Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379422/Gau-13452.inp" -scrdir="/scratch/webmo-13362/379422/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13453. 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 10-Jun-2019 ****************************************** -------------------------------------------- #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; ------ C7H16O ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 C 3 B13 2 A12 1 D11 0 H 14 B14 3 A13 2 D12 0 H 14 B15 3 A14 2 D13 0 H 14 B16 3 A15 2 D14 0 O 3 B17 2 A16 1 D15 0 H 18 B18 3 A17 2 D16 0 H 2 B19 1 A18 3 D17 0 H 2 B20 1 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.54 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.54 B14 1.09 B15 1.09 B16 1.09 B17 1.5 B18 1.05 B19 1.09 B20 1.09 B21 1.09 B22 1.09 B23 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 A20 109.47122 A21 109.47122 A22 109.47122 D1 178. D2 180. D3 180. D4 180. D5 -60. D6 60. D7 -60. D8 60. D9 -60. D10 60. D11 58. D12 180. D13 -60. D14 60. D15 -62. D16 -62. D17 120. D18 -120. D19 180. D20 -60. D21 60. 22 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,22) 1.09 estimate D2E/DX2 ! ! R3 R(1,23) 1.09 estimate D2E/DX2 ! ! R4 R(1,24) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,20) 1.09 estimate D2E/DX2 ! ! R7 R(2,21) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,14) 1.54 estimate D2E/DX2 ! ! R10 R(3,18) 1.5 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,12) 1.09 estimate D2E/DX2 ! ! R13 R(4,13) 1.09 estimate D2E/DX2 ! ! R14 R(5,6) 1.54 estimate D2E/DX2 ! ! R15 R(5,10) 1.09 estimate D2E/DX2 ! ! R16 R(5,11) 1.09 estimate D2E/DX2 ! ! R17 R(6,7) 1.09 estimate D2E/DX2 ! ! R18 R(6,8) 1.09 estimate D2E/DX2 ! ! R19 R(6,9) 1.09 estimate D2E/DX2 ! ! R20 R(14,15) 1.09 estimate D2E/DX2 ! ! R21 R(14,16) 1.09 estimate D2E/DX2 ! ! R22 R(14,17) 1.09 estimate D2E/DX2 ! ! R23 R(18,19) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,22) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,24) 109.4712 estimate D2E/DX2 ! ! A4 A(22,1,23) 109.4712 estimate D2E/DX2 ! ! A5 A(22,1,24) 109.4712 estimate D2E/DX2 ! ! A6 A(23,1,24) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,20) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,21) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,20) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,21) 109.4712 estimate D2E/DX2 ! ! A12 A(20,2,21) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,18) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,14) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,18) 109.4712 estimate D2E/DX2 ! ! A18 A(14,3,18) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A26 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A27 A(4,5,11) 109.4712 estimate D2E/DX2 ! ! A28 A(6,5,10) 109.4712 estimate D2E/DX2 ! ! A29 A(6,5,11) 109.4712 estimate D2E/DX2 ! ! A30 A(10,5,11) 109.4712 estimate D2E/DX2 ! ! A31 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A32 A(5,6,8) 109.4712 estimate D2E/DX2 ! ! A33 A(5,6,9) 109.4712 estimate D2E/DX2 ! ! A34 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A35 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A36 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A37 A(3,14,15) 109.4712 estimate D2E/DX2 ! ! A38 A(3,14,16) 109.4712 estimate D2E/DX2 ! ! A39 A(3,14,17) 109.4712 estimate D2E/DX2 ! ! A40 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A41 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A42 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A43 A(3,18,19) 109.4712 estimate D2E/DX2 ! ! D1 D(22,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(22,1,2,20) -60.0 estimate D2E/DX2 ! ! D3 D(22,1,2,21) 60.0 estimate D2E/DX2 ! ! D4 D(23,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(23,1,2,20) 60.0 estimate D2E/DX2 ! ! D6 D(23,1,2,21) 180.0 estimate D2E/DX2 ! ! D7 D(24,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(24,1,2,20) 180.0 estimate D2E/DX2 ! ! D9 D(24,1,2,21) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 178.0 estimate D2E/DX2 ! ! D11 D(1,2,3,14) 58.0 estimate D2E/DX2 ! ! D12 D(1,2,3,18) -62.0 estimate D2E/DX2 ! ! D13 D(20,2,3,4) 58.0 estimate D2E/DX2 ! ! D14 D(20,2,3,14) -62.0 estimate D2E/DX2 ! ! D15 D(20,2,3,18) 178.0 estimate D2E/DX2 ! ! D16 D(21,2,3,4) -62.0 estimate D2E/DX2 ! ! D17 D(21,2,3,14) 178.0 estimate D2E/DX2 ! ! D18 D(21,2,3,18) 58.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,12) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,13) 60.0 estimate D2E/DX2 ! ! D22 D(14,3,4,5) -60.0 estimate D2E/DX2 ! ! D23 D(14,3,4,12) 60.0 estimate D2E/DX2 ! ! D24 D(14,3,4,13) 180.0 estimate D2E/DX2 ! ! D25 D(18,3,4,5) 60.0 estimate D2E/DX2 ! ! D26 D(18,3,4,12) 180.0 estimate D2E/DX2 ! ! D27 D(18,3,4,13) -60.0 estimate D2E/DX2 ! ! D28 D(2,3,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(2,3,14,16) -60.0 estimate D2E/DX2 ! ! D30 D(2,3,14,17) 60.0 estimate D2E/DX2 ! ! D31 D(4,3,14,15) 60.0 estimate D2E/DX2 ! ! D32 D(4,3,14,16) -180.0 estimate D2E/DX2 ! ! D33 D(4,3,14,17) -60.0 estimate D2E/DX2 ! ! D34 D(18,3,14,15) -60.0 estimate D2E/DX2 ! ! D35 D(18,3,14,16) 60.0 estimate D2E/DX2 ! ! D36 D(18,3,14,17) 180.0 estimate D2E/DX2 ! ! D37 D(2,3,18,19) -62.0 estimate D2E/DX2 ! ! D38 D(4,3,18,19) 58.0 estimate D2E/DX2 ! ! D39 D(14,3,18,19) 178.0 estimate D2E/DX2 ! ! D40 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D41 D(3,4,5,10) -60.0 estimate D2E/DX2 ! ! D42 D(3,4,5,11) 60.0 estimate D2E/DX2 ! ! D43 D(12,4,5,6) 60.0 estimate D2E/DX2 ! ! D44 D(12,4,5,10) 180.0 estimate D2E/DX2 ! ! D45 D(12,4,5,11) -60.0 estimate D2E/DX2 ! ! D46 D(13,4,5,6) -60.0 estimate D2E/DX2 ! ! D47 D(13,4,5,10) 60.0 estimate D2E/DX2 ! ! D48 D(13,4,5,11) 180.0 estimate D2E/DX2 ! ! D49 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D50 D(4,5,6,8) -60.0 estimate D2E/DX2 ! ! D51 D(4,5,6,9) 60.0 estimate D2E/DX2 ! ! D52 D(10,5,6,7) 60.0 estimate D2E/DX2 ! ! D53 D(10,5,6,8) 180.0 estimate D2E/DX2 ! ! D54 D(10,5,6,9) -60.0 estimate D2E/DX2 ! ! D55 D(11,5,6,7) -60.0 estimate D2E/DX2 ! ! D56 D(11,5,6,8) 60.0 estimate D2E/DX2 ! ! D57 D(11,5,6,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 133 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.452221 0.050671 3.592499 5 6 0 2.904147 0.050671 4.105833 6 6 0 2.904441 0.101343 5.644999 7 1 0 3.932103 0.101343 6.008332 8 1 0 2.401068 1.008715 5.978754 9 1 0 2.380362 -0.770164 6.037321 10 1 0 3.407520 -0.856700 3.772078 11 1 0 3.428227 0.922178 3.713511 12 1 0 0.948847 0.958043 3.926254 13 1 0 0.928141 -0.820835 3.984821 14 6 0 2.192369 1.231303 1.499044 15 1 0 3.220031 1.231303 1.862377 16 1 0 2.192160 1.195438 0.409634 17 1 0 1.688996 2.138675 1.832799 18 8 0 2.144641 -1.248676 1.594038 19 1 0 1.660151 -2.087171 1.999865 20 1 0 -0.513831 0.889981 1.903333 21 1 0 -0.513831 -0.889981 1.903333 22 1 0 -1.027662 0.000000 -0.363333 23 1 0 0.513831 0.889981 -0.363333 24 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875250 2.514809 1.540000 0.000000 5 C 5.029364 3.875582 2.514809 1.540000 0.000000 6 C 6.349178 5.029619 3.875582 2.514809 1.540000 7 H 7.181348 5.952957 4.669429 3.462461 2.163046 8 H 6.521359 5.146374 4.162607 2.740870 2.163046 9 H 6.535175 5.146374 4.162607 2.740870 2.163046 10 H 5.154969 4.162607 2.740870 2.163046 1.090000 11 H 5.137442 4.162607 2.740870 2.163046 1.090000 12 H 4.151341 2.740870 2.163046 1.090000 2.163046 13 H 4.173010 2.740870 2.163046 1.090000 2.163046 14 C 2.927409 2.514809 1.540000 2.514809 2.948876 15 H 3.918310 3.462461 2.163046 2.740870 2.554754 16 H 2.530304 2.740870 2.163046 3.462461 3.934374 17 H 3.284172 2.740870 2.163046 2.740870 3.317082 18 O 2.949515 2.482257 1.500000 2.482257 2.928185 19 H 3.333443 2.706263 2.098214 2.673966 3.248538 20 H 2.163046 1.090000 2.163046 2.724533 4.151869 21 H 2.163046 1.090000 2.163046 2.757439 4.173536 22 H 1.090000 2.163046 3.462461 4.669154 5.952742 23 H 1.090000 2.163046 2.740870 4.151341 5.137265 24 H 1.090000 2.163046 2.740870 4.173010 5.154792 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 H 2.163046 2.488748 3.059760 2.488748 0.000000 11 H 2.163046 2.488748 2.488748 3.059760 1.779963 12 H 2.740870 3.737486 2.514809 3.080996 3.059760 13 H 2.740870 3.737486 3.080996 2.514809 2.488748 14 C 4.355778 4.963584 4.490089 4.963584 3.317082 15 H 3.960383 4.355778 4.202951 4.705430 2.835819 16 H 5.395687 5.964048 5.576164 5.964048 4.122426 17 H 4.490089 5.159199 4.355778 5.159199 3.960606 18 O 4.337065 4.950108 4.938350 4.475187 2.548012 19 H 4.429995 5.100900 5.095589 4.307466 2.776346 20 H 5.128996 6.102401 5.011964 5.312465 4.681890 21 H 5.164046 6.131890 5.358240 5.047827 4.343997 22 H 7.181348 8.075126 7.279819 7.292198 6.124247 23 H 6.514371 7.273559 6.617993 6.870836 5.340970 24 H 6.542003 7.298317 6.883951 6.668333 5.047393 11 12 13 14 15 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 14 C 2.554754 2.740870 3.462461 0.000000 15 H 1.888280 3.080996 3.737486 1.090000 0.000000 16 H 3.538097 3.737486 4.294772 1.090000 1.779963 17 H 2.835819 2.514809 3.737486 1.090000 1.779963 18 O 3.294293 3.426188 2.716389 2.482257 2.716389 19 H 3.888298 3.672909 2.465664 3.397992 3.669387 20 H 4.337925 2.497252 3.055940 2.757439 3.749654 21 H 4.701115 3.105935 2.533112 3.462198 4.294560 22 H 6.109502 4.819232 4.837911 3.918310 4.951039 23 H 5.011527 4.312126 4.690948 2.530304 3.520484 24 H 5.329004 4.690948 4.368396 3.284172 4.095992 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 O 2.716389 3.426188 0.000000 19 H 3.686108 4.229245 1.050000 0.000000 20 H 3.105935 2.533112 3.425930 3.687676 0.000000 21 H 3.728606 3.745688 2.700334 2.483702 1.779963 22 H 3.520484 4.095992 3.931158 4.143106 2.488748 23 H 1.872851 2.786260 3.326365 3.970162 2.488748 24 H 2.786260 3.921322 2.572840 2.886523 3.059760 21 22 23 24 21 H 0.000000 22 H 2.488748 0.000000 23 H 3.059760 1.779963 0.000000 24 H 2.488748 1.779963 1.779963 0.000000 Stoichiometry C7H16O Framework group C1[X(C7H16O)] Deg. of freedom 66 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 2.983061 -0.164997 -0.190116 2 6 0 1.626522 -0.699447 -0.685861 3 6 0 0.487408 0.028188 0.052088 4 6 0 -0.869299 -0.470306 -0.479371 5 6 0 -2.008413 0.257329 0.258578 6 6 0 -3.365121 -0.241164 -0.272881 7 1 0 -4.171376 0.273850 0.249433 8 1 0 -3.434625 -0.035622 -1.341067 9 1 0 -3.449627 -1.314550 -0.103172 10 1 0 -1.938908 0.051788 1.326764 11 1 0 -1.923906 1.330715 0.088868 12 1 0 -0.938804 -0.264764 -1.547557 13 1 0 -0.953806 -1.543691 -0.309662 14 6 0 0.606803 1.544715 -0.187686 15 1 0 -0.199452 2.059729 0.334629 16 1 0 1.567071 1.897544 0.188477 17 1 0 0.537298 1.750256 -1.255872 18 8 0 0.583057 -0.254668 1.522068 19 1 0 0.467427 -1.284926 1.688496 20 1 0 1.536171 -0.522872 -1.757663 21 1 0 1.562979 -1.769316 -0.487259 22 1 0 3.789317 -0.680011 -0.712431 23 1 0 3.046604 0.904872 -0.388719 24 1 0 3.073411 -0.341572 0.881685 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9750562 1.0113364 1.0097258 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.2977302957 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 2.66D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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) = -351.591218185 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14156 -10.23558 -10.17566 -10.17418 -10.16989 Alpha occ. eigenvalues -- -10.16972 -10.16659 -10.16323 -0.97795 -0.80348 Alpha occ. eigenvalues -- -0.76636 -0.71693 -0.67887 -0.62820 -0.57764 Alpha occ. eigenvalues -- -0.54894 -0.47355 -0.46434 -0.45910 -0.44657 Alpha occ. eigenvalues -- -0.41314 -0.40221 -0.38888 -0.37190 -0.36773 Alpha occ. eigenvalues -- -0.36397 -0.35865 -0.33797 -0.33171 -0.32608 Alpha occ. eigenvalues -- -0.30576 -0.29981 -0.25526 Alpha virt. eigenvalues -- 0.05068 0.10105 0.11082 0.11970 0.13270 Alpha virt. eigenvalues -- 0.14321 0.15222 0.16608 0.17169 0.17967 Alpha virt. eigenvalues -- 0.18618 0.18933 0.19790 0.20324 0.22152 Alpha virt. eigenvalues -- 0.22322 0.23929 0.24195 0.25192 0.26191 Alpha virt. eigenvalues -- 0.26514 0.28791 0.30049 0.49602 0.51362 Alpha virt. eigenvalues -- 0.53464 0.54853 0.55708 0.56693 0.58268 Alpha virt. eigenvalues -- 0.58491 0.60667 0.62014 0.65160 0.68343 Alpha virt. eigenvalues -- 0.68577 0.70190 0.72668 0.76850 0.78699 Alpha virt. eigenvalues -- 0.81830 0.82208 0.84279 0.86170 0.87292 Alpha virt. eigenvalues -- 0.89495 0.90210 0.91606 0.92173 0.92758 Alpha virt. eigenvalues -- 0.93037 0.93838 0.95128 0.96565 0.97509 Alpha virt. eigenvalues -- 0.98496 0.99613 1.00250 1.02464 1.05039 Alpha virt. eigenvalues -- 1.08547 1.13105 1.15163 1.20878 1.31644 Alpha virt. eigenvalues -- 1.36291 1.37562 1.42541 1.45983 1.47349 Alpha virt. eigenvalues -- 1.52743 1.54355 1.62781 1.66475 1.71528 Alpha virt. eigenvalues -- 1.75187 1.81533 1.83020 1.86914 1.87276 Alpha virt. eigenvalues -- 1.87578 1.91112 1.94278 1.96641 1.97306 Alpha virt. eigenvalues -- 2.00077 2.02344 2.02947 2.11066 2.14497 Alpha virt. eigenvalues -- 2.15495 2.21102 2.23591 2.24767 2.26873 Alpha virt. eigenvalues -- 2.29208 2.29924 2.32964 2.34205 2.35321 Alpha virt. eigenvalues -- 2.36879 2.40426 2.41257 2.54384 2.55530 Alpha virt. eigenvalues -- 2.60632 2.63459 2.71398 2.80053 2.86986 Alpha virt. eigenvalues -- 2.98293 3.76421 4.15534 4.21078 4.29160 Alpha virt. eigenvalues -- 4.35729 4.44130 4.49024 4.68706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096297 0.363395 -0.039942 0.005227 -0.000182 0.000002 2 C 0.363395 5.100022 0.377950 -0.068615 0.005181 -0.000123 3 C -0.039942 0.377950 4.647488 0.377721 -0.036060 0.004335 4 C 0.005227 -0.068615 0.377721 5.119387 0.379607 -0.048994 5 C -0.000182 0.005181 -0.036060 0.379607 4.993897 0.358814 6 C 0.000002 -0.000123 0.004335 -0.048994 0.358814 5.081365 7 H 0.000000 0.000002 -0.000146 0.004653 -0.031010 0.372030 8 H 0.000000 -0.000006 0.000045 -0.005104 -0.035020 0.376868 9 H 0.000000 -0.000005 0.000008 -0.005488 -0.035804 0.378239 10 H 0.000000 0.000502 -0.005745 -0.038350 0.375995 -0.037709 11 H 0.000000 0.000067 -0.007331 -0.040824 0.382094 -0.036789 12 H -0.000079 -0.000876 -0.027311 0.349750 -0.038345 -0.003721 13 H 0.000003 -0.007219 -0.030782 0.357131 -0.040113 -0.003620 14 C -0.012979 -0.068247 0.381509 -0.065090 -0.013515 0.000438 15 H 0.000400 0.005928 -0.027473 -0.008215 -0.000055 -0.000141 16 H -0.000683 -0.008857 -0.027145 0.005721 0.000410 -0.000006 17 H -0.000610 -0.001281 -0.029580 -0.001977 -0.000442 -0.000049 18 O -0.008019 -0.045011 0.211819 -0.043822 -0.008277 0.000272 19 H 0.000049 -0.004609 -0.017565 -0.004901 -0.000052 -0.000066 20 H -0.037679 0.352266 -0.028731 -0.001065 -0.000068 -0.000007 21 H -0.038731 0.360603 -0.030817 -0.007156 -0.000024 -0.000002 22 H 0.365896 -0.030845 0.004655 -0.000127 0.000002 0.000000 23 H 0.382179 -0.037001 -0.009372 0.000093 -0.000001 0.000000 24 H 0.375063 -0.035286 -0.007096 0.000494 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000079 2 C 0.000002 -0.000006 -0.000005 0.000502 0.000067 -0.000876 3 C -0.000146 0.000045 0.000008 -0.005745 -0.007331 -0.027311 4 C 0.004653 -0.005104 -0.005488 -0.038350 -0.040824 0.349750 5 C -0.031010 -0.035020 -0.035804 0.375995 0.382094 -0.038345 6 C 0.372030 0.376868 0.378239 -0.037709 -0.036789 -0.003721 7 H 0.578388 -0.029929 -0.029780 -0.002060 -0.002525 0.000011 8 H -0.029929 0.581694 -0.031819 0.004984 -0.004569 0.005133 9 H -0.029780 -0.031819 0.581240 -0.004344 0.005162 -0.000356 10 H -0.002060 0.004984 -0.004344 0.577245 -0.035165 0.005896 11 H -0.002525 -0.004569 0.005162 -0.035165 0.596795 -0.004676 12 H 0.000011 0.005133 -0.000356 0.005896 -0.004676 0.615836 13 H -0.000017 -0.000339 0.005294 -0.004926 0.005714 -0.033445 14 C 0.000003 -0.000007 -0.000005 -0.001382 0.000848 -0.003835 15 H 0.000020 0.000023 0.000000 0.001601 0.004858 0.000447 16 H 0.000000 0.000000 0.000000 -0.000078 -0.000048 -0.000135 17 H 0.000000 0.000006 0.000000 0.000081 0.000419 0.002533 18 O 0.000003 -0.000005 0.000006 0.014963 -0.000178 0.003393 19 H 0.000001 0.000002 -0.000002 -0.000122 0.000041 0.000024 20 H 0.000000 0.000001 0.000000 -0.000023 -0.000004 0.002477 21 H 0.000000 0.000000 0.000000 -0.000013 0.000005 0.000020 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 23 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000005 24 H 0.000000 0.000000 0.000000 -0.000007 0.000000 -0.000021 13 14 15 16 17 18 1 C 0.000003 -0.012979 0.000400 -0.000683 -0.000610 -0.008019 2 C -0.007219 -0.068247 0.005928 -0.008857 -0.001281 -0.045011 3 C -0.030782 0.381509 -0.027473 -0.027145 -0.029580 0.211819 4 C 0.357131 -0.065090 -0.008215 0.005721 -0.001977 -0.043822 5 C -0.040113 -0.013515 -0.000055 0.000410 -0.000442 -0.008277 6 C -0.003620 0.000438 -0.000141 -0.000006 -0.000049 0.000272 7 H -0.000017 0.000003 0.000020 0.000000 0.000000 0.000003 8 H -0.000339 -0.000007 0.000023 0.000000 0.000006 -0.000005 9 H 0.005294 -0.000005 0.000000 0.000000 0.000000 0.000006 10 H -0.004926 -0.001382 0.001601 -0.000078 0.000081 0.014963 11 H 0.005714 0.000848 0.004858 -0.000048 0.000419 -0.000178 12 H -0.033445 -0.003835 0.000447 -0.000135 0.002533 0.003393 13 H 0.622451 0.006487 -0.000095 -0.000188 0.000020 -0.002438 14 C 0.006487 5.186613 0.362597 0.363183 0.366758 -0.042887 15 H -0.000095 0.362597 0.550629 -0.023087 -0.028922 0.000603 16 H -0.000188 0.363183 -0.023087 0.552679 -0.029343 0.000630 17 H 0.000020 0.366758 -0.028922 -0.029343 0.572584 0.002547 18 O -0.002438 -0.042887 0.000603 0.000630 0.002547 8.338025 19 H 0.005085 0.006134 -0.000148 -0.000158 -0.000212 0.210580 20 H 0.000084 -0.003334 -0.000147 0.000389 0.002341 0.003460 21 H 0.005627 0.006435 -0.000193 -0.000082 0.000017 -0.002428 22 H -0.000002 0.000441 -0.000005 -0.000058 -0.000058 0.000190 23 H 0.000006 0.001736 -0.000095 0.004461 0.000524 -0.000175 24 H -0.000009 -0.001493 -0.000081 0.001626 0.000089 0.015002 19 20 21 22 23 24 1 C 0.000049 -0.037679 -0.038731 0.365896 0.382179 0.375063 2 C -0.004609 0.352266 0.360603 -0.030845 -0.037001 -0.035286 3 C -0.017565 -0.028731 -0.030817 0.004655 -0.009372 -0.007096 4 C -0.004901 -0.001065 -0.007156 -0.000127 0.000093 0.000494 5 C -0.000052 -0.000068 -0.000024 0.000002 -0.000001 0.000001 6 C -0.000066 -0.000007 -0.000002 0.000000 0.000000 0.000000 7 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000002 0.000001 0.000000 0.000000 0.000000 0.000000 9 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000122 -0.000023 -0.000013 0.000000 0.000000 -0.000007 11 H 0.000041 -0.000004 0.000005 0.000000 -0.000002 0.000000 12 H 0.000024 0.002477 0.000020 -0.000005 -0.000005 -0.000021 13 H 0.005085 0.000084 0.005627 -0.000002 0.000006 -0.000009 14 C 0.006134 -0.003334 0.006435 0.000441 0.001736 -0.001493 15 H -0.000148 -0.000147 -0.000193 -0.000005 -0.000095 -0.000081 16 H -0.000158 0.000389 -0.000082 -0.000058 0.004461 0.001626 17 H -0.000212 0.002341 0.000017 -0.000058 0.000524 0.000089 18 O 0.210580 0.003460 -0.002428 0.000190 -0.000175 0.015002 19 H 0.433661 0.000003 0.004895 -0.000035 0.000033 -0.000233 20 H 0.000003 0.614970 -0.032602 -0.002806 -0.003901 0.005506 21 H 0.004895 -0.032602 0.617969 -0.002635 0.005261 -0.004064 22 H -0.000035 -0.002806 -0.002635 0.588953 -0.028647 -0.028892 23 H 0.000033 -0.003901 0.005261 -0.028647 0.569368 -0.029987 24 H -0.000233 0.005506 -0.004064 -0.028892 -0.029987 0.548675 Mulliken charges: 1 1 C -0.449606 2 C -0.257935 3 C 0.319568 4 C -0.260056 5 C -0.257033 6 C -0.441137 7 H 0.140355 8 H 0.138043 9 H 0.137651 10 H 0.148656 11 H 0.136106 12 H 0.127289 13 H 0.115291 14 C -0.470406 15 H 0.161551 16 H 0.160768 17 H 0.144554 18 O -0.648251 19 H 0.367595 20 H 0.128871 21 H 0.117913 22 H 0.133976 23 H 0.145524 24 H 0.160714 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009392 2 C -0.011151 3 C 0.319568 4 C -0.017476 5 C 0.027728 6 C -0.025088 14 C -0.003533 18 O -0.280656 Electronic spatial extent (au): = 1355.8974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2210 Y= -0.9341 Z= -1.0412 Tot= 1.4162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3249 YY= -49.9447 ZZ= -54.4365 XY= -0.6877 XZ= -1.3224 YZ= -3.0192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0895 YY= 3.2907 ZZ= -1.2012 XY= -0.6877 XZ= -1.3224 YZ= -3.0192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6773 YYY= -5.5742 ZZZ= 2.4443 XYY= 1.9848 XXY= 1.3390 XXZ= 3.2850 XZZ= -0.8712 YZZ= -4.4320 YYZ= 7.5607 XYZ= -0.7115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1409.8182 YYYY= -255.8422 ZZZZ= -223.5708 XXXY= -10.3661 XXXZ= -7.4766 YYYX= -1.8634 YYYZ= -9.6751 ZZZX= 1.8262 ZZZY= -14.6226 XXYY= -266.1710 XXZZ= -264.1770 YYZZ= -74.0825 XXYZ= -1.2270 YYXZ= 2.2413 ZZXY= -3.4241 N-N= 4.172977302957D+02 E-N=-1.650435373863D+03 KE= 3.481589792637D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010589094 -0.002081674 0.009051511 2 6 0.015252529 -0.002270415 -0.019829867 3 6 -0.010101874 -0.015292972 0.007270916 4 6 0.025938400 -0.002821344 -0.014562144 5 6 -0.014661031 -0.001329450 0.022317784 6 6 0.006447229 -0.000059749 -0.013847928 7 1 0.001931485 0.000123396 0.006252248 8 1 -0.001193948 0.002124159 0.005309283 9 1 -0.001199966 -0.001778500 0.005252382 10 1 0.002720804 0.000109608 -0.004284863 11 1 0.003945524 -0.000801263 0.001445947 12 1 -0.004940672 0.001987552 0.002373769 13 1 -0.005382221 -0.002696405 0.003251374 14 6 0.005917533 -0.019263016 -0.003431076 15 1 0.001077566 0.003435907 -0.005184681 16 1 0.005563818 0.003645872 0.000664943 17 1 -0.001218010 0.002427697 0.000686709 18 8 -0.028153485 -0.014773405 0.021590466 19 1 0.021423577 0.050665051 -0.018857029 20 1 -0.003523743 0.001666314 0.004310022 21 1 -0.004280294 -0.002350166 0.004525239 22 1 -0.002328732 0.000282034 -0.005283019 23 1 -0.004146092 -0.000648172 -0.006150982 24 1 0.001500699 -0.000301059 -0.002871003 ------------------------------------------------------------------- Cartesian Forces: Max 0.050665051 RMS 0.011080188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057632466 RMS 0.008992010 Search for a local minimum. Step number 1 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00369 0.03840 0.03840 0.03840 Eigenvalues --- 0.04739 0.04896 0.04896 0.04896 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05848 0.05848 0.07655 0.07655 0.07655 Eigenvalues --- 0.11701 0.11701 0.11701 0.15972 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21948 0.21948 0.21948 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.39877 RFO step: Lambda=-3.75417183D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.15588427 