.00005 -0.00001 0.00004 1.89665 A33 1.98911 0.00000 -0.00009 0.00001 -0.00007 1.98904 A34 1.88328 -0.00000 0.00005 -0.00001 0.00004 1.88332 A35 1.90949 0.00000 0.00001 0.00001 0.00002 1.90951 A36 1.89068 -0.00000 -0.00004 -0.00000 -0.00004 1.89064 D1 -0.19393 0.00065 -0.00089 0.00000 -0.00089 -0.19482 D2 3.09324 -0.00065 -0.00022 0.00000 -0.00021 3.09302 D3 2.95528 0.00065 -0.00076 -0.00002 -0.00078 2.95450 D4 -0.04074 -0.00065 -0.00009 -0.00002 -0.00011 -0.04085 D5 2.53133 0.00000 0.00119 0.00002 0.00121 2.53254 D6 -1.70936 -0.00000 0.00129 0.00001 0.00129 -1.70807 D7 0.40062 -0.00000 0.00122 0.00001 0.00122 0.40184 D8 -0.60308 0.00000 0.00131 0.00000 0.00131 -0.60177 D9 1.43941 -0.00000 0.00140 -0.00002 0.00139 1.44080 D10 -2.73379 -0.00000 0.00133 -0.00002 0.00132 -2.73247 D11 -0.00000 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 D12 3.11312 -0.00154 -0.00015 0.00002 -0.00013 3.11299 D13 2.99749 -0.00107 -0.00067 -0.00000 -0.00067 2.99683 D14 -0.17257 -0.00025 -0.00082 0.00003 -0.00079 -0.17336 D15 3.10263 0.00050 -0.00023 0.00003 -0.00019 3.10244 D16 -0.08241 0.00052 -0.00045 0.00003 -0.00043 -0.08283 D17 -0.00885 -0.00036 -0.00007 0.00000 -0.00006 -0.00891 D18 3.08929 -0.00035 -0.00029 -0.00000 -0.00029 3.08900 D19 -3.11447 -0.00036 0.00017 -0.00003 0.00014 -3.11433 D20 0.01901 -0.00042 0.00012 -0.00003 0.00009 0.01910 D21 0.00157 0.00037 0.00003 -0.00001 0.00002 0.00160 D22 3.13505 0.00031 -0.00001 -0.00000 -0.00002 3.13503 D23 0.00561 0.00015 0.00003 0.00000 0.00004 0.00565 D24 3.13760 0.00009 -0.00002 -0.00000 -0.00002 3.13758 D25 -3.09677 0.00014 0.00024 0.00001 0.00025 -3.09652 D26 0.03522 0.00008 0.00019 0.00000 0.00019 0.03541 D27 -3.04310 -0.00001 0.00051 0.00003 0.00054 -3.04257 D28 -0.95314 -0.00001 0.00047 0.00002 0.00049 -0.95265 D29 1.13195 -0.00001 0.00048 0.00001 0.00048 1.13244 D30 0.05503 0.00001 0.00029 0.00002 0.00031 0.05534 D31 2.14500 0.00001 0.00024 0.00002 0.00026 2.14526 D32 -2.05310 0.00001 0.00025 0.00000 0.00025 -2.05284 D33 0.00527 0.00007 0.00003 -0.00001 0.00003 0.00530 D34 3.13970 -0.00003 -0.00000 -0.00001 -0.00001 3.13969 D35 -3.12658 0.00014 0.00009 -0.00000 0.00008 -3.12650 D36 0.00785 0.00003 0.00005 -0.00000 0.00004 0.00789 D37 -0.01267 -0.00008 -0.00007 0.00000 -0.00007 -0.01274 D38 3.13561 -0.00012 -0.00004 0.00000 -0.00004 3.13557 D39 3.13613 0.00002 -0.00003 0.00001 -0.00003 3.13611 D40 0.00123 -0.00002 -0.00000 0.00000 0.00000 0.00123 D41 0.00951 -0.00014 0.00004 0.00000 0.00004 0.00956 D42 -3.12395 -0.00008 0.00008 0.00000 0.00009 -3.12386 D43 -3.13868 -0.00010 0.00001 0.00001 0.00001 -3.13867 D44 0.01105 -0.00004 0.00005 0.00000 0.00005 0.01110 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002272 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-4.560815D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389296 0.329563 0.079042 2 7 0 0.148893 -0.393169 1.123947 3 6 0 1.307948 -0.314877 1.952205 4 6 0 2.343834 0.642236 1.920736 5 6 0 3.351664 0.514528 2.886390 6 6 0 3.380515 -0.488040 3.843400 7 6 0 2.361816 -1.430394 3.853831 8 6 0 1.345399 -1.330591 2.921668 9 1 0 0.541085 -2.059776 2.943145 10 1 0 2.349755 -2.232970 4.581063 11 1 0 4.188891 -0.533979 4.562535 12 1 0 4.154200 1.242897 2.868156 13 6 0 2.500372 1.758606 0.916266 14 1 0 3.449308 2.267082 1.092630 15 1 0 2.497971 1.387774 -0.108000 16 1 0 1.695066 2.487459 0.977655 17 8 0 -0.020920 1.423002 -0.295624 18 6 0 -1.551882 -0.379497 -0.602987 19 1 0 -2.274398 0.370786 -0.918761 20 1 0 -1.177875 -0.883509 -1.497890 21 1 0 -2.049535 -1.120394 0.025528 22 1 0 -0.345722 -1.256737 1.283916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379789 0.000000 3 C 2.608577 1.426726 0.000000 4 C 3.310528 2.554349 1.410714 0.000000 5 C 4.680833 3.766678 2.395286 1.401614 0.000000 6 C 5.389837 4.224666 2.811075 2.459445 1.386306 7 C 4.991502 3.664032 2.443604 2.834250 2.387146 8 C 3.720995 2.354185 1.404613 2.427094 2.725952 9 H 3.844169 2.498174 2.148189 3.405304 3.811774 10 H 5.859792 4.492249 3.416919 3.917165 3.380013 11 H 6.465850 5.307099 3.893799 3.430281 2.147040 12 H 5.408945 4.664918 3.371465 2.129748 1.083936 13 C 3.330659 3.194171 2.606603 1.509883 2.480689 14 H 4.417717 4.239182 3.462774 2.132594 2.509692 15 H 3.080764 3.194937 2.925682 2.166876 3.233840 16 H 3.131866 3.272625 2.992105 2.171439 3.206251 17 O 1.213130 2.311384 3.136693 3.333752 4.724919 18 C 1.523003 2.423866 3.835597 4.752864 6.084390 19 H 2.133288 3.260157 4.641743 5.428120 6.793556 20 H 2.140120 2.979056 4.290199 5.139779 6.457023 21 H 2.204911 2.562902 3.953938 5.099055 6.326963 22 H 1.992478 1.007960 2.017012 3.353409 4.401815 6 7 8 9 10 6 C 0.000000 7 C 1.387763 0.000000 8 C 2.387715 1.382748 0.000000 9 H 3.367963 2.130853 1.085860 0.000000 10 H 2.156709 1.083116 2.139301 2.446233 0.000000 11 H 1.082930 2.155000 3.378237 4.272818 2.503865 12 H 2.132096 3.366108 3.809865 4.895700 4.274544 13 C 3.793440 4.337996 3.859889 4.746272 5.420895 14 H 3.893863 4.741118 4.551381 5.532077 5.799022 15 H 4.462188 4.863817 4.230464 5.002449 5.926134 16 H 4.461707 4.905764 4.298717 5.086470 5.974581 17 O 5.688001 5.571111 4.449727 4.789073 6.539747 18 C 6.641587 6.023674 4.660688 4.447348 6.747778 19 H 7.442701 6.893211 5.544953 5.361800 7.642669 20 H 7.033114 6.439675 5.108746 4.905224 7.156737 21 H 6.667942 5.849104 4.467369 4.013258 6.429966 22 H 4.585488 3.737029 2.355329 2.045566 4.369187 11 12 13 14 15 11 H 0.000000 12 H 2.455487 0.000000 13 C 4.626265 2.609785 0.000000 14 H 4.520307 2.167561 1.090931 0.000000 15 H 5.325997 3.409044 1.089331 1.766277 0.000000 16 H 5.310331 3.342195 1.087894 1.771765 1.741439 17 O 6.719672 5.241523 2.817485 3.831736 2.526115 18 C 7.724181 6.873163 4.827047 5.906895 4.446299 19 H 8.522753 7.511869 5.300169 6.356291 4.946423 20 H 8.102660 7.212141 5.132097 6.168293 4.538983 21 H 7.736037 7.221634 5.457445 6.546066 5.195050 22 H 5.642202 5.385841 4.162658 5.182292 4.125223 16 17 18 19 20 16 H 0.000000 17 O 2.387240 0.000000 18 C 4.610915 2.384810 0.000000 19 H 4.881940 2.563907 1.088424 0.000000 20 H 5.074006 2.846749 1.093050 1.763805 0.000000 21 H 5.286321 3.269140 1.091613 1.779288 1.771075 22 H 4.275234 3.127530 2.405156 3.349688 2.927494 21 22 21 H 0.000000 22 H 2.122524 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2881184 0.7352860 0.5624275 Standard basis: 6-311+G(2d,p) (5D, 7F) 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.0775487326 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 off. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.79D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 6.64D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385228/Gau-336531.chk" B after Tr= -0.000420 0.000412 0.000429 Rot= 1.000000 -0.000052 -0.000034 -0.000017 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.716009665 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001473678 0.001657294 0.001904351 2 7 0.003283470 -0.003692708 -0.004244486 3 6 -0.003070918 0.003453046 0.003969182 4 6 0.001260828 -0.001417647 -0.001629926 5 6 0.000000137 -0.000000548 -0.000000082 6 6 -0.000000171 -0.000000428 0.000000243 7 6 -0.000000433 -0.000000115 0.000000210 8 6 -0.000000250 0.000000523 0.000000883 9 1 -0.000000654 0.000000417 0.000000371 10 1 -0.000000624 0.000000143 0.000000289 11 1 -0.000000127 -0.000000376 0.000000013 12 1 0.000000361 -0.000000663 -0.000000086 13 6 0.000000871 -0.000000698 -0.000000291 14 1 0.000000418 -0.000000573 -0.000000290 15 1 0.000000352 -0.000000439 0.000000010 16 1 0.000000348 0.000000123 -0.000000348 17 8 0.000000663 -0.000000088 -0.000000187 18 6 0.000000305 0.000000513 0.000000141 19 1 0.000000073 0.000000718 -0.000000066 20 1 -0.000000193 0.000000228 0.000000045 21 1 -0.000000277 0.000000721 0.000000141 22 1 -0.000000501 0.000000558 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244486 RMS 0.001195588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002364648 RMS 0.000348066 Search for a local minimum. Step number 10 out of a maximum of 112 on scan point 41 out of 41 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= -5.82D-09 DEPred=-4.56D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 3.75D-03 DXMaxT set to 1.70D+00 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00119 0.00292 0.01038 0.01640 Eigenvalues --- 0.01871 0.01931 0.02183 0.02268 0.02302 Eigenvalues --- 0.02343 0.02479 0.02658 0.04311 0.05674 Eigenvalues --- 0.05944 0.06095 0.06458 0.12129 0.12351 Eigenvalues --- 0.13752 0.13871 0.14443 0.14967 0.15323 Eigenvalues --- 0.15646 0.15834 0.15925 0.16363 0.19898 Eigenvalues --- 0.20340 0.21472 0.22280 0.22672 0.23293 Eigenvalues --- 0.24709 0.28568 0.31267 0.32630 0.33051 Eigenvalues --- 0.34137 0.34171 0.34460 0.34672 0.35060 Eigenvalues --- 0.35474 0.35562 0.35628 0.36291 0.37455 Eigenvalues --- 0.40564 0.43014 0.45435 0.46355 0.46817 Eigenvalues --- 0.47980 0.48459 0.86782 0.951401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.23722890D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.98723 0.01277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60742 0.00000 -0.00000 0.00000 0.00000 2.60742 R2 2.29248 -0.00000 -0.00000 -0.00000 -0.00000 2.29248 R3 2.87806 -0.00000 0.00000 -0.00000 -0.00000 2.87806 R4 2.69612 -0.00000 0.00000 -0.00000 -0.00000 2.69612 R5 1.90477 -0.00000 -0.00000 -0.00000 -0.00000 1.90477 R6 2.66586 -0.00000 0.00000 0.00000 0.00000 2.66587 R7 2.65433 -0.00001 0.00000 0.00000 0.00000 2.65434 R8 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R9 2.85327 0.00000 0.00000 0.00000 0.00000 2.85327 R10 2.61974 0.00001 0.00000 0.00000 0.00000 2.61974 R11 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R12 2.62249 0.00001 -0.00000 -0.00000 -0.00000 2.62249 R13 2.04644 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R14 2.61302 -0.00000 0.00000 -0.00000 -0.00000 2.61302 R15 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R16 2.05198 0.00000 0.00000 0.00000 0.00000 2.05198 R17 2.06156 -0.00000 -0.00000 -0.00000 -0.00000 2.06156 R18 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R19 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 R20 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R21 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R22 2.06285 -0.00000 -0.00000 0.00000 -0.00000 2.06285 A1 2.19884 -0.00000 0.00000 0.00000 0.00000 2.19884 A2 1.97470 0.00000 0.00000 -0.00000 -0.00000 1.97470 A3 2.10962 0.00000 -0.00000 0.00000 0.00000 2.10962 A4 2.38585 0.00004 0.00000 0.00000 0.00000 2.38585 A5 1.95794 0.00012 0.00000 -0.00000 -0.00000 1.95794 A6 1.93214 -0.00003 0.00000 0.00000 0.00000 1.93214 A7 2.24058 -0.00000 0.00000 -0.00000 0.00000 2.24058 A8 1.96347 0.00000 -0.00000 0.00000 0.00000 1.96347 A9 2.07880 0.00002 -0.00000 -0.00000 -0.00000 2.07879 A10 2.03847 -0.00001 -0.00000 -0.00000 -0.00000 2.03847 A11 2.20509 0.00001 