Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/226492/Gau-14599.inp" -scrdir="/scratch/webmo-13362/226492/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14600. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Feb-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- C7H12ON(+1) O-protonated 2-quinuclidone --------------------------------------- Symbolic Z-matrix: Charge = 1 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 C 5 B8 6 A7 1 D6 0 C 2 B9 1 A8 6 D7 0 O 10 B10 2 A9 1 D8 0 H 11 B11 10 A10 2 D9 0 H 9 B12 10 A11 2 D10 0 H 9 B13 10 A12 2 D11 0 H 5 B14 6 A13 1 D12 0 H 4 B15 5 A14 6 D13 0 H 4 B16 5 A15 6 D14 0 H 3 B17 4 A16 5 D15 0 H 3 B18 4 A17 5 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.48636 B2 1.48404 B3 1.56064 B4 1.53983 B5 1.56376 B6 1.09649 B7 1.09705 B8 1.54142 B9 1.45461 B10 1.20628 B11 1.05 B12 1.09684 B13 1.09881 B14 1.09553 B15 1.09662 B16 1.09679 B17 1.09531 B18 1.09478 B19 1.09541 B20 1.09415 A1 109.05045 A2 112.76865 A3 107.57004 A4 112.03728 A5 110.88948 A6 110.80965 A7 108.2966 A8 106.95094 A9 122.54467 A10 120. A11 108.30257 A12 109.22774 A13 110.52022 A14 110.01878 A15 110.42687 A16 111.4413 A17 111.3794 A18 106.57903 A19 107.91699 D1 54.57991 D2 6.66182 D3 -61.16821 D4 125.71575 D5 -115.73645 D6 -60.387 D7 56.64515 D8 112.33273 D9 123.23607 D10 131.27602 D11 -113.08133 D12 178.40859 D13 58.0667 D14 175.89694 D15 126.60781 D16 -114.29746 D17 60.85857 D18 175.58968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4864 estimate D2E/DX2 ! ! R2 R(1,6) 1.5638 estimate D2E/DX2 ! ! R3 R(1,20) 1.0954 estimate D2E/DX2 ! ! R4 R(1,21) 1.0941 estimate D2E/DX2 ! ! R5 R(2,3) 1.484 estimate D2E/DX2 ! ! R6 R(2,10) 1.4546 estimate D2E/DX2 ! ! R7 R(3,4) 1.5606 estimate D2E/DX2 ! ! R8 R(3,18) 1.0953 estimate D2E/DX2 ! ! R9 R(3,19) 1.0948 estimate D2E/DX2 ! ! R10 R(4,5) 1.5398 estimate D2E/DX2 ! ! R11 R(4,16) 1.0966 estimate D2E/DX2 ! ! R12 R(4,17) 1.0968 estimate D2E/DX2 ! ! R13 R(5,6) 1.5429 estimate D2E/DX2 ! ! R14 R(5,9) 1.5414 estimate D2E/DX2 ! ! R15 R(5,15) 1.0955 estimate D2E/DX2 ! ! R16 R(6,7) 1.0965 estimate D2E/DX2 ! ! R17 R(6,8) 1.097 estimate D2E/DX2 ! ! R18 R(9,10) 1.5307 estimate D2E/DX2 ! ! R19 R(9,13) 1.0968 estimate D2E/DX2 ! ! R20 R(9,14) 1.0988 estimate D2E/DX2 ! ! R21 R(10,11) 1.2063 estimate D2E/DX2 ! ! R22 R(11,12) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.0373 estimate D2E/DX2 ! ! A2 A(2,1,20) 106.579 estimate D2E/DX2 ! ! A3 A(2,1,21) 107.917 estimate D2E/DX2 ! ! A4 A(6,1,20) 111.3506 estimate D2E/DX2 ! ! A5 A(6,1,21) 111.5958 estimate D2E/DX2 ! ! A6 A(20,1,21) 107.0821 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.0505 estimate D2E/DX2 ! ! A8 A(1,2,10) 106.9509 estimate D2E/DX2 ! ! A9 A(3,2,10) 109.0695 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.7687 estimate D2E/DX2 ! ! A11 A(2,3,18) 106.6759 estimate D2E/DX2 ! ! A12 A(2,3,19) 107.4948 estimate D2E/DX2 ! ! A13 A(4,3,18) 111.4413 estimate D2E/DX2 ! ! A14 A(4,3,19) 111.3794 estimate D2E/DX2 ! ! A15 A(18,3,19) 106.7502 estimate D2E/DX2 ! ! A16 A(3,4,5) 107.57 estimate D2E/DX2 ! ! A17 A(3,4,16) 111.0893 estimate D2E/DX2 ! ! A18 A(3,4,17) 110.8078 estimate D2E/DX2 ! ! A19 A(5,4,16) 110.0188 estimate D2E/DX2 ! ! A20 A(5,4,17) 110.4269 estimate D2E/DX2 ! ! A21 A(16,4,17) 106.953 estimate D2E/DX2 ! ! A22 A(4,5,6) 108.6158 estimate D2E/DX2 ! ! A23 A(4,5,9) 108.0942 estimate D2E/DX2 ! ! A24 A(4,5,15) 110.7056 estimate D2E/DX2 ! ! A25 A(6,5,9) 108.2966 estimate D2E/DX2 ! ! A26 A(6,5,15) 110.5202 estimate D2E/DX2 ! ! A27 A(9,5,15) 110.5266 estimate D2E/DX2 ! ! A28 A(1,6,5) 108.171 estimate D2E/DX2 ! ! A29 A(1,6,7) 110.8895 estimate D2E/DX2 ! ! A30 A(1,6,8) 110.8096 estimate D2E/DX2 ! ! A31 A(5,6,7) 110.1094 estimate D2E/DX2 ! ! A32 A(5,6,8) 109.97 estimate D2E/DX2 ! ! A33 A(7,6,8) 106.8986 estimate D2E/DX2 ! ! A34 A(5,9,10) 108.6241 estimate D2E/DX2 ! ! A35 A(5,9,13) 112.4923 estimate D2E/DX2 ! ! A36 A(5,9,14) 111.5709 estimate D2E/DX2 ! ! A37 A(10,9,13) 108.3026 estimate D2E/DX2 ! ! A38 A(10,9,14) 109.2277 estimate D2E/DX2 ! ! A39 A(13,9,14) 106.5305 estimate D2E/DX2 ! ! A40 A(2,10,9) 113.1623 estimate D2E/DX2 ! ! A41 A(2,10,11) 122.5447 estimate D2E/DX2 ! ! A42 A(9,10,11) 124.2429 estimate D2E/DX2 ! ! A43 A(10,11,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -61.1682 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 56.6452 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 60.8586 estimate D2E/DX2 ! ! D4 D(20,1,2,10) 178.6719 estimate D2E/DX2 ! ! D5 D(21,1,2,3) 175.5897 estimate D2E/DX2 ! ! D6 D(21,1,2,10) -66.597 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 4.8796 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 125.7157 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -115.7365 estimate D2E/DX2 ! ! D10 D(20,1,6,5) -114.3782 estimate D2E/DX2 ! ! D11 D(20,1,6,7) 6.4579 estimate D2E/DX2 ! ! D12 D(20,1,6,8) 125.0057 estimate D2E/DX2 ! ! D13 D(21,1,6,5) 126.0224 estimate D2E/DX2 ! ! D14 D(21,1,6,7) -113.1414 estimate D2E/DX2 ! ! D15 D(21,1,6,8) 5.4064 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 54.5799 estimate D2E/DX2 ! ! D17 D(1,2,3,18) -68.0748 estimate D2E/DX2 ! ! D18 D(1,2,3,19) 177.7289 estimate D2E/DX2 ! ! D19 D(10,2,3,4) -61.8898 estimate D2E/DX2 ! ! D20 D(10,2,3,18) 175.4555 estimate D2E/DX2 ! ! D21 D(10,2,3,19) 61.2592 estimate D2E/DX2 ! ! D22 D(1,2,10,9) -65.19 estimate D2E/DX2 ! ! D23 D(1,2,10,11) 112.3327 estimate D2E/DX2 ! ! D24 D(3,2,10,9) 52.6109 estimate D2E/DX2 ! ! D25 D(3,2,10,11) -129.8664 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 6.6618 estimate D2E/DX2 ! ! D27 D(2,3,4,16) -113.8005 estimate D2E/DX2 ! ! D28 D(2,3,4,17) 127.4566 estimate D2E/DX2 ! ! D29 D(18,3,4,5) 126.6078 estimate D2E/DX2 ! ! D30 D(18,3,4,16) 6.1455 estimate D2E/DX2 ! ! D31 D(18,3,4,17) -112.5974 estimate D2E/DX2 ! ! D32 D(19,3,4,5) -114.2975 estimate D2E/DX2 ! ! D33 D(19,3,4,16) 125.2402 estimate D2E/DX2 ! ! D34 D(19,3,4,17) 6.4973 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -63.069 estimate D2E/DX2 ! ! D36 D(3,4,5,9) 54.2254 estimate D2E/DX2 ! ! D37 D(3,4,5,15) 175.414 estimate D2E/DX2 ! ! D38 D(16,4,5,6) 58.0667 estimate D2E/DX2 ! ! D39 D(16,4,5,9) 175.3611 estimate D2E/DX2 ! ! D40 D(16,4,5,15) -63.4503 estimate D2E/DX2 ! ! D41 D(17,4,5,6) 175.8969 estimate D2E/DX2 ! ! D42 D(17,4,5,9) -66.8087 estimate D2E/DX2 ! ! D43 D(17,4,5,15) 54.3799 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 56.7781 estimate D2E/DX2 ! ! D45 D(4,5,6,7) -64.542 estimate D2E/DX2 ! ! D46 D(4,5,6,8) 177.9161 estimate D2E/DX2 ! ! D47 D(9,5,6,1) -60.387 estimate D2E/DX2 ! ! D48 D(9,5,6,7) 178.2929 estimate D2E/DX2 ! ! D49 D(9,5,6,8) 60.751 estimate D2E/DX2 ! ! D50 D(15,5,6,1) 178.4086 estimate D2E/DX2 ! ! D51 D(15,5,6,7) 57.0885 estimate D2E/DX2 ! ! D52 D(15,5,6,8) -60.4534 estimate D2E/DX2 ! ! D53 D(4,5,9,10) -63.8393 estimate D2E/DX2 ! ! D54 D(4,5,9,13) 176.279 estimate D2E/DX2 ! ! D55 D(4,5,9,14) 56.62 estimate D2E/DX2 ! ! D56 D(6,5,9,10) 53.6606 estimate D2E/DX2 ! ! D57 D(6,5,9,13) -66.2211 estimate D2E/DX2 ! ! D58 D(6,5,9,14) 174.1199 estimate D2E/DX2 ! ! D59 D(15,5,9,10) 174.8611 estimate D2E/DX2 ! ! D60 D(15,5,9,13) 54.9794 estimate D2E/DX2 ! ! D61 D(15,5,9,14) -64.6796 estimate D2E/DX2 ! ! D62 D(5,9,10,2) 8.8181 estimate D2E/DX2 ! ! D63 D(5,9,10,11) -168.6557 estimate D2E/DX2 ! ! D64 D(13,9,10,2) 131.276 estimate D2E/DX2 ! ! D65 D(13,9,10,11) -46.1978 estimate D2E/DX2 ! ! D66 D(14,9,10,2) -113.0813 estimate D2E/DX2 ! ! D67 D(14,9,10,11) 69.4449 estimate D2E/DX2 ! ! D68 D(2,10,11,12) 123.2361 estimate D2E/DX2 ! ! D69 D(9,10,11,12) -59.5193 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 126 maximum allowed number of steps= 126. 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 1.486357 3 6 0 1.402765 0.000000 1.970750 4 6 0 2.245894 1.172700 1.379555 5 6 0 1.287637 2.080543 0.586682 6 6 0 0.699011 1.269827 -0.586737 7 1 0 1.494213 0.989641 -1.287758 8 1 0 -0.016590 1.885414 -1.145736 9 6 0 0.131574 2.488384 1.521118 10 6 0 -0.649226 1.230670 1.910453 11 8 0 -1.718220 1.241182 2.469256 12 1 0 -1.814164 1.696625 3.410460 13 1 0 -0.563228 3.192040 1.046584 14 1 0 0.502032 2.980489 2.431055 15 1 0 1.812672 2.967509 0.215457 16 1 0 3.037724 0.796414 0.720778 17 1 0 2.737699 1.740508 2.178730 18 1 0 1.827740 -0.973359 1.703013 19 1 0 1.373312 0.041377 3.064350 20 1 0 0.511253 -0.916979 -0.312562 21 1 0 -1.038002 -0.080058 -0.336602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.486357 0.000000 3 C 2.419009 1.484044 0.000000 4 C 2.884863 2.535877 1.560642 0.000000 5 C 2.516121 2.606929 2.501511 1.539832 0.000000 6 C 1.563758 2.529584 2.940828 2.503714 1.542937 7 H 2.206894 3.302692 3.406703 2.777246 2.178593 8 H 2.206303 3.237742 3.909199 3.464663 2.177236 9 C 2.919446 2.492102 2.830221 2.494276 1.541423 10 C 2.363446 1.454614 2.393502 2.943966 2.495213 11 O 3.254233 2.336429 3.395525 4.111732 3.644693 12 H 4.219119 3.141958 3.911514 4.569808 4.212159 13 H 3.406124 3.271046 3.861130 3.475596 2.207405 14 H 3.878838 3.166671 3.147462 2.723015 2.197450 15 H 3.484008 3.702307 3.472057 2.182692 1.095527 16 H 3.222043 3.232360 2.206761 1.096618 2.174804 17 H 3.907842 3.317189 2.203332 1.096795 2.180119 18 H 2.681103 2.082066 1.095315 2.210214 3.296092 19 H 3.358264 2.092310 1.094779 2.209033 3.210043 20 H 1.095411 2.082868 2.617089 3.199843 3.224368 21 H 1.094147 2.099294 3.359706 3.911339 3.305941 6 7 8 9 10 6 C 0.000000 7 H 1.096485 0.000000 8 H 1.097047 1.762131 0.000000 9 C 2.499984 3.463062 2.738181 0.000000 10 C 2.838175 3.857587 3.188920 1.530710 0.000000 11 O 3.896526 4.949560 4.047066 2.424091 1.206283 12 H 4.740864 5.789511 4.901616 2.825313 1.955560 13 H 2.820618 3.812187 2.610048 1.096843 2.144909 14 H 3.474512 4.333297 3.776452 1.098814 2.158307 15 H 2.183090 2.504602 2.523881 2.181834 3.456958 16 H 2.720899 2.540468 3.741474 3.456734 3.898397 17 H 3.467794 3.758536 4.319627 2.789921 3.435573 18 H 3.398362 3.592954 4.437286 3.859239 3.322068 19 H 3.910781 4.455858 4.801784 3.148225 2.614681 20 H 2.211910 2.356357 2.970893 3.886262 3.301652 21 H 2.214039 2.908791 2.358190 3.378746 2.630288 11 12 13 14 15 11 O 0.000000 12 H 1.050000 0.000000 13 H 2.676537 3.064151 0.000000 14 H 2.820669 2.823528 1.759628 0.000000 15 H 4.530675 4.997713 2.527071 2.574261 0.000000 16 H 5.086648 5.620106 4.337283 3.758319 2.543571 17 H 4.493211 4.715776 3.779526 2.568935 2.493119 18 H 4.250312 4.827800 4.847491 4.233257 4.212302 19 H 3.369160 3.608274 4.212866 3.130268 4.107490 20 H 4.167339 5.108756 4.459352 4.766317 4.130586 21 H 3.175092 4.218946 3.584025 4.404382 4.209367 16 17 18 19 20 16 H 0.000000 17 H 1.762655 0.000000 18 H 2.358165 2.901622 0.000000 19 H 2.971982 2.352216 1.757678 0.000000 20 H 3.222819 4.269173 2.408082 3.614572 0.000000 21 H 4.300906 4.888484 3.629117 4.170810 1.761024 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392389 -1.337359 -0.883428 2 7 0 -0.412828 -1.046818 0.331672 3 6 0 0.500243 -0.669363 1.439018 4 6 0 1.450031 0.510555 1.063120 5 6 0 1.016947 1.033724 -0.318841 6 6 0 1.212617 -0.092401 -1.355281 7 1 0 2.277147 -0.338047 -1.448622 8 1 0 0.875366 0.244900 -2.343210 9 6 0 -0.484810 1.374772 -0.252529 10 6 0 -1.267430 0.086368 0.013166 11 8 0 -2.466638 -0.009803 -0.074977 12 1 0 -3.086833 0.591955 0.521467 13 1 0 -0.856172 1.817303 -1.184903 14 1 0 -0.699638 2.099624 0.544861 15 1 0 1.599777 1.918279 -0.598215 16 1 0 2.495162 0.180253 1.028839 17 1 0 1.391922 1.310874 1.810831 18 1 0 1.065324 -1.570231 1.701382 19 1 0 -0.119601 -0.421820 2.306807 20 1 0 1.050351 -2.175485 -0.629348 21 1 0 -0.289826 -1.689233 -1.663124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4746584 1.6259313 1.5943475 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 496.8728862765 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.24D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.615505763 A.U. after 20 cycles NFock= 20 Conv=0.36D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.45512 -14.52777 -10.56082 -10.39157 -10.38228 Alpha occ. eigenvalues -- -10.37905 -10.36083 -10.33881 -10.33761 -1.37372 Alpha occ. eigenvalues -- -1.13130 -0.98173 -0.94067 -0.91510 -0.87327 Alpha occ. eigenvalues -- -0.81397 -0.78906 -0.75049 -0.70806 -0.69871 Alpha occ. eigenvalues -- -0.66626 -0.64537 -0.62904 -0.60772 -0.59081 Alpha occ. eigenvalues -- -0.56559 -0.56077 -0.53812 -0.53359 -0.51937 Alpha occ. eigenvalues -- -0.51164 -0.48203 -0.47100 -0.40740 Alpha virt. eigenvalues -- -0.29550 -0.16860 -0.08785 -0.04725 -0.03225 Alpha virt. eigenvalues -- -0.03154 -0.02261 -0.00215 -0.00043 0.01708 Alpha virt. eigenvalues -- 0.02046 0.02433 0.02574 0.03105 0.04860 Alpha virt. eigenvalues -- 0.05158 0.07586 0.09230 0.10124 0.11504 Alpha virt. eigenvalues -- 0.17110 0.17436 0.17679 0.32751 0.33957 Alpha virt. eigenvalues -- 0.35109 0.36829 0.38436 0.40858 0.41953 Alpha virt. eigenvalues -- 0.42059 0.45968 0.47823 0.48089 0.48375 Alpha virt. eigenvalues -- 0.49639 0.50572 0.52401 0.56294 0.57921 Alpha virt. eigenvalues -- 0.58666 0.60971 0.63687 0.64919 0.67603 Alpha virt. eigenvalues -- 0.68679 0.69318 0.69610 0.70241 0.72206 Alpha virt. eigenvalues -- 0.73419 0.75136 0.76840 0.77502 0.78335 Alpha virt. eigenvalues -- 0.80523 0.81195 0.82359 0.84176 0.87062 Alpha virt. eigenvalues -- 0.88839 0.94769 1.02040 1.13084 1.17540 Alpha virt. eigenvalues -- 1.23323 1.24806 1.26710 1.32402 1.33899 Alpha virt. eigenvalues -- 1.39690 1.45762 1.48792 1.50432 1.51455 Alpha virt. eigenvalues -- 1.53089 1.55513 1.58131 1.59291 1.62809 Alpha virt. eigenvalues -- 1.65340 1.69101 1.75056 1.77256 1.79635 Alpha virt. eigenvalues -- 1.80609 1.83603 1.86038 1.88045 1.90010 Alpha virt. eigenvalues -- 1.93247 1.93711 1.96011 2.00893 2.03241 Alpha virt. eigenvalues -- 2.08494 2.11299 2.18527 2.19475 2.22214 Alpha virt. eigenvalues -- 2.23941 2.24455 2.26225 2.31419 2.32931 Alpha virt. eigenvalues -- 2.33907 2.40128 2.51469 2.52689 2.54127 Alpha virt. eigenvalues -- 2.55094 2.56956 2.59434 2.68455 2.76404 Alpha virt. eigenvalues -- 2.83383 3.77744 3.93491 4.08472 4.10333 Alpha virt. eigenvalues -- 4.18442 4.30476 4.41240 4.45102 4.62548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.047520 0.266565 -0.046252 -0.013641 -0.040596 0.316909 2 N 0.266565 6.925371 0.269500 -0.050910 -0.006974 -0.053022 3 C -0.046252 0.269500 5.056030 0.309298 -0.040434 -0.017998 4 C -0.013641 -0.050910 0.309298 5.147645 0.361266 -0.042596 5 C -0.040596 -0.006974 -0.040434 0.361266 4.989467 0.365496 6 C 0.316909 -0.053022 -0.017998 -0.042596 0.365496 5.159035 7 H -0.027561 0.002685 0.000123 -0.004725 -0.028300 0.375744 8 H -0.033131 0.002168 0.000129 0.004994 -0.037007 0.374088 9 C -0.013364 -0.098447 -0.013796 -0.038075 0.314859 -0.042134 10 C -0.028568 0.340921 -0.029019 -0.025252 -0.031612 -0.028962 11 O 0.000158 -0.062927 0.000149 -0.000337 0.003150 -0.000555 12 H -0.000101 0.003371 -0.000510 0.000045 0.000117 0.000003 13 H -0.001061 0.002559 0.000537 0.004076 -0.026673 -0.001370 14 H 0.000365 0.003259 -0.001599 -0.002961 -0.023984 0.004290 15 H 0.004780 0.000203 0.004854 -0.031879 0.384202 -0.033132 16 H 0.000271 0.002113 -0.029070 0.377360 -0.031992 -0.005016 17 H -0.000033 0.002927 -0.031519 0.372630 -0.032218 0.004770 18 H -0.004717 -0.031031 0.385655 -0.033030 0.002416 -0.000228 19 H 0.005088 -0.042245 0.381954 -0.038969 0.001321 -0.000150 20 H 0.384126 -0.035215 -0.003301 -0.000468 0.001387 -0.035346 21 H 0.383818 -0.039772 0.004866 -0.000303 0.002928 -0.040471 7 8 9 10 11 12 1 C -0.027561 -0.033131 -0.013364 -0.028568 0.000158 -0.000101 2 N 0.002685 0.002168 -0.098447 0.340921 -0.062927 0.003371 3 C 0.000123 0.000129 -0.013796 -0.029019 0.000149 -0.000510 4 C -0.004725 0.004994 -0.038075 -0.025252 -0.000337 0.000045 5 C -0.028300 -0.037007 0.314859 -0.031612 0.003150 0.000117 6 C 0.375744 0.374088 -0.042134 -0.028962 -0.000555 0.000003 7 H 0.510083 -0.026295 0.004798 0.000606 0.000004 0.000000 8 H -0.026295 0.544905 -0.004751 0.001400 -0.000012 0.000004 9 C 0.004798 -0.004751 5.386434 0.320669 -0.077645 -0.003027 10 C 0.000606 0.001400 0.320669 4.565196 0.373066 -0.017366 11 O 0.000004 -0.000012 -0.077645 0.373066 7.965520 0.235404 12 H 0.000000 0.000004 -0.003027 -0.017366 0.235404 0.256451 13 H -0.000067 0.003586 0.350385 -0.021814 -0.001830 0.000996 14 H -0.000120 0.000082 0.337824 -0.021605 0.001530 0.000300 15 H -0.002496 -0.002292 -0.032282 0.003449 -0.000056 -0.000005 16 H 0.004300 0.000083 0.004923 0.000509 0.000004 -0.000001 17 H 0.000053 -0.000161 -0.005389 0.000873 0.000012 -0.000002 18 H -0.000077 0.000012 -0.000485 0.004279 -0.000027 0.000019 19 H 0.000006 0.000015 0.000078 -0.001351 0.000646 0.000013 20 H -0.006256 0.003479 -0.000577 0.005258 -0.000029 0.000005 21 H 0.002920 -0.006857 -0.000224 -0.001241 0.000899 -0.000042 13 14 15 16 17 18 1 C -0.001061 0.000365 0.004780 0.000271 -0.000033 -0.004717 2 N 0.002559 0.003259 0.000203 0.002113 0.002927 -0.031031 3 C 0.000537 -0.001599 0.004854 -0.029070 -0.031519 0.385655 4 C 0.004076 -0.002961 -0.031879 0.377360 0.372630 -0.033030 5 C -0.026673 -0.023984 0.384202 -0.031992 -0.032218 0.002416 6 C -0.001370 0.004290 -0.033132 -0.005016 0.004770 -0.000228 7 H -0.000067 -0.000120 -0.002496 0.004300 0.000053 -0.000077 8 H 0.003586 0.000082 -0.002292 0.000083 -0.000161 0.000012 9 C 0.350385 0.337824 -0.032282 0.004923 -0.005389 -0.000485 10 C -0.021814 -0.021605 0.003449 0.000509 0.000873 0.004279 11 O -0.001830 0.001530 -0.000056 0.000004 0.000012 -0.000027 12 H 0.000996 0.000300 -0.000005 -0.000001 -0.000002 0.000019 13 H 0.463815 -0.014552 -0.002196 -0.000120 0.000010 0.000001 14 H -0.014552 0.486461 -0.002628 -0.000009 0.004329 0.000080 15 H -0.002196 -0.002628 0.521524 -0.002107 -0.002924 -0.000106 16 H -0.000120 -0.000009 -0.002107 0.516924 -0.026518 -0.006411 17 H 0.000010 0.004329 -0.002924 -0.026518 0.539369 0.002991 18 H 0.000001 0.000080 -0.000106 -0.006411 0.002991 0.472554 19 H -0.000011 0.000306 -0.000104 0.003401 -0.007168 -0.023663 20 H 0.000043 0.000011 -0.000140 -0.000048 0.000013 0.005744 21 H 0.000069 0.000002 -0.000088 0.000001 0.000010 0.000135 19 20 21 1 C 0.005088 0.384126 0.383818 2 N -0.042245 -0.035215 -0.039772 3 C 0.381954 -0.003301 0.004866 4 C -0.038969 -0.000468 -0.000303 5 C 0.001321 0.001387 0.002928 6 C -0.000150 -0.035346 -0.040471 7 H 0.000006 -0.006256 0.002920 8 H 0.000015 0.003479 -0.006857 9 C 0.000078 -0.000577 -0.000224 10 C -0.001351 0.005258 -0.001241 11 O 0.000646 -0.000029 0.000899 12 H 0.000013 0.000005 -0.000042 13 H -0.000011 0.000043 0.000069 14 H 0.000306 0.000011 0.000002 15 H -0.000104 -0.000140 -0.000088 16 H 0.003401 -0.000048 0.000001 17 H -0.007168 0.000013 0.000010 18 H -0.023663 0.005744 0.000135 19 H 0.534198 0.000187 -0.000227 20 H 0.000187 0.489949 -0.021823 21 H -0.000227 -0.021823 0.512497 Mulliken charges: 1 1 C -0.200574 2 N -0.401098 3 C -0.199597 4 C -0.294168 5 C -0.126820 6 C -0.299354 7 H 0.194575 8 H 0.175563 9 C -0.389773 10 C 0.590566 11 O -0.437124 12 H 0.524326 13 H 0.243619 14 H 0.228619 15 H 0.193421 16 H 0.191403 17 H 0.177946 18 H 0.225889 19 H 0.186675 20 H 0.213002 21 H 0.202902 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215330 2 N -0.401098 3 C 0.212967 4 C 0.075181 5 C 0.066601 6 C 0.070785 9 C 0.082466 10 C 0.590566 11 O 0.087201 Electronic spatial extent (au): = 976.3478 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3275 Y= 2.6325 Z= 0.8152 Tot= 4.3205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1685 YY= -46.6809 ZZ= -45.5862 XY= -7.7190 XZ= -2.9105 YZ= 1.3612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3100 YY= -5.2024 ZZ= -4.1077 XY= -7.7190 XZ= -2.9105 YZ= 1.3612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.3570 YYY= 5.2802 ZZZ= 2.4873 XYY= -1.0080 XXY= 15.0241 XXZ= 12.2619 XZZ= -5.2697 YZZ= -0.4983 YYZ= -1.7891 XYZ= -4.3476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.5199 YYYY= -321.9238 ZZZZ= -316.6006 XXXY= -50.6505 XXXZ= -42.0544 YYYX= -16.1469 YYYZ= 2.6136 ZZZX= 0.0027 ZZZY= -1.8357 XXYY= -134.4022 XXZZ= -133.4136 YYZZ= -102.6302 XXYZ= 8.0085 YYXZ= 1.8714 ZZXY= -5.2318 N-N= 4.968728862765D+02 E-N=-1.918384647982D+03 KE= 3.998344039327D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003273449 0.000796618 -0.018102684 2 7 -0.038603199 0.016748437 0.009057053 3 6 0.011307089 0.012847399 0.008169371 4 6 0.001703283 -0.000561282 0.001301211 5 6 0.002684712 -0.003679638 -0.002423393 6 6 -0.001559062 -0.000104726 0.000819207 7 1 -0.001117369 0.000251392 0.001694386 8 1 0.000213075 -0.000947434 -0.000155414 9 6 -0.003033716 -0.010347189 0.008404793 10 6 0.138074809 0.000234164 -0.063098640 11 8 -0.091650014 -0.009246460 0.100986186 12 1 -0.002466137 -0.005887341 -0.052978182 13 1 -0.003628884 0.000565319 0.001044574 14 1 0.000354440 0.003286766 0.001670869 15 1 -0.002482710 0.000176525 0.002363826 16 1 -0.001569246 0.000721500 0.000835934 17 1 -0.000010151 -0.001328024 -0.000304749 18 1 -0.005108356 -0.000402211 -0.001080915 19 1 0.000869531 -0.001630352 -0.000390662 20 1 -0.001438586 -0.000010619 0.003018629 21 1 0.000733939 -0.001482843 -0.000831401 ------------------------------------------------------------------- Cartesian Forces: Max 0.138074809 RMS 0.027442980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105508755 RMS 0.011233080 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00312 0.00608 0.00720 0.01181 0.02143 Eigenvalues --- 0.02347 0.03504 0.03558 0.03845 0.04254 Eigenvalues --- 0.04278 0.04372 0.04798 0.05080 0.05115 Eigenvalues --- 0.05477 0.05526 0.07047 0.07450 0.07544 Eigenvalues --- 0.07750 0.08042 0.08315 0.08423 0.08852 Eigenvalues --- 0.09012 0.09451 0.09572 0.09814 0.12099 Eigenvalues --- 0.13216 0.16000 0.17818 0.18716 0.23932 Eigenvalues --- 0.24895 0.24969 0.26784 0.27184 0.27298 Eigenvalues --- 0.28125 0.32198 0.32439 0.33814 0.34011 Eigenvalues --- 0.34034 0.34039 0.34059 0.34074 0.34182 Eigenvalues --- 0.34195 0.34206 0.34266 0.34338 0.35470 Eigenvalues --- 0.39877 1.01728 RFO step: Lambda=-3.31321311D-02 EMin= 3.12389356D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03414566 RMS(Int)= 0.00371240 Iteration 2 RMS(Cart)= 0.00467184 RMS(Int)= 0.00042625 Iteration 3 RMS(Cart)= 0.00004872 RMS(Int)= 0.00042348 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80881 0.01055 0.00000 0.03107 0.03091 2.83971 R2 2.95507 -0.00253 0.00000 -0.00555 -0.00550 2.94957 R3 2.07003 -0.00152 0.00000 -0.00404 -0.00404 2.06598 R4 2.06764 -0.00034 0.00000 -0.00089 -0.00089 2.06675 R5 2.80444 0.00750 0.00000 0.02337 0.02333 2.82777 R6 2.74882 -0.03541 0.00000 -0.09051 -0.08996 2.65886 R7 2.94919 -0.00331 0.00000 -0.00747 -0.00810 2.94109 R8 2.06984 -0.00137 0.00000 -0.00364 -0.00364 2.06620 R9 2.06883 -0.00047 0.00000 -0.00125 -0.00125 2.06758 R10 2.90986 0.00054 0.00000 0.00032 -0.00008 2.90978 R11 2.07231 -0.00188 0.00000 -0.00504 -0.00504 2.06727 R12 2.07264 -0.00091 0.00000 -0.00244 -0.00244 2.07020 R13 2.91573 0.00344 0.00000 0.00925 0.00947 2.92520 R14 2.91287 -0.00129 0.00000 -0.00317 -0.00325 2.90962 R15 2.07025 -0.00185 0.00000 -0.00493 -0.00493 2.06532 R16 2.07206 -0.00196 0.00000 -0.00524 -0.00524 2.06682 R17 2.07312 -0.00059 0.00000 -0.00159 -0.00159 2.07153 R18 2.89262 -0.01260 0.00000 -0.04438 -0.04382 2.84880 R19 2.07273 0.00222 0.00000 0.00594 0.00594 2.07867 R20 2.07646 0.00297 0.00000 0.00799 0.00799 2.08445 R21 2.27954 0.10551 0.00000 0.10044 0.10044 2.37999 R22 1.98421 -0.04981 0.00000 -0.11533 -0.11533 1.86888 A1 1.95542 -0.00621 0.00000 -0.01754 -0.01795 1.93747 A2 1.86016 -0.00004 0.00000 -0.01483 -0.01452 1.84564 A3 1.88351 0.00252 0.00000 0.01124 0.01139 1.89490 A4 1.94343 0.00425 0.00000 0.01731 0.01716 1.96059 A5 1.94771 0.00114 0.00000 0.00818 0.00836 1.95608 A6 1.86893 -0.00157 0.00000 -0.00494 -0.00508 1.86386 A7 1.90329 0.00331 0.00000 0.01224 0.01236 1.91565 A8 1.86665 0.00152 0.00000 0.00705 0.00695 1.87359 A9 1.90362 -0.00657 0.00000 -0.03897 -0.03871 1.86491 A10 1.96818 0.00019 0.00000 0.00672 0.00680 1.97498 A11 1.86185 -0.00416 0.00000 -0.03809 -0.03800 1.82384 A12 1.87614 0.00108 0.00000 0.00992 0.00966 1.88580 A13 1.94502 0.00302 0.00000 0.01283 0.01284 1.95786 A14 1.94394 0.00006 0.00000 0.00859 0.00827 1.95221 A15 1.86314 -0.00043 0.00000 -0.00224 -0.00229 1.86085 A16 1.87745 -0.00255 0.00000 -0.01053 -0.01092 1.86653 A17 1.93887 0.00193 0.00000 0.00585 0.00614 1.94501 A18 1.93396 -0.00078 0.00000 -0.00397 -0.00399 1.92997 A19 1.92019 0.00000 0.00000 -0.00132 -0.00129 1.91890 A20 1.92731 0.00193 0.00000 0.01003 0.01022 1.93753 A21 1.86668 -0.00045 0.00000 0.00027 0.00020 1.86688 A22 1.89570 0.00376 0.00000 0.00998 0.01024 1.90595 A23 1.88660 -0.00281 0.00000 -0.00864 -0.00839 1.87821 A24 1.93218 -0.00028 0.00000 0.00567 0.00533 1.93750 A25 1.89013 -0.00104 0.00000 -0.00038 -0.00093 1.88920 A26 1.92894 -0.00103 0.00000 0.00168 0.00166 1.93060 A27 1.92905 0.00140 0.00000 -0.00834 -0.00808 1.92098 A28 1.88794 0.00265 0.00000 0.01104 0.01103 1.89897 A29 1.93539 0.00090 0.00000 -0.00065 -0.00050 1.93489 A30 1.93399 -0.00288 0.00000 -0.00859 -0.00876 1.92523 A31 1.92177 -0.00185 0.00000 -0.00666 -0.00673 1.91504 A32 1.91934 0.00058 0.00000 0.00442 0.00453 1.92386 A33 1.86573 0.00051 0.00000 0.00016 0.00015 1.86589 A34 1.89585 -0.00718 0.00000 -0.02219 -0.02198 1.87386 A35 1.96336 0.00365 0.00000 0.01499 0.01426 1.97762 A36 1.94728 0.00221 0.00000 0.01241 0.01284 1.96012 A37 1.89024 0.00054 0.00000 -0.01120 -0.01120 1.87904 A38 1.90638 0.00297 0.00000 0.01350 0.01357 1.91996 A39 1.85931 -0.00199 0.00000 -0.00739 -0.00746 1.85185 A40 1.97505 0.01504 0.00000 0.05184 0.05198 2.02704 A41 2.13881 -0.01968 0.00000 -0.07006 -0.07091 2.06790 A42 2.16845 0.00452 0.00000 0.01549 0.01412 2.18257 A43 2.09440 0.00572 0.00000 0.02960 0.02960 2.12399 D1 -1.06759 0.00118 0.00000 0.01443 0.01433 -1.05325 D2 0.98864 -0.00401 0.00000 -0.02129 -0.02115 0.96749 D3 1.06218 0.00266 0.00000 0.01539 0.01540 1.07758 D4 3.11841 -0.00253 0.00000 -0.02034 -0.02008 3.09833 D5 3.06462 0.00203 0.00000 0.00773 0.00771 3.07233 D6 -1.16234 -0.00316 0.00000 -0.02799 -0.02777 -1.19011 D7 0.08516 0.00036 0.00000 -0.00178 -0.00174 0.08342 D8 2.19415 0.00033 0.00000 -0.00331 -0.00327 2.19089 D9 -2.01998 -0.00030 0.00000 -0.00902 -0.00896 -2.02894 D10 -1.99628 0.00169 0.00000 0.01711 0.01727 -1.97901 D11 0.11271 0.00166 0.00000 0.01559 0.01575 0.12846 D12 2.18176 0.00103 0.00000 0.00987 0.01005 2.19181 D13 2.19951 0.00003 0.00000 0.00614 0.00609 2.20560 D14 -1.97469 0.00000 0.00000 0.00461 0.00457 -1.97012 D15 0.09436 -0.00063 0.00000 -0.00110 -0.00113 0.09323 D16 0.95260 0.00019 0.00000 -0.01257 -0.01239 0.94021 D17 -1.18813 -0.00083 0.00000 -0.00653 -0.00656 -1.19469 D18 3.10195 0.00116 0.00000 0.00967 0.00972 3.11167 D19 -1.08018 0.00019 0.00000 -0.00610 -0.00585 -1.08603 D20 3.06228 -0.00083 0.00000 -0.00005 -0.00002 3.06225 D21 1.06918 0.00115 0.00000 0.01615 0.01626 1.08543 D22 -1.13778 -0.00026 0.00000 0.01318 0.01323 -1.12455 D23 1.96058 -0.00307 0.00000 -0.05353 -0.05203 1.90855 D24 0.91823 0.00103 0.00000 0.01100 0.01129 0.92953 D25 -2.26660 -0.00178 0.00000 -0.05571 -0.05397 -2.32056 D26 0.11627 0.00109 0.00000 0.01399 0.01381 0.13008 D27 -1.98619 0.00156 0.00000 0.01880 0.01870 -1.96749 D28 2.22454 0.00138 0.00000 0.01725 0.01709 2.24163 D29 2.20972 -0.00199 0.00000 -0.02129 -0.02136 2.18837 D30 0.10726 -0.00152 0.00000 -0.01648 -0.01647 0.09079 D31 -1.96520 -0.00170 0.00000 -0.01802 -0.01808 -1.98328 D32 -1.99487 -0.00048 0.00000 -0.00984 -0.00989 -2.00476 D33 2.18585 -0.00001 0.00000 -0.00503 -0.00500 2.18085 D34 0.11340 -0.00020 0.00000 -0.00657 -0.00661 0.10679 D35 -1.10076 -0.00093 0.00000 -0.00681 -0.00689 -1.10765 D36 0.94641 -0.00167 0.00000 -0.00660 -0.00710 0.93931 D37 3.06155 -0.00191 0.00000 -0.01894 -0.01915 3.04240 D38 1.01346 -0.00015 0.00000 -0.00697 -0.00689 1.00657 D39 3.06063 -0.00089 0.00000 -0.00675 -0.00710 3.05353 D40 -1.10742 -0.00114 0.00000 -0.01909 -0.01915 -1.12656 D41 3.06998 0.00048 0.00000 -0.00134 -0.00118 3.06880 D42 -1.16603 -0.00026 0.00000 -0.00112 -0.00139 -1.16742 D43 0.94911 -0.00051 0.00000 -0.01346 -0.01344 0.93567 D44 0.99096 0.00130 0.00000 0.00617 0.00641 0.99738 D45 -1.12647 -0.00035 0.00000 0.00407 0.00421 -1.12226 D46 3.10522 -0.00021 0.00000 0.00520 0.00536 3.11058 D47 -1.05395 0.00317 0.00000 0.01121 0.01132 -1.04263 D48 3.11180 0.00152 0.00000 0.00911 0.00913 3.12092 D49 1.06030 0.00166 0.00000 0.01024 0.01027 1.07058 D50 3.11382 0.00274 0.00000 0.02070 0.02083 3.13465 D51 0.99638 0.00109 0.00000 0.01859 0.01864 1.01502 D52 -1.05511 0.00123 0.00000 0.01973 0.01978 -1.03533 D53 -1.11421 -0.00138 0.00000 -0.00107 -0.00137 -1.11558 D54 3.07665 0.00048 0.00000 0.01844 0.01853 3.09518 D55 0.98821 -0.00103 0.00000 0.00888 0.00887 0.99708 D56 0.93655 0.00098 0.00000 0.00585 0.00569 0.94224 D57 -1.15578 0.00284 0.00000 0.02536 0.02560 -1.13018 D58 3.03897 0.00133 0.00000 0.01579 0.01593 3.05490 D59 3.05190 -0.00010 0.00000 0.00255 0.00222 3.05413 D60 0.95957 0.00176 0.00000 0.02206 0.02213 0.98170 D61 -1.12887 0.00025 0.00000 0.01249 0.01247 -1.11640 D62 0.15390 -0.00136 0.00000 -0.01510 -0.01535 0.13855 D63 -2.94360 0.00219 0.00000 0.05537 0.05708 -2.88651 D64 2.29120 -0.00095 0.00000 -0.01715 -0.01775 2.27345 D65 -0.80630 0.00261 0.00000 0.05332 0.05469 -0.75162 D66 -1.97364 -0.00143 0.00000 -0.02482 -0.02557 -1.99921 D67 1.21204 0.00212 0.00000 0.04565 0.04687 1.25891 D68 2.15088 0.01773 0.00000 0.25146 0.25010 2.40098 D69 -1.03881 0.01476 0.00000 0.17781 0.17917 -0.85964 Item Value Threshold Converged? Maximum Force 0.105509 0.000450 NO RMS Force 0.011233 0.000300 NO Maximum Displacement 0.264711 0.001800 NO RMS Displacement 0.038061 0.001200 NO Predicted change in Energy=-1.941754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020518 0.004130 -0.003159 2 7 0 0.004316 0.011650 1.499330 3 6 0 1.420764 0.020059 1.981816 4 6 0 2.267273 1.176446 1.374825 5 6 0 1.297262 2.078275 0.589505 6 6 0 0.685632 1.270576 -0.580828 7 1 0 1.472597 0.989868 -1.286588 8 1 0 -0.032415 1.887971 -1.133005 9 6 0 0.158503 2.480552 1.544539 10 6 0 -0.577910 1.220616 1.922521 11 8 0 -1.711104 1.181962 2.470752 12 1 0 -1.920275 1.725012 3.270381 13 1 0 -0.569027 3.168424 1.089022 14 1 0 0.531402 2.986116 2.451211 15 1 0 1.806611 2.970434 0.216564 16 1 0 3.045241 0.794693 0.707169 17 1 0 2.773523 1.739630 2.166442 18 1 0 1.809438 -0.964239 1.706895 19 1 0 1.406210 0.056516 3.075230 20 1 0 0.476641 -0.922085 -0.303494 21 1 0 -1.060068 -0.073679 -0.333925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.502712 0.000000 3 C 2.453094 1.496392 0.000000 4 C 2.916702 2.548180 1.556356 0.000000 5 C 2.527820 2.602004 2.487978 1.539787 0.000000 6 C 1.560845 2.525102 2.944717 2.516948 1.547950 7 H 2.201877 3.297589 3.409645 2.783782 2.176028 8 H 2.196714 3.232819 3.911897 3.476211 2.184330 9 C 2.925762 2.474125 2.799739 2.485238 1.539704 10 C 2.344945 1.407010 2.332284 2.897756 2.455357 11 O 3.219566 2.292588 3.376044 4.126568 3.659608 12 H 4.157712 3.126705 3.966082 4.629213 4.202907 13 H 3.392121 3.234548 3.829955 3.477680 2.218328 14 H 3.901383 3.167230 3.131899 2.728875 2.208317 15 H 3.490794 3.694342 3.459726 2.184530 1.092918 16 H 3.244755 3.238503 2.205382 1.093954 2.171834 17 H 3.940278 3.331585 2.195670 1.095501 2.186495 18 H 2.685286 2.062501 1.093386 2.214140 3.281430 19 H 3.393342 2.109687 1.094118 2.210667 3.205964 20 H 1.093271 2.084496 2.646062 3.229079 3.236205 21 H 1.093675 2.121560 3.394992 3.943835 3.322745 6 7 8 9 10 6 C 0.000000 7 H 1.093713 0.000000 8 H 1.096206 1.759329 0.000000 9 C 2.501818 3.458939 2.748972 0.000000 10 C 2.804601 3.815259 3.174770 1.507519 0.000000 11 O 3.881280 4.928535 4.037761 2.457567 1.259436 12 H 4.672159 5.728698 4.793786 2.805475 1.968016 13 H 2.822127 3.815476 2.620099 1.099984 2.118669 14 H 3.487137 4.340737 3.790834 1.103043 2.151065 15 H 2.186766 2.508720 2.524892 2.172502 3.414396 16 H 2.730047 2.546836 3.748796 3.446240 3.845220 17 H 3.482355 3.765364 4.333780 2.788200 3.400144 18 H 3.389840 3.590674 4.426349 3.823419 3.243381 19 H 3.919175 4.461054 4.809689 3.126617 2.573052 20 H 2.219989 2.369381 2.973826 3.885148 3.264718 21 H 2.217082 2.907420 2.354288 3.396710 2.645604 11 12 13 14 15 11 O 0.000000 12 H 0.988970 0.000000 13 H 2.675733 2.944085 0.000000 14 H 2.878226 2.876133 1.760608 0.000000 15 H 4.544702 4.976601 2.538512 2.572947 0.000000 16 H 5.087536 5.664971 4.340893 3.763430 2.551225 17 H 4.529402 4.821891 3.791429 2.581071 2.500365 18 H 4.193314 4.856678 4.808095 4.218138 4.207464 19 H 3.368927 3.726588 4.186950 3.120456 4.101611 20 H 4.112138 5.052218 4.445760 4.781781 4.146201 21 H 3.141130 4.119013 3.574511 4.433070 4.217525 16 17 18 19 20 16 H 0.000000 17 H 1.759606 0.000000 18 H 2.370760 2.907155 0.000000 19 H 2.973052 2.351236 1.754102 0.000000 20 H 3.250611 4.296624 2.412424 3.638342 0.000000 21 H 4.323368 4.923042 3.632095 4.209729 1.755618 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326515 -1.607762 -0.237302 2 7 0 -0.451510 -0.773497 0.740873 3 6 0 0.490152 0.029201 1.582381 4 6 0 1.484785 0.882998 0.743347 5 6 0 1.046983 0.764969 -0.728164 6 6 0 1.182584 -0.708395 -1.183093 7 1 0 2.234397 -1.007165 -1.157917 8 1 0 0.844927 -0.817451 -2.220282 9 6 0 -0.439664 1.158257 -0.804921 10 6 0 -1.215431 0.143485 -0.004274 11 8 0 -2.464215 -0.013182 -0.050895 12 1 0 -3.087098 0.750796 0.029197 13 1 0 -0.839431 1.151121 -1.829665 14 1 0 -0.625517 2.171687 -0.411065 15 1 0 1.642038 1.421556 -1.367909 16 1 0 2.512600 0.525942 0.856669 17 1 0 1.470721 1.927052 1.074825 18 1 0 1.002876 -0.711545 2.201980 19 1 0 -0.104837 0.647245 2.261427 20 1 0 0.942315 -2.278019 0.368327 21 1 0 -0.374246 -2.237799 -0.792382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4758508 1.6292802 1.6075175 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 497.4375369369 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.24D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226492/Gau-14600.