RMS(Int)= 0.00660312 Iteration 2 RMS(Cart)= 0.01404834 RMS(Int)= 0.00061471 Iteration 3 RMS(Cart)= 0.00010917 RMS(Int)= 0.00061285 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00061285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00526 0.00000 0.01430 0.01430 2.92448 R2 2.05980 0.00395 0.00000 0.00900 0.00900 2.06880 R3 2.05980 -0.00043 0.00000 -0.00098 -0.00098 2.05882 R4 2.05980 0.00191 0.00000 0.00435 0.00435 2.06415 R5 2.91018 0.01306 0.00000 0.03551 0.03551 2.94569 R6 2.05980 0.00446 0.00000 0.01015 0.01015 2.06995 R7 2.05980 0.00544 0.00000 0.01239 0.01239 2.07219 R8 2.91018 0.01334 0.00000 0.03628 0.03628 2.94646 R9 2.91018 0.00027 0.00000 0.00074 0.00074 2.91091 R10 2.83459 -0.03382 0.00000 -0.08215 -0.08215 2.75243 R11 2.91018 0.00557 0.00000 0.01516 0.01516 2.92533 R12 2.05980 0.00466 0.00000 0.01061 0.01061 2.07041 R13 2.05980 0.00591 0.00000 0.01346 0.01346 2.07326 R14 2.91018 0.00298 0.00000 0.00811 0.00811 2.91829 R15 2.05980 0.00248 0.00000 0.00564 0.00564 2.06544 R16 2.05980 0.00073 0.00000 0.00167 0.00167 2.06147 R17 2.05980 0.00390 0.00000 0.00888 0.00888 2.06868 R18 2.05980 0.00395 0.00000 0.00898 0.00898 2.06878 R19 2.05980 0.00389 0.00000 0.00886 0.00886 2.06866 R20 2.05980 -0.00071 0.00000 -0.00162 -0.00162 2.05819 R21 2.05980 -0.00079 0.00000 -0.00179 -0.00179 2.05801 R22 2.05980 0.00279 0.00000 0.00635 0.00635 2.06616 R23 1.98421 -0.05763 0.00000 -0.11592 -0.11592 1.86829 A1 1.91063 0.00388 0.00000 0.01570 0.01554 1.92617 A2 1.91063 0.00840 0.00000 0.03791 0.03762 1.94826 A3 1.91063 0.00137 0.00000 0.00704 0.00687 1.91751 A4 1.91063 -0.00663 0.00000 -0.03134 -0.03162 1.87902 A5 1.91063 -0.00294 0.00000 -0.01428 -0.01431 1.89633 A6 1.91063 -0.00408 0.00000 -0.01503 -0.01532 1.89531 A7 1.91063 0.03313 0.00000 0.12403 0.12339 2.03402 A8 1.91063 -0.00679 0.00000 -0.00302 -0.00473 1.90590 A9 1.91063 -0.00990 0.00000 -0.03539 -0.03428 1.87635 A10 1.91063 -0.00891 0.00000 -0.01812 -0.02086 1.88977 A11 1.91063 -0.01081 0.00000 -0.04359 -0.04321 1.86742 A12 1.91063 0.00328 0.00000 -0.02390 -0.02532 1.88531 A13 1.91063 -0.00858 0.00000 -0.02525 -0.02710 1.88354 A14 1.91063 0.00834 0.00000 0.05063 0.05043 1.96107 A15 1.91063 0.00121 0.00000 -0.00853 -0.00806 1.90258 A16 1.91063 0.00707 0.00000 0.04526 0.04504 1.95567 A17 1.91063 0.00229 0.00000 -0.00338 -0.00304 1.90759 A18 1.91063 -0.01033 0.00000 -0.05872 -0.05817 1.85246 A19 1.91063 0.03460 0.00000 0.12925 0.12866 2.03929 A20 1.91063 -0.00910 0.00000 -0.01814 -0.02057 1.89006 A21 1.91063 -0.01077 0.00000 -0.04072 -0.04026 1.87037 A22 1.91063 -0.00776 0.00000 -0.00896 -0.01078 1.89986 A23 1.91063 -0.01056 0.00000 -0.03796 -0.03716 1.87348 A24 1.91063 0.00358 0.00000 -0.02348 -0.02502 1.88562 A25 1.91063 0.00919 0.00000 0.03674 0.03660 1.94723 A26 1.91063 -0.00372 0.00000 -0.01308 -0.01318 1.89745 A27 1.91063 0.00013 0.00000 0.01042 0.01046 1.92109 A28 1.91063 -0.00099 0.00000 0.00073 0.00070 1.91133 A29 1.91063 -0.00430 0.00000 -0.01648 -0.01687 1.89377 A30 1.91063 -0.00031 0.00000 -0.01833 -0.01842 1.89222 A31 1.91063 0.00596 0.00000 0.02703 0.02675 1.93738 A32 1.91063 0.00424 0.00000 0.01870 0.01848 1.92911 A33 1.91063 0.00390 0.00000 0.01693 0.01674 1.92737 A34 1.91063 -0.00489 0.00000 -0.02093 -0.02121 1.88942 A35 1.91063 -0.00484 0.00000 -0.02120 -0.02144 1.88919 A36 1.91063 -0.00437 0.00000 -0.02053 -0.02065 1.88998 A37 1.91063 0.00680 0.00000 0.02952 0.02932 1.93995 A38 1.91063 0.00729 0.00000 0.03195 0.03174 1.94237 A39 1.91063 -0.00190 0.00000 -0.00732 -0.00730 1.90333 A40 1.91063 -0.00762 0.00000 -0.03606 -0.03647 1.87417 A41 1.91063 -0.00223 0.00000 -0.00908 -0.00906 1.90157 A42 1.91063 -0.00234 0.00000 -0.00902 -0.00901 1.90162 A43 1.91063 -0.01536 0.00000 -0.06824 -0.06824 1.84239 D1 3.14159 -0.00223 0.00000 -0.03594 -0.03658 3.10501 D2 -1.04720 0.00299 0.00000 0.01597 0.01634 -1.03085 D3 1.04720 -0.00322 0.00000 -0.03683 -0.03675 1.01045 D4 -1.04720 -0.00283 0.00000 -0.04150 -0.04208 -1.08928 D5 1.04720 0.00239 0.00000 0.01041 0.01084 1.05804 D6 3.14159 -0.00382 0.00000 -0.04239 -0.04225 3.09934 D7 1.04720 -0.00184 0.00000 -0.03238 -0.03289 1.01431 D8 3.14159 0.00337 0.00000 0.01953 0.02003 -3.12156 D9 -1.04720 -0.00283 0.00000 -0.03327 -0.03306 -1.08026 D10 3.10669 0.00624 0.00000 0.07620 0.07622 -3.10028 D11 1.01229 -0.00228 0.00000 0.00522 0.00581 1.01810 D12 -1.08210 0.00453 0.00000 0.05137 0.05185 -1.03026 D13 1.01229 -0.00027 0.00000 0.01504 0.01495 1.02724 D14 -1.08210 -0.00879 0.00000 -0.05593 -0.05546 -1.13756 D15 3.10669 -0.00198 0.00000 -0.00979 -0.00942 3.09726 D16 -1.08210 0.00778 0.00000 0.08211 0.08116 -1.00094 D17 3.10669 -0.00073 0.00000 0.01113 0.01075 3.11744 D18 1.01229 0.00608 0.00000 0.05728 0.05679 1.06908 D19 3.14159 -0.00635 0.00000 -0.07212 -0.07212 3.06947 D20 -1.04720 -0.00024 0.00000 -0.01505 -0.01485 -1.06205 D21 1.04720 -0.00802 0.00000 -0.07985 -0.07902 0.96817 D22 -1.04720 0.00294 0.00000 0.00215 0.00154 -1.04566 D23 1.04720 0.00905 0.00000 0.05922 0.05881 1.10600 D24 3.14159 0.00128 0.00000 -0.00558 -0.00537 3.13623 D25 1.04720 -0.00398 0.00000 -0.04413 -0.04454 1.00265 D26 3.14159 0.00213 0.00000 0.01294 0.01273 -3.12887 D27 -1.04720 -0.00565 0.00000 -0.05186 -0.05144 -1.09864 D28 3.14159 -0.00020 0.00000 0.01548 0.01638 -3.12521 D29 -1.04720 -0.00091 0.00000 0.00897 0.01009 -1.03711 D30 1.04720 -0.00047 0.00000 0.01301 0.01402 1.06122 D31 1.04720 0.00086 0.00000 -0.01232 -0.01342 1.03378 D32 3.14159 0.00016 0.00000 -0.01883 -0.01971 3.12188 D33 -1.04720 0.00059 0.00000 -0.01479 -0.01578 -1.06298 D34 -1.04720 0.00005 0.00000 0.00007 -0.00006 -1.04726 D35 1.04720 -0.00065 0.00000 -0.00644 -0.00636 1.04084 D36 3.14159 -0.00021 0.00000 -0.00240 -0.00242 3.13917 D37 -1.08210 0.00445 0.00000 0.02224 0.02293 -1.05918 D38 1.01229 -0.00391 0.00000 -0.01598 -0.01657 0.99572 D39 3.10669 -0.00018 0.00000 0.00142 0.00134 3.10802 D40 3.14159 0.00148 0.00000 0.03039 0.03107 -3.11052 D41 -1.04720 0.00362 0.00000 0.04578 0.04628 -1.00092 D42 1.04720 0.00104 0.00000 0.02169 0.02208 1.06927 D43 1.04720 -0.00381 0.00000 -0.02106 -0.02116 1.02604 D44 3.14159 -0.00168 0.00000 -0.00567 -0.00595 3.13564 D45 -1.04720 -0.00425 0.00000 -0.02975 -0.03015 -1.07735 D46 -1.04720 0.00302 0.00000 0.03643 0.03633 -1.01087 D47 1.04720 0.00515 0.00000 0.05182 0.05153 1.09873 D48 3.14159 0.00258 0.00000 0.02773 0.02733 -3.11426 D49 3.14159 -0.00095 0.00000 -0.00661 -0.00650 3.13510 D50 -1.04720 -0.00070 0.00000 -0.00425 -0.00408 -1.05128 D51 1.04720 -0.00105 0.00000 -0.00757 -0.00747 1.03972 D52 1.04720 -0.00141 0.00000 -0.01355 -0.01357 1.03362 D53 3.14159 -0.00116 0.00000 -0.01118 -0.01116 3.13043 D54 -1.04720 -0.00152 0.00000 -0.01450 -0.01455 -1.06175 D55 -1.04720 0.00220 0.00000 0.01855 0.01843 -1.02876 D56 1.04720 0.00246 0.00000 0.02092 0.02085 1.06805 D57 3.14159 0.00210 0.00000 0.01760 0.01746 -3.12414 Item Value Threshold Converged? Maximum Force 0.057632 0.000450 NO RMS Force 0.008992 0.000300 NO Maximum Displacement 0.615899 0.001800 NO RMS Displacement 0.161760 0.001200 NO Predicted change in Energy=-2.139079D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193137 -0.072409 -0.008053 2 6 0 0.053624 0.014623 1.517236 3 6 0 1.541083 0.069215 1.980177 4 6 0 1.557775 0.092097 3.539119 5 6 0 2.945298 0.047056 4.224040 6 6 0 2.818441 0.030708 5.763028 7 1 0 3.804172 -0.007777 6.237600 8 1 0 2.303077 0.930012 6.115352 9 1 0 2.246322 -0.843419 6.090018 10 1 0 3.471529 -0.851362 3.891567 11 1 0 3.534219 0.918444 3.934418 12 1 0 1.025788 0.988842 3.875589 13 1 0 0.995252 -0.785273 3.881853 14 6 0 2.299296 1.266276 1.376059 15 1 0 3.339442 1.276095 1.698914 16 1 0 2.296816 1.227419 0.287702 17 1 0 1.818340 2.193396 1.699435 18 8 0 2.228764 -1.125142 1.508933 19 1 0 1.755259 -1.885977 1.926502 20 1 0 -0.462767 0.894454 1.916071 21 1 0 -0.391980 -0.876690 1.974869 22 1 0 -1.265468 -0.142652 -0.217042 23 1 0 0.187911 0.806348 -0.527244 24 1 0 0.300632 -0.958147 -0.413985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547569 0.000000 3 C 2.642089 1.558791 0.000000 4 C 3.959190 2.521208 1.559200 0.000000 5 C 5.270167 3.961013 2.647118 1.548020 0.000000 6 C 6.510423 5.066678 3.992880 2.557111 1.544294 7 H 7.415581 6.029010 4.822153 3.512560 2.189771 8 H 6.688201 5.200063 4.292002 2.809725 2.183832 9 H 6.613008 5.143394 4.268613 2.802922 2.182519 10 H 5.407734 4.250819 2.868362 2.162589 1.092983 11 H 5.515256 4.332921 2.917677 2.178404 1.090883 12 H 4.206507 2.730574 2.168831 1.095616 2.166310 13 H 4.129384 2.667942 2.155099 1.097122 2.147683 14 C 3.149613 2.574803 1.540390 2.570482 3.164619 15 H 4.148652 3.524333 2.183979 2.821798 2.835868 16 H 2.824339 2.830996 2.185644 3.522336 4.160354 17 H 3.477848 2.809711 2.160517 2.804958 3.500063 18 O 3.045504 2.455681 1.456526 2.460397 3.042906 19 H 3.290559 2.583668 1.967620 2.559748 3.229782 20 H 2.170203 1.095369 2.168074 2.713053 4.202346 21 H 2.149043 1.096554 2.152092 2.680853 4.129105 22 H 1.094762 2.184595 3.570628 4.704738 6.122888 23 H 1.089482 2.196534 2.943060 4.349942 5.545666 24 H 1.092300 2.176444 2.885516 4.279072 5.432860 6 7 8 9 10 6 C 0.000000 7 H 1.094699 0.000000 8 H 1.094751 1.774170 0.000000 9 H 1.094688 1.773972 1.774521 0.000000 10 H 2.169548 2.515186 3.079577 2.516820 0.000000 11 H 2.155048 2.497081 2.504460 3.067483 1.771434 12 H 2.773816 3.780446 2.579044 3.122592 3.060761 13 H 2.743841 3.747543 3.105017 2.538611 2.477178 14 C 4.587117 5.246185 4.751209 5.164787 3.490889 15 H 4.282459 4.739618 4.549588 4.996904 3.057981 16 H 5.628801 6.260920 5.835237 6.160989 4.323092 17 H 4.710649 5.420668 4.618597 5.355617 4.099882 18 O 4.447588 5.107907 5.044629 4.589773 2.701179 19 H 4.418480 5.129449 5.077043 4.320062 2.806687 20 H 5.129470 6.139740 5.028432 5.270787 4.735942 21 H 5.047804 6.044302 5.260334 4.888373 4.312897 22 H 7.243591 8.208645 7.347404 7.252775 6.310474 23 H 6.862130 7.713836 6.972325 7.123689 5.749439 24 H 6.743344 7.577703 7.085703 6.789766 5.348250 11 12 13 14 15 11 H 0.000000 12 H 2.510109 0.000000 13 H 3.058066 1.774389 0.000000 14 C 2.862031 2.818943 3.491187 0.000000 15 H 2.272296 3.189581 3.809158 1.089145 0.000000 16 H 3.863311 3.813838 4.320060 1.089053 1.755266 17 H 3.092716 2.610505 3.783239 1.093363 1.776287 18 O 3.429787 3.393691 2.695888 2.396145 2.652478 19 H 3.880877 3.549035 2.369084 3.245869 3.544028 20 H 4.477745 2.462603 2.968435 2.838812 3.827480 21 H 4.741032 3.017120 2.359949 3.491969 4.316729 22 H 6.434092 4.824910 4.724909 4.150974 5.185454 23 H 5.578241 4.485564 4.756595 2.879591 3.886977 24 H 5.734657 4.766242 4.355067 3.485251 4.323257 16 17 18 19 20 16 H 0.000000 17 H 1.776243 0.000000 18 O 2.651525 3.349244 0.000000 19 H 3.559801 4.086175 0.988656 0.000000 20 H 3.221451 2.633938 3.389524 3.556761 0.000000 21 H 3.808337 3.792995 2.673411 2.373107 1.773534 22 H 3.849899 4.317392 4.019196 4.093746 2.504015 23 H 2.299764 3.088738 3.470123 3.965610 2.530007 24 H 3.042008 4.086833 2.728222 2.907695 3.073121 21 22 23 24 21 H 0.000000 22 H 2.471087 0.000000 23 H 3.070743 1.763274 0.000000 24 H 2.488569 1.776651 1.771715 0.000000 Stoichiometry C7H16O Framework group C1[X(C7H16O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.075932 -0.459274 -0.114543 2 6 0 1.610459 -0.875680 -0.386506 3 6 0 0.507881 0.145185 0.028208 4 6 0 -0.879750 -0.497113 -0.276807 5 6 0 -2.131441 0.307414 0.150243 6 6 0 -3.434267 -0.458024 -0.168492 7 1 0 -4.312815 0.115970 0.143037 8 1 0 -3.513561 -0.650069 -1.243346 9 1 0 -3.450146 -1.419648 0.354356 10 1 0 -2.074781 0.500093 1.224616 11 1 0 -2.156431 1.265465 -0.370852 12 1 0 -0.937253 -0.696818 -1.352532 13 1 0 -0.914003 -1.459083 0.249612 14 6 0 0.679739 1.508458 -0.668034 15 1 0 -0.090266 2.210948 -0.352065 16 1 0 1.644415 1.954765 -0.430871 17 1 0 0.609818 1.367950 -1.750074 18 8 0 0.614630 0.404255 1.457527 19 1 0 0.471751 -0.469802 1.896902 20 1 0 1.490640 -1.096465 -1.452682 21 1 0 1.420207 -1.798462 0.174482 22 1 0 3.760644 -1.261259 -0.408644 23 1 0 3.350818 0.432676 -0.676535 24 1 0 3.212611 -0.256093 0.949956 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8455492 0.9710446 0.9440658 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.8681781461 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 2.82D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/379422/Gau-13453.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983683 0.179871 -0.000063 0.003659 Ang= 20.73 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) = -351.607001483 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0101 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 0.003230793 -0.001242997 0.010228380 2 6 0.005490570 0.001664133 -0.009040307 3 6 0.001570612 -0.006467410 -0.000903864 4 6 0.010768811 0.000917240 -0.004849507 5 6 -0.010169596 -0.000868907 0.004220333 6 6 0.000717059 -0.000397154 -0.008715023 7 1 0.000225117 -0.000054376 0.000814827 8 1 -0.000601046 0.000405669 0.001806455 9 1 -0.000681374 -0.000482123 0.002065884 10 1 0.002873923 0.000334381 -0.002218001 11 1 0.003273351 0.001281729 -0.002533792 12 1 -0.003111608 -0.000087489 0.001653154 13 1 -0.004221067 0.000353282 0.001705813 14 6 -0.005649618 -0.006380328 0.004208615 15 1 0.002276572 -0.000334930 0.001718323 16 1 -0.001128983 -0.000646797 -0.002782531 17 1 0.000609050 0.002437919 -0.000573000 18 8 -0.010385767 -0.002994089 0.008801108 19 1 0.008196061 0.010707923 -0.007323652 20 1 -0.002272132 -0.000251130 0.002241915 21 1 -0.002701083 0.000557299 0.003593970 22 1 -0.000424183 -0.000544269 0.000277985 23 1 0.001245441 0.002428118 -0.002437751 24 1 0.000869096 -0.000335696 -0.001959335 ------------------------------------------------------------------- Cartesian Forces: Max 0.010768811 RMS 0.004222883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015257453 RMS 0.002538848 Search for a local minimum. Step number 2 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.58D-02 DEPred=-2.14D-02 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1768D+00 Trust test= 7.38D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00245 0.00369 0.03123 0.03197 0.03601 Eigenvalues --- 0.04385 0.04713 0.04801 0.04887 0.05436 Eigenvalues --- 0.05444 0.05471 0.05531 0.05581 0.05612 Eigenvalues --- 0.05994 0.06200 0.08032 0.08842 0.08895 Eigenvalues --- 0.12005 0.12590 0.12622 0.15705 0.15760 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16316 0.16934 Eigenvalues --- 0.21947 0.22053 0.25268 0.28285 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.30286 0.33529 Eigenvalues --- 0.34510 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.36090 Eigenvalues --- 0.38116 RFO step: Lambda=-3.56132425D-03 EMin= 2.36787942D-03 Quartic linear search produced a step of 0.01716. Iteration 1 RMS(Cart)= 0.03974456 RMS(Int)= 0.00061243 Iteration 2 RMS(Cart)= 0.00094288 RMS(Int)= 0.00004631 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00004631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92448 -0.00682 0.00025 -0.02318 -0.02293 2.90155 R2 2.06880 0.00039 0.00015 0.00160 0.00175 2.07055 R3 2.05882 0.00356 -0.00002 0.01021 0.01019 2.06901 R4 2.06415 0.00139 0.00007 0.00424 0.00431 2.06846 R5 2.94569 -0.00614 0.00061 -0.01973 -0.01912 2.92657 R6 2.06995 0.00169 0.00017 0.00538 0.00555 2.07550 R7 2.07219 0.00214 0.00021 0.00680 0.00702 2.07920 R8 2.94646 -0.00603 0.00062 -0.01928 -0.01866 2.92780 R9 2.91091 -0.00675 0.00001 -0.02364 -0.02363 2.88729 R10 2.75243 -0.00784 -0.00141 -0.02848 -0.02989 2.72254 R11 2.92533 -0.00595 0.00026 -0.02010 -0.01984 2.90550 R12 2.07041 0.00195 0.00018 0.00616 0.00634 2.07675 R13 2.07326 0.00242 0.00023 0.00765 0.00788 2.08114 R14 2.91829 -0.00397 0.00014 -0.01352 -0.01338 2.90491 R15 2.06544 0.00178 0.00010 0.00543 0.00553 2.07096 R16 2.06147 0.00346 0.00003 0.01005 0.01008 2.07155 R17 2.06868 0.00055 0.00015 0.00205 0.00221 2.07089 R18 2.06878 0.00120 0.00015 0.00391 0.00407 2.07285 R19 2.06866 0.00136 0.00015 0.00438 0.00453 2.07319 R20 2.05819 0.00268 -0.00003 0.00765 0.00762 2.06581 R21 2.05801 0.00281 -0.00003 0.00799 0.00796 2.06597 R22 2.06616 0.00163 0.00011 0.00501 0.00512 2.07128 R23 1.86829 -0.01526 -0.00199 -0.04439 -0.04638 1.82191 A1 1.92617 -0.00091 0.00027 -0.00462 -0.00435 1.92182 A2 1.94826 0.00089 0.00065 0.00720 0.00782 1.95607 A3 1.91751 0.00189 0.00012 0.01207 0.01217 1.92967 A4 1.87902 0.00001 -0.00054 -0.00157 -0.00211 1.87691 A5 1.89633 -0.00046 -0.00025 -0.00310 -0.00334 1.89299 A6 1.89531 -0.00152 -0.00026 -0.01063 -0.01095 1.88436 A7 2.03402 -0.00660 0.00212 -0.01912 -0.01695 2.01707 A8 1.90590 0.00230 -0.00008 0.01277 0.01269 1.91859 A9 1.87635 0.00304 -0.00059 0.01884 0.01829 1.89464 A10 1.88977 0.00246 -0.00036 0.01071 0.01037 1.90013 A11 1.86742 0.00156 -0.00074 0.00432 0.00367 1.87109 A12 1.88531 -0.00271 -0.00043 -0.02979 -0.03028 1.85504 A13 1.88354 0.00095 -0.00046 0.01446 0.01388 1.89741 A14 1.96107 -0.00088 0.00087 -0.00718 -0.00633 1.95474 A15 1.90258 0.00087 -0.00014 0.00971 0.00930 1.91188 A16 1.95567 0.00003 0.00077 -0.00064 0.00018 1.95585 A17 1.90759 0.00047 -0.00005 0.00898 0.00875 1.91634 A18 1.85246 -0.00141 -0.00100 -0.02505 -0.02600 1.82646 A19 2.03929 -0.00554 0.00221 -0.01348 -0.01125 2.02804 A20 1.89006 0.00211 -0.00035 0.00982 0.00945 1.89951 A21 1.87037 0.00131 -0.00069 0.00365 0.00301 1.87338 A22 1.89986 0.00202 -0.00018 0.01175 0.01155 1.91140 A23 1.87348 0.00269 -0.00064 0.01681 0.01620 1.88967 A24 1.88562 -0.00259 -0.00043 -0.03135 -0.03180 1.85382 A25 1.94723 -0.00021 0.00063 0.00727 0.00781 1.95504 A26 1.89745 0.00029 -0.00023 0.00185 0.00154 1.89898 A27 1.92109 -0.00012 0.00018 0.00029 0.00036 1.92146 A28 1.91133 0.00055 0.00001 0.00760 0.00759 1.91892 A29 1.89377 0.00100 -0.00029 0.01084 0.01052 1.90428 A30 1.89222 -0.00156 -0.00032 -0.02899 -0.02930 1.86291 A31 1.93738 0.00016 0.00046 0.00190 0.00234 1.93973 A32 1.92911 0.00166 0.00032 0.01133 0.01159 1.94071 A33 1.92737 0.00206 0.00029 0.01397 0.01420 1.94157 A34 1.88942 -0.00104 -0.00036 -0.00821 -0.00859 1.88083 A35 1.88919 -0.00119 -0.00037 -0.00870 -0.00909 1.88010 A36 1.88998 -0.00182 -0.00035 -0.01145 -0.01191 1.87807 A37 1.93995 -0.00140 0.00050 -0.00761 -0.00714 1.93281 A38 1.94237 -0.00180 0.00054 -0.01047 -0.00994 1.93243 A39 1.90333 0.00331 -0.00013 0.02146 0.02136 1.92470 A40 1.87417 0.00141 -0.00063 0.00437 0.00368 1.87784 A41 1.90157 -0.00083 -0.00016 -0.00383 -0.00397 1.89761 A42 1.90162 -0.00074 -0.00015 -0.00426 -0.00437 1.89726 A43 1.84239 0.00301 -0.00117 0.01514 0.01397 1.85637 D1 3.10501 -0.00031 -0.00063 -0.04191 -0.04256 3.06244 D2 -1.03085 -0.00001 0.00028 -0.03120 -0.03093 -1.06179 D3 1.01045 -0.00033 -0.00063 -0.04932 -0.04992 0.96053 D4 -1.08928 -0.00032 -0.00072 -0.04228 -0.04304 -1.13232 D5 1.05804 -0.00001 0.00019 -0.03156 -0.03141 1.02663 D6 3.09934 -0.00033 -0.00072 -0.04969 -0.05039 3.04895 D7 1.01431 -0.00037 -0.00056 -0.04283 -0.04340 0.97091 D8 -3.12156 -0.00007 0.00034 -0.03211 -0.03177 3.12986 D9 -1.08026 -0.00039 -0.00057 -0.05024 -0.05075 -1.13101 D10 -3.10028 -0.00052 0.00131 0.01867 0.01993 -3.08035 D11 1.01810 -0.00065 0.00010 0.01395 0.01403 1.03213 D12 -1.03026 0.00106 0.00089 0.04303 0.04397 -0.98628 D13 1.02724 -0.00080 0.00026 0.00678 0.00699 1.03424 D14 -1.13756 -0.00093 -0.00095 0.00205 0.00109 -1.13647 D15 3.09726 0.00078 -0.00016 0.03113 0.03104 3.12830 D16 -1.00094 0.00032 0.00139 0.03391 0.03526 -0.96569 D17 3.11744 0.00019 0.00018 0.02919 0.02936 -3.13639 D18 1.06908 0.00190 0.00097 0.05827 0.05930 1.12838 D19 3.06947 0.00086 -0.00124 -0.00105 -0.00228 3.06719 D20 -1.06205 0.00126 -0.00025 0.01291 0.01267 -1.04938 D21 0.96817 -0.00001 -0.00136 -0.01685 -0.01818 0.94999 D22 -1.04566 0.00044 0.00003 -0.00033 -0.00028 -1.04595 D23 1.10600 0.00084 0.00101 0.01364 0.01467 1.12067 D24 3.13623 -0.00043 -0.00009 -0.01612 -0.01619 3.12004 D25 1.00265 -0.00099 -0.00076 -0.02596 -0.02676 0.97589 D26 -3.12887 -0.00059 0.00022 -0.01200 -0.01181 -3.14068 D27 -1.09864 -0.00186 -0.00088 -0.04176 -0.04267 -1.14131 D28 -3.12521 0.00052 0.00028 0.01179 0.01200 -3.11322 D29 -1.03711 0.00016 0.00017 0.00524 0.00540 -1.03171 D30 1.06122 0.00027 0.00024 0.00738 0.00757 1.06879 D31 1.03378 -0.00010 -0.00023 -0.00137 -0.00161 1.03217 D32 3.12188 -0.00045 -0.00034 -0.00791 -0.00821 3.11367 D33 -1.06298 -0.00034 -0.00027 -0.00577 -0.00604 -1.06901 D34 -1.04726 0.00020 0.00000 0.00377 0.00378 -1.04348 D35 1.04084 -0.00016 -0.00011 -0.00278 -0.00282 1.03802 D36 3.13917 -0.00005 -0.00004 -0.00064 -0.00065 3.13852 D37 -1.05918 -0.00098 0.00039 0.00075 0.00110 -1.05808 D38 0.99572 0.00093 -0.00028 0.02891 0.02866 1.02438 D39 3.10802 0.00040 0.00002 0.01848 0.01851 3.12654 D40 -3.11052 0.00044 0.00053 0.04484 0.04539 -3.06513 D41 -1.00092 0.00119 0.00079 0.06014 0.06094 -0.93998 D42 1.06927 -0.00060 0.00038 0.02620 0.02660 1.09588 D43 1.02604 0.00002 -0.00036 0.03190 0.03154 1.05758 D44 3.13564 0.00077 -0.00010 0.04720 0.04709 -3.10046 D45 -1.07735 -0.00102 -0.00052 0.01326 0.01275 -1.06460 D46 -1.01087 0.00057 0.00062 0.05364 0.05425 -0.95662 D47 1.09873 0.00132 0.00088 0.06894 0.06980 1.16853 D48 -3.11426 -0.00048 0.00047 0.03500 0.03546 -3.07880 D49 3.13510 0.00008 -0.00011 -0.00095 -0.00106 3.13404 D50 -1.05128 -0.00001 -0.00007 -0.00251 -0.00261 -1.05389 D51 1.03972 0.00011 -0.00013 -0.00049 -0.00060 1.03912 D52 1.03362 -0.00051 -0.00023 -0.01301 -0.01326 1.02036 D53 3.13043 -0.00061 -0.00019 -0.01457 -0.01482 3.11562 D54 -1.06175 -0.00048 -0.00025 -0.01255 -0.01280 -1.07455 D55 -1.02876 0.00047 0.00032 0.01127 0.01163 -1.01714 D56 1.06805 0.00037 0.00036 0.00970 0.01007 1.07812 D57 -3.12414 0.00050 0.00030 0.01173 0.01209 -3.11205 Item Value Threshold Converged? Maximum Force 0.015257 0.000450 NO RMS Force 0.002539 0.000300 NO Maximum Displacement 0.134071 0.001800 NO RMS Displacement 0.039844 0.001200 NO Predicted change in Energy=-1.874613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154926 -0.093768 0.004922 2 6 0 0.046892 0.033414 1.521712 3 6 0 1.519615 0.079221 1.998556 4 6 0 1.539682 0.118188 3.547263 5 6 0 2.926116 0.064011 4.209713 6 6 0 2.830214 -0.000511 5.742575 7 1 0 3.825355 -0.046315 6.199217 8 1 0 2.317480 0.881589 6.145317 9 1 0 2.271897 -0.886705 6.068983 10 1 0 3.464278 -0.812574 3.831570 11 1 0 3.514747 0.943445 3.923702 12 1 0 1.005581 1.016739 3.886492 13 1 0 0.952339 -0.742058 3.904823 14 6 0 2.283630 1.251535 1.385042 15 1 0 3.326651 1.247665 1.712352 16 1 0 2.279548 1.187172 0.293682 17 1 0 1.824914 2.201412 1.682854 18 8 0 2.214291 -1.093102 1.530878 19 1 0 