0.00000 0.00000 0.00000 2.20509 A12 2.03886 0.00000 -0.00000 0.00000 0.00000 2.03886 A13 2.16092 -0.00000 0.00000 0.00000 0.00000 2.16093 A14 2.04830 0.00000 -0.00000 0.00000 0.00000 2.04830 A15 2.07392 -0.00000 -0.00000 -0.00000 -0.00000 2.07392 A16 2.07258 0.00000 -0.00000 -0.00000 -0.00000 2.07258 A17 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A18 2.11082 -0.00000 0.00000 0.00000 0.00000 2.11082 A19 2.07774 -0.00000 -0.00000 -0.00000 -0.00000 2.07774 A20 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A21 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A22 2.13777 -0.00001 0.00000 0.00000 0.00000 2.13777 A23 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 A24 2.07450 0.00001 -0.00000 -0.00000 -0.00000 2.07450 A25 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A26 1.95368 0.00000 0.00000 0.00000 0.00000 1.95368 A27 1.96175 -0.00000 -0.00000 -0.00000 -0.00000 1.96175 A28 1.88872 0.00000 0.00000 0.00000 0.00000 1.88872 A29 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A30 1.85407 -0.00000 0.00000 -0.00000 -0.00000 1.85407 A31 1.89201 -0.00000 -0.00000 0.00000 0.00000 1.89201 A32 1.89665 -0.00000 -0.00000 -0.00000 -0.00000 1.89665 A33 1.98904 -0.00000 0.00000 -0.00000 -0.00000 1.98903 A34 1.88332 0.00000 -0.00000 0.00000 0.00000 1.88332 A35 1.90951 0.00000 -0.00000 -0.00000 -0.00000 1.90951 A36 1.89064 0.00000 0.00000 0.00000 0.00000 1.89064 D1 -0.19482 0.00065 0.00001 -0.00001 0.00001 -0.19481 D2 3.09302 -0.00065 0.00000 -0.00000 0.00000 3.09302 D3 2.95450 0.00065 0.00001 -0.00001 0.00000 2.95450 D4 -0.04085 -0.00065 0.00000 -0.00000 -0.00000 -0.04085 D5 2.53254 0.00000 -0.00002 0.00001 -0.00001 2.53253 D6 -1.70807 0.00000 -0.00002 0.00001 -0.00001 -1.70808 D7 0.40184 0.00000 -0.00002 0.00001 -0.00001 0.40183 D8 -0.60177 -0.00000 -0.00002 0.00000 -0.00001 -0.60178 D9 1.44080 -0.00000 -0.00002 0.00000 -0.00001 1.44079 D10 -2.73247 -0.00000 -0.00002 0.00000 -0.00001 -2.73249 D11 -0.00000 -0.00236 0.00000 0.00000 -0.00000 -0.00000 D12 3.11299 -0.00154 0.00000 -0.00001 -0.00001 3.11298 D13 2.99683 -0.00107 0.00001 -0.00001 0.00000 2.99683 D14 -0.17336 -0.00025 0.00001 -0.00001 -0.00000 -0.17337 D15 3.10244 0.00050 0.00000 0.00000 0.00000 3.10244 D16 -0.08283 0.00052 0.00001 0.00001 0.00002 -0.08282 D17 -0.00891 -0.00036 0.00000 0.00001 0.00001 -0.00890 D18 3.08900 -0.00035 0.00000 0.00002 0.00002 3.08902 D19 -3.11433 -0.00036 -0.00000 -0.00000 -0.00000 -3.11434 D20 0.01910 -0.00043 -0.00000 -0.00000 -0.00000 0.01910 D21 0.00160 0.00037 -0.00000 -0.00001 -0.00001 0.00159 D22 3.13503 0.00031 0.00000 -0.00001 -0.00001 3.13502 D23 0.00565 0.00015 -0.00000 -0.00000 -0.00000 0.00564 D24 3.13758 0.00009 0.00000 -0.00000 -0.00000 3.13758 D25 -3.09652 0.00014 -0.00000 -0.00001 -0.00001 -3.09654 D26 0.03541 0.00008 -0.00000 -0.00001 -0.00001 0.03540 D27 -3.04257 -0.00001 -0.00001 -0.00003 -0.00003 -3.04260 D28 -0.95265 -0.00001 -0.00001 -0.00002 -0.00003 -0.95268 D29 1.13244 -0.00001 -0.00001 -0.00002 -0.00003 1.13241 D30 0.05534 0.00001 -0.00000 -0.00002 -0.00002 0.05532 D31 2.14526 0.00001 -0.00000 -0.00002 -0.00002 2.14524 D32 -2.05284 0.00001 -0.00000 -0.00002 -0.00002 -2.05286 D33 0.00530 0.00007 -0.00000 -0.00000 -0.00000 0.00530 D34 3.13969 -0.00003 0.00000 -0.00000 0.00000 3.13969 D35 -3.12650 0.00014 -0.00000 -0.00001 -0.00001 -3.12650 D36 0.00789 0.00003 -0.00000 -0.00000 -0.00000 0.00789 D37 -0.01274 -0.00009 0.00000 0.00000 0.00000 -0.01273 D38 3.13557 -0.00012 0.00000 0.00000 0.00001 3.13558 D39 3.13611 0.00002 0.00000 0.00000 0.00000 3.13611 D40 0.00123 -0.00002 -0.00000 0.00000 0.00000 0.00123 D41 0.00956 -0.00014 -0.00000 0.00000 0.00000 0.00956 D42 -3.12386 -0.00008 -0.00000 0.00000 0.00000 -3.12386 D43 -3.13867 -0.00010 -0.00000 0.00000 0.00000 -3.13867 D44 0.01110 -0.00004 -0.00000 0.00000 -0.00000 0.01110 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.382071D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2131 -DE/DX = 0.0 ! ! R3 R(1,18) 1.523 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4267 -DE/DX = 0.0 ! ! R5 R(2,22) 1.008 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4107 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4046 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4016 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5099 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3863 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0839 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3878 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0829 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3827 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0859 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0909 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0893 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0879 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0884 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0931 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,17) 125.9842 -DE/DX = 0.0 ! ! A2 A(2,1,18) 113.1421 -DE/DX = 0.0 ! ! A3 A(17,1,18) 120.8722 -DE/DX = 0.0 ! ! A4 A(1,2,3) 136.699 -DE/DX = 0.0 ! ! A5 A(1,2,22) 112.182 -DE/DX = 0.0001 ! ! A6 A(3,2,22) 110.7032 -DE/DX = 0.0 ! ! A7 A(2,3,4) 128.3758 -DE/DX = 0.0 ! ! A8 A(2,3,8) 112.4985 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.1063 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.7958 -DE/DX = 0.0 ! ! A11 A(3,4,13) 126.3421 -DE/DX = 0.0 ! ! A12 A(5,4,13) 116.8181 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.8119 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.3588 -DE/DX = 0.0 ! ! A15 A(6,5,12) 118.827 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.7503 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.3073 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.9411 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.0456 -DE/DX = 0.0 ! ! A20 A(6,7,10) 121.0901 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.8631 -DE/DX = 0.0 ! ! A22 A(3,8,7) 122.4852 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.6529 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.8603 -DE/DX = 0.0 ! ! A25 A(4,13,14) 109.102 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.9378 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.4 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2156 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.8144 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.2303 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.4042 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.6702 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.9633 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.9065 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.407 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.3259 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -11.1623 -DE/DX = 0.0007 ! ! D2 D(17,1,2,22) 177.2171 -DE/DX = -0.0006 ! ! D3 D(18,1,2,3) 169.2801 -DE/DX = 0.0006 ! ! D4 D(18,1,2,22) -2.3405 -DE/DX = -0.0007 ! ! D5 D(2,1,18,19) 145.104 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -97.8652 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 23.0238 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -34.4789 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 82.5518 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -156.5592 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0001 -DE/DX = -0.0024 ! ! D12 D(1,2,3,8) 178.3613 -DE/DX = -0.0015 ! ! D13 D(22,2,3,4) 171.7056 -DE/DX = -0.0011 ! ! D14 D(22,2,3,8) -9.933 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 177.7567 -DE/DX = 0.0005 ! ! D16 D(2,3,4,13) -4.746 -DE/DX = 0.0005 ! ! D17 D(8,3,4,5) -0.5106 -DE/DX = -0.0004 ! ! D18 D(8,3,4,13) 176.9868 -DE/DX = -0.0003 ! ! D19 D(2,3,8,7) -178.4382 -DE/DX = -0.0004 ! ! D20 D(2,3,8,9) 1.0943 -DE/DX = -0.0004 ! ! D21 D(4,3,8,7) 0.0915 -DE/DX = 0.0004 ! ! D22 D(4,3,8,9) 179.6241 -DE/DX = 0.0003 ! ! D23 D(3,4,5,6) 0.3236 -DE/DX = 0.0002 ! ! D24 D(3,4,5,12) 179.7701 -DE/DX = 0.0001 ! ! D25 D(13,4,5,6) -177.4177 -DE/DX = 0.0001 ! ! D26 D(13,4,5,12) 2.0288 -DE/DX = 0.0001 ! ! D27 D(3,4,13,14) -174.3262 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -54.5828 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 64.8838 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 3.1707 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 122.9141 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -117.6193 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.3038 -DE/DX = 0.0001 ! ! D34 D(4,5,6,11) 179.891 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -179.1351 -DE/DX = 0.0001 ! ! D36 D(12,5,6,11) 0.4521 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.7299 -DE/DX = -0.0001 ! ! D38 D(5,6,7,10) 179.655 -DE/DX = -0.0001 ! ! D39 D(11,6,7,8) 179.6856 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.0704 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.5476 -DE/DX = -0.0001 ! ! D42 D(6,7,8,9) -178.984 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) -179.8324 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) 0.636 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -479.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.715979 -0.717585 -0.719681 -0.721834 -0.723789 R1 1.378537 1.380184 1.378781 1.377022 1.375627 R2 1.213243 1.214116 1.214893 1.215522 1.215914 R3 1.523489 1.521112 1.520181 1.519606 1.519187 R4 1.427182 1.424846 1.423773 1.423195 1.423198 R5 1.007382 1.008895 1.008945 1.008713 1.008386 R6 1.410837 1.408950 1.407712 1.406686 1.405799 R7 1.404887 1.403591 1.402447 1.401096 1.399597 R8 1.401844 1.401284 1.400911 1.400369 1.399662 R9 1.510184 1.508351 1.507170 1.506115 1.505208 R10 1.386225 1.386142 1.386256 1.386587 1.387087 R11 1.083867 1.084163 1.084272 1.084331 1.084364 R12 1.387602 1.389132 1.389825 1.390168 1.390259 R13 1.082923 1.083004 1.083083 1.083162 1.083234 R14 1.382621 1.382934 1.383373 1.384020 1.384832 R15 1.083096 1.083162 1.083180 1.083186 1.083184 R16 1.085920 1.085488 1.085197 1.084956 1.084762 R17 1.090928 1.090963 1.090998 1.090993 1.090951 R18 1.088387 1.088235 1.088864 1.089445 1.090002 R19 1.088387 1.091158 1.091856 1.092362 1.092677 R20 1.090884 1.093384 1.093299 1.093159 1.092906 R21 1.090884 1.087899 1.088039 1.088266 1.088611 R22 1.091119 1.092019 1.091967 1.091819 1.091643 A1 126.212337 124.971652 124.446984 124.100706 123.836651 A2 113.436421 113.514613 113.862528 114.154587 114.409781 A3 120.351242 121.477987 121.654907 121.722450 121.745178 A4 137.025352 134.458246 132.710685 131.118010 129.614953 A5 112.250552 112.861420 113.787449 114.724964 115.568794 A6 110.724097 111.498801 112.590093 113.718721 114.749955 A7 128.584508 127.173970 126.160955 125.157266 124.173944 A8 112.349446 113.335771 114.103558 114.895805 115.691464 A9 119.066046 