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975063 0.221479 -0.002188 0.013923 Ang= 25.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.639326698 A.U. after 14 cycles NFock= 14 Conv=0.14D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000808403 0.000405444 -0.010993385 2 7 -0.022245214 0.014228835 0.005828743 3 6 0.009862754 0.002638326 0.001537066 4 6 -0.000763885 -0.000712981 -0.000466670 5 6 0.001628998 -0.002151666 -0.002531199 6 6 -0.000953429 0.000120705 0.001481011 7 1 0.000043829 -0.000339722 0.000288096 8 1 0.000534159 0.000215762 -0.000022972 9 6 -0.002613421 -0.002459383 0.011348794 10 6 0.043503840 -0.001031280 -0.021433737 11 8 -0.025863206 -0.021098948 0.030826649 12 1 0.000134620 0.010918385 -0.019224041 13 1 -0.001159916 -0.000353354 0.000952582 14 1 0.000576592 0.001692950 -0.001101392 15 1 -0.001106872 0.000763785 0.001016049 16 1 -0.000490182 -0.000506606 0.000046187 17 1 -0.000227664 -0.000055189 -0.000276619 18 1 -0.000906644 -0.000526968 -0.000182194 19 1 -0.001087247 -0.000973696 -0.000569771 20 1 0.000153905 -0.000290318 0.001928227 21 1 0.000170579 -0.000484081 0.001548575 ------------------------------------------------------------------- Cartesian Forces: Max 0.043503840 RMS 0.009796672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028513551 RMS 0.003865155 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.38D-02 DEPred=-1.94D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 5.0454D-01 1.2414D+00 Trust test= 1.23D+00 RLast= 4.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.00607 0.00715 0.01181 0.02145 Eigenvalues --- 0.02354 0.03087 0.03485 0.03554 0.03860 Eigenvalues --- 0.04316 0.04343 0.04794 0.05052 0.05092 Eigenvalues --- 0.05446 0.05481 0.07085 0.07351 0.07643 Eigenvalues --- 0.07754 0.08053 0.08280 0.08481 0.08793 Eigenvalues --- 0.09003 0.09363 0.09665 0.09784 0.12039 Eigenvalues --- 0.13149 0.16233 0.17937 0.18847 0.23982 Eigenvalues --- 0.24810 0.25221 0.26629 0.26873 0.27202 Eigenvalues --- 0.27575 0.31590 0.32340 0.33695 0.33832 Eigenvalues --- 0.34012 0.34039 0.34041 0.34062 0.34083 Eigenvalues --- 0.34184 0.34197 0.34216 0.34272 0.34344 Eigenvalues --- 0.41456 0.95949 RFO step: Lambda=-1.13895171D-02 EMin= 3.13597750D-03 Quartic linear search produced a step of 0.69104. Iteration 1 RMS(Cart)= 0.04170630 RMS(Int)= 0.02896561 Iteration 2 RMS(Cart)= 0.02628086 RMS(Int)= 0.00504239 Iteration 3 RMS(Cart)= 0.00526869 RMS(Int)= 0.00055226 Iteration 4 RMS(Cart)= 0.00010627 RMS(Int)= 0.00054064 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00054064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83971 0.00508 0.02136 0.01178 0.03285 2.87256 R2 2.94957 -0.00201 -0.00380 -0.00192 -0.00603 2.94354 R3 2.06598 -0.00021 -0.00279 0.00097 -0.00182 2.06416 R4 2.06675 -0.00060 -0.00062 -0.00229 -0.00291 2.06384 R5 2.82777 0.00576 0.01612 0.01791 0.03406 2.86183 R6 2.65886 -0.01717 -0.06217 -0.03400 -0.09534 2.56352 R7 2.94109 -0.00187 -0.00560 -0.00294 -0.00912 2.93197 R8 2.06620 0.00019 -0.00252 0.00263 0.00011 2.06631 R9 2.06758 -0.00058 -0.00086 -0.00206 -0.00293 2.06466 R10 2.90978 0.00007 -0.00006 -0.00020 -0.00071 2.90907 R11 2.06727 -0.00020 -0.00348 0.00149 -0.00199 2.06528 R12 2.07020 -0.00033 -0.00169 -0.00035 -0.00204 2.06816 R13 2.92520 -0.00007 0.00655 -0.00466 0.00202 2.92722 R14 2.90962 0.00196 -0.00225 0.01170 0.00935 2.91897 R15 2.06532 -0.00024 -0.00341 0.00127 -0.00214 2.06318 R16 2.06682 -0.00006 -0.00362 0.00221 -0.00141 2.06541 R17 2.07153 -0.00022 -0.00110 -0.00025 -0.00135 2.07018 R18 2.84880 -0.00434 -0.03028 -0.01128 -0.04070 2.80810 R19 2.07867 0.00015 0.00410 -0.00213 0.00197 2.08063 R20 2.08445 0.00006 0.00552 -0.00354 0.00198 2.08643 R21 2.37999 0.02851 0.06941 0.00075 0.07016 2.45015 R22 1.86888 -0.00958 -0.07970 0.01655 -0.06314 1.80574 A1 1.93747 -0.00177 -0.01241 -0.00147 -0.01438 1.92309 A2 1.84564 -0.00033 -0.01003 -0.00604 -0.01559 1.83005 A3 1.89490 -0.00058 0.00787 -0.02305 -0.01491 1.87998 A4 1.96059 0.00196 0.01186 0.01022 0.02180 1.98239 A5 1.95608 0.00083 0.00578 0.00850 0.01417 1.97025 A6 1.86386 -0.00019 -0.00351 0.01033 0.00621 1.87006 A7 1.91565 -0.00054 0.00854 -0.02269 -0.01403 1.90162 A8 1.87359 0.00052 0.00480 -0.00083 0.00418 1.87777 A9 1.86491 -0.00073 -0.02675 0.02272 -0.00410 1.86081 A10 1.97498 -0.00113 0.00470 -0.00893 -0.00424 1.97074 A11 1.82384 -0.00012 -0.02626 0.01403 -0.01202 1.81182 A12 1.88580 -0.00064 0.00668 -0.01888 -0.01241 1.87339 A13 1.95786 0.00130 0.00887 0.00459 0.01341 1.97127 A14 1.95221 0.00094 0.00572 0.00898 0.01444 1.96665 A15 1.86085 -0.00044 -0.00158 0.00010 -0.00180 1.85905 A16 1.86653 -0.00010 -0.00755 0.00525 -0.00296 1.86356 A17 1.94501 0.00056 0.00424 -0.00528 -0.00065 1.94436 A18 1.92997 -0.00075 -0.00276 0.00022 -0.00252 1.92745 A19 1.91890 -0.00009 -0.00089 0.00352 0.00267 1.92156 A20 1.93753 0.00022 0.00706 -0.00711 0.00028 1.93781 A21 1.86688 0.00015 0.00014 0.00317 0.00320 1.87008 A22 1.90595 0.00095 0.00708 -0.01033 -0.00289 1.90306 A23 1.87821 -0.00074 -0.00580 0.00415 -0.00144 1.87676 A24 1.93750 0.00004 0.00368 0.00392 0.00734 1.94484 A25 1.88920 -0.00027 -0.00064 0.00569 0.00444 1.89364 A26 1.93060 -0.00058 0.00115 0.00075 0.00177 1.93238 A27 1.92098 0.00060 -0.00558 -0.00410 -0.00933 1.91165 A28 1.89897 0.00069 0.00762 -0.00187 0.00561 1.90458 A29 1.93489 0.00058 -0.00034 -0.00298 -0.00306 1.93183 A30 1.92523 -0.00086 -0.00605 0.00846 0.00220 1.92743 A31 1.91504 -0.00062 -0.00465 -0.00165 -0.00632 1.90872 A32 1.92386 0.00005 0.00313 -0.00290 0.00034 1.92420 A33 1.86589 0.00014 0.00011 0.00093 0.00101 1.86689 A34 1.87386 -0.00360 -0.01519 -0.00916 -0.02385 1.85001 A35 1.97762 0.00127 0.00985 -0.00187 0.00673 1.98435 A36 1.96012 0.00080 0.00887 -0.00153 0.00794 1.96806 A37 1.87904 0.00040 -0.00774 -0.00715 -0.01482 1.86422 A38 1.91996 0.00227 0.00938 0.02465 0.03380 1.95376 A39 1.85185 -0.00097 -0.00516 -0.00385 -0.00891 1.84294 A40 2.02704 0.00671 0.03592 0.01299 0.04892 2.07596 A41 2.06790 -0.00527 -0.04900 0.00233 -0.04793 2.01997 A42 2.18257 -0.00157 0.00976 -0.01734 -0.00961 2.17296 A43 2.12399 -0.00833 0.02045 -0.09450 -0.07404 2.04995 D1 -1.05325 -0.00078 0.00991 -0.02700 -0.01713 -1.07038 D2 0.96749 -0.00164 -0.01462 -0.01237 -0.02695 0.94055 D3 1.07758 0.00038 0.01064 -0.01922 -0.00852 1.06906 D4 3.09833 -0.00048 -0.01388 -0.00460 -0.01834 3.07999 D5 3.07233 -0.00027 0.00533 -0.02094 -0.01558 3.05675 D6 -1.19011 -0.00113 -0.01919 -0.00632 -0.02541 -1.21551 D7 0.08342 0.00066 -0.00121 0.01657 0.01538 0.09880 D8 2.19089 0.00070 -0.00226 0.01147 0.00926 2.20015 D9 -2.02894 0.00070 -0.00619 0.01610 0.00998 -2.01897 D10 -1.97901 0.00097 0.01193 0.01849 0.03070 -1.94831 D11 0.12846 0.00101 0.01088 0.01339 0.02458 0.15304 D12 2.19181 0.00101 0.00695 0.01801 0.02530 2.21711 D13 2.20560 -0.00076 0.00421 -0.00817 -0.00419 2.20140 D14 -1.97012 -0.00073 0.00316 -0.01327 -0.01031 -1.98044 D15 0.09323 -0.00073 -0.00078 -0.00864 -0.00959 0.08364 D16 0.94021 0.00080 -0.00856 0.01762 0.00938 0.94959 D17 -1.19469 -0.00006 -0.00454 0.00771 0.00333 -1.19136 D18 3.11167 0.00076 0.00671 0.00903 0.01587 3.12754 D19 -1.08603 0.00087 -0.00404 0.01778 0.01377 -1.07226 D20 3.06225 0.00000 -0.00002 0.00788 0.00772 3.06997 D21 1.08543 0.00083 0.01123 0.00919 0.02026 1.10569 D22 -1.12455 0.00014 0.00914 -0.01586 -0.00678 -1.13133 D23 1.90855 -0.00115 -0.03595 -0.03632 -0.07095 1.83759 D24 0.92953 -0.00059 0.00780 -0.03105 -0.02308 0.90645 D25 -2.32056 -0.00189 -0.03729 -0.05151 -0.08724 -2.40781 D26 0.13008 -0.00037 0.00955 -0.00491 0.00431 0.13439 D27 -1.96749 -0.00053 0.01292 -0.00946 0.00330 -1.96419 D28 2.24163 -0.00060 0.01181 -0.01018 0.00137 2.24300 D29 2.18837 -0.00039 -0.01476 0.01022 -0.00475 2.18362 D30 0.09079 -0.00055 -0.01138 0.00567 -0.00576 0.08503 D31 -1.98328 -0.00062 -0.01249 0.00495 -0.00769 -1.99097 D32 -2.00476 0.00060 -0.00683 0.01981 0.01292 -1.99184 D33 2.18085 0.00044 -0.00346 0.01526 0.01191 2.19276 D34 0.10679 0.00037 -0.00457 0.01454 0.00998 0.11677 D35 -1.10765 -0.00117 -0.00476 -0.01046 -0.01530 -1.12295 D36 0.93931 -0.00140 -0.00490 -0.00694 -0.01239 0.92693 D37 3.04240 -0.00110 -0.01323 -0.00700 -0.02038 3.02202 D38 1.00657 -0.00060 -0.00476 -0.01163 -0.01636 0.99021 D39 3.05353 -0.00083 -0.00490 -0.00811 -0.01345 3.04008 D40 -1.12656 -0.00053 -0.01323 -0.00817 -0.02145 -1.14801 D41 3.06880 -0.00033 -0.00082 -0.00988 -0.01054 3.05826 D42 -1.16742 -0.00055 -0.00096 -0.00636 -0.00763 -1.17505 D43 0.93567 -0.00026 -0.00929 -0.00642 -0.01563 0.92004 D44 0.99738 0.00106 0.00443 0.00101 0.00577 1.00314 D45 -1.12226 0.00030 0.00291 0.00687 0.00993 -1.11233 D46 3.11058 0.00047 0.00370 0.00846 0.01229 3.12287 D47 -1.04263 0.00158 0.00783 -0.00147 0.00660 -1.03603 D48 3.12092 0.00082 0.00631 0.00439 0.01077 3.13169 D49 1.07058 0.00099 0.00710 0.00598 0.01313 1.08370 D50 3.13465 0.00136 0.01440 -0.00049 0.01418 -3.13435 D51 1.01502 0.00060 0.01288 0.00537 0.01835 1.03337 D52 -1.03533 0.00077 0.01367 0.00695 0.02071 -1.01462 D53 -1.11558 -0.00039 -0.00095 -0.00978 -0.01067 -1.12625 D54 3.09518 0.00075 0.01281 0.00627 0.01924 3.11443 D55 0.99708 0.00051 0.00613 0.01380 0.02010 1.01718 D56 0.94224 0.00018 0.00393 -0.01669 -0.01251 0.92974 D57 -1.13018 0.00132 0.01769 -0.00064 0.01741 -1.11277 D58 3.05490 0.00108 0.01101 0.00689 0.01827 3.07317 D59 3.05413 -0.00034 0.00154 -0.01470 -0.01322 3.04091 D60 0.98170 0.00080 0.01529 0.00135 0.01670 0.99840 D61 -1.11640 0.00057 0.00862 0.00888 0.01755 -1.09885 D62 0.13855 0.00024 -0.01061 0.02992 0.01914 0.15769 D63 -2.88651 0.00183 0.03945 0.05034 0.09153 -2.79498 D64 2.27345 -0.00009 -0.01227 0.01833 0.00582 2.27927 D65 -0.75162 0.00151 0.03779 0.03875 0.07821 -0.67341 D66 -1.99921 0.00017 -0.01767 0.02271 0.00444 -1.99477 D67 1.25891 0.00176 0.03239 0.04313 0.07683 1.33574 D68 2.40098 0.01589 0.17283 0.29457 0.46499 2.86597 D69 -0.85964 0.01500 0.12381 0.27433 0.40055 -0.45908 Item Value Threshold Converged? Maximum Force 0.028514 0.000450 NO RMS Force 0.003865 0.000300 NO Maximum Displacement 0.602486 0.001800 NO RMS Displacement 0.070138 0.001200 NO Predicted change in Energy=-1.299666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029841 0.002861 0.013054 2 7 0 0.015409 0.018137 1.532398 3 6 0 1.461711 0.018821 1.981474 4 6 0 2.288398 1.172425 1.354546 5 6 0 1.292355 2.077750 0.607497 6 6 0 0.658727 1.278025 -0.558010 7 1 0 1.436360 1.007770 -1.276917 8 1 0 -0.068787 1.898774 -1.092333 9 6 0 0.175256 2.461286 1.602959 10 6 0 -0.519966 1.193732 1.946642 11 8 0 -1.714104 1.123334 2.446794 12 1 0 -2.025187 1.872683 2.951559 13 1 0 -0.584009 3.135728 1.177636 14 1 0 0.560900 2.976651 2.500005 15 1 0 1.776970 2.982916 0.236254 16 1 0 3.042616 0.791618 0.661315 17 1 0 2.818060 1.729958 2.133247 18 1 0 1.824961 -0.971440 1.693276 19 1 0 1.463471 0.044543 3.073740 20 1 0 0.466908 -0.927088 -0.272552 21 1 0 -1.076112 -0.085556 -0.287380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.520095 0.000000 3 C 2.469749 1.514417 0.000000 4 C 2.922621 2.555483 1.551533 0.000000 5 C 2.531152 2.593847 2.481065 1.539414 0.000000 6 C 1.557653 2.524080 2.946075 2.514925 1.549016 7 H 2.196272 3.300110 3.405256 2.770861 2.171776 8 H 2.194968 3.230031 3.914708 3.474351 2.184985 9 C 2.934914 2.449389 2.786373 2.487617 1.544654 10 C 2.323179 1.356557 2.304055 2.870181 2.420600 11 O 3.164695 2.246952 3.394447 4.149148 3.651399 12 H 4.014033 3.101192 4.066489 4.652723 4.067280 13 H 3.387951 3.194454 3.813953 3.483759 2.228254 14 H 3.921395 3.160164 3.135139 2.748009 2.219153 15 H 3.492150 3.684156 3.454134 2.188609 1.091787 16 H 3.237649 3.243616 2.199840 1.092899 2.172658 17 H 3.948244 3.338594 2.188769 1.094423 2.185555 18 H 2.685647 2.068725 1.093446 2.219385 3.280266 19 H 3.405806 2.115021 1.092570 2.215457 3.200869 20 H 1.092307 2.086898 2.639130 3.220749 3.238039 21 H 1.092136 2.124561 3.405750 3.949476 3.330215 6 7 8 9 10 6 C 0.000000 7 H 1.092968 0.000000 8 H 1.095494 1.758814 0.000000 9 C 2.510704 3.463636 2.764158 0.000000 10 C 2.769423 3.775331 3.152144 1.485983 0.000000 11 O 3.831853 4.879016 3.979170 2.464113 1.296562 12 H 4.458037 5.532666 4.492354 2.647098 1.933010 13 H 2.829827 3.825562 2.635956 1.101025 2.089694 14 H 3.499480 4.348340 3.803054 1.104091 2.157147 15 H 2.188145 2.511355 2.519390 2.169209 3.376762 16 H 2.721447 2.526563 3.739238 3.449092 3.808641 17 H 3.479918 3.749649 4.332061 2.792931 3.385968 18 H 3.389467 3.590310 4.425385 3.809632 3.201694 19 H 3.919017 4.456091 4.810629 3.108591 2.554409 20 H 2.231771 2.385846 2.990737 3.883771 3.224378 21 H 2.223119 2.913256 2.366478 3.409649 2.633767 11 12 13 14 15 11 O 0.000000 12 H 0.955555 0.000000 13 H 2.633934 2.611337 0.000000 14 H 2.934836 2.847893 1.756355 0.000000 15 H 4.531239 4.802281 2.546325 2.569715 0.000000 16 H 5.091596 5.665382 4.349005 3.783393 2.565993 17 H 4.583319 4.913965 3.803085 2.604520 2.500471 18 H 4.181010 4.949339 4.789348 4.223279 4.214516 19 H 3.413770 3.940528 4.164470 3.121068 4.096784 20 H 4.044240 4.944102 4.440039 4.789059 4.154910 21 H 3.056821 3.902073 3.572829 4.452689 4.222533 16 17 18 19 20 16 H 0.000000 17 H 1.759969 0.000000 18 H 2.378235 2.911593 0.000000 19 H 2.978525 2.357978 1.751735 0.000000 20 H 3.234243 4.286686 2.389718 3.624206 0.000000 21 H 4.316639 4.931542 3.622708 4.214680 1.757642 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247132 -1.619313 -0.214862 2 7 0 -0.470367 -0.714909 0.774045 3 6 0 0.559824 0.057948 1.570825 4 6 0 1.556892 0.837707 0.673559 5 6 0 1.040498 0.718879 -0.771782 6 6 0 1.093327 -0.766905 -1.206647 7 1 0 2.132704 -1.104804 -1.216616 8 1 0 0.711624 -0.876947 -2.227578 9 6 0 -0.433921 1.179312 -0.778407 10 6 0 -1.172907 0.198874 0.058722 11 8 0 -2.455103 0.012195 0.011854 12 1 0 -2.996584 0.744331 -0.277734 13 1 0 -0.898878 1.160419 -1.776261 14 1 0 -0.560286 2.213009 -0.411639 15 1 0 1.620573 1.342178 -1.455164 16 1 0 2.566221 0.425020 0.746856 17 1 0 1.613126 1.885188 0.985623 18 1 0 1.045329 -0.707830 2.181965 19 1 0 0.016932 0.708054 2.260999 20 1 0 0.845418 -2.291878 0.403881 21 1 0 -0.507871 -2.228962 -0.715921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4863971 1.6401106 1.6208251 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 498.6479520661 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.22D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226492/Gau-14600.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 0.010085 -0.015224 0.015851 Ang= 2.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.653607439 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001678527 -0.000644011 -0.004037345 2 7 0.006893551 -0.002723367 0.001039334 3 6 0.002895065 -0.004584615 -0.001665864 4 6 -0.001418974 0.000451418 -0.000024907 5 6 0.001321972 -0.000465023 -0.002462884 6 6 -0.000401151 0.000481185 0.001445467 7 1 0.000182994 -0.000503922 -0.000328983 8 1 0.000027539 0.000106381 -0.000174192 9 6 0.000872902 0.005977749 0.008771908 10 6 -0.018381209 0.002961398 0.000838141 11 8 0.013907822 -0.027884475 -0.003838155 12 1 -0.007004477 0.025927057 0.002055197 13 1 0.000954866 0.000195447 -0.000435759 14 1 0.001152351 -0.000711669 -0.001919843 15 1 0.000024845 0.000612920 0.000264645 16 1 -0.000086291 -0.000420825 -0.000347138 17 1 0.000228575 0.000258732 0.000047900 18 1 0.000614077 0.000455869 -0.000071173 19 1 -0.000731575 0.000103431 -0.000039125 20 1 0.000785463 0.000350053 0.000732701 21 1 -0.000159816 0.000056265 0.000150075 ------------------------------------------------------------------- Cartesian Forces: Max 0.027884475 RMS 0.006045956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023702627 RMS 0.002841577 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.43D-02 DEPred=-1.30D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-01 DXNew= 8.4853D-01 2.0363D+00 Trust test= 1.10D+00 RLast= 6.79D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00610 0.00697 0.01204 0.02075 Eigenvalues --- 0.02230 0.02374 0.03462 0.03552 0.03856 Eigenvalues --- 0.04314 0.04382 0.04799 0.04969 0.05058 Eigenvalues --- 0.05414 0.05445 0.07144 0.07317 0.07693 Eigenvalues --- 0.07747 0.08050 0.08152 0.08521 0.08679 Eigenvalues --- 0.09103 0.09367 0.09683 0.09737 0.11958 Eigenvalues --- 0.13159 0.15742 0.17875 0.18937 0.23964 Eigenvalues --- 0.24739 0.25222 0.26773 0.27071 0.27217 Eigenvalues --- 0.28221 0.31686 0.32382 0.33821 0.34011 Eigenvalues --- 0.34038 0.34040 0.34062 0.34082 0.34184 Eigenvalues --- 0.34196 0.34215 0.34266 0.34339 0.35404 Eigenvalues --- 0.49011 1.00107 RFO step: Lambda=-6.06424512D-03 EMin= 3.15192276D-03 Quartic linear search produced a step of 0.28233. Iteration 1 RMS(Cart)= 0.05048127 RMS(Int)= 0.01355972 Iteration 2 RMS(Cart)= 0.01505347 RMS(Int)= 0.00083296 Iteration 3 RMS(Cart)= 0.00079373 RMS(Int)= 0.00016442 Iteration 4 RMS(Cart)= 0.00000184 RMS(Int)= 0.00016441 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87256 0.00260 0.00927 0.01010 0.01924 2.89181 R2 2.94354 -0.00019 -0.00170 0.00077 -0.00117 2.94237 R3 2.06416 -0.00013 -0.00051 -0.00108 -0.00160 2.06256 R4 2.06384 0.00011 -0.00082 0.00058 -0.00024 2.06359 R5 2.86183 0.00113 0.00962 0.00415 0.01376 2.87559 R6 2.56352 0.00812 -0.02692 0.02156 -0.00533 2.55819 R7 2.93197 0.00080 -0.00257 -0.00041 -0.00289 2.92908 R8 2.06631 -0.00019 0.00003 -0.00148 -0.00145 2.06487 R9 2.06466 -0.00003 -0.00083 0.00001 -0.00082 2.06384 R10 2.90907 0.00057 -0.00020 0.00006 -0.00007 2.90900 R11 2.06528 0.00031 -0.00056 0.00026 -0.00030 2.06497 R12 2.06816 0.00028 -0.00058 0.00072 0.00014 2.06830 R13 2.92722 -0.00027 0.00057 0.00345 0.00399 2.93120 R14 2.91897 0.00273 0.00264 0.00776 0.01049 2.92946 R15 2.06318 0.00043 -0.00060 0.00072 0.00012 2.06329 R16 2.06541 0.00047 -0.00040 0.00071 0.00031 2.06572 R17 2.07018 0.00012 -0.00038 0.00028 -0.00010 2.07008 R18 2.80810 0.00440 -0.01149 0.01558 0.00422 2.81232 R19 2.08063 -0.00037 0.00056 -0.00027 0.00028 2.08092 R20 2.08643 -0.00149 0.00056 -0.00379 -0.00323 2.08320 R21 2.45015 -0.00694 0.01981 0.00425 0.02405 2.47420 R22 1.80574 0.02370 -0.01783 0.05459 0.03676 1.84250 A1 1.92309 0.00032 -0.00406 -0.00825 -0.01256 1.91053 A2 1.83005 -0.00056 -0.00440 -0.00470 -0.00900 1.82105 A3 1.87998 -0.00004 -0.00421 0.00630 0.00228 1.88226 A4 1.98239 -0.00040 0.00615 -0.00050 0.00565 1.98804 A5 1.97025 0.00025 0.00400 0.00292 0.00675 1.97699 A6 1.87006 0.00039 0.00175 0.00432 0.00585 1.87592 A7 1.90162 -0.00099 -0.00396 -0.00131 -0.00504 1.89658 A8 1.87777 -0.00141 0.00118 -0.01973 -0.01842 1.85934 A9 1.86081 0.00274 -0.00116 0.02749 0.02591 1.88672 A10 1.97074 -0.00122 -0.00120 -0.00539 -0.00685 1.96390 A11 1.81182 0.00100 -0.00339 0.00287 -0.00041 1.81142 A12 1.87339 -0.00012 -0.00350 -0.00159 -0.00498 1.86841 A13 1.97127 0.00003 0.00379 0.00008 0.00396 1.97523 A14 1.96665 0.00040 0.00408 0.00129 0.00531 1.97196 A15 1.85905 0.00000 -0.00051 0.00318 0.00253 1.86158 A16 1.86356 0.00182 -0.00084 0.00496 0.00389 1.86746 A17 1.94436 -0.00088 -0.00018 -0.00345 -0.00351 1.94085 A18 1.92745 -0.00023 -0.00071 0.00094 0.00022 1.92767 A19 1.92156 -0.00048 0.00075 -0.00315 -0.00233 1.91923 A20 1.93781 -0.00067 0.00008 0.00072 0.00087 1.93868 A21 1.87008 0.00039 0.00090 -0.00011 0.00076 1.87084 A22 1.90306 -0.00127 -0.00082 -0.00091 -0.00155 1.90151 A23 1.87676 0.00120 -0.00041 0.00036 -0.00026 1.87650 A24 1.94484 0.00024 0.00207 -0.00221 -0.00010 1.94474 A25 1.89364 0.00046 0.00125 0.00356 0.00475 1.89839 A26 1.93238 0.00044 0.00050 0.00429 0.00467 1.93704 A27 1.91165 -0.00104 -0.00263 -0.00503 -0.00750 1.90415 A28 1.90458 0.00060 0.00159 0.00568 0.00715 1.91174 A29 1.93183 -0.00097 -0.00087 -0.00705 -0.00779 1.92404 A30 1.92743 0.00042 0.00062 0.00033 0.00085 1.92828 A31 1.90872 0.00009 -0.00178 -0.00261 -0.00432 1.90441 A32 1.92420 -0.00025 0.00010 0.00451 0.00457 1.92877 A33 1.86689 0.00009 0.00028 -0.00105 -0.00078 1.86612 A34 1.85001 0.00007 -0.00673 -0.00835 -0.01555 1.83446 A35 1.98435 -0.00131 0.00190 -0.01215 -0.01031 1.97404 A36 1.96806 -0.00054 0.00224 -0.00454 -0.00204 1.96602 A37 1.86422 0.00066 -0.00418 0.00624 0.00214 1.86636 A38 1.95376 0.00072 0.00954 0.01414 0.02366 1.97742 A39 1.84294 0.00048 -0.00252 0.00579 0.00313 1.84606 A40 2.07596 -0.00254 0.01381 -0.00703 0.00589 2.08185 A41 2.01997 0.00453 -0.01353 0.01322 -0.00015 2.01982 A42 2.17296 -0.00193 -0.00271 -0.00518 -0.00773 2.16523 A43 2.04995 -0.01036 -0.02090 -0.05716 -0.07806 1.97189 D1 -1.07038 -0.00053 -0.00484 -0.01296 -0.01787 -1.08825 D2 0.94055 0.00144 -0.00761 0.00823 0.00023 0.94078 D3 1.06906 -0.00118 -0.00241 -0.02094 -0.02323 1.04583 D4 3.07999 0.00079 -0.00518 0.00026 -0.00512 3.07486 D5 3.05675 -0.00102 -0.00440 -0.01550 -0.01982 3.03693 D6 -1.21551 0.00095 -0.00717 0.00569 -0.00171 -1.21723 D7 0.09880 -0.00023 0.00434 0.01138 0.01566 0.11446 D8 2.20015 -0.00034 0.00261 0.00740 0.01002 2.21016 D9 -2.01897 -0.00057 0.00282 0.00190 0.00474 -2.01423 D10 -1.94831 0.00052 0.00867 0.02325 0.03194 -1.91637 D11 0.15304 0.00041 0.00694 0.01927 0.02630 0.17933 D12 2.21711 0.00018 0.00714 0.01377 0.02102 2.23813 D13 2.20140 0.00012 -0.00118 0.01558 0.01421 2.21561 D14 -1.98044 0.00001 -0.00291 0.01159 0.00857 -1.97187 D15 0.08364 -0.00022 -0.00271 0.00609 0.00329 0.08693 D16 0.94959 0.00017 0.00265 0.00763 0.01039 0.95998 D17 -1.19136 0.00016 0.00094 0.00867 0.00966 -1.18171 D18 3.12754 -0.00023 0.00448 0.00448 0.00897 3.13651 D19 -1.07226 0.00087 0.00389 0.01687 0.02091 -1.05135 D20 3.06997 0.00086 0.00218 0.01792 0.02018 3.09015 D21 1.10569 0.00047 0.00572 0.01373 0.01949 1.12518 D22 -1.13133 -0.00128 -0.00192 -0.05673 -0.05879 -1.19012 D23 1.83759 -0.00110 -0.02003 -0.05115 -0.07118 1.76641 D24 0.90645 -0.00174 -0.00651 -0.05410 -0.06096 0.84549 D25 -2.40781 -0.00156 -0.02463 -0.04852 -0.07335 -2.48116 D26 0.13439 -0.00039 0.00122 -0.00054 0.00064 0.13503 D27 -1.96419 -0.00044 0.00093 0.00217 0.00306 -1.96113 D28 2.24300 -0.00021 0.00039 0.00391 0.00422 2.24722 D29 2.18362 0.00008 -0.00134 -0.00054 -0.00191 2.18171 D30 0.08503 0.00002 -0.00163 0.00217 0.00052 0.08555 D31 -1.99097 0.00025 -0.00217 0.00391 0.00167 -1.98929 D32 -1.99184 0.00039 0.00365 0.00465 0.00838 -1.98346 D33 2.19276 0.00034 0.00336 0.00736 0.01080 2.20357 D34 0.11677 0.00057 0.00282 0.00910 0.01196 0.12873 D35 -1.12295 0.00004 -0.00432 0.00325 -0.00113 -1.12408 D36 0.92693 0.00058 -0.00350 0.00718 0.00353 0.93045 D37 3.02202 0.00020 -0.00575 -0.00007 -0.00589 3.01613 D38 0.99021 -0.00019 -0.00462 0.00030 -0.00434 0.98587 D39 3.04008 0.00035 -0.00380 0.00423 0.00032 3.04040 D40 -1.14801 -0.00003 -0.00605 -0.00303 -0.00909 -1.15710 D41 3.05826 -0.00043 -0.00298 -0.00139 -0.00434 3.05392 D42 -1.17505 0.00011 -0.00215 0.00254 0.00032 -1.17473 D43 0.92004 -0.00027 -0.00441 -0.00472 -0.00910 0.91095 D44 1.00314 -0.00042 0.00163 -0.01033 -0.00865 0.99449 D45 -1.11233 0.00034 0.00280 -0.00359 -0.00085 -1.11317 D46 3.12287 0.00033 0.00347 -0.00340 0.00001 3.12288 D47 -1.03603 -0.00141 0.00186 -0.01223 -0.01013 -1.04615 D48 3.13169 -0.00065 0.00304 -0.00549 -0.00232 3.12937 D49 1.08370 -0.00066 0.00371 -0.00530 -0.00147 1.08224 D50 -3.13435 -0.00068 0.00400 -0.01090 -0.00676 -3.14111 D51 1.03337 0.00008 0.00518 -0.00416 0.00105 1.03442 D52 -1.01462 0.00006 0.00585 -0.00397 0.00190 -1.01272 D53 -1.12625 0.00020 -0.00301 -0.03277 -0.03549 -1.16175 D54 3.11443 0.00007 0.00543 -0.02842 -0.02293 3.09150 D55 1.01718 0.00081 0.00568 -0.02366 -0.01796 0.99922 D56 0.92974 -0.00040 -0.00353 -0.03175 -0.03493 0.89481 D57 -1.11277 -0.00053 0.00492 -0.02740 -0.02236 -1.13513 D58 3.07317 0.00021 0.00516 -0.02263 -0.01739 3.05578 D59 3.04091 -0.00021 -0.00373 -0.02737 -0.03086 3.01004 D60 0.99840 -0.00034 0.00471 -0.02301 -0.01829 0.98011 D61 -1.09885 0.00040 0.00496 -0.01825 -0.01332 -1.11217 D62 0.15769 0.00164 0.00540 0.06205 0.06728 0.22497 D63 -2.79498 0.00077 0.02584 0.05403 0.07981 -2.71518 D64 2.27927 0.00049 0.00164 0.04668 0.04828 2.32755 D65 -0.67341 -0.00038 0.02208 0.03866 0.06081 -0.61260 D66 -1.99477 0.00183 0.00125 0.06466 0.06604 -1.92873 D67 1.33574 0.00096 0.02169 0.05665 0.07857 1.41431 D68 2.86597 0.00909 0.13128 0.17205 0.30292 -3.11429 D69 -0.45908 0.00926 0.11309 0.17793 0.29143 -0.16766 Item Value Threshold Converged? Maximum Force 0.023703 0.000450 NO RMS Force 0.002842 0.000300 NO Maximum Displacement 0.553601 0.001800 NO RMS Displacement 0.063094 0.001200 NO Predicted change in Energy=-5.132809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036534 -0.008407 0.035684 2 7 0 0.037770 0.009488 1.564052 3 6 0 1.501365 0.008675 1.980531 4 6 0 2.301779 1.170868 1.339315 5 6 0 1.283670 2.078378 0.625482 6 6 0 0.623810 1.282758 -0.531051 7 1 0 1.387634 1.024200 -1.269060 8 1 0 -0.120721 1.899924 -1.045605 9 6 0 0.190902 2.456080 1.658114 10 6 0 -0.512343 1.180379 1.962788 11 8 0 -1.742465 1.108806 2.405416 12 1 0 -2.107035 1.976922 2.658606 13 1 0 -0.563326 3.149743 1.254929 14 1 0 0.604713 2.950191 2.552461 15 1 0 1.754471 2.990655 0.253690 16 1 0 3.035555 0.796470 0.621349 17 1 0 2.852741 1.724417 2.106093 18 1 0 1.858110 -0.978310 1.676321 19 1 0 1.523677 0.026891 3.072290 20 1 0 0.476084 -0.928957 -0.249095 21 1 0 -1.085762 -0.116244 -0.247108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.530278 0.000000 3 C 2.479487 1.521698 0.000000 4 C 2.925381 2.554417 1.550004 0.000000 5 C 2.538794 2.591040 2.483389 1.539377 0.000000 6 C 1.557033 2.520737 2.949819 2.515227 1.551127 7 H 2.190180 3.298226 3.406474 2.767813 2.170573 8 H 2.194995 3.226326 3.919883 3.476762 2.190135 9 C 2.959342 2.453183 2.794827 2.491828 1.550203 10 C 2.313728 1.353736 2.329855 2.882377 2.412562 11 O 3.126339 2.255134 3.451557 4.182862 3.642215 12 H 3.886930 3.109506 4.165853 4.672033 3.954841 13 H 3.426074 3.212176 3.828284 3.483087 2.226077 14 H 3.936835 3.153745 3.127876 2.741852 2.221326 15 H 3.499943 3.681232 3.455177 2.188551 1.091848 16 H 3.229328 3.239559 2.195845 1.092738 2.170808 17 H 3.954388 3.340486 2.187636 1.094497 2.186202 18 H 2.687392 2.074123 1.092681 2.220221 3.282924 19 H 3.414159 2.117310 1.092139 2.217505 3.202042 20 H 1.091461 2.088134 2.627088 3.203978 3.234369 21 H 1.092007 2.135049 3.416315 3.955860 3.345443 6 7 8 9 10 6 C 0.000000 7 H 1.093132 0.000000 8 H 1.095439 1.758397 0.000000 9 C 2.521217 3.471426 2.777862 0.000000 10 C 2.742364 3.752219 3.117939 1.488218 0.000000 11 O 3.775229 4.827676 3.894287 2.472148 1.309290 12 H 4.255971 5.342935 4.203873 2.551684 1.913553 13 H 2.843352 3.833366 2.655259 1.101175 2.093337 14 H 3.505530 4.350451 3.817773 1.102380 2.174342 15 H 2.193428 2.514018 2.528677 2.168623 3.366981 16 H 2.716801 2.518163 3.736097 3.452714 3.812404 17 H 3.481051 3.745463 4.336528 2.796677 3.411789 18 H 3.392405 3.592584 4.428192 3.817715 3.218858 19 H 3.920590 4.456507 4.813456 3.110810 2.589769 20 H 2.234503 2.384549 2.998862 3.895799 3.212276 21 H 2.227210 2.909069 2.373570 3.446243 2.625583 11 12 13 14 15 11 O 0.000000 12 H 0.975008 0.000000 13 H 2.622864 2.393503 0.000000 14 H 2.986899 2.883071 1.757192 0.000000 15 H 4.516618 4.660741 2.529816 2.570589 0.000000 16 H 5.109787 5.655980 4.346408 3.778452 2.567255 17 H 4.645911 4.996839 3.798098 2.599115 2.498190 18 H 4.225135 5.041890 4.804346 4.215655 4.217500 19 H 3.504702 4.141958 4.172599 3.108118 4.096543 20 H 4.015080 4.855034 4.469704 4.786758 4.153363 21 H 2.994644 3.723912 3.632592 4.483115 4.239168 16 17 18 19 20 16 H 0.000000 17 H 1.760390 0.000000 18 H 2.376802 2.911826 0.000000 19 H 2.980795 2.362529 1.752429 0.000000 20 H 3.207126 4.270339 2.370581 3.611467 0.000000 21 H 4.309584 4.943419 3.620651 4.224697 1.760644 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176668 -1.569052 -0.469501 2 7 0 -0.450322 -0.805092 0.698831 3 6 0 0.664736 -0.205704 1.543191 4 6 0 1.628858 0.678781 0.712127 5 6 0 1.014607 0.817066 -0.692598 6 6 0 0.977890 -0.579775 -1.366008 7 1 0 2.001497 -0.938000 -1.503262 8 1 0 0.526890 -0.513912 -2.362125 9 6 0 -0.439572 1.325011 -0.517991 10 6 0 -1.160782 0.211945 0.157089 11 8 0 -2.454708 0.025723 0.084166 12 1 0 -2.923658 0.771413 -0.333774 13 1 0 -0.952272 1.505192 -1.475728 14 1 0 -0.492991 2.277555 0.034319 15 1 0 1.571506 1.530857 -1.302924 16 1 0 2.620548 0.225124 0.642679 17 1 0 1.753401 1.657773 1.185400 18 1 0 1.153870 -1.077137 1.985122 19 1 0 0.189268 0.336113 2.363637 20 1 0 0.793593 -2.332977 0.007062 21 1 0 -0.626167 -2.081769 -1.003406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4774145 1.6413084 1.6196666 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 498.0241883213 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.23D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226492/Gau-14600.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996393 -0.080760 -0.023301 0.011687 Ang= -9.