1.758897 -1.850470 1.916271 20 1 0 -0.475353 0.924412 1.895426 21 1 0 -0.427112 -0.830239 2.011621 22 1 0 -1.220860 -0.199025 -0.225820 23 1 0 0.214233 0.784653 -0.534381 24 1 0 0.371580 -0.972552 -0.380613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535434 0.000000 3 C 2.609327 1.548674 0.000000 4 C 3.932531 2.517630 1.549327 0.000000 5 C 5.215169 3.939063 2.620628 1.537523 0.000000 6 C 6.468418 5.056058 3.967582 2.549306 1.537214 7 H 7.363028 6.013501 4.793511 3.504886 2.186076 8 H 6.690932 5.220412 4.298374 2.817382 2.187564 9 H 6.579594 5.145381 4.250567 2.811588 2.188321 10 H 5.315878 4.210661 2.817260 2.156669 1.095907 11 H 5.468011 4.315521 2.904069 2.173393 1.096217 12 H 4.200785 2.734630 2.169672 1.098970 2.168091 13 H 4.105551 2.664660 2.151780 1.101292 2.153717 14 C 3.108236 2.550587 1.527886 2.552084 3.130777 15 H 4.103186 3.502508 2.170841 2.799263 2.792540 16 H 2.766018 2.797135 2.170633 3.503700 4.124905 17 H 3.464545 2.808477 2.167157 2.810196 3.488001 18 O 2.990050 2.442690 1.440707 2.447065 3.003625 19 H 3.225209 2.575976 1.946210 2.565893 3.207415 20 H 2.171030 1.098308 2.169074 2.727439 4.203119 21 H 2.154835 1.100267 2.148729 2.669455 4.107972 22 H 1.095690 2.171427 3.540547 4.685870 6.077875 23 H 1.094874 2.195423 2.935545 4.342903 5.511811 24 H 1.094581 2.176288 2.843353 4.240564 5.354551 6 7 8 9 10 6 C 0.000000 7 H 1.095867 0.000000 8 H 1.096904 1.771326 0.000000 9 H 1.097087 1.771002 1.770528 0.000000 10 H 2.171043 2.514614 3.088489 2.536392 0.000000 11 H 2.160541 2.500814 2.524450 3.081616 1.759158 12 H 2.794482 3.798671 2.615652 3.160684 3.065061 13 H 2.730135 3.741994 3.085394 2.538847 2.513996 14 C 4.566669 5.218966 4.774749 5.148933 3.411741 15 H 4.248187 4.696280 4.561098 4.964703 2.958819 16 H 5.603950 6.227869 5.859732 6.136377 4.233110 17 H 4.726567 5.426931 4.679545 5.382787 4.048285 18 O 4.394486 5.048235 5.020269 4.543161 2.633315 19 H 4.382999 5.086143 5.065669 4.293837 2.766573 20 H 5.155852 6.161251 5.085600 5.314707 4.720855 21 H 5.021817 6.019467 5.248866 4.873401 4.295981 22 H 7.216118 8.171213 7.367427 7.231654 6.228113 23 H 6.845438 7.685835 7.003672 7.115606 5.672342 24 H 6.669571 7.488701 7.057771 6.724274 5.228084 11 12 13 14 15 11 H 0.000000 12 H 2.510512 0.000000 13 H 3.067117 1.759699 0.000000 14 C 2.838196 2.818828 3.477937 0.000000 15 H 2.240089 3.188664 3.795165 1.093178 0.000000 16 H 3.842155 3.815799 4.303923 1.093264 1.764286 17 H 3.075617 2.632637 3.789796 1.096074 1.779247 18 O 3.400634 3.385458 2.711340 2.350191 2.597973 19 H 3.862479 3.559515 2.415254 3.190608 3.478199 20 H 4.476065 2.483150 2.975417 2.824799 3.820110 21 H 4.726548 2.996512 2.344116 3.474839 4.300928 22 H 6.399199 4.831795 4.698925 4.120735 5.150658 23 H 5.549154 4.497134 4.752072 2.860869 3.866437 24 H 5.663715 4.750518 4.330747 3.423454 4.247624 16 17 18 19 20 16 H 0.000000 17 H 1.779093 0.000000 18 O 2.595103 3.320923 0.000000 19 H 3.482978 4.059136 0.964114 0.000000 20 H 3.197516 2.639535 3.381929 3.562622 0.000000 21 H 3.787779 3.790860 2.697632 2.414249 1.759156 22 H 3.800564 4.322254 3.960508 4.024273 2.513480 23 H 2.261247 3.085065 3.433874 3.916063 2.529630 24 H 2.959633 4.055135 2.657802 2.823307 3.081578 21 22 23 24 21 H 0.000000 22 H 2.456544 0.000000 23 H 3.082422 1.767010 0.000000 24 H 2.526053 1.777124 1.770925 0.000000 Stoichiometry C7H16O Framework group C1[X(C7H16O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.047819 -0.444843 -0.068688 2 6 0 1.610238 -0.879300 -0.388322 3 6 0 0.503181 0.126876 0.012210 4 6 0 -0.877590 -0.503831 -0.297782 5 6 0 -2.108207 0.312849 0.129527 6 6 0 -3.420358 -0.446588 -0.124525 7 1 0 -4.286926 0.144878 0.191942 8 1 0 -3.544444 -0.678675 -1.189389 9 1 0 -3.443957 -1.394840 0.426711 10 1 0 -2.017756 0.557209 1.194008 11 1 0 -2.134420 1.265626 -0.411973 12 1 0 -0.935621 -0.719411 -1.373836 13 1 0 -0.915451 -1.478453 0.213611 14 6 0 0.683465 1.479620 -0.674825 15 1 0 -0.091130 2.182051 -0.356028 16 1 0 1.652051 1.917355 -0.418982 17 1 0 0.626724 1.363428 -1.763245 18 8 0 0.602109 0.417130 1.419905 19 1 0 0.477591 -0.421205 1.879478 20 1 0 1.516215 -1.103082 -1.459472 21 1 0 1.402539 -1.820205 0.142852 22 1 0 3.748290 -1.251070 -0.313382 23 1 0 3.347888 0.438299 -0.642071 24 1 0 3.150246 -0.207639 0.994962 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9368606 0.9849006 0.9560712 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4608639166 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 2.71D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/379422/Gau-13453.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006910 0.000490 0.000630 Ang= 0.80 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) = -351.608813843 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0098 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 0.000064314 -0.000148798 0.002318591 2 6 0.001105771 0.000046199 -0.002219819 3 6 0.001033115 -0.000553278 -0.000335137 4 6 0.002445985 -0.000003250 -0.000876722 5 6 -0.003086181 -0.000579321 0.001910267 6 6 0.000873042 0.000044502 -0.002532170 7 1 -0.000031664 0.000025653 0.000268276 8 1 -0.000060154 -0.000045061 0.000231033 9 1 -0.000027851 0.000048392 0.000096206 10 1 0.000706108 0.000314336 -0.000436226 11 1 0.000402047 0.000105890 -0.000094495 12 1 -0.000604048 -0.000180307 0.000146287 13 1 -0.000919891 0.000333181 0.000770395 14 6 -0.000798081 0.002144863 0.000458183 15 1 -0.000019452 0.000119289 -0.000064354 16 1 -0.000024884 0.000009603 0.000112506 17 1 0.000719534 0.000474918 -0.000502181 18 8 0.001949596 0.004345031 -0.001404258 19 1 -0.002378942 -0.006833638 0.002056213 20 1 -0.000193015 -0.000186104 0.000294756 21 1 -0.001167385 0.000384322 0.000668004 22 1 0.000091250 -0.000287489 -0.000534154 23 1 -0.000198950 0.000053088 -0.000043164 24 1 0.000119737 0.000367979 -0.000288035 ------------------------------------------------------------------- Cartesian Forces: Max 0.006833638 RMS 0.001364444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007317343 RMS 0.000865270 Search for a local minimum. Step number 3 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.81D-03 DEPred=-1.87D-03 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 8.4853D-01 7.5797D-01 Trust test= 9.67D-01 RLast= 2.53D-01 DXMaxT set to 7.58D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00241 0.00369 0.03117 0.03208 0.03492 Eigenvalues --- 0.04261 0.04500 0.04681 0.04771 0.05369 Eigenvalues --- 0.05400 0.05404 0.05508 0.05513 0.05540 Eigenvalues --- 0.06152 0.06260 0.08174 0.08759 0.08860 Eigenvalues --- 0.12107 0.12536 0.12608 0.14916 0.15756 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16179 0.16314 0.17220 Eigenvalues --- 0.21811 0.21985 0.25292 0.27894 0.28519 Eigenvalues --- 0.28519 0.28519 0.28670 0.31791 0.33261 Eigenvalues --- 0.34414 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34825 0.35831 Eigenvalues --- 0.45985 RFO step: Lambda=-5.80103385D-04 EMin= 2.33283492D-03 Quartic linear search produced a step of 0.00495. Iteration 1 RMS(Cart)= 0.04329792 RMS(Int)= 0.00077709 Iteration 2 RMS(Cart)= 0.00117474 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90155 -0.00144 -0.00011 -0.00649 -0.00660 2.89495 R2 2.07055 0.00005 0.00001 0.00007 0.00008 2.07064 R3 2.06901 0.00000 0.00005 0.00065 0.00070 2.06971 R4 2.06846 -0.00014 0.00002 -0.00019 -0.00017 2.06829 R5 2.92657 0.00010 -0.00009 -0.00149 -0.00158 2.92499 R6 2.07550 0.00004 0.00003 0.00027 0.00030 2.07580 R7 2.07920 0.00049 0.00003 0.00156 0.00159 2.08079 R8 2.92780 -0.00051 -0.00009 -0.00350 -0.00359 2.92421 R9 2.88729 0.00205 -0.00012 0.00539 0.00527 2.89256 R10 2.72254 0.00160 -0.00015 0.00442 0.00427 2.72681 R11 2.90550 -0.00135 -0.00010 -0.00603 -0.00613 2.89937 R12 2.07675 0.00019 0.00003 0.00072 0.00075 2.07750 R13 2.08114 0.00048 0.00004 0.00155 0.00159 2.08273 R14 2.90491 -0.00197 -0.00007 -0.00758 -0.00765 2.89727 R15 2.07096 0.00025 0.00003 0.00091 0.00094 2.07190 R16 2.07155 0.00032 0.00005 0.00147 0.00152 2.07307 R17 2.07089 0.00008 0.00001 0.00019 0.00020 2.07109 R18 2.07285 0.00008 0.00002 0.00029 0.00031 2.07316 R19 2.07319 0.00001 0.00002 0.00013 0.00015 2.07335 R20 2.06581 -0.00003 0.00004 0.00041 0.00044 2.06625 R21 2.06597 -0.00011 0.00004 0.00021 0.00025 2.06622 R22 2.07128 -0.00003 0.00003 0.00011 0.00014 2.07142 R23 1.82191 0.00732 -0.00023 0.01695 0.01672 1.83863 A1 1.92182 0.00077 -0.00002 0.00471 0.00468 1.92651 A2 1.95607 -0.00014 0.00004 -0.00134 -0.00130 1.95478 A3 1.92967 0.00029 0.00006 0.00231 0.00237 1.93204 A4 1.87691 -0.00032 -0.00001 -0.00144 -0.00145 1.87546 A5 1.89299 -0.00043 -0.00002 -0.00155 -0.00158 1.89141 A6 1.88436 -0.00023 -0.00005 -0.00296 -0.00301 1.88135 A7 2.01707 -0.00059 -0.00008 -0.00347 -0.00356 2.01352 A8 1.91859 0.00025 0.00006 0.00227 0.00234 1.92093 A9 1.89464 0.00023 0.00009 0.00400 0.00409 1.89873 A10 1.90013 0.00020 0.00005 0.00235 0.00241 1.90254 A11 1.87109 0.00045 0.00002 0.00531 0.00533 1.87642 A12 1.85504 -0.00054 -0.00015 -0.01124 -0.01139 1.84365 A13 1.89741 0.00038 0.00007 0.00082 0.00087 1.89829 A14 1.95474 -0.00045 -0.00003 -0.00367 -0.00370 1.95104 A15 1.91188 -0.00013 0.00005 0.00024 0.00029 1.91217 A16 1.95585 -0.00026 0.00000 -0.00250 -0.00250 1.95335 A17 1.91634 -0.00037 0.00004 -0.00194 -0.00189 1.91445 A18 1.82646 0.00081 -0.00013 0.00720 0.00708 1.83354 A19 2.02804 -0.00102 -0.00006 -0.00520 -0.00525 2.02279 A20 1.89951 0.00031 0.00005 0.00298 0.00303 1.90254 A21 1.87338 0.00049 0.00001 0.00429 0.00431 1.87770 A22 1.91140 0.00046 0.00006 0.00412 0.00418 1.91558 A23 1.88967 0.00039 0.00008 0.00431 0.00440 1.89407 A24 1.85382 -0.00061 -0.00016 -0.01132 -0.01148 1.84234 A25 1.95504 0.00088 0.00004 0.00566 0.00568 1.96072 A26 1.89898 -0.00009 0.00001 0.00221 0.00220 1.90118 A27 1.92146 -0.00025 0.00000 -0.00100 -0.00101 1.92045 A28 1.91892 -0.00020 0.00004 0.00124 0.00126 1.92018 A29 1.90428 -0.00023 0.00005 -0.00017 -0.00012 1.90416 A30 1.86291 -0.00016 -0.00014 -0.00862 -0.00877 1.85415 A31 1.93973 0.00032 0.00001 0.00203 0.00204 1.94177 A32 1.94071 0.00023 0.00006 0.00174 0.00180 1.94250 A33 1.94157 0.00002 0.00007 0.00056 0.00063 1.94220 A34 1.88083 -0.00025 -0.00004 -0.00131 -0.00136 1.87947 A35 1.88010 -0.00016 -0.00004 -0.00107 -0.00111 1.87898 A36 1.87807 -0.00019 -0.00006 -0.00222 -0.00228 1.87579 A37 1.93281 -0.00007 -0.00004 -0.00173 -0.00177 1.93104 A38 1.93243 -0.00030 -0.00005 -0.00337 -0.00342 1.92901 A39 1.92470 0.00148 0.00011 0.01124 0.01135 1.93605 A40 1.87784 -0.00002 0.00002 -0.00140 -0.00139 1.87645 A41 1.89761 -0.00062 -0.00002 -0.00276 -0.00279 1.89482 A42 1.89726 -0.00052 -0.00002 -0.00233 -0.00235 1.89490 A43 1.85637 0.00320 0.00007 0.02077 0.02084 1.87721 D1 3.06244 -0.00002 -0.00021 -0.06627 -0.06648 2.99597 D2 -1.06179 0.00000 -0.00015 -0.06388 -0.06403 -1.12582 D3 0.96053 -0.00038 -0.00025 -0.07383 -0.07407 0.88646 D4 -1.13232 0.00001 -0.00021 -0.06578 -0.06599 -1.19831 D5 1.02663 0.00003 -0.00016 -0.06339 -0.06354 0.96309 D6 3.04895 -0.00035 -0.00025 -0.07334 -0.07359 2.97536 D7 0.97091 -0.00017 -0.00021 -0.06884 -0.06906 0.90185 D8 3.12986 -0.00015 -0.00016 -0.06645 -0.06661 3.06325 D9 -1.13101 -0.00053 -0.00025 -0.07640 -0.07666 -1.20766 D10 -3.08035 -0.00003 0.00010 0.03327 0.03337 -3.04698 D11 1.03213 0.00033 0.00007 0.03839 0.03846 1.07059 D12 -0.98628 -0.00032 0.00022 0.03155 0.03177 -0.95451 D13 1.03424 -0.00008 0.00003 0.03090 0.03093 1.06517 D14 -1.13647 0.00028 0.00001 0.03602 0.03603 -1.10044 D15 3.12830 -0.00037 0.00015 0.02918 0.02934 -3.12555 D16 -0.96569 0.00021 0.00017 0.04011 0.04029 -0.92540 D17 -3.13639 0.00058 0.00015 0.04523 0.04538 -3.09101 D18 1.12838 -0.00007 0.00029 0.03839 0.03869 1.16707 D19 3.06719 0.00015 -0.00001 -0.00953 -0.00954 3.05765 D20 -1.04938 0.00026 0.00006 -0.00543 -0.00537 -1.05475 D21 0.94999 -0.00005 -0.00009 -0.01495 -0.01504 0.93495 D22 -1.04595 -0.00033 0.00000 -0.01535 -0.01535 -1.06130 D23 1.12067 -0.00022 0.00007 -0.01125 -0.01118 1.10949 D24 3.12004 -0.00053 -0.00008 -0.02077 -0.02085 3.09919 D25 0.97589 0.00028 -0.00013 -0.00916 -0.00930 0.96660 D26 -3.14068 0.00039 -0.00006 -0.00507 -0.00513 3.13738 D27 -1.14131 0.00009 -0.00021 -0.01459 -0.01480 -1.15611 D28 -3.11322 0.00010 0.00006 0.00225 0.00232 -3.11090 D29 -1.03171 -0.00016 0.00003 -0.00279 -0.00275 -1.03446 D30 1.06879 -0.00004 0.00004 -0.00054 -0.00050 1.06829 D31 1.03217 0.00013 -0.00001 0.00573 0.00572 1.03789 D32 3.11367 -0.00014 -0.00004 0.00069 0.00065 3.11432 D33 -1.06901 -0.00002 -0.00003 0.00294 0.00291 -1.06611 D34 -1.04348 0.00021 0.00002 0.00498 0.00500 -1.03848 D35 1.03802 -0.00006 -0.00001 -0.00006 -0.00007 1.03795 D36 3.13852 0.00006 0.00000 0.00219 0.00218 3.14071 D37 -1.05808 -0.00005 0.00001 0.01302 0.01303 -1.04505 D38 1.02438 0.00012 0.00014 0.01299 0.01313 1.03750 D39 3.12654 0.00008 0.00009 0.01316 0.01324 3.13978 D40 -3.06513 0.00004 0.00022 0.05990 0.06012 -3.00501 D41 -0.93998 0.00030 0.00030 0.06666 0.06697 -0.87301 D42 1.09588 -0.00009 0.00013 0.05699 0.05712 1.15299 D43 1.05758 0.00001 0.00016 0.05642 0.05657 1.11415 D44 -3.10046 0.00027 0.00023 0.06318 0.06342 -3.03704 D45 -1.06460 -0.00012 0.00006 0.05350 0.05356 -1.01104 D46 -0.95662 0.00028 0.00027 0.06530 0.06556 -0.89106 D47 1.16853 0.00054 0.00035 0.07206 0.07241 1.24094 D48 -3.07880 0.00015 0.00018 0.06238 0.06255 -3.01624 D49 3.13404 0.00008 -0.00001 0.00416 0.00416 3.13819 D50 -1.05389 0.00013 -0.00001 0.00503 0.00502 -1.04887 D51 1.03912 0.00005 0.00000 0.00377 0.00376 1.04289 D52 1.02036 -0.00026 -0.00007 -0.00328 -0.00335 1.01701 D53 3.11562 -0.00021 -0.00007 -0.00241 -0.00248 3.11314 D54 -1.07455 -0.00029 -0.00006 -0.00367 -0.00374 -1.07829 D55 -1.01714 0.00018 0.00006 0.00652 0.00658 -1.01056 D56 1.07812 0.00024 0.00005 0.00739 0.00745 1.08557 D57 -3.11205 0.00016 0.00006 0.00613 0.00619 -3.10586 Item Value Threshold Converged? Maximum Force 0.007317 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.181704 0.001800 NO RMS Displacement 0.043313 0.001200 NO Predicted change in Energy=-3.180504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146208 -0.130907 0.014225 2 6 0 0.046413 0.058037 1.522217 3 6 0 1.517147 0.097659 2.003015 4 6 0 1.533974 0.154500 3.549304 5 6 0 2.918107 0.083503 4.207450 6 6 0 2.832205 -0.047031 5.732633 7 1 0 3.829662 -0.099679 6.183699 8 1 0 2.310223 0.809450 6.177085 9 1 0 2.286658 -0.953061 6.024637 10 1 0 3.468024 -0.767389 3.788315 11 1 0 3.500167 0.978733 3.955996 12 1 0 1.011527 1.063548 3.879888 13 1 0 0.926422 -0.686999 3.920054 14 6 0 2.287286 1.264542 1.379930 15 1 0 3.330447 1.256570 1.707502 16 1 0 2.284307 1.186996 0.289289 17 1 0 1.839971 2.224435 1.662865 18 8 0 2.204751 -1.088290 1.552594 19 1 0 1.743392 -1.856682 1.931244 20 1 0 -0.463730 0.971927 1.855660 21 1 0 -0.452481 -0.769648 2.049930 22 1 0 -1.204446 -0.295179 -0.217677 23 1 0 0.182529 0.745545 -0.554390 24 1 0 0.423342 -0.994443 -0.343306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531941 0.000000 3 C 2.602744 1.547835 0.000000 4 C 3.924443 2.516192 1.547425 0.000000 5 C 5.197993 3.931634 2.611977 1.534281 0.000000 6 C 6.448114 5.049681 3.957318 2.548126 1.533168 7 H 7.339682 6.005603 4.781714 3.503545 2.184045 8 H 6.700684 5.230416 4.307955 2.817225 2.185403 9 H 6.536041 5.129601 4.227246 2.814338 2.185260 10 H 5.264175 4.186161 2.782360 2.155818 1.096403 11 H 5.483148 4.324277 2.919383 2.170408 1.097023 12 H 4.208375 2.738815 2.170540 1.099366 2.168601 13 H 4.088432 2.660661 2.153993 1.102132 2.154781 14 C 3.119987 2.549002 1.530674 2.550658 3.128523 15 H 4.108456 3.500813 2.172202 2.798948 2.792105 16 H 2.778476 2.793354 2.170724 3.500963 4.119634 17 H 3.494361 2.816010 2.177864 2.817253 3.495837 18 O 2.968192 2.444056 1.442967 2.445674 2.988350 19 H 3.197475 2.590982 1.968701 2.589754 3.213314 20 H 2.169780 1.098465 2.170238 2.743618 4.213910 21 H 2.155432 1.101108 2.152640 2.654840 4.091897 22 H 1.095734 2.171783 3.534524 4.678814 6.059751 23 H 1.095244 2.191687 2.956566 4.360739 5.531438 24 H 1.094490 2.174848 2.809683 4.207848 5.300490 6 7 8 9 10 6 C 0.000000 7 H 1.095971 0.000000 8 H 1.097070 1.770665 0.000000 9 H 1.097168 1.770430 1.769249 0.000000 10 H 2.168768 2.512863 3.087579 2.535988 0.000000 11 H 2.157500 2.496839 2.525442 3.079563 1.754450 12 H 2.825052 3.821326 2.651093 3.208212 3.065141 13 H 2.706846 3.727981 3.041127 2.519981 2.546283 14 C 4.578557 5.226492 4.818748 5.146947 3.364997 15 H 4.260200 4.703719 4.606294 4.960809 2.906050 16 H 5.608299 6.227980 5.899945 6.121607 4.178994 17 H 4.765197 5.458783 4.754103 5.414893 4.014860 18 O 4.353235 5.006479 4.999846 4.474837 2.587912 19 H 4.348668 5.052025 5.045465 4.227001 2.758555 20 H 5.189643 6.189789 5.137697 5.352624 4.713711 21 H 4.987349 5.989462 5.211477 4.830613 4.288630 22 H 7.194604 8.146047 7.380114 7.182416 6.172757 23 H 6.868452 7.708297 7.060023 7.113102 5.651773 24 H 6.604336 7.416564 7.023521 6.635085 5.137308 11 12 13 14 15 11 H 0.000000 12 H 2.491247 0.000000 13 H 3.065961 1.753074 0.000000 14 C 2.861622 2.813849 3.480330 0.000000 15 H 2.271943 3.183380 3.801603 1.093413 0.000000 16 H 3.868647 3.811510 4.305597 1.093399 1.763683 17 H 3.092971 2.636127 3.795513 1.096147 1.777716 18 O 3.424475 3.386811 2.720299 2.360602 2.605679 19 H 3.901981 3.586165 2.447644 3.215868 3.501592 20 H 4.485971 2.506447 2.991033 2.807140 3.807723 21 H 4.723701 2.975344 2.324988 3.477521 4.305039 22 H 6.416836 4.852495 4.670646 4.144547 5.165220 23 H 5.603988 4.522299 4.756702 2.905332 3.909820 24 H 5.643073 4.734622 4.303934 3.398064 4.210004 16 17 18 19 20 16 H 0.000000 17 H 1.777759 0.000000 18 O 2.603689 3.334572 0.000000 19 H 3.500369 4.091072 0.972962 0.000000 20 H 3.170407 2.629256 3.384839 3.588611 0.000000 21 H 3.797146 3.790737 2.722087 2.453077 1.752413 22 H 3.824297 4.376456 3.922436 3.968111 2.540264 23 H 2.307411 3.138543 3.448437 3.922532 2.505442 24 H 2.936331 4.048794 2.603202 2.767592 3.080415 21 22 23 24 21 H 0.000000 22 H 2.435696 0.000000 23 H 3.079209 1.766403 0.000000 24 H 2.558354 1.776076 1.769210 0.000000 Stoichiometry C7H16O Framework group C1[X(C7H16O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.037031 -0.455931 -0.044232 2 6 0 1.611669 -0.850989 -0.443124 3 6 0 0.501769 0.130941 0.003788 4 6 0 -0.875125 -0.478038 -0.353747 5 6 0 -2.101233 0.311961 0.122258 6 6 0 -3.410810 -0.452649 -0.103537 7 1 0 -4.273828 0.125717 0.245525 8 1 0 -3.565336 -0.672886 -1.167106 9 1 0 -3.411427 -1.408886 0.434411 10 1 0 -1.982137 0.546214 1.186702 11 1 0 -2.153446 1.275371 -0.399827 12 1 0 -0.928876 -0.627663 -1.441556 13 1 0 -0.916901 -1.487795 0.085958 14 6 0 0.689815 1.519442 -0.612383 15 1 0 -0.085346 2.205548 -0.260337 16 1 0 1.657012 1.939418 -0.323125 17 1 0 0.643065 1.471854 -1.706499 18 8 0 0.586037 0.338926 1.429198 19 1 0 0.468934 -0.525865 1.859405 20 1 0 1.549642 -0.989914 -1.531002 21 1 0 1.380341 -1.834230 -0.004758 22 1 0 3.735297 -1.270388 -0.267202 23 1 0 3.383494 0.431184 -0.585111 24 1 0 3.092520 -0.237516 1.026807 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9248475 0.9892922 0.9604709 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6843624444 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 2.69D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/379422/Gau-13453.