119.422639 119.679374 119.915831 120.126398 A10 116.760674 116.913807 116.987938 117.057719 117.134830 A11 126.541951 125.410071 124.826957 124.323527 123.853646 A12 116.697376 117.440181 117.904794 118.363532 118.821739 A13 123.872311 123.475209 123.215991 122.973466 122.743242 A14 117.332938 117.515445 117.666063 117.827607 117.993177 A15 118.794751 118.995743 119.099883 119.180273 119.246546 A16 118.730721 118.920390 119.074666 119.225167 119.364341 A17 120.316092 120.259270 120.206570 120.150288 120.094075 A18 120.953187 120.813355 120.710601 120.617097 120.535562 A19 119.018591 119.135444 119.178073 119.208647 119.236089 A20 121.111381 120.959919 120.877926 120.814613 120.766119 A21 119.870029 119.897567 119.933662 119.965287 119.987015 A22 122.551657 122.103858 121.827209 121.581556 121.360801 A23 118.653521 118.643108 118.665883 118.709618 118.778756 A24 118.794822 119.243491 119.494659 119.696079 119.848490 A25 109.060957 109.322687 109.499011 109.690679 109.898440 A26 112.184099 112.500149 112.344962 112.107027 111.816944 A27 112.184099 111.513676 111.380245 111.285296 111.226624 A28 108.525938 109.163776 109.221147 109.230480 109.199273 A29 108.525939 107.880395 107.854051 107.883312 107.949901 A30 106.223128 106.311723 106.395604 106.504329 106.617008 A31 108.240146 109.050368 109.024552 108.907764 108.785482 A32 108.240172 108.631182 108.669031 108.670731 108.646660 A33 114.776816 113.247255 113.255657 113.400897 113.578271 A34 107.436649 108.269137 108.211595 108.077430 107.916158 A35 108.953304 108.057689 108.064249 108.122298 108.228276 A36 108.953299 109.472775 109.499121 109.530956 109.537593 D1 0.000191 20.019782 18.716764 15.188713 10.545678 D2 180.000221 -173.825005 -173.262906 -173.008821 -172.605243 D3 -180.000241 -162.136420 -163.428416 -166.505763 -170.494028 D4 -0.000211 4.018793 4.591914 5.296703 6.355050 D5 121.922507 91.100731 92.630453 95.683636 99.549301 D6 -121.922172 -151.098084 -149.630373 -146.802390 -143.210937 D7 0.000174 -29.247233 -27.713238 -24.746385 -21.044795 D8 -58.077897 -90.970976 -89.447726 -85.965903 -81.466234 D9 58.077424 26.830208 28.291448 31.548072 35.773528 D10 -180.000230 148.681059 150.208583 153.604077 157.939670 D11 0.000000 9.000172 18.000191 27.000117 36.000181 D12 179.999998 -167.962695 -159.246675 -150.959080 -142.956081 D13 -180.000030 -157.291257 -150.128468 -144.867302 -140.869999 D14 -0.000031 25.745877 32.624666 37.173501 40.173739 D15 -180.000004 -175.516648 -175.656197 -176.375081 -177.421127 D16 -0.000009 10.228706 10.572295 9.539328 7.655723 D17 -0.000003 1.281543 1.451126 1.489148 1.491419 D18 -180.000008 -172.973104 -172.320381 -172.596443 -173.431730 D19 180.000007 176.976507 177.221383 177.876759 178.765028 D20 0.000003 -1.890646 -1.498500 -0.820058 0.024886 D21 0.000006 -0.245352 -0.220335 -0.198289 -0.236593 D22 180.000002 -179.112504 -178.940218 -178.895106 -178.976735 D23 -0.000001 -0.853830 -1.035173 -1.122715 -1.163071 D24 -180.000001 -179.496253 -179.472855 -179.536637 -179.648725 D25 180.000004 173.871332 173.180841 173.327571 174.025307 D26 0.000004 -4.771091 -5.256841 -5.086351 -4.460346 D27 180.000009 164.540280 160.716446 158.814860 158.278078 D28 -59.739601 -74.008852 -77.739769 -79.654780 -80.281194 D29 59.739618 45.334943 41.512911 39.510446 38.792942 D30 0.000004 -9.687111 -13.002869 -15.199242 -16.564821 D31 120.260394 111.763757 108.540915 106.331117 104.875907 D32 -120.260387 -128.892448 -132.206405 -134.503656 -136.049957 D33 0.000000 -0.657121 -0.657960 -0.576395 -0.457613 D34 -180.000001 -179.703520 -179.626137 -179.589803 -179.569830 D35 180.000000 177.966314 177.758447 177.817055 178.009851 D36 -0.000001 -1.080084 -1.209729 -1.196353 -1.102366 D37 0.000002 1.716860 1.918368 1.900896 1.749964 D38 -180.000000 -179.251469 -179.252193 -179.330648 -179.444345 D39 180.000004 -179.242198 -179.118807 -179.090420 -179.141828 D40 0.000002 -0.210526 -0.289369 -0.321964 -0.336137 D41 -0.000005 -1.295922 -1.508125 -1.537604 -1.421115 D42 -180.000002 177.564646 177.201416 177.146609 177.305747 D43 -180.000003 179.661917 179.651168 179.683278 179.763711 D44 0.000001 -1.477515 -1.639291 -1.632509 -1.509427 6 7 8 9 10 Eigenvalues -- -0.725349 -0.726376 -0.726791 -0.726592 -0.725879 R1 1.374796 1.374771 1.375355 1.375893 1.375713 R2 1.216157 1.216227 1.216167 1.216110 1.216107 R3 1.518833 1.518484 1.518182 1.517978 1.517896 R4 1.423828 1.425144 1.427405 1.430389 1.433423 R5 1.008132 1.008072 1.008258 1.008590 1.008860 R6 1.404933 1.404078 1.403153 1.402170 1.401195 R7 1.398044 1.396482 1.394920 1.393437 1.392180 R8 1.398899 1.398075 1.397252 1.396476 1.395904 R9 1.504436 1.503904 1.503653 1.503781 1.504305 R10 1.387670 1.388322 1.388989 1.389633 1.390125 R11 1.084370 1.084364 1.084348 1.084325 1.084312 R12 1.390214 1.390054 1.389838 1.389587 1.389402 R13 1.083301 1.083357 1.083410 1.083464 1.083518 R14 1.385710 1.386644 1.387604 1.388539 1.389257 R15 1.083180 1.083176 1.083173 1.083168 1.083164 R16 1.084615 1.084519 1.084427 1.084307 1.084110 R17 1.090869 1.090747 1.090612 1.090499 1.090444 R18 1.090555 1.091120 1.091725 1.092294 1.092709 R19 1.092867 1.092973 1.092983 1.092890 1.092746 R20 1.092582 1.092125 1.091667 1.090952 1.090447 R21 1.089008 1.089544 1.090063 1.090848 1.091363 R22 1.091477 1.091306 1.091180 1.091078 1.091086 A1 123.613469 123.392770 123.152842 122.914467 122.716712 A2 114.630578 114.847439 115.035683 115.208307 115.319357 A3 121.755330 121.758326 121.802547 121.863578 121.948767 A4 128.187491 126.775687 125.393572 124.165633 123.290458 A5 116.206595 116.552885 116.621673 116.581043 116.717014 A6 115.548378 116.020269 116.190295 116.214610 116.380509 A7 123.221835 122.314770 121.477915 120.745501 120.175340 A8 116.461722 117.192435 117.855039 118.433385 118.901431 A9 120.316364 120.480367 120.623570 120.741496 120.831667 A10 117.220816 117.318792 117.430296 117.552325 117.670564 A11 123.374273 122.863136 122.327043 121.800028 121.383415 A12 119.291680 119.767780 120.231534 120.647625 120.938670 A13 122.520451 122.306832 122.095573 121.891146 121.705537 A14 118.157363 118.317546 118.476538 118.632304 118.777398 A15 119.308106 119.364827 119.420370 119.472136 119.515316 A16 119.492326 119.605007 119.708401 119.803196 119.888782 A17 120.045512 120.001684 119.963591 119.924130 119.882726 A18 120.457785 120.390450 120.326481 120.272172 120.228463 A19 119.264161 119.294170 119.323229 119.347039 119.361661 A20 120.721377 120.684364 120.647368 120.615169 120.586605 A21 120.005571 120.014868 120.024978 120.035171 120.050211 A22 121.157153 120.971672 120.801041 120.652225 120.535078 A23 118.857386 118.950154 119.038317 119.107615 119.127491 A24 119.975290 120.070005 120.154536 120.235994 120.334725 A25 110.125748 110.354991 110.566903 110.729419 110.808608 A26 111.493998 111.173713 110.878891 110.650604 110.563133 A27 111.183906 111.149968 111.149410 111.205610 111.345600 A28 109.133439 109.035566 108.894940 108.706693 108.472699 A29 108.040289 108.142519 108.238423 108.308098 108.317732 A30 106.737372 106.862907 106.993331 107.120190 107.205486 A31 108.686606 108.606666 108.579702 108.588119 108.624483 A32 108.614209 108.578361 108.549394 108.524380 108.527085 A33 113.729637 113.862290 113.907396 113.894271 113.818988 A34 107.770545 107.628251 107.538055 107.470660 107.476082 A35 108.354805 108.513977 108.675808 108.921478 109.094673 A36 109.520396 109.470938 109.401937 109.249611 109.111237 D1 5.309815 -0.130789 -5.144840 -9.252016 -11.403955 D2 -171.785883 -170.458871 -169.244561 -168.734978 -169.161870 D3 -174.973334 -179.696850 175.925791 172.070352 169.988386 D4 7.930967 9.975069 11.826070 12.587391 12.230471 D5 103.584106 108.580310 113.040332 120.044648 124.757501 D6 -139.422259 -134.658786 -130.336368 -123.421054 -118.680558 D7 -17.199824 -12.436559 -8.193648 -1.501096 3.013692 D8 -76.693212 -70.993589 -65.904981 -58.648283 -53.861923 D9 40.300423 45.767315 50.718319 57.886015 62.700018 D10 162.522858 167.989542 172.861039 179.805973 -175.605732 D11 45.000123 54.000090 63.000026 71.999943 80.999901 D12 -135.102352 -127.277670 -119.384335 -111.220928 -102.450052 D13 -137.888025 -135.627098 -132.839359 -128.449154 -121.173543 D14 42.009500 43.095143 44.776280 48.329974 55.376504 D15 -178.642960 -179.882004 178.927777 177.935736 177.391382 D16 5.260366 2.706962 0.139776 -2.117116 -3.586139 D17 1.463312 1.436794 1.377567 1.231223 0.908820 D18 -174.633362 -175.974241 -177.410434 -178.821630 179.931299 D19 179.792065 -179.159827 -178.135757 -177.288572 -176.891387 D20 0.952653 1.879286 2.761823 3.452161 3.704976 D21 -0.307241 -0.412854 -0.498796 -0.509310 -0.364730 D22 -179.146653 -179.373740 -179.601215 -179.768577 -179.768367 D23 -1.168978 -1.161697 -1.137946 -1.065130 -0.869841 D24 -179.793287 -179.958008 179.865966 179.703612 179.613743 D25 175.093736 176.333128 177.676695 178.987082 -179.896897 D26 -3.530573 -2.463183 -1.319393 -0.244176 0.586687 D27 159.063686 161.021958 164.151963 168.331508 172.796726 D28 -79.638739 -77.862175 -74.963471 -71.064353 -66.898727 D29 39.344528 41.045873 43.915103 47.860658 52.166331 D30 -16.956289 -16.328124 -14.602963 -11.722959 -8.212611 D31 104.341286 104.787743 106.281602 108.881181 112.091935 D32 -136.675447 -136.304209 -134.839823 -132.193808 -128.843006 D33 -0.314338 -0.166005 -0.004028 0.159851 0.276938 D34 -179.556876 -179.553403 -179.556009 -179.583365 -179.660981 D35 178.294737 178.618126 178.982869 179.384824 179.789868 D36 -0.947801 -0.769271 -0.569112 -0.358392 -0.148050 D37 1.510881 1.232719 0.926062 0.602344 0.298426 D38 -179.573802 -179.701510 -179.839017 -179.986383 179.849712 D39 -179.249766 -179.382307 -179.523608 -179.655345 -179.763873 D40 -0.334449 -0.316536 -0.288687 -0.244073 -0.212587 D41 -1.212765 -0.951447 -0.679139 -0.429122 -0.253667 D42 177.613806 177.997879 178.413292 178.821786 179.142749 D43 179.864007 179.976412 -179.918909 -179.843871 -179.807404 D44 -1.309421 -1.074263 -0.826478 -0.592962 -0.410987 11 12 13 14 15 Eigenvalues -- -0.725050 -0.724910 -0.725455 -0.726187 -0.726959 R1 1.373224 1.374438 1.377642 1.379037 1.379341 R2 1.216444 1.215831 1.215070 1.214786 1.214908 R3 1.518152 1.518464 1.518386 1.518332 1.518290 R4 1.435163 1.432085 1.428672 1.425230 1.421915 R5 1.008623 1.008394 1.008372 1.008059 1.007643 R6 1.400561 1.401352 1.401958 1.402745 1.403782 R7 1.391277 1.390770 1.391367 1.392206 1.393257 R8 1.395781 1.395748 1.395674 1.395412 1.394951 R9 1.505315 1.506569 1.506938 1.507281 1.507584 R10 1.390276 1.390048 1.389801 1.389691 1.389665 R11 1.084306 1.084381 1.084423 1.084444 1.084464 R12 1.389416 1.389734 1.390025 1.390117 1.390018 R13 1.083577 1.083548 1.083470 1.083404 1.083331 R14 1.389459 1.388829 1.388330 1.388107 1.388099 R15 1.083153 1.083132 1.083152 1.083181 1.083228 R16 1.083688 1.082732 1.082237 1.081603 