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.658826660 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003025119 -0.000740666 0.000433805 2 7 0.012168505 -0.000322052 0.004664650 3 6 -0.003199963 -0.004625781 -0.003024195 4 6 -0.001096056 0.000843581 -0.000283410 5 6 0.000765454 -0.000516298 -0.001179841 6 6 0.000972849 0.000512438 0.000554768 7 1 0.000107613 -0.000150999 -0.000535303 8 1 -0.000115593 0.000291509 0.000169026 9 6 -0.000781717 0.003988205 0.003698181 10 6 -0.024975039 -0.001177525 0.003993051 11 8 0.017539755 -0.003358140 -0.005565898 12 1 -0.002226815 0.005208310 -0.000949357 13 1 0.001185831 0.000689983 -0.000079948 14 1 0.000993618 -0.002145776 -0.000891814 15 1 0.000174277 0.000211331 -0.000419523 16 1 0.000207327 -0.000335250 -0.000417045 17 1 0.000124667 0.000233571 -0.000106295 18 1 0.001198225 0.000533826 -0.000103069 19 1 -0.000784482 0.000518550 -0.000037973 20 1 0.000754170 0.000178948 0.000064835 21 1 0.000012494 0.000162236 0.000015357 ------------------------------------------------------------------- Cartesian Forces: Max 0.024975039 RMS 0.004530598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016680120 RMS 0.001807484 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.22D-03 DEPred=-5.13D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 1.4270D+00 1.4862D+00 Trust test= 1.02D+00 RLast= 4.95D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00612 0.00633 0.01219 0.02191 Eigenvalues --- 0.02369 0.02674 0.03456 0.03573 0.03918 Eigenvalues --- 0.04326 0.04403 0.04811 0.04944 0.05048 Eigenvalues --- 0.05397 0.05506 0.07133 0.07350 0.07730 Eigenvalues --- 0.07771 0.07992 0.08085 0.08384 0.08689 Eigenvalues --- 0.09091 0.09314 0.09623 0.09704 0.11916 Eigenvalues --- 0.13187 0.16108 0.17844 0.18910 0.23962 Eigenvalues --- 0.24752 0.24990 0.26711 0.27058 0.27217 Eigenvalues --- 0.27908 0.31877 0.32504 0.33814 0.34011 Eigenvalues --- 0.34038 0.34039 0.34062 0.34081 0.34183 Eigenvalues --- 0.34196 0.34216 0.34266 0.34340 0.34971 Eigenvalues --- 0.44448 0.99632 RFO step: Lambda=-2.32089699D-03 EMin= 3.10734419D-03 Quartic linear search produced a step of 0.29840. Iteration 1 RMS(Cart)= 0.06810961 RMS(Int)= 0.00238579 Iteration 2 RMS(Cart)= 0.00380577 RMS(Int)= 0.00052942 Iteration 3 RMS(Cart)= 0.00001504 RMS(Int)= 0.00052931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89181 0.00026 0.00574 -0.00211 0.00353 2.89534 R2 2.94237 0.00068 -0.00035 0.00587 0.00543 2.94780 R3 2.06256 0.00019 -0.00048 0.00061 0.00013 2.06269 R4 2.06359 -0.00004 -0.00007 -0.00016 -0.00024 2.06336 R5 2.87559 -0.00358 0.00411 -0.01318 -0.00929 2.86631 R6 2.55819 0.00486 -0.00159 0.01044 0.00849 2.56668 R7 2.92908 0.00098 -0.00086 0.00139 0.00057 2.92965 R8 2.06487 -0.00007 -0.00043 -0.00034 -0.00077 2.06410 R9 2.06384 -0.00004 -0.00024 -0.00012 -0.00036 2.06348 R10 2.90900 -0.00052 -0.00002 -0.00475 -0.00452 2.90448 R11 2.06497 0.00052 -0.00009 0.00155 0.00146 2.06643 R12 2.06830 0.00012 0.00004 0.00022 0.00026 2.06856 R13 2.93120 -0.00109 0.00119 0.00041 0.00161 2.93281 R14 2.92946 0.00177 0.00313 0.00647 0.00995 2.93940 R15 2.06329 0.00039 0.00003 0.00105 0.00108 2.06437 R16 2.06572 0.00048 0.00009 0.00130 0.00140 2.06712 R17 2.07008 0.00016 -0.00003 0.00047 0.00044 2.07052 R18 2.81232 0.00252 0.00126 0.00676 0.00807 2.82039 R19 2.08092 -0.00034 0.00009 -0.00084 -0.00075 2.08017 R20 2.08320 -0.00132 -0.00096 -0.00380 -0.00476 2.07843 R21 2.47420 -0.01668 0.00718 -0.01676 -0.00958 2.46462 R22 1.84250 0.00522 0.01097 0.00277 0.01374 1.85623 A1 1.91053 0.00067 -0.00375 -0.00666 -0.01114 1.89939 A2 1.82105 -0.00028 -0.00269 0.00181 -0.00079 1.82026 A3 1.88226 -0.00010 0.00068 0.00221 0.00329 1.88555 A4 1.98804 -0.00092 0.00169 -0.00257 -0.00036 1.98768 A5 1.97699 0.00021 0.00201 0.00107 0.00282 1.97982 A6 1.87592 0.00040 0.00175 0.00453 0.00616 1.88208 A7 1.89658 -0.00032 -0.00150 0.00079 0.00021 1.89679 A8 1.85934 -0.00175 -0.00550 -0.02853 -0.03474 1.82461 A9 1.88672 0.00297 0.00773 0.03389 0.04100 1.92772 A10 1.96390 -0.00036 -0.00204 -0.00174 -0.00450 1.95940 A11 1.81142 0.00117 -0.00012 0.01044 0.01046 1.82188 A12 1.86841 -0.00049 -0.00149 -0.00574 -0.00687 1.86154 A13 1.97523 -0.00057 0.00118 -0.00596 -0.00422 1.97101 A14 1.97196 0.00007 0.00158 -0.00064 0.00069 1.97264 A15 1.86158 0.00028 0.00076 0.00469 0.00537 1.86695 A16 1.86746 0.00091 0.00116 -0.00046 0.00027 1.86773 A17 1.94085 -0.00040 -0.00105 0.00005 -0.00060 1.94025 A18 1.92767 -0.00007 0.00007 0.00111 0.00104 1.92871 A19 1.91923 -0.00013 -0.00070 0.00198 0.00151 1.92074 A20 1.93868 -0.00051 0.00026 -0.00315 -0.00286 1.93582 A21 1.87084 0.00018 0.00023 0.00045 0.00060 1.87144 A22 1.90151 -0.00070 -0.00046 -0.00303 -0.00297 1.89854 A23 1.87650 0.00079 -0.00008 -0.00528 -0.00600 1.87050 A24 1.94474 0.00011 -0.00003 -0.00073 -0.00080 1.94394 A25 1.89839 -0.00006 0.00142 0.00509 0.00621 1.90460 A26 1.93704 0.00025 0.00139 0.00163 0.00287 1.93992 A27 1.90415 -0.00037 -0.00224 0.00227 0.00058 1.90472 A28 1.91174 -0.00043 0.00213 0.00083 0.00258 1.91432 A29 1.92404 -0.00045 -0.00232 -0.00112 -0.00314 1.92090 A30 1.92828 0.00072 0.00025 0.00127 0.00142 1.92970 A31 1.90441 0.00046 -0.00129 0.00061 -0.00046 1.90395 A32 1.92877 -0.00022 0.00136 -0.00141 -0.00004 1.92873 A33 1.86612 -0.00007 -0.00023 -0.00023 -0.00052 1.86560 A34 1.83446 0.00025 -0.00464 -0.00711 -0.01418 1.82028 A35 1.97404 -0.00132 -0.00308 -0.00449 -0.00656 1.96748 A36 1.96602 -0.00004 -0.00061 -0.00517 -0.00546 1.96056 A37 1.86636 0.00100 0.00064 0.01402 0.01521 1.88157 A38 1.97742 -0.00049 0.00706 -0.00583 0.00198 1.97940 A39 1.84606 0.00059 0.00093 0.00921 0.00969 1.85575 A40 2.08185 -0.00225 0.00176 -0.01323 -0.01453 2.06732 A41 2.01982 0.00271 -0.00004 0.00944 0.01075 2.03058 A42 2.16523 -0.00036 -0.00231 0.00186 0.00106 2.16628 A43 1.97189 -0.00109 -0.02329 0.00645 -0.01684 1.95505 D1 -1.08825 -0.00040 -0.00533 -0.01816 -0.02383 -1.11208 D2 0.94078 0.00198 0.00007 0.00686 0.00578 0.94656 D3 1.04583 -0.00130 -0.00693 -0.02366 -0.03048 1.01535 D4 3.07486 0.00109 -0.00153 0.00136 -0.00088 3.07398 D5 3.03693 -0.00102 -0.00591 -0.01674 -0.02246 3.01446 D6 -1.21723 0.00137 -0.00051 0.00828 0.00714 -1.21009 D7 0.11446 -0.00038 0.00467 0.02320 0.02770 0.14216 D8 2.21016 -0.00037 0.00299 0.02377 0.02681 2.23697 D9 -2.01423 -0.00029 0.00141 0.02358 0.02510 -1.98913 D10 -1.91637 0.00008 0.00953 0.02697 0.03630 -1.88007 D11 0.17933 0.00009 0.00785 0.02755 0.03540 0.21474 D12 2.23813 0.00017 0.00627 0.02735 0.03370 2.27183 D13 2.21561 0.00010 0.00424 0.02202 0.02589 2.24150 D14 -1.97187 0.00012 0.00256 0.02259 0.02499 -1.94687 D15 0.08693 0.00019 0.00098 0.02240 0.02329 0.11022 D16 0.95998 0.00010 0.00310 -0.00681 -0.00346 0.95652 D17 -1.18171 0.00023 0.00288 -0.00537 -0.00259 -1.18430 D18 3.13651 -0.00040 0.00268 -0.01289 -0.01039 3.12611 D19 -1.05135 0.00076 0.00624 0.00847 0.01578 -1.03557 D20 3.09015 0.00089 0.00602 0.00991 0.01665 3.10680 D21 1.12518 0.00026 0.00582 0.00239 0.00885 1.13402 D22 -1.19012 -0.00189 -0.01754 -0.09045 -0.10767 -1.29779 D23 1.76641 -0.00136 -0.02124 -0.10096 -0.12214 1.64427 D24 0.84549 -0.00169 -0.01819 -0.08740 -0.10591 0.73959 D25 -2.48116 -0.00117 -0.02189 -0.09791 -0.12038 -2.60154 D26 0.13503 -0.00039 0.00019 0.02142 0.02177 0.15681 D27 -1.96113 -0.00057 0.00091 0.01926 0.02011 -1.94102 D28 2.24722 -0.00049 0.00126 0.01795 0.01907 2.26629 D29 2.18171 0.00048 -0.00057 0.02955 0.02920 2.21091 D30 0.08555 0.00030 0.00015 0.02739 0.02754 0.11309 D31 -1.98929 0.00038 0.00050 0.02608 0.02650 -1.96279 D32 -1.98346 0.00047 0.00250 0.03076 0.03363 -1.94983 D33 2.20357 0.00029 0.00322 0.02860 0.03197 2.23554 D34 0.12873 0.00037 0.00357 0.02729 0.03093 0.15966 D35 -1.12408 0.00000 -0.00034 -0.01133 -0.01193 -1.13601 D36 0.93045 -0.00001 0.00105 -0.00984 -0.00947 0.92098 D37 3.01613 0.00009 -0.00176 -0.01082 -0.01299 3.00315 D38 0.98587 0.00000 -0.00129 -0.01041 -0.01163 0.97424 D39 3.04040 -0.00001 0.00010 -0.00892 -0.00917 3.03123 D40 -1.15710 0.00009 -0.00271 -0.00990 -0.01268 -1.16979 D41 3.05392 -0.00018 -0.00130 -0.01056 -0.01171 3.04221 D42 -1.17473 -0.00019 0.00009 -0.00907 -0.00925 -1.18398 D43 0.91095 -0.00009 -0.00271 -0.01005 -0.01276 0.89818 D44 0.99449 -0.00050 -0.00258 -0.01528 -0.01779 0.97670 D45 -1.11317 0.00003 -0.00025 -0.01479 -0.01524 -1.12841 D46 3.12288 -0.00002 0.00000 -0.01406 -0.01432 3.10856 D47 -1.04615 -0.00102 -0.00302 -0.01013 -0.01242 -1.05858 D48 3.12937 -0.00049 -0.00069 -0.00964 -0.00988 3.11949 D49 1.08224 -0.00054 -0.00044 -0.00891 -0.00895 1.07328 D50 -3.14111 -0.00067 -0.00202 -0.01719 -0.01893 3.12314 D51 1.03442 -0.00014 0.00031 -0.01670 -0.01639 1.01803 D52 -1.01272 -0.00019 0.00057 -0.01597 -0.01546 -1.02818 D53 -1.16175 0.00044 -0.01059 -0.05345 -0.06408 -1.22583 D54 3.09150 -0.00024 -0.00684 -0.06366 -0.07043 3.02107 D55 0.99922 -0.00001 -0.00536 -0.06866 -0.07436 0.92486 D56 0.89481 0.00002 -0.01042 -0.05722 -0.06760 0.82721 D57 -1.13513 -0.00066 -0.00667 -0.06743 -0.07395 -1.20908 D58 3.05578 -0.00044 -0.00519 -0.07243 -0.07788 2.97790 D59 3.01004 0.00006 -0.00921 -0.05075 -0.05991 2.95014 D60 0.98011 -0.00062 -0.00546 -0.06096 -0.06626 0.91385 D61 -1.11217 -0.00040 -0.00398 -0.06595 -0.07018 -1.18236 D62 0.22497 0.00174 0.02008 0.10534 0.12463 0.34960 D63 -2.71518 0.00085 0.02381 0.11613 0.13943 -2.57575 D64 2.32755 0.00084 0.01441 0.10341 0.11715 2.44469 D65 -0.61260 -0.00005 0.01814 0.11420 0.13194 -0.48066 D66 -1.92873 0.00192 0.01971 0.12025 0.13994 -1.78879 D67 1.41431 0.00102 0.02345 0.13105 0.15474 1.56905 D68 -3.11429 0.00180 0.09039 0.02722 0.11807 -2.99622 D69 -0.16766 0.00216 0.08696 0.01442 0.10093 -0.06673 Item Value Threshold Converged? Maximum Force 0.016680 0.000450 NO RMS Force 0.001807 0.000300 NO Maximum Displacement 0.503676 0.001800 NO RMS Displacement 0.068174 0.001200 NO Predicted change in Energy=-1.808973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039064 -0.023188 0.070906 2 7 0 0.063842 0.008104 1.599272 3 6 0 1.530119 0.012349 1.987409 4 6 0 2.312582 1.169126 1.314311 5 6 0 1.275468 2.079900 0.638141 6 6 0 0.582821 1.287476 -0.502445 7 1 0 1.322780 1.046619 -1.271212 8 1 0 -0.187490 1.900770 -0.983059 9 6 0 0.217513 2.450707 1.716430 10 6 0 -0.525102 1.178605 1.956850 11 8 0 -1.789179 1.117830 2.272138 12 1 0 -2.182077 2.010083 2.392072 13 1 0 -0.505884 3.200981 1.362173 14 1 0 0.675536 2.867802 2.625240 15 1 0 1.736130 2.994983 0.258939 16 1 0 3.018430 0.788355 0.570973 17 1 0 2.893184 1.723390 2.058571 18 1 0 1.891996 -0.974880 1.691632 19 1 0 1.565090 0.050976 3.078111 20 1 0 0.497036 -0.929428 -0.216783 21 1 0 -1.089638 -0.157632 -0.194467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.532146 0.000000 3 C 2.477212 1.516785 0.000000 4 C 2.915117 2.546764 1.550304 0.000000 5 C 2.544156 2.585372 2.481962 1.536984 0.000000 6 C 1.559908 2.514627 2.953421 2.511311 1.551977 7 H 2.190979 3.301987 3.425100 2.771217 2.171529 8 H 2.198747 3.211509 3.916630 3.473265 2.191033 9 C 2.982237 2.450235 2.782437 2.488667 1.555466 10 C 2.288520 1.358230 2.363265 2.909535 2.406944 11 O 3.034839 2.262284 3.510113 4.212423 3.603829 12 H 3.756928 3.111367 4.234984 4.697950 3.877598 13 H 3.504363 3.251964 3.834527 3.474834 2.225816 14 H 3.923405 3.099138 3.048074 2.698880 2.220196 15 H 3.506569 3.676205 3.453426 2.186289 1.092419 16 H 3.202646 3.224249 2.196258 1.093509 2.170373 17 H 3.949611 3.340410 2.188761 1.094637 2.182138 18 H 2.694710 2.077723 1.092273 2.217211 3.289624 19 H 3.409120 2.107736 1.091946 2.218106 3.186514 20 H 1.091530 2.089181 2.610109 3.169288 3.223803 21 H 1.091881 2.139038 3.413591 3.951177 3.360582 6 7 8 9 10 6 C 0.000000 7 H 1.093871 0.000000 8 H 1.095673 1.758841 0.000000 9 C 2.531791 3.481248 2.784546 0.000000 10 C 2.699533 3.721891 3.046074 1.492489 0.000000 11 O 3.654241 4.716428 3.711430 2.472283 1.304220 12 H 4.067561 5.160614 3.921968 2.531535 1.904295 13 H 2.885062 3.862642 2.700377 1.100777 2.108083 14 H 3.505488 4.349479 3.834030 1.099859 2.177537 15 H 2.196681 2.511641 2.537750 2.174101 3.360848 16 H 2.708051 2.517056 3.732346 3.452626 3.824862 17 H 3.476579 3.743213 4.332843 2.793791 3.462921 18 H 3.412648 3.631653 4.443827 3.813024 3.248107 19 H 3.913333 4.468404 4.794412 3.070644 2.626344 20 H 2.236878 2.387139 3.010943 3.903942 3.195817 21 H 2.231660 2.903336 2.381758 3.487636 2.594686 11 12 13 14 15 11 O 0.000000 12 H 0.982277 0.000000 13 H 2.610440 2.299685 0.000000 14 H 3.043338 2.992658 1.761277 0.000000 15 H 4.472636 4.568657 2.507227 2.596230 0.000000 16 H 5.110345 5.643961 4.343680 3.746100 2.571160 17 H 4.726186 5.094280 3.771194 2.559054 2.488854 18 H 4.274047 5.098891 4.826612 4.137343 4.223353 19 H 3.610941 4.283692 4.141970 2.988463 4.079726 20 H 3.951300 4.756521 4.534229 4.746358 4.142785 21 H 2.863617 3.547196 3.747557 4.496648 4.257878 16 17 18 19 20 16 H 0.000000 17 H 1.761512 0.000000 18 H 2.373547 2.901324 0.000000 19 H 2.990262 2.366488 1.755441 0.000000 20 H 3.150994 4.237476 2.364324 3.599759 0.000000 21 H 4.284508 4.947453 3.621520 4.219108 1.764568 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069190 -1.507280 -0.616884 2 7 0 -0.418287 -0.846410 0.676595 3 6 0 0.788693 -0.387868 1.472568 4 6 0 1.720569 0.535767 0.646767 5 6 0 0.982419 0.866931 -0.660056 6 6 0 0.808498 -0.439023 -1.480343 7 1 0 1.794375 -0.810906 -1.774115 8 1 0 0.254595 -0.240839 -2.404688 9 6 0 -0.420282 1.413903 -0.269257 10 6 0 -1.146085 0.222150 0.260327 11 8 0 -2.431475 0.036019 0.141503 12 1 0 -2.876426 0.800894 -0.284939 13 1 0 -0.984472 1.794620 -1.134390 14 1 0 -0.359714 2.243870 0.449892 15 1 0 1.515025 1.626623 -1.236752 16 1 0 2.670953 0.042111 0.425781 17 1 0 1.951395 1.447415 1.206987 18 1 0 1.275728 -1.314322 1.784885 19 1 0 0.404606 0.090459 2.375911 20 1 0 0.710825 -2.322577 -0.277719 21 1 0 -0.795091 -1.948112 -1.117773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4860100 1.6541640 1.6277402 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 498.6191890887 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.19D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226492/Gau-14600.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997752 -0.056528 -0.032838 0.014770 Ang= -7.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.661127612 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003113024 -0.002086331 -0.000097026 2 7 0.008118787 0.004778345 0.005172879 3 6 -0.005966220 -0.002894628 -0.001932289 4 6 0.000077407 0.000948023 -0.000501109 5 6 0.001621652 -0.001912915 -0.000650007 6 6 0.001356506 0.000563545 0.000188390 7 1 -0.000221046 0.000059375 -0.000226899 8 1 -0.000272286 0.000073599 0.000137500 9 6 -0.004866104 0.003147496 0.000809163 10 6 -0.009942979 -0.003082575 0.002935592 11 8 0.009826417 0.002825146 -0.006023291 12 1 0.000074742 -0.002053744 0.000703023 13 1 0.001090229 0.000464252 0.000945697 14 1 0.001260849 -0.001706864 -0.000253448 15 1 -0.000419461 0.000156206 -0.000307253 16 1 -0.000070367 -0.000210318 -0.000109445 17 1 0.000189413 -0.000148697 0.000014261 18 1 0.000584510 0.000370975 0.000168631 19 1 -0.000034744 0.000531795 -0.000040473 20 1 0.000334361 0.000179213 -0.000407319 21 1 0.000371359 -0.000001897 -0.000526578 ------------------------------------------------------------------- Cartesian Forces: Max 0.009942979 RMS 0.002797645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010916131 RMS 0.001205040 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.30D-03 DEPred=-1.81D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 2.4000D+00 1.5154D+00 Trust test= 1.27D+00 RLast= 5.05D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00469 0.00615 0.01285 0.02201 Eigenvalues --- 0.02402 0.03202 0.03433 0.03647 0.03935 Eigenvalues --- 0.04340 0.04414 0.04814 0.04932 0.05045 Eigenvalues --- 0.05404 0.05569 0.07021 0.07357 0.07620 Eigenvalues --- 0.07760 0.07801 0.08056 0.08287 0.08668 Eigenvalues --- 0.08893 0.09248 0.09423 0.09650 0.11700 Eigenvalues --- 0.13176 0.16035 0.17723 0.19006 0.23950 Eigenvalues --- 0.24685 0.25096 0.26743 0.26918 0.27237 Eigenvalues --- 0.28257 0.31357 0.32141 0.33821 0.34010 Eigenvalues --- 0.34033 0.34039 0.34063 0.34086 0.34184 Eigenvalues --- 0.34196 0.34221 0.34266 0.34339 0.36453 Eigenvalues --- 0.49668 0.90874 RFO step: Lambda=-2.05254458D-03 EMin= 2.19579161D-03 Quartic linear search produced a step of 1.03090. Iteration 1 RMS(Cart)= 0.09835130 RMS(Int)= 0.01442629 Iteration 2 RMS(Cart)= 0.01896595 RMS(Int)= 0.00164895 Iteration 3 RMS(Cart)= 0.00037078 RMS(Int)= 0.00162760 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00162760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89534 0.00124 0.00364 0.00442 0.00793 2.90326 R2 2.94780 0.00045 0.00560 0.00425 0.00963 2.95743 R3 2.06269 0.00012 0.00013 0.00038 0.00052 2.06321 R4 2.06336 -0.00023 -0.00025 -0.00101 -0.00125 2.06210 R5 2.86631 -0.00514 -0.00957 -0.02345 -0.03349 2.83282 R6 2.56668 -0.00155 0.00876 -0.01056 -0.00283 2.56385 R7 2.92965 0.00064 0.00058 0.00167 0.00248 2.93213 R8 2.06410 -0.00019 -0.00079 -0.00086 -0.00165 2.06245 R9 2.06348 -0.00002 -0.00037 0.00001 -0.00037 2.06311 R10 2.90448 -0.00060 -0.00466 -0.00090 -0.00499 2.89949 R11 2.06643 0.00010 0.00150 -0.00006 0.00144 2.06787 R12 2.06856 0.00004 0.00027 0.00019 0.00046 2.06902 R13 2.93281 -0.00051 0.00166 0.00171 0.00316 2.93597 R14 2.93940 0.00220 0.01025 0.01341 0.02446 2.96386 R15 2.06437 0.00006 0.00111 -0.00003 0.00109 2.06546 R16 2.06712 0.00000 0.00144 -0.00047 0.00097 2.06809 R17 2.07052 0.00017 0.00045 0.00073 0.00119 2.07171 R18 2.82039 -0.00007 0.00832 -0.00300 0.00563 2.82603 R19 2.08017 -0.00071 -0.00077 -0.00338 -0.00416 2.07601 R20 2.07843 -0.00033 -0.00491 -0.00035 -0.00526 2.07317 R21 2.46462 -0.01092 -0.00988 -0.01420 -0.02407 2.44055 R22 1.85623 -0.00181 0.01416 -0.00439 0.00977 1.86601 A1 1.89939 -0.00076 -0.01149 -0.01519 -0.02901 1.87038 A2 1.82026 0.00043 -0.00081 0.01022 0.00949 1.82975 A3 1.88555 0.00071 0.00339 0.01039 0.01503 1.90058 A4 1.98768 -0.00033 -0.00037 -0.00242 -0.00079 1.98689 A5 1.97982 0.00007 0.00291 -0.00127 0.00078 1.98060 A6 1.88208 -0.00003 0.00635 0.00001 0.00596 1.88803 A7 1.89679 0.00052 0.00022 0.00866 0.01132 1.90811 A8 1.82461 -0.00048 -0.03581 -0.00600 -0.04434 1.78027 A9 1.92772 0.00142 0.04226 0.01817 0.05870 1.98642 A10 1.95940 0.00023 -0.00464 -0.00556 -0.01245 1.94695 A11 1.82188 0.00036 0.01079 0.00594 0.01724 1.83911 A12 1.86154 -0.00003 -0.00708 0.00480 -0.00137 1.86016 A13 1.97101 -0.00024 -0.00435 -0.00087 -0.00360 1.96741 A14 1.97264 -0.00047 0.00071 -0.00457 -0.00443 1.96821 A15 1.86695 0.00021 0.00553 0.00158 0.00682 1.87377 A16 1.86773 -0.00033 0.00028 -0.00602 -0.00765 1.86008 A17 1.94025 0.00011 -0.00062 0.00010 0.00087 1.94112 A18 1.92871 -0.00006 0.00107 -0.00156 -0.00074 1.92797 A19 1.92074 0.00021 0.00155 0.00367 0.00598 1.92672 A20 1.93582 0.00014 -0.00294 0.00287 0.00030 1.93612 A21 1.87144 -0.00005 0.00062 0.00106 0.00136 1.87279 A22 1.89854 -0.00018 -0.00306 -0.00163 -0.00315 1.89538 A23 1.87050 0.00023 -0.00618 0.00037 -0.00804 1.86247 A24 1.94394 0.00026 -0.00083 0.00362 0.00281 1.94675 A25 1.90460 0.00003 0.00640 0.00512 0.01069 1.91529 A26 1.93992 -0.00013 0.00296 -0.00271 -0.00019 1.93972 A27 1.90472 -0.00020 0.00060 -0.00455 -0.00215 1.90257 A28 1.91432 -0.00008 0.00266 -0.00062 0.00068 1.91500 A29 1.92090 -0.00017 -0.00324 -0.00007 -0.00233 1.91857 A30 1.92970 0.00014 0.00147 -0.00174 -0.00044 1.92926 A31 1.90395 0.00026 -0.00047 0.00147 0.00182 1.90576 A32 1.92873 -0.00012 -0.00004 0.00140 0.00137 1.93011 A33 1.86560 -0.00003 -0.00053 -0.00038 -0.00114 1.86446 A34 1.82028 -0.00136 -0.01462 -0.01720 -0.03920 1.78108 A35 1.96748 -0.00002 -0.00676 0.01269 0.00988 1.97736 A36 1.96056 0.00011 -0.00563 -0.01357 -0.01940 1.94116 A37 1.88157 0.00136 0.01568 0.01931 0.03696 1.91853 A38 1.97940 -0.00011 0.00204 -0.00648 -0.00316 1.97624 A39 1.85575 0.00007 0.00999 0.00668 0.01549 1.87124 A40 2.06732 0.00063 -0.01498 -0.00432 -0.02890 2.03841 A41 2.03058 -0.00095 0.01109 -0.00961 0.00403 2.03461 A42 2.16628 0.00032 0.00109 0.00158 0.00597 2.17226 A43 1.95505 0.00175 -0.01736 0.01543 -0.00193 1.95312 D1 -1.11208 -0.00060 -0.02456 -0.02501 -0.05068 -1.16276 D2 0.94656 0.00105 0.00596 -0.00302 -0.00101 0.94554 D3 1.01535 -0.00114 -0.03143 -0.02990 -0.06111 0.95424 D4 3.07398 0.00051 -0.00091 -0.00792 -0.01144 3.06255 D5 3.01446 -0.00066 -0.02316 -0.02058 -0.04299 2.97148 D6 -1.21009 0.00099 0.00736 0.00140 0.00668 -1.20341 D7 0.14216 -0.00031 0.02856 0.02403 0.05186 0.19402 D8 2.23697 -0.00014 0.02763 0.02541 0.05307 2.29004 D9 -1.98913 -0.00019 0.02588 0.02383 0.04997 -1.93915 D10 -1.88007 -0.00015 0.03742 0.02273 0.05935 -1.82072 D11 0.21474 0.00002 0.03650 0.02411 0.06056 0.27530 D12 2.27183 -0.00003 0.03474 0.02253 0.05746 2.32929 D13 2.24150 0.00011 0.02669 0.02573 0.05120 2.29270 D14 -1.94687 0.00027 0.02577 0.02711 0.05241 -1.89446 D15 0.11022 0.00022 0.02401 0.02553 0.04931 0.15953 D16 0.95652 0.00054 -0.00357 -0.00583 -0.00872 0.94780 D17 -1.18430 0.00047 -0.00267 -0.00548 -0.00836 -1.19266 D18 3.12611 0.00008 -0.01071 -0.01178 -0.02304 3.10307 D19 -1.03557 0.00005 0.01627 -0.01327 0.00579 -1.02978 D20 3.10680 -0.00002 0.01716 -0.01293 0.00616 3.11295 D21 1.13402 -0.00041 0.00912 -0.01922 -0.00853 1.12550 D22 -1.29779 -0.00157 -0.11099 -0.05600 -0.16629 -1.46408 D23 1.64427 -0.00155 -0.12591 -0.11977 -0.24563 1.39864 D24 0.73959 -0.00054 -0.10918 -0.04047 -0.15075 0.58884 D25 -2.60154 -0.00052 -0.12410 -0.10425 -0.23008 -2.83162 D26 0.15681 -0.00005 0.02244 0.02854 0.05134 0.20814 D27 -1.94102 -0.00016 0.02073 0.02778 0.04834 -1.89267 D28 2.26629 -0.00012 0.01966 0.02740 0.04657 2.31287 D29 2.21091 0.00041 0.03010 0.03172 0.06236 2.27326 D30 0.11309 0.00031 0.02839 0.03095 0.05936 0.17245 D31 -1.96279 0.00034 0.02732 0.03058 0.05759 -1.90520 D32 -1.94983 0.00015 0.03467 0.02969 0.06530 -1.88453 D33 2.23554 0.00004 0.03296 0.02893 0.06231 2.29784 D34 0.15966 0.00008 0.03189 0.02855 0.06053 0.22019 D35 -1.13601 -0.00027 -0.01230 -0.01991 -0.03295 -1.16896 D36 0.92098 -0.00020 -0.00977 -0.01452 -0.02638 0.89460 D37 3.00315 -0.00015 -0.01339 -0.01776 -0.03238 2.97077 D38 0.97424 -0.00022 -0.01199 -0.02134 -0.03314 0.94110 D39 3.03123 -0.00015 -0.00945 -0.01595 -0.02657 3.00466 D40 -1.16979 -0.00010 -0.01308 -0.01919 -0.03257 -1.20236 D41 3.04221 -0.00007 -0.01207 -0.01592 -0.02746 3.01475 D42 -1.18398 0.00000 -0.00953 -0.01053 -0.02090 -1.20488 D43 0.89818 0.00006 -0.01316 -0.01377 -0.02690 0.87129 D44 0.97670 -0.00022 -0.01834 -0.01326 -0.03151 0.94519 D45 -1.12841 -0.00012 -0.01571 -0.01371 -0.03020 -1.15862 D46 3.10856 -0.00018 -0.01476 -0.01494 -0.03070 3.07786 D47 -1.05858 -0.00041 -0.01281 -0.01563 -0.02604 -1.08462 D48 3.11949 -0.00031 -0.01018 -0.01607 -0.02473 3.09476 D49 1.07328 -0.00037 -0.00923 -0.01730 -0.02524 1.04805 D50 3.12314 -0.00010 -0.01952 -0.01160 -0.03026 3.09289 D51 1.01803 0.00000 -0.01689 -0.01205 -0.02895 0.98908 D52 -1.02818 -0.00006 -0.01594 -0.01328 -0.02945 -1.05763 D53 -1.22583 0.00065 -0.06606 -0.02890 -0.09507 -1.32090 D54 3.02107 -0.00015 -0.07261 -0.04794 -0.12029 2.90077 D55 0.92486 -0.00032 -0.07666 -0.05593 -0.13335 0.79151 D56 0.82721 0.00057 -0.06969 -0.02791 -0.09764 0.72957 D57 -1.20908 -0.00023 -0.07623 -0.04696 -0.12286 -1.33194 D58 2.97790 -0.00039 -0.08028 -0.05494 -0.13592 2.84198 D59 2.95014 0.00031 -0.06176 -0.03088 -0.09255 2.85759 D60 0.91385 -0.00049 -0.06830 -0.04993 -0.11777 0.79608 D61 -1.18236 -0.00066 -0.07235 -0.05792 -0.13083 -1.31318 D62 0.34960 0.00069 0.12849 0.05807 0.18337 0.53297 D63 -2.57575 0.00081 0.14374 0.12863 0.27034 -2.30541 D64 2.44469 0.00061 0.12077 0.07309 0.19132 2.63601 D65 -0.48066 0.00074 0.13602 0.14365 0.27829 -0.20237 D66 -1.78879 0.00153 0.14426 0.09019 0.23385 -1.55493 D67 1.56905 0.00166 0.15952 0.16075 0.32082 1.88987 D68 -2.99622 -0.00066 0.12172 0.00153 0.12534 -2.87088 D69 -0.06673 -0.00061 0.10405 -0.06712 0.03483 -0.03190 Item Value Threshold Converged? Maximum Force 0.010916 0.000450 NO RMS Force 0.001205 0.000300 NO Maximum Displacement 0.794177 0.001800 NO RMS Displacement 0.112606 0.001200 NO Predicted change in Energy=-2.124699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043641 -0.047167 0.125075 2 7 0 0.105295 0.022644 1.652585 3 6 0 1.561287 0.029960 2.009279 4 6 0 2.322618 1.164374 1.273754 5 6 0 1.256067 2.080893 0.660014 6 6 0 0.510792 1.296497 -0.454934 7 1 0 1.205149 1.090274 -1.275310 8 1 0 -0.303468 1.900201 -0.872546 9 6 0 0.255442 2.443032 1.812189 10 6 0 -0.536398 1.181476 1.945948 11 8 0 -1.825722 1.130217 2.000181 12 1 0 -2.231693 2.029903 1.971812 13 1 0 -0.411753 3.278985 1.561387 14 1 0 0.789557 2.718058 2.730152 15 1 0 1.695607 3.001529 0.267751 16 1 0 2.974801 0.761922 0.492654 17 1 0 2.956734 1.716887 1.974745 18 1 0 1.928568 -0.963608 1.746444 19 1 0 1.615361 0.120291 3.095943 20 1 0 0.531192 -0.926577 -0.171980 21 1 0 -1.091701 -0.226865 -0.119942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.536341 0.000000 3 C 2.476280 1.499065 0.000000 4 C 2.895942 2.522614 1.551618 0.000000 5 C 2.550302 2.558489 2.473864 1.534345 0.000000 6 C 1.565004 2.495750 2.963106 2.507694 1.553647 7 H 2.194157 3.304857 3.469816 2.784233 2.174717 8 H 2.203406 3.173105 3.908967 3.470500 2.193978 9 C 3.022730 2.430287 2.750816 2.489597 1.568408 10 C 2.251211 1.356733 2.393801 2.937025 2.382333 11 O 2.842194 2.253079 3.561246 4.211602 3.492457 12 H 3.537263 3.097177 4.288108 4.688088 3.726645 13 H 3.641674 3.298396 3.827488 3.468588 2.242660 14 H 3.889358 2.982385 2.888095 2.623986 2.215645 15 H 3.512818 3.649742 3.446909 2.186395 1.092994 16 H 3.146543 3.182143 2.198623 1.094270 2.172956 17 H 3.941499 3.332409 2.189563 1.094880 2.180203 18 H 2.712620 2.075048 1.091400 2.215179 3.301753 19 H 3.406814 2.091199 1.091752 2.216009 3.147507 20 H 1.091804 2.100344 2.594985 3.109892 3.203519 21 H 1.091217 2.153348 3.411434 3.941511 3.383208 6 7 8 9 10 6 C 0.000000 7 H 1.094384 0.000000 8 H 1.096302 1.759013 0.000000 9 C 2.553350 3.502078 2.795505 0.000000 10 C 2.621845 3.663032 2.918000 1.495468 0.000000 11 O 3.393308 4.462803 3.341061 2.467806 1.291481 12 H 3.734729 4.820641 3.438785 2.526261 1.895922 13 H 2.974374 3.930862 2.799428 1.098577 2.136111 14 H 3.499045 4.343515 3.852664 1.097075 2.175826 15 H 2.198453 2.504892 2.551373 2.184327 3.333285 16 H 2.693517 2.522931 3.729142 3.458643 3.823167 17 H 3.473139 3.744803 4.332388 2.801908 3.534044 18 H 3.458934 3.724615 4.476884 3.795901 3.273720 19 H 3.900289 4.496331 4.753829 2.982034 2.660577 20 H 2.241102 2.395671 3.029542 3.920106 3.173209 21 H 2.236255 2.888815 2.390007 3.560376 2.561188 11 12 13 14 15 11 O 0.000000 12 H 0.987448 0.000000 13 H 2.609416 2.245180 0.000000 14 H 3.145438 3.190076 1.767427 0.000000 15 H 4.347744 4.389939 2.488261 2.639071 0.000000 16 H 5.045126 5.559070 4.352763 3.688923 2.588968 17 H 4.818372 5.197861 3.736004 2.503924 2.480841 18 H 4.306179 5.130270 4.848809 3.977397 4.238291 19 H 3.749892 4.439607 4.054800 2.750299 4.038148 20 H 3.808376 4.579318 4.645477 4.666099 4.120588 21 H 2.622094 3.281466 3.947174 4.509405 4.282747 16 17 18 19 20 16 H 0.000000 17 H 1.763201 0.000000 18 H 2.375720 2.879982 0.000000 19 H 3.006140 2.367590 1.759001 0.000000 20 H 3.043681 4.180859 2.373685 3.598704 0.000000 21 H 4.229588 4.955372 3.626046 4.217892 1.768074 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110609 -1.481596 -0.606361 2 7 0 -0.347772 -0.810260 0.755037 3 6 0 0.972586 -0.457177 1.370813 4 6 0 1.836184 0.404850 0.412362 5 6 0 0.911402 0.851828 -0.727464 6 6 0 0.504135 -0.398794 -1.554447 7 1 0 1.389035 -0.801823 -2.056637 8 1 0 -0.209832 -0.125572 -2.340245 9 6 0 -0.359532 1.480341 -0.056940 10 6 0 -1.097604 0.267007 0.411567 11 8 0 -2.356205 0.055530 0.213767 12 1 0 -2.785746 0.806867 -0.261671 13 1 0 -0.983735 2.050587 -0.758410 14 1 0 -0.083129 2.160358 0.758382 15 1 0 1.389066 1.604288 -1.360138 16 1 0 2.680088 -0.168164 0.016246 17 1 0 2.249556 1.269096 0.942421 18 1 0 1.441290 -1.411471 1.617374 19 1 0 0.751692 0.050039 2.312015 20 1 0 0.561862 -2.315029 -0.393737 21 1 0 -1.055469 -1.890356 -0.968177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5129907 1.6948992 1.6612601 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 501.2452319572 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.04D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226492/Gau-14600.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997940 -0.018352 -0.057241 0.022435 Ang= -7.