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 -0.022778 0.000989 0.000224 Ang= -2.61 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) = -351.609010866 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0098 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 -0.000241871 0.000354680 -0.000035912 2 6 -0.000261630 -0.000542189 -0.000182822 3 6 -0.000514860 -0.001312591 0.000576881 4 6 0.000361191 -0.000237580 0.000110015 5 6 -0.000232930 -0.000073324 0.000570624 6 6 0.000459572 0.000185661 -0.000450510 7 1 -0.000013176 0.000046022 0.000143256 8 1 -0.000036552 0.000002450 0.000178918 9 1 -0.000029868 -0.000059984 0.000041112 10 1 -0.000162841 -0.000030992 -0.000087891 11 1 -0.000000393 0.000236789 -0.000009610 12 1 -0.000054680 0.000140754 -0.000116939 13 1 0.000055055 -0.000105490 0.000051431 14 6 0.000482594 -0.000118063 -0.000489730 15 1 0.000024832 0.000070011 -0.000050811 16 1 -0.000006420 0.000093873 -0.000096059 17 1 -0.000088411 -0.000492900 0.000148267 18 8 -0.000159596 -0.000087207 0.000215410 19 1 0.000208444 0.001683280 -0.000239341 20 1 0.000206916 0.000207046 0.000038597 21 1 0.000015059 -0.000087669 -0.000045429 22 1 0.000024603 0.000027655 -0.000344878 23 1 -0.000017831 -0.000001658 -0.000030568 24 1 -0.000017206 0.000101427 0.000105988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683280 RMS 0.000337101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001512865 RMS 0.000290520 Search for a local minimum. Step number 4 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.97D-04 DEPred=-3.18D-04 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 1.2747D+00 9.1859D-01 Trust test= 6.19D-01 RLast= 3.06D-01 DXMaxT set to 9.19D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00361 0.00375 0.03119 0.03170 0.03434 Eigenvalues --- 0.04066 0.04519 0.04668 0.04769 0.05374 Eigenvalues --- 0.05382 0.05390 0.05446 0.05500 0.05540 Eigenvalues --- 0.06191 0.06326 0.08248 0.08744 0.08833 Eigenvalues --- 0.12160 0.12530 0.12593 0.14632 0.15792 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16163 0.16641 0.17461 Eigenvalues --- 0.21588 0.21952 0.25266 0.27117 0.28519 Eigenvalues --- 0.28519 0.28522 0.28640 0.31530 0.33739 Eigenvalues --- 0.34393 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34820 0.34843 0.36073 Eigenvalues --- 0.47712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.63205782D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80443 0.19557 Iteration 1 RMS(Cart)= 0.03801275 RMS(Int)= 0.00045667 Iteration 2 RMS(Cart)= 0.00068757 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89495 0.00028 0.00129 -0.00210 -0.00081 2.89413 R2 2.07064 0.00004 -0.00002 0.00041 0.00039 2.07103 R3 2.06971 0.00001 -0.00014 0.00051 0.00038 2.07009 R4 2.06829 -0.00012 0.00003 -0.00016 -0.00012 2.06816 R5 2.92499 0.00042 0.00031 0.00104 0.00135 2.92634 R6 2.07580 0.00009 -0.00006 0.00072 0.00066 2.07646 R7 2.08079 0.00003 -0.00031 0.00121 0.00090 2.08169 R8 2.92421 0.00045 0.00070 0.00031 0.00101 2.92522 R9 2.89256 0.00006 -0.00103 0.00190 0.00087 2.89343 R10 2.72681 -0.00128 -0.00083 -0.00418 -0.00502 2.72179 R11 2.89937 0.00012 0.00120 -0.00227 -0.00107 2.89830 R12 2.07750 0.00011 -0.00015 0.00098 0.00083 2.07833 R13 2.08273 0.00007 -0.00031 0.00134 0.00102 2.08375 R14 2.89727 -0.00011 0.00150 -0.00361 -0.00212 2.89515 R15 2.07190 -0.00002 -0.00018 0.00060 0.00042 2.07232 R16 2.07307 0.00019 -0.00030 0.00135 0.00105 2.07412 R17 2.07109 0.00004 -0.00004 0.00045 0.00042 2.07150 R18 2.07316 0.00010 -0.00006 0.00068 0.00061 2.07378 R19 2.07335 0.00008 -0.00003 0.00057 0.00054 2.07389 R20 2.06625 0.00001 -0.00009 0.00034 0.00025 2.06650 R21 2.06622 0.00009 -0.00005 0.00044 0.00040 2.06662 R22 2.07142 -0.00037 -0.00003 -0.00053 -0.00055 2.07087 R23 1.83863 -0.00151 -0.00327 -0.00007 -0.00334 1.83529 A1 1.92651 0.00052 -0.00092 0.00532 0.00440 1.93091 A2 1.95478 -0.00003 0.00025 0.00014 0.00039 1.95517 A3 1.93204 -0.00020 -0.00046 0.00021 -0.00025 1.93179 A4 1.87546 -0.00023 0.00028 -0.00226 -0.00198 1.87348 A5 1.89141 -0.00011 0.00031 -0.00123 -0.00092 1.89050 A6 1.88135 0.00003 0.00059 -0.00247 -0.00189 1.87947 A7 2.01352 0.00000 0.00070 0.00079 0.00147 2.01499 A8 1.92093 -0.00007 -0.00046 -0.00176 -0.00222 1.91871 A9 1.89873 0.00013 -0.00080 0.00446 0.00365 1.90238 A10 1.90254 -0.00020 -0.00047 -0.00329 -0.00376 1.89878 A11 1.87642 0.00007 -0.00104 0.00380 0.00274 1.87916 A12 1.84365 0.00008 0.00223 -0.00429 -0.00206 1.84159 A13 1.89829 0.00028 -0.00017 0.00301 0.00284 1.90113 A14 1.95104 -0.00027 0.00072 -0.00299 -0.00226 1.94877 A15 1.91217 0.00018 -0.00006 0.00230 0.00223 1.91441 A16 1.95335 -0.00002 0.00049 -0.00102 -0.00052 1.95283 A17 1.91445 0.00006 0.00037 0.00118 0.00154 1.91598 A18 1.83354 -0.00024 -0.00138 -0.00252 -0.00391 1.82963 A19 2.02279 0.00008 0.00103 0.00077 0.00179 2.02458 A20 1.90254 -0.00016 -0.00059 -0.00193 -0.00252 1.90002 A21 1.87770 0.00006 -0.00084 0.00287 0.00202 1.87972 A22 1.91558 -0.00006 -0.00082 -0.00043 -0.00124 1.91434 A23 1.89407 0.00004 -0.00086 0.00324 0.00237 1.89645 A24 1.84234 0.00006 0.00224 -0.00501 -0.00277 1.83957 A25 1.96072 0.00073 -0.00111 0.00616 0.00505 1.96577 A26 1.90118 -0.00033 -0.00043 -0.00067 -0.00111 1.90007 A27 1.92045 -0.00025 0.00020 -0.00170 -0.00151 1.91894 A28 1.92018 -0.00010 -0.00025 0.00123 0.00098 1.92116 A29 1.90416 -0.00026 0.00002 -0.00145 -0.00142 1.90275 A30 1.85415 0.00018 0.00171 -0.00415 -0.00244 1.85171 A31 1.94177 0.00016 -0.00040 0.00244 0.00204 1.94381 A32 1.94250 0.00018 -0.00035 0.00234 0.00199 1.94449 A33 1.94220 -0.00003 -0.00012 0.00075 0.00062 1.94282 A34 1.87947 -0.00017 0.00027 -0.00203 -0.00177 1.87770 A35 1.87898 -0.00006 0.00022 -0.00150 -0.00128 1.87770 A36 1.87579 -0.00010 0.00045 -0.00234 -0.00190 1.87389 A37 1.93104 0.00020 0.00035 0.00106 0.00141 1.93245 A38 1.92901 0.00020 0.00067 0.00040 0.00107 1.93008 A39 1.93605 -0.00060 -0.00222 0.00149 -0.00073 1.93531 A40 1.87645 -0.00009 0.00027 -0.00093 -0.00065 1.87579 A41 1.89482 0.00015 0.00055 -0.00124 -0.00069 1.89412 A42 1.89490 0.00016 0.00046 -0.00091 -0.00045 1.89445 A43 1.87721 -0.00146 -0.00408 -0.00005 -0.00412 1.87309 D1 2.99597 0.00018 0.01300 -0.02227 -0.00927 2.98670 D2 -1.12582 -0.00013 0.01252 -0.02752 -0.01500 -1.14082 D3 0.88646 -0.00001 0.01449 -0.03111 -0.01663 0.86983 D4 -1.19831 0.00023 0.01291 -0.02144 -0.00853 -1.20684 D5 0.96309 -0.00008 0.01243 -0.02668 -0.01426 0.94884 D6 2.97536 0.00004 0.01439 -0.03027 -0.01589 2.95948 D7 0.90185 0.00011 0.01351 -0.02434 -0.01083 0.89101 D8 3.06325 -0.00020 0.01303 -0.02959 -0.01656 3.04669 D9 -1.20766 -0.00007 0.01499 -0.03318 -0.01819 -1.22586 D10 -3.04698 -0.00041 -0.00653 -0.03954 -0.04607 -3.09305 D11 1.07059 -0.00040 -0.00752 -0.03836 -0.04588 1.02471 D12 -0.95451 -0.00006 -0.00621 -0.03491 -0.04113 -0.99564 D13 1.06517 -0.00016 -0.00605 -0.03511 -0.04117 1.02400 D14 -1.10044 -0.00015 -0.00705 -0.03393 -0.04098 -1.14142 D15 -3.12555 0.00019 -0.00574 -0.03049 -0.03623 3.12141 D16 -0.92540 -0.00020 -0.00788 -0.03042 -0.03830 -0.96370 D17 -3.09101 -0.00018 -0.00887 -0.02923 -0.03811 -3.12912 D18 1.16707 0.00016 -0.00757 -0.02579 -0.03335 1.13372 D19 3.05765 0.00041 0.00187 0.04204 0.04391 3.10156 D20 -1.05475 0.00025 0.00105 0.04046 0.04151 -1.01324 D21 0.93495 0.00027 0.00294 0.03511 0.03805 0.97300 D22 -1.06130 0.00025 0.00300 0.03969 0.04269 -1.01860 D23 1.10949 0.00009 0.00219 0.03810 0.04029 1.14978 D24 3.09919 0.00011 0.00408 0.03276 0.03684 3.13603 D25 0.96660 -0.00001 0.00182 0.03671 0.03852 1.00512 D26 3.13738 -0.00017 0.00100 0.03512 0.03612 -3.10968 D27 -1.15611 -0.00016 0.00289 0.02978 0.03267 -1.12343 D28 -3.11090 0.00002 -0.00045 0.00987 0.00942 -3.10148 D29 -1.03446 0.00017 0.00054 0.00965 0.01018 -1.02428 D30 1.06829 0.00010 0.00010 0.00974 0.00984 1.07813 D31 1.03789 -0.00013 -0.00112 0.00888 0.00776 1.04565 D32 3.11432 0.00002 -0.00013 0.00865 0.00852 3.12285 D33 -1.06611 -0.00005 -0.00057 0.00874 0.00818 -1.05793 D34 -1.03848 -0.00005 -0.00098 0.00954 0.00856 -1.02992 D35 1.03795 0.00010 0.00001 0.00931 0.00933 1.04728 D36 3.14071 0.00003 -0.00043 0.00941 0.00898 -3.13350 D37 -1.04505 -0.00028 -0.00255 0.00319 0.00064 -1.04441 D38 1.03750 0.00021 -0.00257 0.00900 0.00643 1.04394 D39 3.13978 0.00008 -0.00259 0.00696 0.00438 -3.13903 D40 -3.00501 -0.00018 -0.01176 0.01800 0.00624 -2.99877 D41 -0.87301 -0.00006 -0.01310 0.02317 0.01007 -0.86294 D42 1.15299 -0.00017 -0.01117 0.01684 0.00567 1.15867 D43 1.11415 0.00003 -0.01106 0.02036 0.00930 1.12345 D44 -3.03704 0.00015 -0.01240 0.02554 0.01313 -3.02391 D45 -1.01104 0.00004 -0.01048 0.01921 0.00873 -1.00230 D46 -0.89106 -0.00002 -0.01282 0.02477 0.01195 -0.87911 D47 1.24094 0.00010 -0.01416 0.02995 0.01579 1.25672 D48 -3.01624 -0.00001 -0.01223 0.02362 0.01139 -3.00486 D49 3.13819 0.00002 -0.00081 0.00685 0.00604 -3.13896 D50 -1.04887 0.00003 -0.00098 0.00749 0.00652 -1.04235 D51 1.04289 0.00001 -0.00074 0.00660 0.00587 1.04875 D52 1.01701 0.00001 0.00065 0.00265 0.00330 1.02032 D53 3.11314 0.00003 0.00049 0.00330 0.00378 3.11692 D54 -1.07829 0.00000 0.00073 0.00240 0.00313 -1.07516 D55 -1.01056 0.00000 -0.00129 0.00779 0.00650 -1.00406 D56 1.08557 0.00002 -0.00146 0.00844 0.00698 1.09255 D57 -3.10586 0.00000 -0.00121 0.00754 0.00633 -3.09953 Item Value Threshold Converged? Maximum Force 0.001513 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.128995 0.001800 NO RMS Displacement 0.038031 0.001200 NO Predicted change in Energy=-7.109221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148312 -0.087167 0.006728 2 6 0 0.042752 0.044679 1.520543 3 6 0 1.512993 0.067744 2.006205 4 6 0 1.529952 0.133530 3.552672 5 6 0 2.914718 0.108596 4.211524 6 6 0 2.839951 -0.024656 5.735933 7 1 0 3.839716 -0.037687 6.185305 8 1 0 2.285788 0.809697 6.184302 9 1 0 2.331755 -0.951546 6.030914 10 1 0 3.493520 -0.721522 3.789057 11 1 0 3.466034 1.023466 3.959058 12 1 0 0.981764 1.030320 3.876451 13 1 0 0.943856 -0.720433 3.930998 14 6 0 2.297837 1.222151 1.377123 15 1 0 3.342862 1.199985 1.698490 16 1 0 2.287985 1.144426 0.286325 17 1 0 1.866516 2.188561 1.661572 18 8 0 2.189605 -1.123491 1.561627 19 1 0 1.717074 -1.882794 1.940299 20 1 0 -0.464596 0.948709 1.884851 21 1 0 -0.461265 -0.797740 2.020330 22 1 0 -1.203993 -0.253210 -0.236273 23 1 0 0.171988 0.813806 -0.527736 24 1 0 0.431188 -0.929288 -0.384140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531510 0.000000 3 C 2.604197 1.548551 0.000000 4 C 3.929249 2.519764 1.547959 0.000000 5 C 5.205842 3.936199 2.613414 1.533717 0.000000 6 C 6.461998 5.059510 3.959826 2.551029 1.532047 7 H 7.354021 6.015291 4.784311 3.506434 2.184680 8 H 6.700121 5.231358 4.313258 2.820277 2.186080 9 H 6.571811 5.155138 4.231737 2.821694 2.184931 10 H 5.288796 4.200122 2.779206 2.154668 1.096624 11 H 5.469727 4.315465 2.922568 2.169228 1.097577 12 H 4.183373 2.720944 2.169465 1.099807 2.167525 13 H 4.122348 2.684712 2.156378 1.102675 2.156451 14 C 3.094501 2.548023 1.531137 2.551031 3.107150 15 H 4.087434 3.501018 2.173724 2.803919 2.773045 16 H 2.744183 2.788155 2.172060 3.502221 4.107667 17 H 3.460777 2.818197 2.177525 2.812950 3.453584 18 O 2.992914 2.444440 1.440311 2.445303 3.010943 19 H 3.231508 2.587413 1.962293 2.588499 3.249376 20 H 2.168045 1.098814 2.168336 2.724769 4.187955 21 H 2.158112 1.101585 2.155680 2.679605 4.125535 22 H 1.095940 2.174744 3.537476 4.688297 6.072692 23 H 1.095443 2.191735 2.962391 4.353914 5.520913 24 H 1.094424 2.174238 2.806800 4.223193 5.325904 6 7 8 9 10 6 C 0.000000 7 H 1.096191 0.000000 8 H 1.097395 1.769959 0.000000 9 H 1.097453 1.770007 1.768507 0.000000 10 H 2.168663 2.515847 3.088761 2.535455 0.000000 11 H 2.155881 2.494366 2.527922 3.078936 1.753464 12 H 2.832579 3.826139 2.659949 3.223659 3.063578 13 H 2.708703 3.732834 3.036356 2.527711 2.553612 14 C 4.565922 5.204152 4.824856 5.136524 3.320384 15 H 4.248954 4.680833 4.625174 4.941793 2.843476 16 H 5.600861 6.213149 5.907468 6.115171 4.147795 17 H 4.737755 5.414228 4.746803 5.400729 3.954986 18 O 4.365228 5.027945 5.011545 4.474851 2.612129 19 H 4.372684 5.092161 5.058112 4.240069 2.814643 20 H 5.167040 6.163926 5.105802 5.349802 4.699186 21 H 5.030049 6.035158 5.241070 4.889724 4.332958 22 H 7.216160 8.168361 7.384587 7.229579 6.203969 23 H 6.859635 7.696894 7.037017 7.127198 5.659020 24 H 6.638960 7.454571 7.043297 6.690708 5.180408 11 12 13 14 15 11 H 0.000000 12 H 2.485652 0.000000 13 H 3.066489 1.752013 0.000000 14 C 2.840871 2.831165 3.482697 0.000000 15 H 2.270792 3.216689 3.798332 1.093547 0.000000 16 H 3.858937 3.822073 4.309063 1.093608 1.763537 17 H 3.032218 2.651415 3.803136 1.095855 1.777145 18 O 3.462133 3.384700 2.707077 2.355375 2.597551 19 H 3.947226 3.574298 2.431426 3.208603 3.493592 20 H 4.444971 2.462740 2.992739 2.821984 3.820289 21 H 4.743325 2.978141 2.372971 3.479413 4.308813 22 H 6.406235 4.831096 4.711443 4.128263 5.150629 23 H 5.570100 4.483244 4.778072 2.883481 3.893540 24 H 5.646849 4.721847 4.350502 3.348897 4.165213 16 17 18 19 20 16 H 0.000000 17 H 1.777402 0.000000 18 O 2.603751 3.329273 0.000000 19 H 3.496517 4.083620 0.971195 0.000000 20 H 3.189090 2.649749 3.382790 3.574936 0.000000 21 H 3.786444 3.803323 2.709914 2.434935 1.751699 22 H 3.797421 4.357991 3.937810 3.990695 2.547643 23 H 2.291167 3.091026 3.491323 3.968645 2.498802 24 H 2.863129 3.995758 2.629783 2.822357 3.078574 21 22 23 24 21 H 0.000000 22 H 2.437296 0.000000 23 H 3.080703 1.765446 0.000000 24 H 2.568122 1.775602 1.768101 0.000000 Stoichiometry C7H16O Framework group C1[X(C7H16O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.045127 -0.429956 -0.076751 2 6 0 1.615627 -0.867174 -0.409761 3 6 0 0.501138 0.118302 0.020079 4 6 0 -0.875766 -0.500228 -0.323042 5 6 0 -2.103414 0.322794 0.086593 6 6 0 -3.416797 -0.442388 -0.104954 7 1 0 -4.279883 0.165081 0.191188 8 1 0 -3.560993 -0.734670 -1.152835 9 1 0 -3.435213 -1.360101 0.496599 10 1 0 -1.993640 0.625608 1.134848 11 1 0 -2.142621 1.252108 -0.496084 12 1 0 -0.912891 -0.708780 -1.402256 13 1 0 -0.932143 -1.486021 0.167799 14 6 0 0.684940 1.495085 -0.624176 15 1 0 -0.085879 2.189773 -0.279079 16 1 0 1.655358 1.920118 -0.352856 17 1 0 0.627756 1.426108 -1.716362 18 8 0 0.587285 0.360017 1.437346 19 1 0 0.477111 -0.495428 1.883772 20 1 0 1.523573 -1.057152 -1.488105 21 1 0 1.413469 -1.833939 0.078078 22 1 0 3.752777 -1.244408 -0.269061 23 1 0 3.363130 0.427965 -0.679114 24 1 0 3.126690 -0.145013 0.976776 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9469492 0.9864142 0.9583768 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6198772520 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 2.71D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/379422/Gau-13453.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.012691 -0.000282 -0.000382 Ang= 1.46 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) = -351.609057431 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0098 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 0.000038390 0.000012301 -0.000576920 2 6 -0.000608427 0.000311354 0.000699730 3 6 -0.000039483 0.000148203 0.000075627 4 6 -0.000932822 0.000272750 0.000446131 5 6 0.000772095 0.000096596 -0.000462439 6 6 -0.000120055 -0.000152125 0.000433143 7 1 -0.000032197 0.000032379 -0.000170037 8 1 0.000018501 -0.000005684 -0.000125890 9 1 0.000051766 0.000020148 -0.000039429 10 1 -0.000199040 -0.000299120 0.000098893 11 1 -0.000277120 0.000065823 0.000111703 12 1 0.000217165 0.000058910 -0.000106247 13 1 0.000219644 -0.000117067 -0.000361986 14 6 0.000388792 0.000436178 -0.000384920 15 1 -0.000181269 -0.000089799 0.000023127 16 1 -0.000017599 -0.000037984 0.000208818 17 1 -0.000145096 -0.000139208 0.000119848 18 8 0.000477035 -0.000251766 -0.000353055 19 1 -0.000219715 0.000005472 0.000183742 20 1 0.000172742 0.000037672 -0.000109891 21 1 0.000405688 -0.000062507 -0.000092945 22 1 0.000117639 -0.000039732 0.000060955 23 1 -0.000109243 -0.000031454 0.000219758 24 1 0.000002609 -0.000271342 0.000102283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932822 RMS 0.000277927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424795 RMS 0.000132460 Search for a local minimum. Step number 5 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -4.66D-05 DEPred=-7.11D-05 R= 6.55D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.5449D+00 5.4167D-01 Trust test= 6.55D-01 RLast= 1.81D-01 DXMaxT set to 9.19D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00217 0.00237 0.00237 0.00237 0.00246 Eigenvalues --- 0.00369 0.00438 0.03107 0.03396 0.03474 Eigenvalues --- 0.04426 0.04578 0.04662 0.04767 0.05362 Eigenvalues --- 0.05369 0.05380 0.05447 0.05489 0.05527 Eigenvalues --- 0.06226 0.06465 0.08285 0.08754 0.08854 Eigenvalues --- 0.12203 0.12540 0.12617 0.14853 0.15786 Eigenvalues --- 0.15956 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16201 0.16546 0.17554 Eigenvalues --- 0.21041 0.21960 0.25234 0.26991 0.28517 Eigenvalues --- 0.28519 0.28523 0.28659 0.31321 0.33834 Eigenvalues --- 0.34390 0.34782 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34826 0.34967 0.35898 Eigenvalues --- 0.47104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.56216075D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58824 0.33006 0.08169 Iteration 1 RMS(Cart)= 0.01463550 RMS(Int)= 0.00006778 Iteration 2 RMS(Cart)= 0.00010530 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89413 0.00022 0.00087 0.00028 0.00115 2.89529 R2 2.07103 -0.00012 -0.00017 -0.00016 -0.00033 2.07070 R3 2.07009 -0.00016 -0.00021 -0.00024 -0.00045 2.06964 R4 2.06816 0.00017 0.00006 0.00011 0.00018 2.06834 R5 2.92634 -0.00012 -0.00043 0.00024 -0.00019 2.92615 R6 2.07646 -0.00008 -0.00030 -0.00004 -0.00034 2.07612 R7 2.08169 -0.00018 -0.00050 -0.00016 -0.00066 2.08104 R8 2.92522 -0.00017 -0.00012 -0.00002 -0.00014 2.92508 R9 2.89343 0.00016 -0.00079 0.00104 0.00025 2.89368 R10 2.72179 0.00037 0.00172 -0.00020 0.00152 2.72331 R11 2.89830 0.00011 0.00094 -0.00011 0.00083 2.89914 R12 2.07833 -0.00009 -0.00040 0.00000 -0.00040 2.07793 R13 2.08375 -0.00015 -0.00055 -0.00007 -0.00062 2.08313 R14 2.89515 0.00012 0.00150 -0.00058 0.00092 2.89607 R15 2.07232 0.00008 -0.00025 0.00017 -0.00008 2.07224 R16 2.07412 -0.00011 -0.00056 0.00011 -0.00045 2.07367 R17 2.07150 -0.00010 -0.00019 -0.00012 -0.00031 2.07119 R18 2.07378 -0.00006 -0.00028 0.00001 -0.00027 2.07350 R19 2.07389 -0.00005 -0.00023 -0.00001 -0.00025 2.07364 R20 2.06650 -0.00016 -0.00014 -0.00024 -0.00039 2.06612 R21 2.06662 -0.00020 -0.00018 -0.00026 -0.00044 2.06618 R22 2.07087 -0.00004 0.00022 -0.00047 -0.00025 2.07061 R23 1.83529 0.00018 0.00001 0.00075 0.00076 1.83605 A1 1.93091 0.00000 -0.00220 0.00165 -0.00055 1.93036 A2 1.95517 -0.00015 -0.00006 -0.00071 -0.00076 1.95441 A3 1.93179 -0.00017 -0.00009 -0.00097 -0.00106 1.93073 A4 1.87348 0.00008 0.00093 -0.00022 0.00071 1.87419 A5 1.89050 0.00002 0.00051 -0.00045 0.00006 1.89055 A6 1.87947 0.00023 0.00102 0.00071 0.00173 1.88120 A7 2.01499 -0.00009 -0.00032 -0.00109 -0.00140 2.01359 A8 1.91871 0.00012 0.00072 0.00040 0.00112 1.91984 A9 1.90238 0.00000 -0.00184 0.00071 -0.00113 1.90125 A10 1.89878 0.00002 0.00135 -0.00083 0.00052 1.89931 A11 1.87916 -0.00016 -0.00156 -0.00042 -0.00198 1.87718 A12 1.84159 0.00013 0.00178 0.00146 0.00324 1.84482 A13 1.90113 -0.00023 -0.00124 0.00018 -0.00105 1.90007 A14 1.94877 0.00018 0.00123 -0.00041 0.00083 1.94960 A15 1.91441 -0.00002 -0.00094 0.00046 -0.00048 1.91392 A16 1.95283 0.00009 0.00042 -0.00009 0.00033 1.95316 A17 1.91598 -0.00001 -0.00048 -0.00004 -0.00051 1.91547 A18 1.82963 0.00000 0.00103 -0.00011 0.00092 1.83055 A19 2.02458 -0.00026 -0.00031 -0.00160 -0.00191 2.02266 A20 1.90002 0.00011 0.00079 -0.00011 0.00068 1.90070 A21 1.87972 -0.00013 -0.00118 -0.00057 -0.00175 1.87797 A22 1.91434 0.00011 0.00017 0.00056 0.00073 1.91506 A23 1.89645 0.00008 -0.00134 0.00052 -0.00082 1.89563 A24 1.83957 0.00012 0.00208 0.00148 0.00356 1.84313 A25 1.96577 0.00000 -0.00254 0.00128 -0.00126 1.96451 A26 1.90007 -0.00004 0.00028 -0.00086 -0.00058 1.89950 A27 1.91894 -0.00007 0.00070 -0.00118 -0.00047 1.91847 A28 1.92116 -0.00006 -0.00051 -0.00022 -0.00072 1.92044 A29 1.90275 0.00000 0.00059 -0.00056 0.00003 1.90278 A30 1.85171 0.00018 0.00172 0.00154 0.00326 1.85497 A31 1.94381 -0.00018 -0.00101 -0.00014 -0.00114 1.94266 A32 1.94449 -0.00012 -0.00096 0.00006 -0.00090 1.94359 A33 1.94282 0.00003 -0.00031 0.00008 -0.00023 1.94259 A34 1.87770 0.00013 0.00084 -0.00011 0.00073 1.87843 A35 1.87770 0.00008 0.00062 0.00012 0.00074 1.87844 A36 1.87389 0.00007 0.00097 -0.00001 0.00096 1.87485 A37 1.93245 -0.00012 -0.00043 -0.00004 -0.00048 1.93197 A38 1.93008 0.00001 -0.00016 0.00040 0.00024 1.93032 A39 1.93531 -0.00029 -0.00063 -0.00172 -0.00234 1.93297 A40 1.87579 0.00008 0.00038 0.00052 0.00090 1.87670 A41 1.89412 0.00018 0.00051 0.00035 0.00086 1.89499 A42 1.89445 0.00015 0.00038 0.00057 0.00095 1.89540 A43 1.87309 -0.00042 0.00000 -0.00289 -0.00290 1.87019 D1 2.98670 -0.00013 0.00925 -0.00509 0.00416 2.99085 D2 -1.14082 -0.00007 0.01141 -0.00670 0.00471 -1.13611 D3 0.86983 0.00014 0.01290 -0.00433 0.00857 0.87839 D4 -1.20684 -0.00013 0.00890 -0.00472 0.00418 -1.20266 D5 0.94884 -0.00008 0.01106 -0.00633 0.00473 0.95357 D6 2.95948 0.00014 0.01255 -0.00396 0.00859 2.96807 D7 0.89101 -0.00005 0.01010 -0.00497 0.00514 0.89615 D8 3.04669 0.00001 0.01226 -0.00657 0.00569 3.05238 D9 -1.22586 0.00022 0.01375 -0.00421 0.00955 -1.21631 D10 -3.09305 0.00026 0.01624 0.00209 0.01834 -3.07472 D11 1.02471 0.00019 0.01575 0.00235 0.01810 1.04281 D12 -0.99564 0.00009 0.01434 0.00244 0.01677 -0.97887 D13 1.02400 0.00015 0.01442 0.00303 0.01746 1.04146 D14 -1.14142 0.00008 0.01393 0.00329 0.01722 -1.12420 D15 3.12141 -0.00002 0.01252 0.00337 0.01589 3.13731 D16 -0.96370 0.00008 0.01248 0.00195 0.01443 -0.94926 D17 -3.12912 0.00000 0.01198 0.00221 0.01419 -3.11493 D18 1.13372 -0.00009 0.01057 0.00230 0.01287 1.14659 D19 3.10156 -0.00024 -0.01730 0.00039 -0.01691 3.08465 D20 -1.01324 -0.00020 -0.01665 -0.00014 -0.01680 -1.03004 D21 0.97300 -0.00007 -0.01444 0.00124 -0.01320 0.95980 D22 -1.01860 -0.00012 -0.01632 -0.00005 -0.01638 -1.03498 D23 1.14978 -0.00008 -0.01568 -0.00059 -0.01627 1.13351 D24 3.13603 0.00005 -0.01346 0.00080 -0.01267 3.12336 D25 1.00512 -0.00007 -0.01510 -0.00026 -0.01536 0.98976 D26 -3.10968 -0.00002 -0.01446 -0.00079 -0.01525 -3.12493 D27 -1.12343 0.00011 -0.01224 0.00059 -0.01165 -1.13509 D28 -3.10148 -0.00008 -0.00407 0.00256 -0.00151 -3.10299 D29 -1.02428 -0.00005 -0.00397 0.00343 -0.00054 -1.02482 D30 1.07813 -0.00004 -0.00401 0.00328 -0.00073 1.07740 D31 1.04565 0.00002 -0.00366 0.00267 -0.00099 1.04466 D32 3.12285 0.00005 -0.00356 0.00355 -0.00001 3.12283 D33 -1.05793 0.00006 -0.00360 0.00340 -0.00020 -1.05813 D34 -1.02992 -0.00002 -0.00393 0.00283 -0.00110 -1.03102 D35 1.04728 0.00001 -0.00383 0.00370 -0.00013 1.04715 D36 -3.13350 0.00002 -0.00388 0.00355 -0.00032 -3.13382 D37 -1.04441 0.00016 -0.00133 -0.00014 -0.00147 -1.04588 D38 1.04394 -0.00015 -0.00372 0.00035 -0.00338 1.04056 D39 -3.13903 -0.00004 -0.00288 0.00016 -0.00272 3.14144 D40 -2.99877 0.00012 -0.00748 0.00267 -0.00481 -3.00358 D41 -0.86294 0.00001 -0.00962 0.00264 -0.00697 -0.86991 D42 1.15867 0.00016 -0.00700 0.00335 -0.00365 1.15502 D43 1.12345 0.00008 -0.00845 0.00357 -0.00488 1.11857 D44 -3.02391 -0.00003 -0.01059 0.00354 -0.00705 -3.03095 D45 -1.00230 0.00012 -0.00797 0.00425 -0.00372 -1.00602 D46 -0.87911 -0.00016 -0.01028 0.00122 -0.00906 -0.88816 D47 1.25672 -0.00027 -0.01242 0.00119 -0.01122 1.24550 D48 -3.00486 -0.00012 -0.00980 0.00190 -0.00790 -3.01275 D49 -3.13896 0.00002 -0.00283 0.00487 0.00205 -3.13691 D50 -1.04235 -0.00002 -0.00309 0.00468 0.00158 -1.04077 D51 1.04875 0.00001 -0.00272 0.00476 0.00204 1.05079 D52 1.02032 0.00011 -0.00109 0.00525 0.00416 1.02448 D53 3.11692 0.00008 -0.00136 0.00505 0.00370 3.12062 D54 -1.07516 0.00011 -0.00099 0.00514 0.00415 -1.07101 D55 -1.00406 -0.00006 -0.00321 0.00384 0.00062 -1.00343 D56 1.09255 -0.00010 -0.00348 0.00364 0.00016 1.09271 D57 -3.09953 -0.00007 -0.00311 0.00372 0.00061 -3.09892 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.049965 0.001800 NO RMS Displacement 0.014641 0.001200 NO Predicted change in Energy=-2.049476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146619 -0.103981 0.008448 2 6 0 0.043308 0.050056 1.520928 3 6 0 1.513732 0.079039 2.005397 4 6 0 1.530042 0.140698 3.551968 5 6 0 2.915455 0.097399 4.209534 6 6 0 2.838574 -0.032228 5.734640 7 1 0 3.838332 -0.056477 6.183164 8 1 0 2.294779 0.810114 6.180404 9 1 0 2.319090 -0.952294 6.030839 10 1 0 3.480730 -0.742966 3.789122 11 1 0 3.478336 1.004510 3.955627 12 1 0 0.992428 1.042726 3.878195 13 1 0 0.936482 -0.709690 3.925721 14 6 0 2.293549 1.238543 1.379119 15 1 0 3.338124 1.220385 1.701506 16 1 0 2.284247 1.163661 0.288352 17 1 0 1.856077 2.200989 1.667075 18 8 0 2.195051 -1.109519 1.558245 19 1 0 1.724772 -1.869749 1.938879 20 1 0 -0.463752 0.959004 1.872637 21 1 0 -0.458056 -0.787239 2.031117 22 1 0 -1.202760 -0.268598 -0.232738 23 1 0 0.178816 0.787366 -0.538421 24 1 0 0.428953 -0.955613 -0.367600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532121 0.000000 3 C 2.603472 1.548450 0.000000 4 C 3.927798 2.518674 1.547886 0.000000 5 C 5.202497 3.934473 2.612161 1.534157 0.000000 6 C 6.458003 5.057238 3.959147 2.550729 1.532535 7 H 7.349095 6.012487 4.782872 3.505748 2.184169 8 H 6.699928 5.230443 4.309894 2.818087 2.185756 9 H 6.562663 5.150067 4.232781 2.821707 2.185099 10 H 5.278206 4.193979 2.779649 2.154596 1.096583 11 H 5.472593 4.317194 2.918829 2.169092 1.097340 12 H 4.193722 2.728174 2.169752 1.099595 2.168286 13 H 4.109139 2.675445 2.154752 1.102345 2.155986 14 C 3.104115 2.548764 