1.080824 R17 1.090447 1.090290 1.090211 1.090134 1.090069 R18 1.092714 1.092499 1.092816 1.093166 1.093514 R19 1.092789 1.094539 1.095259 1.095694 1.096066 R20 1.090380 1.090671 1.090652 1.090661 1.090698 R21 1.091371 1.091038 1.091088 1.091098 1.091108 R22 1.091186 1.091232 1.091204 1.091204 1.091188 A1 122.677880 122.910938 123.066287 123.211124 123.374985 A2 115.368940 115.196319 115.054523 114.953814 114.864460 A3 121.944655 121.884609 121.864187 121.819506 121.747488 A4 123.190843 123.530845 123.794977 124.417733 125.260774 A5 117.524170 117.433163 116.651353 116.252884 116.026950 A6 117.260679 117.726381 117.090081 116.690247 116.381741 A7 119.900201 120.176364 120.053517 119.812657 119.441819 A8 119.161740 118.965540 119.134525 119.431635 119.883493 A9 120.894702 120.855222 120.802473 120.747793 120.672053 A10 117.753350 117.855706 117.912170 117.963445 118.032943 A11 121.246918 121.320310 121.331355 121.347155 121.361911 A12 120.989450 120.823214 120.756431 120.689396 120.605099 A13 121.557252 121.455981 121.460705 121.486403 121.519864 A14 118.897890 118.957156 118.925199 118.881802 118.834669 A15 119.544821 119.582509 119.607478 119.624912 119.639335 A16 119.967823 119.944519 119.857553 119.764636 119.658894 A17 119.838825 119.830302 119.875330 119.917497 119.966519 A18 120.193214 120.224287 120.266254 120.317180 120.374124 A19 119.363693 119.485563 119.624903 119.770409 119.938628 A20 120.554324 120.487691 120.445351 120.412806 120.379628 A21 120.081130 120.026747 119.929658 119.816623 119.681557 A22 120.462327 120.392090 120.324285 120.248419 120.162204 A23 119.029563 118.833465 118.924833 119.046494 119.166025 A24 120.506105 120.772695 120.748819 120.702125 120.667198 A25 110.774039 110.711505 110.700266 110.678003 110.642169 A26 110.735026 111.187784 111.326122 111.425394 111.538573 A27 111.581229 111.935856 112.052724 112.147170 112.217419 A28 108.236575 108.122589 108.069255 107.985801 107.887687 A29 108.172134 107.505235 107.282159 107.143911 107.026640 A30 107.196161 107.191226 107.207201 107.244550 107.299889 A31 108.621193 108.604851 108.564817 108.520467 108.491246 A32 108.538710 108.515954 108.533667 108.548441 108.560397 A33 113.818125 113.888713 113.911871 113.949042 113.984198 A34 107.486862 107.480165 107.478985 107.481985 107.477071 A35 109.143898 109.254561 109.293902 109.287649 109.265256 A36 109.044574 108.904899 108.864644 108.858850 108.866373 D1 -9.075399 5.190296 7.988791 8.826360 8.686369 D2 -172.425720 171.801166 169.619095 169.742149 170.648356 D3 171.968592 -175.830405 -173.397979 -172.586652 -172.610014 D4 8.618271 -9.219536 -11.767675 -11.670863 -10.648027 D5 125.391968 124.623884 125.297650 125.125546 124.951165 D6 -118.028754 -118.826043 -118.165773 -118.350359 -118.539932 D7 3.588025 2.642442 3.279413 3.122834 2.975004 D8 -53.572457 -56.385279 -56.070727 -56.265752 -56.321909 D9 63.006821 60.164794 60.465850 60.258343 60.186994 D10 -175.376400 -178.366721 -178.088965 -178.268463 -178.298070 D11 90.000028 99.000150 108.000016 117.000122 126.000075 D12 -92.373007 -80.388493 -70.888748 -61.984231 -53.413382 D13 -106.608872 -67.574211 -53.556310 -43.840156 -35.904953 D14 71.018093 113.037146 127.554926 137.175491 144.681590 D15 177.783031 179.413899 179.604986 179.479567 179.223046 D16 -3.372373 -0.902815 -0.471463 -0.496019 -0.698488 D17 0.197945 -1.209170 -1.525065 -1.549691 -1.368229 D18 179.042542 178.474116 178.398487 178.474723 178.710237 D19 -177.558369 -179.996522 179.584670 179.646213 179.934533 D20 2.954055 0.481036 0.103329 0.267940 0.707190 D21 0.044295 0.619120 0.704472 0.671586 0.528410 D22 -179.443281 -178.903322 -178.776870 -178.706686 -178.698933 D23 -0.346300 0.960235 1.301488 1.379578 1.290162 D24 179.724544 -179.802275 -179.638270 -179.578641 -179.614201 D25 -179.194026 -178.724703 -178.622524 -178.644668 -178.787683 D26 0.876817 0.512787 0.437718 0.397112 0.307953 D27 177.075792 -175.340931 -174.200231 -174.472527 -175.099378 D28 -62.825569 -55.128099 -53.970369 -54.297048 -54.996811 D29 56.494861 64.728977 66.082272 65.937602 65.437216 D30 -4.116948 4.332996 5.721157 5.552549 4.981092 D31 115.981691 124.545828 125.951019 125.728028 125.083658 D32 -124.697879 -115.597096 -113.996339 -114.037322 -114.482315 D33 0.251277 -0.112944 -0.246825 -0.319896 -0.360703 D34 -179.884038 179.544316 179.416060 179.379522 179.392808 D35 -179.820016 -179.345755 -179.300774 -179.354690 -179.449202 D36 0.044670 0.311505 0.362111 0.344729 0.304309 D37 0.001313 -0.509783 -0.617087 -0.604027 -0.521759 D38 179.665564 179.486307 179.490847 179.542755 179.636002 D39 -179.862888 179.834322 179.721363 179.697773 179.725752 D40 -0.198637 -0.169589 -0.170703 -0.155445 -0.116488 D41 -0.146306 0.258797 0.389062 0.427532 0.435595 D42 179.333660 179.771889 179.860845 179.795398 179.651199 D43 -179.812174 -179.737311 -179.718309 -179.718366 -179.721058 D44 -0.332208 -0.224219 -0.246526 -0.350501 -0.505454 16 17 18 19 20 Eigenvalues -- -0.727665 -0.728248 -0.728685 -0.729006 -0.729195 R1 1.378926 1.378179 1.377425 1.376781 1.376383 R2 1.215227 1.215661 1.216128 1.216554 1.216844 R3 1.518401 1.518628 1.518887 1.519098 1.519250 R4 1.419069 1.416755 1.414961 1.413682 1.412924 R5 1.007231 1.006852 1.006517 1.006262 1.006100 R6 1.405040 1.406486 1.407967 1.409214 1.410031 R7 1.394388 1.395472 1.396412 1.397133 1.397584 R8 1.394401 1.393739 1.393063 1.392495 1.392134 R9 1.507873 1.508138 1.508406 1.508649 1.508813 R10 1.389696 1.389813 1.390000 1.390182 1.390304 R11 1.084475 1.084489 1.084504 1.084512 1.084517 R12 1.389773 1.389366 1.388876 1.388437 1.388140 R13 1.083269 1.083214 1.083167 1.083134 1.083115 R14 1.388261 1.388585 1.388972 1.389322 1.389564 R15 1.083287 1.083347 1.083405 1.083449 1.083479 R16 1.079997 1.079231 1.078627 1.078242 1.078043 R17 1.089990 1.089909 1.089823 1.089751 1.089704 R18 1.093861 1.094220 1.094606 1.095034 1.095475 R19 1.096356 1.096534 1.096599 1.096503 1.096266 R20 1.090700 1.090745 1.090748 1.090841 1.090906 R21 1.091134 1.091111 1.091123 1.091046 1.090993 R22 1.091210 1.091223 1.091236 1.091249 1.091255 A1 123.565305 123.777493 123.989515 124.171590 124.297490 A2 114.776056 114.696022 114.620995 114.563332 114.522374 A3 121.649161 121.520738 121.386151 121.263766 121.179837 A4 126.272114 127.325247 128.290132 129.055897 129.540161 A5 115.853890 115.679805 115.485620 115.315878 115.193310 A6 116.106189 115.827139 115.554662 115.334870 115.195311 A7 118.987364 118.505298 118.067389 117.725295 117.513066 A8 120.437653 121.029243 121.576782 122.010503 122.282922 A9 120.574980 120.463908 120.352572 120.261570 120.203149 A10 118.114138 118.197042 118.270626 118.325404 118.358941 A11 121.378717 121.401114 121.432266 121.471248 121.504965 A12 120.507099 120.401817 120.297090 120.203339 120.136089 A13 121.557571 121.600437 121.644721 121.683910 121.710370 A14 118.786466 118.740549 118.699218 118.666652 118.644997 A15 119.651158 119.655661 119.654062 119.648493 119.644382 A16 119.548662 119.439012 119.339428 119.260535 119.209802 A17 120.017692 120.062831 120.099204 120.125957 120.142835 A18 120.433370 120.497988 120.561247 120.613437 120.647340 A19 120.113285 120.282649 120.431538 120.546197 120.619063 A20 120.346762 120.319357 120.299822 120.286282 120.277843 A21 119.539776 119.397865 119.268576 119.167501 119.103089 A22 120.080989 120.010810 119.957861 119.920955 119.898296 A23 119.264237 119.311774 119.297345 119.240864 119.191123 A24 120.648649 120.670114 120.737534 120.833229 120.908874 A25 110.611950 110.580051 110.550934 110.524864 110.507755 A26 111.646826 111.754769 111.871135 111.982927 112.087628 A27 112.268391 112.297019 112.300015 112.282603 112.240558 A28 107.778427 107.657388 107.516309 107.358383 107.199986 A29 106.937150 106.880089 106.855436 106.877673 106.943485 A30 107.357740 107.420403 107.485687 107.544605 107.585734 A31 108.464281 108.445230 108.434824 108.438654 108.456312 A32 108.565156 108.556872 108.542389 108.521857 108.498050 A33 114.031134 114.085102 114.136506 114.178884 114.202393 A34 107.478050 107.478354 107.480416 107.478967 107.477361 A35 109.233815 109.187453 109.146578 109.084767 109.036326 A36 108.870053 108.886967 108.896969 108.932415 108.963861 D1 7.781795 6.481566 5.029219 3.419673 1.700908 D2 171.958363 173.522003 175.146456 176.841077 178.447907 D3 -173.323683 -174.380617 -175.629135 -176.993599 -178.496925 D4 -9.147115 -7.340180 -5.511898 -3.572195 -1.749925 D5 124.931017 124.422306 124.273577 123.230063 122.400852 D6 -118.570958 -119.094098 -119.253831 -120.308063 -121.142480 D7 2.983484 2.512078 2.389007 1.393670 0.597957 D8 -56.151057 -56.418385 -56.365853 -57.169948 -57.790177 D9 60.346969 60.065211 60.106739 59.291926 58.666492 D10 -178.098589 -178.328613 -178.250423 -179.006341 -179.593071 D11 134.999975 144.000016 152.999993 162.000019 170.999987 D12 -44.984196 -36.450958 -27.654522 -18.588981 -9.337478 D13 -29.141708 -23.024054 -17.111500 -11.420348 -5.746959 D14 150.874121 156.524972 162.233985 167.990651 173.915576 D15 178.936932 178.765649 178.809942 179.068850 179.495336 D16 -0.985534 -1.175231 -1.141683 -0.898006 -0.480970 D17 -1.078919 -0.786017 -0.543881 -0.352912 -0.174550 D18 178.998614 179.273104 179.504493 179.680232 179.849144 D19 -179.674366 -179.357040 -179.243608 -179.350150 -179.640289 D20 1.219988 1.619215 1.729195 1.452592 0.830489 D21 0.341716 0.183184 0.087114 0.046218 0.013398 D22 -178.763930 -178.840562 -178.940083 -179.151040 -179.515824 D23 1.098778 0.869805 0.639349 0.424605 0.217512 D24 -179.701639 -179.798810 -179.876990 -179.930445 -179.965090 D25 -178.978052 -179.188702 -179.408456 -179.608105 -179.805847 D26 0.221532 0.142684 0.075205 0.036845 0.011551 D27 -175.897481 -176.732244 -177.539021 -178.392080 -179.220378 D28 -55.881536 -56.819293 -57.747094 -58.743610 -59.714723 D29 64.739358 63.979685 63.221960 62.369941 61.497664 D30 4.181892 3.328167 2.510323 1.641679 0.803731 D31 124.197837 123.241118 122.302249 121.290149 120.309386 D32 -115.181269 -115.959904 -116.728697 -117.596300 -118.478227 D33 -0.370307 -0.340579 -0.269486 -0.183297 -0.095888 D34 179.439320 179.510375 179.604813 179.720268 179.850628 D35 -179.563105 -179.665970 -179.748319 -179.824836 -179.911501 D36 0.246522 0.184985 0.125980 0.078728 0.035015 D37 -0.403091 -0.291029 -0.208736 -0.137892 -0.072800 D38 179.750737 179.840104 179.884222 179.913666 179.951336 D39 179.788088 179.858679 179.917559 179.959026 179.980961 D40 -0.058083 -0.010188 0.010518 0.010584 0.005097 D41 0.413779 0.365659 0.296330 0.203826 0.112636 D42 179.506881 179.375952 179.309294 179.388079 179.633620 D43 -179.738806 -179.764269 -179.795676 -179.847159 -179.911220 D44 -0.645704 -0.753976 -0.782712 -0.662907 -0.390235 21 22 23 24 25 Eigenvalues -- -0.729255 -0.729193 -0.729003 -0.728684 -0.728249 R1 1.376250 1.376379 1.376788 