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.662709930 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115103 -0.003880470 -0.000361356 2 7 -0.003449414 0.005686394 -0.000639702 3 6 -0.005280187 -0.001460000 0.000707877 4 6 0.000708167 0.001484336 -0.000416791 5 6 0.002666471 -0.001613647 -0.002123845 6 6 0.001348405 -0.000069694 -0.000587986 7 1 -0.000403219 0.000269256 0.000089565 8 1 -0.000153958 -0.000076169 0.000111759 9 6 -0.007467274 0.001634729 0.001308463 10 6 0.015153811 -0.001577564 0.001102950 11 8 -0.007816182 0.007639388 -0.004459463 12 1 0.001819740 -0.007331094 0.003890267 13 1 0.000528741 -0.000278044 0.001117426 14 1 0.001155651 -0.000508258 -0.000172614 15 1 -0.000885547 0.000255083 0.000069636 16 1 -0.000476033 0.000031524 0.000027874 17 1 0.000161082 -0.000471817 -0.000020782 18 1 0.000243906 -0.000103094 0.000547905 19 1 0.000812922 0.000233562 0.000172397 20 1 0.000232962 0.000495431 -0.000391356 21 1 0.000984853 -0.000359853 0.000027776 ------------------------------------------------------------------- Cartesian Forces: Max 0.015153811 RMS 0.003142545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007526745 RMS 0.001333742 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.58D-03 DEPred=-2.12D-03 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 8.82D-01 DXNew= 2.5487D+00 2.6458D+00 Trust test= 7.45D-01 RLast= 8.82D-01 DXMaxT set to 2.55D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00591 0.00640 0.01479 0.02232 Eigenvalues --- 0.02468 0.03291 0.03441 0.03703 0.04019 Eigenvalues --- 0.04372 0.04467 0.04784 0.04925 0.05101 Eigenvalues --- 0.05445 0.05687 0.06719 0.07284 0.07341 Eigenvalues --- 0.07647 0.07793 0.07995 0.08072 0.08508 Eigenvalues --- 0.08995 0.09055 0.09475 0.09592 0.11733 Eigenvalues --- 0.13336 0.15949 0.17692 0.18850 0.23873 Eigenvalues --- 0.24612 0.24755 0.26486 0.26669 0.27301 Eigenvalues --- 0.28421 0.31046 0.32028 0.33821 0.34009 Eigenvalues --- 0.34030 0.34040 0.34064 0.34087 0.34184 Eigenvalues --- 0.34199 0.34221 0.34267 0.34350 0.36119 Eigenvalues --- 0.49674 0.94210 RFO step: Lambda=-1.05553194D-03 EMin= 2.66071436D-03 Quartic linear search produced a step of -0.13778. Iteration 1 RMS(Cart)= 0.02304294 RMS(Int)= 0.00043316 Iteration 2 RMS(Cart)= 0.00045034 RMS(Int)= 0.00015016 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00015016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90326 0.00059 -0.00109 -0.00062 -0.00174 2.90153 R2 2.95743 0.00074 -0.00133 0.00359 0.00228 2.95971 R3 2.06321 -0.00018 -0.00007 -0.00015 -0.00022 2.06299 R4 2.06210 -0.00089 0.00017 -0.00213 -0.00195 2.06015 R5 2.83282 -0.00278 0.00461 -0.01318 -0.00853 2.82429 R6 2.56385 -0.00424 0.00039 -0.00456 -0.00409 2.55976 R7 2.93213 0.00103 -0.00034 0.00713 0.00675 2.93889 R8 2.06245 0.00004 0.00023 0.00006 0.00028 2.06273 R9 2.06311 0.00023 0.00005 0.00059 0.00064 2.06375 R10 2.89949 -0.00085 0.00069 0.00034 0.00097 2.90047 R11 2.06787 -0.00031 -0.00020 -0.00022 -0.00042 2.06745 R12 2.06902 -0.00016 -0.00006 -0.00020 -0.00026 2.06876 R13 2.93597 0.00039 -0.00043 0.00214 0.00176 2.93773 R14 2.96386 0.00361 -0.00337 0.01262 0.00923 2.97309 R15 2.06546 -0.00017 -0.00015 0.00004 -0.00011 2.06535 R16 2.06809 -0.00037 -0.00013 -0.00042 -0.00056 2.06753 R17 2.07171 0.00003 -0.00016 0.00029 0.00013 2.07184 R18 2.82603 -0.00271 -0.00078 -0.00622 -0.00702 2.81901 R19 2.07601 -0.00079 0.00057 -0.00253 -0.00196 2.07405 R20 2.07317 0.00029 0.00072 -0.00056 0.00016 2.07333 R21 2.44055 0.00594 0.00332 -0.00354 -0.00022 2.44033 R22 1.86601 -0.00753 -0.00135 -0.00799 -0.00934 1.85667 A1 1.87038 -0.00120 0.00400 -0.01052 -0.00660 1.86378 A2 1.82975 0.00078 -0.00131 0.00655 0.00531 1.83507 A3 1.90058 0.00037 -0.00207 0.00253 0.00046 1.90104 A4 1.98689 0.00058 0.00011 -0.00223 -0.00226 1.98463 A5 1.98060 -0.00025 -0.00011 0.00216 0.00222 1.98282 A6 1.88803 -0.00020 -0.00082 0.00194 0.00112 1.88916 A7 1.90811 -0.00014 -0.00156 -0.00491 -0.00674 1.90137 A8 1.78027 0.00270 0.00611 0.01367 0.02002 1.80029 A9 1.98642 -0.00167 -0.00809 -0.00095 -0.00886 1.97756 A10 1.94695 0.00027 0.00172 -0.00727 -0.00550 1.94144 A11 1.83911 -0.00015 -0.00237 0.00685 0.00448 1.84359 A12 1.86016 0.00060 0.00019 0.00578 0.00593 1.86610 A13 1.96741 0.00009 0.00050 -0.00017 0.00019 1.96761 A14 1.96821 -0.00066 0.00061 -0.00337 -0.00264 1.96557 A15 1.87377 -0.00010 -0.00094 -0.00067 -0.00162 1.87215 A16 1.86008 -0.00074 0.00105 -0.00240 -0.00128 1.85880 A17 1.94112 0.00026 -0.00012 -0.00071 -0.00096 1.94016 A18 1.92797 -0.00002 0.00010 -0.00041 -0.00021 1.92775 A19 1.92672 0.00012 -0.00082 -0.00033 -0.00119 1.92552 A20 1.93612 0.00050 -0.00004 0.00302 0.00298 1.93910 A21 1.87279 -0.00010 -0.00019 0.00085 0.00067 1.87346 A22 1.89538 -0.00054 0.00043 -0.00514 -0.00488 1.89050 A23 1.86247 -0.00096 0.00111 -0.00745 -0.00607 1.85639 A24 1.94675 0.00074 -0.00039 0.00732 0.00693 1.95368 A25 1.91529 0.00129 -0.00147 0.00799 0.00653 1.92182 A26 1.93972 -0.00032 0.00003 -0.00021 -0.00009 1.93963 A27 1.90257 -0.00020 0.00030 -0.00262 -0.00251 1.90007 A28 1.91500 0.00024 -0.00009 -0.00088 -0.00109 1.91391 A29 1.91857 0.00042 0.00032 0.00010 0.00039 1.91896 A30 1.92926 -0.00059 0.00006 0.00014 0.00030 1.92956 A31 1.90576 -0.00013 -0.00025 0.00021 -0.00003 1.90574 A32 1.93011 0.00006 -0.00019 0.00120 0.00107 1.93117 A33 1.86446 0.00000 0.00016 -0.00075 -0.00061 1.86385 A34 1.78108 -0.00209 0.00540 -0.01543 -0.00943 1.77165 A35 1.97736 0.00143 -0.00136 0.01305 0.01130 1.98866 A36 1.94116 -0.00054 0.00267 -0.01469 -0.01197 1.92919 A37 1.91853 0.00071 -0.00509 0.01431 0.00905 1.92758 A38 1.97624 0.00081 0.00044 -0.00249 -0.00225 1.97398 A39 1.87124 -0.00027 -0.00213 0.00511 0.00312 1.87436 A40 2.03841 0.00329 0.00398 0.00060 0.00540 2.04381 A41 2.03461 -0.00184 -0.00056 0.00246 0.00169 2.03630 A42 2.17226 -0.00137 -0.00082 -0.00033 -0.00148 2.17078 A43 1.95312 0.00289 0.00027 0.01289 0.01316 1.96628 D1 -1.16276 -0.00111 0.00698 -0.03953 -0.03238 -1.19514 D2 0.94554 -0.00165 0.00014 -0.03555 -0.03504 0.91051 D3 0.95424 -0.00062 0.00842 -0.04394 -0.03553 0.91871 D4 3.06255 -0.00117 0.00158 -0.03996 -0.03819 3.02436 D5 2.97148 -0.00029 0.00592 -0.03722 -0.03132 2.94016 D6 -1.20341 -0.00084 -0.00092 -0.03325 -0.03397 -1.23738 D7 0.19402 0.00031 -0.00715 0.04415 0.03704 0.23106 D8 2.29004 0.00056 -0.00731 0.04392 0.03656 2.32661 D9 -1.93915 0.00046 -0.00689 0.04315 0.03624 -1.90292 D10 -1.82072 -0.00021 -0.00818 0.04405 0.03596 -1.78476 D11 0.27530 0.00005 -0.00834 0.04382 0.03549 0.31079 D12 2.32929 -0.00006 -0.00792 0.04305 0.03516 2.36445 D13 2.29270 -0.00020 -0.00705 0.04144 0.03446 2.32716 D14 -1.89446 0.00005 -0.00722 0.04121 0.03398 -1.86048 D15 0.15953 -0.00005 -0.00679 0.04044 0.03365 0.19318 D16 0.94780 0.00117 0.00120 -0.00532 -0.00424 0.94355 D17 -1.19266 0.00101 0.00115 -0.00531 -0.00417 -1.19682 D18 3.10307 0.00093 0.00317 -0.01012 -0.00696 3.09611 D19 -1.02978 -0.00111 -0.00080 -0.01854 -0.01960 -1.04938 D20 3.11295 -0.00128 -0.00085 -0.01853 -0.01952 3.09343 D21 1.12550 -0.00135 0.00118 -0.02334 -0.02231 1.10319 D22 -1.46408 0.00036 0.02291 -0.02511 -0.00211 -1.46619 D23 1.39864 0.00040 0.03384 -0.01537 0.01862 1.41726 D24 0.58884 0.00105 0.02077 -0.02307 -0.00220 0.58664 D25 -2.83162 0.00110 0.03170 -0.01333 0.01852 -2.81310 D26 0.20814 0.00017 -0.00707 0.03002 0.02290 0.23105 D27 -1.89267 0.00035 -0.00666 0.03232 0.02569 -1.86698 D28 2.31287 0.00031 -0.00642 0.03198 0.02561 2.33847 D29 2.27326 0.00022 -0.00859 0.03364 0.02496 2.29823 D30 0.17245 0.00040 -0.00818 0.03594 0.02775 0.20020 D31 -1.90520 0.00036 -0.00794 0.03560 0.02767 -1.87753 D32 -1.88453 -0.00034 -0.00900 0.03009 0.02100 -1.86353 D33 2.29784 -0.00017 -0.00858 0.03239 0.02379 2.32163 D34 0.22019 -0.00020 -0.00834 0.03205 0.02370 0.24389 D35 -1.16896 -0.00044 0.00454 -0.01680 -0.01213 -1.18109 D36 0.89460 0.00027 0.00363 -0.01412 -0.01026 0.88434 D37 2.97077 -0.00015 0.00446 -0.01780 -0.01318 2.95758 D38 0.94110 -0.00052 0.00457 -0.01931 -0.01474 0.92636 D39 3.00466 0.00019 0.00366 -0.01663 -0.01287 2.99179 D40 -1.20236 -0.00023 0.00449 -0.02030 -0.01579 -1.21816 D41 3.01475 -0.00025 0.00378 -0.01655 -0.01278 3.00197 D42 -1.20488 0.00047 0.00288 -0.01387 -0.01090 -1.21578 D43 0.87129 0.00004 0.00371 -0.01754 -0.01383 0.85746 D44 0.94519 0.00025 0.00434 -0.02785 -0.02353 0.92166 D45 -1.15862 -0.00033 0.00416 -0.02756 -0.02332 -1.18194 D46 3.07786 -0.00028 0.00423 -0.02748 -0.02319 3.05467 D47 -1.08462 0.00100 0.00359 -0.02044 -0.01708 -1.10170 D48 3.09476 0.00042 0.00341 -0.02014 -0.01687 3.07789 D49 1.04805 0.00047 0.00348 -0.02006 -0.01674 1.03131 D50 3.09289 0.00060 0.00417 -0.02231 -0.01822 3.07467 D51 0.98908 0.00002 0.00399 -0.02201 -0.01800 0.97108 D52 -1.05763 0.00007 0.00406 -0.02193 -0.01787 -1.07550 D53 -1.32090 0.00043 0.01310 -0.02126 -0.00815 -1.32905 D54 2.90077 0.00017 0.01657 -0.03511 -0.01852 2.88225 D55 0.79151 -0.00009 0.01837 -0.04025 -0.02173 0.76978 D56 0.72957 -0.00007 0.01345 -0.02733 -0.01394 0.71564 D57 -1.33194 -0.00033 0.01693 -0.04118 -0.02431 -1.35625 D58 2.84198 -0.00059 0.01873 -0.04632 -0.02752 2.81446 D59 2.85759 0.00022 0.01275 -0.02423 -0.01154 2.84606 D60 0.79608 -0.00004 0.01623 -0.03809 -0.02191 0.77417 D61 -1.31318 -0.00031 0.01803 -0.04322 -0.02512 -1.33830 D62 0.53297 -0.00064 -0.02527 0.04088 0.01598 0.54895 D63 -2.30541 -0.00069 -0.03725 0.02978 -0.00719 -2.31260 D64 2.63601 0.00020 -0.02636 0.05418 0.02807 2.66409 D65 -0.20237 0.00015 -0.03834 0.04309 0.00491 -0.19746 D66 -1.55493 0.00089 -0.03222 0.06912 0.03696 -1.51797 D67 1.88987 0.00084 -0.04420 0.05802 0.01380 1.90367 D68 -2.87088 -0.00354 -0.01727 -0.05184 -0.06932 -2.94020 D69 -0.03190 -0.00268 -0.00480 -0.04106 -0.04566 -0.07756 Item Value Threshold Converged? Maximum Force 0.007527 0.000450 NO RMS Force 0.001334 0.000300 NO Maximum Displacement 0.101906 0.001800 NO RMS Displacement 0.022978 0.001200 NO Predicted change in Energy=-5.940397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021564 -0.059957 0.112304 2 7 0 0.095582 0.029230 1.640650 3 6 0 1.542020 0.035671 2.016764 4 6 0 2.313956 1.158641 1.267314 5 6 0 1.252793 2.082580 0.654071 6 6 0 0.507645 1.297696 -0.461916 7 1 0 1.196814 1.109219 -1.290503 8 1 0 -0.319296 1.892840 -0.866887 9 6 0 0.257028 2.446739 1.816434 10 6 0 -0.538857 1.190256 1.931098 11 8 0 -1.828038 1.146765 1.992275 12 1 0 -2.235756 2.040066 2.025360 13 1 0 -0.399283 3.296965 1.590668 14 1 0 0.808322 2.692234 2.732714 15 1 0 1.690902 3.004062 0.262353 16 1 0 2.954181 0.742613 0.483748 17 1 0 2.960527 1.706463 1.960348 18 1 0 1.912524 -0.962840 1.777629 19 1 0 1.587680 0.147009 3.102205 20 1 0 0.585118 -0.922410 -0.170345 21 1 0 -1.058206 -0.270916 -0.151079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.535421 0.000000 3 C 2.465950 1.494552 0.000000 4 C 2.876401 2.517167 1.555192 0.000000 5 C 2.551071 2.555136 2.475968 1.534860 0.000000 6 C 1.566209 2.489896 2.967573 2.504463 1.554579 7 H 2.195287 3.312211 3.494236 2.791572 2.175300 8 H 2.204739 3.151651 3.902437 3.468123 2.195627 9 C 3.043879 2.429262 2.739450 2.488310 1.573292 10 C 2.266856 1.354568 2.381271 2.929189 2.374247 11 O 2.872946 2.252297 3.548581 4.204977 3.486842 12 H 3.601739 3.102676 4.276595 4.695894 3.748629 13 H 3.687432 3.305371 3.819195 3.469676 2.254174 14 H 3.889706 2.965163 2.847494 2.601199 2.211332 15 H 3.513299 3.646145 3.451300 2.191740 1.092938 16 H 3.104376 3.165268 2.200932 1.094049 2.172381 17 H 3.927897 3.335150 2.192462 1.094742 2.182700 18 H 2.707250 2.074667 1.091551 2.218614 3.312432 19 H 3.401766 2.091978 1.092092 2.217589 3.138780 20 H 1.091687 2.103561 2.572358 3.063743 3.186757 21 H 1.090184 2.152117 3.399223 3.927716 3.395280 6 7 8 9 10 6 C 0.000000 7 H 1.094090 0.000000 8 H 1.096371 1.758437 0.000000 9 C 2.563979 3.510728 2.799850 0.000000 10 C 2.614043 3.660304 2.893190 1.491754 0.000000 11 O 3.391350 4.464053 3.317792 2.463403 1.291365 12 H 3.776758 4.862505 3.472692 2.534364 1.900139 13 H 3.005444 3.954099 2.831526 1.097542 2.138597 14 H 3.498686 4.340868 3.855863 1.097161 2.171040 15 H 2.199170 2.499183 2.559471 2.186727 3.323617 16 H 2.681032 2.524025 3.723289 3.457562 3.807429 17 H 3.471467 3.746387 4.334193 2.806711 3.537373 18 H 3.478400 3.770822 4.486579 3.790436 3.266289 19 H 3.897886 4.513812 4.736895 2.951711 2.642350 20 H 2.240510 2.399259 3.037889 3.925061 3.184767 21 H 2.238091 2.878919 2.395873 3.603692 2.596191 11 12 13 14 15 11 O 0.000000 12 H 0.982505 0.000000 13 H 2.612660 2.267462 0.000000 14 H 3.144379 3.192504 1.768694 0.000000 15 H 4.338793 4.410910 2.493809 2.641755 0.000000 16 H 5.030767 5.567351 4.358406 3.669275 2.599816 17 H 4.821269 5.207386 3.735596 2.490036 2.485740 18 H 4.299804 5.127089 4.850293 3.935862 4.252234 19 H 3.728081 4.400218 4.019327 2.687394 4.029661 20 H 3.844703 4.642706 4.676894 4.641468 4.102094 21 H 2.682616 3.385875 4.024629 4.536568 4.295812 16 17 18 19 20 16 H 0.000000 17 H 1.763348 0.000000 18 H 2.380703 2.873478 0.000000 19 H 3.013036 2.370747 1.758349 0.000000 20 H 2.968602 4.134416 2.357593 3.585857 0.000000 21 H 4.186824 4.951603 3.608866 4.214171 1.767861 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060669 -1.531406 -0.507071 2 7 0 -0.345841 -0.766668 0.793456 3 6 0 0.952289 -0.350536 1.406138 4 6 0 1.822941 0.446957 0.393917 5 6 0 0.902223 0.815432 -0.777535 6 6 0 0.516893 -0.491525 -1.525934 7 1 0 1.405823 -0.901666 -2.014424 8 1 0 -0.211941 -0.282959 -2.317975 9 6 0 -0.378661 1.474014 -0.144403 10 6 0 -1.101316 0.277846 0.377403 11 8 0 -2.357974 0.046316 0.190782 12 1 0 -2.812726 0.780724 -0.277365 13 1 0 -1.004103 2.015188 -0.865894 14 1 0 -0.096995 2.184203 0.643035 15 1 0 1.370863 1.533824 -1.454886 16 1 0 2.666581 -0.153017 0.040014 17 1 0 2.235968 1.343305 0.867656 18 1 0 1.430352 -1.274052 1.737885 19 1 0 0.710704 0.228607 2.299947 20 1 0 0.648323 -2.313379 -0.228450 21 1 0 -0.980371 -2.009317 -0.845081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5055677 1.6998668 1.6631390 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 501.3838095314 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.01D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226492/Gau-14600.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999464 0.031835 0.003689 -0.006664 Ang= 3.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.663502897 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000787098 -0.001237785 0.000243128 2 7 -0.002396557 0.003161603 -0.001881142 3 6 -0.002191688 -0.000016604 0.000335347 4 6 0.000776388 0.000775425 -0.000150027 5 6 0.002096537 -0.001709833 -0.001811107 6 6 0.000879799 -0.000184163 -0.000127129 7 1 -0.000195428 0.000161709 -0.000001984 8 1 -0.000227013 -0.000095359 0.000047695 9 6 -0.004840610 0.000794605 0.000561828 10 6 0.010856921 -0.000459164 0.004098175 11 8 -0.006778300 0.002414999 -0.003811785 12 1 0.001351520 -0.003350130 0.001704714 13 1 0.000307512 -0.000372931 0.000502580 14 1 0.000717342 -0.000094051 -0.000185964 15 1 -0.000474408 0.000027969 0.000117076 16 1 -0.000260310 0.000041818 0.000033430 17 1 0.000136468 -0.000419819 0.000047955 18 1 0.000205827 0.000082147 0.000390702 19 1 0.000607203 0.000220718 0.000023729 20 1 0.000069244 0.000320934 0.000225602 21 1 0.000146651 -0.000062087 -0.000362823 ------------------------------------------------------------------- Cartesian Forces: Max 0.010856921 RMS 0.002120158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005343740 RMS 0.000814905 Search for a local minimum. Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -7.93D-04 DEPred=-5.94D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 4.2863D+00 6.4470D-01 Trust test= 1.33D+00 RLast= 2.15D-01 DXMaxT set to 2.55D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00604 0.00672 0.01741 0.02245 Eigenvalues --- 0.02387 0.02781 0.03566 0.03620 0.04051 Eigenvalues --- 0.04374 0.04499 0.04769 0.04918 0.05084 Eigenvalues --- 0.05457 0.05695 0.06639 0.07263 0.07308 Eigenvalues --- 0.07624 0.07784 0.07940 0.08030 0.08459 Eigenvalues --- 0.08985 0.09110 0.09359 0.09482 0.11621 Eigenvalues --- 0.13110 0.16224 0.17505 0.18603 0.23520 Eigenvalues --- 0.24626 0.24794 0.25037 0.26684 0.27021 Eigenvalues --- 0.27756 0.31223 0.32086 0.33823 0.34001 Eigenvalues --- 0.34013 0.34039 0.34062 0.34090 0.34184 Eigenvalues --- 0.34189 0.34222 0.34267 0.34394 0.35443 Eigenvalues --- 0.44953 0.90812 RFO step: Lambda=-6.31100782D-04 EMin= 2.38132600D-03 Quartic linear search produced a step of 0.45401. Iteration 1 RMS(Cart)= 0.01816894 RMS(Int)= 0.00049306 Iteration 2 RMS(Cart)= 0.00046938 RMS(Int)= 0.00011754 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00011754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90153 -0.00016 -0.00079 -0.00272 -0.00350 2.89802 R2 2.95971 -0.00009 0.00103 0.00002 0.00101 2.96072 R3 2.06299 -0.00028 -0.00010 -0.00105 -0.00115 2.06184 R4 2.06015 -0.00003 -0.00089 -0.00026 -0.00114 2.05901 R5 2.82429 -0.00053 -0.00387 -0.00339 -0.00727 2.81702 R6 2.55976 -0.00305 -0.00186 -0.00712 -0.00887 2.55089 R7 2.93889 0.00019 0.00307 0.00264 0.00565 2.94454 R8 2.06273 -0.00009 0.00013 -0.00013 0.00000 2.06273 R9 2.06375 0.00007 0.00029 0.00037 0.00066 2.06442 R10 2.90047 -0.00036 0.00044 -0.00060 -0.00020 2.90027 R11 2.06745 -0.00019 -0.00019 -0.00039 -0.00058 2.06687 R12 2.06876 -0.00010 -0.00012 -0.00033 -0.00045 2.06831 R13 2.93773 0.00011 0.00080 0.00018 0.00095 2.93868 R14 2.97309 0.00269 0.00419 0.01697 0.02112 2.99421 R15 2.06535 -0.00021 -0.00005 -0.00049 -0.00054 2.06482 R16 2.06753 -0.00015 -0.00025 -0.00018 -0.00043 2.06710 R17 2.07184 0.00010 0.00006 0.00050 0.00056 2.07240 R18 2.81901 -0.00166 -0.00319 -0.00546 -0.00852 2.81048 R19 2.07405 -0.00058 -0.00089 -0.00268 -0.00357 2.07049 R20 2.07333 0.00019 0.00007 -0.00020 -0.00013 2.07321 R21 2.44033 0.00534 -0.00010 0.00339 0.00329 2.44362 R22 1.85667 -0.00354 -0.00424 -0.00510 -0.00935 1.84732 A1 1.86378 -0.00058 -0.00300 -0.00464 -0.00784 1.85594 A2 1.83507 0.00014 0.00241 -0.00214 0.00029 1.83536 A3 1.90104 0.00041 0.00021 0.00495 0.00524 1.90628 A4 1.98463 0.00021 -0.00103 -0.00209 -0.00311 1.98151 A5 1.98282 -0.00011 0.00101 0.00119 0.00228 1.98510 A6 1.88916 -0.00004 0.00051 0.00268 0.00316 1.89232 A7 1.90137 0.00016 -0.00306 0.00298 -0.00017 1.90121 A8 1.80029 0.00127 0.00909 0.01451 0.02367 1.82396 A9 1.97756 -0.00084 -0.00402 -0.00334 -0.00739 1.97017 A10 1.94144 0.00027 -0.00250 -0.00229 -0.00494 1.93650 A11 1.84359 -0.00002 0.00203 0.00701 0.00912 1.85272 A12 1.86610 0.00036 0.00269 0.00587 0.00856 1.87465 A13 1.96761 -0.00015 0.00009 -0.00103 -0.00093 1.96667 A14 1.96557 -0.00039 -0.00120 -0.00580 -0.00691 1.95866 A15 1.87215 -0.00003 -0.00073 -0.00265 -0.00347 1.86868 A16 1.85880 -0.00069 -0.00058 -0.00469 -0.00545 1.85335 A17 1.94016 0.00023 -0.00043 -0.00002 -0.00041 1.93975 A18 1.92775 -0.00001 -0.00010 -0.00113 -0.00117 1.92658 A19 1.92552 0.00008 -0.00054 -0.00060 -0.00113 1.92439 A20 1.93910 0.00052 0.00135 0.00556 0.00700 1.94610 A21 1.87346 -0.00012 0.00031 0.00095 0.00122 1.87468 A22 1.89050 0.00014 -0.00222 -0.00185 -0.00407 1.88644 A23 1.85639 -0.00029 -0.00276 -0.00052 -0.00325 1.85314 A24 1.95368 0.00017 0.00315 0.00334 0.00648 1.96016 A25 1.92182 0.00015 0.00297 0.00509 0.00799 1.92981 A26 1.93963 -0.00020 -0.00004 -0.00194 -0.00193 1.93770 A27 1.90007 0.00003 -0.00114 -0.00390 -0.00501 1.89505 A28 1.91391 0.00015 -0.00049 -0.00067 -0.00142 1.91249 A29 1.91896 0.00036 0.00018 0.00217 0.00240 1.92136 A30 1.92956 -0.00051 0.00013 -0.00249 -0.00227 1.92729 A31 1.90574 -0.00016 -0.00001 0.00117 0.00124 1.90698 A32 1.93117 0.00016 0.00048 0.00040 0.00095 1.93212 A33 1.86385 0.00001 -0.00028 -0.00049 -0.00080 1.86305 A34 1.77165 -0.00120 -0.00428 -0.00405 -0.00829 1.76336 A35 1.98866 0.00060 0.00513 0.00489 0.01001 1.99867 A36 1.92919 -0.00019 -0.00543 -0.01137 -0.01687 1.91233 A37 1.92758 0.00050 0.00411 0.00519 0.00923 1.93682 A38 1.97398 0.00044 -0.00102 0.00274 0.00145 1.97544 A39 1.87436 -0.00013 0.00142 0.00248 0.00395 1.87832 A40 2.04381 0.00186 0.00245 0.00096 0.00307 2.04688 A41 2.03630 -0.00205 0.00077 -0.01170 -0.01165 2.02464 A42 2.17078 0.00002 -0.00067 -0.00653 -0.00795 2.16283 A43 1.96628 0.00041 0.00597 -0.00234 0.00363 1.96991 D1 -1.19514 -0.00014 -0.01470 -0.00470 -0.01940 -1.21454 D2 0.91051 -0.00036 -0.01591 0.00064 -0.01517 0.89534 D3 0.91871 -0.00011 -0.01613 -0.01052 -0.02671 0.89200 D4 3.02436 -0.00033 -0.01734 -0.00519 -0.02248 3.00188 D5 2.94016 0.00010 -0.01422 -0.00621 -0.02044 2.91972 D6 -1.23738 -0.00011 -0.01542 -0.00087 -0.01621 -1.25359 D7 0.23106 0.00002 0.01682 0.00127 0.01807 0.24913 D8 2.32661 0.00013 0.01660 0.00364 0.02021 2.34682 D9 -1.90292 0.00005 0.01645 0.00286 0.01932 -1.88360 D10 -1.78476 0.00010 0.01633 0.00794 0.02428 -1.76048 D11 0.31079 0.00021 0.01611 0.01031 0.02642 0.33721 D12 2.36445 0.00013 0.01596 0.00953 0.02552 2.38998 D13 2.32716 0.00006 0.01564 0.00500 0.02063 2.34779 D14 -1.86048 0.00018 0.01543 0.00738 0.02277 -1.83771 D15 0.19318 0.00010 0.01528 0.00660 0.02188 0.21506 D16 0.94355 0.00040 -0.00193 -0.00027 -0.00225 0.94130 D17 -1.19682 0.00044 -0.00189 -0.00218 -0.00406 -1.20089 D18 3.09611 0.00032 -0.00316 -0.00498 -0.00821 3.08790 D19 -1.04938 -0.00079 -0.00890 -0.01806 -0.02701 -1.07639 D20 3.09343 -0.00075 -0.00886 -0.01997 -0.02882 3.06461 D21 1.10319 -0.00086 -0.01013 -0.02276 -0.03297 1.07021 D22 -1.46619 0.00002 -0.00096 0.00204 0.00112 -1.46507 D23 1.41726 -0.00065 0.00845 -0.06645 -0.05790 1.35936 D24 0.58664 0.00057 -0.00100 0.01278 0.01170 0.59834 D25 -2.81310 -0.00010 0.00841 -0.05571 -0.04732 -2.86042 D26 0.23105 0.00002 0.01040 0.00771 0.01806 0.24911 D27 -1.86698 0.00022 0.01167 0.01136 0.02303 -1.84395 D28 2.33847 0.00023 0.01163 0.01093 0.02253 2.36100 D29 2.29823 0.00008 0.01133 0.01439 0.02566 2.32388 D30 0.20020 0.00028 0.01260 0.01804 0.03062 0.23083 D31 -1.87753 0.00029 0.01256 0.01761 0.03013 -1.84741 D32 -1.86353 -0.00037 0.00953 0.00580 0.01530 -1.84823 D33 2.32163 -0.00017 0.01080 0.00945 0.02027 2.34190 D34 0.24389 -0.00016 0.01076 0.00902 0.01977 0.26367 D35 -1.18109 -0.00008 -0.00551 -0.00808 -0.01356 -1.19465 D36 0.88434 0.00001 -0.00466 -0.00335 -0.00803 0.87632 D37 2.95758 -0.00004 -0.00599 -0.00654 -0.01254 2.94505 D38 0.92636 -0.00018 -0.00669 -0.01130 -0.01798 0.90837 D39 2.99179 -0.00008 -0.00584 -0.00656 -0.01244 2.97935 D40 -1.21816 -0.00013 -0.00717 -0.00976 -0.01696 -1.23511 D41 3.00197 0.00006 -0.00580 -0.00696 -0.01272 2.98925 D42 -1.21578 0.00016 -0.00495 -0.00223 -0.00718 -1.22296 D43 0.85746 0.00011 -0.00628 -0.00542 -0.01169 0.84577 D44 0.92166 0.00037 -0.01068 0.00372 -0.00700 0.91466 D45 -1.18194 -0.00006 -0.01059 0.00075 -0.00984 -1.19178 D46 3.05467 -0.00006 -0.01053 0.00041 -0.01017 3.04450 D47 -1.10170 0.00055 -0.00775 0.00262 -0.00514 -1.10684 D48 3.07789 0.00012 -0.00766 -0.00035 -0.00798 3.06991 D49 1.03131 0.00012 -0.00760 -0.00070 -0.00831 1.02301 D50 3.07467 0.00054 -0.00827 0.00539 -0.00289 3.07177 D51 0.97108 0.00011 -0.00817 0.00242 -0.00574 0.96534 D52 -1.07550 0.00011 -0.00811 0.00208 -0.00606 -1.08157 D53 -1.32905 0.00022 -0.00370 -0.00051 -0.00429 -1.33333 D54 2.88225 0.00008 -0.00841 -0.00652 -0.01493 2.86732 D55 0.76978 -0.00002 -0.00987 -0.00473 -0.01448 0.75530 D56 0.71564 0.00030 -0.00633 -0.00036 -0.00681 0.70882 D57 -1.35625 0.00016 -0.01104 -0.00637 -0.01745 -1.37371 D58 2.81446 0.00006 -0.01249 -0.00459 -0.01701 2.79746 D59 2.84606 0.00017 -0.00524 -0.00206 -0.00741 2.83865 D60 0.77417 0.00004 -0.00995 -0.00807 -0.01805 0.75611 D61 -1.33830 -0.00007 -0.01140 -0.00628 -0.01761 -1.35591 D62 0.54895 -0.00065 0.00725 -0.00671 0.00057 0.54952 D63 -2.31260 0.00039 -0.00326 0.06829 0.06509 -2.24751 D64 2.66409 -0.00038 0.01275 -0.00088 0.01185 2.67594 D65 -0.19746 0.00065 0.00223 0.07412 0.07637 -0.12109 D66 -1.51797 0.00010 0.01678 0.00787 0.02463 -1.49334 D67 1.90367 0.00113 0.00626 0.08287 0.08915 1.99282 D68 -2.94020 -0.00133 -0.03147 -0.00525 -0.03697 -2.97717 D69 -0.07756 -0.00179 -0.02073 -0.07812 -0.09860 -0.17616 Item Value Threshold Converged? Maximum Force 0.005344 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.102511 0.001800 NO RMS Displacement 0.018236 0.001200 NO Predicted change in Energy=-4.508517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014043 -0.066646 0.110083 2 7 0 0.092017 0.038396 1.636369 3 6 0 1.531969 0.041677 2.022019 4 6 0 2.310716 1.154716 1.258718 5 6 0 1.248147 2.082157 0.653513 6 6 0 0.501653 1.297520 -0.462451 7 1 0 1.185252 1.119980 -1.297736 8 1 0 -0.334203 1.887033 -0.858049 9 6 0 0.257399 2.448288 1.834575 10 6 0 -0.535358 1.194379 1.940118 11 8 0 -1.827878 1.155473 1.938029 12 1 0 -2.234706 2.040763 2.017874 13 1 0 -0.392325 3.307217 1.633186 14 1 0 0.833255 2.672799 2.740996 15 1 0 1.679155 3.006516 0.261485 16 1 0 2.935357 0.728113 0.468715 17 1 0 2.972037 1.695145 1.943210 18 1 0 1.907120 -0.959843 1.803607 19 1 0 1.579872 0.172782 3.105508 20 1 0 0.612304 -0.917744 -0.161535 21 1 0 -1.043646 -0.295794 -0.163030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.533568 0.000000 3 C 2.461175 1.490704 0.000000 4 C 2.866285 2.512254 1.558183 0.000000 5 C 2.550646 2.545506 2.473242 1.534755 0.000000 6 C 1.566744 2.481580 2.968381 2.501105 1.555083 7 H 2.197349 3.312697 3.507666 2.793445 2.176491 8 H 2.203780 3.133887 3.896502 3.465918 2.196981 9 C 3.061445 2.423679 2.729733 2.494204 1.584468 10 C 2.282757 1.349875 2.368390 2.926776 2.371580 11 O 2.850431 2.241619 3.540645 4.193975 3.459863 12 H 3.607241 3.093325 4.264293 4.692788 3.740783 13 H 3.721007 3.304510 3.810229 3.475617 2.269731 14 H 3.891552 2.951222 2.815659 2.585462 2.208750 15 H 3.512003 3.635801 3.451292 2.196021 1.092654 16 H 3.075584 3.150192 2.203054 1.093742 2.171236 17 H 3.921854 3.336688 2.194076 1.094504 2.187441 18 H 2.712322 2.078232 1.091552 2.220621 3.318242 19 H 3.401538 2.095267 1.092443 2.215618 3.125386 20 H 1.091080 2.101752 2.556204 3.032625 3.173013 21 H 1.089579 2.153892 3.394424 3.921364 3.402016 6 7 8 9 10 6 C 0.000000 7 H 1.093860 0.000000 8 H 1.096667 1.757965 0.000000 9 C 2.580747 3.526569 2.813401 0.000000 10 C 2.618848 3.667388 2.889631 1.487243 0.000000 11 O 3.348013 4.421582 3.253352 2.455698 1.293107 12 H 3.767238 4.851518 3.450577 2.531850 1.900051 13 H 3.038054 3.982846 2.868197 1.095654 2.139801 14 H 3.501917 4.341256 3.864390 1.097093 2.168002 15 H 2.198013 2.496824 2.561290 2.192629 3.317486 16 H 2.667248 2.517296 3.713950 3.463530 3.798460 17 H 3.471039 3.745284 4.337638 2.819271 3.542965 18 H 3.493716 3.803300 4.495848 3.786542 3.259603 19 H 3.893318 4.521224 4.723572 2.922693 2.622212 20 H 2.238346 2.402403 3.041017 3.929451 3.192983 21 H 2.239699 2.874015 2.398144 3.634987 2.627205 11 12 13 14 15 11 O 0.000000 12 H 0.977559 0.000000 13 H 2.604562 2.268537 0.000000 14 H 3.166806 3.214771 1.769681 0.000000 15 H 4.305396 4.397259 2.502601 2.641001 0.000000 16 H 5.002992 5.554503 4.368208 3.655667 2.610002 17 H 4.830162 5.218736 3.743504 2.483276 2.493880 18 H 4.294513 5.119011 4.850185 3.902304 4.261704 19 H 3.733825 4.384439 3.985220 2.634463 4.016015 20 H 3.828954 4.648447 4.699000 4.622284 4.088635 21 H 2.671263 3.410933 4.078272 4.557265 4.301059 16 17 18 19 20 16 H 0.000000 17 H 1.763699 0.000000 18 H 2.385038 2.864001 0.000000 19 H 3.016357 2.367837 1.756382 0.000000 20 H 2.915928 4.101888 2.353742 3.577570 0.000000 21 H 4.156916 4.952353 3.607720 4.217316 1.768897 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059922 -1.565135 -0.399464 2 7 0 -0.337715 -0.707939 0.841454 3 6 0 0.960672 -0.254329 1.416454 4 6 0 1.827905 0.461668 0.337943 5 6 0 0.887355 0.762318 -0.836982 6 6 0 0.489706 -0.589355 -1.495115 7 1 0 1.367045 -1.026004 -1.981060 8 1 0 -0.260687 -0.432764 -2.279377 9 6 0 -0.384085 1.473436 -0.213851 10 6 0 -1.094677 0.312300 0.385075 11 8 0 -2.341974 0.043192 0.175415 12 1 0 -2.813058 0.762998 -0.288892 13 1 0 -1.019591 1.988728 -0.942592 14 1 0 -0.063540 2.213913 0.529491 15 1 0 1.339693 1.436333 -1.568411 16 1 0 2.653442 -0.175789 0.008687 17 1 0 2.264745 1.378142 0.746828 18 1 0 1.442636 -1.146908 1.819566 19 1 0 0.733274 0.397395 2.263200 20 1 0 0.668211 -2.309930 -0.074569 21 1 0 -0.974093 -2.081505 -0.690731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5054596 1.7103625 1.6711523 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 501.9205124227 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 1.97D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226492/Gau-14600.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999481 0.031843 -0.004879 -0.000211 Ang= 3.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.664003840 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000767096 -0.000553101 0.000744208 2 7 0.001180697 0.001049188 -0.000215832 3 6 0.000761882 0.000042755 0.000503579 4 6 -0.000351838 0.000217300 0.000075363 5 6 0.000610783 -0.001379407 -0.001306748 6 6 -0.000412439 0.000716610 0.000998745 7 1 0.000088444 -0.000074316 0.000101616 8 1 0.000010895 -0.000094217 0.000065137 9 6 0.000819251 0.000460431 0.002221073 10 6 0.004926891 -0.000837113 -0.002571055 11 8 -0.006161025 -0.000560210 -0.000786373 12 1 -0.000092530 0.000364305 0.000530056 13 1 -0.000190796 -0.000146266 -0.000047660 14 1 0.000383916 0.000660175 -0.000438210 15 1 -0.000244521 0.000268777 0.000404799 16 1 -0.000177572 -0.000040969 -0.000071982 17 1 0.000005411 -0.000116503 0.000035605 18 1 -0.000117940 0.000054837 0.000062290 19 1 -0.000086317 0.000060243 -0.000175581 20 1 -0.000108734 -0.000153826 0.000157510 21 1 -0.000077362 0.000061306 -0.000286539 ------------------------------------------------------------------- Cartesian Forces: Max 0.006161025 RMS 0.001187350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006260379 RMS 0.000606172 Search for a local minimum. Step number 8 out of a maximum of 126 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 DE= -5.01D-04 DEPred=-4.51D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 4.2863D+00 7.1504D-01 Trust test= 1.11D+00 RLast= 2.38D-01 DXMaxT set to 2.55D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00611 0.00672 0.01838 0.02260 Eigenvalues --- 0.02413 0.02734 0.03548 0.03702 0.04187 Eigenvalues --- 0.04476 0.04533 0.04788 0.04913 0.05198 Eigenvalues --- 0.05486 0.05802 0.06522 0.07220 0.07248 Eigenvalues --- 0.07554 0.07772 0.07927 0.08036 0.08384 Eigenvalues --- 0.08921 0.09134 0.09415 0.09662 0.11611 Eigenvalues --- 0.13271 0.16125 0.17226 0.18325 0.23547 Eigenvalues --- 0.24498 0.24652 0.24886 0.26721 0.26982 Eigenvalues --- 0.27710 0.31312 0.32450 0.33828 0.33996 Eigenvalues --- 0.34014 0.34039 0.34062 0.34094 0.34184 Eigenvalues --- 0.34190 0.34222 0.34279 0.34411 0.35047 Eigenvalues --- 0.45252 0.90080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.04293300D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13253 -0.13253 Iteration 1 RMS(Cart)= 0.03211223 RMS(Int)= 0.00049748 Iteration 2 RMS(Cart)= 0.00063157 RMS(Int)= 0.00013925 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00013925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89802 -0.00092 -0.00046 -0.00357 -0.00404 2.89398 R2 2.96072 -0.00003 0.00013 0.00301 0.00306 2.96377 R3 2.06184 0.00002 -0.00015 -0.00022 -0.00037 2.06147 R4 2.05901 0.00013 -0.00015 -0.00059 -0.00074 2.05826 R5 2.81702 0.00040 -0.00096 -0.00492 -0.00584 2.81118 R6 2.55089 -0.00059 -0.00118 -0.00698 -0.00815 2.54274 R7 2.94454 -0.00023 0.00075 0.00161 0.00246 2.94700 R8 2.06273 -0.00010 0.00000 -0.00040 -0.00040 2.06233 R9 2.06442 -0.00018 0.00009 -0.00037 -0.00028 2.06414 R10 2.90027 -0.00027 -0.00003 -0.00213 -0.00215 2.89812 R11 2.06687 -0.00003 -0.00008 -0.00021 -0.00029 2.06659 R12 2.06831 -0.00003 -0.00006 -0.00025 -0.00031 2.06801 R13 2.93868 -0.00059 0.00013 0.00030 0.00037 2.93905 R14 2.99421 0.00015 0.00280 0.01121 0.01398 3.00820 R15 2.06482 -0.00001 -0.00007 -0.00007 -0.00014 2.06468 R16 2.06710 -0.00001 -0.00006 -0.00017 -0.00023 2.06687 R17 2.07240 -0.00008 0.00007 -0.00002 0.00005 2.07245 R18 2.81048 0.00067 -0.00113 -0.00156 -0.00266 2.80782 R19 2.07049 0.00000 -0.00047 -0.00164 -0.00211 2.06837 R20 2.07321 -0.00002 -0.00002 -0.00071 -0.00073 2.07247 R21 2.44362 0.00626 0.00044 0.00667 0.00711 2.45073 R22 1.84732 0.00040 -0.00124 -0.00229 -0.00353 1.84379 A1 1.85594 -0.00048 -0.00104 -0.01420 -0.01558 1.84036 A2 1.83536 0.00006 0.00004 0.00318 0.00327 1.83863 A3 1.90628 0.00033 0.00069 0.00499 0.00583 1.91211 A4 1.98151 0.00016 -0.00041 0.00362 0.00334 1.98485 A5 1.98510 0.00005 0.00030 0.00004 0.00037 1.98546 A6 1.89232 -0.00010 0.00042 0.00245 0.00280 1.89512 A7 1.90121 0.00052 -0.00002 0.00321 0.00317 1.90438 A8 1.82396 -0.00024 0.00314 -0.00280 0.00036 1.82431 A9 1.97017 0.00018 -0.00098 0.00519 0.00394 1.97411 A10 1.93650 -0.00030 -0.00066 -0.00663 -0.00761 1.92889 A11 1.85272 -0.00008 0.00121 0.00427 0.00561 1.85833 A12 1.87465 0.00020 0.00113 0.00321 0.00440 1.87906 A13 1.96667 0.00016 -0.00012 0.00085 0.00084 1.96751 A14 1.95866 0.00006 -0.00092 -0.00147 -0.00233 1.95633 A15 1.86868 -0.00003 -0.00046 0.00042 -0.00011 1.86857 A16 1.85335 0.00006 -0.00072 -0.00442 -0.00553 1.84782 A17 1.93975 -0.00010 -0.00005 -0.00003 0.00006 1.93981 A18 1.92658 0.00000 -0.00016 -0.00084 -0.00091 1.92567 A19 1.92439 0.00003 -0.00015 -0.00017 -0.00025 1.92414 A20 1.94610 -0.00005 0.00093 0.00342 0.00449 1.95059 A21 1.87468 0.00006 0.00016 0.00203 0.00212 1.87680 A22 1.88644 0.00014 -0.00054 -0.00187 -0.00239 1.88405 A23 1.85314 0.00010 -0.00043 -0.00520 -0.00577 1.84737 A24 1.96016 0.00003 0.00086 0.00613 0.00706 1.96722 A25 1.92981 -0.00016 0.00106 0.00331 0.00429 1.93410 A26 1.93770 0.00015 -0.00026 0.00365 0.00339 1.94109 A27 1.89505 -0.00027 -0.00066 -0.00628 -0.00681 1.88824 A28 1.91249 0.00039 -0.00019 0.00183 0.00132 1.91381 A29 1.92136 -0.00019 0.00032 -0.00175 -0.00133 1.92003 A30 1.92729 -0.00009 -0.00030 -0.00014 -0.00036 1.92693 A31 1.90698 -0.00023 0.00016 -0.00222 -0.00191 1.90507 A32 1.93212 -0.00001 0.00013 0.00189 0.00207 1.93419 A33 1.86305 0.00012 -0.00011 0.00028 0.00013 1.86317 A34 1.76336 -0.00069 -0.00110 -0.01959 -0.02122 1.74214 A35 1.99867 0.00008 0.00133 0.00470 