1.531270 2.551368 3.114519 15 H 4.094365 3.501156 2.173345 2.803408 2.780280 16 H 2.755789 2.789475 2.172175 3.502352 4.112300 17 H 3.474870 2.816737 2.175853 2.811391 3.465758 18 O 2.982682 2.444587 1.441114 2.445447 3.000828 19 H 3.216614 2.586050 1.961310 2.584932 3.231605 20 H 2.169265 1.098634 2.168504 2.732214 4.197915 21 H 2.157551 1.101236 2.153845 2.669567 4.112014 22 H 1.095766 2.174757 3.536867 4.686121 6.068561 23 H 1.095204 2.191553 2.958840 4.356061 5.523434 24 H 1.094520 2.174082 2.806843 4.216315 5.314291 6 7 8 9 10 6 C 0.000000 7 H 1.096028 0.000000 8 H 1.097250 1.770182 0.000000 9 H 1.097323 1.770250 1.768910 0.000000 10 H 2.168537 2.516065 3.088166 2.533480 0.000000 11 H 2.156156 2.493433 2.527495 3.078869 1.755392 12 H 2.830225 3.823650 2.655258 3.220872 3.064030 13 H 2.710922 3.734095 3.039469 2.530214 2.548130 14 C 4.569735 5.209825 4.820362 5.141878 3.338246 15 H 4.252618 4.686773 4.617079 4.949959 2.869359 16 H 5.603524 6.217131 5.902659 6.120019 4.161993 17 H 4.743169 5.424071 4.743114 5.403704 3.976110 18 O 4.360844 5.019875 5.005926 4.477076 2.600797 19 H 4.361748 5.076322 5.049466 4.235454 2.788625 20 H 5.177158 6.174121 5.117472 5.356110 4.704100 21 H 5.015366 6.019340 5.229361 4.872120 4.313534 22 H 7.210953 8.162193 7.384090 7.218259 6.191563 23 H 6.862750 7.699599 7.044176 7.124771 5.654394 24 H 6.625425 7.439410 7.033879 6.671781 5.161095 11 12 13 14 15 11 H 0.000000 12 H 2.487408 0.000000 13 H 3.066007 1.753953 0.000000 14 C 2.845502 2.824295 3.481727 0.000000 15 H 2.268771 3.204969 3.800027 1.093343 0.000000 16 H 3.860063 3.817119 4.307711 1.093374 1.763768 17 H 3.049715 2.641310 3.797261 1.095721 1.777423 18 O 3.444326 3.385356 2.710868 2.356943 2.599153 19 H 3.924745 3.574883 2.432012 3.209100 3.494021 20 H 4.458809 2.479865 2.993384 2.815033 3.814691 21 H 4.733845 2.977310 2.353779 3.478538 4.306992 22 H 6.409045 4.841300 4.697201 4.134457 5.155385 23 H 5.579467 4.498185 4.769046 2.890089 3.896922 24 H 5.641907 4.726272 4.330205 3.367799 4.180843 16 17 18 19 20 16 H 0.000000 17 H 1.777711 0.000000 18 O 2.605366 3.329596 0.000000 19 H 3.498405 4.081915 0.971595 0.000000 20 H 3.178576 2.639392 3.383321 3.577132 0.000000 21 H 3.789917 3.797005 2.714120 2.438252 1.753429 22 H 3.805538 4.366306 3.931906 3.981212 2.546712 23 H 2.293031 3.110586 3.472661 3.948070 2.501111 24 H 2.892009 4.017552 2.617569 2.799043 3.079179 21 22 23 24 21 H 0.000000 22 H 2.438978 0.000000 23 H 3.080181 1.765575 0.000000 24 H 2.563003 1.775574 1.769103 0.000000 Stoichiometry C7H16O Framework group C1[X(C7H16O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.042633 -0.438036 -0.063461 2 6 0 1.614740 -0.861264 -0.423178 3 6 0 0.501331 0.122253 0.013525 4 6 0 -0.875384 -0.493565 -0.334864 5 6 0 -2.102001 0.317911 0.101660 6 6 0 -3.415235 -0.444647 -0.104697 7 1 0 -4.277433 0.154925 0.209001 8 1 0 -3.561475 -0.710617 -1.159131 9 1 0 -3.430260 -1.376636 0.474345 10 1 0 -1.988208 0.591170 1.157536 11 1 0 -2.144532 1.261202 -0.457400 12 1 0 -0.919051 -0.678601 -1.417899 13 1 0 -0.924967 -1.488062 0.138086 14 6 0 0.685923 1.504062 -0.619973 15 1 0 -0.085537 2.195503 -0.270462 16 1 0 1.656050 1.926809 -0.345008 17 1 0 0.629163 1.441026 -1.712405 18 8 0 0.586780 0.351736 1.433682 19 1 0 0.473200 -0.508739 1.870349 20 1 0 1.534258 -1.029708 -1.505835 21 1 0 1.401414 -1.834226 0.046459 22 1 0 3.748665 -1.250782 -0.267582 23 1 0 3.370003 0.432677 -0.641528 24 1 0 3.112434 -0.180118 0.997943 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9418153 0.9874215 0.9591528 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6688900591 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 2.71D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/379422/Gau-13453.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004897 0.000100 0.000099 Ang= -0.56 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) = -351.609073122 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0098 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 0.000009469 0.000006247 -0.000081973 2 6 -0.000159788 0.000020115 0.000056100 3 6 0.000130288 0.000034508 -0.000084154 4 6 -0.000105503 0.000021934 0.000089084 5 6 0.000150877 0.000038159 0.000006395 6 6 0.000004177 -0.000021828 0.000002895 7 1 0.000008987 0.000002511 -0.000012018 8 1 -0.000000292 0.000002238 0.000014965 9 1 0.000008369 -0.000000128 0.000015040 10 1 -0.000050784 0.000001226 0.000001047 11 1 -0.000045507 0.000006251 0.000007894 12 1 0.000014976 -0.000026437 -0.000018997 13 1 0.000016965 -0.000021160 -0.000040738 14 6 0.000052895 0.000129780 -0.000079777 15 1 -0.000032775 -0.000016994 0.000002875 16 1 -0.000012581 -0.000001665 0.000034144 17 1 -0.000036441 0.000011787 0.000024905 18 8 -0.000097575 -0.000193539 0.000085754 19 1 0.000086962 0.000065426 -0.000072194 20 1 0.000033927 -0.000017656 0.000011022 21 1 0.000042973 -0.000013866 -0.000019465 22 1 0.000002875 -0.000003574 -0.000003743 23 1 -0.000024614 -0.000001320 0.000031808 24 1 0.000002120 -0.000022015 0.000029132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193539 RMS 0.000055759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113770 RMS 0.000027104 Search for a local minimum. Step number 6 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.57D-05 DEPred=-2.05D-05 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 1.5449D+00 2.2067D-01 Trust test= 7.66D-01 RLast= 7.36D-02 DXMaxT set to 9.19D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00236 0.00237 0.00237 0.00248 Eigenvalues --- 0.00369 0.00466 0.03123 0.03416 0.03462 Eigenvalues --- 0.04365 0.04496 0.04671 0.04754 0.05369 Eigenvalues --- 0.05376 0.05383 0.05462 0.05498 0.05528 Eigenvalues --- 0.06222 0.06427 0.08250 0.08688 0.08818 Eigenvalues --- 0.12192 0.12525 0.12592 0.15030 0.15567 Eigenvalues --- 0.15800 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16032 0.16178 0.16556 0.17830 Eigenvalues --- 0.20977 0.21979 0.25178 0.27359 0.28513 Eigenvalues --- 0.28519 0.28549 0.28626 0.31931 0.33828 Eigenvalues --- 0.34431 0.34779 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34817 0.34847 0.34927 0.36243 Eigenvalues --- 0.47119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.18001416D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99134 0.00009 0.00114 0.00743 Iteration 1 RMS(Cart)= 0.00086977 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89529 0.00003 0.00005 0.00012 0.00017 2.89545 R2 2.07070 0.00000 0.00000 -0.00002 -0.00002 2.07068 R3 2.06964 -0.00002 0.00000 -0.00007 -0.00007 2.06956 R4 2.06834 0.00001 0.00000 0.00003 0.00003 2.06837 R5 2.92615 0.00007 0.00000 0.00027 0.00027 2.92642 R6 2.07612 -0.00002 0.00000 -0.00007 -0.00007 2.07604 R7 2.08104 -0.00002 -0.00001 -0.00007 -0.00008 2.08095 R8 2.92508 0.00008 0.00002 0.00027 0.00029 2.92537 R9 2.89368 0.00008 -0.00005 0.00034 0.00029 2.89398 R10 2.72331 0.00009 0.00000 0.00029 0.00029 2.72360 R11 2.89914 0.00007 0.00005 0.00022 0.00027 2.89941 R12 2.07793 -0.00003 -0.00001 -0.00009 -0.00010 2.07783 R13 2.08313 -0.00001 -0.00002 -0.00002 -0.00004 2.08309 R14 2.89607 0.00003 0.00007 0.00008 0.00015 2.89622 R15 2.07224 -0.00003 -0.00001 -0.00007 -0.00008 2.07216 R16 2.07367 -0.00002 -0.00002 -0.00007 -0.00008 2.07359 R17 2.07119 0.00000 0.00000 0.00000 -0.00001 2.07119 R18 2.07350 0.00001 -0.00001 0.00004 0.00003 2.07353 R19 2.07364 0.00000 0.00000 0.00001 0.00000 2.07364 R20 2.06612 -0.00002 0.00000 -0.00008 -0.00008 2.06604 R21 2.06618 -0.00003 0.00000 -0.00011 -0.00011 2.06607 R22 2.07061 0.00002 0.00001 0.00005 0.00006 2.07067 R23 1.83605 -0.00011 -0.00010 -0.00024 -0.00035 1.83570 A1 1.93036 0.00002 -0.00007 0.00015 0.00009 1.93045 A2 1.95441 -0.00002 0.00001 -0.00013 -0.00012 1.95429 A3 1.93073 -0.00004 -0.00001 -0.00028 -0.00029 1.93044 A4 1.87419 0.00000 0.00002 -0.00003 -0.00001 1.87418 A5 1.89055 0.00001 0.00002 0.00000 0.00002 1.89057 A6 1.88120 0.00004 0.00002 0.00030 0.00033 1.88153 A7 2.01359 -0.00002 0.00003 -0.00015 -0.00012 2.01346 A8 1.91984 0.00003 -0.00001 0.00031 0.00031 1.92014 A9 1.90125 0.00000 -0.00005 -0.00005 -0.00010 1.90115 A10 1.89931 -0.00002 0.00001 -0.00015 -0.00014 1.89917 A11 1.87718 0.00000 -0.00005 -0.00025 -0.00029 1.87689 A12 1.84482 0.00001 0.00007 0.00031 0.00039 1.84521 A13 1.90007 -0.00002 -0.00002 -0.00044 -0.00046 1.89961 A14 1.94960 0.00000 0.00004 -0.00001 0.00003 1.94963 A15 1.91392 -0.00001 -0.00002 -0.00011 -0.00013 1.91379 A16 1.95316 0.00000 0.00002 0.00006 0.00008 1.95324 A17 1.91547 -0.00001 0.00001 -0.00010 -0.00009 1.91538 A18 1.83055 0.00004 -0.00003 0.00063 0.00060 1.83115 A19 2.02266 0.00000 0.00004 -0.00007 -0.00003 2.02263 A20 1.90070 0.00000 -0.00001 -0.00003 -0.00003 1.90067 A21 1.87797 -0.00003 -0.00003 -0.00036 -0.00039 1.87757 A22 1.91506 0.00000 -0.00003 0.00009 0.00006 1.91513 A23 1.89563 0.00002 -0.00005 0.00013 0.00009 1.89572 A24 1.84313 0.00001 0.00008 0.00026 0.00034 1.84346 A25 1.96451 0.00006 -0.00007 0.00026 0.00019 1.96470 A26 1.89950 -0.00004 0.00000 -0.00044 -0.00044 1.89906 A27 1.91847 -0.00003 0.00002 -0.00019 -0.00016 1.91831 A28 1.92044 -0.00001 -0.00001 -0.00004 -0.00005 1.92039 A29 1.90278 -0.00001 0.00001 0.00001 0.00003 1.90280 A30 1.85497 0.00003 0.00006 0.00039 0.00045 1.85543 A31 1.94266 -0.00002 -0.00002 -0.00017 -0.00019 1.94247 A32 1.94359 0.00001 -0.00002 0.00008 0.00006 1.94365 A33 1.94259 0.00003 -0.00001 0.00021 0.00020 1.94279 A34 1.87843 0.00000 0.00002 -0.00006 -0.00004 1.87839 A35 1.87844 0.00000 0.00001 -0.00003 -0.00002 1.87842 A36 1.87485 -0.00002 0.00002 -0.00005 -0.00002 1.87483 A37 1.93197 -0.00003 0.00001 -0.00024 -0.00023 1.93174 A38 1.93032 -0.00001 0.00001 -0.00002 -0.00001 1.93031 A39 1.93297 -0.00002 -0.00006 -0.00018 -0.00024 1.93273 A40 1.87670 0.00002 0.00001 0.00009 0.00010 1.87680 A41 1.89499 0.00003 0.00002 0.00018 0.00020 1.89519 A42 1.89540 0.00002 0.00001 0.00018 0.00019 1.89559 A43 1.87019 0.00008 -0.00009 0.00040 0.00031 1.87049 D1 2.99085 0.00000 0.00054 -0.00046 0.00008 2.99093 D2 -1.13611 -0.00001 0.00056 -0.00052 0.00005 -1.13606 D3 0.87839 0.00001 0.00062 0.00000 0.00062 0.87902 D4 -1.20266 0.00000 0.00053 -0.00048 0.00005 -1.20261 D5 0.95357 -0.00002 0.00055 -0.00053 0.00002 0.95359 D6 2.96807 0.00001 0.00061 -0.00001 0.00059 2.96866 D7 0.89615 0.00000 0.00056 -0.00037 0.00019 0.89634 D8 3.05238 -0.00001 0.00059 -0.00043 0.00016 3.05254 D9 -1.21631 0.00002 0.00064 0.00009 0.00073 -1.21557 D10 -3.07472 0.00001 -0.00001 0.00021 0.00020 -3.07452 D11 1.04281 0.00002 -0.00005 0.00045 0.00040 1.04321 D12 -0.97887 -0.00002 -0.00003 -0.00025 -0.00028 -0.97914 D13 1.04146 0.00000 -0.00003 0.00002 -0.00001 1.04145 D14 -1.12420 0.00001 -0.00007 0.00026 0.00020 -1.12401 D15 3.13731 -0.00003 -0.00005 -0.00043 -0.00048 3.13683 D16 -0.94926 0.00000 -0.00010 -0.00014 -0.00024 -0.94950 D17 -3.11493 0.00001 -0.00013 0.00010 -0.00003 -3.11496 D18 1.14659 -0.00003 -0.00011 -0.00060 -0.00071 1.14588 D19 3.08465 0.00000 -0.00016 0.00161 0.00145 3.08610 D20 -1.03004 0.00000 -0.00017 0.00166 0.00149 -1.02855 D21 0.95980 0.00000 -0.00010 0.00176 0.00166 0.96146 D22 -1.03498 -0.00001 -0.00011 0.00133 0.00122 -1.03377 D23 1.13351 -0.00001 -0.00012 0.00137 0.00125 1.13476 D24 3.12336 -0.00002 -0.00005 0.00147 0.00142 3.12478 D25 0.98976 0.00003 -0.00013 0.00207 0.00195 0.99171 D26 -3.12493 0.00003 -0.00014 0.00212 0.00198 -3.12295 D27 -1.13509 0.00003 -0.00007 0.00222 0.00215 -1.13293 D28 -3.10299 -0.00001 -0.00008 0.00042 0.00034 -3.10265 D29 -1.02482 -0.00001 -0.00006 0.00038 0.00031 -1.02451 D30 1.07740 -0.00001 -0.00007 0.00047 0.00040 1.07779 D31 1.04466 0.00001 -0.00010 0.00096 0.00086 1.04552 D32 3.12283 0.00001 -0.00008 0.00091 0.00083 3.12367 D33 -1.05813 0.00002 -0.00009 0.00101 0.00092 -1.05722 D34 -1.03102 0.00000 -0.00010 0.00066 0.00056 -1.03046 D35 1.04715 0.00000 -0.00008 0.00061 0.00054 1.04769 D36 -3.13382 0.00000 -0.00009 0.00071 0.00062 -3.13320 D37 -1.04588 0.00002 -0.00009 0.00134 0.00125 -1.04463 D38 1.04056 -0.00002 -0.00012 0.00067 0.00055 1.04111 D39 3.14144 0.00001 -0.00011 0.00105 0.00094 -3.14081 D40 -3.00358 0.00001 -0.00046 0.00040 -0.00005 -3.00363 D41 -0.86991 0.00001 -0.00052 0.00022 -0.00031 -0.87022 D42 1.15502 0.00000 -0.00044 0.00034 -0.00010 1.15492 D43 1.11857 0.00001 -0.00046 0.00042 -0.00004 1.11853 D44 -3.03095 0.00001 -0.00052 0.00023 -0.00029 -3.03124 D45 -1.00602 0.00001 -0.00044 0.00036 -0.00009 -1.00611 D46 -0.88816 -0.00001 -0.00051 -0.00001 -0.00052 -0.88868 D47 1.24550 -0.00001 -0.00058 -0.00020 -0.00077 1.24473 D48 -3.01275 -0.00002 -0.00049 -0.00007 -0.00057 -3.01332 D49 -3.13691 -0.00001 -0.00010 -0.00062 -0.00072 -3.13763 D50 -1.04077 -0.00001 -0.00011 -0.00075 -0.00086 -1.04163 D51 1.05079 0.00000 -0.00010 -0.00061 -0.00071 1.05008 D52 1.02448 0.00001 -0.00004 -0.00022 -0.00026 1.02422 D53 3.12062 0.00001 -0.00005 -0.00034 -0.00039 3.12023 D54 -1.07101 0.00002 -0.00004 -0.00021 -0.00024 -1.07125 D55 -1.00343 -0.00001 -0.00011 -0.00068 -0.00079 -1.00422 D56 1.09271 -0.00002 -0.00012 -0.00080 -0.00092 1.09179 D57 -3.09892 -0.00001 -0.00011 -0.00066 -0.00077 -3.09969 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003045 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-3.523075D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146802 -0.103688 0.008364 2 6 0 0.043309 0.050293 1.520915 3 6 0 1.513978 0.078680 2.005139 4 6 0 1.529905 0.140057 3.551880 5 6 0 2.915382 0.098173 4.209735 6 6 0 2.838672 -0.031772 5.734900 7 1 0 3.838557 -0.055697 6.183149 8 1 0 2.294704 0.810330 6.180944 9 1 0 2.319614 -0.952053 6.031185 10 1 0 3.481161 -0.741744 3.789215 11 1 0 3.477169 1.005939 3.955934 12 1 0 0.991202 1.041365 3.878126 13 1 0 0.937334 -0.711301 3.924934 14 6 0 2.294115 1.238302 1.379096 15 1 0 3.338736 1.219293 1.701136 16 1 0 2.284315 1.164015 0.288349 17 1 0 1.857043 2.200690 1.667975 18 8 0 2.194537 -1.110518 1.558045 19 1 0 1.723490 -1.870459 1.937839 20 1 0 -0.463218 0.959366 1.872950 21 1 0 -0.457886 -0.787109 2.030999 22 1 0 -1.203007 -0.267811 -0.232838 23 1 0 0.179016 0.787528 -0.538410 24 1 0 0.428364 -0.955741 -0.367402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532209 0.000000 3 C 2.603567 1.548595 0.000000 4 C 3.927756 2.518500 1.548041 0.000000 5 C 5.202811 3.934571 2.612385 1.534299 0.000000 6 C 6.458440 5.057516 3.959562 2.551073 1.532612 7 H 7.349378 6.012617 4.783042 3.505962 2.184100 8 H 6.700532 5.230900 4.310707 2.818894 2.185881 9 H 6.563330 5.150611 4.233262 2.821931 2.185313 10 H 5.278642 4.194202 2.779538 2.154368 1.096542 11 H 5.472453 4.316708 2.918823 2.169066 1.097296 12 H 4.193002 2.727118 2.169825 1.099542 2.168419 13 H 4.109023 2.675559 2.154577 1.102325 2.156162 14 C 3.104500 2.549040 1.531426 2.551695 3.114222 15 H 4.094476 3.501268 2.173283 2.803904 2.780146 16 H 2.756047 2.789570 2.172265 3.502607 4.112363 17 H 3.475610 2.816995 2.175845 2.811107 3.464275 18 O 2.982799 2.444718 1.441265 2.445619 3.002001 19 H 3.215952 2.585754 1.961522 2.585494 3.233826 20 H 2.169536 1.098595 2.168498 2.731778 4.197279 21 H 2.157519 1.101192 2.153719 2.669088 4.112122 22 H 1.095757 2.174889 3.537033 4.686070 6.068898 23 H 1.095165 2.191518 2.958755 4.355984 5.523386 24 H 1.094536 2.173963 2.806695 4.216034 5.314713 6 7 8 9 10 6 C 0.000000 7 H 1.096024 0.000000 8 H 1.097266 1.770167 0.000000 9 H 1.097325 1.770236 1.768909 0.000000 10 H 2.168535 2.515813 3.088201 2.533743 0.000000 11 H 2.156211 2.493624 2.527283 3.079015 1.755621 12 H 2.830614 3.824147 2.656212 3.220877 3.063866 13 H 2.711609 3.734494 3.040953 2.530801 2.547627 14 C 4.569755 5.209477 4.820882 5.142006 3.337413 15 H 4.252821 4.686562 4.618002 4.950018 2.868105 16 H 5.603761 6.217075 5.903209 6.120388 4.161780 17 H 4.742084 5.422589 4.742525 5.402903 3.974334 18 O 4.361734 5.020661 5.007084 4.477693 2.601829 19 H 4.363723 5.078339 5.051422 4.237254 2.791236 20 H 5.176822 6.173608 5.117339 5.356173 4.703612 21 H 5.015647 6.019529 5.229781 4.872699 4.313869 22 H 7.211434 8.162552 7.384645 7.219074 6.192168 23 H 6.862904 7.699522 7.044600 7.125158 5.654306 24 H 6.625813 7.439705 7.034421 6.672238 5.161669 11 12 13 14 15 11 H 0.000000 12 H 2.487436 0.000000 13 H 3.066046 1.754118 0.000000 14 C 2.844943 2.825158 3.481824 0.000000 15 H 2.269096 3.206534 3.799896 1.093300 0.000000 16 H 3.859930 3.817549 4.307658 1.093318 1.763753 17 H 3.047457 2.641682 3.797291 1.095752 1.777541 18 O 3.445925 3.385468 2.709631 2.357730 2.599555 19 H 3.927055 3.574868 2.431098 3.209704 3.494513 20 H 4.457313 2.478466 2.993879 2.815063 3.814700 21 H 4.733397 2.975744 2.353588 3.478617 4.306831 22 H 6.408767 4.840302 4.697320 4.134800 5.155499 23 H 5.578947 4.497764 4.768960 2.890272 3.896899 24 H 5.642218 4.725435 4.329313 3.368250 4.180895 16 17 18 19 20 16 H 0.000000 17 H 1.777814 0.000000 18 O 2.606470 3.330177 0.000000 19 H 3.499053 4.082269 0.971412 0.000000 20 H 3.178329 2.639415 3.383378 3.576844 0.000000 21 H 3.789904 3.797055 2.713600 2.437360 1.753620 22 H 3.805677 4.366978 3.932013 3.980541 2.547076 23 H 2.292937 3.111421 3.472756 3.947418 2.501330 24 H 2.892737 4.018325 2.617379 2.797891 3.079242 21 22 23 24 21 H 0.000000 22 H 2.439228 0.000000 23 H 3.080096 1.765532 0.000000 24 H 2.562460 1.775592 1.769295 0.000000 Stoichiometry C7H16O Framework group C1[X(C7H16O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.042775 -0.437840 -0.064383 2 6 0 1.614709 -0.860876 -0.424010 3 6 0 0.501417 0.122453 0.013929 4 6 0 -0.875284 -0.493769 -0.334489 5 6 0 -2.102177 0.317999 0.101216 6 6 0 -3.415535 -0.444547 -0.104974 7 1 0 -4.277538 0.155210 0.208890 8 1 0 -3.562053 -0.710427 -1.159410 9 1 0 -3.430727 -1.376574 0.474005 10 1 0 -1.988413 0.591444 1.157005 11 1 0 -2.144399 1.260889 -0.458457 12 1 0 -0.918576 -0.679523 -1.417362 13 1 0 -0.924607 -1.487799 0.139424 14 6 0 0.685521 1.504749 -0.619023 15 1 0 -0.085635 2.195830 -0.268268 16 1 0 1.655873 1.927262 -0.344720 17 1 0 0.627634 1.442088 -1.711450 18 8 0 0.587328 0.350420 1.434455 19 1 0 0.474934 -0.510384 1.870373 20 1 0 1.533569 -1.028514 -1.506704 21 1 0 1.401493 -1.833916 0.045413 22 1 0 3.748857 -1.250303 -0.269406 23 1 0 3.369781 0.433347 -0.641866 24 1 0 3.112631 -0.181001 0.997297 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9408596 0.9872760 0.9590495 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6440270298 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 2.71D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/379422/Gau-13453.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000298 -0.000046 -0.000016 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -351.609073232 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0098 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 0.000006966 -0.000001531 0.000000571 2 6 -0.000043703 -0.000007816 -0.000010530 3 6 0.000035198 -0.000014753 -0.000026386 4 6 0.000002996 0.000000638 0.000032139 5 6 0.000007560 -0.000005455 0.000009144 6 6 0.000005376 0.000002250 -0.000024359 7 1 0.000010301 0.000003166 -0.000003167 8 1 0.000000558 -0.000004554 0.000003490 9 1 0.000010324 -0.000001576 -0.000004265 10 1 0.000001393 0.000003369 -0.000007956 11 1 -0.000010041 0.000006423 0.000004098 12 1 -0.000003402 -0.000010267 0.000000012 13 1 0.000008941 -0.000001844 -0.000007011 14 6 -0.000004545 -0.000014471 -0.000006416 15 1 -0.000002305 0.000005832 0.000003990 16 1 -0.000013079 0.000007010 -0.000001700 17 1 -0.000015665 -0.000007867 0.000010377 18 8 0.000023238 0.000093861 -0.000001768 19 1 -0.000013479 -0.000030194 0.000015529 20 1 0.000001743 -0.000017079 0.000001547 21 1 0.000000726 -0.000005699 0.000001304 22 1 -0.000003926 -0.000006545 0.000001542 23 1 -0.000005901 0.000001401 0.000003845 24 1 0.000000723 0.000005700 0.000005972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093861 RMS 0.000016271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055106 RMS 0.000009894 Search for a local minimum. Step number 7 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.10D-07 DEPred=-3.52D-07 R= 3.12D-01 Trust test= 3.12D-01 RLast= 6.46D-03 DXMaxT set to 9.19D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00221 0.00232 0.00237 0.00244 0.00248 Eigenvalues --- 0.00371 0.00463 0.03123 0.03416 0.03482 Eigenvalues --- 0.04195 0.04628 0.04682 0.04801 0.05366 Eigenvalues --- 0.05378 0.05381 0.05462 0.05498 0.05530 Eigenvalues --- 0.06251 0.06784 0.08129 0.08602 0.08804 Eigenvalues --- 0.12171 0.12483 0.12583 0.14754 0.15032 Eigenvalues --- 0.15866 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16035 0.16175 0.16636 0.18165 Eigenvalues --- 0.20478 0.21991 0.24615 0.27454 0.28502 Eigenvalues --- 0.28520 0.28558 0.28940 0.33206 0.34099 Eigenvalues --- 0.34521 0.34770 0.34801 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34826 0.34935 0.36068 0.36366 Eigenvalues --- 0.47846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.41593201D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93393 0.10641 -0.01990 -0.01713 -0.00331 Iteration 1 RMS(Cart)= 0.00031688 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89545 -0.00001 0.00000 -0.00001 -0.00002 2.89544 R2 2.07068 0.00000 0.00000 0.00001 0.00000 2.07069 R3 2.06956 0.00000 0.00000 0.00000 0.00000 2.06956 R4 2.06837 -0.00001 0.00000 -0.00002 -0.00001 2.06836 R5 2.92642 0.00003 0.00000 0.00014 0.00013 2.92655 R6 2.07604 -0.00001 0.00001 -0.00004 -0.00004 2.07601 R7 2.08095 0.00000 0.00000 -0.00001 -0.00001 2.08094 R8 2.92537 0.00002 -0.00002 0.00009 0.00007 2.92545 R9 2.89398 -0.00003 0.00003 -0.00008 -0.00005 2.89392 R10 2.72360 -0.00006 -0.00005 -0.00008 -0.00013 2.72347 R11 2.89941 -0.00001 -0.00003 0.00003 0.00000 2.89940 R12 2.07783 0.00000 0.00001 -0.00003 -0.00002 2.07781 R13 2.08309 -0.00001 0.00000 -0.00002 -0.00002 2.08307 R14 2.89622 -0.00002 -0.00004 -0.00003 -0.00007 2.89615 R15 2.07216 0.00000 0.00001 -0.00001 0.00000 2.07216 R16 2.07359 0.00000 0.00001 -0.00003 -0.00002 2.07357 R17 2.07119 0.00000 0.00000 0.00001 0.00001 2.07120 R18 2.07353 0.00000 0.00000 0.00001 0.00001 2.07354 R19 2.07364 0.00000 0.00000 -0.00001 -0.00001 2.07364 R20 2.06604 0.00001 0.00000 0.00001 0.00001 2.06604 R21 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R22 2.07067 -0.00001 -0.00003 0.00001 -0.00001 2.07066 R23 1.83570 0.00004 0.00004 0.00005 0.00009 1.83579 A1 1.93045 0.00000 0.00008 -0.00003 0.00005 1.93050 A2 1.95429 0.00000 -0.00002 0.00000 -0.00002 1.95427 A3 1.93044 -0.00001 -0.00002 -0.00006 -0.00008 1.93036 A4 1.87418 0.00000 -0.00002 0.00002 0.00000 1.87419 A5 1.89057 0.00000 -0.00002 