1.377415 1.378183 R2 1.216940 1.216840 1.216554 1.216137 1.215667 R3 1.519308 1.519255 1.519099 1.518851 1.518614 R4 1.412667 1.412933 1.413706 1.415010 1.416778 R5 1.006042 1.006105 1.006269 1.006520 1.006852 R6 1.410322 1.410016 1.409195 1.407958 1.406500 R7 1.397739 1.397582 1.397130 1.396397 1.395461 R8 1.392006 1.392134 1.392504 1.393045 1.393722 R9 1.508872 1.508806 1.508622 1.508423 1.508145 R10 1.390345 1.390305 1.390176 1.390019 1.389832 R11 1.084518 1.084515 1.084513 1.084501 1.084487 R12 1.388038 1.388144 1.388445 1.388861 1.389349 R13 1.083109 1.083117 1.083136 1.083170 1.083215 R14 1.389649 1.389564 1.389326 1.388993 1.388594 R15 1.083488 1.083478 1.083448 1.083403 1.083345 R16 1.077989 1.078048 1.078240 1.078627 1.079229 R17 1.089685 1.089704 1.089749 1.089823 1.089905 R18 1.095905 1.096262 1.096512 1.096596 1.096539 R19 1.095903 1.095473 1.095028 1.094603 1.094224 R20 1.090965 1.091018 1.091041 1.091090 1.091132 R21 1.090930 1.090882 1.090848 1.090796 1.090731 R22 1.091267 1.091252 1.091249 1.091230 1.091209 A1 124.344378 124.298693 124.173437 123.988137 123.775809 A2 114.507203 114.522698 114.561257 114.625900 114.701532 A3 121.148417 121.178236 121.264025 121.382976 121.516817 A4 129.706688 129.541159 129.055366 128.287086 127.318549 A5 115.145123 115.191178 115.309654 115.489870 115.685816 A6 115.148188 115.198334 115.340653 115.553650 115.824722 A7 117.439954 117.512348 117.725681 118.065404 118.504152 A8 122.378079 122.282956 122.009055 121.578215 121.030543 A9 120.181968 120.203775 120.262660 120.353045 120.463857 A10 118.371086 118.359902 118.325710 118.271440 118.196590 A11 121.516953 121.503865 121.472716 121.435325 121.402406 A12 120.111961 120.136230 120.201563 120.293217 120.400970 A13 121.719533 121.709066 121.683450 121.644384 121.600987 A14 118.636508 118.644790 118.665203 118.700054 118.741054 A15 119.643959 119.645893 119.650415 119.653597 119.654641 A16 119.192191 119.210239 119.260253 119.339040 119.438900 A17 120.149273 120.142842 120.126621 120.098229 120.060867 A18 120.658536 120.646895 120.613056 120.562619 120.500068 A19 120.644178 120.619236 120.546794 120.431718 120.282336 A20 120.274927 120.277320 120.285619 120.300651 120.321394 A21 119.080895 119.103438 119.167567 119.267568 119.396156 A22 119.891045 119.897396 119.919709 119.957272 120.011349 A23 119.170845 119.190901 119.244788 119.298532 119.309857 A24 120.938111 120.910015 120.830531 120.736898 120.671335 A25 110.502308 110.508330 110.525225 110.547514 110.579428 A26 112.175404 112.241586 112.281954 112.297821 112.294097 A27 112.173536 112.084372 111.984661 111.876566 111.760787 A28 107.053977 106.943711 106.875450 106.856552 106.881560 A29 107.058060 107.201568 107.361264 107.513175 107.653993 A30 107.599835 107.585751 107.542428 107.487774 107.419615 A31 108.475179 108.495172 108.522562 108.542756 108.555470 A32 108.476659 108.457048 108.440147 108.436752 108.443396 A33 114.210226 114.204035 114.176323 114.139049 114.088995 A34 107.481303 107.477699 107.478750 107.475065 107.475038 A35 108.991090 108.957432 108.933277 108.905003 108.885384 A36 108.999782 109.042852 109.084601 109.138549 109.191240 D1 0.004757 -1.651785 -3.443382 -5.044785 -6.504768 D2 -179.984459 -178.442261 -176.854238 -175.163437 -173.528128 D3 -179.977884 178.568924 176.964920 175.577883 174.364527 D4 0.032900 1.778448 3.554064 5.459230 7.341168 D5 121.602718 120.858732 120.376562 119.680430 118.955745 D6 -121.937302 -122.685354 -123.160636 -123.852077 -124.566340 D7 -0.161159 -0.872425 -1.325078 -1.974701 -2.649980 D8 -58.380535 -58.928156 -59.228245 -59.714811 -60.196648 D9 58.079445 57.527758 57.234557 56.752682 56.281267 D10 179.855588 179.340687 179.070116 178.630058 178.197627 D11 179.999977 -170.999968 -161.999957 -152.999987 -143.999952 D12 -0.000201 9.348716 18.585934 27.662482 36.435878 D13 -0.010807 5.790319 11.409204 17.113359 23.007955 D14 179.989015 -173.860997 -168.004905 -162.224171 -156.556215 D15 -179.996636 -179.480791 -179.072581 -178.824323 -178.795411 D16 0.002810 0.498526 0.889458 1.126687 1.137821 D17 0.003538 0.178119 0.352220 0.521654 0.771316 D18 -179.997017 -179.842564 -179.685742 -179.527336 -179.295452 D19 179.998837 179.626338 179.353468 179.251939 179.382264 D20 -0.001730 -0.841876 -1.450769 -1.723498 -1.604480 D21 -0.001346 -0.015832 -0.046083 -0.070634 -0.173394 D22 179.998088 179.515954 179.149680 178.953930 178.839862 D23 -0.002987 -0.217844 -0.423227 -0.625931 -0.860811 D24 179.998132 179.964973 179.929491 179.886012 179.804366 D25 179.997560 179.802547 179.614235 179.422478 179.205261 D26 -0.001322 -0.014636 -0.033047 -0.065579 -0.129561 D27 -179.981594 179.199340 178.362662 177.480930 176.681807 D28 -60.606459 -61.517350 -62.402353 -63.282408 -64.030612 D29 60.639338 59.693442 58.709159 57.691688 56.769580 D30 0.017843 -0.821705 -1.676002 -2.569039 -3.386418 D31 119.392977 118.461604 117.558983 116.667623 115.901163 D32 -119.361226 -120.327604 -121.329506 -122.358281 -123.298645 D33 0.000199 0.091862 0.181818 0.270808 0.342312 D34 -179.998947 -179.852298 -179.723350 -179.608517 -179.511088 D35 179.999069 179.907254 179.825700 179.754086 179.671180 D36 -0.000076 -0.036905 -0.079468 -0.125240 -0.182219 D37 0.002102 0.077995 0.138770 0.201184 0.284064 D38 -179.998829 -179.949154 -179.913040 -179.890945 -179.839383 D39 -179.998756 -179.978135 -179.956535 -179.920064 -179.863194 D40 0.000313 -0.005283 -0.008345 -0.012193 0.013359 D41 -0.001522 -0.114645 -0.204053 -0.297663 -0.364423 D42 179.999055 -179.638231 -179.386840 -179.307972 -179.364052 D43 179.999398 179.912188 179.847183 179.793520 179.757885 D44 -0.000025 0.388601 0.664395 0.783210 0.758257 26 27 28 29 30 Eigenvalues -- -0.727667 -0.726963 -0.726190 -0.725452 -0.724908 R1 1.378947 1.379342 1.379077 1.377636 1.374382 R2 1.215228 1.214903 1.214814 1.215061 1.215842 R3 1.518376 1.518314 1.518291 1.518397 1.518499 R4 1.419079 1.421888 1.425110 1.428679 1.432095 R5 1.007235 1.007651 1.008060 1.008374 1.008392 R6 1.405071 1.403779 1.402741 1.401946 1.401332 R7 1.394371 1.393274 1.392255 1.391368 1.390794 R8 1.394381 1.394974 1.395422 1.395676 1.395764 R9 1.507864 1.507580 1.507249 1.506965 1.506562 R10 1.389705 1.389655 1.389675 1.389800 1.390041 R11 1.084476 1.084462 1.084445 1.084424 1.084381 R12 1.389768 1.390034 1.390131 1.390027 1.389738 R13 1.083268 1.083331 1.083399 1.083470 1.083547 R14 1.388265 1.388066 1.388059 1.388326 1.388824 R15 1.083285 1.083230 1.083186 1.083152 1.083137 R16 1.079995 1.080820 1.081614 1.082237 1.082737 R17 1.089988 1.090064 1.090139 1.090205 1.090295 R18 1.096359 1.096073 1.095725 1.095251 1.094526 R19 1.093859 1.093506 1.093185 1.092826 1.092509 R20 1.091089 1.091126 1.091133 1.091128 1.091068 R21 1.090755 1.090675 1.090637 1.090598 1.090629 R22 1.091200 1.091184 1.091190 1.091207 1.091231 A1 123.562918 123.372751 123.206301 123.066264 122.908273 A2 114.785504 114.868856 114.953775 115.052322 115.197393 A3 121.642654 121.745172 121.823606 121.865502 121.886311 A4 126.264276 125.257117 124.399670 123.796524 123.551261 A5 115.858876 116.025204 116.260073 116.652031 117.462253 A6 116.100785 116.378658 116.684060 117.086704 117.748379 A7 118.989102 119.441810 119.817989 120.057986 120.171720 A8 120.437074 119.885242 119.431306 119.131744 118.970327 A9 120.573821 120.670261 120.742760 120.800854 120.855310 A10 118.114606 118.034635 117.967078 117.913810 117.855386 A11 121.375543 121.359661 121.347066 121.333863 121.323736 A12 120.509802 120.605651 120.685847 120.752286 120.820060 A13 121.557775 121.518092 121.486069 121.460205 121.456662 A14 118.785697 118.837662 118.879119 118.924965 118.956217 A15 119.651703 119.637991 119.627789 119.608180 119.582823 A16 119.548284 119.659017 119.762058 119.856866 119.944361 A17 120.017719 119.965372 119.920520 119.875551 119.829916 A18 120.433727 120.375155 120.316746 120.266728 120.224847 A19 120.113438 119.939604 119.773737 119.625164 119.485525 A20 120.347115 120.379866 120.411997 120.444547 120.487803 A21 119.539277 119.680330 119.814087 119.930201 120.026673 A22 120.081825 120.162841 120.249232 120.325112 120.392107 A23 119.264204 119.163043 119.038594 118.925138 118.831694 A24 120.647778 120.669474 120.709104 120.747740 120.774450 A25 110.613863 110.645261 110.679532 110.698643 110.711522 A26 112.265467 112.215445 112.149535 112.053033 111.936320 A27 111.646619 111.531492 111.433242 111.329329 111.192135 A28 106.938580 107.024688 107.134221 107.280612 107.504439 A29 107.778717 107.894717 107.985054 108.069437 108.120962 A30 107.357353 107.301275 107.242398 107.206540 107.188508 A31 108.563750 108.560478 108.548332 108.530637 108.516358 A32 108.464286 108.484455 108.525001 108.564583 108.600264 A33 114.037134 113.985659 113.942819 113.911296 113.883803 A34 107.472170 107.476072 107.476593 107.484429 107.484740 A35 108.882386 108.865052 108.855993 108.852038 108.901395 A36 109.222053 109.272636 109.297563 109.305251 109.263091 D1 -7.815965 -8.687738 -8.825376 -7.965665 -5.000800 D2 -171.955767 -170.617289 -169.680704 -169.591173 -171.979806 D3 173.256754 172.616259 172.621785 173.462518 176.012897 D4 9.116952 10.686708 11.766457 11.837009 9.033891 D5 119.085084 118.393004 117.961323 117.645408 118.462229 D6 -124.424618 -125.102914 -125.518576 -125.813329 -124.984538 D7 -2.488160 -3.121272 -3.503993 -3.781071 -2.998806 D8 -59.864953 -60.326445 -60.613613 -60.945331 -60.535484 D9 56.625346 56.177638 55.906488 55.595932 56.017749 D10 178.561803 178.159280 177.921071 177.628190 178.003480 D11 -134.999943 -125.999895 -116.999985 -107.999942 -98.999955 D12 44.982222 53.407833 61.982401 70.892940 80.413749 D13 29.106331 35.872809 43.781895 53.552258 67.944404 D14 -150.911504 -144.719463 -137.235719 -127.554860 -112.641892 D15 -178.949911 -179.221066 -179.474797 -179.597921 -179.401692 D16 0.970114 0.695275 0.490876 0.475517 0.924703 D17 1.067949 1.375963 1.556404 1.527954 1.195809 D18 -179.012026 -178.707696 -178.477923 -178.398608 -178.477796 D19 179.687133 -179.934402 -179.647115 -179.588610 179.974332 D20 -1.212163 -0.712871 -0.279970 -0.100468 -0.503075 D21 -0.330987 -0.534068 -0.674366 -0.704193 -0.616102 D22 178.769718 178.687462 178.692779 178.783949 178.906492 D23 -1.095322 -1.297169 -1.384390 -1.306682 -0.947420 D24 179.706787 179.616253 179.583523 179.635332 179.810097 D25 178.983932 178.785831 178.649699 178.620327 178.727909 D26 -0.213959 -0.300746 -0.382387 -0.437659 -0.514574 D27 175.858427 175.123433 174.505609 174.290590 175.485795 D28 -64.777232 -65.414836 -65.914192 -65.994777 -64.584802 D29 55.840959 55.014600 54.324827 54.059457 55.272116 D30 -4.223448 -4.962362 -5.529646 -5.633899 -4.178176 D31 115.140893 114.499369 114.050554 114.080735 115.751227 D32 -124.240915 -125.071195 -125.710427 -125.865031 -124.391855 D33 0.374653 0.364823 0.318742 0.251103 