0.00628 2.00495 A36 1.91233 0.00001 -0.00224 -0.00772 -0.00981 1.90252 A37 1.93682 -0.00009 0.00122 0.00385 0.00528 1.94209 A38 1.97544 0.00086 0.00019 0.01439 0.01444 1.98988 A39 1.87832 -0.00015 0.00052 0.00391 0.00428 1.88259 A40 2.04688 0.00010 0.00041 -0.00381 -0.00415 2.04274 A41 2.02464 -0.00001 -0.00154 0.00279 0.00145 2.02610 A42 2.16283 0.00006 -0.00105 0.00202 0.00124 2.16407 A43 1.96991 -0.00014 0.00048 -0.00003 0.00045 1.97036 D1 -1.21454 -0.00002 -0.00257 -0.02664 -0.02919 -1.24373 D2 0.89534 0.00033 -0.00201 -0.02049 -0.02275 0.87259 D3 0.89200 -0.00003 -0.00354 -0.02783 -0.03131 0.86069 D4 3.00188 0.00031 -0.00298 -0.02167 -0.02487 2.97701 D5 2.91972 0.00003 -0.00271 -0.02096 -0.02353 2.89619 D6 -1.25359 0.00038 -0.00215 -0.01480 -0.01709 -1.27068 D7 0.24913 0.00008 0.00239 0.03422 0.03651 0.28564 D8 2.34682 -0.00008 0.00268 0.03155 0.03416 2.38097 D9 -1.88360 -0.00011 0.00256 0.03073 0.03328 -1.85032 D10 -1.76048 0.00022 0.00322 0.03724 0.04042 -1.72006 D11 0.33721 0.00006 0.00350 0.03456 0.03807 0.37528 D12 2.38998 0.00004 0.00338 0.03375 0.03719 2.42717 D13 2.34779 0.00018 0.00273 0.03081 0.03345 2.38123 D14 -1.83771 0.00003 0.00302 0.02813 0.03109 -1.80662 D15 0.21506 0.00000 0.00290 0.02732 0.03022 0.24528 D16 0.94130 0.00006 -0.00030 -0.01007 -0.01036 0.93094 D17 -1.20089 0.00010 -0.00054 -0.00992 -0.01047 -1.21136 D18 3.08790 0.00007 -0.00109 -0.01390 -0.01508 3.07282 D19 -1.07639 -0.00009 -0.00358 -0.01167 -0.01514 -1.09153 D20 3.06461 -0.00005 -0.00382 -0.01153 -0.01524 3.04937 D21 1.07021 -0.00008 -0.00437 -0.01550 -0.01986 1.05036 D22 -1.46507 -0.00107 0.00015 -0.04884 -0.04873 -1.51380 D23 1.35936 -0.00058 -0.00767 -0.04529 -0.05299 1.30637 D24 0.59834 -0.00049 0.00155 -0.04401 -0.04262 0.55572 D25 -2.86042 0.00000 -0.00627 -0.04046 -0.04688 -2.90730 D26 0.24911 0.00022 0.00239 0.03146 0.03378 0.28289 D27 -1.84395 0.00021 0.00305 0.03439 0.03742 -1.80652 D28 2.36100 0.00020 0.00299 0.03242 0.03533 2.39633 D29 2.32388 0.00001 0.00340 0.03289 0.03624 2.36012 D30 0.23083 0.00000 0.00406 0.03582 0.03988 0.27071 D31 -1.84741 -0.00001 0.00399 0.03386 0.03779 -1.80962 D32 -1.84823 0.00014 0.00203 0.03297 0.03500 -1.81323 D33 2.34190 0.00012 0.00269 0.03590 0.03865 2.38054 D34 0.26367 0.00011 0.00262 0.03393 0.03655 0.30021 D35 -1.19465 0.00020 -0.00180 -0.01544 -0.01722 -1.21187 D36 0.87632 0.00014 -0.00106 -0.01528 -0.01647 0.85985 D37 2.94505 -0.00011 -0.00166 -0.02276 -0.02447 2.92058 D38 0.90837 0.00013 -0.00238 -0.01822 -0.02058 0.88779 D39 2.97935 0.00007 -0.00165 -0.01805 -0.01983 2.95952 D40 -1.23511 -0.00018 -0.00225 -0.02553 -0.02783 -1.26294 D41 2.98925 0.00019 -0.00169 -0.01359 -0.01518 2.97407 D42 -1.22296 0.00013 -0.00095 -0.01342 -0.01443 -1.23739 D43 0.84577 -0.00012 -0.00155 -0.02090 -0.02243 0.82334 D44 0.91466 -0.00018 -0.00093 -0.02206 -0.02305 0.89161 D45 -1.19178 -0.00005 -0.00130 -0.01966 -0.02105 -1.21282 D46 3.04450 -0.00004 -0.00135 -0.01977 -0.02126 3.02325 D47 -1.10684 -0.00030 -0.00068 -0.01655 -0.01708 -1.12392 D48 3.06991 -0.00017 -0.00106 -0.01415 -0.01508 3.05483 D49 1.02301 -0.00016 -0.00110 -0.01427 -0.01529 1.00772 D50 3.07177 0.00005 -0.00038 -0.01328 -0.01362 3.05816 D51 0.96534 0.00019 -0.00076 -0.01088 -0.01162 0.95372 D52 -1.08157 0.00019 -0.00080 -0.01100 -0.01183 -1.09339 D53 -1.33333 -0.00041 -0.00057 -0.03128 -0.03171 -1.36504 D54 2.86732 0.00009 -0.00198 -0.02576 -0.02760 2.83972 D55 0.75530 0.00022 -0.00192 -0.02831 -0.03011 0.72518 D56 0.70882 -0.00027 -0.00090 -0.03474 -0.03562 0.67320 D57 -1.37371 0.00024 -0.00231 -0.02922 -0.03151 -1.40522 D58 2.79746 0.00037 -0.00225 -0.03177 -0.03403 2.76343 D59 2.83865 -0.00036 -0.00098 -0.03222 -0.03318 2.80547 D60 0.75611 0.00015 -0.00239 -0.02670 -0.02906 0.72705 D61 -1.35591 0.00027 -0.00233 -0.02925 -0.03158 -1.38749 D62 0.54952 0.00057 0.00008 0.05817 0.05801 0.60753 D63 -2.24751 0.00005 0.00863 0.05429 0.06271 -2.18480 D64 2.67594 0.00023 0.00157 0.05425 0.05567 2.73161 D65 -0.12109 -0.00029 0.01012 0.05037 0.06037 -0.06072 D66 -1.49334 0.00058 0.00326 0.07230 0.07569 -1.41765 D67 1.99282 0.00006 0.01182 0.06842 0.08039 2.07321 D68 -2.97717 -0.00069 -0.00490 -0.02291 -0.02774 -3.00491 D69 -0.17616 -0.00016 -0.01307 -0.02026 -0.03340 -0.20957 Item Value Threshold Converged? Maximum Force 0.006260 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.156410 0.001800 NO RMS Displacement 0.032253 0.001200 NO Predicted change in Energy=-1.639816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002958 -0.079969 0.113510 2 7 0 0.095198 0.045331 1.636645 3 6 0 1.528914 0.052823 2.033378 4 6 0 2.308642 1.148976 1.244411 5 6 0 1.242214 2.081778 0.657387 6 6 0 0.480334 1.301081 -0.451189 7 1 0 1.148158 1.144086 -1.303028 8 1 0 -0.372731 1.882512 -0.821267 9 6 0 0.269577 2.444032 1.864365 10 6 0 -0.537710 1.197969 1.921929 11 8 0 -1.832544 1.169206 1.855260 12 1 0 -2.237202 2.051924 1.950311 13 1 0 -0.364362 3.320582 1.697656 14 1 0 0.869669 2.628936 2.763512 15 1 0 1.663315 3.011654 0.267848 16 1 0 2.907630 0.707330 0.443096 17 1 0 2.992517 1.683309 1.911035 18 1 0 1.907734 -0.952963 1.843873 19 1 0 1.573231 0.213857 3.112828 20 1 0 0.648635 -0.914207 -0.150118 21 1 0 -1.024165 -0.335324 -0.166237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.531429 0.000000 3 C 2.459707 1.487614 0.000000 4 C 2.851796 2.504240 1.559486 0.000000 5 C 2.553313 2.534110 2.468240 1.533618 0.000000 6 C 1.568361 2.466635 2.971656 2.498180 1.555278 7 H 2.197717 3.310237 3.530926 2.799320 2.175165 8 H 2.204966 3.104114 3.887546 3.463360 2.198675 9 C 3.083886 2.415788 2.707836 2.493852 1.591869 10 C 2.278040 1.345560 2.365314 2.926286 2.355486 11 O 2.818069 2.242114 3.546468 4.186044 3.423715 12 H 3.593140 3.092716 4.264614 4.688103 3.711992 13 H 3.768803 3.307897 3.791496 3.473651 2.279886 14 H 3.888721 2.923123 2.757545 2.562927 2.207699 15 H 3.515455 3.623765 3.448165 2.199930 1.092582 16 H 3.033148 3.126112 2.204140 1.093592 2.169940 17 H 3.913198 3.339569 2.194444 1.094342 2.189514 18 H 2.721583 2.079620 1.091340 2.222213 3.325706 19 H 3.400972 2.095734 1.092295 2.215008 3.102885 20 H 1.090883 2.102268 2.545132 2.992835 3.159166 21 H 1.089187 2.155981 3.392223 3.911608 3.414266 6 7 8 9 10 6 C 0.000000 7 H 1.093740 0.000000 8 H 1.096696 1.757973 0.000000 9 C 2.590858 3.534705 2.817886 0.000000 10 C 2.584325 3.639423 2.832127 1.485833 0.000000 11 O 3.269021 4.342810 3.131079 2.458490 1.296868 12 H 3.703508 4.782159 3.344637 2.538716 1.902188 13 H 3.067479 4.003618 2.900533 1.094536 2.141455 14 H 3.499868 4.338097 3.866697 1.096706 2.176383 15 H 2.200572 2.494163 2.570334 2.193984 3.296960 16 H 2.654063 2.517032 3.706809 3.463446 3.781275 17 H 3.469476 3.744679 4.339361 2.827592 3.563450 18 H 3.519302 3.857144 4.510367 3.771413 3.257729 19 H 3.883129 4.532748 4.695560 2.869121 2.615872 20 H 2.241979 2.411492 3.052092 3.934412 3.187802 21 H 2.241101 2.863553 2.402546 3.677218 2.635918 11 12 13 14 15 11 O 0.000000 12 H 0.975692 0.000000 13 H 2.609370 2.276149 0.000000 14 H 3.202762 3.262957 1.771229 0.000000 15 H 4.258582 4.354974 2.500252 2.646636 0.000000 16 H 4.967573 5.527108 4.371377 3.637332 2.624679 17 H 4.852692 5.242841 3.740966 2.475361 2.496265 18 H 4.300396 5.120661 4.842208 3.841005 4.273381 19 H 3.754127 4.387407 3.925394 2.539612 3.991202 20 H 3.810302 4.640883 4.730102 4.592598 4.076354 21 H 2.646420 3.413237 4.156330 4.577867 4.314306 16 17 18 19 20 16 H 0.000000 17 H 1.764819 0.000000 18 H 2.391347 2.851526 0.000000 19 H 3.025162 2.370225 1.756021 0.000000 20 H 2.843298 4.060693 2.358566 3.574105 0.000000 21 H 4.113080 4.952138 3.608053 4.219044 1.770205 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082348 -1.581618 -0.327317 2 7 0 -0.315050 -0.666794 0.878594 3 6 0 0.999217 -0.204190 1.399839 4 6 0 1.845250 0.437076 0.257472 5 6 0 0.860678 0.725303 -0.882496 6 6 0 0.406920 -0.637115 -1.479831 7 1 0 1.248084 -1.095478 -2.007669 8 1 0 -0.389553 -0.492447 -2.219725 9 6 0 -0.367068 1.487016 -0.214305 10 6 0 -1.075750 0.334858 0.400513 11 8 0 -2.322244 0.050515 0.183098 12 1 0 -2.800890 0.767288 -0.274185 13 1 0 -1.013957 2.022407 -0.916374 14 1 0 0.016135 2.214238 0.511689 15 1 0 1.285371 1.373067 -1.653064 16 1 0 2.629387 -0.244891 -0.083104 17 1 0 2.333500 1.349895 0.612379 18 1 0 1.481412 -1.077505 1.842369 19 1 0 0.804434 0.500123 2.211695 20 1 0 0.668894 -2.302616 -0.002014 21 1 0 -1.000899 -2.118613 -0.560186 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5125166 1.7265418 1.6816776 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 502.8494611168 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 1.90D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226492/Gau-14600.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 0.016314 -0.013982 0.005209 Ang= 2.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.664076172 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098267 0.000511739 0.000925434 2 7 0.000000994 -0.001065903 -0.001025445 3 6 0.001747639 0.000054024 -0.000121012 4 6 -0.000503504 -0.000150825 0.000420081 5 6 0.000118525 -0.000131745 -0.000719634 6 6 0.000427175 0.000123985 -0.000789179 7 1 0.000103556 -0.000043484 -0.000147455 8 1 0.000076853 -0.000101010 0.000054458 9 6 0.000223459 0.000058963 0.000849159 10 6 0.003004488 0.000285830 0.002929973 11 8 -0.003193573 -0.001484384 -0.000957333 12 1 -0.000325722 0.001646983 0.000134494 13 1 -0.000190831 0.000248004 -0.000524244 14 1 -0.000660182 0.000243387 -0.000311325 15 1 0.000025199 0.000002200 -0.000033755 16 1 0.000044596 -0.000094379 -0.000056561 17 1 -0.000014320 -0.000031042 0.000025960 18 1 -0.000208772 -0.000079849 -0.000112435 19 1 -0.000366713 -0.000018615 -0.000102610 20 1 -0.000080293 -0.000040865 -0.000169022 21 1 -0.000130307 0.000066986 -0.000269550 ------------------------------------------------------------------- Cartesian Forces: Max 0.003193573 RMS 0.000837686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003549498 RMS 0.000418746 Search for a local minimum. Step number 9 out of a maximum of 126 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 7 8 9 DE= -7.23D-05 DEPred=-1.64D-04 R= 4.41D-01 Trust test= 4.41D-01 RLast= 2.88D-01 DXMaxT set to 2.55D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00320 0.00629 0.00674 0.01554 0.02279 Eigenvalues --- 0.02444 0.02770 0.03590 0.03746 0.04193 Eigenvalues --- 0.04527 0.04557 0.04833 0.04979 0.05205 Eigenvalues --- 0.05520 0.05852 0.06509 0.07170 0.07186 Eigenvalues --- 0.07481 0.07782 0.07863 0.08060 0.08402 Eigenvalues --- 0.08908 0.09125 0.09360 0.09640 0.11553 Eigenvalues --- 0.13245 0.15801 0.17348 0.18207 0.23197 Eigenvalues --- 0.24391 0.24631 0.24892 0.26662 0.26900 Eigenvalues --- 0.27638 0.31253 0.32401 0.33805 0.34011 Eigenvalues --- 0.34038 0.34053 0.34064 0.34093 0.34185 Eigenvalues --- 0.34197 0.34224 0.34277 0.34412 0.35696 Eigenvalues --- 0.46490 0.84672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.13889829D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63212 0.48467 -0.11679 Iteration 1 RMS(Cart)= 0.01244218 RMS(Int)= 0.00008075 Iteration 2 RMS(Cart)= 0.00009439 RMS(Int)= 0.00003557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89398 -0.00002 0.00108 -0.00166 -0.00057 2.89341 R2 2.96377 0.00011 -0.00101 0.00066 -0.00033 2.96344 R3 2.06147 0.00003 0.00000 0.00008 0.00009 2.06156 R4 2.05826 0.00017 0.00014 0.00027 0.00041 2.05868 R5 2.81118 0.00065 0.00130 0.00186 0.00315 2.81433 R6 2.54274 0.00122 0.00196 0.00015 0.00214 2.54488 R7 2.94700 -0.00028 -0.00025 -0.00149 -0.00176 2.94524 R8 2.06233 0.00002 0.00015 -0.00003 0.00012 2.06245 R9 2.06414 -0.00012 0.00018 -0.00045 -0.00027 2.06387 R10 2.89812 0.00026 0.00077 -0.00042 0.00033 2.89845 R11 2.06659 0.00011 0.00004 0.00008 0.00011 2.06670 R12 2.06801 -0.00001 0.00006 -0.00010 -0.00004 2.06797 R13 2.93905 0.00004 -0.00002 -0.00066 -0.00068 2.93837 R14 3.00820 0.00099 -0.00268 0.00313 0.00044 3.00864 R15 2.06468 0.00002 -0.00001 0.00001 0.00000 2.06468 R16 2.06687 0.00018 0.00003 0.00023 0.00026 2.06713 R17 2.07245 -0.00013 0.00005 -0.00038 -0.00033 2.07212 R18 2.80782 0.00019 -0.00002 0.00111 0.00111 2.80892 R19 2.06837 0.00039 0.00036 0.00064 0.00100 2.06937 R20 2.07247 -0.00058 0.00025 -0.00095 -0.00070 2.07178 R21 2.45073 0.00355 -0.00223 0.00612 0.00389 2.45461 R22 1.84379 0.00163 0.00021 0.00169 0.00189 1.84568 A1 1.84036 0.00047 0.00482 -0.00055 0.00430 1.84465 A2 1.83863 -0.00015 -0.00117 0.00042 -0.00075 1.83788 A3 1.91211 0.00005 -0.00153 0.00193 0.00039 1.91250 A4 1.98485 -0.00020 -0.00159 0.00048 -0.00114 1.98371 A5 1.98546 -0.00019 0.00013 -0.00129 -0.00114 1.98432 A6 1.89512 0.00005 -0.00066 -0.00074 -0.00139 1.89373 A7 1.90438 -0.00023 -0.00119 0.00214 0.00092 1.90530 A8 1.82431 0.00002 0.00263 0.00013 0.00278 1.82709 A9 1.97411 0.00007 -0.00231 0.00106 -0.00121 1.97290 A10 1.92889 -0.00014 0.00222 -0.00124 0.00101 1.92990 A11 1.85833 0.00003 -0.00100 -0.00057 -0.00158 1.85674 A12 1.87906 -0.00027 -0.00062 -0.00211 -0.00274 1.87631 A13 1.96751 0.00010 -0.00042 0.00185 0.00141 1.96892 A14 1.95633 0.00023 0.00005 0.00085 0.00091 1.95724 A15 1.86857 0.00003 -0.00036 0.00105 0.00067 1.86924 A16 1.84782 0.00037 0.00140 0.00086 0.00230 1.85012 A17 1.93981 -0.00015 -0.00007 -0.00113 -0.00123 1.93858 A18 1.92567 -0.00010 0.00020 -0.00009 0.00011 1.92579 A19 1.92414 -0.00018 -0.00004 -0.00125 -0.00129 1.92284 A20 1.95059 -0.00001 -0.00083 0.00108 0.00024 1.95083 A21 1.87680 0.00007 -0.00064 0.00048 -0.00015 1.87665 A22 1.88405 -0.00008 0.00040 0.00024 0.00063 1.88468 A23 1.84737 -0.00003 0.00174 0.00083 0.00261 1.84998 A24 1.96722 0.00009 -0.00184 0.00084 -0.00100 1.96622 A25 1.93410 0.00019 -0.00065 0.00091 0.00027 1.93436 A26 1.94109 -0.00011 -0.00147 0.00038 -0.00108 1.94001 A27 1.88824 -0.00004 0.00192 -0.00313 -0.00123 1.88701 A28 1.91381 -0.00026 -0.00065 0.00033 -0.00032 1.91349 A29 1.92003 0.00011 0.00077 0.00003 0.00079 1.92083 A30 1.92693 0.00000 -0.00013 -0.00078 -0.00090 1.92603 A31 1.90507 0.00017 0.00085 0.00003 0.00087 1.90594 A32 1.93419 0.00003 -0.00065 -0.00014 -0.00079 1.93340 A33 1.86317 -0.00004 -0.00014 0.00054 0.00040 1.86357 A34 1.74214 0.00006 0.00684 -0.00152 0.00542 1.74756 A35 2.00495 -0.00027 -0.00114 -0.00343 -0.00461 2.00034 A36 1.90252 0.00022 0.00164 0.00210 0.00367 1.90619 A37 1.94209 0.00011 -0.00086 -0.00335 -0.00425 1.93784 A38 1.98988 -0.00011 -0.00514 0.00702 0.00184 1.99172 A39 1.88259 -0.00002 -0.00111 -0.00056 -0.00162 1.88097 A40 2.04274 -0.00016 0.00188 0.00068 0.00265 2.04538 A41 2.02610 0.00047 -0.00190 0.00027 -0.00182 2.02428 A42 2.16407 -0.00052 -0.00139 -0.00308 -0.00466 2.15941 A43 1.97036 -0.00070 0.00026 -0.00253 -0.00227 1.96809 D1 -1.24373 0.00016 0.00847 0.00265 0.01112 -1.23260 D2 0.87259 0.00014 0.00660 0.00506 0.01174 0.88433 D3 0.86069 0.00009 0.00840 0.00315 0.01152 0.87221 D4 2.97701 0.00007 0.00652 0.00556 0.01214 2.98915 D5 2.89619 0.00009 0.00627 0.00345 0.00969 2.90588 D6 -1.27068 0.00007 0.00439 0.00586 0.01031 -1.26037 D7 0.28564 -0.00023 -0.01132 -0.00530 -0.01659 0.26904 D8 2.38097 -0.00011 -0.01021 -0.00503 -0.01523 2.36574 D9 -1.85032 -0.00009 -0.00999 -0.00482 -0.01480 -1.86512 D10 -1.72006 -0.00024 -0.01204 -0.00572 -0.01774 -1.73780 D11 0.37528 -0.00012 -0.01092 -0.00545 -0.01637 0.35890 D12 2.42717 -0.00009 -0.01070 -0.00524 -0.01595 2.41122 D13 2.38123 0.00003 -0.00989 -0.00402 -0.01390 2.36734 D14 -1.80662 0.00015 -0.00878 -0.00375 -0.01253 -1.81915 D15 0.24528 0.00017 -0.00856 -0.00354 -0.01210 0.23317 D16 0.93094 -0.00005 0.00355 0.00244 0.00597 0.93691 D17 -1.21136 -0.00010 0.00338 0.00128 0.00466 -1.20669 D18 3.07282 -0.00002 0.00459 0.00135 0.00594 3.07876 D19 -1.09153 0.00003 0.00241 0.00029 0.00266 -1.08887 D20 3.04937 -0.00002 0.00224 -0.00088 0.00135 3.05072 D21 1.05036 0.00006 0.00345 -0.00081 0.00262 1.05298 D22 -1.51380 0.00044 0.01806 -0.00058 0.01749 -1.49631 D23 1.30637 -0.00029 0.01273 -0.00777 0.00497 1.31134 D24 0.55572 0.00021 0.01705 0.00264 0.01971 0.57542 D25 -2.90730 -0.00052 0.01172 -0.00455 0.00718 -2.90011 D26 0.28289 -0.00024 -0.01032 -0.00277 -0.01308 0.26981 D27 -1.80652 -0.00016 -0.01108 -0.00117 -0.01225 -1.81877 D28 2.39633 -0.00009 -0.01037 -0.00099 -0.01135 2.38499 D29 2.36012 -0.00024 -0.01034 -0.00313 -0.01347 2.34665 D30 0.27071 -0.00016 -0.01110 -0.00153 -0.01263 0.25808 D31 -1.80962 -0.00008 -0.01038 -0.00135 -0.01174 -1.82135 D32 -1.81323 0.00004 -0.01109 0.00019 -0.01090 -1.82413 D33 2.38054 0.00012 -0.01185 0.00179 -0.01006 2.37048 D34 0.30021 0.00019 -0.01114 0.00197 -0.00917 0.29105 D35 -1.21187 -0.00003 0.00475 0.00087 0.00564 -1.20624 D36 0.85985 0.00013 0.00512 0.00248 0.00763 0.86748 D37 2.92058 0.00011 0.00754 -0.00033 0.00722 2.92780 D38 0.88779 -0.00009 0.00547 -0.00065 0.00482 0.89261 D39 2.95952 0.00007 0.00584 0.00096 0.00682 2.96633 D40 -1.26294 0.00005 0.00826 -0.00186 0.00641 -1.25653 D41 2.97407 -0.00013 0.00410 -0.00017 0.00392 2.97799 D42 -1.23739 0.00003 0.00447 0.00144 0.00592 -1.23147 D43 0.82334 0.00001 0.00689 -0.00138 0.00551 0.82884 D44 0.89161 0.00013 0.00766 0.00360 0.01126 0.90288 D45 -1.21282 0.00004 0.00659 0.00334 0.00995 -1.20287 D46 3.02325 -0.00003 0.00663 0.00275 0.00939 3.03264 D47 -1.12392 0.00011 0.00568 0.00198 0.00763 -1.11629 D48 3.05483 0.00002 0.00462 0.00172 0.00632 3.06115 D49 1.00772 -0.00005 0.00466 0.00113 0.00576 1.01348 D50 3.05816 0.00011 0.00467 0.00507 0.00973 3.06789 D51 0.95372 0.00002 0.00360 0.00481 0.00842 0.96214 D52 -1.09339 -0.00005 0.00364 0.00422 0.00786 -1.08553 D53 -1.36504 0.00017 0.01116 0.00104 0.01216 -1.35288 D54 2.83972 0.00012 0.00841 0.00756 0.01595 2.85567 D55 0.72518 0.00016 0.00939 0.00905 0.01844 0.74363 D56 0.67320 0.00015 0.01231 0.00226 0.01453 0.68773 D57 -1.40522 0.00010 0.00955 0.00878 0.01831 -1.38690 D58 2.76343 0.00014 0.01053 0.01026 0.02081 2.78424 D59 2.80547 0.00010 0.01134 0.00124 0.01255 2.81802 D60 0.72705 0.00005 0.00858 0.00776 0.01634 0.74339 D61 -1.38749 0.00009 0.00956 0.00925 0.01883 -1.36866 D62 0.60753 -0.00035 -0.02127 -0.00349 -0.02470 0.58283 D63 -2.18480 0.00024 -0.01547 0.00357 -0.01184 -2.19664 D64 2.73161 -0.00058 -0.01910 -0.00982 -0.02889 2.70272 D65 -0.06072 0.00001 -0.01329 -0.00276 -0.01603 -0.07675 D66 -1.41765 -0.00060 -0.02497 -0.00794 -0.03294 -1.45059 D67 2.07321 -0.00001 -0.01916 -0.00088 -0.02009 2.05312 D68 -3.00491 0.00039 0.00589 -0.00515 0.00067 -3.00424 D69 -0.20957 -0.00031 0.00077 -0.01206 -0.01122 -0.22079 Item Value Threshold Converged? Maximum Force 0.003549 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.053598 0.001800 NO RMS Displacement 0.012436 0.001200 NO Predicted change in Energy=-7.151939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008203 -0.075473 0.112640 2 7 0 0.095796 0.043435 1.635594 3 6 0 1.532247 0.047645 2.028723 4 6 0 2.310131 1.150775 1.249557 5 6 0 1.244418 2.081044 0.656780 6 6 0 0.489322 1.299087 -0.455043 7 1 0 1.163908 1.133856 -1.300148 8 1 0 -0.357005 1.883499 -0.835236 9 6 0 0.264398 2.446562 1.857092 10 6 0 -0.535104 1.195707 1.931927 11 8 0 -1.832480 1.164649 1.876645 12 1 0 -2.236332 2.048065 1.978674 13 1 0 -0.378687 3.313563 1.672917 14 1 0 0.856625 2.654143 2.756054 15 1 0 1.666572 3.010640 0.267715 16 1 0 2.916437 0.714546 0.450701 17 1 0 2.987256 1.685909 1.922364 18 1 0 1.909040 -0.956979 1.828936 19 1 0 1.576594 0.198206 3.109536 20 1 0 0.632208 -0.917171 -0.154837 21 1 0 -1.033046 -0.318783 -0.165388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.531126 0.000000 3 C 2.461609 1.489281 0.000000 4 C 2.858484 2.505694 1.558556 0.000000 5 C 2.552589 2.535598 2.469773 1.533795 0.000000 6 C 1.568186 2.470281 2.970335 2.498599 1.554920 7 H 2.198247 3.308846 3.520924 2.795551 2.175595 8 H 2.204019 3.113819 3.891258 3.463648 2.197656 9 C 3.078650 2.419196 2.718768 2.496635 1.592103 10 C 2.281081 1.346692 2.366718 2.926262 2.361466 11 O 2.824465 2.243541 3.548551 4.189828 3.434407 12 H 3.599452 3.094361 4.266892 4.691169 3.723455 13 H 3.749305 3.304582 3.800590 3.476582 2.277303 14 H 3.896969 2.941103 2.789141 2.577272 2.210379 15 H 3.514685 3.625291 3.449425 2.199382 1.092582 16 H 3.048268 3.132152 2.202474 1.093651 2.169200 17 H 3.917952 3.337738 2.193689 1.094321 2.189821 18 H 2.720027 2.079918 1.091401 2.222426 3.323440 19 H 3.401157 2.095047 1.092151 2.214720 3.109892 20 H 1.090929 2.101463 2.551250 3.010672 3.165883 21 H 1.089404 2.156159 3.395455 3.916439 3.409101 6 7 8 9 10 6 C 0.000000 7 H 1.093878 0.000000 8 H 1.096519 1.758204 0.000000 9 C 2.590996 3.535602 2.819896 0.000000 10 C 2.599570 3.651955 2.856916 1.486419 0.000000 11 O 3.293267 4.367070 3.169869 2.457759 1.298925 12 H 3.730032 4.811245 3.387779 2.535199 1.903385 13 H 3.056103 3.996228 2.887280 1.095065 2.139360 14 H 3.504601 4.342634 3.868353 1.096337 2.177873 15 H 2.199480 2.496634 2.565504 2.193261 3.303174 16 H 2.655738 2.512498 3.706144 3.465707 3.786646 17 H 3.470068 3.743520 4.339065 2.827863 3.556320 18 H 3.510269 3.836402 4.505672 3.780176 3.258605 19 H 3.885913 4.526705 4.705342 2.888872 2.615539 20 H 2.241058 2.408559 3.047168 3.936730 3.190840 21 H 2.240314 2.867830 2.399119 3.663457 2.634456 11 12 13 14 15 11 O 0.000000 12 H 0.976693 0.000000 13 H 2.602469 2.268440 0.000000 14 H 3.197380 3.246234 1.770315 0.000000 15 H 4.270796 4.368820 2.499887 2.641010 0.000000 16 H 4.978767 5.537509 4.371103 3.649591 2.620629 17 H 4.848057 5.236430 3.747139 2.484372 2.497395 18 H 4.301459 5.122189 4.847222 3.873929 4.270621 19 H 3.751776 4.386255 3.948727 2.583589 3.999228 20 H 3.812556 4.644676 4.718231 4.612801 4.083646 21 H 2.647559 3.412751 4.123286 4.576458 4.308198 16 17 18 19 20 16 H 0.000000 17 H 1.764753 0.000000 18 H 2.389221 2.855895 0.000000 19 H 3.021786 2.369093 1.756391 0.000000 20 H 2.871739 4.078854 2.359500 3.576600 0.000000 21 H 4.128650 4.953819 3.611162 4.219316 1.769533 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077776 -1.577434 -0.346446 2 7 0 -0.319570 -0.677576 0.868518 3 6 0 0.991407 -0.217480 1.404808 4 6 0 1.840742 0.447003 0.279556 5 6 0 0.867697 0.734941 -0.870576 6 6 0 0.432972 -0.626222 -1.483785 7 1 0 1.286726 -1.079003 -1.996290 8 1 0 -0.348647 -0.480704 -2.238934 9 6 0 -0.375536 1.484019 -0.216324 10 6 0 -1.080670 0.330198 0.400867 11 8 0 -2.328623 0.045604 0.179901 12 1 0 -2.806963 0.768169 -0.270676 13 1 0 -1.022610 2.003486 -0.930898 14 1 0 -0.011567 2.224723 0.505368 15 1 0 1.297608 1.390791 -1.631347 16 1 0 2.637228 -0.221725 -0.058800 17 1 0 2.313630 1.361771 0.649846 18 1 0 1.473535 -1.096797 1.835519 19 1 0 0.786429 0.471477 2.227071 20 1 0 0.664093 -2.307909 -0.020620 21 1 0 -0.996503 -2.106230 -0.597678 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5091180 1.7207587 1.6771391 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 502.4075261896 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 1.93D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226492/Gau-14600.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004001 0.003788 -0.001889 Ang= -0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.664157315 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063032 -0.000011565 0.000589574 2 7 0.000331191 -0.000090805 -0.000145837 3 6 0.000602935 0.000172178 0.000048747 4 6 -0.000290993 -0.000076748 0.000106959 5 6 -0.000099921 -0.000147362 -0.000292831 6 6 -0.000127787 0.000385049 0.000081993 7 1 0.000083699 -0.000038965 0.000025315 8 1 0.000031917 -0.000020428 -0.000021499 9 6 0.000895335 0.000000131 0.000645276 10 6 0.000734295 -0.000313366 -0.000169703 11 8 -0.001524528 -0.000885501 -0.000152923 12 1 -0.000062093 0.000831611 -0.000054893 13 1 -0.000111751 0.000040281 -0.000246989 14 1 -0.000131498 0.000126294 -0.000170240 15 1 0.000103499 0.000037768 0.000046220 16 1 0.000065811 -0.000022423 -0.000036931 17 1 -0.000008628 0.000036118 -0.000005211 18 1 -0.000135502 0.000011110 -0.000092370 19 1 -0.000164013 -0.000009865 -0.000018554 20 1 -0.000068005 -0.000090806 -0.000082323 21 1 -0.000060932 0.000067293 -0.000053781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524528 RMS 0.000339163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001593190 RMS 0.000185101 Search for a local minimum. Step number 10 out of a maximum of 126 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 DE= -8.11D-05 DEPred=-7.15D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 4.2863D+00 3.3021D-01 Trust test= 1.13D+00 RLast= 1.10D-01 DXMaxT set to 2.55D+00 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00329 0.00632 0.00664 0.01644 0.02277 Eigenvalues --- 0.02468 0.02854 0.03592 0.03821 0.04137 Eigenvalues --- 0.04535 0.04586 0.04847 0.05010 0.05155 Eigenvalues --- 0.05488 0.05824 0.06529 0.07174 0.07209 Eigenvalues --- 0.07489 0.07779 0.07859 0.08018 0.08383 Eigenvalues --- 0.08898 0.09131 0.09346 0.09524 0.11605 Eigenvalues --- 0.13428 0.15433 0.17343 0.18541 0.23408 Eigenvalues --- 0.24408 0.24728 0.24929 0.26657 0.27045 Eigenvalues --- 0.27807 0.30934 0.32262 0.33719 0.34009 Eigenvalues --- 0.34012 0.34038 0.34065 0.34085 0.34189 Eigenvalues --- 0.34192 0.34223 0.34267 0.34391 0.36219 Eigenvalues --- 0.45493 0.74985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-8.07261114D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43448 -0.24534 -0.30473 0.11558 Iteration 1 RMS(Cart)= 0.00276747 RMS(Int)= 0.00002387 Iteration 2 RMS(Cart)= 0.00000878 RMS(Int)= 0.00002293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89341 -0.00035 -0.00061 -0.00050 -0.00112 2.89229 R2 2.96344 0.00017 0.00032 0.00096 0.00127 2.96472 R3 2.06156 0.00005 0.00010 0.00010 0.00020 2.06176 R4 2.05868 0.00005 0.00017 -0.00012 0.00005 2.05872 R5 2.81433 0.00019 0.00110 -0.00044 0.00067 2.81500 R6 2.54488 0.00005 0.00041 -0.00129 -0.00090 2.54398 R7 2.94524 -0.00009 -0.00095 0.00010 -0.00084 2.94440 R8 2.06245 -0.00004 -0.00003 -0.00011 -0.00014 2.06231 R9 2.06387 -0.00003 -0.00025 0.00012 -0.00013 2.06374 R10 2.89845 -0.00007 -0.00024 -0.00051 -0.00074 2.89771 R11 2.06670 0.00007 0.00006 0.00020 0.00027 2.06697 R12 2.06797 0.00001 -0.00002 0.00003 0.00000 2.06797 R13 2.93837 -0.00020 -0.00033 -0.00030 -0.00063 2.93774 R14 3.00864 -0.00014 0.00040 0.00016 0.00058 3.00922 R15 2.06468 0.00006 0.00004 0.00017 0.00021 2.06489 R16 2.06713 0.00003 0.00012 -0.00002 0.00010 2.06723 R17 2.07212 -0.00002 -0.00020 0.00007 -0.00013 2.07199 R18 2.80892 0.00046 0.00096 0.00066 0.00161 2.81053 R19 2.06937 0.00014 0.00045 0.00013 0.00057 2.06995 R20 2.07178 -0.00019 -0.00043 -0.00043 -0.00085 2.07092 R21 2.45461 0.00159 0.00265 0.00064 0.00329 2.45790 R22 1.84568 0.00076 0.00123 0.00024 0.00148 1.84716 A1 1.84465 0.00007 -0.00017 0.00018 -0.00002 1.84464 A2 1.83788 0.00003 0.00026 0.00151 0.00178 1.83966 A3 1.91250 -0.00001 0.00067 -0.00076 -0.00009 1.91241 A4 1.98371 -0.00006 0.00049 0.00004 0.00056 1.98427 A5 1.98432 0.00000 -0.00069 -0.00058 -0.00129 1.98304 A6 1.89373 -0.00001 -0.00044 -0.00024 -0.00068 1.89305 A7 1.90530 0.00005 0.00102 -0.00009 0.00096 1.90625 A8 1.82709 -0.00017 -0.00146 -0.00040 -0.00189 1.82521 A9 1.97290 0.00012 0.00107 0.00007 0.00114 1.97404 A10 1.92990 -0.00003 -0.00043 0.00036 -0.00008 1.92982 A11 1.85674 -0.00006 -0.00068 -0.00098 -0.00166 1.85509 A12 1.87631 -0.00008 -0.00135 -0.00021 -0.00155 1.87477 A13 1.96892 0.00002 0.00088 -0.00031 0.00058 1.96950 A14 1.95724 0.00010 0.00075 0.00053 0.00127 1.95851 A15 1.86924 0.00003 0.00067 0.00053 0.00121 1.87045 A16 1.85012 0.00008 0.00058 -0.00008 0.00050 1.85062 A17 1.93858 -0.00003 -0.00047 0.00062 0.00015 1.93873 A18 1.92579 0.00002 0.00001 0.00018 0.00019 1.92598 A19 1.92284 -0.00002 -0.00048 0.00035 -0.00012 1.92273 A20 1.95083 -0.00006 0.00014 -0.00067 -0.00053 1.95030 A21 1.87665 0.00001 0.00020 -0.00038 -0.00019 1.87646 A22 1.88468 0.00009 0.00029 0.00026 0.00055 1.88523 A23 1.84998 -0.00001 0.00042 -0.00108 -0.00068 1.84930 A24 1.96622 -0.00004 0.00015 -0.00063 -0.00047 1.96574 A25 1.93436 -0.00008 0.00000 -0.00001 -0.00001 1.93435 A26 1.94001 0.00003 0.00040 0.00035 0.00074 1.94075 A27 1.88701 0.00001 -0.00124 0.00103 -0.00021 1.88680 A28 1.91349 -0.00003 0.00027 -0.00028 0.00000 1.91349 A29 1.92083 -0.00004 -0.00018 -0.00021 -0.00039 1.92044 A30 1.92603 0.00005 -0.00020 0.00037 0.00016 1.92619 A31 1.90594 -0.00002 -0.00013 -0.00052 -0.00064 1.90530 A32 1.93340 0.00003 -0.00006 0.00057 0.00051 1.93391 A33 1.86357 0.00001 0.00029 0.00006 0.00035 1.86392 A34 1.74756 0.00004 -0.00070 0.00013 -0.00065 1.74692 A35 2.00034 -0.00019 -0.00197 -0.00151 -0.00348 1.99686 A36 1.90619 0.00009 0.00169 0.00057 0.00227 1.90847 A37 1.93784 -0.00005 -0.00192 -0.00022 -0.00213 1.93572 A38 1.99172 0.00008 0.00336 0.00008 0.00348 1.99520 A39 1.88097 0.00003 -0.00035 0.00085 0.00049 1.88146 A40 2.04538 -0.00023 0.00001 -0.00074 -0.00076 2.04462 A41 2.02428 0.00024 0.00083 -0.00042 0.00055 2.02483 A42 2.15941 -0.00002 -0.00087 -0.00060 -0.00133 2.15808 A43 1.96809 -0.00049 -0.00132 -0.00278 -0.00410 1.96399 D1 -1.23260 0.00008 0.00155 -0.00001 0.00154 -1.23106 D2 0.88433 0.00015 0.00255 -0.00020 0.00231 0.88664 D3 0.87221 0.00006 0.00217 0.00086 0.00304 0.87525 D4 2.98915 0.00013 0.00317 0.00067 0.00381 2.99296 D5 2.90588 0.00006 0.00212 0.00101 0.00315 2.90903 D6 -1.26037 0.00013 0.00312 0.00083 0.00391 -1.25645 D7 0.26904 0.00004 -0.00239 0.00087 -0.00153 0.26751 D8 2.36574 -0.00003 -0.00249 -0.00007 -0.00256 2.36318 D9 -1.86512 -0.00001 -0.00237 0.00010 -0.00227 -1.86739 D10 -1.73780 0.00000 -0.00287 -0.00107 -0.00395 -1.74175 D11 0.35890 -0.00007 -0.00297 -0.00202 -0.00498 0.35392 D12 2.41122 -0.00005 -0.00284 -0.00185 -0.00469 2.40653 D13 2.36734 0.00007 -0.00210 -0.00029 -0.00239 2.36494 D14 -1.81915 0.00000 -0.00220 -0.00123 -0.00343 -1.82258 D15 0.23317 0.00001 -0.00207 -0.00106 -0.00314 0.23003 D16 0.93691 -0.00008 0.00090 -0.00076 0.00014 0.93705 D17 -1.20669 -0.00005 0.00052 0.00002 0.00054 -1.20616 D18 3.07876 -0.00003 0.00068 -0.00002 0.00066 3.07942 D19 -1.08887 0.00002 0.00141 -0.00026 0.00119 -1.08768 D20 3.05072 0.00005 0.00103 0.00053 0.00158 3.05230 D21 1.05298 0.00008 0.00120 0.00049 0.00170 1.05469 D22 -1.49631 -0.00017 -0.00175 -0.00153 -0.00326 -1.49957 D23 1.31134 -0.00019 -0.00117 -0.00691 -0.00808 1.30326 D24 0.57542 -0.00015 -0.00085 -0.00184 -0.00269 0.57273 D25 -2.90011 -0.00017 -0.00028 -0.00722 -0.00751 -2.90762 D26 0.26981 0.00002 -0.00138 0.00073 -0.00064 0.26916 D27 -1.81877 0.00000 -0.00090 0.00002 -0.00089 -1.81966 D28 2.38499 0.00000 -0.00085 -0.00002 -0.00087 2.38411 D29 2.34665 -0.00006 -0.00196 -0.00047 -0.00242 2.34423 D30 0.25808 -0.00008 -0.00148 -0.00118 -0.00267 0.25541 D31 -1.82135 -0.00008 -0.00143 -0.00122 -0.00265 -1.82400 D32 -1.82413 0.00007 0.00011 0.00040 0.00053 -1.82361 D33 2.37048 0.00005 0.00059 -0.00032 0.00028 2.37076 D34 0.29105 0.00005 0.00065 -0.00035 0.00030 0.29135 D35 -1.20624 0.00007 0.00076 -0.00021 0.00055 -1.20569 D36 0.86748 0.00001 0.00113 -0.00067 0.00046 0.86794 D37 2.92780 -0.00001 -0.00004 -0.00043 -0.00047 2.92733 D38 0.89261 0.00007 0.00028 0.00067 0.00096 0.89357 D39 2.96633 0.00001 0.00065 0.00022 0.00087 2.96720 D40 -1.25653 0.00000 -0.00052 0.00045 -0.00006 -1.25660 D41 2.97799 0.00003 0.00030 -0.00001 0.00030 2.97829 D42 -1.23147 -0.00003 0.00067 -0.00046 0.00021 -1.23127 D43 0.82884 -0.00004 -0.00050 -0.00023 -0.00072 0.82812 D44 0.90288 -0.00008 0.00134 -0.00067 0.00068 0.90355 D45 -1.20287 