0.00004 0.00002 1.89059 A6 1.88153 0.00000 0.00000 0.00004 0.00003 1.88156 A7 2.01346 -0.00002 -0.00003 -0.00008 -0.00011 2.01335 A8 1.92014 0.00001 -0.00001 0.00004 0.00002 1.92016 A9 1.90115 0.00001 0.00005 0.00002 0.00007 1.90121 A10 1.89917 0.00000 -0.00004 0.00000 -0.00004 1.89912 A11 1.87689 0.00001 0.00001 0.00004 0.00005 1.87694 A12 1.84521 0.00000 0.00003 0.00000 0.00002 1.84523 A13 1.89961 0.00001 0.00005 0.00004 0.00008 1.89970 A14 1.94963 -0.00001 -0.00003 0.00003 0.00000 1.94963 A15 1.91379 0.00001 0.00004 0.00004 0.00007 1.91387 A16 1.95324 0.00001 -0.00001 0.00005 0.00004 1.95328 A17 1.91538 -0.00001 0.00001 -0.00012 -0.00011 1.91527 A18 1.83115 -0.00001 -0.00006 -0.00004 -0.00010 1.83105 A19 2.02263 -0.00003 -0.00006 -0.00008 -0.00013 2.02250 A20 1.90067 0.00001 -0.00001 0.00006 0.00005 1.90072 A21 1.87757 0.00000 0.00001 -0.00009 -0.00008 1.87750 A22 1.91513 0.00001 0.00001 0.00009 0.00010 1.91523 A23 1.89572 0.00001 0.00002 0.00000 0.00003 1.89575 A24 1.84346 0.00000 0.00003 0.00001 0.00003 1.84350 A25 1.96470 0.00001 0.00006 0.00004 0.00009 1.96480 A26 1.89906 -0.00001 -0.00001 -0.00008 -0.00009 1.89897 A27 1.91831 -0.00001 -0.00004 -0.00002 -0.00006 1.91824 A28 1.92039 0.00000 0.00000 0.00002 0.00002 1.92041 A29 1.90280 -0.00001 -0.00003 -0.00001 -0.00004 1.90276 A30 1.85543 0.00001 0.00002 0.00006 0.00008 1.85551 A31 1.94247 0.00000 0.00001 -0.00005 -0.00003 1.94244 A32 1.94365 0.00000 0.00001 0.00003 0.00004 1.94369 A33 1.94279 0.00000 -0.00001 0.00003 0.00002 1.94281 A34 1.87839 0.00000 -0.00001 0.00000 -0.00001 1.87838 A35 1.87842 0.00000 0.00000 0.00000 0.00000 1.87842 A36 1.87483 0.00000 -0.00001 -0.00001 -0.00002 1.87482 A37 1.93174 0.00000 0.00002 -0.00006 -0.00004 1.93170 A38 1.93031 0.00000 0.00002 -0.00002 0.00000 1.93031 A39 1.93273 -0.00002 -0.00006 -0.00006 -0.00012 1.93262 A40 1.87680 0.00001 0.00001 0.00005 0.00006 1.87686 A41 1.89519 0.00001 0.00000 0.00005 0.00005 1.89524 A42 1.89559 0.00001 0.00001 0.00004 0.00005 1.89565 A43 1.87049 -0.00001 -0.00015 0.00016 0.00001 1.87050 D1 2.99093 0.00000 -0.00025 0.00020 -0.00004 2.99089 D2 -1.13606 0.00000 -0.00033 0.00017 -0.00016 -1.13622 D3 0.87902 0.00000 -0.00028 0.00019 -0.00009 0.87893 D4 -1.20261 0.00000 -0.00023 0.00021 -0.00002 -1.20263 D5 0.95359 0.00000 -0.00031 0.00017 -0.00014 0.95345 D6 2.96866 0.00000 -0.00026 0.00020 -0.00006 2.96860 D7 0.89634 0.00000 -0.00026 0.00021 -0.00005 0.89629 D8 3.05254 0.00000 -0.00034 0.00017 -0.00017 3.05237 D9 -1.21557 0.00000 -0.00029 0.00020 -0.00009 -1.21567 D10 -3.07452 0.00000 -0.00010 -0.00012 -0.00022 -3.07474 D11 1.04321 -0.00001 -0.00011 -0.00023 -0.00034 1.04287 D12 -0.97914 0.00000 -0.00004 -0.00022 -0.00026 -0.97940 D13 1.04145 0.00000 -0.00003 -0.00011 -0.00014 1.04131 D14 -1.12401 0.00000 -0.00004 -0.00022 -0.00026 -1.12426 D15 3.13683 0.00000 0.00003 -0.00021 -0.00018 3.13665 D16 -0.94950 0.00000 -0.00005 -0.00012 -0.00017 -0.94967 D17 -3.11496 -0.00001 -0.00005 -0.00023 -0.00029 -3.11525 D18 1.14588 0.00000 0.00001 -0.00022 -0.00021 1.14567 D19 3.08610 0.00000 0.00009 -0.00024 -0.00015 3.08595 D20 -1.02855 0.00000 0.00005 -0.00012 -0.00007 -1.02862 D21 0.96146 0.00000 0.00009 -0.00013 -0.00004 0.96142 D22 -1.03377 0.00000 0.00008 -0.00014 -0.00006 -1.03382 D23 1.13476 0.00000 0.00005 -0.00002 0.00002 1.13479 D24 3.12478 0.00001 0.00008 -0.00003 0.00005 3.12483 D25 0.99171 -0.00001 0.00001 -0.00023 -0.00022 0.99148 D26 -3.12295 -0.00001 -0.00002 -0.00012 -0.00014 -3.12309 D27 -1.13293 -0.00001 0.00001 -0.00012 -0.00011 -1.13305 D28 -3.10265 0.00000 0.00012 0.00048 0.00060 -3.10206 D29 -1.02451 0.00000 0.00016 0.00049 0.00064 -1.02386 D30 1.07779 0.00000 0.00014 0.00049 0.00063 1.07843 D31 1.04552 -0.00001 0.00008 0.00037 0.00045 1.04597 D32 3.12367 0.00000 0.00012 0.00038 0.00050 3.12417 D33 -1.05722 -0.00001 0.00011 0.00038 0.00049 -1.05673 D34 -1.03046 0.00001 0.00011 0.00051 0.00062 -1.02984 D35 1.04769 0.00001 0.00015 0.00052 0.00067 1.04836 D36 -3.13320 0.00001 0.00014 0.00052 0.00066 -3.13254 D37 -1.04463 -0.00001 -0.00009 -0.00011 -0.00019 -1.04482 D38 1.04111 0.00000 0.00000 -0.00011 -0.00011 1.04100 D39 -3.14081 0.00000 -0.00004 -0.00013 -0.00017 -3.14098 D40 -3.00363 0.00000 0.00014 0.00021 0.00035 -3.00328 D41 -0.87022 0.00000 0.00017 0.00020 0.00037 -0.86985 D42 1.15492 0.00000 0.00016 0.00021 0.00038 1.15529 D43 1.11853 0.00000 0.00018 0.00011 0.00029 1.11883 D44 -3.03124 0.00000 0.00021 0.00010 0.00032 -3.03092 D45 -1.00611 0.00000 0.00021 0.00011 0.00032 -1.00578 D46 -0.88868 0.00000 0.00013 0.00005 0.00018 -0.88850 D47 1.24473 0.00000 0.00016 0.00004 0.00020 1.24493 D48 -3.01332 0.00000 0.00016 0.00005 0.00021 -3.01311 D49 -3.13763 0.00000 0.00027 -0.00032 -0.00005 -3.13768 D50 -1.04163 0.00000 0.00027 -0.00033 -0.00006 -1.04169 D51 1.05008 0.00000 0.00026 -0.00030 -0.00004 1.05004 D52 1.02422 0.00000 0.00024 -0.00025 -0.00001 1.02421 D53 3.12023 0.00000 0.00024 -0.00026 -0.00002 3.12021 D54 -1.07125 0.00000 0.00024 -0.00024 0.00000 -1.07125 D55 -1.00422 0.00000 0.00023 -0.00033 -0.00009 -1.00431 D56 1.09179 0.00000 0.00023 -0.00034 -0.00010 1.09168 D57 -3.09969 0.00000 0.00023 -0.00031 -0.00008 -3.09977 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001252 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-3.196125D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 -DE/DX = 0.0 ! ! R2 R(1,22) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5486 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0986 -DE/DX = 0.0 ! ! R7 R(2,21) 1.1012 -DE/DX = 0.0 ! ! R8 R(3,4) 1.548 -DE/DX = 0.0 ! ! R9 R(3,14) 1.5314 -DE/DX = 0.0 ! ! R10 R(3,18) 1.4413 -DE/DX = -0.0001 ! ! R11 R(4,5) 1.5343 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0995 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1023 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5326 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0965 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0973 -DE/DX = 0.0 ! ! R17 R(6,7) 1.096 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0973 -DE/DX = 0.0 ! ! R19 R(6,9) 1.0973 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0958 -DE/DX = 0.0 ! ! R23 R(18,19) 0.9714 -DE/DX = 0.0 ! ! A1 A(2,1,22) 110.6066 -DE/DX = 0.0 ! ! A2 A(2,1,23) 111.9725 -DE/DX = 0.0 ! ! A3 A(2,1,24) 110.6059 -DE/DX = 0.0 ! ! A4 A(22,1,23) 107.3829 -DE/DX = 0.0 ! ! A5 A(22,1,24) 108.3217 -DE/DX = 0.0 ! ! A6 A(23,1,24) 107.8034 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3629 -DE/DX = 0.0 ! ! A8 A(1,2,20) 110.016 -DE/DX = 0.0 ! ! A9 A(1,2,21) 108.9276 -DE/DX = 0.0 ! ! A10 A(3,2,20) 108.8142 -DE/DX = 0.0 ! ! A11 A(3,2,21) 107.5378 -DE/DX = 0.0 ! ! A12 A(20,2,21) 105.7227 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.8397 -DE/DX = 0.0 ! ! A14 A(2,3,14) 111.7057 -DE/DX = 0.0 ! ! A15 A(2,3,18) 109.6523 -DE/DX = 0.0 ! ! A16 A(4,3,14) 111.9125 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.7432 -DE/DX = 0.0 ! ! A18 A(14,3,18) 104.9174 -DE/DX = 0.0 ! ! A19 A(3,4,5) 115.888 -DE/DX = 0.0 ! ! A20 A(3,4,12) 108.9003 -DE/DX = 0.0 ! ! A21 A(3,4,13) 107.5771 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.7288 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.6166 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.6228 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.5693 -DE/DX = 0.0 ! ! A26 A(4,5,10) 108.8081 -DE/DX = 0.0 ! ! A27 A(4,5,11) 109.9109 -DE/DX = 0.0 ! ! A28 A(6,5,10) 110.0301 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.0226 -DE/DX = 0.0 ! ! A30 A(10,5,11) 106.3082 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.2956 -DE/DX = 0.0 ! ! A32 A(5,6,8) 111.3628 -DE/DX = 0.0 ! ! A33 A(5,6,9) 111.3139 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.6237 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.6257 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.42 -DE/DX = 0.0 ! ! A37 A(3,14,15) 110.6806 -DE/DX = 0.0 ! ! A38 A(3,14,16) 110.5986 -DE/DX = 0.0 ! ! A39 A(3,14,17) 110.7375 -DE/DX = 0.0 ! ! A40 A(15,14,16) 107.5326 -DE/DX = 0.0 ! ! A41 A(15,14,17) 108.5863 -DE/DX = 0.0 ! ! A42 A(16,14,17) 108.6095 -DE/DX = 0.0 ! ! A43 A(3,18,19) 107.1714 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) 171.3678 -DE/DX = 0.0 ! ! D2 D(22,1,2,20) -65.0913 -DE/DX = 0.0 ! ! D3 D(22,1,2,21) 50.3639 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) -68.9042 -DE/DX = 0.0 ! ! D5 D(23,1,2,20) 54.6366 -DE/DX = 0.0 ! ! D6 D(23,1,2,21) 170.0919 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) 51.3566 -DE/DX = 0.0 ! ! D8 D(24,1,2,20) 174.8974 -DE/DX = 0.0 ! ! D9 D(24,1,2,21) -69.6473 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.157 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) 59.7715 -DE/DX = 0.0 ! ! D12 D(1,2,3,18) -56.1007 -DE/DX = 0.0 ! ! D13 D(20,2,3,4) 59.6707 -DE/DX = 0.0 ! ! D14 D(20,2,3,14) -64.4008 -DE/DX = 0.0 ! ! D15 D(20,2,3,18) 179.7271 -DE/DX = 0.0 ! ! D16 D(21,2,3,4) -54.4025 -DE/DX = 0.0 ! ! D17 D(21,2,3,14) -178.474 -DE/DX = 0.0 ! ! D18 D(21,2,3,18) 65.6538 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 176.8207 -DE/DX = 0.0 ! ! D20 D(2,3,4,12) -58.9318 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 55.0878 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) -59.2304 -DE/DX = 0.0 ! ! D23 D(14,3,4,12) 65.0171 -DE/DX = 0.0 ! ! D24 D(14,3,4,13) 179.0367 -DE/DX = 0.0 ! ! D25 D(18,3,4,5) 56.8206 -DE/DX = 0.0 ! ! D26 D(18,3,4,12) -178.9318 -DE/DX = 0.0 ! ! D27 D(18,3,4,13) -64.9122 -DE/DX = 0.0 ! ! D28 D(2,3,14,15) -177.7689 -DE/DX = 0.0 ! ! D29 D(2,3,14,16) -58.6999 -DE/DX = 0.0 ! ! D30 D(2,3,14,17) 61.7531 -DE/DX = 0.0 ! ! D31 D(4,3,14,15) 59.904 -DE/DX = 0.0 ! ! D32 D(4,3,14,16) 178.973 -DE/DX = 0.0 ! ! D33 D(4,3,14,17) -60.574 -DE/DX = 0.0 ! ! D34 D(18,3,14,15) -59.0411 -DE/DX = 0.0 ! ! D35 D(18,3,14,16) 60.0279 -DE/DX = 0.0 ! ! D36 D(18,3,14,17) -179.5191 -DE/DX = 0.0 ! ! D37 D(2,3,18,19) -59.8527 -DE/DX = 0.0 ! ! D38 D(4,3,18,19) 59.651 -DE/DX = 0.0 ! ! D39 D(14,3,18,19) -179.9552 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -172.0954 -DE/DX = 0.0 ! ! D41 D(3,4,5,10) -49.8598 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) 66.1718 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 64.0871 -DE/DX = 0.0 ! ! D44 D(12,4,5,10) -173.6773 -DE/DX = 0.0 ! ! D45 D(12,4,5,11) -57.6458 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) -50.9179 -DE/DX = 0.0 ! ! D47 D(13,4,5,10) 71.3177 -DE/DX = 0.0 ! ! D48 D(13,4,5,11) -172.6507 -DE/DX = 0.0 ! ! D49 D(4,5,6,7) -179.7732 -DE/DX = 0.0 ! ! D50 D(4,5,6,8) -59.6809 -DE/DX = 0.0 ! ! D51 D(4,5,6,9) 60.1652 -DE/DX = 0.0 ! ! D52 D(10,5,6,7) 58.6836 -DE/DX = 0.0 ! ! D53 D(10,5,6,8) 178.7759 -DE/DX = 0.0 ! ! D54 D(10,5,6,9) -61.378 -DE/DX = 0.0 ! ! D55 D(11,5,6,7) -57.5375 -DE/DX = 0.0 ! ! D56 D(11,5,6,8) 62.5547 -DE/DX = 0.0 ! ! D57 D(11,5,6,9) -177.5992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146802 -0.103688 0.008364 2 6 0 0.043309 0.050293 1.520915 3 6 0 1.513978 0.078680 2.005139 4 6 0 1.529905 0.140057 3.551880 5 6 0 2.915382 0.098173 4.209735 6 6 0 2.838672 -0.031772 5.734900 7 1 0 3.838557 -0.055697 6.183149 8 1 0 2.294704 0.810330 6.180944 9 1 0 2.319614 -0.952053 6.031185 10 1 0 3.481161 -0.741744 3.789215 11 1 0 3.477169 1.005939 3.955934 12 1 0 0.991202 1.041365 3.878126 13 1 0 0.937334 -0.711301 3.924934 14 6 0 2.294115 1.238302 1.379096 15 1 0 3.338736 1.219293 1.701136 16 1 0 2.284315 1.164015 0.288349 17 1 0 1.857043 2.200690 1.667975 18 8 0 2.194537 -1.110518 1.558045 19 1 0 1.723490 -1.870459 1.937839 20 1 0 -0.463218 0.959366 1.872950 21 1 0 -0.457886 -0.787109 2.030999 22 1 0 -1.203007 -0.267811 -0.232838 23 1 0 0.179016 0.787528 -0.538410 24 1 0 0.428364 -0.955741 -0.367402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532209 0.000000 3 C 2.603567 1.548595 0.000000 4 C 3.927756 2.518500 1.548041 0.000000 5 C 5.202811 3.934571 2.612385 1.534299 0.000000 6 C 6.458440 5.057516 3.959562 2.551073 1.532612 7 H 7.349378 6.012617 4.783042 3.505962 2.184100 8 H 6.700532 5.230900 4.310707 2.818894 2.185881 9 H 6.563330 5.150611 4.233262 2.821931 2.185313 10 H 5.278642 4.194202 2.779538 2.154368 1.096542 11 H 5.472453 4.316708 2.918823 2.169066 1.097296 12 H 4.193002 2.727118 2.169825 1.099542 2.168419 13 H 4.109023 2.675559 2.154577 1.102325 2.156162 14 C 3.104500 2.549040 1.531426 2.551695 3.114222 15 H 4.094476 3.501268 2.173283 2.803904 2.780146 16 H 2.756047 2.789570 2.172265 3.502607 4.112363 17 H 3.475610 2.816995 2.175845 2.811107 3.464275 18 O 2.982799 2.444718 1.441265 2.445619 3.002001 19 H 3.215952 2.585754 1.961522 2.585494 3.233826 20 H 2.169536 1.098595 2.168498 2.731778 4.197279 21 H 2.157519 1.101192 2.153719 2.669088 4.112122 22 H 1.095757 2.174889 3.537033 4.686070 6.068898 23 H 1.095165 2.191518 2.958755 4.355984 5.523386 24 H 1.094536 2.173963 2.806695 4.216034 5.314713 6 7 8 9 10 6 C 0.000000 7 H 1.096024 0.000000 8 H 1.097266 1.770167 0.000000 9 H 1.097325 1.770236 1.768909 0.000000 10 H 2.168535 2.515813 3.088201 2.533743 0.000000 11 H 2.156211 2.493624 2.527283 3.079015 1.755621 12 H 2.830614 3.824147 2.656212 3.220877 3.063866 13 H 2.711609 3.734494 3.040953 2.530801 2.547627 14 C 4.569755 5.209477 4.820882 5.142006 3.337413 15 H 4.252821 4.686562 4.618002 4.950018 2.868105 16 H 5.603761 6.217075 5.903209 6.120388 4.161780 17 H 4.742084 5.422589 4.742525 5.402903 3.974334 18 O 4.361734 5.020661 5.007084 4.477693 2.601829 19 H 4.363723 5.078339 5.051422 4.237254 2.791236 20 H 5.176822 6.173608 5.117339 5.356173 4.703612 21 H 5.015647 6.019529 5.229781 4.872699 4.313869 22 H 7.211434 8.162552 7.384645 7.219074 6.192168 23 H 6.862904 7.699522 7.044600 7.125158 5.654306 24 H 6.625813 7.439705 7.034421 6.672238 5.161669 11 12 13 14 15 11 H 0.000000 12 H 2.487436 0.000000 13 H 3.066046 1.754118 0.000000 14 C 2.844943 2.825158 3.481824 0.000000 15 H 2.269096 3.206534 3.799896 1.093300 0.000000 16 H 3.859930 3.817549 4.307658 1.093318 1.763753 17 H 3.047457 2.641682 3.797291 1.095752 1.777541 18 O 3.445925 3.385468 2.709631 2.357730 2.599555 19 H 3.927055 3.574868 2.431098 3.209704 3.494513 20 H 4.457313 2.478466 2.993879 2.815063 3.814700 21 H 4.733397 2.975744 2.353588 3.478617 4.306831 22 H 6.408767 4.840302 4.697320 4.134800 5.155499 23 H 5.578947 4.497764 4.768960 2.890272 3.896899 24 H 5.642218 4.725435 4.329313 3.368250 4.180895 16 17 18 19 20 16 H 0.000000 17 H 1.777814 0.000000 18 O 2.606470 3.330177 0.000000 19 H 3.499053 4.082269 0.971412 0.000000 20 H 3.178329 2.639415 3.383378 3.576844 0.000000 21 H 3.789904 3.797055 2.713600 2.437360 1.753620 22 H 3.805677 4.366978 3.932013 3.980541 2.547076 23 H 2.292937 3.111421 3.472756 3.947418 2.501330 24 H 2.892737 4.018325 2.617379 2.797891 3.079242 21 22 23 24 21 H 0.000000 22 H 2.439228 0.000000 23 H 3.080096 1.765532 0.000000 24 H 2.562460 1.775592 1.769295 0.000000 Stoichiometry C7H16O Framework group C1[X(C7H16O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.042775 -0.437840 -0.064383 2 6 0 1.614709 -0.860876 -0.424010 3 6 0 0.501417 0.122453 0.013929 4 6 0 -0.875284 -0.493769 -0.334489 5 6 0 -2.102177 0.317999 0.101216 6 6 0 -3.415535 -0.444547 -0.104974 7 1 0 -4.277538 0.155210 0.208890 8 1 0 -3.562053 -0.710427 -1.159410 9 1 0 -3.430727 -1.376574 0.474005 10 1 0 -1.988413 0.591444 1.157005 11 1 0 -2.144399 1.260889 -0.458457 12 1 0 -0.918576 -0.679523 -1.417362 13 1 0 -0.924607 -1.487799 0.139424 14 6 0 0.685521 1.504749 -0.619023 15 1 0 -0.085635 2.195830 -0.268268 16 1 0 1.655873 1.927262 -0.344720 17 1 0 0.627634 1.442088 -1.711450 18 8 0 0.587328 0.350420 1.434455 19 1 0 0.474934 -0.510384 1.870373 20 1 0 1.533569 -1.028514 -1.506704 21 1 0 1.401493 -1.833916 0.045413 22 1 0 3.748857 -1.250303 -0.269406 23 1 0 3.369781 0.433347 -0.641866 24 1 0 3.112631 -0.181001 0.997297 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9408596 0.9872760 0.9590495 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13630 -10.23537 -10.17906 -10.17683 -10.17479 Alpha occ. eigenvalues -- -10.17144 -10.16891 -10.16727 -1.00944 -0.79849 Alpha occ. eigenvalues -- -0.76512 -0.72028 -0.67967 -0.63072 -0.57911 Alpha occ. eigenvalues -- -0.55901 -0.47500 -0.46372 -0.45868 -0.44501 Alpha occ. eigenvalues -- -0.40978 -0.40193 -0.38763 -0.37260 -0.36985 Alpha occ. eigenvalues -- -0.36360 -0.36051 -0.33911 -0.33223 -0.32310 Alpha occ. eigenvalues -- -0.31892 -0.30260 -0.25810 Alpha virt. eigenvalues -- 0.06335 0.10708 0.11158 0.12224 0.13420 Alpha virt. eigenvalues -- 0.14361 0.15341 0.16336 0.16871 0.17659 Alpha virt. eigenvalues -- 0.18302 0.18816 0.19843 0.19959 0.21421 Alpha virt. eigenvalues -- 0.21889 0.23292 0.24044 0.25841 0.26214 Alpha virt. eigenvalues -- 0.26910 0.28863 0.29991 0.49698 0.50697 Alpha virt. eigenvalues -- 0.52417 0.54536 0.55165 0.56705 0.58327 Alpha virt. eigenvalues -- 0.59509 0.60482 0.61579 0.65211 0.67182 Alpha virt. eigenvalues -- 0.68133 0.70480 0.73524 0.77217 0.79575 Alpha virt. eigenvalues -- 0.81649 0.83392 0.83884 0.86362 0.88097 Alpha virt. eigenvalues -- 0.88586 0.89564 0.90365 0.91262 0.91520 Alpha virt. eigenvalues -- 0.92307 0.93652 0.94280 0.95305 0.96398 Alpha virt. eigenvalues -- 0.98182 0.98643 0.99439 1.00722 1.04662 Alpha virt. eigenvalues -- 1.07112 1.12303 1.13232 1.18673 1.30197 Alpha virt. eigenvalues -- 1.33140 1.37495 1.43426 1.45831 1.47280 Alpha virt. eigenvalues -- 1.52392 1.54162 1.61854 1.66113 1.70956 Alpha virt. eigenvalues -- 1.74832 1.80863 1.82947 1.85951 1.87608 Alpha virt. eigenvalues -- 1.89798 1.90515 1.94916 1.95271 1.96323 Alpha virt. eigenvalues -- 1.99215 2.00593 2.00857 2.08181 2.12673 Alpha virt. eigenvalues -- 2.14463 2.19224 2.23161 2.24257 2.27616 Alpha virt. eigenvalues -- 2.30258 2.32168 2.33750 2.35331 2.37084 Alpha virt. eigenvalues -- 2.38925 2.43062 2.45616 2.54131 2.57196 Alpha virt. eigenvalues -- 2.61912 2.66124 2.73642 2.81267 2.84146 Alpha virt. eigenvalues -- 2.96176 3.80165 4.13066 4.19488 4.28672 Alpha virt. eigenvalues -- 4.35039 4.43956 4.49365 4.67612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080301 0.361946 -0.032240 0.004626 -0.000123 0.000001 2 C 0.361946 5.107184 0.377206 -0.066589 0.004508 -0.000094 3 C -0.032240 0.377206 4.619622 0.375714 -0.027087 0.003244 4 C 0.004626 -0.066589 0.375714 5.129923 0.377312 -0.041304 5 C -0.000123 0.004508 -0.027087 0.377312 4.971113 0.366087 6 C 0.000001 -0.000094 0.003244 -0.041304 0.366087 5.073786 7 H 0.000000 0.000001 -0.000101 0.004015 -0.028559 0.373103 8 H 0.000000 -0.000003 0.000029 -0.004073 -0.034006 0.375653 9 H 0.000000 -0.000005 -0.000037 -0.005122 -0.034878 0.376341 10 H 0.000000 0.000507 -0.005937 -0.042668 0.374540 -0.037331 11 H 0.000002 0.000008 -0.004845 -0.037486 0.377268 -0.038898 12 H -0.000091 -0.000113 -0.027234 0.345732 -0.036948 -0.002527 13 H 0.000016 -0.008755 -0.033048 0.355568 -0.045087 -0.004516 14 C -0.006648 -0.063947 0.383890 -0.062163 -0.007348 0.000175 15 H 0.000040 0.005630 -0.023748 -0.008119 0.002420 -0.000074 16 H 0.002732 -0.008693 -0.023874 0.005470 0.000110 -0.000001 17 H -0.000082 -0.001125 -0.029438 -0.001310 -0.000148 -0.000022 18 O -0.006902 -0.050584 0.233799 -0.050508 -0.007093 0.000161 19 H -0.000022 -0.005345 -0.023475 -0.005334 -0.000096 -0.000064 20 H -0.036118 0.349900 -0.028445 0.000035 -0.000109 -0.000003 21 H -0.041603 0.359521 -0.033397 -0.008867 0.000009 -0.000008 22 H 0.369818 -0.027804 0.003774 -0.000088 0.000001 0.000000 23 H 0.378525 -0.032440 -0.005164 0.000013 0.000001 0.000000 24 H 0.373574 -0.036715 -0.007443 0.000465 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000091 2 C 0.000001 -0.000003 -0.000005 0.000507 0.000008 -0.000113 3 C -0.000101 0.000029 -0.000037 -0.005937 -0.004845 -0.027234 4 C 0.004015 -0.004073 -0.005122 -0.042668 -0.037486 0.345732 5 C -0.028559 -0.034006 -0.034878 0.374540 0.377268 -0.036948 6 C 0.373103 0.375653 0.376341 -0.037331 -0.038898 -0.002527 7 H 0.576050 -0.031541 -0.031122 -0.002204 -0.002517 -0.000057 8 H -0.031541 0.583314 -0.033477 0.004884 -0.004477 0.004213 9 H -0.031122 -0.033477 0.583653 -0.004234 0.005189 -0.000309 10 H -0.002204 0.004884 -0.004234 0.587171 -0.037462 0.006101 11 H -0.002517 -0.004477 0.005189 -0.037462 0.602816 -0.005842 12 H -0.000057 0.004213 -0.000309 0.006101 -0.005842 0.622033 13 H 0.000030 -0.000343 0.005823 -0.003978 0.005920 -0.036343 14 C 0.000003 -0.000007 0.000001 -0.001457 0.002690 -0.003457 15 H 0.000007 0.000006 0.000001 0.001374 0.002805 0.000293 16 H 0.000000 0.000000 0.000000 -0.000063 -0.000059 -0.000126 17 H 0.000000 0.000001 0.000000 0.000065 0.000211 0.001895 18 O 0.000002 -0.000003 0.000010 0.014507 -0.000035 0.003716 19 H 0.000001 0.000002 0.000000 -0.000161 0.000031 -0.000050 20 H 0.000000 0.000001 0.000000 -0.000022 -0.000005 0.002271 21 H 0.000000 0.000001 -0.000001 -0.000009 0.000003 0.000089 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 24 H 0.000000 0.000000 0.000000 -0.000006 0.000000 -0.000019 13 14 15 16 17 18 1 C 0.000016 -0.006648 0.000040 0.002732 -0.000082 -0.006902 2 C -0.008755 -0.063947 0.005630 -0.008693 -0.001125 -0.050584 3 C -0.033048 0.383890 -0.023748 -0.023874 -0.029438 0.233799 4 C 0.355568 -0.062163 -0.008119 0.005470 -0.001310 -0.050508 5 C -0.045087 -0.007348 0.002420 0.000110 -0.000148 -0.007093 6 C -0.004516 0.000175 -0.000074 -0.000001 -0.000022 0.000161 7 H 0.000030 0.000003 0.000007 0.000000 0.000000 0.000002 8 H -0.000343 -0.000007 0.000006 0.000000 0.000001 -0.000003 9 H 0.005823 0.000001 0.000001 0.000000 0.000000 0.000010 10 H -0.003978 -0.001457 0.001374 -0.000063 0.000065 0.014507 11 H 0.005920 0.002690 0.002805 -0.000059 0.000211 -0.000035 12 H -0.036343 -0.003457 0.000293 -0.000126 0.001895 0.003716 13 H 0.637036 0.006378 -0.000040 -0.000179 -0.000032 -0.002804 14 C 0.006378 5.167318 0.364607 0.364660 0.361187 -0.061747 15 H -0.000040 0.364607 0.554020 -0.028367 -0.028712 0.000429 16 H -0.000179 0.364660 -0.028367 0.556016 -0.028788 0.000487 17 H -0.000032 0.361187 -0.028712 -0.028788 0.585117 0.003403 18 O -0.002804 -0.061747 0.000429 0.000487 0.003403 8.322139 19 H 0.005471 0.009072 -0.000158 -0.000164 -0.000327 0.222790 20 H 0.000083 -0.003530 -0.000123 0.000276 0.001888 0.003776 21 H 0.007510 0.006433 -0.000188 -0.000021 -0.000038 -0.002772 22 H -0.000007 0.000122 0.000000 -0.000064 -0.000023 0.000142 23 H 0.000004 0.002578 -0.000082 0.002601 0.000186 -0.000076 24 H -0.000006 -0.001144 -0.000057 0.001167 0.000056 0.014166 19 20 21 22 23 24 1 C -0.000022 -0.036118 -0.041603 0.369818 0.378525 0.373574 2 C -0.005345 0.349900 