0.111072 D34 -179.437236 -179.390432 -179.383103 -179.413494 -179.549228 D35 179.565735 179.444230 179.343718 179.302773 179.348897 D36 -0.246155 -0.311025 -0.358127 -0.361824 -0.311403 D37 0.398346 0.519938 0.609244 0.616107 0.500947 D38 -179.752387 -179.643089 -179.544501 -179.491486 -179.494601 D39 -179.790562 -179.725827 -179.690109 -179.720625 -179.840108 D40 0.058704 0.111146 0.156146 0.171783 0.164344 D41 -0.416490 -0.432981 -0.430792 -0.390318 -0.250540 D42 -179.504589 -179.642643 -179.787247 -179.869035 -179.763769 D43 179.733024 179.728900 179.722025 179.716714 179.745029 D44 0.644925 0.519238 0.365570 0.237997 0.231799 31 32 33 34 35 Eigenvalues -- -0.725046 -0.725878 -0.726590 -0.726791 -0.726379 R1 1.373252 1.375739 1.375936 1.375313 1.374764 R2 1.216436 1.216105 1.216107 1.216182 1.216221 R3 1.518145 1.517880 1.517973 1.518185 1.518483 R4 1.435174 1.433420 1.430377 1.427420 1.425127 R5 1.008626 1.008861 1.008594 1.008249 1.008071 R6 1.400554 1.401174 1.402153 1.403147 1.404061 R7 1.391276 1.392191 1.393451 1.394921 1.396487 R8 1.395773 1.395919 1.396474 1.397238 1.398071 R9 1.505307 1.504324 1.503799 1.503671 1.503932 R10 1.390275 1.390118 1.389642 1.389006 1.388321 R11 1.084306 1.084312 1.084329 1.084348 1.084365 R12 1.389421 1.389416 1.389575 1.389810 1.390053 R13 1.083578 1.083518 1.083462 1.083409 1.083356 R14 1.389460 1.389244 1.388541 1.387627 1.386647 R15 1.083153 1.083166 1.083171 1.083173 1.083176 R16 1.083690 1.084111 1.084307 1.084424 1.084517 R17 1.090438 1.090444 1.090501 1.090607 1.090748 R18 1.092792 1.092740 1.092885 1.092989 1.092970 R19 1.092722 1.092710 1.092296 1.091719 1.091127 R20 1.091358 1.091381 1.090790 1.090108 1.089501 R21 1.090397 1.090433 1.091003 1.091629 1.092161 R22 1.091173 1.091082 1.091066 1.091163 1.091311 A1 122.675289 122.714033 122.911119 123.155774 123.390478 A2 115.373100 115.319988 115.208187 115.039102 114.841587 A3 121.942876 121.950955 121.866107 121.796716 121.766305 A4 123.188865 123.282900 124.164794 125.402744 126.776717 A5 117.521152 116.713629 116.576897 116.619739 116.555094 A6 117.254333 116.375068 116.203659 116.186511 116.021599 A7 119.901697 120.176482 120.749718 121.480331 122.310727 A8 119.162852 118.901273 118.431733 117.854145 117.195962 A9 120.892138 120.830990 120.738786 120.621589 120.480664 A10 117.755932 117.671569 117.553758 117.431146 117.319680 A11 121.243883 121.384223 121.801356 122.329866 122.864458 A12 120.989812 120.936876 120.644861 120.227829 119.765441 A13 121.556830 121.705293 121.892337 122.096698 122.306229 A14 118.897619 118.775411 118.630195 118.476963 118.318956 A15 119.545514 119.517541 119.473068 119.418791 119.363936 A16 119.966641 119.887658 119.800951 119.706934 119.604753 A17 119.838518 119.884605 119.923551 119.961335 120.002896 A18 120.194702 120.227704 120.274991 120.330189 120.389468 A19 119.364170 119.362589 119.347852 119.323508 119.294893 A20 120.553726 120.584557 120.616927 120.650312 120.683684 A21 120.081234 120.051306 120.032597 120.021751 120.014808 A22 120.463409 120.535037 120.653681 120.802005 120.970413 A23 119.030573 119.128351 119.109073 119.039655 118.949591 A24 120.503994 120.333891 120.233046 120.152270 120.071821 A25 110.776524 110.809908 110.729774 110.566728 110.352944 A26 111.578519 111.343810 111.206434 111.147922 111.148349 A27 110.732748 110.566672 110.647432 110.878956 111.177581 A28 108.173837 108.318464 108.308139 108.235830 108.142474 A29 108.236922 108.470928 108.707603 108.898004 109.034116 A30 107.196711 107.203306 107.121322 106.994527 106.864199 A31 108.537452 108.527763 108.523878 108.546851 108.579335 A32 108.620326 108.626558 108.585571 108.574609 108.610238 A33 113.821743 113.817094 113.894328 113.916202 113.853068 A34 107.484920 107.475142 107.471922 107.528974 107.636828 A35 109.050193 109.108016 109.264852 109.395448 109.478653 A36 109.138425 109.098004 108.908003 108.689138 108.503349 D1 9.096332 11.434101 9.262955 5.166608 0.102549 D2 172.400112 169.142604 168.691816 169.280572 170.464510 D3 -171.960437 -169.951776 -172.104163 -175.872426 179.644847 D4 -8.656656 -12.243273 -12.675302 -11.758462 -9.993193 D5 118.187640 118.540074 123.994669 129.873437 135.052033 D6 -125.236544 -124.897604 -119.471190 -113.518194 -108.174387 D7 -3.437826 -3.149284 2.055484 7.734983 12.825408 D8 -62.860619 -62.834166 -57.356719 -51.150025 -45.397453 D9 53.715197 53.728156 59.177422 65.458343 71.376127 D10 175.513915 175.476476 -179.295905 -173.288479 -167.624078 D11 -89.999980 -80.999894 -71.999874 -62.999960 -54.000029 D12 92.371928 102.444306 111.224002 119.397009 127.288929 D13 106.654832 121.222387 128.501888 132.824988 135.593362 D14 -70.973260 -55.333413 -48.274237 -44.778043 -43.117680 D15 -177.792395 -177.408343 -177.936768 -178.924427 179.886037 D16 3.368078 3.567964 2.121664 -0.138139 -2.706334 D17 -0.206073 -0.919896 -1.235286 -1.387143 -1.444280 D18 -179.045599 -179.943589 178.823146 177.399145 175.963349 D19 177.564133 176.903178 177.289480 178.128231 179.151680 D20 -2.950777 -3.694896 -3.454350 -2.766730 -1.887780 D21 -0.039769 0.370664 0.512989 0.503655 0.415749 D22 179.445321 179.772590 179.769159 179.608694 179.376288 D23 0.352569 0.876904 1.067088 1.145029 1.168167 D24 -179.717898 -179.607416 -179.700378 -179.860772 179.959768 D25 179.195198 179.905196 -178.990633 -177.668019 -176.323459 D26 -0.875269 -0.579125 0.241901 1.326181 2.468142 D27 -177.060432 -172.745036 -168.312641 -164.234494 -160.975424 D28 -56.477469 -52.114036 -47.840950 -44.001997 -41.001804 D29 62.840358 66.949453 71.083942 74.877153 77.909343 D30 4.137518 8.263020 11.747573 14.518730 16.371256 D31 124.720481 128.894020 132.219264 134.751226 136.344876 D32 -115.961692 -112.042491 -108.855844 -106.369623 -104.743977 D33 -0.252009 -0.274717 -0.159187 0.004392 0.165298 D34 179.883019 179.659820 179.582616 179.554218 179.550140 D35 179.818906 -179.786885 -179.385422 -178.980620 -178.614103 D36 -0.046066 0.147652 0.356380 0.569206 0.770739 D37 -0.004402 -0.306033 -0.603496 -0.931435 -1.236868 D38 -179.665429 -179.853746 179.985613 179.834021 179.698629 D39 179.860085 179.759658 179.655621 179.520425 179.380710 D40 0.199058 0.211944 0.244731 0.285881 0.316207 D41 0.147519 0.257268 0.428135 0.681948 0.954515 D42 -179.329941 -179.137428 -178.819675 -178.413164 -177.994435 D43 179.810177 179.807436 179.842529 179.921390 -179.974609 D44 0.332717 0.412740 0.594720 0.826278 1.076441 36 37 38 39 40 Eigenvalues -- -0.725350 -0.723790 -0.721836 -0.719679 -0.717581 R1 1.374815 1.375633 1.377037 1.378711 1.380226 R2 1.216150 1.215916 1.215507 1.214925 1.214116 R3 1.518818 1.519180 1.519609 1.520189 1.521092 R4 1.423769 1.423186 1.423211 1.423709 1.424858 R5 1.008128 1.008390 1.008715 1.008945 1.008901 R6 1.404924 1.405786 1.406702 1.407724 1.408940 R7 1.398052 1.399603 1.401077 1.402433 1.403577 R8 1.398896 1.399665 1.400350 1.400885 1.401292 R9 1.504448 1.505214 1.506139 1.507203 1.508336 R10 1.387664 1.387069 1.386578 1.386246 1.386126 R11 1.084371 1.084362 1.084334 1.084275 1.084164 R12 1.390214 1.390270 1.390163 1.389838 1.389138 R13 1.083298 1.083233 1.083161 1.083083 1.083006 R14 1.385713 1.384829 1.384046 1.383395 1.382956 R15 1.083180 1.083185 1.083185 1.083180 1.083163 R16 1.084619 1.084760 1.084953 1.085201 1.085484 R17 1.090873 1.090954 1.090991 1.090970 1.090957 R18 1.092859 1.092656 1.092353 1.091931 1.091183 R19 1.090559 1.090007 1.089447 1.088831 1.088224 R20 1.089040 1.088606 1.088272 1.088014 1.087893 R21 1.092559 1.092911 1.093164 1.093334 1.093396 R22 1.091465 1.091646 1.091813 1.091956 1.092019 A1 123.612916 123.836388 124.095368 124.445331 124.972569 A2 114.638050 114.407806 114.159943 113.867529 113.514890 A3 121.748353 121.747451 121.722482 121.651681 121.477066 A4 128.180546 129.609624 131.099948 132.700202 134.457582 A5 116.209874 115.570779 114.728947 113.787547 112.855280 A6 115.549407 114.752846 113.727477 112.593207 111.499882 A7 123.214079 124.167754 125.148030 126.142693 127.166806 A8 116.469868 115.697977 114.906461 114.119453 113.343195 A9 120.315985 120.125997 119.914065 119.680819 119.422764 A10 117.221293 117.136170 117.059512 116.989983 116.915606 A11 123.375165 123.858019 124.330276 124.820332 125.412170 A12 119.289177 118.816229 118.354855 117.906940 117.436843 A13 122.521209 122.742995 122.973978 123.213842 123.474149 A14 118.157739 117.994012 117.829405 117.670799 117.516778 A15 119.306885 119.245969 119.177970 119.097384 118.995535 A16 119.490768 119.363350 119.223634 119.075331 118.920189 A17 120.046489 120.097036 120.150643 120.207518 120.259759 A18 120.458313 120.533547 120.618225 120.708972 120.813105 A19 119.265598 119.237591 119.209955 119.179762 119.136471 A20 120.722562 120.764940 120.816698 120.876574 120.960335 A21 120.002903 119.986675 119.961892 119.933387 119.896130 A22 121.156127 121.359524 121.581112 121.823291 122.102435 A23 118.859911 118.776559 118.710568 118.662558 118.643281 A24 119.973695 119.851988 119.695492 119.501817 119.244817 A25 110.123893 109.897402 109.687837 109.499305 109.323674 A26 111.183052 111.231028 111.288976 111.361794 111.512236 A27 111.498285 111.814613 112.107045 112.341210 112.496871 A28 108.041523 107.951506 107.880604 107.845102 107.878505 A29 109.130584 109.196297 109.231444 109.244951 109.168449 A30 106.737348 106.617411 106.505204 106.403260 106.312820 A31 108.612131 108.646364 108.670311 108.671371 108.633963 A32 108.681110 108.789003 108.903635 109.015970 109.045986 A33 113.743449 113.573800 113.404203 113.259490 113.250088 A34 107.758737 107.918902 108.074674 108.211431 108.268370 A35 109.517702 109.537682 109.533219 109.509444 109.476016 A36 108.361666 108.227078 108.123706 108.056215 108.053768 D1 -5.284043 -10.538763 -15.216052 -18.792004 -20.065879 D2 171.745960 172.622759 173.029824 173.234193 173.811976 D3 175.011857 170.498668 166.476500 163.349544 162.082087 D4 -7.958140 -6.339810 -5.277625 -4.624259 -4.040057 D5 139.123590 143.289360 146.772365 149.727467 151.125899 D6 -103.900999 -99.465816 -95.719503 -92.537060 -91.074724 D7 16.896808 21.126330 24.711555 27.792931 29.267046 D8 -40.586624 -35.697299 -31.579865 -28.197902 -26.810349 D9 76.388787 81.547524 85.928267 89.537570 90.989028 D10 -162.813406 -157.860330 -153.640675 -150.132439 -148.669202 D11 -45.000075 -36.000159 -27.000198 -18.000127 -9.000124 D12 135.094251 142.951176 150.947710 159.224380 167.971481 D13 137.953345 140.859470 144.818978 150.082174 157.257838 D14 -41.952330 -40.189194 -37.233114 -32.693318 -25.770558 D15 178.623804 177.414543 176.358153 175.626890 175.537359 D16 -5.299112 -7.659886 -9.558348 -10.628327 -10.201391 D17 -1.474009 -1.492935 -1.494485 -1.457260 -1.270219 D18 174.603075 173.432636 172.589014 172.287522 172.991030 D19 -179.775471 -178.759153 -177.859748 -177.195351 -176.992753 D20 -0.941618 -0.017753 0.833002 1.520205 