0.00000 0.00148 0.00007 0.00155 -1.20133 D46 3.03264 -0.00002 0.00124 -0.00002 0.00121 3.03386 D47 -1.11629 -0.00007 0.00068 0.00048 0.00117 -1.11511 D48 3.06115 0.00000 0.00082 0.00122 0.00205 3.06319 D49 1.01348 -0.00001 0.00057 0.00113 0.00171 1.01519 D50 3.06789 -0.00005 0.00199 -0.00105 0.00095 3.06884 D51 0.96214 0.00003 0.00212 -0.00030 0.00182 0.96396 D52 -1.08553 0.00001 0.00188 -0.00040 0.00149 -1.08405 D53 -1.35288 -0.00010 -0.00022 -0.00128 -0.00147 -1.35435 D54 2.85567 0.00002 0.00343 -0.00041 0.00303 2.85870 D55 0.74363 0.00005 0.00399 -0.00089 0.00309 0.74671 D56 0.68773 -0.00005 0.00036 -0.00160 -0.00121 0.68653 D57 -1.38690 0.00008 0.00401 -0.00072 0.00330 -1.38361 D58 2.78424 0.00010 0.00457 -0.00121 0.00335 2.78759 D59 2.81802 -0.00006 0.00003 -0.00049 -0.00043 2.81759 D60 0.74339 0.00007 0.00369 0.00038 0.00407 0.74746 D61 -1.36866 0.00009 0.00424 -0.00010 0.00413 -1.36453 D62 0.58283 0.00016 0.00018 0.00245 0.00260 0.58543 D63 -2.19664 0.00013 -0.00081 0.00825 0.00742 -2.18922 D64 2.70272 -0.00007 -0.00339 0.00067 -0.00273 2.70000 D65 -0.07675 -0.00010 -0.00437 0.00647 0.00209 -0.07466 D66 -1.45059 -0.00001 -0.00284 0.00167 -0.00117 -1.45176 D67 2.05312 -0.00004 -0.00383 0.00747 0.00365 2.05677 D68 -3.00424 0.00016 -0.00068 0.00535 0.00472 -2.99952 D69 -0.22079 0.00009 0.00020 -0.00045 -0.00029 -0.22108 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.018274 0.001800 NO RMS Displacement 0.002769 0.001200 NO Predicted change in Energy=-1.004886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009647 -0.075604 0.114986 2 7 0 0.097549 0.042506 1.637188 3 6 0 1.534816 0.047486 2.028661 4 6 0 2.310630 1.151400 1.249436 5 6 0 1.244234 2.080878 0.657668 6 6 0 0.488214 1.299334 -0.453348 7 1 0 1.162950 1.133364 -1.298254 8 1 0 -0.357905 1.883829 -0.833676 9 6 0 0.265409 2.445374 1.859671 10 6 0 -0.534529 1.193700 1.933039 11 8 0 -1.833345 1.163744 1.870486 12 1 0 -2.233579 2.050066 1.969004 13 1 0 -0.379236 3.310853 1.672018 14 1 0 0.856525 2.656449 2.758001 15 1 0 1.665995 3.011027 0.269186 16 1 0 2.917082 0.716161 0.449958 17 1 0 2.987613 1.687338 1.921748 18 1 0 1.910524 -0.957048 1.826795 19 1 0 1.578666 0.196894 3.109587 20 1 0 0.627814 -0.918591 -0.155897 21 1 0 -1.035684 -0.316237 -0.161052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.530535 0.000000 3 C 2.462248 1.489635 0.000000 4 C 2.859405 2.505539 1.558109 0.000000 5 C 2.552868 2.535608 2.469563 1.533402 0.000000 6 C 1.568861 2.470340 2.970331 2.498511 1.554585 7 H 2.198598 3.307850 3.519343 2.794319 2.174861 8 H 2.204682 3.114976 3.891981 3.463652 2.197676 9 C 3.078134 2.418978 2.718422 2.495934 1.592409 10 C 2.278585 1.346217 2.367517 2.926437 2.361706 11 O 2.818446 2.244984 3.551839 4.190273 3.432718 12 H 3.591897 3.094278 4.267866 4.687773 3.716952 13 H 3.745535 3.303124 3.800046 3.475226 2.275389 14 H 3.898704 2.943632 2.792616 2.579799 2.212012 15 H 3.515514 3.625406 3.448990 2.198785 1.092692 16 H 3.050384 3.132586 2.202292 1.093792 2.168875 17 H 3.918663 3.337502 2.193437 1.094322 2.189097 18 H 2.719244 2.078927 1.091327 2.222381 3.322619 19 H 3.400680 2.094159 1.092083 2.215178 3.110168 20 H 1.091036 2.102389 2.555044 3.015243 3.168387 21 H 1.089428 2.155592 3.396263 3.916791 3.408003 6 7 8 9 10 6 C 0.000000 7 H 1.093930 0.000000 8 H 1.096449 1.758418 0.000000 9 C 2.590967 3.535455 2.820987 0.000000 10 C 2.598462 3.650525 2.856954 1.487270 0.000000 11 O 3.287587 4.361149 3.163532 2.459159 1.300666 12 H 3.720154 4.801221 3.376507 2.532422 1.903004 13 H 3.052189 3.992783 2.883635 1.095369 2.138828 14 H 3.505735 4.343604 3.869357 1.095886 2.180649 15 H 2.199799 2.497107 2.565745 2.193455 3.303542 16 H 2.656211 2.511431 3.706306 3.465377 3.786977 17 H 3.469672 3.742285 4.338601 2.826458 3.556584 18 H 3.509028 3.833356 4.504937 3.779413 3.258111 19 H 3.885739 4.525357 4.705887 2.888355 2.616005 20 H 2.242132 2.408707 3.047061 3.938288 3.190058 21 H 2.240038 2.868547 2.398353 3.660964 2.629882 11 12 13 14 15 11 O 0.000000 12 H 0.977476 0.000000 13 H 2.600750 2.261940 0.000000 14 H 3.201758 3.246376 1.770510 0.000000 15 H 4.268722 4.361135 2.498160 2.641054 0.000000 16 H 4.978433 5.533183 4.369390 3.652078 2.619982 17 H 4.849579 5.233989 3.746176 2.485967 2.495954 18 H 4.303048 5.122162 4.845816 3.877553 4.269842 19 H 3.756593 4.389577 3.949268 2.587375 3.999355 20 H 3.807840 4.638501 4.716314 4.617794 4.086613 21 H 2.636997 3.401687 4.116655 4.575826 4.307534 16 17 18 19 20 16 H 0.000000 17 H 1.764745 0.000000 18 H 2.389240 2.856906 0.000000 19 H 3.022354 2.370129 1.757062 0.000000 20 H 2.877538 4.083641 2.361756 3.579359 0.000000 21 H 4.130804 4.953714 3.611415 4.218436 1.769204 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085457 -1.574458 -0.352348 2 7 0 -0.317834 -0.680287 0.867897 3 6 0 0.997099 -0.226641 1.400971 4 6 0 1.843096 0.441078 0.275740 5 6 0 0.866791 0.737119 -0.869035 6 6 0 0.425255 -0.619200 -1.487239 7 1 0 1.276379 -1.072467 -2.003784 8 1 0 -0.357860 -0.467732 -2.239561 9 6 0 -0.371514 1.486835 -0.205489 10 6 0 -1.078294 0.330578 0.407297 11 8 0 -2.327605 0.047645 0.181683 12 1 0 -2.801045 0.775050 -0.267979 13 1 0 -1.019769 2.008296 -0.918004 14 1 0 -0.004526 2.225413 0.516168 15 1 0 1.295892 1.396083 -1.627728 16 1 0 2.636871 -0.227770 -0.069144 17 1 0 2.319611 1.353072 0.648220 18 1 0 1.477276 -1.110596 1.824114 19 1 0 0.796046 0.457924 2.227768 20 1 0 0.653161 -2.311981 -0.034756 21 1 0 -1.008213 -2.096307 -0.603443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5100858 1.7211781 1.6775481 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 502.4209617487 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 1.93D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226492/Gau-14600.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002461 -0.001376 0.001272 Ang= -0.35 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) = -403.664168049 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107595 -0.000127512 0.000114705 2 7 0.000155327 0.000112173 -0.000231553 3 6 0.000052508 -0.000077405 0.000067056 4 6 -0.000004609 -0.000094838 -0.000028184 5 6 -0.000168884 -0.000072859 0.000040759 6 6 0.000037184 0.000137200 0.000053437 7 1 0.000019345 -0.000028384 0.000013128 8 1 0.000012410 -0.000019631 -0.000011867 9 6 0.000078513 0.000156158 0.000038483 10 6 -0.000062239 -0.000048915 -0.000189387 11 8 -0.000094264 0.000049866 0.000069303 12 1 -0.000022624 0.000045530 -0.000018470 13 1 -0.000005169 -0.000007400 -0.000011191 14 1 0.000006132 -0.000011043 -0.000008932 15 1 0.000018712 -0.000008197 0.000027983 16 1 0.000025002 -0.000040449 0.000045716 17 1 0.000002422 -0.000000417 0.000018336 18 1 0.000035207 0.000015433 0.000014198 19 1 0.000032296 -0.000010578 -0.000002374 20 1 0.000001867 0.000009302 0.000026201 21 1 -0.000011540 0.000021966 -0.000027348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231553 RMS 0.000071219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132096 RMS 0.000034555 Search for a local minimum. Step number 11 out of a maximum of 126 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 DE= -1.07D-05 DEPred=-1.00D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 4.2863D+00 7.5976D-02 Trust test= 1.07D+00 RLast= 2.53D-02 DXMaxT set to 2.55D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00325 0.00631 0.00662 0.01694 0.02279 Eigenvalues --- 0.02460 0.02825 0.03607 0.03830 0.04127 Eigenvalues --- 0.04556 0.04618 0.04782 0.04992 0.05080 Eigenvalues --- 0.05510 0.05905 0.06492 0.07110 0.07214 Eigenvalues --- 0.07487 0.07782 0.07896 0.08086 0.08398 Eigenvalues --- 0.08923 0.09148 0.09348 0.09438 0.11599 Eigenvalues --- 0.13341 0.15244 0.17351 0.18671 0.23373 Eigenvalues --- 0.24483 0.24736 0.24827 0.26620 0.27026 Eigenvalues --- 0.27835 0.30192 0.31738 0.33707 0.34013 Eigenvalues --- 0.34023 0.34052 0.34064 0.34083 0.34185 Eigenvalues --- 0.34190 0.34225 0.34270 0.34397 0.36161 Eigenvalues --- 0.44905 0.73069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.99089573D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85021 0.26314 -0.05891 -0.09309 0.03865 Iteration 1 RMS(Cart)= 0.00057231 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89229 -0.00013 0.00002 -0.00041 -0.00040 2.89190 R2 2.96472 0.00003 -0.00010 0.00030 0.00020 2.96492 R3 2.06176 -0.00001 0.00000 -0.00002 -0.00001 2.06175 R4 2.05872 0.00001 0.00004 -0.00001 0.00003 2.05875 R5 2.81500 0.00012 0.00022 0.00007 0.00029 2.81529 R6 2.54398 0.00011 0.00028 -0.00013 0.00014 2.54412 R7 2.94440 -0.00008 -0.00016 -0.00020 -0.00035 2.94405 R8 2.06231 0.00000 0.00001 -0.00003 -0.00002 2.06229 R9 2.06374 -0.00001 -0.00005 0.00003 -0.00002 2.06372 R10 2.89771 0.00009 0.00004 0.00018 0.00022 2.89793 R11 2.06697 0.00000 -0.00002 0.00003 0.00001 2.06698 R12 2.06797 0.00001 0.00000 0.00004 0.00003 2.06800 R13 2.93774 -0.00006 0.00000 -0.00011 -0.00011 2.93763 R14 3.00922 -0.00006 -0.00009 -0.00004 -0.00012 3.00910 R15 2.06489 -0.00001 -0.00002 0.00000 -0.00001 2.06488 R16 2.06723 0.00000 0.00002 -0.00001 0.00001 2.06723 R17 2.07199 -0.00001 -0.00004 0.00001 -0.00003 2.07196 R18 2.81053 0.00004 0.00007 0.00007 0.00013 2.81067 R19 2.06995 0.00000 0.00005 -0.00002 0.00003 2.06997 R20 2.07092 -0.00001 0.00001 -0.00007 -0.00005 2.07087 R21 2.45790 0.00011 0.00021 0.00000 0.00021 2.45811 R22 1.84716 0.00003 0.00016 -0.00009 0.00008 1.84724 A1 1.84464 -0.00004 -0.00006 -0.00037 -0.00043 1.84421 A2 1.83966 -0.00002 -0.00018 0.00007 -0.00011 1.83955 A3 1.91241 0.00005 0.00017 0.00018 0.00036 1.91277 A4 1.98427 0.00001 0.00009 -0.00005 0.00004 1.98431 A5 1.98304 -0.00001 -0.00001 0.00000 -0.00001 1.98302 A6 1.89305 0.00000 -0.00002 0.00017 0.00015 1.89319 A7 1.90625 0.00005 0.00014 0.00036 0.00051 1.90676 A8 1.82521 -0.00001 -0.00030 0.00023 -0.00008 1.82513 A9 1.97404 0.00003 0.00019 0.00037 0.00056 1.97460 A10 1.92982 -0.00007 -0.00010 -0.00024 -0.00034 1.92948 A11 1.85509 0.00005 0.00002 0.00035 0.00037 1.85546 A12 1.87477 0.00005 -0.00017 0.00046 0.00030 1.87506 A13 1.96950 -0.00001 0.00015 -0.00032 -0.00016 1.96934 A14 1.95851 -0.00001 0.00005 -0.00011 -0.00007 1.95845 A15 1.87045 -0.00001 0.00002 -0.00007 -0.00004 1.87041 A16 1.85062 0.00003 0.00010 -0.00011 -0.00001 1.85060 A17 1.93873 -0.00003 -0.00014 0.00002 -0.00012 1.93861 A18 1.92598 0.00000 -0.00002 -0.00003 -0.00005 1.92593 A19 1.92273 0.00004 -0.00010 0.00053 0.00043 1.92316 A20 1.95030 -0.00003 0.00008 -0.00023 -0.00015 1.95015 A21 1.87646 0.00000 0.00008 -0.00017 -0.00009 1.87637 A22 1.88523 -0.00002 0.00002 0.00010 0.00011 1.88534 A23 1.84930 0.00004 0.00021 0.00010 0.00030 1.84960 A24 1.96574 -0.00001 0.00009 -0.00043 -0.00034 1.96540 A25 1.93435 0.00002 -0.00004 0.00031 0.00027 1.93462 A26 1.94075 0.00001 0.00003 -0.00005 -0.00003 1.94072 A27 1.88680 -0.00004 -0.00029 0.00000 -0.00028 1.88652 A28 1.91349 0.00002 0.00009 -0.00004 0.00005 1.91354 A29 1.92044 -0.00003 -0.00002 -0.00021 -0.00023 1.92021 A30 1.92619 0.00000 -0.00006 0.00001 -0.00005 1.92614 A31 1.90530 0.00000 0.00004 -0.00013 -0.00008 1.90521 A32 1.93391 0.00000 -0.00009 0.00032 0.00023 1.93414 A33 1.86392 0.00001 0.00003 0.00004 0.00007 1.86400 A34 1.74692 -0.00004 -0.00012 -0.00027 -0.00041 1.74650 A35 1.99686 0.00003 -0.00005 0.00007 0.00002 1.99688 A36 1.90847 0.00000 0.00019 -0.00006 0.00014 1.90861 A37 1.93572 -0.00001 -0.00023 0.00011 -0.00012 1.93560 A38 1.99520 0.00002 0.00042 -0.00031 0.00012 1.99532 A39 1.88146 0.00000 -0.00018 0.00040 0.00022 1.88168 A40 2.04462 -0.00002 0.00007 -0.00017 -0.00010 2.04452 A41 2.02483 0.00008 0.00024 0.00016 0.00045 2.02528 A42 2.15808 -0.00004 0.00005 -0.00011 -0.00002 2.15806 A43 1.96399 0.00002 0.00024 -0.00030 -0.00006 1.96393 D1 -1.23106 -0.00003 0.00019 -0.00009 0.00010 -1.23096 D2 0.88664 0.00003 0.00033 0.00066 0.00098 0.88762 D3 0.87525 -0.00004 0.00018 -0.00029 -0.00011 0.87514 D4 2.99296 0.00002 0.00032 0.00046 0.00077 2.99372 D5 2.90903 -0.00002 0.00014 0.00004 0.00018 2.90921 D6 -1.25645 0.00004 0.00028 0.00079 0.00105 -1.25540 D7 0.26751 -0.00002 -0.00036 -0.00054 -0.00091 0.26661 D8 2.36318 -0.00003 -0.00026 -0.00086 -0.00112 2.36206 D9 -1.86739 -0.00004 -0.00027 -0.00093 -0.00120 -1.86859 D10 -1.74175 0.00002 -0.00016 -0.00038 -0.00053 -1.74228 D11 0.35392 0.00001 -0.00006 -0.00069 -0.00075 0.35317 D12 2.40653 0.00000 -0.00007 -0.00076 -0.00082 2.40571 D13 2.36494 0.00000 -0.00019 -0.00056 -0.00076 2.36418 D14 -1.82258 0.00000 -0.00009 -0.00088 -0.00097 -1.82355 D15 0.23003 -0.00001 -0.00010 -0.00095 -0.00105 0.22899 D16 0.93705 0.00003 0.00018 0.00069 0.00087 0.93793 D17 -1.20616 0.00005 0.00004 0.00100 0.00104 -1.20512 D18 3.07942 0.00001 0.00007 0.00070 0.00077 3.08019 D19 -1.08768 -0.00001 0.00034 -0.00004 0.00031 -1.08737 D20 3.05230 0.00001 0.00020 0.00027 0.00047 3.05277 D21 1.05469 -0.00003 0.00024 -0.00003 0.00021 1.05490 D22 -1.49957 -0.00007 -0.00022 -0.00047 -0.00069 -1.50027 D23 1.30326 -0.00004 0.00113 -0.00085 0.00028 1.30353 D24 0.57273 0.00000 -0.00014 0.00030 0.00017 0.57290 D25 -2.90762 0.00004 0.00122 -0.00008 0.00114 -2.90648 D26 0.26916 0.00002 -0.00025 -0.00041 -0.00065 0.26851 D27 -1.81966 -0.00002 -0.00011 -0.00099 -0.00110 -1.82075 D28 2.38411 0.00000 -0.00010 -0.00077 -0.00087 2.38324 D29 2.34423 0.00004 -0.00018 -0.00035 -0.00052 2.34370 D30 0.25541 0.00000 -0.00004 -0.00092 -0.00097 0.25444 D31 -1.82400 0.00002 -0.00004 -0.00070 -0.00074 -1.82474 D32 -1.82361 0.00001 0.00000 -0.00076 -0.00075 -1.82436 D33 2.37076 -0.00003 0.00014 -0.00133 -0.00119 2.36957 D34 0.29135 -0.00001 0.00014 -0.00111 -0.00097 0.29038 D35 -1.20569 -0.00001 0.00014 0.00003 0.00018 -1.20551 D36 0.86794 0.00002 0.00021 0.00049 0.00070 0.86865 D37 2.92733 0.00000 0.00004 0.00032 0.00036 2.92769 D38 0.89357 -0.00001 -0.00002 0.00028 0.00026 0.89383 D39 2.96720 0.00002 0.00004 0.00074 0.00078 2.96799 D40 -1.25660 -0.00001 -0.00012 0.00057 0.00044 -1.25615 D41 2.97829 -0.00001 0.00007 0.00027 0.00033 2.97862 D42 -1.23127 0.00002 0.00013 0.00073 0.00086 -1.23041 D43 0.82812 0.00000 -0.00004 0.00056 0.00052 0.82864 D44 0.90355 0.00000 0.00019 0.00049 0.00068 0.90423 D45 -1.20133 0.00003 0.00013 0.00085 0.00098 -1.20035 D46 3.03386 0.00002 0.00012 0.00069 0.00081 3.03466 D47 -1.11511 -0.00004 -0.00004 0.00015 0.00011 -1.11500 D48 3.06319 -0.00002 -0.00010 0.00051 0.00041 3.06360 D49 1.01519 -0.00003 -0.00011 0.00035 0.00023 1.01542 D50 3.06884 -0.00002 0.00033 -0.00003 0.00031 3.06914 D51 0.96396 0.00001 0.00027 0.00033 0.00061 0.96456 D52 -1.08405 -0.00001 0.00026 0.00017 0.00043 -1.08362 D53 -1.35435 -0.00002 0.00004 -0.00024 -0.00019 -1.35454 D54 2.85870 0.00000 0.00043 -0.00024 0.00019 2.85889 D55 0.74671 -0.00002 0.00055 -0.00075 -0.00021 0.74650 D56 0.68653 -0.00001 0.00015 0.00009 0.00025 0.68677 D57 -1.38361 0.00001 0.00054 0.00009 0.00063 -1.38298 D58 2.78759 -0.00001 0.00066 -0.00042 0.00023 2.78782 D59 2.81759 -0.00001 -0.00003 0.00022 0.00019 2.81778 D60 0.74746 0.00001 0.00036 0.00022 0.00057 0.74803 D61 -1.36453 -0.00001 0.00048 -0.00030 0.00018 -1.36435 D62 0.58543 0.00001 -0.00005 -0.00017 -0.00023 0.58520 D63 -2.18922 -0.00005 -0.00156 0.00018 -0.00138 -2.19060 D64 2.70000 0.00002 -0.00029 -0.00019 -0.00049 2.69951 D65 -0.07466 -0.00004 -0.00180 0.00016 -0.00164 -0.07629 D66 -1.45176 0.00003 -0.00039 0.00019 -0.00020 -1.45196 D67 2.05677 -0.00003 -0.00189 0.00054 -0.00135 2.05542 D68 -2.99952 -0.00001 -0.00071 0.00062 -0.00008 -2.99959 D69 -0.22108 0.00003 0.00076 0.00021 0.00095 -0.22013 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001738 0.001800 YES RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-6.148754D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5305 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5689 -DE/DX = 0.0 ! ! R3 R(1,20) 1.091 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4896 -DE/DX = 0.0001 ! ! R6 R(2,10) 1.3462 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5581 -DE/DX = -0.0001 ! ! R8 R(3,18) 1.0913 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0921 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5334 -DE/DX = 0.0001 ! ! R11 R(4,16) 1.0938 -DE/DX = 0.0 ! ! R12 R(4,17) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5546 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.5924 -DE/DX = -0.0001 ! ! R15 R(5,15) 1.0927 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0964 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4873 -DE/DX = 0.0 ! ! R19 R(9,13) 1.0954 -DE/DX = 0.0 ! ! R20 R(9,14) 1.0959 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3007 -DE/DX = 0.0001 ! ! R22 R(11,12) 0.9775 -DE/DX = 0.0 ! ! A1 A(2,1,6) 105.6899 -DE/DX = 0.0 ! ! A2 A(2,1,20) 105.4045 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.573 -DE/DX = 0.0 ! ! A4 A(6,1,20) 113.6901 -DE/DX = 0.0 ! ! A5 A(6,1,21) 113.6196 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.4636 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.2203 -DE/DX = 0.0001 ! ! A8 A(1,2,10) 104.5766 -DE/DX = 0.0 ! ! A9 A(3,2,10) 113.1041 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.5704 -DE/DX = -0.0001 ! ! A11 A(2,3,18) 106.2887 -DE/DX = 0.0001 ! ! A12 A(2,3,19) 107.4163 -DE/DX = 0.0001 ! ! A13 A(4,3,18) 112.8441 -DE/DX = 0.0 ! ! A14 A(4,3,19) 112.2146 -DE/DX = 0.0 ! ! A15 A(18,3,19) 107.1689 -DE/DX = 0.0 ! ! A16 A(3,4,5) 106.0325 -DE/DX = 0.0 ! ! A17 A(3,4,16) 111.0812 -DE/DX = 0.0 ! ! A18 A(3,4,17) 110.3505 -DE/DX = 0.0 ! ! A19 A(5,4,16) 110.1642 -DE/DX = 0.0 ! ! A20 A(5,4,17) 111.7439 -DE/DX = 0.0 ! ! A21 A(16,4,17) 107.5135 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.0156 -DE/DX = 0.0 ! ! A23 A(4,5,9) 105.9572 -DE/DX = 0.0 ! ! A24 A(4,5,15) 112.6289 -DE/DX = 0.0 ! ! A25 A(6,5,9) 110.8303 -DE/DX = 0.0 ! ! A26 A(6,5,15) 111.197 -DE/DX = 0.0 ! ! A27 A(9,5,15) 108.1059 -DE/DX = 0.0 ! ! A28 A(1,6,5) 109.6348 -DE/DX = 0.0 ! ! A29 A(1,6,7) 110.0331 -DE/DX = 0.0 ! ! A30 A(1,6,8) 110.3625 -DE/DX = 0.0 ! ! A31 A(5,6,7) 109.1654 -DE/DX = 0.0 ! ! A32 A(5,6,8) 110.8049 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.795 -DE/DX = 0.0 ! ! A34 A(5,9,10) 100.0909 -DE/DX = 0.0 ! ! A35 A(5,9,13) 114.4119 -DE/DX = 0.0 ! ! A36 A(5,9,14) 109.3471 -DE/DX = 0.0 ! ! A37 A(10,9,13) 110.9084 -DE/DX = 0.0 ! ! A38 A(10,9,14) 114.3164 -DE/DX = 0.0 ! ! A39 A(13,9,14) 107.7998 -DE/DX = 0.0 ! ! A40 A(2,10,9) 117.1484 -DE/DX = 0.0 ! ! A41 A(2,10,11) 116.0139 -DE/DX = 0.0001 ! ! A42 A(9,10,11) 123.6489 -DE/DX = 0.0 ! ! A43 A(10,11,12) 112.5285 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -70.5346 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 50.8008 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 50.1484 -DE/DX = 0.0 ! ! D4 D(20,1,2,10) 171.4838 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 166.6751 -DE/DX = 0.0 ! ! D6 D(21,1,2,10) -71.9894 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 15.3275 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 135.4002 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -106.9938 -DE/DX = 0.0 ! ! D10 D(20,1,6,5) -99.7947 -DE/DX = 0.0 ! ! D11 D(20,1,6,7) 20.278 -DE/DX = 0.0 ! ! D12 D(20,1,6,8) 137.884 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) 135.5013 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) -104.426 -DE/DX = 0.0 ! ! D15 D(21,1,6,8) 13.18 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 53.6892 -DE/DX = 0.0 ! ! D17 D(1,2,3,18) -69.1077 -DE/DX = 0.0 ! ! D18 D(1,2,3,19) 176.4377 -DE/DX = 0.0 ! ! D19 D(10,2,3,4) -62.3194 -DE/DX = 0.0 ! ! D20 D(10,2,3,18) 174.8837 -DE/DX = 0.0 ! ! D21 D(10,2,3,19) 60.4291 -DE/DX = 0.0 ! ! D22 D(1,2,10,9) -85.9192 -DE/DX = -0.0001 ! ! D23 D(1,2,10,11) 74.6712 -DE/DX = 0.0 ! ! D24 D(3,2,10,9) 32.8152 -DE/DX = 0.0 ! ! D25 D(3,2,10,11) -166.5944 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 15.4218 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -104.2586 -DE/DX = 0.0 ! ! D28 D(2,3,4,17) 136.5997 -DE/DX = 0.0 ! ! D29 D(18,3,4,5) 134.3145 -DE/DX = 0.0 ! ! D30 D(18,3,4,16) 14.634 -DE/DX = 0.0 ! ! D31 D(18,3,4,17) -104.5077 -DE/DX = 0.0 ! ! D32 D(19,3,4,5) -104.4849 -DE/DX = 0.0 ! ! D33 D(19,3,4,16) 135.8346 -DE/DX = 0.0 ! ! D34 D(19,3,4,17) 16.6929 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -69.0811 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) 49.7294 -DE/DX = 0.0 ! ! D37 D(3,4,5,15) 167.7235 -DE/DX = 0.0 ! ! D38 D(16,4,5,6) 51.1977 -DE/DX = 0.0 ! ! D39 D(16,4,5,9) 170.0081 -DE/DX = 0.0 ! ! D40 D(16,4,5,15) -71.9978 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) 170.6432 -DE/DX = 0.0 ! ! D42 D(17,4,5,9) -70.5463 -DE/DX = 0.0 ! ! D43 D(17,4,5,15) 47.4478 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 51.7698 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) -68.8309 -DE/DX = 0.0 ! ! D46 D(4,5,6,8) 173.8272 -DE/DX = 0.0 ! ! D47 D(9,5,6,1) -63.8912 -DE/DX = 0.0 ! ! D48 D(9,5,6,7) 175.508 -DE/DX = 0.0 ! ! D49 D(9,5,6,8) 58.1661 -DE/DX = 0.0 ! ! D50 D(15,5,6,1) 175.8313 -DE/DX = 0.0 ! ! D51 D(15,5,6,7) 55.2306 -DE/DX = 0.0 ! ! D52 D(15,5,6,8) -62.1114 -DE/DX = 0.0 ! ! D53 D(4,5,9,10) -77.5985 -DE/DX = 0.0 ! ! D54 D(4,5,9,13) 163.7916 -DE/DX = 0.0 ! ! D55 D(4,5,9,14) 42.7835 -DE/DX = 0.0 ! ! D56 D(6,5,9,10) 39.335 -DE/DX = 0.0 ! ! D57 D(6,5,9,13) -79.2748 -DE/DX = 0.0 ! ! D58 D(6,5,9,14) 159.7171 -DE/DX = 0.0 ! ! D59 D(15,5,9,10) 161.4362 -DE/DX = 0.0 ! ! D60 D(15,5,9,13) 42.8263 -DE/DX = 0.0 ! ! D61 D(15,5,9,14) -78.1818 -DE/DX = 0.0 ! ! D62 D(5,9,10,2) 33.5427 -DE/DX = 0.0 ! ! D63 D(5,9,10,11) -125.4331 -DE/DX = 0.0 ! ! D64 D(13,9,10,2) 154.6983 -DE/DX = 0.0 ! ! D65 D(13,9,10,11) -4.2774 -DE/DX = 0.0 ! ! D66 D(14,9,10,2) -83.1797 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 117.8445 -DE/DX = 0.0 ! ! D68 D(2,10,11,12) -171.8597 -DE/DX = 0.0 ! ! D69 D(9,10,11,12) -12.667 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009647 -0.075604 0.114986 2 7 0 0.097549 0.042506 1.637188 3 6 0 1.534816 0.047486 2.028661 4 6 0 2.310630 1.151400 1.249436 5 6 0 1.244234 2.080878 0.657668 6 6 0 0.488214 1.299334 -0.453348 7 1 0 1.162950 1.133364 -1.298254 8 1 0 -0.357905 1.883829 -0.833676 9 6 0 0.265409 2.445374 1.859671 10 6 0 -0.534529 1.193700 1.933039 11 8 0 -1.833345 1.163744 1.870486 12 1 0 -2.233579 2.050066 1.969004 13 1 0 -0.379236 3.310853 1.672018 14 1 0 0.856525 2.656449 2.758001 15 1 0 1.665995 3.011027 0.269186 16 1 0 2.917082 0.716161 0.449958 17 1 0 2.987613 1.687338 1.921748 18 1 0 1.910524 -0.957048 1.826795 19 1 0 1.578666 0.196894 3.109587 20 1 0 0.627814 -0.918591 -0.155897 21 1 0 -1.035684 -0.316237 -0.161052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.530535 0.000000 3 C 2.462248 1.489635 0.000000 4 C 2.859405 2.505539 1.558109 0.000000 5 C 2.552868 2.535608 2.469563 1.533402 0.000000 6 C 1.568861 2.470340 2.970331 2.498511 1.554585 7 H 2.198598 3.307850 3.519343 2.794319 2.174861 8 H 2.204682 3.114976 3.891981 3.463652 2.197676 9 C 3.078134 2.418978 2.718422 2.495934 1.592409 10 C 2.278585 1.346217 2.367517 2.926437 2.361706 11 O 2.818446 2.244984 3.551839 4.190273 3.432718 12 H 3.591897 3.094278 4.267866 4.687773 3.716952 13 H 3.745535 3.303124 3.800046 3.475226 2.275389 14 H 3.898704 2.943632 2.792616 2.579799 2.212012 15 H 3.515514 3.625406 3.448990 2.198785 1.092692 16 H 3.050384 3.132586 2.202292 1.093792 2.168875 17 H 3.918663 3.337502 2.193437 1.094322 2.189097 18 H 2.719244 2.078927 1.091327 2.222381 3.322619 19 H 3.400680 2.094159 1.092083 2.215178 3.110168 20 H 1.091036 2.102389 2.555044 3.015243 3.168387 21 H 1.089428 2.155592 3.396263 3.916791 3.408003 6 7 8 9 10 6 C 0.000000 7 H 1.093930 0.000000 8 H 1.096449 1.758418 0.000000 9 C 2.590967 3.535455 2.820987 0.000000 10 C 2.598462 3.650525 2.856954 1.487270 0.000000 11 O 3.287587 4.361149 3.163532 2.459159 1.300666 12 H 3.720154 4.801221 3.376507 2.532422 1.903004 13 H 3.052189 3.992783 2.883635 1.095369 2.138828 14 H 3.505735 4.343604 3.869357 1.095886 2.180649 15 H 2.199799 2.497107 2.565745 2.193455 3.303542 16 H 2.656211 2.511431 3.706306 3.465377 3.786977 17 H 3.469672 3.742285 4.338601 2.826458 3.556584 18 H 3.509028 3.833356 4.504937 3.779413 3.258111 19 H 3.885739 4.525357 4.705887 2.888355 2.616005 20 H 2.242132 2.408707 3.047061 3.938288 3.190058 21 H 2.240038 2.868547 2.398353 3.660964 2.629882 11 12 13 14 15 11 O 0.000000 12 H 0.977476 0.000000 13 H 2.600750 2.261940 0.000000 14 H 3.201758 3.246376 1.770510 0.000000 15 H 4.268722 4.361135 2.498160 2.641054 0.000000 16 H 4.978433 5.533183 4.369390 3.652078 2.619982 17 H 4.849579 5.233989 3.746176 2.485967 2.495954 18 H 4.303048 5.122162 4.845816 3.877553 4.269842 19 H 3.756593 4.389577 3.949268 2.587375 3.999355 20 H 3.807840 4.638501 4.716314 4.617794 4.086613 21 H 2.636997 3.401687 4.116655 4.575826 4.307534 16 17 18 19 20 16 H 0.000000 17 H 1.764745 0.000000 18 H 2.389240 2.856906 0.000000 19 H 3.022354 2.370129 1.757062 0.000000 20 H 2.877538 4.083641 2.361756 3.579359 0.000000 21 H 4.130804 4.953714 3.611415 4.218436 1.769204 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085457 -1.574458 -0.352348 2 7 0 -0.317834 -0.680287 0.867897 3 6 0 0.997099 -0.226641 1.400971 4 6 0 1.843096 0.441078 0.275740 5 6 0 0.866791 0.737119 -0.869035 6 6 0 0.425255 -0.619200 -1.487239 7 1 0 1.276379 -1.072467 -2.003784 8 1 0 -0.357860 -0.467732 -2.239561 9 6 0 -0.371514 1.486835 -0.205489 10 6 0 -1.078294 0.330578 0.407297 11 8 0 -2.327605 0.047645 0.181683 12 1 0 -2.801045 0.775050 -0.267979 13 1 0 -1.019769 2.008296 -0.918004 14 1 0 -0.004526 2.225413 0.516168 15 1 0 1.295892 1.396083 -1.627728 16 1 0 2.636871 -0.227770 -0.069144 17 1 0 2.319611 1.353072 0.648220 18 1 0 1.477276 -1.110596 1.824114 19 1 0 0.796046 0.457924 2.227768 20 1 0 0.653161 -2.311981 -0.034756 21 1 0 -1.008213 -2.096307 -0.603443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5100858 1.7211781 1.6775481 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.42889 -14.55167 -10.53192 -10.40214 -10.39886 Alpha occ. eigenvalues -- -10.38806 -10.37996 -10.35691 -10.34985 -1.32539 Alpha occ. eigenvalues -- -1.16039 -0.99130 -0.94846 -0.93076 -0.85849 Alpha occ. eigenvalues -- -0.81348 -0.79917 -0.75074 -0.70688 -0.68632 Alpha occ. eigenvalues -- -0.67594 -0.65748 -0.61701 -0.60063 -0.59164 Alpha occ. eigenvalues -- -0.58932 -0.57419 -0.55944 -0.55084 -0.53045 Alpha occ. eigenvalues -- -0.52745 -0.49686 -0.48669 -0.43872 Alpha virt. eigenvalues -- -0.25735 -0.13010 -0.08335 -0.06059 -0.05065 Alpha virt. eigenvalues -- -0.03864 -0.02971 -0.01001 -0.00551 -0.00234 Alpha virt. eigenvalues -- 0.00757 0.01750 0.02149 0.03399 0.04307 Alpha virt. eigenvalues -- 0.04559 0.07112 0.08509 0.09333 0.11513 Alpha virt. eigenvalues -- 0.14635 0.16821 0.18952 0.31265 0.33465 Alpha virt. eigenvalues -- 0.35592 0.36792 0.37315 0.37846 0.40513 Alpha virt. eigenvalues -- 0.41448 0.44235 0.45527 0.46858 0.47444 Alpha virt. eigenvalues -- 0.47795 0.51168 0.53065 0.54570 0.57402 Alpha virt. eigenvalues -- 0.58693 0.61322 0.63761 0.65130 0.66623 Alpha virt. eigenvalues -- 0.67761 0.69228 0.69975 0.71741 0.72915 Alpha virt. eigenvalues -- 0.74542 0.75381 0.76349 0.77598 0.77975 Alpha virt. eigenvalues -- 0.78857 0.80527 0.82356 0.85392 0.90674 Alpha virt. eigenvalues -- 0.92536 0.98083 1.01897 1.10860 1.14967 Alpha virt. eigenvalues -- 1.16921 1.18873 1.21364 1.30173 1.36924 Alpha virt. eigenvalues -- 1.44728 1.45842 1.48635 1.50270 1.51676 Alpha virt. eigenvalues -- 1.53186 1.57426 1.57693 1.62926 1.65045 Alpha virt. eigenvalues -- 1.66443 1.70886 1.72010 1.73549 1.75332 Alpha virt. eigenvalues -- 1.78432 1.81743 1.85441 1.86410 1.91696 Alpha virt. eigenvalues -- 1.92978 1.94962 1.95749 2.00776 2.05551 Alpha virt. eigenvalues -- 2.08484 2.14376 2.18452 2.21595 2.22211 Alpha virt. eigenvalues -- 2.23285 2.25829 2.27899 2.29835 2.32476 Alpha virt. eigenvalues -- 2.34618 2.34715 2.47804 2.48844 2.49470 Alpha virt. eigenvalues -- 2.52106 2.57111 2.59759 2.68477 2.78909 Alpha virt. eigenvalues -- 2.84135 3.83501 3.94378 4.06881 4.12685 Alpha virt. eigenvalues -- 4.19102 4.24711 4.36878 4.40880 4.63362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.047794 0.253714 -0.040248 -0.004824 -0.046692 0.327959 2 N 0.253714 6.854942 0.278708 -0.051795 -0.008583 -0.067655 3 C -0.040248 0.278708 5.047378 0.312106 -0.047271 -0.017215 4 C -0.004824 -0.051795 0.312106 5.130323 0.356163 -0.045365 5 C -0.046692 -0.008583 -0.047271 0.356163 5.044120 0.364115 6 C 0.327959 -0.067655 -0.017215 -0.045365 0.364115 5.168376 7 H -0.027567 0.003291 -0.000070 -0.004406 -0.023756 0.374656 8 H -0.034789 0.000595 0.000250 0.004941 -0.038396 0.374648 9 C -0.011885 -0.100863 -0.012511 -0.033951 0.304433 -0.044290 10 C -0.033581 0.390538 -0.044806 -0.027621 -0.032310 -0.021936 11 O -0.007818 -0.071420 0.002367 -0.000086 -0.001110 0.001065 12 H -0.000281 0.005615 -0.000204 0.000062 -0.000050 0.000333 13 H -0.000426 0.004253 0.000475 0.003757 -0.024168 -0.000362 14 H 0.000292 0.001180 -0.001203 -0.005711 -0.027734 0.003848 15 H 0.004396 0.001002 0.004785 -0.028378 0.383049 -0.030598 16 H -0.000012 0.001045 -0.029939 0.380285 -0.037029 -0.004564 17 H -0.000152 0.003106 -0.029803 0.374716 -0.027775 0.004382 18 H -0.005635 -0.031682 0.388381 -0.032371 0.003536 -0.000173 19 H 0.003956 -0.036085 0.383879 -0.032033 -0.001147 0.000107 20 H 0.380111 -0.035215 -0.001244 -0.000661 -0.000285 -0.032550 21 H 0.381315 -0.029331 0.003496 -0.000257 0.002989 -0.033141 7 8 9 10 11 12 1 C -0.027567 -0.034789 -0.011885 -0.033581 -0.007818 -0.000281 2 N 0.003291 0.000595 -0.100863 0.390538 -0.071420 0.005615 3 C -0.000070 0.000250 -0.012511 -0.044806 0.002367 -0.000204 4 C -0.004406 0.004941 -0.033951 -0.027621 -0.000086 0.000062 5 C -0.023756 -0.038396 0.304433 -0.032310 -0.001110 -0.000050 6 C 0.374656 0.374648 -0.044290 -0.021936 0.001065 0.000333 7 H 0.489647 -0.024921 0.003856 0.000895 0.000002 -0.000007 8 H -0.024921 0.538970 -0.002691 0.001390 0.000295 0.000121 9 C 0.003856 -0.002691 5.313293 0.346596 -0.060736 -0.001725 10 C 0.000895 0.001390 0.346596 4.551965 0.347293 -0.016945 11 O 0.000002 0.000295 -0.060736 0.347293 8.022009 0.240417 12 H -0.000007 0.000121 -0.001725 -0.016945 0.240417 0.297135 13 H -0.000071 0.001896 0.357960 -0.028772 -0.003124 0.005722 14 H -0.000079 0.000027 0.351885 -0.017758 0.001970 0.000028 15 H -0.001962 -0.001210 -0.033354 0.003923 -0.000046 -0.000022 16 H 0.003993 0.000108 0.004780 0.000729 0.000005 -0.000001 17 H 0.000017 -0.000151 -0.005128 0.000817 0.000003 -0.000002 18 H -0.000041 0.000007 -0.000311 0.004579 -0.000074 0.000005 19 H 0.000003 0.000017 0.001332 -0.003179 0.000091 -0.000005 20 H -0.004652 0.003411 -0.000218 0.005442 0.000242 0.000009 21 H 0.002034 -0.006137 0.000050 -0.002789 0.003334 -0.000207 13 14 15 16 17 18 1 C -0.000426 0.000292 0.004396 -0.000012 -0.000152 -0.005635 2 N 0.004253 0.001180 0.001002 0.001045 0.003106 -0.031682 3 C 0.000475 -0.001203 0.004785 -0.029939 -0.029803 0.388381 4 C 0.003757 -0.005711 -0.028378 0.380285 0.374716 -0.032371 5 C -0.024168 -0.027734 0.383049 -0.037029 -0.027775 0.003536 6 C -0.000362 0.003848 -0.030598 -0.004564 0.004382 -0.000173 7 H -0.000071 -0.000079 -0.001962 0.003993 0.000017 -0.000041 8 H 0.001896 0.000027 -0.001210 0.000108 -0.000151 0.000007 9 C 0.357960 0.351885 -0.033354 0.004780 -0.005128 -0.000311 10 C -0.028772 -0.017758 0.003923 0.000729 0.000817 0.004579 11 O -0.003124 0.001970 -0.000046 0.000005 0.000003 -0.000074 