0.359521 -0.027804 -0.032440 -0.036715 3 C -0.023475 -0.028445 -0.033397 0.003774 -0.005164 -0.007443 4 C -0.005334 0.000035 -0.008867 -0.000088 0.000013 0.000465 5 C -0.000096 -0.000109 0.000009 0.000001 0.000001 0.000000 6 C -0.000064 -0.000003 -0.000008 0.000000 0.000000 0.000000 7 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000002 0.000001 0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 10 H -0.000161 -0.000022 -0.000009 0.000000 0.000000 -0.000006 11 H 0.000031 -0.000005 0.000003 0.000000 0.000000 0.000000 12 H -0.000050 0.002271 0.000089 -0.000004 -0.000004 -0.000019 13 H 0.005471 0.000083 0.007510 -0.000007 0.000004 -0.000006 14 C 0.009072 -0.003530 0.006433 0.000122 0.002578 -0.001144 15 H -0.000158 -0.000123 -0.000188 0.000000 -0.000082 -0.000057 16 H -0.000164 0.000276 -0.000021 -0.000064 0.002601 0.001167 17 H -0.000327 0.001888 -0.000038 -0.000023 0.000186 0.000056 18 O 0.222790 0.003776 -0.002772 0.000142 -0.000076 0.014166 19 H 0.411054 -0.000054 0.005389 -0.000060 0.000036 -0.000094 20 H -0.000054 0.616810 -0.035554 -0.001723 -0.004935 0.005436 21 H 0.005389 -0.035554 0.630518 -0.004727 0.005158 -0.002901 22 H -0.000060 -0.001723 -0.004727 0.583868 -0.031845 -0.030044 23 H 0.000036 -0.004935 0.005158 -0.031845 0.570285 -0.030371 24 H -0.000094 0.005436 -0.002901 -0.030044 -0.030371 0.557040 Mulliken charges: 1 1 C -0.447754 2 C -0.264200 3 C 0.308236 4 C -0.265243 5 C -0.251889 6 C -0.443706 7 H 0.142888 8 H 0.139827 9 H 0.138165 10 H 0.146382 11 H 0.134683 12 H 0.126779 13 H 0.111301 14 C -0.457668 15 H 0.158035 16 H 0.156882 17 H 0.136036 18 O -0.637003 19 H 0.381559 20 H 0.130143 21 H 0.115457 22 H 0.138663 23 H 0.145530 24 H 0.156896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006665 2 C -0.018600 3 C 0.308236 4 C -0.027163 5 C 0.029176 6 C -0.022826 14 C -0.006714 18 O -0.255443 Electronic spatial extent (au): = 1400.4103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2054 Y= -1.2123 Z= -0.5748 Tot= 1.3573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9091 YY= -52.6833 ZZ= -52.5065 XY= -1.0293 XZ= -0.8682 YZ= -3.2738 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8761 YY= 0.3497 ZZ= 0.5264 XY= -1.0293 XZ= -0.8682 YZ= -3.2738 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6582 YYY= 1.6331 ZZZ= 8.0189 XYY= 1.4774 XXY= 2.4137 XXZ= 1.7730 XZZ= -0.0129 YZZ= -5.5437 YYZ= 3.3237 XYZ= -1.5225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1436.2544 YYYY= -284.5383 ZZZZ= -194.0938 XXXY= -8.8566 XXXZ= -1.8223 YYYX= -1.1673 YYYZ= -0.8316 ZZZX= 5.3910 ZZZY= -8.7355 XXYY= -280.3400 XXZZ= -270.8909 YYZZ= -82.7198 XXYZ= -0.5268 YYXZ= 0.0830 ZZXY= -2.0582 N-N= 4.146440270298D+02 E-N=-1.645039967105D+03 KE= 3.481854763938D+02 B after Tr= -0.034095 -0.045429 0.019119 Rot= 0.999996 0.002148 -0.001262 0.001241 Ang= 0.32 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,5,B10,4,A9,3,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 C,3,B13,2,A12,1,D11,0 H,14,B14,3,A13,2,D12,0 H,14,B15,3,A14,2,D13,0 H,14,B16,3,A15,2,D14,0 O,3,B17,2,A16,1,D15,0 H,18,B18,3,A17,2,D16,0 H,2,B19,1,A18,3,D17,0 H,2,B20,1,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.53220877 B2=1.54859488 B3=1.5480405 B4=1.53429909 B5=1.53261189 B6=1.09602425 B7=1.09726625 B8=1.09732494 B9=1.09654194 B10=1.09729579 B11=1.09954219 B12=1.10232515 B13=1.53142597 B14=1.09329965 B15=1.09331763 B16=1.09575235 B17=1.44126483 B18=0.9714116 B19=1.0985953 B20=1.10119236 B21=1.09575717 B22=1.09516488 B23=1.09453617 A1=115.36285638 A2=108.83966919 A3=115.88804279 A4=112.56928671 A5=111.29557424 A6=111.36283248 A7=111.31388263 A8=108.8080718 A9=109.91091387 A10=108.9002594 A11=107.57707152 A12=111.70572107 A13=110.6805748 A14=110.59863567 A15=110.73749289 A16=109.65234708 A17=107.17139636 A18=110.01598686 A19=108.92760241 A20=110.60659022 A21=111.97250499 A22=110.60589046 D1=-176.15700868 D2=176.8206841 D3=-172.09535865 D4=-179.77321172 D5=-59.68094755 D6=60.16517272 D7=-49.85978085 D8=66.17178441 D9=-58.93177434 D10=55.08783647 D11=59.7714561 D12=-177.76893682 D13=-58.69988277 D14=61.75306581 D15=-56.10068169 D16=-59.85270112 D17=123.54087156 D18=-121.00387033 D19=171.36778629 D20=-68.90423339 D21=51.3565621 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C7H16O1\JZHOU\10-Jun-2019\0\ \#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H16O\\0,1\C,-0.140374 3671,-0.0970331828,0.004009224\C,0.0497366654,0.0569485306,1.516560430 5\C,1.5204057183,0.0853350911,2.0007843934\C,1.5363325658,0.1467123649 ,3.5475256677\C,2.9218094854,0.1048284586,4.2053806234\C,2.8450999534, -0.0251169732,5.7305458678\H,3.8449849739,-0.0490413309,6.1787943679\H ,2.3011314587,0.8169851945,6.1765900848\H,2.3260415075,-0.9453972708,6 .0268304103\H,3.4875887866,-0.7350885275,3.7848601424\H,3.4835965612,1 .0125939309,3.9515791627\H,0.9976300484,1.0480202565,3.8737720531\H,0. 9437613817,-0.7046458289,3.9205797584\C,2.3005425559,1.244956984,1.374 7419989\H,3.3451637743,1.2259484525,1.6967812889\H,2.290742504,1.17066 98763,0.2839950877\H,1.8634708469,2.2073450306,1.6636204734\O,2.200965 1089,-1.1038622964,1.5536906543\H,1.7299176217,-1.863804112,1.93348428 24\H,-0.4567902528,0.9660211603,1.8685960386\H,-0.4514578577,-0.780454 0383,2.0266443478\H,-1.1965794909,-0.2611561035,-0.2371922908\H,0.1854 432721,0.7941834748,-0.5427648144\H,0.4347919548,-0.9490854751,-0.3717 567023\\Version=EM64L-G09RevD.01\State=1-A\HF=-351.6090732\RMSD=2.697e -09\RMSF=1.627e-05\Dipole=-0.4295621,0.0023202,0.31723\Quadrupole=-0.5 963571,2.2381697,-1.6418126,1.2068283,0.9309605,-0.9463501\PG=C01 [X(C 7H16O1)]\\@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 7 minutes 50.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 10 16:29:26 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=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-13362/379422/Gau-13453.chk" ------ C7H16O ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1468020965,-0.1036884815,0.0083636205 C,0,0.0433089359,0.050293232,1.520914827 C,0,1.5139779889,0.0786797924,2.0051387899 C,0,1.5299048363,0.1400570663,3.5518800642 C,0,2.915381756,0.0981731599,4.2097350199 C,0,2.838672224,-0.0317722719,5.7349002643 H,0,3.8385572444,-0.0556966296,6.1831487645 H,0,2.2947037292,0.8103298958,6.1809444813 H,0,2.319613778,-0.9520525694,6.0311848068 H,0,3.4811610571,-0.7417438261,3.7892145389 H,0,3.4771688317,1.0059386323,3.9559335593 H,0,0.991202319,1.0413649578,3.8781264496 H,0,0.9373336522,-0.7113011275,3.9249341549 C,0,2.2941148265,1.2383016854,1.3790963955 H,0,3.3387360448,1.2192931539,1.7011356854 H,0,2.2843147745,1.1640145777,0.2883494842 H,0,1.8570431174,2.2006897319,1.6679748699 O,0,2.1945373794,-1.1105175951,1.5580450509 H,0,1.7234898923,-1.8704594107,1.937838679 H,0,-0.4632179823,0.9593658616,1.8729504351 H,0,-0.4578855872,-0.7871093369,2.0309987443 H,0,-1.2030072203,-0.2678114022,-0.2328378943 H,0,0.1790155426,0.7875281761,-0.5384104179 H,0,0.4283642253,-0.9557407738,-0.3674023058 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.0958 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0952 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5486 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0986 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.1012 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.548 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.5314 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.4413 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5343 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0995 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1023 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5326 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.0965 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0973 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.096 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0973 calculate D2E/DX2 analytically ! ! R19 R(6,9) 1.0973 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0933 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0933 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0958 calculate D2E/DX2 analytically ! ! R23 R(18,19) 0.9714 calculate D2E/DX2 analytically ! ! A1 A(2,1,22) 110.6066 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 111.9725 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 110.6059 calculate D2E/DX2 analytically ! ! A4 A(22,1,23) 107.3829 calculate D2E/DX2 analytically ! ! A5 A(22,1,24) 108.3217 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 107.8034 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.3629 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 110.016 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 108.9276 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 108.8142 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 107.5378 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 105.7227 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.8397 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 111.7057 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 109.6523 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 111.9125 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 109.7432 calculate D2E/DX2 analytically ! ! A18 A(14,3,18) 104.9174 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 115.888 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 108.9003 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 107.5771 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 109.7288 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 108.6166 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 105.6228 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 112.5693 calculate D2E/DX2 analytically ! ! A26 A(4,5,10) 108.8081 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 109.9109 calculate D2E/DX2 analytically ! ! A28 A(6,5,10) 110.0301 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 109.0226 calculate D2E/DX2 analytically ! ! A30 A(10,5,11) 106.3082 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 111.2956 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 111.3628 calculate D2E/DX2 analytically ! ! A33 A(5,6,9) 111.3139 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 107.6237 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 107.6257 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 107.42 calculate D2E/DX2 analytically ! ! A37 A(3,14,15) 110.6806 calculate D2E/DX2 analytically ! ! A38 A(3,14,16) 110.5986 calculate D2E/DX2 analytically ! ! A39 A(3,14,17) 110.7375 calculate D2E/DX2 analytically ! ! A40 A(15,14,16) 107.5326 calculate D2E/DX2 analytically ! ! A41 A(15,14,17) 108.5863 calculate D2E/DX2 analytically ! ! A42 A(16,14,17) 108.6095 calculate D2E/DX2 analytically ! ! A43 A(3,18,19) 107.1714 calculate D2E/DX2 analytically ! ! D1 D(22,1,2,3) 171.3678 calculate D2E/DX2 analytically ! ! D2 D(22,1,2,20) -65.0913 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,21) 50.3639 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,3) -68.9042 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,20) 54.6366 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,21) 170.0919 calculate D2E/DX2 analytically ! ! D7 D(24,1,2,3) 51.3566 calculate D2E/DX2 analytically ! ! D8 D(24,1,2,20) 174.8974 calculate D2E/DX2 analytically ! ! D9 D(24,1,2,21) -69.6473 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -176.157 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) 59.7715 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,18) -56.1007 calculate D2E/DX2 analytically ! ! D13 D(20,2,3,4) 59.6707 calculate D2E/DX2 analytically ! ! D14 D(20,2,3,14) -64.4008 calculate D2E/DX2 analytically ! ! D15 D(20,2,3,18) 179.7271 calculate D2E/DX2 analytically ! ! D16 D(21,2,3,4) -54.4025 calculate D2E/DX2 analytically ! ! D17 D(21,2,3,14) -178.474 calculate D2E/DX2 analytically ! ! D18 D(21,2,3,18) 65.6538 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 176.8207 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,12) -58.9318 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 55.0878 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) -59.2304 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,12) 65.0171 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,13) 179.0367 calculate D2E/DX2 analytically ! ! D25 D(18,3,4,5) 56.8206 calculate D2E/DX2 analytically ! ! D26 D(18,3,4,12) -178.9318 calculate D2E/DX2 analytically ! ! D27 D(18,3,4,13) -64.9122 calculate D2E/DX2 analytically ! ! D28 D(2,3,14,15) -177.7689 calculate D2E/DX2 analytically ! ! D29 D(2,3,14,16) -58.6999 calculate D2E/DX2 analytically ! ! D30 D(2,3,14,17) 61.7531 calculate D2E/DX2 analytically ! ! D31 D(4,3,14,15) 59.904 calculate D2E/DX2 analytically ! ! D32 D(4,3,14,16) 178.973 calculate D2E/DX2 analytically ! ! D33 D(4,3,14,17) -60.574 calculate D2E/DX2 analytically ! ! D34 D(18,3,14,15) -59.0411 calculate D2E/DX2 analytically ! ! D35 D(18,3,14,16) 60.0279 calculate D2E/DX2 analytically ! ! D36 D(18,3,14,17) -179.5191 calculate D2E/DX2 analytically ! ! D37 D(2,3,18,19) -59.8527 calculate D2E/DX2 analytically ! ! D38 D(4,3,18,19) 59.651 calculate D2E/DX2 analytically ! ! D39 D(14,3,18,19) -179.9552 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) -172.0954 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,10) -49.8598 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) 66.1718 calculate D2E/DX2 analytically ! ! D43 D(12,4,5,6) 64.0871 calculate D2E/DX2 analytically ! ! D44 D(12,4,5,10) -173.6773 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,11) -57.6458 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) -50.9179 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,10) 71.3177 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,11) -172.6507 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,7) -179.7732 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,8) -59.6809 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,9) 60.1652 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,7) 58.6836 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,8) 178.7759 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,9) -61.378 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,7) -57.5375 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,8) 62.5547 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,9) -177.5992 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 -0.146802 -0.103688 0.008364 2 6 0 0.043309 0.050293 1.520915 3 6 0 1.513978 0.078680 2.005139 4 6 0 1.529905 0.140057 3.551880 5 6 0 2.915382 0.098173 4.209735 6 6 0 2.838672 -0.031772 5.734900 7 1 0 3.838557 -0.055697 6.183149 8 1 0 2.294704 0.810330 6.180944 9 1 0 2.319614 -0.952053 6.031185 10 1 0 3.481161 -0.741744 3.789215 11 1 0 3.477169 1.005939 3.955934 12 1 0 0.991202 1.041365 3.878126 13 1 0 0.937334 -0.711301 3.924934 14 6 0 2.294115 1.238302 1.379096 15 1 0 3.338736 1.219293 1.701136 16 1 0 2.284315 1.164015 0.288349 17 1 0 1.857043 2.200690 1.667975 18 8 0 2.194537 -1.110518 1.558045 19 1 0 1.723490 -1.870459 1.937839 20 1 0 -0.463218 0.959366 1.872950 21 1 0 -0.457886 -0.787109 2.030999 22 1 0 -1.203007 -0.267811 -0.232838 23 1 0 0.179016 0.787528 -0.538410 24 1 0 0.428364 -0.955741 -0.367402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532209 0.000000 3 C 2.603567 1.548595 0.000000 4 C 3.927756 2.518500 1.548041 0.000000 5 C 5.202811 3.934571 2.612385 1.534299 0.000000 6 C 6.458440 5.057516 3.959562 2.551073 1.532612 7 H 7.349378 6.012617 4.783042 3.505962 2.184100 8 H 6.700532 5.230900 4.310707 2.818894 2.185881 9 H 6.563330 5.150611 4.233262 2.821931 2.185313 10 H 5.278642 4.194202 2.779538 2.154368 1.096542 11 H 5.472453 4.316708 2.918823 2.169066 1.097296 12 H 4.193002 2.727118 2.169825 1.099542 2.168419 13 H 4.109023 2.675559 2.154577 1.102325 2.156162 14 C 3.104500 2.549040 1.531426 2.551695 3.114222 15 H 4.094476 3.501268 2.173283 2.803904 2.780146 16 H 2.756047 2.789570 2.172265 3.502607 4.112363 17 H 3.475610 2.816995 2.175845 2.811107 3.464275 18 O 2.982799 2.444718 1.441265 2.445619 3.002001 19 H 3.215952 2.585754 1.961522 2.585494 3.233826 20 H 2.169536 1.098595 2.168498 2.731778 4.197279 21 H 2.157519 1.101192 2.153719 2.669088 4.112122 22 H 1.095757 2.174889 3.537033 4.686070 6.068898 23 H 1.095165 2.191518 2.958755 4.355984 5.523386 24 H 1.094536 2.173963 2.806695 4.216034 5.314713 6 7 8 9 10 6 C 0.000000 7 H 1.096024 0.000000 8 H 1.097266 1.770167 0.000000 9 H 1.097325 1.770236 1.768909 0.000000 10 H 2.168535 2.515813 3.088201 2.533743 0.000000 11 H 2.156211 2.493624 2.527283 3.079015 1.755621 12 H 2.830614 3.824147 2.656212 3.220877 3.063866 13 H 2.711609 3.734494 3.040953 2.530801 2.547627 14 C 4.569755 5.209477 4.820882 5.142006 3.337413 15 H 4.252821 4.686562 4.618002 4.950018 2.868105 16 H 5.603761 6.217075 5.903209 6.120388 4.161780 17 H 4.742084 5.422589 4.742525 5.402903 3.974334 18 O 4.361734 5.020661 5.007084 4.477693 2.601829 19 H 4.363723 5.078339 5.051422 4.237254 2.791236 20 H 5.176822 6.173608 5.117339 5.356173 4.703612 21 H 5.015647 6.019529 5.229781 4.872699 4.313869 22 H 7.211434 8.162552 7.384645 7.219074 6.192168 23 H 6.862904 7.699522 7.044600 7.125158 5.654306 24 H 6.625813 7.439705 7.034421 6.672238 5.161669 11 12 13 14 15 11 H 0.000000 12 H 2.487436 0.000000 13 H 3.066046 1.754118 0.000000 14 C 2.844943 2.825158 3.481824 0.000000 15 H 2.269096 3.206534 3.799896 1.093300 0.000000 16 H 3.859930 3.817549 4.307658 1.093318 1.763753 17 H 3.047457 2.641682 3.797291 1.095752 1.777541 18 O 3.445925 3.385468 2.709631 2.357730 2.599555 19 H 3.927055 3.574868 2.431098 3.209704 3.494513 20 H 4.457313 2.478466 2.993879 2.815063 3.814700 21 H 4.733397 2.975744 2.353588 3.478617 4.306831 22 H 6.408767 4.840302 4.697320 4.134800 5.155499 23 H 5.578947 4.497764 4.768960 2.890272 3.896899 24 H 5.642218 4.725435 4.329313 3.368250 4.180895 16 17 18 19 20 16 H 0.000000 17 H 1.777814 0.000000 18 O 2.606470 3.330177 0.000000 19 H 3.499053 4.082269 0.971412 0.000000 20 H 3.178329 2.639415 3.383378 3.576844 0.000000 21 H 3.789904 3.797055 2.713600 2.437360 1.753620 22 H 3.805677 4.366978 3.932013 3.980541 2.547076 23 H 2.292937 3.111421 3.472756 3.947418 2.501330 24 H 2.892737 4.018325 2.617379 2.797891 3.079242 21 22 23 24 21 H 0.000000 22 H 2.439228 0.000000 23 H 3.080096 1.765532 0.000000 24 H 2.562460 1.775592 1.769295 0.000000 Stoichiometry C7H16O Framework group C1[X(C7H16O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.042775 -0.437840 -0.064383 2 6 0 1.614709 -0.860876 -0.424010 3 6 0 0.501417 0.122453 0.013929 4 6 0 -0.875284 -0.493769 -0.334489 5 6 0 -2.102177 0.317999 0.101216 6 6 0 -3.415535 -0.444547 -0.104974 7 1 0 -4.277538 0.155210 0.208890 8 1 0 -3.562053 -0.710427 -1.159410 9 1 0 -3.430727 -1.376574 0.474005 10 1 0 -1.988413 0.591444 1.157005 11 1 0 -2.144399 1.260889 -0.458457 12 1 0 -0.918576 -0.679523 -1.417362 13 1 0 -0.924607 -1.487799 0.139424 14 6 0 0.685521 1.504749 -0.619023 15 1 0 -0.085635 2.195830 -0.268268 16 1 0 1.655873 1.927262 -0.344720 17 1 0 0.627634 1.442088 -1.711450 18 8 0 0.587328 0.350420 1.434455 19 1 0 0.474934 -0.510384 1.870373 20 1 0 1.533569 -1.028514 -1.506704 21 1 0 1.401493 -1.833916 0.045413 22 1 0 3.748857 -1.250303 -0.269406 23 1 0 3.369781 0.433347 -0.641866 24 1 0 3.112631 -0.181001 0.997297 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9408596 0.9872760 0.9590495 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6440270298 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 2.71D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/379422/Gau-13453.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) = -351.609073232 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 152 NOA= 33 NOB= 33 NVA= 119 NVB= 119 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.24D-15 1.33D-09 XBig12= 4.65D+01 1.46D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.24D-15 1.33D-09 XBig12= 1.95D+00 1.64D-01. 72 vectors produced by pass 2 Test12= 5.24D-15 1.33D-09 XBig12= 1.44D-02 1.72D-02. 72 vectors produced by pass 3 Test12= 5.24D-15 1.33D-09 XBig12= 1.96D-05 6.24D-04. 72 vectors produced by pass 4 Test12= 5.24D-15 1.33D-09 XBig12= 1.42D-08 1.19D-05. 25 vectors produced by pass 5 Test12= 5.24D-15 1.33D-09 XBig12= 7.55D-12 3.29D-07. 3 vectors produced by pass 6 Test12= 5.24D-15 1.33D-09 XBig12= 3.76D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.01D-15 Solved reduced A of dimension 388 with 75 vectors. Isotropic polarizability for W= 0.000000 78.