1.878832 D21 0.315945 0.237687 0.204466 0.224955 0.236831 D22 179.149799 178.979087 178.897217 178.940511 179.108416 D23 1.172619 1.162865 1.122954 1.036828 0.847492 D24 179.792663 179.649025 179.537170 179.478310 179.493157 D25 -175.071472 -174.028309 -173.326274 -173.153797 -173.884027 D26 3.548572 4.457850 5.087942 5.287685 4.761638 D27 -158.956753 -158.211415 -158.748557 -160.756907 -164.600230 D28 -39.237816 -38.722155 -39.447038 -41.575816 -45.397497 D29 79.747688 80.353906 79.721826 77.671357 73.944455 D30 17.043362 16.634279 15.264016 12.935447 9.634063 D31 136.762299 136.123540 134.565535 132.116539 128.836795 D32 -104.252197 -104.800400 -106.265601 -108.636289 -111.821253 D33 0.320037 0.459981 0.580635 0.662451 0.655052 D34 179.557952 179.568862 179.590823 179.629529 179.704106 D35 -178.284746 -178.008016 -177.813175 -177.757915 -177.971691 D36 0.953169 1.100865 1.197012 1.209162 1.077363 D37 -1.518817 -1.752741 -1.904388 -1.924486 -1.711514 D38 179.568659 179.442556 179.327296 179.242490 179.256425 D39 179.246470 179.142357 179.090173 179.113767 179.244866 D40 0.333946 0.337654 0.321856 0.280743 0.212804 D41 1.213638 1.422210 1.535975 1.509749 1.295811 D42 -177.607361 -177.305852 -177.144151 -177.195298 -177.569203 D43 -179.865864 -179.763607 -179.684977 -179.646006 -179.661624 D44 1.313137 1.508331 1.634896 1.648947 1.473363 41 Eigenvalues -- -0.716010 R1 1.379789 R2 1.213130 R3 1.523003 R4 1.426726 R5 1.007960 R6 1.410714 R7 1.404613 R8 1.401614 R9 1.509883 R10 1.386306 R11 1.083936 R12 1.387763 R13 1.082930 R14 1.382748 R15 1.083116 R16 1.085860 R17 1.090931 R18 1.089331 R19 1.087894 R20 1.088424 R21 1.093050 R22 1.091613 A1 125.984217 A2 113.142096 A3 120.872206 A4 136.698998 A5 112.181955 A6 110.703219 A7 128.375784 A8 112.498541 A9 119.106250 A10 116.795771 A11 126.342133 A12 116.818059 A13 123.811865 A14 117.358839 A15 118.827044 A16 118.750328 A17 120.307301 A18 120.941059 A19 119.045630 A20 121.090127 A21 119.863128 A22 122.485210 A23 118.652855 A24 118.860324 A25 109.101982 A26 111.937750 A27 112.400040 A28 108.215587 A29 108.814400 A30 106.230297 A31 108.404156 A32 108.670177 A33 113.963314 A34 107.906481 A35 109.406973 A36 108.325931 D1 -11.162265 D2 177.217127 D3 169.280132 D4 -2.340476 D5 145.104010 D6 -97.865229 D7 23.023754 D8 -34.478919 D9 82.551842 D10 -156.559174 D11 -0.000074 D12 178.361277 D13 171.705647 D14 -9.933002 D15 177.756652 D16 -4.746001 D17 -0.510578 D18 176.986769 D19 -178.438228 D20 1.094336 D21 0.091513 D22 179.624077 D23 0.323571 D24 179.770096 D25 -177.417743 D26 2.028782 D27 -174.326180 D28 -54.582755 D29 64.883807 D30 3.170674 D31 122.914099 D32 -117.619338 D33 0.303789 D34 179.891042 D35 -179.135113 D36 0.452141 D37 -0.729859 D38 179.654959 D39 179.685599 D40 0.070417 D41 0.547648 D42 -178.983987 D43 -179.832351 D44 0.636015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389296 0.329563 0.079042 2 7 0 0.148893 -0.393169 1.123947 3 6 0 1.307948 -0.314877 1.952205 4 6 0 2.343834 0.642236 1.920736 5 6 0 3.351664 0.514528 2.886390 6 6 0 3.380515 -0.488040 3.843400 7 6 0 2.361816 -1.430394 3.853831 8 6 0 1.345399 -1.330591 2.921668 9 1 0 0.541085 -2.059776 2.943145 10 1 0 2.349755 -2.232970 4.581063 11 1 0 4.188891 -0.533979 4.562535 12 1 0 4.154200 1.242897 2.868156 13 6 0 2.500372 1.758606 0.916266 14 1 0 3.449308 2.267082 1.092630 15 1 0 2.497971 1.387774 -0.108000 16 1 0 1.695066 2.487459 0.977655 17 8 0 -0.020920 1.423002 -0.295624 18 6 0 -1.551882 -0.379497 -0.602987 19 1 0 -2.274398 0.370786 -0.918761 20 1 0 -1.177875 -0.883509 -1.497890 21 1 0 -2.049535 -1.120394 0.025528 22 1 0 -0.345722 -1.256737 1.283916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.379789 0.000000 3 C 2.608577 1.426726 0.000000 4 C 3.310528 2.554349 1.410714 0.000000 5 C 4.680833 3.766678 2.395286 1.401614 0.000000 6 C 5.389837 4.224666 2.811075 2.459445 1.386306 7 C 4.991502 3.664032 2.443604 2.834250 2.387146 8 C 3.720995 2.354185 1.404613 2.427094 2.725952 9 H 3.844169 2.498174 2.148189 3.405304 3.811774 10 H 5.859792 4.492249 3.416919 3.917165 3.380013 11 H 6.465850 5.307099 3.893799 3.430281 2.147040 12 H 5.408945 4.664918 3.371465 2.129748 1.083936 13 C 3.330659 3.194171 2.606603 1.509883 2.480689 14 H 4.417717 4.239182 3.462774 2.132594 2.509692 15 H 3.080764 3.194937 2.925682 2.166876 3.233840 16 H 3.131866 3.272625 2.992105 2.171439 3.206251 17 O 1.213130 2.311384 3.136693 3.333752 4.724919 18 C 1.523003 2.423866 3.835597 4.752864 6.084390 19 H 2.133288 3.260157 4.641743 5.428120 6.793556 20 H 2.140120 2.979056 4.290199 5.139779 6.457023 21 H 2.204911 2.562902 3.953938 5.099055 6.326963 22 H 1.992478 1.007960 2.017012 3.353409 4.401815 6 7 8 9 10 6 C 0.000000 7 C 1.387763 0.000000 8 C 2.387715 1.382748 0.000000 9 H 3.367963 2.130853 1.085860 0.000000 10 H 2.156709 1.083116 2.139301 2.446233 0.000000 11 H 1.082930 2.155000 3.378237 4.272818 2.503865 12 H 2.132096 3.366108 3.809865 4.895700 4.274544 13 C 3.793440 4.337996 3.859889 4.746272 5.420895 14 H 3.893863 4.741118 4.551381 5.532077 5.799022 15 H 4.462188 4.863817 4.230464 5.002449 5.926134 16 H 4.461707 4.905764 4.298717 5.086470 5.974581 17 O 5.688001 5.571111 4.449727 4.789073 6.539747 18 C 6.641587 6.023674 4.660688 4.447348 6.747778 19 H 7.442701 6.893211 5.544953 5.361800 7.642669 20 H 7.033114 6.439675 5.108746 4.905224 7.156737 21 H 6.667942 5.849104 4.467369 4.013258 6.429966 22 H 4.585488 3.737029 2.355329 2.045566 4.369187 11 12 13 14 15 11 H 0.000000 12 H 2.455487 0.000000 13 C 4.626265 2.609785 0.000000 14 H 4.520307 2.167561 1.090931 0.000000 15 H 5.325997 3.409044 1.089331 1.766277 0.000000 16 H 5.310331 3.342195 1.087894 1.771765 1.741439 17 O 6.719672 5.241523 2.817485 3.831736 2.526115 18 C 7.724181 6.873163 4.827047 5.906895 4.446299 19 H 8.522753 7.511869 5.300169 6.356291 4.946423 20 H 8.102660 7.212141 5.132097 6.168293 4.538983 21 H 7.736037 7.221634 5.457445 6.546066 5.195050 22 H 5.642202 5.385841 4.162658 5.182292 4.125223 16 17 18 19 20 16 H 0.000000 17 O 2.387240 0.000000 18 C 4.610915 2.384810 0.000000 19 H 4.881940 2.563907 1.088424 0.000000 20 H 5.074006 2.846749 1.093050 1.763805 0.000000 21 H 5.286321 3.269140 1.091613 1.779288 1.771075 22 H 4.275234 3.127530 2.405156 3.349688 2.927494 21 22 21 H 0.000000 22 H 2.122524 0.000000 Symmetry turned off by external request. Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2881184 0.7352860 0.5624275 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.09569 -14.36117 -10.28641 -10.23122 -10.19054 Alpha occ. eigenvalues -- -10.18381 -10.18209 -10.17822 -10.17444 -10.17292 Alpha occ. eigenvalues -- -10.15352 -1.05054 -0.95239 -0.86162 -0.77922 Alpha occ. eigenvalues -- -0.77214 -0.73208 -0.68793 -0.63262 -0.62326 Alpha occ. eigenvalues -- -0.56005 -0.54065 -0.50153 -0.48752 -0.46586 Alpha occ. eigenvalues -- -0.45918 -0.44495 -0.42158 -0.41612 -0.41522 Alpha occ. eigenvalues -- -0.41191 -0.38816 -0.38610 -0.36651 -0.35878 Alpha occ. eigenvalues -- -0.34964 -0.31725 -0.26494 -0.25542 -0.22883 Alpha virt. eigenvalues -- -0.03071 -0.01911 -0.01304 0.00862 0.01606 Alpha virt. eigenvalues -- 0.02504 0.02992 0.03685 0.04294 0.04525 Alpha virt. eigenvalues -- 0.05710 0.05791 0.06051 0.07197 0.07361 Alpha virt. eigenvalues -- 0.08553 0.08844 0.09585 0.09763 0.10933 Alpha virt. eigenvalues -- 0.11630 0.11880 0.12186 0.13525 0.13693 Alpha virt. eigenvalues -- 0.13966 0.14793 0.15481 0.15619 0.16961 Alpha virt. eigenvalues -- 0.17187 0.17890 0.17933 0.18329 0.19191 Alpha virt. eigenvalues -- 0.19427 0.20386 0.20530 0.20893 0.21500 Alpha virt. eigenvalues -- 0.21835 0.22585 0.23148 0.23316 0.23621 Alpha virt. eigenvalues -- 0.24244 0.24627 0.24895 0.24982 0.26649 Alpha virt. eigenvalues -- 0.26868 0.26887 0.28258 0.29259 0.29867 Alpha virt. eigenvalues -- 0.30331 0.31519 0.32310 0.33115 0.33494 Alpha virt. eigenvalues -- 0.33756 0.35341 0.35979 0.37639 0.39631 Alpha virt. eigenvalues -- 0.40227 0.42397 0.43143 0.44571 0.45464 Alpha virt. eigenvalues -- 0.46073 0.49476 0.50289 0.50790 0.51745 Alpha virt. eigenvalues -- 0.52432 0.52910 0.53414 0.53778 0.54657 Alpha virt. eigenvalues -- 0.56105 0.57383 0.57674 0.58480 0.59864 Alpha virt. eigenvalues -- 0.60267 0.61298 0.61963 0.62675 0.63267 Alpha virt. eigenvalues -- 0.63827 0.63987 0.64826 0.65670 0.66553 Alpha virt. eigenvalues -- 0.67592 0.68652 0.69244 0.70438 0.70968 Alpha virt. eigenvalues -- 0.71655 0.72327 0.73074 0.75811 0.76245 Alpha virt. eigenvalues -- 0.76657 0.77295 0.78102 0.79579 0.79919 Alpha virt. eigenvalues -- 0.80903 0.81548 0.82815 0.82820 0.83720 Alpha virt. eigenvalues -- 0.84275 0.85105 0.87453 0.88429 0.88951 Alpha virt. eigenvalues -- 0.92120 0.93470 0.94866 0.95524 0.99116 Alpha virt. eigenvalues -- 1.01257 1.02428 1.04468 1.05543 1.07128 Alpha virt. eigenvalues -- 1.07907 1.11742 1.12418 1.14008 1.14124 Alpha virt. eigenvalues -- 1.14975 1.15831 1.17671 1.19239 1.22117 Alpha virt. eigenvalues -- 1.24353 1.25067 1.25800 1.26984 1.27295 Alpha virt. eigenvalues -- 1.28559 1.29869 1.31379 1.31595 1.32499 Alpha virt. eigenvalues -- 1.34084 1.35941 1.37630 1.38387 1.38919 Alpha virt. eigenvalues -- 1.40941 1.43699 1.45155 1.46951 1.49950 Alpha virt. eigenvalues -- 1.51481 1.55327 1.56738 1.58758 1.59715 Alpha virt. eigenvalues -- 1.61303 1.61885 1.62877 1.65115 1.67434 Alpha virt. eigenvalues -- 1.69161 1.74192 1.75848 1.77536 1.78426 Alpha virt. eigenvalues -- 1.80126 1.81130 1.84478 1.86329 1.89145 Alpha virt. eigenvalues -- 1.91206 1.92842 1.95275 1.98541 2.00219 Alpha virt. eigenvalues -- 2.06812 2.10265 2.12419 2.14527 2.16487 Alpha virt. eigenvalues -- 2.17573 2.22220 2.23329 2.24702 2.25875 Alpha virt. eigenvalues -- 2.31118 2.32893 2.34069 2.34937 2.35362 Alpha virt. eigenvalues -- 2.35902 2.39209 2.45821 2.48549 2.50525 Alpha virt. eigenvalues -- 2.55925 2.61961 2.63952 2.64686 2.66678 Alpha virt. eigenvalues -- 2.67374 2.67918 2.68228 2.71299 2.74536 Alpha virt. eigenvalues -- 2.75673 2.77050 2.77436 2.80869 2.82998 Alpha virt. eigenvalues -- 2.83853 2.85435 2.85668 2.88912 2.90358 Alpha virt. eigenvalues -- 2.92081 2.96899 3.00207 3.08042 3.08582 Alpha virt. eigenvalues -- 3.11704 3.12153 3.13751 3.15955 3.16476 Alpha virt. eigenvalues -- 3.17936 3.20807 3.23701 3.24102 3.25902 Alpha virt. eigenvalues -- 3.28827 3.29055 3.30350 3.31695 3.33728 Alpha virt. eigenvalues -- 3.34985 3.35839 3.38157 3.39085 3.43323 Alpha virt. eigenvalues -- 3.44575 3.46029 3.46962 3.48302 3.49660 Alpha virt. eigenvalues -- 3.50680 3.51249 3.53612 3.55822 3.58615 Alpha virt. eigenvalues -- 3.59742 3.60578 3.62127 3.62597 3.64715 Alpha virt. eigenvalues -- 3.66816 3.68539 3.70440 3.73600 3.74406 Alpha virt. eigenvalues -- 3.77548 3.79754 3.80613 3.83484 3.85943 Alpha virt. eigenvalues -- 3.91024 3.92589 3.93968 3.94738 3.97063 Alpha virt. eigenvalues -- 3.97928 4.04914 