12 H 0.005722 0.000028 -0.000022 -0.000001 -0.000002 0.000005 13 H 0.498021 -0.018874 -0.002415 -0.000119 -0.000001 0.000000 14 H -0.018874 0.463503 -0.001547 0.000198 0.004221 0.000057 15 H -0.002415 -0.001547 0.498703 -0.001184 -0.002605 -0.000077 16 H -0.000119 0.000198 -0.001184 0.516268 -0.025396 -0.006308 17 H -0.000001 0.004221 -0.002605 -0.025396 0.514357 0.002329 18 H 0.000000 0.000057 -0.000077 -0.006308 0.002329 0.475467 19 H -0.000023 0.001241 -0.000094 0.003216 -0.006670 -0.023853 20 H 0.000018 0.000015 -0.000105 0.000286 0.000001 0.004666 21 H 0.000011 0.000000 -0.000047 -0.000019 0.000006 0.000085 19 20 21 1 C 0.003956 0.380111 0.381315 2 N -0.036085 -0.035215 -0.029331 3 C 0.383879 -0.001244 0.003496 4 C -0.032033 -0.000661 -0.000257 5 C -0.001147 -0.000285 0.002989 6 C 0.000107 -0.032550 -0.033141 7 H 0.000003 -0.004652 0.002034 8 H 0.000017 0.003411 -0.006137 9 C 0.001332 -0.000218 0.000050 10 C -0.003179 0.005442 -0.002789 11 O 0.000091 0.000242 0.003334 12 H -0.000005 0.000009 -0.000207 13 H -0.000023 0.000018 0.000011 14 H 0.001241 0.000015 0.000000 15 H -0.000094 -0.000105 -0.000047 16 H 0.003216 0.000286 -0.000019 17 H -0.006670 0.000001 0.000006 18 H -0.023853 0.004666 0.000085 19 H 0.503820 0.000240 -0.000178 20 H 0.000240 0.483072 -0.021430 21 H -0.000178 -0.021430 0.469851 Mulliken charges: 1 1 C -0.185630 2 N -0.365360 3 C -0.197311 4 C -0.294895 5 C -0.142101 6 C -0.321637 7 H 0.209137 8 H 0.181621 9 C -0.376520 10 C 0.575529 11 O -0.474678 12 H 0.470002 13 H 0.206241 14 H 0.244442 15 H 0.207786 16 H 0.193657 17 H 0.193728 18 H 0.221414 19 H 0.205364 20 H 0.218847 21 H 0.230364 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263581 2 N -0.365360 3 C 0.229467 4 C 0.092490 5 C 0.065686 6 C 0.069120 9 C 0.074163 10 C 0.575529 11 O -0.004676 Electronic spatial extent (au): = 942.5320 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2181 Y= 2.1317 Z= -0.9844 Tot= 2.6452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0710 YY= -42.5067 ZZ= -47.2771 XY= -5.8048 XZ= 3.6084 YZ= 1.0481 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5473 YY= 0.1116 ZZ= -4.6588 XY= -5.8048 XZ= 3.6084 YZ= 1.0481 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.1373 YYY= 0.7801 ZZZ= 0.9631 XYY= -4.5419 XXY= 13.0064 XXZ= -5.9914 XZZ= 1.5686 YZZ= 2.3533 YYZ= -2.1469 XYZ= -0.1957 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.6126 YYYY= -305.6447 ZZZZ= -303.3854 XXXY= -41.8790 XXXZ= 18.7547 YYYX= -6.9776 YYYZ= 1.1363 ZZZX= 4.0309 ZZZY= 1.7998 XXYY= -122.5376 XXZZ= -130.7033 YYZZ= -103.1476 XXYZ= -3.6681 YYXZ= 5.9862 ZZXY= -4.7060 N-N= 5.024209617487D+02 E-N=-1.929160473459D+03 KE= 3.998573331488D+02 B after Tr= -0.104609 0.021454 0.037268 Rot= 0.999885 0.002220 -0.013618 0.006215 Ang= 1.73 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 C,5,B8,6,A7,1,D6,0 C,2,B9,1,A8,6,D7,0 O,10,B10,2,A9,1,D8,0 H,11,B11,10,A10,2,D9,0 H,9,B12,10,A11,2,D10,0 H,9,B13,10,A12,2,D11,0 H,5,B14,6,A13,1,D12,0 H,4,B15,5,A14,6,D13,0 H,4,B16,5,A15,6,D14,0 H,3,B17,4,A16,5,D15,0 H,3,B18,4,A17,5,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.5305352 B2=1.48963474 B3=1.55810935 B4=1.53340182 B5=1.56886067 B6=1.09392951 B7=1.09644876 B8=1.59240905 B9=1.34621671 B10=1.30066613 B11=0.97747591 B12=1.09536928 B13=1.09588616 B14=1.09269241 B15=1.09379233 B16=1.0943217 B17=1.0913271 B18=1.09208329 B19=1.09103632 B20=1.08942836 A1=109.22027193 A2=110.5703517 A3=106.03252129 A4=105.6899268 A5=110.03311484 A6=110.36246046 A7=110.83032363 A8=104.57656304 A9=116.01394896 A10=112.52850457 A11=110.90839345 A12=114.31643624 A13=111.19697906 A14=110.1641851 A15=111.7438696 A16=112.84406189 A17=112.21464332 A18=105.40451696 A19=109.57295256 D1=53.68922337 D2=15.42184814 D3=-70.53460964 D4=135.4002406 D5=-106.993808 D6=-63.89123485 D7=50.8008424 D8=74.67117227 D9=-171.85971672 D10=154.69834133 D11=-83.17970102 D12=175.83129676 D13=51.19766033 D14=170.64320281 D15=134.31446264 D16=-104.48493418 D17=50.14835155 D18=166.67509935 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C7H12N1O1(1+)\BESSELMAN\26-F eb-2018\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H12ON(+1) O -protonated 2-quinuclidone\\1,1\C,0.035756665,-0.0755830695,0.09881512 59\N,0.1429520891,0.0425264291,1.6210165853\C,1.5802188473,0.047507017 8,2.0124895869\C,2.3560333926,1.1514203519,1.2332644104\C,1.2896369248 ,2.0808989023,0.6414964394\C,0.5336171971,1.2993548483,-0.4695196471\H ,1.2083537186,1.133384215,-1.3144256481\H,-0.3125013563,1.8838498635,- 0.8498469494\C,0.310812522,2.4453951839,1.8434996957\C,-0.4891261043,1 .1937208981,1.9168677174\O,-1.7879417623,1.1637650512,1.8543143575\H,- 2.1881753214,2.0500869326,1.952832288\H,-0.3338324587,3.3108736754,1.6 558466071\H,0.9019281479,2.656470206,2.7418293323\H,1.7113979817,3.011 0473352,0.25301451\H,2.962485815,0.7161820082,0.433786644\H,3.03301605 51,1.6873589718,1.9055770303\H,1.9559272383,-0.9570268476,1.8106239149 \H,1.6240693842,0.1969151974,3.0934152259\H,0.6732169195,-0.9185699485 ,-0.1720682302\H,-0.9902808327,-0.3162158675,-0.1772230107\\Version=EM 64L-G09RevD.01\State=1-A\HF=-403.664168\RMSD=6.179e-09\RMSF=7.122e-05\ Dipole=-0.3774326,0.9471805,0.2084252\Quadrupole=2.4759438,-0.8996402, -1.5763036,-4.8375047,-0.8426735,3.0533219\PG=C01 [X(C7H12N1O1)]\\@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 25 minutes 6.8 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 10:42:06 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/226492/Gau-14600.chk" --------------------------------------- C7H12ON(+1) O-protonated 2-quinuclidone --------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0096466767,-0.0756037822,0.1149864047 N,0,0.0975487473,0.0425057164,1.6371878641 C,0,1.5348155056,0.0474863051,2.0286608657 C,0,2.3106300509,1.1513996393,1.2494356892 C,0,1.2442335831,2.0808781896,0.6576677182 C,0,0.4882138554,1.2993341356,-0.4533483684 H,0,1.1629503768,1.1333635024,-1.2982543693 H,0,-0.357904698,1.8838291508,-0.8336756706 C,0,0.2654091803,2.4453744712,1.8596709745 C,0,-0.5345294461,1.1937001854,1.9330389961 O,0,-1.8333451041,1.1637443385,1.8704856362 H,0,-2.2335786631,2.0500662199,1.9690035668 H,0,-0.3792358004,3.3108529627,1.6720178858 H,0,0.8565248062,2.6564494933,2.7580006111 H,0,1.66599464,3.0110266226,0.2691857887 H,0,2.9170824732,0.7161612956,0.4499579228 H,0,2.9876127134,1.6873382591,1.921748309 H,0,1.9105238966,-0.9570475602,1.8267951937 H,0,1.5786660425,0.1968944847,3.1095865047 H,0,0.6278135777,-0.9185906612,-0.1558969514 H,0,-1.0356841744,-0.3162365801,-0.161051732 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5305 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5689 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.091 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0894 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4896 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.3462 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5581 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.0921 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5334 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0938 calculate D2E/DX2 analytically ! ! R12 R(4,17) 1.0943 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.5924 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.0927 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0939 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0964 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4873 calculate D2E/DX2 analytically ! ! R19 R(9,13) 1.0954 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.0959 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3007 calculate D2E/DX2 analytically ! ! R22 R(11,12) 0.9775 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 105.6899 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 105.4045 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.573 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 113.6901 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 113.6196 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 108.4636 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.2203 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 104.5766 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 113.1041 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.5704 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 106.2887 calculate D2E/DX2 analytically ! ! A12 A(2,3,19) 107.4163 calculate D2E/DX2 analytically ! ! A13 A(4,3,18) 112.8441 calculate D2E/DX2 analytically ! ! A14 A(4,3,19) 112.2146 calculate D2E/DX2 analytically ! ! A15 A(18,3,19) 107.1689 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 106.0325 calculate D2E/DX2 analytically ! ! A17 A(3,4,16) 111.0812 calculate D2E/DX2 analytically ! ! A18 A(3,4,17) 110.3505 calculate D2E/DX2 analytically ! ! A19 A(5,4,16) 110.1642 calculate D2E/DX2 analytically ! ! A20 A(5,4,17) 111.7439 calculate D2E/DX2 analytically ! ! A21 A(16,4,17) 107.5135 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 108.0156 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 105.9572 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 112.6289 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 110.8303 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 111.197 calculate D2E/DX2 analytically ! ! A27 A(9,5,15) 108.1059 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 109.6348 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 110.0331 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 110.3625 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 109.1654 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 110.8049 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 106.795 calculate D2E/DX2 analytically ! ! A34 A(5,9,10) 100.0909 calculate D2E/DX2 analytically ! ! A35 A(5,9,13) 114.4119 calculate D2E/DX2 analytically ! ! A36 A(5,9,14) 109.3471 calculate D2E/DX2 analytically ! ! A37 A(10,9,13) 110.9084 calculate D2E/DX2 analytically ! ! A38 A(10,9,14) 114.3164 calculate D2E/DX2 analytically ! ! A39 A(13,9,14) 107.7998 calculate D2E/DX2 analytically ! ! A40 A(2,10,9) 117.1484 calculate D2E/DX2 analytically ! ! A41 A(2,10,11) 116.0139 calculate D2E/DX2 analytically ! ! A42 A(9,10,11) 123.6489 calculate D2E/DX2 analytically ! ! A43 A(10,11,12) 112.5285 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -70.5346 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) 50.8008 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 50.1484 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,10) 171.4838 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) 166.6751 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,10) -71.9894 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 15.3275 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 135.4002 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -106.9938 calculate D2E/DX2 analytically ! ! D10 D(20,1,6,5) -99.7947 calculate D2E/DX2 analytically ! ! D11 D(20,1,6,7) 20.278 calculate D2E/DX2 analytically ! ! D12 D(20,1,6,8) 137.884 calculate D2E/DX2 analytically ! ! D13 D(21,1,6,5) 135.5013 calculate D2E/DX2 analytically ! ! D14 D(21,1,6,7) -104.426 calculate D2E/DX2 analytically ! ! D15 D(21,1,6,8) 13.18 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 53.6892 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,18) -69.1077 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,19) 176.4377 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,4) -62.3194 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,18) 174.8837 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,19) 60.4291 calculate D2E/DX2 analytically ! ! D22 D(1,2,10,9) -85.9192 calculate D2E/DX2 analytically ! ! D23 D(1,2,10,11) 74.6712 calculate D2E/DX2 analytically ! ! D24 D(3,2,10,9) 32.8152 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,11) -166.5944 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 15.4218 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -104.2586 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,17) 136.5997 calculate D2E/DX2 analytically ! ! D29 D(18,3,4,5) 134.3145 calculate D2E/DX2 analytically ! ! D30 D(18,3,4,16) 14.634 calculate D2E/DX2 analytically ! ! D31 D(18,3,4,17) -104.5077 calculate D2E/DX2 analytically ! ! D32 D(19,3,4,5) -104.4849 calculate D2E/DX2 analytically ! ! D33 D(19,3,4,16) 135.8346 calculate D2E/DX2 analytically ! ! D34 D(19,3,4,17) 16.6929 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -69.0811 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) 49.7294 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,15) 167.7235 calculate D2E/DX2 analytically ! ! D38 D(16,4,5,6) 51.1977 calculate D2E/DX2 analytically ! ! D39 D(16,4,5,9) 170.0081 calculate D2E/DX2 analytically ! ! D40 D(16,4,5,15) -71.9978 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,6) 170.6432 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,9) -70.5463 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,15) 47.4478 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 51.7698 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,7) -68.8309 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,8) 173.8272 calculate D2E/DX2 analytically ! ! D47 D(9,5,6,1) -63.8912 calculate D2E/DX2 analytically ! ! D48 D(9,5,6,7) 175.508 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,8) 58.1661 calculate D2E/DX2 analytically ! ! D50 D(15,5,6,1) 175.8313 calculate D2E/DX2 analytically ! ! D51 D(15,5,6,7) 55.2306 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,8) -62.1114 calculate D2E/DX2 analytically ! ! D53 D(4,5,9,10) -77.5985 calculate D2E/DX2 analytically ! ! D54 D(4,5,9,13) 163.7916 calculate D2E/DX2 analytically ! ! D55 D(4,5,9,14) 42.7835 calculate D2E/DX2 analytically ! ! D56 D(6,5,9,10) 39.335 calculate D2E/DX2 analytically ! ! D57 D(6,5,9,13) -79.2748 calculate D2E/DX2 analytically ! ! D58 D(6,5,9,14) 159.7171 calculate D2E/DX2 analytically ! ! D59 D(15,5,9,10) 161.4362 calculate D2E/DX2 analytically ! ! D60 D(15,5,9,13) 42.8263 calculate D2E/DX2 analytically ! ! D61 D(15,5,9,14) -78.1818 calculate D2E/DX2 analytically ! ! D62 D(5,9,10,2) 33.5427 calculate D2E/DX2 analytically ! ! D63 D(5,9,10,11) -125.4331 calculate D2E/DX2 analytically ! ! D64 D(13,9,10,2) 154.6983 calculate D2E/DX2 analytically ! ! D65 D(13,9,10,11) -4.2774 calculate D2E/DX2 analytically ! ! D66 D(14,9,10,2) -83.1797 calculate D2E/DX2 analytically ! ! D67 D(14,9,10,11) 117.8445 calculate D2E/DX2 analytically ! ! D68 D(2,10,11,12) -171.8597 calculate D2E/DX2 analytically ! ! D69 D(9,10,11,12) -12.667 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009647 -0.075604 0.114986 2 7 0 0.097549 0.042506 1.637188 3 6 0 1.534816 0.047486 2.028661 4 6 0 2.310630 1.151400 1.249436 5 6 0 1.244234 2.080878 0.657668 6 6 0 0.488214 1.299334 -0.453348 7 1 0 1.162950 1.133364 -1.298254 8 1 0 -0.357905 1.883829 -0.833676 9 6 0 0.265409 2.445374 1.859671 10 6 0 -0.534529 1.193700 1.933039 11 8 0 -1.833345 1.163744 1.870486 12 1 0 -2.233579 2.050066 1.969004 13 1 0 -0.379236 3.310853 1.672018 14 1 0 0.856525 2.656449 2.758001 15 1 0 1.665995 3.011027 0.269186 16 1 0 2.917082 0.716161 0.449958 17 1 0 2.987613 1.687338 1.921748 18 1 0 1.910524 -0.957048 1.826795 19 1 0 1.578666 0.196894 3.109587 20 1 0 0.627814 -0.918591 -0.155897 21 1 0 -1.035684 -0.316237 -0.161052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.530535 0.000000 3 C 2.462248 1.489635 0.000000 4 C 2.859405 2.505539 1.558109 0.000000 5 C 2.552868 2.535608 2.469563 1.533402 0.000000 6 C 1.568861 2.470340 2.970331 2.498511 1.554585 7 H 2.198598 3.307850 3.519343 2.794319 2.174861 8 H 2.204682 3.114976 3.891981 3.463652 2.197676 9 C 3.078134 2.418978 2.718422 2.495934 1.592409 10 C 2.278585 1.346217 2.367517 2.926437 2.361706 11 O 2.818446 2.244984 3.551839 4.190273 3.432718 12 H 3.591897 3.094278 4.267866 4.687773 3.716952 13 H 3.745535 3.303124 3.800046 3.475226 2.275389 14 H 3.898704 2.943632 2.792616 2.579799 2.212012 15 H 3.515514 3.625406 3.448990 2.198785 1.092692 16 H 3.050384 3.132586 2.202292 1.093792 2.168875 17 H 3.918663 3.337502 2.193437 1.094322 2.189097 18 H 2.719244 2.078927 1.091327 2.222381 3.322619 19 H 3.400680 2.094159 1.092083 2.215178 3.110168 20 H 1.091036 2.102389 2.555044 3.015243 3.168387 21 H 1.089428 2.155592 3.396263 3.916791 3.408003 6 7 8 9 10 6 C 0.000000 7 H 1.093930 0.000000 8 H 1.096449 1.758418 0.000000 9 C 2.590967 3.535455 2.820987 0.000000 10 C 2.598462 3.650525 2.856954 1.487270 0.000000 11 O 3.287587 4.361149 3.163532 2.459159 1.300666 12 H 3.720154 4.801221 3.376507 2.532422 1.903004 13 H 3.052189 3.992783 2.883635 1.095369 2.138828 14 H 3.505735 4.343604 3.869357 1.095886 2.180649 15 H 2.199799 2.497107 2.565745 2.193455 3.303542 16 H 2.656211 2.511431 3.706306 3.465377 3.786977 17 H 3.469672 3.742285 4.338601 2.826458 3.556584 18 H 3.509028 3.833356 4.504937 3.779413 3.258111 19 H 3.885739 4.525357 4.705887 2.888355 2.616005 20 H 2.242132 2.408707 3.047061 3.938288 3.190058 21 H 2.240038 2.868547 2.398353 3.660964 2.629882 11 12 13 14 15 11 O 0.000000 12 H 0.977476 0.000000 13 H 2.600750 2.261940 0.000000 14 H 3.201758 3.246376 1.770510 0.000000 15 H 4.268722 4.361135 2.498160 2.641054 0.000000 16 H 4.978433 5.533183 4.369390 3.652078 2.619982 17 H 4.849579 5.233989 3.746176 2.485967 2.495954 18 H 4.303048 5.122162 4.845816 3.877553 4.269842 19 H 3.756593 4.389577 3.949268 2.587375 3.999355 20 H 3.807840 4.638501 4.716314 4.617794 4.086613 21 H 2.636997 3.401687 4.116655 4.575826 4.307534 16 17 18 19 20 16 H 0.000000 17 H 1.764745 0.000000 18 H 2.389240 2.856906 0.000000 19 H 3.022354 2.370129 1.757062 0.000000 20 H 2.877538 4.083641 2.361756 3.579359 0.000000 21 H 4.130804 4.953714 3.611415 4.218436 1.769204 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085457 -1.574458 -0.352348 2 7 0 -0.317834 -0.680287 0.867897 3 6 0 0.997099 -0.226641 1.400971 4 6 0 1.843096 0.441078 0.275740 5 6 0 0.866791 0.737119 -0.869035 6 6 0 0.425255 -0.619200 -1.487239 7 1 0 1.276379 -1.072467 -2.003784 8 1 0 -0.357860 -0.467732 -2.239561 9 6 0 -0.371514 1.486835 -0.205489 10 6 0 -1.078294 0.330578 0.407297 11 8 0 -2.327605 0.047645 0.181683 12 1 0 -2.801045 0.775050 -0.267979 13 1 0 -1.019769 2.008296 -0.918004 14 1 0 -0.004526 2.225413 0.516168 15 1 0 1.295892 1.396083 -1.627728 16 1 0 2.636871 -0.227770 -0.069144 17 1 0 2.319611 1.353072 0.648220 18 1 0 1.477276 -1.110596 1.824114 19 1 0 0.796046 0.457924 2.227768 20 1 0 0.653161 -2.311981 -0.034756 21 1 0 -1.008213 -2.096307 -0.603443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5100858 1.7211781 1.6775481 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 502.4209617487 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 1.93D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226492/Gau-14600.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -403.664168049 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 159 NOA= 34 NOB= 34 NVA= 125 NVB= 125 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.44D-15 1.52D-09 XBig12= 6.77D+01 3.49D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.44D-15 1.52D-09 XBig12= 5.40D+00 3.94D-01. 63 vectors produced by pass 2 Test12= 6.44D-15 1.52D-09 XBig12= 6.05D-02 3.85D-02. 63 vectors produced by pass 3 Test12= 6.44D-15 1.52D-09 XBig12= 1.63D-04 1.29D-03. 63 vectors produced by pass 4 Test12= 6.44D-15 1.52D-09 XBig12= 1.86D-07 5.33D-05. 33 vectors produced by pass 5 Test12= 6.44D-15 1.52D-09 XBig12= 1.37D-10 1.34D-06. 3 vectors produced by pass 6 Test12= 6.44D-15 1.52D-09 XBig12= 8.45D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 351 with 66 vectors. Isotropic polarizability for W= 0.000000 73.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.42889 -14.55167 -10.53192 -10.40214 -10.39886 Alpha occ. eigenvalues -- -10.38806 -10.37996 -10.35691 -10.34985 -1.32539 Alpha occ. eigenvalues -- -1.16039 -0.99130 -0.94846 -0.93076 -0.85849 Alpha occ. eigenvalues -- -0.81348 -0.79917 -0.75074 -0.70688 -0.68632 Alpha occ. eigenvalues -- -0.67594 -0.65748 -0.61701 -0.60063 -0.59164 Alpha occ. eigenvalues -- -0.58932 -0.57419 -0.55944 -0.55084 -0.53045 Alpha occ. eigenvalues -- -0.52745 -0.49686 -0.48669 -0.43872 Alpha virt. eigenvalues -- -0.25735 -0.13010 -0.08335 -0.06059 -0.05065 Alpha virt. eigenvalues -- -0.03864 -0.02971 -0.01001 -0.00551 -0.00234 Alpha virt. eigenvalues -- 0.00757 0.01750 0.02149 0.03399 0.04307 Alpha virt. eigenvalues -- 0.04559 0.07112 0.08509 0.09333 0.11513 Alpha virt. eigenvalues -- 0.14635 0.16821 0.18952 0.31265 0.33465 Alpha virt. eigenvalues -- 0.35592 0.36792 0.37315 0.37846 0.40513 Alpha virt. eigenvalues -- 0.41448 0.44235 0.45527 0.46858 0.47444 Alpha virt. eigenvalues -- 0.47795 0.51168 0.53065 0.54570 0.57402 Alpha virt. eigenvalues -- 0.58693 0.61322 0.63761 0.65130 0.66623 Alpha virt. eigenvalues -- 0.67761 0.69228 0.69975 0.71741 0.72915 Alpha virt. eigenvalues -- 0.74542 0.75381 0.76349 0.77598 0.77975 Alpha virt. eigenvalues -- 0.78857 0.80527 0.82356 0.85392 0.90674 Alpha virt. eigenvalues -- 0.92536 0.98083 1.01897 1.10860 1.14967 Alpha virt. eigenvalues -- 1.16921 1.18873 1.21364 1.30173 1.36924 Alpha virt. eigenvalues -- 1.44728 1.45842 1.48635 1.50270 1.51676 Alpha virt. eigenvalues -- 1.53186 1.57426 1.57693 1.62926 1.65045 Alpha virt. eigenvalues -- 1.66443 1.70886 1.72010 1.73549 1.75332 Alpha virt. eigenvalues -- 1.78432 1.81743 1.85441 1.86410 1.91696 Alpha virt. eigenvalues -- 1.92978 1.94962 1.95749 2.00776 2.05551 Alpha virt. eigenvalues -- 2.08484 2.14376 2.18452 2.21595 2.22211 Alpha virt. eigenvalues -- 2.23285 2.25829 2.27899 2.29835 2.32476 Alpha virt. eigenvalues -- 2.34618 2.34715 2.47804 2.48844 2.49470 Alpha virt. eigenvalues -- 2.52106 2.57111 2.59759 2.68477 2.78909 Alpha virt. eigenvalues -- 2.84135 3.83501 3.94378 4.06881 4.12685 Alpha virt. eigenvalues -- 4.19102 4.24711 4.36878 4.40880 4.63362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.047794 0.253714 -0.040248 -0.004824 -0.046692 0.327959 2 N 0.253714 6.854942 0.278708 -0.051795 -0.008583 -0.067655 3 C -0.040248 0.278708 5.047378 0.312106 -0.047271 -0.017215 4 C -0.004824 -0.051795 0.312106 5.130323 0.356163 -0.045365 5 C -0.046692 -0.008583 -0.047271 0.356163 5.044120 0.364115 6 C 0.327959 -0.067655 -0.017215 -0.045365 0.364115 5.168376 7 H -0.027567 0.003291 -0.000070 -0.004406 -0.023756 0.374655 8 H -0.034789 0.000595 0.000250 0.004941 -0.038396 0.374648 9 C -0.011885 -0.100863 -0.012511 -0.033951 0.304433 -0.044290 10 C -0.033581 0.390538 -0.044806 -0.027621 -0.032310 -0.021936 11 O -0.007818 -0.071420 0.002367 -0.000086 -0.001110 0.001065 12 H -0.000281 0.005615 -0.000204 0.000062 -0.000050 0.000333 13 H -0.000426 0.004253 0.000475 0.003757 -0.024168 -0.000362 14 H 0.000292 0.001180 -0.001203 -0.005711 -0.027734 0.003848 15 H 0.004396 0.001002 0.004785 -0.028378 0.383049 -0.030598 16 H -0.000012 0.001045 -0.029939 0.380285 -0.037029 -0.004564 17 H -0.000152 0.003106 -0.029803 0.374716 -0.027775 0.004382 18 H -0.005635 -0.031682 0.388381 -0.032371 0.003536 -0.000173 19 H 0.003956 -0.036085 0.383879 -0.032033 -0.001147 0.000107 20 H 0.380111 -0.035216 -0.001244 -0.000661 -0.000285 -0.032550 21 H 0.381315 -0.029331 0.003496 -0.000257 0.002989 -0.033141 7 8 9 10 11 12 1 C -0.027567 -0.034789 -0.011885 -0.033581 -0.007818 -0.000281 2 N 0.003291 0.000595 -0.100863 0.390538 -0.071420 0.005615 3 C -0.000070 0.000250 -0.012511 -0.044806 0.002367 -0.000204 4 C -0.004406 0.004941 -0.033951 -0.027621 -0.000086 0.000062 5 C -0.023756 -0.038396 0.304433 -0.032310 -0.001110 -0.000050 6 C 0.374655 0.374648 -0.044290 -0.021936 0.001065 0.000333 7 H 0.489647 -0.024921 0.003856 0.000895 0.000002 -0.000007 8 H -0.024921 0.538970 -0.002691 0.001390 0.000295 0.000121 9 C 0.003856 -0.002691 5.313293 0.346596 -0.060736 -0.001725 10 C 0.000895 0.001390 0.346596 4.551964 0.347293 -0.016945 11 O 0.000002 0.000295 -0.060736 0.347293 8.022009 0.240417 12 H -0.000007 0.000121 -0.001725 -0.016945 0.240417 0.297135 13 H -0.000071 0.001896 0.357960 -0.028772 -0.003124 0.005722 14 H -0.000079 0.000027 0.351885 -0.017758 0.001970 0.000028 15 H -0.001962 -0.001210 -0.033354 0.003923 -0.000046 -0.000022 16 H 0.003993 0.000108 0.004780 0.000729 0.000005 -0.000001 17 H 0.000017 -0.000151 -0.005128 0.000817 0.000003 -0.000002 18 H -0.000041 0.000007 -0.000311 0.004579 -0.000074 0.000005 19 H 0.000003 0.000017 0.001332 -0.003179 0.000091 -0.000005 20 H -0.004652 0.003411 -0.000218 0.005442 0.000242 0.000009 21 H 0.002034 -0.006137 0.000050 -0.002789 0.003334 -0.000207 13 14 15 16 17 18 1 C -0.000426 0.000292 0.004396 -0.000012 -0.000152 -0.005635 2 N 0.004253 0.001180 0.001002 0.001045 0.003106 -0.031682 3 C 0.000475 -0.001203 0.004785 -0.029939 -0.029803 0.388381 4 C 0.003757 -0.005711 -0.028378 0.380285 0.374716 -0.032371 5 C -0.024168 -0.027734 0.383049 -0.037029 -0.027775 0.003536 6 C -0.000362 0.003848 -0.030598 -0.004564 0.004382 -0.000173 7 H -0.000071 -0.000079 -0.001962 0.003993 0.000017 -0.000041 8 H 0.001896 0.000027 -0.001210 0.000108 -0.000151 0.000007 9 C 0.357960 0.351885 -0.033354 0.004780 -0.005128 -0.000311 10 C -0.028772 -0.017758 0.003923 0.000729 0.000817 0.004579 11 O -0.003124 0.001970 -0.000046 0.000005 0.000003 -0.000074 12 H 0.005722 0.000028 -0.000022 -0.000001 -0.000002 0.000005 13 H 0.498021 -0.018874 -0.002415 -0.000119 -0.000001 0.000000 14 H -0.018874 0.463503 -0.001547 0.000198 0.004221 0.000057 15 H -0.002415 -0.001547 0.498703 -0.001184 -0.002605 -0.000077 16 H -0.000119 0.000198 -0.001184 0.516268 -0.025396 -0.006308 17 H -0.000001 0.004221 -0.002605 -0.025396 0.514357 0.002329 18 H 0.000000 0.000057 -0.000077 -0.006308 0.002329 0.475467 19 H -0.000023 0.001241 -0.000094 0.003216 -0.006670 -0.023853 20 H 0.000018 0.000015 -0.000105 0.000286 0.000001 0.004666 21 H 0.000011 0.000000 -0.000047 -0.000019 0.000006 0.000085 19 20 21 1 C 0.003956 0.380111 0.381315 2 N -0.036085 -0.035216 -0.029331 3 C 0.383879 -0.001244 0.003496 4 C -0.032033 -0.000661 -0.000257 5 C -0.001147 -0.000285 0.002989 6 C 0.000107 -0.032550 -0.033141 7 H 0.000003 -0.004652 0.002034 8 H 0.000017 0.003411 -0.006137 9 C 0.001332 -0.000218 0.000050 10 C -0.003179 0.005442 -0.002789 11 O 0.000091 0.000242 0.003334 12 H -0.000005 0.000009 -0.000207 13 H -0.000023 0.000018 0.000011 14 H 0.001241 0.000015 0.000000 15 H -0.000094 -0.000105 -0.000047 16 H 0.003216 0.000286 -0.000019 17 H -0.006670 0.000001 0.000006 18 H -0.023853 0.004666 0.000085 19 H 0.503820 0.000240 -0.000178 20 H 0.000240 0.483073 -0.021430 21 H -0.000178 -0.021430 0.469851 Mulliken charges: 1 1 C -0.185630 2 N -0.365360 3 C -0.197311 4 C -0.294895 5 C -0.142101 6 C -0.321637 7 H 0.209136 8 H 0.181621 9 C -0.376520 10 C 0.575530 11 O -0.474678 12 H 0.470002 13 H 0.206241 14 H 0.244442 15 H 0.207786 16 H 0.193657 17 H 0.193728 18 H 0.221414 19 H 0.205364 20 H 0.218847 21 H 0.230364 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263581 2 N -0.365360 3 C 0.229467 4 C 0.092490 5 C 0.065685 6 C 0.069120 9 C 0.074163 10 C 0.575530 11 O -0.004676 APT charges: 1 1 C 0.341526 2 N -0.683994 3 C 0.259212 4 C 0.028112 5 C 0.138793 6 C 0.005134 7 H 0.031833 8 H -0.007582 9 C -0.121640 10 C 0.988435 11 O -0.624244 12 H 0.378366 13 H 0.025506 14 H 0.092173 15 H 0.016804 16 H 0.007458 17 H 0.005530 18 H 0.038405 19 H 0.011538 20 H 0.028106 21 H 0.040530 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410162 2 N -0.683994 3 C 0.309155 4 C 0.041100 5 C 0.155597 6 C 0.029385 9 C -0.003961 10 C 0.988435 11 O -0.245879 Electronic spatial extent (au): = 942.5321 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2181 Y= 2.1317 Z= -0.9844 Tot= 2.6452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0710 YY= -42.5067 ZZ= -47.2771 XY= -5.8048 XZ= 3.6084 YZ= 1.0481 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5473 YY= 0.1116 ZZ= -4.6588 XY= -5.8048 XZ= 3.6084 YZ= 1.0481 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.1373 YYY= 0.7801 ZZZ= 0.9631 XYY= -4.5419 XXY= 13.0064 XXZ= -5.9914 XZZ= 1.5686 YZZ= 2.3533 YYZ= -2.1469 XYZ= -0.1957 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.6126 YYYY= -305.6448 ZZZZ= -303.3854 XXXY= -41.8790 XXXZ= 18.7547 YYYX= -6.9776 YYYZ= 1.1363 ZZZX= 4.0309 ZZZY= 1.7998 XXYY= -122.5376 XXZZ= -130.7034 YYZZ= -103.1476 XXYZ= -3.6681 YYXZ= 5.9862 ZZXY= -4.7060 N-N= 5.024209617487D+02 E-N=-1.929160465327D+03 KE= 3.998573308756D+02 Exact polarizability: 81.366 -3.263 73.109 3.296 -0.529 66.580 Approx polarizability: 122.614 -6.506 108.997 4.214 -2.865 97.826 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -19.0171 -5.7131 0.0003 0.0006 0.0009 24.0201 Low frequencies --- 121.4494 231.4314 319.2988 Diagonal vibrational polarizability: 17.2821212 6.2554393 9.5313059 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 121.3584 231.4058 319.2947 Red. masses -- 3.8101 1.9523 2.7435 Frc consts -- 0.0331 0.0616 0.1648 IR Inten -- 3.2307 0.7339 2.7721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 0.15 0.01 -0.03 0.16 -0.13 0.03 2 7 -0.03 -0.04 -0.06 -0.01 -0.02 -0.01 -0.02 -0.07 -0.07 3 6 -0.04 -0.04 -0.02 -0.08 0.10 0.05 -0.04 0.00 -0.06 4 6 -0.01 0.08 0.08 0.02 -0.14 0.00 -0.05 0.08 -0.04 5 6 0.07 0.00 -0.01 0.04 0.00 0.01 -0.07 -0.02 -0.03 6 6 0.19 -0.03 -0.03 -0.05 0.07 -0.05 0.03 -0.10 0.02 7 1 0.28 -0.03 0.12 -0.14 0.09 -0.23 0.08 0.00 0.01 8 1 0.32 -0.05 -0.17 -0.18 0.14 0.10 0.00 -0.22 0.03 9 6 -0.03 -0.08 -0.18 0.01 -0.03 -0.03 0.03 0.01 0.14 10 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 -0.01 -0.02 0.00 11 8 -0.10 0.10 0.29 -0.04 0.02 0.07 -0.05 0.18 -0.02 12 1 -0.12 0.09 0.28 -0.05 0.01 0.07 0.05 0.33 0.13 13 1 -0.04 -0.22 -0.28 0.04 -0.04 -0.06 0.02 0.23 0.30 14 1 -0.16 0.06 -0.24 -0.05 -0.01 -0.01 0.19 -0.16 0.23 15 1 0.12 0.00 0.02 0.08 0.02 0.05 -0.14 -0.03 -0.08 16 1 0.10 0.18 0.14 -0.14 -0.33 0.00 0.04 0.17 0.01 17 1 -0.15 0.12 0.14 0.23 -0.23 -0.05 -0.18 0.15 -0.03 18 1 -0.03 -0.07 -0.08 -0.12 0.21 0.32 0.01 0.02 -0.08 19 1 -0.08 -0.13 0.04 -0.19 0.29 -0.13 -0.08 -0.04 -0.04 20 1 -0.10 -0.08 -0.06 0.30 0.18 -0.01 0.28 0.03 0.13 21 1 -0.03 0.11 -0.19 0.25 -0.18 0.00 0.27 -0.33 0.01 4 5 6 A A A Frequencies -- 321.7620 405.4350 453.6717 Red. masses -- 1.7968 2.3786 2.9390 Frc consts -- 0.1096 0.2304 0.3564 IR Inten -- 1.5772 0.2935 3.4030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.01 0.12 0.04 0.10 -0.03 -0.01 0.05 2 7 0.00 0.02 -0.02 -0.05 0.07 0.03 -0.03 0.09 -0.09 3 6 -0.01 0.09 -0.04 0.06 -0.15 -0.06 0.02 0.02 -0.10 4 6 0.04 -0.07 -0.09 0.02 -0.10 -0.06 0.16 0.07 0.02 5 6 -0.02 0.02 0.00 -0.03 0.07 0.03 0.15 -0.04 0.03 6 6 0.15 -0.03 0.01 0.07 0.03 0.07 -0.05 -0.01 0.06 7 1 0.32 -0.01 0.28 0.12 0.08 0.12 -0.24 -0.09 -0.17 8 1 0.33 -0.17 -0.20 0.07 -0.09 0.04 -0.19 0.19 0.24 9 6 -0.02 0.01 0.11 -0.09 0.04 -0.05 0.09 -0.01 0.05 10 6 -0.05 -0.01 0.02 -0.07 0.05 -0.02 -0.11 0.01 -0.11 11 8 -0.04 -0.04 0.01 -0.07 0.01 -0.02 -0.14 -0.10 0.05 12 1 -0.08 -0.03 0.06 -0.08 -0.03 -0.06 -0.27 -0.20 0.03 13 1 0.01 0.15 0.19 -0.07 -0.04 -0.13 0.27 0.27 0.09 14 1 0.06 -0.10 0.18 -0.17 0.11 -0.08 0.09 -0.25 0.29 15 1 -0.08 0.06 0.00 -0.02 0.07 0.04 0.08 -0.07 -0.03 16 1 -0.11 -0.23 -0.14 -0.10 -0.16 -0.24 0.26 0.14 0.11 17 1 0.24 -0.17 -0.11 0.19 -0.22 0.01 0.01 0.13 0.07 18 1 -0.04 0.17 0.14 -0.02 -0.32 -0.30 -0.08 -0.06 -0.16 19 1 -0.06 0.23 -0.17 0.31 -0.27 0.09 0.05 -0.04 -0.04 20 1 -0.21 -0.13 0.00 0.21 0.18 0.21 -0.01 0.03 0.09 21 1 -0.13 0.19 -0.08 0.23 -0.14 0.05 0.00 -0.06 0.04 7 8 9 A A A Frequencies -- 483.1789 519.9466 607.5532 Red. masses -- 3.8148 2.6244 3.8641 Frc consts -- 0.5247 0.4180 0.8404 IR Inten -- 3.6534 17.6009 19.8046 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.04 0.17 -0.01 0.05 0.07 -0.09 2 7 0.01 0.11 -0.12 -0.07 0.01 0.19 0.09 0.13 -0.06 3 6 -0.13 -0.07 0.04 0.01 -0.01 0.06 0.11 0.02 0.10 4 6 -0.15 -0.06 0.05 -0.07 0.00 -0.03 0.07 -0.03 0.07 5 6 -0.05 -0.04 -0.07 0.02 -0.05 -0.13 -0.02 -0.19 0.02 6 6 0.01 -0.08 -0.07 0.04 0.02 -0.13 0.01 -0.07 -0.17 7 1 0.10 -0.04 0.04 0.06 -0.08 0.00 0.03 -0.12 -0.11 8 1 0.06 -0.20 -0.15 0.09 -0.03 -0.20 0.05 -0.02 -0.20 9 6 0.06 0.21 0.00 0.06 -0.11 0.02 -0.07 -0.03 0.06 10 6 0.06 0.16 -0.01 -0.03 -0.03 -0.03 -0.13 0.08 0.21 11 8 0.11 -0.16 0.12 -0.04 0.00 0.02 -0.10 -0.01 -0.11 12 1 -0.20 -0.36 0.13 0.07 -0.16 -0.36 -0.18 0.31 0.48 13 1 0.05 0.39 0.15 0.13 0.26 0.23 -0.09 -0.20 -0.05 14 1 0.32 0.06 0.02 0.25 -0.41 0.24 0.07 0.16 -0.22 15 1 0.09 -0.09 -0.03 0.03 0.05 -0.04 -0.03 -0.07 0.11 16 1 -0.12 -0.04 0.11 0.03 0.07 0.07 0.17 0.04 0.17 17 1 -0.18 -0.04 0.04 -0.19 0.09 -0.09 -0.07 0.11 -0.10 18 1 -0.17 -0.13 -0.03 0.05 -0.07 -0.10 0.00 -0.08 0.03 19 1 -0.12 -0.15 0.11 0.17 -0.08 0.16 0.15 -0.03 0.15 20 1 0.10 0.10 0.09 0.10 0.24 0.00 0.11 0.14 -0.07 21 1 0.10 -0.11 0.05 0.08 0.07 0.02 0.06 0.00 0.04 10 11 12 A A A Frequencies -- 649.8980 684.6481 775.4518 Red. masses -- 2.8771 1.4060 4.1931 Frc consts -- 0.7160 0.3883 1.4856 IR Inten -- 15.0830 87.1692 13.8743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.03 0.01 -0.03 -0.04 0.01 0.23 0.22 2 7 -0.14 -0.07 0.07 -0.02 0.01 -0.03 0.15 0.06 -0.20 3 6 -0.14 -0.01 -0.14 -0.03 0.00 -0.05 -0.14 -0.05 -0.10 4 6 0.00 0.02 -0.08 0.03 0.01 -0.02 -0.05 -0.05 0.02 5 6 0.09 0.01 -0.07 0.01 -0.02 0.02 0.04 -0.01 -0.06 6 6 0.03 0.06 0.05 0.01 -0.01 0.00 0.02 0.01 0.00 7 1 -0.01 -0.05 0.06 0.02 -0.01 0.01 -0.13 -0.16 -0.08 8 1 0.03 0.08 0.06 0.03 0.02 -0.03 -0.11 0.00 0.14 9 6 0.13 -0.02 0.01 0.02 -0.01 0.03 -0.10 -0.20 0.07 10 6 -0.02 0.03 0.18 -0.03 0.05 0.14 0.04 -0.05 0.02 11 8 0.05 -0.08 -0.05 -0.01 0.02 0.04 0.07 0.05 0.01 12 1 -0.17 0.18 0.60 0.21 -0.36 -0.81 0.23 0.07 -0.11 13 1 0.04 -0.28 -0.10 -0.02 -0.15 -0.04 -0.20 -0.23 0.15 14 1 0.14 0.21 -0.25 -0.01 0.17 -0.13 -0.13 -0.18 0.06 15 1 0.01 0.04 -0.09 -0.04 -0.02 0.00 -0.06 0.16 0.04 16 1 0.10 0.09 0.03 0.09 0.06 0.01 0.02 -0.01 0.12 17 1 -0.15 0.04 0.05 -0.05 0.04 0.02 -0.15 -0.05 0.15 18 1 -0.09 0.04 -0.09 -0.04 0.03 0.02 -0.19 -0.06 -0.06 19 1 -0.09 0.04 -0.18 -0.04 0.05 -0.10 -0.21 -0.06 -0.11 20 1 0.08 0.15 0.09 0.07 0.06 0.01 -0.12 0.05 0.13 21 1 0.11 -0.08 -0.09 0.06 -0.12 -0.05 -0.06 0.35 0.22 13 14 15 A A A Frequencies -- 786.9045 790.6892 833.9928 Red. masses -- 3.6244 1.5518 1.8967 Frc consts -- 1.3223 0.5716 0.7773 IR Inten -- 1.7104 7.9022 14.2827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.03 0.06 -0.07 0.01 -0.08 -0.05 0.06 2 7 -0.07 -0.04 0.09 0.03 0.00 0.00 0.03 0.01 -0.05 3 6 -0.04 -0.04 0.00 -0.02 0.02 0.05 -0.02 0.04 0.04 4 6 0.16 0.02 0.05 -0.07 0.03 -0.01 0.00 0.07 0.04 5 6 0.19 0.10 -0.15 0.05 0.04 -0.08 0.01 0.13 -0.02 6 6 0.01 -0.11 -0.16 0.08 0.00 0.01 -0.06 -0.01 -0.10 7 1 -0.13 -0.32 -0.21 -0.14 0.03 -0.39 0.08 -0.07 0.19 8 1 -0.06 -0.07 -0.08 -0.23 0.07 0.34 0.13 -0.12 -0.31 9 6 -0.23 0.13 0.07 0.02 0.01 -0.01 0.12 -0.06 0.01 10 6 0.03 0.00 0.00 -0.03 0.01 0.09 -0.01 -0.04 0.03 11 8 0.04 0.02 0.01 -0.06 -0.01 -0.01 -0.03 -0.01 0.00 12 1 0.05 0.02 0.01 0.01 -0.01 -0.10 0.03 0.03 -0.01 13 1 -0.41 0.06 0.18 -0.05 0.04 0.07 0.10 -0.18 -0.06 14 1 -0.30 0.13 0.12 0.14 0.02 -0.09 -0.04 0.06 -0.03 15 1 0.12 0.18 -0.12 0.06 0.05 -0.07 0.02 0.17 0.01 16 1 0.18 -0.01 0.14 -0.22 -0.16 0.01 -0.26 -0.23 0.03 17 1 0.16 -0.05 0.22 0.15 -0.07 -0.06 0.35 -0.09 -0.02 18 1 -0.07 -0.01 0.10 0.07 -0.04 -0.17 0.05 -0.06 -0.27 19 1 -0.05 0.02 -0.05 0.03 -0.15 0.20 -0.03 -0.23 0.27 20 1 0.03 0.04 0.10 -0.26 -0.38 0.04 0.14 0.15 0.03 21 1 0.00 -0.16 0.10 -0.12 0.31 -0.14 0.00 -0.30 0.26 16 17 18 A A A Frequencies -- 851.2132 872.0706 910.5381 Red. masses -- 2.1683 2.7319 2.5520 Frc consts -- 0.9257 1.2241 1.2466 IR Inten -- 7.3018 4.2436 3.9668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.12 -0.01 -0.13 0.05 0.02 -0.05 0.02 2 7 0.07 -0.05 -0.02 -0.03 0.11 0.09 -0.06 0.05 -0.01 3 6 0.07 -0.09 0.04 0.00 0.05 -0.13 -0.07 -0.09 0.13 4 6 -0.03 -0.07 -0.01 -0.10 -0.05 0.00 0.20 0.05 -0.04 5 6 0.00 0.10 -0.07 -0.01 0.01 0.15 -0.15 0.06 -0.01 6 6 -0.01 0.05 -0.06 0.08 -0.01 -0.19 0.02 0.02 -0.05 7 1 0.06 0.08 0.03 0.03 0.14 -0.40 0.05 0.21 -0.17 8 1 -0.01 -0.15 -0.11 -0.08 0.07 -0.02 -0.10 -0.09 0.05 9 6 0.09 0.08 -0.03 0.03 -0.06 0.06 0.02 -0.13 -0.05 10 6 -0.04 -0.04 0.03 0.02 0.03 -0.05 0.01 0.06 0.00 11 8 -0.11 -0.01 -0.02 0.05 0.00 0.01 0.06 0.00 0.00 12 1 -0.02 0.02 -0.07 -0.04 -0.02 0.07 -0.07 -0.05 0.07 13 1 0.08 0.03 -0.06 0.15 -0.19 -0.15 0.06 0.01 0.03 14 1 0.04 0.15 -0.07 -0.22 0.03 0.10 0.18 -0.20 -0.06 15 1 0.16 0.12 0.04 0.07 0.23 0.39 -0.49 0.22 -0.08 16 1 0.25 0.29 -0.05 0.02 0.11 -0.03 0.21 0.12 -0.14 17 1 -0.39 0.04 0.19 -0.26 0.01 0.06 0.13 0.06 0.04 18 1 0.01 0.08 0.48 -0.04 0.03 -0.14 -0.30 -0.14 0.29 19 1 -0.06 0.25 -0.27 0.21 0.11 -0.13 -0.11 0.02 0.03 20 1 -0.06 -0.12 0.02 -0.12 -0.18 0.22 -0.12 -0.14 0.15 21 1 -0.06 0.06 0.15 -0.10 0.00 0.12 -0.03 0.08 -0.07 19 20 21 A A A Frequencies -- 928.0148 966.0089 980.5780 Red. masses -- 1.9825 2.6315 2.7701 Frc consts -- 1.0059 1.4468 1.5693 IR Inten -- 8.1601 18.3824 17.7516 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 0.02 0.04 0.16 -0.01 -0.10 0.04 0.17 2 7 -0.03 -0.05 0.00 -0.03 -0.09 0.02 -0.06 -0.15 -0.08 3 6 -0.04 0.00 0.07 0.05 -0.01 -0.12 0.05 -0.02 0.06 4 6 0.04 0.02 -0.08 0.01 0.06 0.11 0.00 0.08 -0.06 5 6 -0.02 -0.03 0.02 -0.10 0.07 0.10 0.00 -0.14 0.08 6 6 -0.02 -0.07 -0.03 -0.01 -0.19 -0.05 0.12 0.08 -0.10 7 1 0.01 0.01 -0.06 -0.14 -0.28 -0.18 -0.03 -0.01 -0.27 8 1 -0.09 -0.23 0.01 -0.18 -0.25 0.12 0.08 0.46 0.03 9 6 0.08 0.08 0.14 0.05 0.03 -0.07 -0.04 0.07 -0.02 10 6 0.02 -0.04 -0.11 -0.02 0.00 0.04 0.00 0.02 -0.01 11 8 -0.02 0.00 0.02 -0.01 -0.01 -0.01 0.02 0.00 0.01 12 1 -0.06 -0.07 -0.05 -0.02 -0.02 -0.02 -0.07 -0.08 -0.05 13 1 0.12 -0.40 -0.26 0.12 0.18 -0.02 -0.02 0.13 0.00 14 1 -0.36 0.44 -0.01 0.23 -0.06 -0.07 0.23 0.03 -0.13 15 1 -0.13 -0.04 -0.05 -0.07 0.13 0.18 0.00 -0.03 0.17 16 1 0.08 0.00 0.04 -0.20 -0.04 -0.20 -0.16 -0.04 -0.21 17 1 -0.03 0.12 -0.23 0.30 -0.17 0.33 0.18 0.10 -0.35 18 1 -0.04 -0.07 -0.09 0.11 0.11 0.06 0.17 0.06 0.07 19 1 -0.02 -0.11 0.17 -0.07 0.08 -0.22 -0.18 -0.05 0.03 20 1 -0.12 -0.09 -0.02 -0.06 0.06 0.01 0.03 0.16 0.17 21 1 -0.02 0.30 -0.06 0.04 0.20 -0.07 0.05 -0.21 0.11 22 23 24 A A A Frequencies -- 998.9051 1053.9306 1087.9856 Red. masses -- 2.2678 2.9920 1.6568 Frc consts -- 1.3332 1.9581 1.1555 IR Inten -- 5.2020 3.9707 9.0253 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.09 0.03 -0.01 -0.04 -0.05 0.00 -0.02 2 7 0.02 -0.07 0.05 0.16 0.05 0.11 0.05 0.06 0.06 3 6 -0.06 0.08 -0.12 -0.22 -0.11 -0.01 0.01 -0.04 -0.04 4 6 0.11 -0.04 0.10 0.03 0.10 -0.13 -0.02 0.02 0.06 5 6 -0.08 -0.09 -0.02 0.05 -0.03 0.13 -0.06 -0.03 -0.06 6 6 -0.05 0.11 -0.06 -0.01 -0.04 -0.03 0.08 0.01 0.01 7 1 0.19 0.38 0.09 0.00 -0.10 0.02 -0.02 0.01 -0.17 8 1 0.04 -0.10 -0.20 0.11 0.21 -0.10 0.05 0.32 0.10 9 6 -0.02 0.08 -0.05 -0.02 0.07 -0.06 0.04 0.02 0.08 10 6 0.00 -0.04 0.01 0.00 -0.06 0.04 0.03 -0.04 -0.08 11 8 -0.02 0.00 0.00 -0.06 -0.01 -0.01 -0.05 0.00 0.00 12 1 0.07 0.02 -0.06 0.26 0.20 -0.01 -0.02 0.01 -0.01 13 1 0.00 0.17 -0.01 0.21 0.24 -0.14 -0.09 -0.22 0.02 14 1 0.20 0.02 -0.11 0.02 -0.07 0.07 0.17 0.24 -0.23 15 1 -0.14 -0.13 -0.09 0.06 -0.12 0.06 -0.42 -0.13 -0.35 16 1 0.15 -0.15 0.39 -0.08 0.07 -0.32 -0.12 -0.08 0.04 17 1 0.06 0.00 0.07 0.10 0.04 -0.08 0.12 -0.16 0.34 18 1 0.01 0.01 -0.35 -0.20 -0.06 0.07 0.01 0.02 0.11 19 1 -0.01 -0.16 0.08 -0.16 -0.05 -0.05 0.00 0.08 -0.14 20 1 -0.09 -0.24 -0.06 0.11 -0.02 -0.26 0.09 0.16 -0.01 21 1 -0.09 0.23 0.13 -0.13 0.06 0.41 -0.01 -0.15 0.11 25 26 27 A A A Frequencies -- 1126.6924 1137.0670 1156.2663 Red. masses -- 1.8197 1.2056 1.2143 Frc consts -- 1.3610 0.9184 0.9565 IR Inten -- 35.4152 6.0928 62.7288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.03 -0.01 0.02 0.01 -0.01 0.00 0.01 2 7 0.00 0.01 -0.03 -0.03 0.03 -0.01 0.04 -0.04 0.00 3 6 -0.02 0.09 0.03 0.03 -0.04 -0.02 0.00 -0.01 0.01 4 6 0.04 -0.10 -0.03 -0.01 0.05 0.04 -0.02 -0.03 -0.02 5 6 -0.08 0.06 0.01 -0.02 -0.03 -0.03 0.01 0.01 -0.01 6 6 0.09 -0.04 0.02 0.01 0.01 -0.03 0.03 -0.01 0.00 7 1 -0.08 -0.11 -0.20 0.11 0.29 -0.11 -0.01 -0.03 -0.05 8 1 -0.09 0.04 0.22 -0.03 -0.05 0.00 0.02 0.09 0.03 9 6 0.01 0.07 -0.04 0.04 0.01 -0.02 -0.02 0.00 -0.02 10 6 0.01 -0.11 0.03 -0.02 -0.02 0.05 -0.04 0.08 0.04 11 8 -0.01 -0.03 0.02 0.01 -0.02 0.00 0.02 0.02 -0.01 12 1 0.49 0.28 0.00 0.25 0.15 0.02 -0.17 -0.09 0.01 13 1 0.13 0.17 -0.09 0.06 0.03 -0.03 0.38 0.10 -0.30 14 1 0.03 0.00 0.01 -0.45 -0.07 0.33 -0.33 -0.14 0.29 15 1 -0.09 0.09 0.02 0.20 -0.44 -0.27 -0.43 0.10 -0.19 16 1 0.26 0.07 0.14 -0.13 -0.04 -0.06 0.04 -0.10 0.26 17 1 -0.25 0.04 -0.01 0.14 -0.01 -0.01 -0.07 -0.05 0.10 18 1 -0.11 -0.08 -0.20 -0.07 -0.02 0.14 0.29 0.13 -0.02 19 1 0.07 -0.09 0.20 -0.06 0.04 -0.10 -0.09 -0.05 0.02 20 1 0.03 0.24 0.17 -0.09 0.05 0.25 0.05 0.01 -0.12 21 1 0.06 -0.22 -0.06 0.04 -0.01 -0.09 0.00 -0.05 0.07 28 29 30 A A A Frequencies -- 1196.9683 1223.5292 1257.1225 Red. masses -- 1.2710 1.3166 1.2359 Frc consts -- 1.0729 1.1613 1.1508 IR Inten -- 62.3348 11.2624 9.9683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.07 0.02 -0.04 0.00 0.02 -0.01 2 7 0.00 0.05 0.01 0.07 0.00 0.05 0.03 0.01 0.00 3 6 0.02 -0.06 -0.03 -0.03 -0.05 -0.04 -0.04 0.01 0.04 4 6 -0.02 0.04 0.02 0.03 -0.01 0.00 0.00 -0.02 -0.06 5 6 0.03 -0.04 -0.03 -0.03 0.02 0.00 0.06 0.00 0.06 6 6 -0.04 0.05 0.00 0.04 -0.02 0.03 -0.05 -0.01 -0.02 7 1 -0.04 -0.11 0.14 0.10 0.32 -0.16 0.10 0.22 0.01 8 1 -0.04 -0.18 -0.04 -0.17 -0.28 0.20 0.00 -0.04 -0.09 9 6 -0.04 0.02 0.03 0.02 -0.01 -0.01 -0.03 -0.02 0.01 10 6 0.01 -0.02 -0.02 0.02 0.02 -0.01 0.02 0.00 -0.01 11 8 -0.01 -0.03 0.02 -0.03 0.02 -0.02 -0.02 0.00 0.00 12 1 0.32 0.18 0.00 -0.27 -0.13 0.00 -0.02 0.00 0.00 13 1 0.28 0.03 -0.25 -0.18 -0.05 0.14 -0.05 0.00 0.04 14 1 0.17 0.02 -0.09 -0.02 0.00 0.00 0.16 -0.01 -0.10 15 1 -0.15 0.32 0.18 0.23 0.06 0.18 -0.03 -0.14 -0.12 16 1 -0.11 -0.16 0.22 0.04 -0.12 0.26 0.08 0.12 -0.18 17 1 0.11 0.07 -0.21 -0.01 0.16 -0.35 -0.08 -0.16 0.39 18 1 0.08 0.05 0.15 0.17 0.10 0.04 0.44 0.19 -0.13 19 1 -0.15 0.01 -0.14 -0.30 -0.13 -0.04 -0.17 -0.11 0.11 20 1 -0.10 -0.01 0.25 0.04 0.19 0.09 -0.17 0.05 0.44 21 1 0.10 -0.02 -0.36 0.01 -0.16 0.05 0.09 -0.04 -0.24 31 32 33 A A A Frequencies -- 1269.2483 1303.0534 1321.7187 Red. masses -- 1.2880 1.3890 1.2652 Frc consts -- 1.2225 1.3896 1.3022 IR Inten -- 21.5845 30.1638 60.6163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.04 0.02 -0.02 -0.02 -0.01 0.04 2 7 -0.05 -0.02 -0.04 -0.05 0.01 -0.02 -0.04 0.03 0.00 3 6 0.02 0.00 0.02 0.02 -0.04 0.00 -0.01 0.00 0.01 4 6 -0.03 0.02 -0.01 -0.03 -0.01 -0.02 0.01 0.00 0.00 5 6 0.08 0.01 -0.01 0.06 0.05 0.09 0.00 -0.08 -0.03 6 6 -0.01 -0.05 0.02 -0.04 -0.05 -0.01 0.01 0.00 0.02 7 1 0.22 0.56 -0.13 0.05 0.07 0.03 0.06 0.14 -0.03 8 1 -0.11 -0.23 0.10 0.10 0.26 -0.09 -0.05 -0.10 0.06 9 6 -0.07 -0.02 0.04 0.05 0.00 -0.06 0.05 0.01 -0.03 10 6 -0.02 0.00 -0.01 0.02 0.01 0.00 0.01 0.05 -0.02 11 8 0.02 -0.01 0.01 -0.02 -0.02 0.00 -0.03 -0.04 0.01 12 1 0.16 0.07 0.00 0.18 0.11 0.01 0.35 0.21 0.01 13 1 0.22 0.02 -0.19 -0.36 0.06 0.34 -0.23 -0.03 0.20 14 1 0.28 -0.01 -0.16 -0.07 0.04 -0.03 -0.24 0.04 0.10 15 1 0.00 0.03 -0.04 -0.37 0.06 -0.15 -0.08 0.29 0.25 16 1 -0.03 -0.01 0.03 0.00 -0.17 0.38 0.00 0.08 -0.19 17 1 0.03 -0.04 0.06 -0.07 0.12 -0.28 0.03 -0.08 0.19 18 1 -0.04 -0.04 0.01 0.11 0.03 0.04 0.30 0.13 -0.06 19 1 0.18 0.12 -0.04 0.11 0.12 -0.11 -0.12 -0.04 0.02 20 1 0.07 0.07 -0.15 -0.09 -0.04 0.17 0.18 -0.02 -0.45 21 1 -0.13 0.00 0.43 -0.05 0.09 0.19 0.00 0.02 -0.06 34 35 36 A A A Frequencies -- 1330.1750 1347.3259 1362.3665 Red. masses -- 1.3118 1.3605 1.3996 Frc consts -- 1.3675 1.4551 1.5305 IR Inten -- 10.9844 1.3165 10.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.05 0.01 0.00 0.05 0.00 -0.01 -0.03 2 7 0.07 -0.04 0.01 -0.02 0.03 0.01 -0.02 0.00 -0.03 3 6 -0.02 0.02 0.01 0.05 0.00 -0.01 -0.02 -0.03 0.04 4 6 -0.02 0.04 -0.02 0.01 0.02 -0.08 0.01 0.08 -0.11 5 6 0.05 -0.04 0.02 -0.05 0.04 -0.01 -0.06 -0.04 0.02 6 6 -0.03 -0.04 -0.01 -0.03 -0.10 0.01 0.03 0.07 -0.01 7 1 0.12 0.28 -0.05 0.08 0.19 -0.05 -0.09 -0.24 0.07 8 1 -0.03 -0.05 -0.01 0.18 0.48 -0.10 -0.12 -0.26 0.08 9 6 0.02 0.02 -0.04 -0.02 -0.02 0.02 0.01 0.01 -0.01 10 6 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.01 -0.01 0.00 11 8 -0.01 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 12 1 -0.16 -0.09 -0.01 0.05 0.02 0.01 -0.03 -0.01 0.00 13 1 -0.09 0.05 0.09 0.07 -0.02 -0.06 -0.07 0.00 0.05 14 1 -0.08 -0.01 0.05 0.10 0.00 -0.06 -0.05 -0.01 0.04 15 1 -0.19 0.17 0.06 0.34 -0.05 0.12 0.23 -0.07 0.17 16 1 -0.07 -0.05 0.07 0.07 -0.15 0.39 0.01 -0.23 0.49 17 1 0.02 -0.05 0.11 0.00 -0.08 0.19 0.06 -0.17 0.44 18 1 -0.40 -0.19 -0.01 -0.09 -0.04 0.09 0.13 0.02 -0.01 19 1 0.40 0.18 -0.02 -0.30 -0.15 0.03 0.30 0.20 -0.07 20 1 0.03 0.05 -0.07 0.08 -0.07 -0.25 -0.02 0.02 0.07 21 1 0.18 -0.14 -0.52 0.07 0.06 -0.24 -0.05 -0.01 0.17 37 38 39 A A A Frequencies -- 1366.5748 1387.1638 1474.3192 Red. masses -- 1.3351 1.3924 1.3739 Frc consts -- 1.4690 1.5786 1.7594 IR Inten -- 0.0715 5.7813 96.8194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.07 0.00 -0.01 -0.02 0.00 0.00 -0.01 2 7 -0.01 0.03 0.00 -0.02 0.01 0.02 0.00 0.03 0.01 3 6 -0.01 -0.02 0.00 0.11 0.05 -0.03 0.00 -0.01 0.01 4 6 0.00 -0.01 0.00 -0.04 0.01 -0.06 0.00 0.00 0.00 5 6 0.02 0.07 0.09 0.06 -0.03 0.06 0.01 -0.02 -0.01 6 6 0.03 0.03 -0.05 0.01 0.05 -0.02 0.00 0.00 0.00 7 1 -0.06 -0.16 -0.04 -0.02 -0.08 0.04 0.01 0.02 0.01 8 1 -0.13 -0.33 0.04 -0.13 -0.31 0.06 -0.01 -0.02 0.01 9 6 -0.02 -0.03 0.01 0.01 0.01 -0.02 0.02 -0.05 0.00 10 6 -0.02 0.01 -0.02 0.03 -0.01 0.01 -0.11 -0.09 -0.01 11 8 0.01 -0.01 0.01 -0.01 0.00 0.00 0.07 0.03 0.01 12 1 0.09 0.05 0.01 -0.04 -0.02 -0.01 -0.09 -0.07 0.03 13 1 0.00 0.02 0.04 -0.11 0.03 0.09 0.19 0.58 0.28 14 1 0.16 0.01 -0.13 -0.02 -0.01 0.01 -0.30 0.49 -0.37 15 1 -0.02 -0.41 -0.35 -0.24 -0.01 -0.09 -0.03 0.06 0.04 16 1 0.01 -0.04 0.09 -0.02 -0.02 0.06 -0.03 -0.01 -0.04 17 1 -0.06 0.08 -0.17 -0.05 -0.11 0.21 -0.01 0.00 0.02 18 1 0.16 0.06 -0.03 -0.44 -0.18 0.14 0.07 -0.01 -0.06 19 1 0.04 0.06 -0.06 -0.55 -0.32 0.12 -0.09 0.02 -0.05 20 1 0.17 -0.04 -0.49 0.02 0.01 -0.03 -0.03 -0.03 -0.01 21 1 0.09 -0.04 -0.33 -0.05 0.02 0.12 0.02 -0.04 0.02 40 41 42 A A A Frequencies -- 1494.8712 1514.8711 1518.3268 Red. masses -- 2.5335 1.0891 1.1794 Frc consts -- 3.3356 1.4726 1.6019 IR Inten -- 119.0717 7.2749 42.2418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.01 -0.05 0.01 -0.01 -0.05 0.01 2 7 0.06 -0.12 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 0.00 0.04 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 -0.01 0.00 5 6 -0.03 0.03 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 6 6 0.01 0.01 -0.01 -0.01 0.01 0.05 0.00 -0.01 -0.05 7 1 -0.01 -0.07 0.04 -0.23 0.03 -0.37 0.23 -0.03 0.35 8 1 -0.03 0.03 0.04 0.28 -0.16 -0.30 -0.27 0.17 0.28 9 6 -0.03 -0.13 0.05 -0.01 -0.01 0.00 -0.01 -0.02 0.00 10 6 0.11 0.24 -0.06 0.03 0.00 0.01 0.08 0.00 0.02 11 8 -0.10 -0.07 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 12 1 0.30 0.22 0.00 -0.03 -0.01 0.00 -0.07 -0.03 -0.01 13 1 0.22 0.33 0.15 0.05 0.09 0.03 0.11 0.13 0.00 14 1 -0.23 0.29 -0.26 -0.04 0.06 -0.05 -0.08 0.07 -0.05 15 1 0.18 -0.14 -0.03 0.00 0.00 0.00 0.01 -0.03 -0.02 16 1 -0.09 -0.11 0.00 -0.11 -0.13 -0.03 0.20 0.22 0.07 17 1 -0.13 0.06 0.06 -0.15 0.07 0.04 0.26 -0.12 -0.09 18 1 -0.26 -0.05 0.10 0.00 0.05 0.10 0.01 -0.04 -0.09 19 1 0.13 -0.08 0.12 0.08 -0.07 0.07 -0.03 0.07 -0.06 20 1 -0.18 -0.12 0.10 0.33 0.36 0.12 0.29 0.30 0.08 21 1 0.10 -0.21 0.06 -0.23 0.43 -0.11 -0.20 0.37 -0.11 43 44 45 A A A Frequencies -- 1531.2343 1538.3962 1589.9785 Red. masses -- 1.1000 1.1669 2.6156 Frc consts -- 1.5196 1.6271 3.8959 IR Inten -- 21.8275 13.0201 161.7970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.05 0.03 2 7 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.11 0.09 -0.04 3 6 -0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.02 -0.01 -0.03 4 6 0.04 0.01 0.00 -0.06 -0.01 -0.01 -0.01 0.00 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 6 6 0.00 -0.01 -0.04 0.00 0.01 0.01 0.00 0.00 0.02 7 1 0.19 -0.01 0.28 -0.08 -0.01 -0.10 -0.07 0.05 -0.16 8 1 -0.21 0.13 0.23 0.07 -0.07 -0.08 0.11 -0.04 -0.11 9 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 -0.01 -0.01 10 6 -0.03 -0.03 0.00 -0.07 0.02 -0.03 0.28 -0.12 0.10 11 8 0.02 0.01 0.00 0.02 0.00 0.01 -0.09 0.01 -0.03 12 1 -0.02 -0.02 0.00 0.08 0.04 0.00 -0.34 -0.15 -0.01 13 1 -0.02 -0.03 -0.01 -0.06 -0.02 0.05 0.25 0.27 -0.05 14 1 0.03 -0.01 0.00 0.01 0.03 -0.03 -0.13 0.07 -0.04 15 1 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.02 16 1 -0.24 -0.26 -0.11 0.33 0.35 0.16 0.06 0.08 0.00 17 1 -0.32 0.15 0.09 0.44 -0.21 -0.11 0.10 -0.03 -0.05 18 1 0.04 0.24 0.42 -0.02 0.21 0.40 0.14 0.21 0.24 19 1 0.26 -0.30 0.29 0.25 -0.28 0.28 0.15 -0.16 0.14 20 1 0.05 0.05 0.00 -0.02 0.00 0.03 -0.18 -0.28 -0.27 21 1 -0.04 0.06 -0.02 0.01 -0.02 0.00 0.18 -0.26 0.06 46 47 48 A A A Frequencies -- 3072.6513 3078.2344 3087.9290 Red. masses -- 1.0662 1.0603 1.0607 Frc consts -- 5.9310 5.9192 5.9593 IR Inten -- 9.7361 3.9835 9.3305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.07 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.33 0.17 0.18 -0.05 0.02 0.02 0.03 -0.01 -0.01 8 1 0.65 -0.13 0.60 0.09 -0.02 0.08 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 -0.01 0.07 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.04 -0.07 0.39 -0.30 0.43 -0.05 0.04 -0.05 14 1 0.03 0.06 0.06 -0.26 -0.48 -0.48 0.03 0.04 0.04 15 1 0.02 0.03 -0.04 0.03 0.04 -0.05 0.03 0.04 -0.05 16 1 0.01 0.00 0.00 -0.04 0.04 0.02 -0.47 0.42 0.21 17 1 0.00 0.00 0.00 -0.03 -0.06 -0.03 -0.30 -0.62 -0.25 18 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.05 0.02 19 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.04 0.04 20 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3114.2384 3125.2619 3126.5630 Red. masses -- 1.0635 1.1040 1.0945 Frc consts -- 6.0772 6.3529 6.3036 IR Inten -- 5.6529 3.1824 2.2879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 -0.07 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 5 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 -0.03 0.01 0.00 -0.06 0.03 0.01 7 1 -0.01 0.01 0.01 0.22 -0.12 -0.13 0.51 -0.27 -0.30 8 1 -0.01 0.00 -0.01 0.09 -0.02 0.09 0.21 -0.04 0.21 9 6 0.00 0.00 0.00 0.05 0.01 0.07 -0.02 0.00 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.02 -0.03 -0.38 0.31 -0.42 0.18 -0.15 0.20 14 1 -0.01 -0.01 -0.01 -0.21 -0.41 -0.39 0.09 0.18 0.17 15 1 -0.03 -0.04 0.05 -0.11 -0.17 0.19 -0.08 -0.12 0.14 16 1 0.12 -0.10 -0.05 -0.05 0.04 0.02 -0.11 0.09 0.05 17 1 -0.02 -0.03 -0.01 0.02 0.05 0.02 0.06 0.12 0.05 18 1 0.26 -0.47 0.20 -0.01 0.02 -0.01 0.04 -0.08 0.03 19 1 -0.15 0.51 0.59 0.00 -0.02 -0.02 0.00 0.02 0.02 20 1 0.03 -0.03 0.01 -0.09 0.09 -0.04 -0.29 0.28 -0.12 21 1 -0.02 -0.01 -0.01 0.05 0.03 0.01 0.18 0.09 0.05 52 53 54 A A A Frequencies -- 3130.0422 3132.7257 3134.1490 Red. masses -- 1.0853 1.0993 1.0800 Frc consts -- 6.2649 6.3566 6.2505 IR Inten -- 1.7322 3.4915 4.9945 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 0.05 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 4 6 -0.01 0.04 0.02 -0.01 0.06 0.03 -0.01 0.02 0.01 5 6 -0.02 -0.03 0.04 0.02 0.03 -0.04 -0.01 -0.01 0.01 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 7 1 0.08 -0.04 -0.05 -0.06 0.03 0.03 0.43 -0.22 -0.26 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.03 0.15 9 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 0.06 -0.09 0.06 -0.05 0.07 0.00 0.00 0.00 14 1 -0.02 -0.05 -0.04 0.02 0.04 0.03 0.00 0.01 0.01 15 1 0.27 0.41 -0.47 -0.24 -0.36 0.42 0.09 0.13 -0.15 16 1 0.28 -0.24 -0.12 0.37 -0.31 -0.16 0.18 -0.15 -0.07 17 1 -0.12 -0.23 -0.09 -0.24 -0.45 -0.19 -0.07 -0.14 -0.06 18 1 -0.04 0.08 -0.04 -0.10 0.18 -0.08 -0.05 0.09 -0.04 19 1 -0.01 0.03 0.04 0.00 0.00 -0.01 0.00 0.01 0.01 20 1 -0.30 0.29 -0.13 -0.06 0.06 -0.03 0.38 -0.36 0.16 21 1 0.24 0.13 0.07 0.05 0.03 0.01 -0.38 -0.20 -0.11 55 56 57 A A A Frequencies -- 3166.0517 3193.8484 3672.0633 Red. masses -- 1.1088 1.1097 1.0666 Frc consts -- 6.5482 6.6696 8.4738 IR Inten -- 2.2372 0.7474 192.4566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 0.00 0.03 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.01 -0.06 0.03 0.03 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.05 0.01 -0.05 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.74 -0.46 13 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.14 0.11 0.06 -0.01 0.01 0.00 0.00 0.00 0.00 17 1 0.06 0.12 0.05 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.34 0.62 -0.29 -0.01 0.01 -0.01 0.00 0.00 0.00 19 1 -0.11 0.37 0.44 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.01 0.00 -0.37 0.37 -0.16 0.00 0.00 0.00 21 1 0.03 0.02 0.01 -0.70 -0.39 -0.19 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 126.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 718.995809 1048.549976 1075.820829 X 0.998982 -0.025008 0.037536 Y 0.018974 0.988003 0.153267 Z -0.040919 -0.152399 0.987472 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12046 0.08260 0.08051 Rotational constants (GHZ): 2.51009 1.72118 1.67755 Zero-point vibrational energy 497140.9 (Joules/Mol) 118.81952 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 174.61 332.94 459.39 462.94 583.33 (Kelvin) 652.73 695.19 748.09 874.13 935.06 985.05 1115.70 1132.18 1137.62 1199.93 1224.70 1254.71 1310.06 1335.20 1389.87 1410.83 1437.20 1516.37 1565.37 1621.06 1635.98 1663.61 1722.17 1760.38 1808.72 1826.16 1874.80 1901.66 1913.82 1938.50 1960.14 1966.19 1995.82 2121.21 2150.78 2179.56 2184.53 2203.10 2213.41 2287.62 4420.85 4428.89 4442.84 4480.69 4496.55 4498.42 4503.43 4507.29 4509.34 4555.24 4595.23 5283.27 Zero-point correction= 0.189351 (Hartree/Particle) Thermal correction to Energy= 0.196540 Thermal correction to Enthalpy= 0.197484 Thermal correction to Gibbs Free Energy= 0.158174 Sum of electronic and zero-point Energies= -403.474817 Sum of electronic and thermal Energies= -403.467628 Sum of electronic and thermal Enthalpies= -403.466684 Sum of electronic and thermal Free Energies= -403.505994 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.331 30.408 82.735 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.409 Rotational 0.889 2.981 28.186 Vibrational 121.553 24.447 14.140 Vibration 1 0.609 1.931 3.079 Vibration 2 0.653 1.793 1.868 Vibration 3 0.705 1.637 1.314 Vibration 4 0.707 1.632 1.301 Vibration 5 0.770 1.458 0.943 Vibration 6 0.812 1.353 0.785 Vibration 7 0.839 1.287 0.702 Vibration 8 0.875 1.206 0.610 Vibration 9 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.175912D-72 -72.754705 -167.523899 Total V=0 0.219030D+15 14.340504 33.020230 Vib (Bot) 0.980472D-86 -86.008565 -198.042039 Vib (Bot) 1 0.168338D+01 0.226183 0.520806 Vib (Bot) 2 0.850614D+00 -0.070267 -0.161797 Vib (Bot) 3 0.588991D+00 -0.229891 -0.529345 Vib (Bot) 4 0.583612D+00 -0.233876 -0.538519 Vib (Bot) 5 0.437862D+00 -0.358663 -0.825852 Vib (Bot) 6 0.376870D+00 -0.423808 -0.975855 Vib (Bot) 7 0.345193D+00 -0.461938 -1.063651 Vib (Bot) 8 0.310458D+00 -0.507997 -1.169705 Vib (Bot) 9 0.243861D+00 -0.612857 -1.411156 Vib (V=0) 0.122080D+02 1.086644 2.502089 Vib (V=0) 1 0.225607D+01 0.353353 0.813625 Vib (V=0) 2 0.148668D+01 0.172219 0.396548 Vib (V=0) 3 0.127260D+01 0.104692 0.241062 Vib (V=0) 4 0.126851D+01 0.103293 0.237841 Vib (V=0) 5 0.116462D+01 0.066185 0.152397 Vib (V=0) 6 0.112612D+01 0.051586 0.118782 Vib (V=0) 7 0.110758D+01 0.044377 0.102181 Vib (V=0) 8 0.108854D+01 0.036846 0.084841 Vib (V=0) 9 0.105630D+01 0.023787 0.054771 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.556527D+08 7.745486 17.834640 Rotational 0.322384D+06 5.508374 12.683500 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107613 -0.000127483 0.000114751 2 7 0.000155243 0.000112305 -0.000231535 3 6 0.000052457 -0.000077381 0.000067064 4 6 -0.000004606 -0.000094848 -0.000028162 5 6 -0.000168938 -0.000072853 0.000040785 6 6 0.000037138 0.000137189 0.000053419 7 1 0.000019368 -0.000028385 0.000013106 8 1 0.000012436 -0.000019640 -0.000011860 9 6 0.000078446 0.000156075 0.000038530 10 6 -0.000062367 -0.000048981 -0.000189447 11 8 -0.000094045 0.000049897 0.000069321 12 1 -0.000022620 0.000045505 -0.000018470 13 1 -0.000005148 -0.000007397 -0.000011198 14 1 0.000006141 -0.000011031 -0.000008942 15 1 0.000018736 -0.000008177 0.000027966 16 1 0.000025021 -0.000040458 0.000045693 17 1 0.000002436 -0.000000406 0.000018341 18 1 0.000035230 0.000015406 0.000014191 19 1 0.000032311 -0.000010583 -0.000002387 20 1 0.000001887 0.000009281 0.000026186 21 1 -0.000011513 0.000021965 -0.000027353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231535 RMS 0.000071217 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132109 RMS 0.000034546 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00309 0.00534 0.00558 0.01472 0.02086 Eigenvalues --- 0.02289 0.02468 0.03111 0.03274 0.03800 Eigenvalues --- 0.04125 0.04168 0.04366 0.04462 0.04671 Eigenvalues --- 0.04898 0.05313 0.05380 0.06120 0.06497 Eigenvalues --- 0.06704 0.07067 0.07513 0.07672 0.08213 Eigenvalues --- 0.08276 0.08744 0.09366 0.09983 0.10440 Eigenvalues --- 0.11023 0.16911 0.17730 0.19554 0.19845 Eigenvalues --- 0.20759 0.21466 0.23442 0.24844 0.25082 Eigenvalues --- 0.26481 0.27934 0.30213 0.33579 0.33863 Eigenvalues --- 0.33937 0.34431 0.34531 0.34566 0.34590 Eigenvalues --- 0.34742 0.35006 0.35286 0.35739 0.42203 Eigenvalues --- 0.48612 0.59834 Angle between quadratic step and forces= 64.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057457 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89229 -0.00013 0.00000 -0.00097 -0.00097 2.89132 R2 2.96472 0.00003 0.00000 0.00061 0.00061 2.96532 R3 2.06176 -0.00001 0.00000 -0.00002 -0.00002 2.06174 R4 2.05872 0.00001 0.00000 0.00003 0.00003 2.05875 R5 2.81500 0.00012 0.00000 0.00021 0.00021 2.81521 R6 2.54398 0.00011 0.00000 0.00006 0.00006 2.54405 R7 2.94440 -0.00008 0.00000 -0.00023 -0.00023 2.94416 R8 2.06231 0.00000 0.00000 -0.00002 -0.00002 2.06229 R9 2.06374 -0.00001 0.00000 -0.00003 -0.00003 2.06370 R10 2.89771 0.00009 0.00000 0.00028 0.00028 2.89799 R11 2.06697 0.00000 0.00000 -0.00003 -0.00003 2.06694 R12 2.06797 0.00001 0.00000 0.00006 0.00006 2.06803 R13 2.93774 -0.00006 0.00000 -0.00022 -0.00022 2.93752 R14 3.00922 -0.00006 0.00000 -0.00033 -0.00033 3.00888 R15 2.06489 -0.00001 0.00000 0.00000 0.00000 2.06489 R16 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 R17 2.07199 -0.00001 0.00000 -0.00004 -0.00004 2.07195 R18 2.81053 0.00004 0.00000 0.00027 0.00027 2.81080 R19 2.06995 0.00000 0.00000 -0.00001 -0.00001 2.06994 R20 2.07092 -0.00001 0.00000 -0.00003 -0.00003 2.07090 R21 2.45790 0.00011 0.00000 0.00011 0.00011 2.45802 R22 1.84716 0.00003 0.00000 0.00007 0.00007 1.84723 A1 1.84464 -0.00004 0.00000 -0.00051 -0.00051 1.84413 A2 1.83966 -0.00002 0.00000 0.00018 0.00018 1.83983 A3 1.91241 0.00005 0.00000 0.00047 0.00046 1.91287 A4 1.98427 0.00001 0.00000 -0.00005 -0.00005 1.98421 A5 1.98304 -0.00001 0.00000 -0.00019 -0.00019 1.98284 A6 1.89305 0.00000 0.00000 0.00015 0.00015 1.89320 A7 1.90625 0.00005 0.00000 0.00059 0.00059 1.90684 A8 1.82521 -0.00001 0.00000 0.00026 0.00026 1.82547 A9 1.97404 0.00003 0.00000 0.00047 0.00047 1.97451 A10 1.92982 -0.00007 0.00000 -0.00041 -0.00041 1.92940 A11 1.85509 0.00005 0.00000 0.00030 0.00030 1.85539 A12 1.87477 0.00005 0.00000 0.00032 0.00032 1.87509 A13 1.96950 -0.00001 0.00000 -0.00019 -0.00019 1.96931 A14 1.95851 -0.00001 0.00000 0.00006 0.00006 1.95858 A15 1.87045 -0.00001 0.00000 -0.00004 -0.00004 1.87041 A16 1.85062 0.00003 0.00000 -0.00005 -0.00005 1.85057 A17 1.93873 -0.00003 0.00000 -0.00007 -0.00007 1.93867 A18 1.92598 0.00000 0.00000 0.00005 0.00005 1.92603 A19 1.92273 0.00004 0.00000 0.00046 0.00046 1.92319 A20 1.95030 -0.00003 0.00000 -0.00030 -0.00030 1.95000 A21 1.87646 0.00000 0.00000 -0.00010 -0.00010 1.87636 A22 1.88523 -0.00002 0.00000 0.00000 0.00000 1.88522 A23 1.84930 0.00004 0.00000 0.00013 0.00013 1.84944 A24 1.96574 -0.00001 0.00000 -0.00042 -0.00042 1.96532 A25 1.93435 0.00002 0.00000 0.00050 0.00050 1.93486 A26 1.94075 0.00001 0.00000 -0.00002 -0.00002 1.94073 A27 1.88680 -0.00004 0.00000 -0.00017 -0.00017 1.88664 A28 1.91349 0.00002 0.00000 0.00001 0.00001 1.91350 A29 1.92044 -0.00003 0.00000 -0.00018 -0.00018 1.92026 A30 1.92619 0.00000 0.00000 -0.00014 -0.00014 1.92604 A31 1.90530 0.00000 0.00000 -0.00016 -0.00016 1.90513 A32 1.93391 0.00000 0.00000 0.00039 0.00039 1.93430 A33 1.86392 0.00001 0.00000 0.00007 0.00007 1.86400 A34 1.74692 -0.00004 0.00000 -0.00037 -0.00037 1.74655 A35 1.99686 0.00003 0.00000 0.00013 0.00013 1.99700 A36 1.90847 0.00000 0.00000 0.00012 0.00012 1.90858 A37 1.93572 -0.00001 0.00000 -0.00016 -0.00016 1.93555 A38 1.99520 0.00002 0.00000 0.00000 0.00000 1.99520 A39 1.88146 0.00000 0.00000 0.00025 0.00025 1.88172 A40 2.04462 -0.00002 0.00000 -0.00024 -0.00024 2.04438 A41 2.02483 0.00008 0.00000 0.00047 0.00047 2.02529 A42 2.15808 -0.00004 0.00000 0.00005 0.00005 2.15813 A43 1.96399 0.00002 0.00000 0.00003 0.00003 1.96402 D1 -1.23106 -0.00003 0.00000 -0.00001 -0.00001 -1.23107 D2 0.88664 0.00003 0.00000 0.00100 0.00100 0.88765 D3 0.87525 -0.00004 0.00000 -0.00023 -0.00023 0.87502 D4 2.99296 0.00002 0.00000 0.00078 0.00078 2.99374 D5 2.90903 -0.00002 0.00000 0.00027 0.00027 2.90930 D6 -1.25645 0.00004 0.00000 0.00128 0.00128 -1.25517 D7 0.26751 -0.00002 0.00000 -0.00097 -0.00097 0.26655 D8 2.36318 -0.00003 0.00000 -0.00127 -0.00127 2.36191 D9 -1.86739 -0.00004 0.00000 -0.00137 -0.00137 -1.86876 D10 -1.74175 0.00002 0.00000 -0.00084 -0.00084 -1.74259 D11 0.35392 0.00001 0.00000 -0.00114 -0.00114 0.35278 D12 2.40653 0.00000 0.00000 -0.00124 -0.00124 2.40529 D13 2.36494 0.00000 0.00000 -0.00084 -0.00084 2.36410 D14 -1.82258 0.00000 0.00000 -0.00114 -0.00114 -1.82372 D15 0.23003 -0.00001 0.00000 -0.00125 -0.00125 0.22879 D16 0.93705 0.00003 0.00000 0.00103 0.00103 0.93808 D17 -1.20616 0.00005 0.00000 0.00131 0.00131 -1.20485 D18 3.07942 0.00001 0.00000 0.00106 0.00106 3.08048 D19 -1.08768 -0.00001 0.00000 0.00004 0.00004 -1.08764 D20 3.05230 0.00001 0.00000 0.00032 0.00032 3.05262 D21 1.05469 -0.00003 0.00000 0.00007 0.00007 1.05476 D22 -1.49957 -0.00007 0.00000 -0.00072 -0.00072 -1.50029 D23 1.30326 -0.00004 0.00000 0.00009 0.00009 1.30335 D24 0.57273 0.00000 0.00000 0.00041 0.00041 0.57314 D25 -2.90762 0.00004 0.00000 0.00122 0.00122 -2.90640 D26 0.26916 0.00002 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FRENCH PROVERB. Job cpu time: 0 days 0 hours 14 minutes 32.8 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 10:43:22 2018.