4.07741 4.17609 4.20720 Alpha virt. eigenvalues -- 4.23456 4.25105 4.28776 4.33615 4.37896 Alpha virt. eigenvalues -- 4.44097 4.58973 4.64388 4.78337 4.85805 Alpha virt. eigenvalues -- 4.96555 5.06910 5.07701 5.11246 5.13078 Alpha virt. eigenvalues -- 5.28902 5.32247 5.40427 5.59970 5.69037 Alpha virt. eigenvalues -- 6.12417 6.85453 6.94130 7.08381 7.25727 Alpha virt. eigenvalues -- 7.30305 23.67179 23.94810 23.97252 24.01078 Alpha virt. eigenvalues -- 24.08042 24.11310 24.11977 24.16072 24.27109 Alpha virt. eigenvalues -- 35.71208 50.05551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.315434 0.368795 -0.112036 -0.005249 -0.021146 0.017457 2 N 0.368795 6.737622 -0.098536 -0.066146 0.014425 -0.014170 3 C -0.112036 -0.098536 9.480541 -2.663447 -0.007084 -0.222714 4 C -0.005249 -0.066146 -2.663447 9.800096 -0.690174 0.261074 5 C -0.021146 0.014425 -0.007084 -0.690174 5.785978 0.191630 6 C 0.017457 -0.014170 -0.222714 0.261074 0.191630 5.410332 7 C -0.004276 0.054952 -0.006790 -0.671604 0.126902 0.414526 8 C 0.056313 0.000854 0.904701 -1.296590 0.218804 -0.205435 9 H 0.006917 -0.007742 -0.061893 0.018289 -0.002373 0.002210 10 H -0.000049 -0.000291 -0.001309 0.018998 0.013221 -0.046056 11 H -0.000036 0.000403 -0.005632 0.005567 -0.029699 0.405994 12 H 0.000267 0.000069 0.003483 -0.084656 0.395914 -0.033378 13 C -0.017234 0.050514 -0.245034 -0.182530 0.171583 -0.131414 14 H 0.001353 -0.001851 0.024517 -0.089328 -0.000080 0.030845 15 H 0.008730 0.007655 -0.074211 0.028358 -0.000823 -0.000098 16 H 0.006034 -0.000012 -0.058451 0.009459 -0.002378 -0.004327 17 O 0.409661 0.004004 -0.251220 0.173941 0.026037 0.007463 18 C -0.391048 -0.041451 -0.239902 0.300585 -0.018801 0.012979 19 H -0.095284 0.001495 -0.002582 -0.000055 -0.000641 0.000053 20 H 0.018477 0.002115 -0.004586 -0.006303 0.000803 0.000065 21 H -0.046606 0.001647 0.023330 -0.007292 0.000035 -0.000409 22 H -0.071429 0.340731 -0.084644 0.085001 -0.005108 0.004812 7 8 9 10 11 12 1 C -0.004276 0.056313 0.006917 -0.000049 -0.000036 0.000267 2 N 0.054952 0.000854 -0.007742 -0.000291 0.000403 0.000069 3 C -0.006790 0.904701 -0.061893 -0.001309 -0.005632 0.003483 4 C -0.671604 -1.296590 0.018289 0.018998 0.005567 -0.084656 5 C 0.126902 0.218804 -0.002373 0.013221 -0.029699 0.395914 6 C 0.414526 -0.205435 0.002210 -0.046056 0.405994 -0.033378 7 C 5.131077 0.726970 -0.049099 0.395454 -0.060608 0.031226 8 C 0.726970 5.760994 0.411524 -0.042571 0.019305 0.003184 9 H -0.049099 0.411524 0.611667 -0.007297 -0.000454 0.000083 10 H 0.395454 -0.042571 -0.007297 0.592549 -0.005106 -0.000486 11 H -0.060608 0.019305 -0.000454 -0.005106 0.591270 -0.006012 12 H 0.031226 0.003184 0.000083 -0.000486 -0.006012 0.598123 13 C 0.028660 -0.014640 0.001750 0.000692 0.002445 0.006920 14 H 0.000096 -0.003097 0.000028 -0.000002 -0.000135 0.005330 15 H -0.002121 -0.006575 -0.000007 -0.000001 0.000013 0.000478 16 H -0.000497 -0.005766 0.000010 -0.000001 0.000013 0.000456 17 O -0.001009 -0.011952 -0.000001 -0.000003 -0.000001 -0.000013 18 C -0.015357 -0.116774 -0.000527 0.000042 -0.000018 0.000051 19 H -0.000145 -0.002186 -0.000001 0.000000 -0.000000 0.000000 20 H -0.000025 0.007086 0.000019 -0.000000 -0.000000 0.000000 21 H 0.000093 0.000593 -0.000061 0.000000 0.000000 -0.000000 22 H -0.010110 -0.044205 0.015629 -0.000150 -0.000013 0.000047 13 14 15 16 17 18 1 C -0.017234 0.001353 0.008730 0.006034 0.409661 -0.391048 2 N 0.050514 -0.001851 0.007655 -0.000012 0.004004 -0.041451 3 C -0.245034 0.024517 -0.074211 -0.058451 -0.251220 -0.239902 4 C -0.182530 -0.089328 0.028358 0.009459 0.173941 0.300585 5 C 0.171583 -0.000080 -0.000823 -0.002378 0.026037 -0.018801 6 C -0.131414 0.030845 -0.000098 -0.004327 0.007463 0.012979 7 C 0.028660 0.000096 -0.002121 -0.000497 -0.001009 -0.015357 8 C -0.014640 -0.003097 -0.006575 -0.005766 -0.011952 -0.116774 9 H 0.001750 0.000028 -0.000007 0.000010 -0.000001 -0.000527 10 H 0.000692 -0.000002 -0.000001 -0.000001 -0.000003 0.000042 11 H 0.002445 -0.000135 0.000013 0.000013 -0.000001 -0.000018 12 H 0.006920 0.005330 0.000478 0.000456 -0.000013 0.000051 13 C 5.749907 0.388439 0.420109 0.435177 -0.043472 -0.054364 14 H 0.388439 0.589041 -0.029284 -0.028017 0.004540 0.001193 15 H 0.420109 -0.029284 0.558550 -0.030771 -0.015106 -0.002446 16 H 0.435177 -0.028017 -0.030771 0.534347 -0.013751 -0.000418 17 O -0.043472 0.004540 -0.015106 -0.013751 8.223734 -0.046972 18 C -0.054364 0.001193 -0.002446 -0.000418 -0.046972 5.863921 19 H -0.001564 -0.000000 0.000025 -0.000019 0.000269 0.484428 20 H -0.000112 -0.000001 -0.000067 0.000020 0.000635 0.351648 21 H 0.001801 -0.000002 0.000014 0.000022 0.005669 0.382164 22 H -0.003373 0.000046 0.000061 -0.000150 0.003649 0.062980 19 20 21 22 1 C -0.095284 0.018477 -0.046606 -0.071429 2 N 0.001495 0.002115 0.001647 0.340731 3 C -0.002582 -0.004586 0.023330 -0.084644 4 C -0.000055 -0.006303 -0.007292 0.085001 5 C -0.000641 0.000803 0.000035 -0.005108 6 C 0.000053 0.000065 -0.000409 0.004812 7 C -0.000145 -0.000025 0.000093 -0.010110 8 C -0.002186 0.007086 0.000593 -0.044205 9 H -0.000001 0.000019 -0.000061 0.015629 10 H 0.000000 -0.000000 0.000000 -0.000150 11 H -0.000000 -0.000000 0.000000 -0.000013 12 H 0.000000 0.000000 -0.000000 0.000047 13 C -0.001564 -0.000112 0.001801 -0.003373 14 H -0.000000 -0.000001 -0.000002 0.000046 15 H 0.000025 -0.000067 0.000014 0.000061 16 H -0.000019 0.000020 0.000022 -0.000150 17 O 0.000269 0.000635 0.005669 0.003649 18 C 0.484428 0.351648 0.382164 0.062980 19 H 0.517424 -0.024250 -0.027576 0.000126 20 H -0.024250 0.535168 -0.029134 -0.001427 21 H -0.027576 -0.029134 0.580839 0.002996 22 H 0.000126 -0.001427 0.002996 0.500775 Mulliken charges: 1 1 C 0.554956 2 N -0.355080 3 C -0.296500 4 C 1.062008 5 C -0.167025 6 C -0.101440 7 C -0.088315 8 C -0.360536 9 H 0.061329 10 H 0.082367 11 H 0.082703 12 H 0.078916 13 C -0.564259 14 H 0.106368 15 H 0.137517 16 H 0.159021 17 O -0.476103 18 C -0.531914 19 H 0.150484 20 H 0.149869 21 H 0.111878 22 H 0.203756 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.554956 2 N -0.151324 3 C -0.296500 4 C 1.062008 5 C -0.088109 6 C -0.018737 7 C -0.005948 8 C -0.299207 13 C -0.161352 17 O -0.476103 18 C -0.119683 Electronic spatial extent (au): = 3178.6965 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8581 Y= -2.9111 Z= 0.8443 Tot= 3.1502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9803 YY= -67.0124 ZZ= -64.6804 XY= 3.5755 XZ= 2.4532 YZ= -1.7936 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5774 YY= -2.4547 ZZ= -0.1227 XY= 3.5755 XZ= 2.4532 YZ= -1.7936 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -252.2404 YYY= -14.3164 ZZZ= -323.9222 XYY= -87.4312 XXY= 10.6099 XXZ= -94.4379 XZZ= -73.1947 YZZ= -19.8526 YYZ= -98.7315 XYZ= 1.4583 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1780.6353 YYYY= -530.4229 ZZZZ= -2122.3347 XXXY= 2.6578 XXXZ= -758.8561 YYYX= -36.0003 YYYZ= 141.6790 ZZZX= -762.9169 ZZZY= 73.3415 XXYY= -391.9353 XXZZ= -578.3899 YYZZ= -413.6414 XXYZ= 62.7922 YYXZ= -275.3689 ZZXY= -40.0930 N-N= 5.810775487326D+02 E-N=-2.278709480699D+03 KE= 4.776973833689D+02 B after Tr= -0.101453 -0.687006 0.314615 Rot= 0.885588 0.353263 0.007110 0.301478 Ang= 55.35 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,6,A10,7,D9,0 C,4,B12,3,A11,8,D10,0 H,13,B13,4,A12,3,D11,0 H,13,B14,4,A13,3,D12,0 H,13,B15,4,A14,3,D13,0 O,1,B16,2,A15,3,D14,0 C,1,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,1,A18,2,D17,0 H,18,B20,1,A19,2,D18,0 H,2,B21,1,A20,17,D19,0 Variables: B1=1.37978852 B2=1.4267262 B3=1.41071421 B4=1.40161361 B5=1.38630585 B6=1.38776323 B7=1.38274819 B8=1.08586025 B9=1.08311566 B10=1.08293038 B11=1.08393585 B12=1.5098831 B13=1.09093144 B14=1.08933094 B15=1.08789399 B16=1.21312954 B17=1.52300279 B18=1.0884243 B19=1.09305029 B20=1.09161263 B21=1.00796033 A1=136.69899842 A2=128.37578354 A3=116.79577108 A4=123.81186477 A5=118.75032815 A6=119.04562966 A7=118.86032358 A8=121.09012711 A9=120.94105927 A10=118.827044 A11=126.34213339 A12=109.10198222 A13=111.93775047 A14=112.40003961 A15=125.98421704 A16=113.14209647 A17=108.40415614 A18=108.67017723 A19=113.96331353 A20=112.18195547 D1=-0.00007444 D2=177.75665219 D3=0.32357142 D4=0.30378864 D5=-0.72985924 D6=-178.98398667 D7=179.65495874 D8=179.68559855 D9=-179.13511293 D10=176.98676889 D11=-174.32618017 D12=-54.58275539 D13=64.88380705 D14=-11.16226495 D15=169.28013224 D16=145.10401021 D17=-97.86522926 D18=23.02375424 D19=177.21712653 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-311+G(2d,p)\C9H11N1O1\ANZOVINO\21-M ay-2026\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\C9H11O N 2-methylacetanilide\\0,1\C,-0.3892957807,0.3295632629,0.0790422935\N ,0.1488928972,-0.393169472,1.1239474112\C,1.3079476211,-0.3148767153,1 .9522046407\C,2.3438336988,0.6422357697,1.9207355978\C,3.3516644524,0. 5145282688,2.8863901309\C,3.3805149082,-0.4880401039,3.8434001674\C,2. 3618161957,-1.4303940282,3.8538310453\C,1.3453985089,-1.3305913025,2.9 216684744\H,0.5410846101,-2.0597760355,2.9431454749\H,2.3497545185,-2. 2329701517,4.5810625247\H,4.1888914783,-0.5339794069,4.5625351397\H,4. 1541999928,1.242897093,2.8681556443\C,2.5003722986,1.758606381,0.91626 59352\H,3.4493082223,2.2670822666,1.0926300029\H,2.4979711261,1.387774 2788,-0.1079995018\H,1.6950660548,2.4874592575,0.9776554754\O,-0.02091 98668,1.423001828,-0.2956236453\C,-1.5518818444,-0.3794971928,-0.60298 73343\H,-2.2743975839,0.3707864964,-0.9187607491\H,-1.1778751292,-0.88 3508729,-1.4978897191\H,-2.0495345063,-1.1203943075,0.0255279165\H,-0. 3457224075,-1.2567374575,1.2839163524\\Version=ES64L-G16RevC.01\HF=-47 9.7159792,-479.7175845,-479.7196805,-479.7218342,-479.7237885,-479.725 349,-479.7263763,-479.7267909,-479.7265922,-479.7258794,-479.7250497,- 479.7249099,-479.7254548,-479.7261874,-479.7269594,-479.7276652,-479.7 28248,-479.728685,-479.7290057,-479.7291951,-479.7292554,-479.7291929, -479.7290031,-479.7286837,-479.7282494,-479.7276667,-479.7269629,-479. 7261895,-479.7254524,-479.7249085,-479.7250458,-479.7258783,-479.72659 04,-479.7267912,-479.7263786,-479.7253499,-479.7237902,-479.7218364,-4 79.7196794,-479.7175812,-479.7160097\RMSD=5.569e-09,6.313e-09,5.826e-0 9,5.219e-09,5.500e-09,7.403e-09,3.316e-09,5.801e-09,4.514e-09,7.001e-0 9,4.133e-09,3.234e-09,5.136e-09,1.624e-09,6.701e-09,4.148e-09,4.908e-0 9,9.898e-09,5.974e-09,3.148e-09,8.727e-09,3.773e-09,6.766e-09,3.510e-0 9,9.440e-09,7.748e-09,3.167e-09,4.053e-09,8.957e-09,8.702e-09,4.140e-0 9,3.285e-09,5.757e-09,5.668e-09,3.717e-09,7.303e-09,7.839e-09,6.937e-0 9,3.993e-09,4.599e-09,4.999e-09\PG=C01 [X(C9H11N1O1)]\\@ The archive entry for this job was punched. Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 1 days 19 hours 48 minutes 56.3 seconds. Elapsed time: 0 days 2 hours 46 minutes 8.8 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 19:19:58 2026.