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13630 -10.23537 -10.17906 -10.17683 -10.17479 Alpha occ. eigenvalues -- -10.17144 -10.16891 -10.16727 -1.00944 -0.79849 Alpha occ. eigenvalues -- -0.76512 -0.72028 -0.67967 -0.63072 -0.57911 Alpha occ. eigenvalues -- -0.55901 -0.47500 -0.46372 -0.45868 -0.44501 Alpha occ. eigenvalues -- -0.40978 -0.40193 -0.38763 -0.37260 -0.36985 Alpha occ. eigenvalues -- -0.36360 -0.36051 -0.33911 -0.33223 -0.32310 Alpha occ. eigenvalues -- -0.31892 -0.30260 -0.25810 Alpha virt. eigenvalues -- 0.06335 0.10708 0.11158 0.12224 0.13420 Alpha virt. eigenvalues -- 0.14361 0.15341 0.16336 0.16871 0.17659 Alpha virt. eigenvalues -- 0.18302 0.18816 0.19843 0.19959 0.21421 Alpha virt. eigenvalues -- 0.21889 0.23292 0.24044 0.25841 0.26214 Alpha virt. eigenvalues -- 0.26910 0.28863 0.29991 0.49698 0.50697 Alpha virt. eigenvalues -- 0.52417 0.54536 0.55165 0.56705 0.58327 Alpha virt. eigenvalues -- 0.59509 0.60482 0.61579 0.65211 0.67182 Alpha virt. eigenvalues -- 0.68133 0.70480 0.73524 0.77217 0.79575 Alpha virt. eigenvalues -- 0.81649 0.83392 0.83884 0.86362 0.88097 Alpha virt. eigenvalues -- 0.88586 0.89564 0.90365 0.91262 0.91520 Alpha virt. eigenvalues -- 0.92307 0.93652 0.94280 0.95305 0.96398 Alpha virt. eigenvalues -- 0.98182 0.98643 0.99439 1.00722 1.04662 Alpha virt. eigenvalues -- 1.07112 1.12303 1.13232 1.18673 1.30197 Alpha virt. eigenvalues -- 1.33140 1.37495 1.43426 1.45831 1.47280 Alpha virt. eigenvalues -- 1.52392 1.54162 1.61854 1.66113 1.70956 Alpha virt. eigenvalues -- 1.74832 1.80863 1.82947 1.85951 1.87608 Alpha virt. eigenvalues -- 1.89798 1.90515 1.94916 1.95271 1.96323 Alpha virt. eigenvalues -- 1.99215 2.00593 2.00857 2.08181 2.12673 Alpha virt. eigenvalues -- 2.14463 2.19224 2.23161 2.24257 2.27616 Alpha virt. eigenvalues -- 2.30258 2.32168 2.33750 2.35331 2.37084 Alpha virt. eigenvalues -- 2.38925 2.43062 2.45616 2.54131 2.57196 Alpha virt. eigenvalues -- 2.61912 2.66124 2.73642 2.81267 2.84146 Alpha virt. eigenvalues -- 2.96176 3.80165 4.13066 4.19488 4.28672 Alpha virt. eigenvalues -- 4.35039 4.43956 4.49365 4.67612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080301 0.361946 -0.032240 0.004626 -0.000123 0.000001 2 C 0.361946 5.107185 0.377206 -0.066589 0.004508 -0.000094 3 C -0.032240 0.377206 4.619622 0.375714 -0.027087 0.003244 4 C 0.004626 -0.066589 0.375714 5.129922 0.377312 -0.041304 5 C -0.000123 0.004508 -0.027087 0.377312 4.971113 0.366087 6 C 0.000001 -0.000094 0.003244 -0.041304 0.366087 5.073786 7 H 0.000000 0.000001 -0.000101 0.004015 -0.028559 0.373103 8 H 0.000000 -0.000003 0.000029 -0.004073 -0.034006 0.375653 9 H 0.000000 -0.000005 -0.000037 -0.005122 -0.034878 0.376341 10 H 0.000000 0.000507 -0.005937 -0.042668 0.374540 -0.037331 11 H 0.000002 0.000008 -0.004845 -0.037486 0.377268 -0.038898 12 H -0.000091 -0.000113 -0.027234 0.345732 -0.036948 -0.002527 13 H 0.000016 -0.008755 -0.033048 0.355568 -0.045087 -0.004516 14 C -0.006648 -0.063947 0.383890 -0.062163 -0.007348 0.000175 15 H 0.000040 0.005630 -0.023748 -0.008119 0.002420 -0.000074 16 H 0.002732 -0.008693 -0.023874 0.005470 0.000110 -0.000001 17 H -0.000082 -0.001125 -0.029438 -0.001310 -0.000148 -0.000022 18 O -0.006902 -0.050584 0.233799 -0.050508 -0.007093 0.000161 19 H -0.000022 -0.005345 -0.023475 -0.005334 -0.000096 -0.000064 20 H -0.036118 0.349900 -0.028445 0.000035 -0.000109 -0.000003 21 H -0.041603 0.359521 -0.033397 -0.008867 0.000009 -0.000008 22 H 0.369818 -0.027804 0.003774 -0.000088 0.000001 0.000000 23 H 0.378525 -0.032440 -0.005164 0.000013 0.000001 0.000000 24 H 0.373574 -0.036715 -0.007443 0.000465 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000091 2 C 0.000001 -0.000003 -0.000005 0.000507 0.000008 -0.000113 3 C -0.000101 0.000029 -0.000037 -0.005937 -0.004845 -0.027234 4 C 0.004015 -0.004073 -0.005122 -0.042668 -0.037486 0.345732 5 C -0.028559 -0.034006 -0.034878 0.374540 0.377268 -0.036948 6 C 0.373103 0.375653 0.376341 -0.037331 -0.038898 -0.002527 7 H 0.576050 -0.031541 -0.031122 -0.002204 -0.002517 -0.000057 8 H -0.031541 0.583314 -0.033477 0.004884 -0.004477 0.004213 9 H -0.031122 -0.033477 0.583653 -0.004234 0.005189 -0.000309 10 H -0.002204 0.004884 -0.004234 0.587171 -0.037462 0.006101 11 H -0.002517 -0.004477 0.005189 -0.037462 0.602816 -0.005842 12 H -0.000057 0.004213 -0.000309 0.006101 -0.005842 0.622034 13 H 0.000030 -0.000343 0.005823 -0.003978 0.005920 -0.036343 14 C 0.000003 -0.000007 0.000001 -0.001457 0.002690 -0.003457 15 H 0.000007 0.000006 0.000001 0.001374 0.002805 0.000293 16 H 0.000000 0.000000 0.000000 -0.000063 -0.000059 -0.000126 17 H 0.000000 0.000001 0.000000 0.000065 0.000211 0.001895 18 O 0.000002 -0.000003 0.000010 0.014507 -0.000035 0.003716 19 H 0.000001 0.000002 0.000000 -0.000161 0.000031 -0.000050 20 H 0.000000 0.000001 0.000000 -0.000022 -0.000005 0.002271 21 H 0.000000 0.000001 -0.000001 -0.000009 0.000003 0.000089 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 24 H 0.000000 0.000000 0.000000 -0.000006 0.000000 -0.000019 13 14 15 16 17 18 1 C 0.000016 -0.006648 0.000040 0.002732 -0.000082 -0.006902 2 C -0.008755 -0.063947 0.005630 -0.008693 -0.001125 -0.050584 3 C -0.033048 0.383890 -0.023748 -0.023874 -0.029438 0.233799 4 C 0.355568 -0.062163 -0.008119 0.005470 -0.001310 -0.050508 5 C -0.045087 -0.007348 0.002420 0.000110 -0.000148 -0.007093 6 C -0.004516 0.000175 -0.000074 -0.000001 -0.000022 0.000161 7 H 0.000030 0.000003 0.000007 0.000000 0.000000 0.000002 8 H -0.000343 -0.000007 0.000006 0.000000 0.000001 -0.000003 9 H 0.005823 0.000001 0.000001 0.000000 0.000000 0.000010 10 H -0.003978 -0.001457 0.001374 -0.000063 0.000065 0.014507 11 H 0.005920 0.002690 0.002805 -0.000059 0.000211 -0.000035 12 H -0.036343 -0.003457 0.000293 -0.000126 0.001895 0.003716 13 H 0.637036 0.006378 -0.000040 -0.000179 -0.000032 -0.002804 14 C 0.006378 5.167318 0.364607 0.364660 0.361187 -0.061747 15 H -0.000040 0.364607 0.554020 -0.028367 -0.028712 0.000429 16 H -0.000179 0.364660 -0.028367 0.556016 -0.028788 0.000487 17 H -0.000032 0.361187 -0.028712 -0.028788 0.585117 0.003403 18 O -0.002804 -0.061747 0.000429 0.000487 0.003403 8.322139 19 H 0.005471 0.009072 -0.000158 -0.000164 -0.000327 0.222790 20 H 0.000083 -0.003530 -0.000123 0.000276 0.001888 0.003776 21 H 0.007510 0.006433 -0.000188 -0.000021 -0.000038 -0.002772 22 H -0.000007 0.000122 0.000000 -0.000064 -0.000023 0.000142 23 H 0.000004 0.002578 -0.000082 0.002601 0.000186 -0.000076 24 H -0.000006 -0.001144 -0.000057 0.001167 0.000056 0.014166 19 20 21 22 23 24 1 C -0.000022 -0.036118 -0.041603 0.369818 0.378525 0.373574 2 C -0.005345 0.349900 0.359521 -0.027804 -0.032440 -0.036715 3 C -0.023475 -0.028445 -0.033397 0.003774 -0.005164 -0.007443 4 C -0.005334 0.000035 -0.008867 -0.000088 0.000013 0.000465 5 C -0.000096 -0.000109 0.000009 0.000001 0.000001 0.000000 6 C -0.000064 -0.000003 -0.000008 0.000000 0.000000 0.000000 7 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000002 0.000001 0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 10 H -0.000161 -0.000022 -0.000009 0.000000 0.000000 -0.000006 11 H 0.000031 -0.000005 0.000003 0.000000 0.000000 0.000000 12 H -0.000050 0.002271 0.000089 -0.000004 -0.000004 -0.000019 13 H 0.005471 0.000083 0.007510 -0.000007 0.000004 -0.000006 14 C 0.009072 -0.003530 0.006433 0.000122 0.002578 -0.001144 15 H -0.000158 -0.000123 -0.000188 0.000000 -0.000082 -0.000057 16 H -0.000164 0.000276 -0.000021 -0.000064 0.002601 0.001167 17 H -0.000327 0.001888 -0.000038 -0.000023 0.000186 0.000056 18 O 0.222790 0.003776 -0.002772 0.000142 -0.000076 0.014166 19 H 0.411054 -0.000054 0.005389 -0.000060 0.000036 -0.000094 20 H -0.000054 0.616810 -0.035554 -0.001723 -0.004935 0.005436 21 H 0.005389 -0.035554 0.630518 -0.004727 0.005158 -0.002901 22 H -0.000060 -0.001723 -0.004727 0.583868 -0.031845 -0.030044 23 H 0.000036 -0.004935 0.005158 -0.031845 0.570285 -0.030371 24 H -0.000094 0.005436 -0.002901 -0.030044 -0.030371 0.557040 Mulliken charges: 1 1 C -0.447754 2 C -0.264200 3 C 0.308236 4 C -0.265243 5 C -0.251889 6 C -0.443706 7 H 0.142888 8 H 0.139827 9 H 0.138165 10 H 0.146382 11 H 0.134683 12 H 0.126779 13 H 0.111300 14 C -0.457667 15 H 0.158035 16 H 0.156882 17 H 0.136036 18 O -0.637003 19 H 0.381559 20 H 0.130143 21 H 0.115458 22 H 0.138663 23 H 0.145530 24 H 0.156896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006665 2 C -0.018600 3 C 0.308236 4 C -0.027163 5 C 0.029176 6 C -0.022827 14 C -0.006714 18 O -0.255443 APT charges: 1 1 C 0.058641 2 C 0.065330 3 C 0.489895 4 C 0.041697 5 C 0.100881 6 C 0.103293 7 H -0.044926 8 H -0.032985 9 H -0.034350 10 H -0.021761 11 H -0.047408 12 H -0.043024 13 H -0.063279 14 C 0.009895 15 H -0.006335 16 H -0.009175 17 H -0.013291 18 O -0.606790 19 H 0.222128 20 H -0.044894 21 H -0.066748 22 H -0.039241 23 H -0.021475 24 H 0.003922 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001847 2 C -0.046312 3 C 0.489895 4 C -0.064606 5 C 0.031712 6 C -0.008968 14 C -0.018906 18 O -0.384662 Electronic spatial extent (au): = 1400.4103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2054 Y= -1.2123 Z= -0.5748 Tot= 1.3573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9091 YY= -52.6833 ZZ= -52.5065 XY= -1.0293 XZ= -0.8682 YZ= -3.2738 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8761 YY= 0.3497 ZZ= 0.5264 XY= -1.0293 XZ= -0.8682 YZ= -3.2738 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6582 YYY= 1.6331 ZZZ= 8.0189 XYY= 1.4774 XXY= 2.4137 XXZ= 1.7730 XZZ= -0.0129 YZZ= -5.5437 YYZ= 3.3237 XYZ= -1.5225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1436.2544 YYYY= -284.5383 ZZZZ= -194.0938 XXXY= -8.8566 XXXZ= -1.8223 YYYX= -1.1673 YYYZ= -0.8316 ZZZX= 5.3910 ZZZY= -8.7355 XXYY= -280.3400 XXZZ= -270.8909 YYZZ= -82.7198 XXYZ= -0.5268 YYXZ= 0.0830 ZZXY= -2.0582 N-N= 4.146440270298D+02 E-N=-1.645039965886D+03 KE= 3.481854761644D+02 Exact polarizability: 91.034 -0.536 73.723 -0.678 -1.548 71.191 Approx polarizability: 103.083 -0.227 104.705 -0.286 -1.563 106.886 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.3707 0.0005 0.0008 0.0010 10.4202 18.1173 Low frequencies --- 79.3793 96.3541 113.6933 Diagonal vibrational polarizability: 35.1785230 2.2363117 5.6531056 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 -- 79.3590 96.3265 113.6474 Red. masses -- 1.8846 2.1262 1.8183 Frc consts -- 0.0070 0.0116 0.0138 IR Inten -- 0.1246 0.0199 0.0463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.09 -0.02 -0.08 0.16 0.01 0.07 -0.09 2 6 -0.02 -0.03 0.05 0.00 0.02 -0.03 0.00 -0.05 0.09 3 6 0.00 0.00 0.03 0.00 0.04 -0.07 0.00 -0.01 0.00 4 6 -0.01 0.00 0.06 0.00 0.06 -0.11 0.00 0.05 -0.11 5 6 -0.01 -0.06 0.15 0.00 -0.05 0.12 0.01 0.01 -0.02 6 6 -0.02 0.03 -0.17 0.01 -0.05 0.08 0.01 -0.02 0.08 7 1 -0.02 -0.04 -0.05 0.02 -0.16 0.31 0.02 -0.05 0.16 8 1 0.06 0.35 -0.26 -0.08 0.18 0.03 -0.07 -0.01 0.09 9 1 -0.08 -0.14 -0.45 0.12 -0.19 -0.14 0.08 -0.03 0.07 10 1 -0.10 -0.32 0.23 0.07 -0.24 0.16 0.08 -0.01 -0.02 11 1 0.07 0.08 0.38 -0.06 0.06 0.30 -0.06 0.02 0.00 12 1 -0.04 0.07 0.05 -0.06 0.25 -0.14 0.01 0.18 -0.14 13 1 0.03 -0.04 -0.01 0.04 -0.02 -0.28 -0.02 -0.01 -0.24 14 6 0.01 -0.03 -0.03 0.05 0.03 -0.08 0.11 -0.01 0.03 15 1 0.01 -0.01 -0.07 0.02 0.04 -0.14 0.00 -0.03 -0.16 16 1 0.01 -0.02 -0.04 0.03 0.03 -0.02 0.03 0.01 0.27 17 1 0.02 -0.08 -0.03 0.12 0.01 -0.08 0.37 -0.02 0.02 18 8 0.03 0.06 0.02 -0.04 0.04 -0.07 -0.10 -0.03 0.01 19 1 0.03 0.08 0.06 -0.07 0.05 -0.07 -0.19 -0.03 -0.01 20 1 -0.09 -0.14 0.07 0.10 0.10 -0.05 -0.07 -0.25 0.13 21 1 0.02 0.02 0.16 -0.09 -0.01 -0.12 0.05 0.03 0.28 22 1 -0.01 -0.01 -0.03 -0.03 -0.08 0.13 0.01 0.02 0.12 23 1 -0.03 -0.05 -0.21 0.07 -0.02 0.30 -0.03 -0.10 -0.36 24 1 0.07 0.15 -0.12 -0.11 -0.21 0.19 0.04 0.37 -0.16 4 5 6 A A A Frequencies -- 147.2552 207.3827 236.3293 Red. masses -- 2.8078 1.0606 1.2939 Frc consts -- 0.0359 0.0269 0.0426 IR Inten -- 0.4545 0.5631 3.0355 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.18 0.10 0.01 0.01 -0.03 0.04 -0.03 -0.04 2 6 0.09 0.00 -0.01 0.01 0.00 0.01 0.01 -0.01 0.06 3 6 -0.01 -0.09 -0.05 0.00 -0.01 0.01 0.00 0.00 0.02 4 6 0.00 -0.11 -0.04 0.00 -0.02 0.01 0.02 -0.02 -0.03 5 6 0.07 -0.02 0.04 0.00 -0.01 0.01 0.03 0.01 -0.07 6 6 -0.05 0.20 0.05 -0.02 0.02 0.00 0.01 0.01 0.02 7 1 0.07 0.31 0.18 0.00 0.06 -0.03 0.07 -0.13 0.43 8 1 -0.18 0.34 0.03 -0.01 0.01 0.00 -0.25 0.33 -0.02 9 1 -0.17 0.14 -0.05 -0.06 0.04 0.02 0.21 -0.17 -0.26 10 1 0.15 -0.10 0.05 0.00 0.00 0.00 0.06 0.05 -0.09 11 1 0.17 0.01 0.10 0.02 -0.01 0.00 0.01 -0.02 -0.11 12 1 -0.04 -0.10 -0.04 0.00 -0.03 0.02 0.07 -0.03 -0.03 13 1 -0.02 -0.11 -0.04 0.00 -0.02 0.02 0.00 -0.01 -0.02 14 6 -0.08 -0.09 -0.06 0.02 -0.02 -0.01 -0.04 0.00 0.01 15 1 -0.07 -0.10 -0.02 -0.18 -0.09 -0.33 0.08 0.03 0.22 16 1 -0.07 -0.06 -0.12 -0.13 0.11 0.29 0.04 -0.05 -0.21 17 1 -0.14 -0.10 -0.05 0.39 -0.11 -0.03 -0.31 0.04 0.03 18 8 -0.04 -0.10 -0.04 -0.02 0.01 0.01 -0.06 0.03 0.02 19 1 0.03 -0.12 -0.06 -0.12 0.04 0.03 0.04 0.03 0.04 20 1 0.18 0.00 -0.02 -0.01 0.03 0.00 -0.03 -0.06 0.07 21 1 0.17 -0.02 -0.02 0.04 -0.01 -0.01 0.02 0.02 0.12 22 1 0.13 0.25 0.23 0.06 0.16 -0.43 0.03 0.02 -0.30 23 1 -0.02 0.17 0.06 -0.15 0.26 0.26 -0.06 0.08 0.07 24 1 -0.12 0.27 0.08 0.15 -0.37 0.06 0.20 -0.23 0.00 7 8 9 A A A Frequencies -- 253.2834 291.8829 318.7070 Red. masses -- 1.2820 2.1141 2.3980 Frc consts -- 0.0485 0.1061 0.1435 IR Inten -- 3.1261 0.8165 10.7748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.09 0.13 0.03 -0.06 -0.02 -0.02 2 6 -0.01 0.01 -0.05 -0.03 -0.06 0.02 -0.04 0.00 -0.03 3 6 0.00 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.01 0.00 4 6 -0.01 -0.01 0.07 -0.05 0.11 0.01 0.04 0.00 0.05 5 6 -0.03 0.03 -0.06 -0.05 0.11 0.02 0.14 0.09 0.05 6 6 -0.02 -0.02 0.00 0.05 -0.06 -0.02 0.23 0.01 -0.02 7 1 0.00 -0.19 0.38 -0.06 -0.22 -0.03 0.13 -0.12 -0.05 8 1 -0.24 0.30 -0.05 0.13 -0.06 -0.03 0.34 0.03 -0.04 9 1 0.20 -0.20 -0.29 0.21 -0.08 -0.05 0.32 -0.02 -0.07 10 1 -0.06 0.14 -0.08 -0.08 0.11 0.02 0.13 0.09 0.05 11 1 -0.04 -0.03 -0.16 -0.11 0.10 0.01 0.15 0.07 0.03 12 1 0.00 -0.17 0.09 -0.07 0.15 0.00 -0.02 -0.06 0.06 13 1 -0.02 0.06 0.20 -0.13 0.08 -0.04 0.00 0.03 0.11 14 6 0.02 0.00 0.01 0.08 -0.08 -0.06 -0.13 -0.01 -0.03 15 1 -0.11 -0.05 -0.20 0.23 0.03 0.06 -0.22 -0.08 -0.11 16 1 -0.08 0.07 0.23 0.18 -0.18 -0.28 -0.19 0.11 -0.01 17 1 0.29 -0.04 0.00 -0.16 -0.13 -0.05 -0.06 -0.08 -0.03 18 8 0.08 -0.02 0.00 0.07 -0.08 0.01 -0.10 -0.03 0.01 19 1 0.00 -0.01 0.00 0.04 -0.09 -0.02 -0.60 0.03 0.00 20 1 0.01 0.07 -0.06 -0.01 -0.11 0.03 -0.06 0.05 -0.04 21 1 -0.02 -0.02 -0.10 0.04 -0.05 0.08 -0.06 -0.01 -0.07 22 1 -0.03 -0.03 0.22 0.08 0.32 -0.19 -0.06 -0.05 0.07 23 1 0.04 -0.07 -0.07 -0.30 0.32 0.20 -0.02 -0.07 -0.06 24 1 -0.15 0.17 0.00 -0.09 -0.08 0.08 -0.10 0.04 -0.03 10 11 12 A A A Frequencies -- 327.0564 357.7127 370.4825 Red. masses -- 1.3651 1.8639 2.7807 Frc consts -- 0.0860 0.1405 0.2249 IR Inten -- 40.0291 79.2052 3.6322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 -0.04 0.02 -0.02 0.21 -0.05 -0.01 2 6 -0.02 -0.03 0.06 -0.04 0.05 -0.06 0.12 0.10 0.00 3 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.01 0.05 4 6 0.00 0.03 -0.05 0.00 -0.05 0.06 -0.05 0.10 0.03 5 6 0.03 0.03 -0.01 0.04 0.00 0.02 -0.10 0.10 0.03 6 6 0.05 0.01 -0.01 0.06 0.00 0.00 -0.04 -0.03 -0.01 7 1 0.03 -0.01 -0.03 0.04 -0.03 0.00 -0.12 -0.13 -0.02 8 1 0.07 -0.01 0.00 0.08 0.02 -0.01 0.01 -0.03 -0.01 9 1 0.07 0.01 0.01 0.07 -0.01 -0.02 0.04 -0.04 -0.02 10 1 0.06 0.00 -0.01 0.05 0.00 0.02 -0.15 0.10 0.03 11 1 -0.01 0.04 0.01 0.08 -0.01 0.00 -0.16 0.09 0.02 12 1 0.02 0.14 -0.08 -0.04 -0.19 0.08 -0.07 0.13 0.03 13 1 -0.04 -0.01 -0.15 0.03 0.02 0.20 -0.11 0.08 0.00 14 6 -0.12 0.01 0.00 0.12 -0.03 -0.01 -0.05 -0.06 -0.12 15 1 -0.29 -0.11 -0.13 0.21 0.10 -0.05 -0.10 -0.03 -0.30 16 1 -0.23 0.19 0.13 0.17 -0.16 0.01 -0.07 0.05 -0.21 17 1 0.04 -0.02 -0.01 0.15 -0.04 -0.01 -0.03 -0.32 -0.10 18 8 0.05 -0.01 0.00 -0.17 0.02 0.01 -0.08 -0.10 0.07 19 1 0.78 -0.12 -0.03 0.76 -0.12 -0.02 0.08 -0.18 -0.05 20 1 -0.03 -0.14 0.07 -0.04 0.20 -0.08 0.13 0.21 -0.02 21 1 -0.05 0.01 0.14 -0.03 -0.02 -0.20 0.13 0.04 -0.12 22 1 -0.02 -0.02 0.02 -0.05 0.01 -0.01 0.05 -0.20 0.05 23 1 -0.05 -0.03 -0.01 -0.01 0.02 0.00 0.37 -0.16 -0.10 24 1 0.01 0.01 0.01 -0.05 0.01 -0.02 0.28 0.02 -0.03 13 14 15 A A A Frequencies -- 417.1473 455.4200 597.6079 Red. masses -- 2.2730 2.6294 2.8556 Frc consts -- 0.2330 0.3213 0.6009 IR Inten -- 1.3080 8.1817 4.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.02 -0.06 -0.01 0.01 0.04 0.02 0.02 2 6 0.07 -0.07 0.05 -0.08 0.07 0.09 -0.07 0.21 0.10 3 6 0.00 -0.01 -0.14 0.01 0.15 -0.02 -0.17 -0.02 -0.02 4 6 -0.07 -0.01 0.08 0.07 -0.01 0.04 -0.15 -0.12 -0.06 5 6 -0.05 0.07 0.07 0.03 -0.08 -0.01 0.02 0.01 0.00 6 6 0.01 -0.02 -0.01 -0.02 0.01 0.00 0.08 0.02 0.00 7 1 -0.07 -0.11 -0.05 0.06 0.11 0.03 0.00 -0.08 -0.03 8 1 0.11 0.00 -0.03 -0.09 0.03 0.01 0.15 0.00 0.00 9 1 0.07 -0.04 -0.05 -0.12 0.01 0.01 0.16 0.01 -0.01 10 1 -0.08 0.09 0.06 0.03 -0.06 -0.02 0.11 -0.01 -0.01 11 1 -0.05 0.05 0.03 0.06 -0.08 -0.02 0.11 0.01 -0.01 12 1 -0.25 -0.29 0.13 0.06 -0.20 0.07 -0.16 -0.05 -0.08 13 1 -0.03 0.11 0.34 0.23 0.06 0.22 -0.19 -0.14 -0.11 14 6 0.00 0.10 0.06 0.04 0.14 -0.13 0.01 -0.06 0.03 15 1 -0.03 -0.01 0.21 0.06 0.23 -0.25 0.19 0.16 -0.02 16 1 -0.03 0.05 0.21 0.07 0.15 -0.25 0.11 -0.37 0.16 17 1 0.04 0.37 0.04 0.01 -0.04 -0.12 0.14 -0.01 0.02 18 8 -0.06 -0.03 -0.16 0.02 -0.18 0.03 0.12 -0.01 -0.05 19 1 0.06 -0.06 -0.18 -0.07 -0.31 -0.26 -0.08 0.04 0.00 20 1 0.14 -0.34 0.08 -0.10 -0.18 0.13 -0.02 0.10 0.11 21 1 0.06 0.04 0.28 -0.16 0.20 0.32 -0.02 0.22 0.15 22 1 0.11 0.02 -0.05 -0.13 -0.05 -0.08 -0.27 -0.21 -0.12 23 1 0.03 0.03 0.05 -0.05 -0.01 0.02 0.27 -0.08 -0.01 24 1 0.13 -0.06 0.03 0.03 -0.07 0.02 0.29 -0.07 0.02 16 17 18 A A A Frequencies -- 755.2622 757.6068 794.9137 Red. masses -- 1.3938 2.1511 1.2219 Frc consts -- 0.4684 0.7274 0.4549 IR Inten -- 2.7768 1.1861 1.4174 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.04 0.01 0.00 0.01 0.01 -0.04 2 6 0.02 -0.05 -0.04 -0.03 0.10 0.03 0.02 0.03 -0.11 3 6 -0.03 0.00 0.00 0.04 -0.01 -0.01 -0.02 0.02 0.00 4 6 -0.05 -0.08 0.03 0.13 0.09 0.09 0.01 0.01 0.01 5 6 0.00 -0.02 0.06 0.01 -0.03 0.05 0.00 0.00 -0.02 6 6 0.01 0.01 0.01 -0.03 -0.02 0.01 0.00 0.00 -0.01 7 1 -0.04 -0.01 -0.09 0.04 0.11 -0.04 0.02 0.00 0.03 8 1 0.21 0.17 -0.06 0.04 0.16 -0.05 -0.06 -0.04 0.01 9 1 -0.11 -0.09 -0.15 -0.27 -0.09 -0.11 0.04 0.03 0.04 10 1 0.01 0.46 -0.07 -0.10 0.41 -0.05 -0.02 -0.08 0.01 11 1 0.04 -0.28 -0.39 -0.09 -0.25 -0.33 0.02 0.05 0.06 12 1 -0.13 0.32 -0.04 0.07 0.33 0.05 0.03 0.00 0.01 13 1 0.00 -0.24 -0.32 0.23 -0.03 -0.15 0.00 0.02 0.01 14 6 0.01 0.09 -0.04 -0.01 -0.14 0.06 -0.02 -0.04 0.02 15 1 0.06 0.17 -0.07 -0.05 -0.22 0.12 0.03 0.04 -0.03 16 1 0.04 0.02 -0.03 -0.03 -0.10 0.07 0.02 -0.10 0.02 17 1 0.04 0.10 -0.05 -0.04 -0.11 0.06 0.02 -0.10 0.03 18 8 0.00 0.00 0.05 -0.03 -0.02 -0.14 -0.01 0.01 0.04 19 1 0.02 -0.01 0.04 0.01 -0.01 -0.12 0.02 0.01 0.04 20 1 -0.01 -0.11 -0.03 -0.06 0.01 0.05 -0.21 -0.48 -0.01 21 1 0.05 -0.02 0.03 -0.02 0.13 0.11 0.18 0.23 0.39 22 1 0.11 0.05 0.05 -0.20 -0.11 -0.05 0.00 -0.06 0.16 23 1 0.01 0.03 0.04 0.10 -0.03 0.01 0.34 0.09 0.27 24 1 -0.09 -0.01 0.00 0.04 -0.06 0.01 -0.39 -0.21 0.04 19 20 21 A A A Frequencies -- 867.4956 893.7569 936.1798 Red. masses -- 1.5810 1.7747 1.7414 Frc consts -- 0.7010 0.8353 0.8992 IR Inten -- 4.0063 3.8106 10.9076 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.01 0.08 0.00 0.02 0.05 -0.03 0.00 2 6 -0.01 -0.05 -0.01 -0.02 -0.06 -0.03 -0.01 -0.03 -0.01 3 6 -0.09 0.01 0.04 -0.11 0.05 -0.01 -0.04 0.07 0.10 4 6 0.01 0.04 0.14 -0.05 0.13 -0.04 0.06 -0.05 -0.04 5 6 0.01 -0.04 -0.05 0.02 -0.09 -0.02 0.01 0.05 0.02 6 6 0.04 0.01 -0.05 0.08 -0.03 0.03 -0.08 0.01 0.03 7 1 0.20 0.10 0.21 0.30 0.33 -0.05 -0.33 -0.27 -0.12 8 1 -0.35 -0.20 0.07 0.09 0.24 -0.04 0.21 -0.01 -0.01 9 1 0.20 0.15 0.19 -0.38 -0.09 -0.09 0.09 -0.06 -0.08 10 1 -0.33 -0.16 0.02 0.17 0.01 -0.06 0.21 0.03 0.00 11 1 0.22 0.03 0.06 -0.30 -0.13 -0.07 0.09 0.06 0.03 12 1 0.10 0.40 0.07 -0.03 -0.19 0.02 0.24 -0.09 -0.03 13 1 -0.02 -0.12 -0.21 -0.01 0.26 0.25 0.11 -0.03 0.02 14 6 -0.04 0.03 -0.01 -0.04 -0.03 0.03 -0.04 0.01 0.09 15 1 0.10 0.23 -0.08 0.06 0.14 -0.08 0.07 0.30 -0.24 16 1 0.04 -0.20 0.08 0.04 -0.21 0.04 0.07 -0.10 -0.11 17 1 0.09 0.03 -0.02 0.03 -0.14 0.04 0.01 -0.43 0.11 18 8 -0.01 -0.02 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.11 19 1 0.00 -0.01 -0.06 0.00 -0.01 -0.01 0.00 0.02 -0.06 20 1 0.05 0.00 -0.02 0.05 -0.05 -0.04 -0.09 0.00 -0.01 21 1 -0.03 -0.07 -0.06 -0.09 -0.05 -0.05 -0.13 -0.01 -0.01 22 1 0.12 0.06 0.00 0.20 0.10 0.02 0.28 0.15 0.08 23 1 -0.05 0.01 -0.03 -0.05 0.03 -0.01 -0.14 0.05 0.01 24 1 0.07 0.05 0.00 0.07 0.07 0.00 -0.07 0.07 -0.01 22 23 24 A A A Frequencies -- 955.8302 1005.9238 1014.4651 Red. masses -- 1.9817 1.7215 1.6505 Frc consts -- 1.0667 1.0264 1.0008 IR Inten -- 19.6218 21.6618 2.6176 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.06 0.04 -0.03 -0.14 -0.02 0.02 2 6 -0.01 0.02 0.02 0.05 -0.03 0.03 0.15 0.01 -0.04 3 6 0.09 0.01 0.11 -0.04 -0.12 0.11 0.00 0.03 -0.03 4 6 -0.14 -0.03 0.00 0.03 0.03 0.02 -0.01 -0.01 -0.01 5 6 -0.04 -0.07 -0.02 0.02 0.03 -0.02 -0.03 -0.01 0.01 6 6 0.10 0.02 -0.01 -0.01 -0.04 0.03 0.03 0.02 -0.01 7 1 0.23 0.17 0.07 0.04 0.08 -0.08 0.05 0.03 0.03 8 1 -0.04 0.03 0.01 0.08 0.12 -0.03 -0.02 -0.01 0.01 9 1 0.01 0.06 0.05 -0.24 -0.10 -0.08 0.06 0.04 0.03 10 1 -0.14 -0.05 -0.01 0.18 -0.07 -0.01 -0.11 0.02 0.01 11 1 -0.06 -0.08 -0.04 -0.20 0.09 0.09 0.00 -0.03 -0.03 12 1 -0.25 0.00 0.00 0.34 -0.01 0.02 -0.10 -0.01 -0.01 13 1 -0.18 -0.03 -0.02 -0.26 0.05 0.05 0.08 -0.01 -0.01 14 6 0.08 0.04 0.07 -0.01 0.11 -0.05 -0.02 0.01 0.08 15 1 -0.15 -0.13 -0.10 0.07 0.22 -0.09 0.03 0.21 -0.21 16 1 0.00 0.50 -0.31 0.03 0.00 -0.01 0.06 -0.04 -0.13 17 1 -0.17 -0.37 0.10 0.06 0.13 -0.05 0.00 -0.39 0.10 18 8 -0.01 -0.01 -0.11 -0.01 -0.02 -0.07 0.00 0.01 0.02 19 1 0.00 0.06 0.02 0.03 0.11 0.20 0.01 0.03 0.05 20 1 -0.24 0.09 0.03 0.01 0.06 0.02 0.56 -0.21 -0.04 21 1 0.05 0.00 0.02 0.40 -0.14 -0.04 0.11 0.07 0.07 22 1 0.06 0.01 0.09 -0.31 -0.18 -0.02 -0.30 -0.11 -0.19 23 1 0.06 0.05 0.09 0.25 -0.03 0.05 -0.17 -0.13 -0.18 24 1 -0.16 -0.04 0.00 -0.03 -0.15 0.02 0.16 0.00 -0.02 25 26 27 A A A Frequencies -- 1053.7901 1074.1404 1109.1131 Red. masses -- 2.3488 1.8105 1.8361 Frc consts -- 1.5368 1.2308 1.3308 IR Inten -- 0.8267 1.9646 1.9836 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.03 0.06 0.12 0.06 -0.05 -0.01 -0.06 2 6 -0.04 -0.02 -0.03 -0.12 -0.10 -0.07 0.10 -0.04 0.08 3 6 -0.01 -0.03 -0.03 -0.05 -0.01 -0.01 -0.04 0.09 0.03 4 6 -0.07 0.06 0.02 0.02 0.03 0.01 -0.09 0.10 0.02 5 6 0.25 0.06 0.03 -0.05 -0.07 -0.01 0.05 -0.11 -0.03 6 6 -0.13 -0.13 -0.06 0.01 0.08 0.02 -0.04 0.06 0.01 7 1 -0.02 -0.02 0.05 -0.18 -0.16 -0.03 -0.23 -0.21 -0.04 8 1 -0.37 -0.18 -0.02 0.20 -0.01 0.02 0.16 -0.07 0.01 9 1 -0.22 -0.08 0.02 0.26 0.05 -0.02 0.25 0.02 -0.03 10 1 0.27 0.11 0.01 0.01 -0.04 -0.03 0.23 -0.05 -0.06 11 1 0.42 0.01 -0.06 0.07 -0.08 -0.04 0.31 -0.14 -0.10 12 1 -0.38 0.07 0.03 0.13 -0.01 0.01 -0.10 0.04 0.03 13 1 -0.13 0.08 0.05 0.26 0.02 0.01 0.13 0.11 0.07 14 6 0.02 0.03 0.04 0.05 0.02 0.02 0.00 -0.05 -0.02 15 1 -0.05 0.02 -0.11 -0.11 -0.13 -0.02 -0.01 -0.12 0.11 16 1 0.01 0.17 -0.14 -0.01 0.25 -0.12 -0.04 -0.02 0.10 17 1 -0.06 -0.21 0.06 -0.10 -0.10 0.03 -0.02 0.11 -0.02 18 8 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.01 19 1 0.01 0.07 0.14 0.01 0.05 0.11 -0.02 -0.14 -0.31 20 1 0.04 -0.08 -0.03 0.08 -0.18 -0.08 0.03 0.20 0.05 21 1 -0.03 -0.01 0.00 0.03 -0.12 -0.04 0.36 -0.19 -0.12 22 1 -0.10 -0.05 -0.05 -0.30 -0.16 -0.12 -0.07 -0.06 0.09 23 1 0.10 -0.02 -0.02 0.36 -0.05 -0.02 0.09 0.03 0.08 24 1 0.16 0.00 0.02 0.42 -0.05 0.08 -0.25 -0.12 -0.02 28 29 30 A A A Frequencies -- 1119.0781 1168.5809 1196.6738 Red. masses -- 1.5007 1.6822 2.0018 Frc consts -- 1.1073 1.3534 1.6889 IR Inten -- 3.1211 28.6694 35.9602 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 0.00 0.07 0.00 0.00 0.06 0.02 2 6 -0.01 -0.04 0.08 -0.02 -0.10 0.01 -0.03 -0.04 0.00 3 6 -0.03 -0.03 -0.03 0.02 0.13 0.00 0.24 -0.02 -0.01 4 6 0.07 0.00 -0.10 0.00 -0.10 0.00 -0.03 0.03 0.01 5 6 -0.03 0.02 0.09 0.00 0.09 0.00 0.00 -0.07 -0.04 6 6 0.01 0.00 -0.05 0.02 -0.06 0.00 -0.01 0.04 0.03 7 1 0.10 0.04 0.11 0.15 0.13 0.00 -0.11 -0.08 -0.04 8 1 -0.22 -0.11 0.01 -0.12 0.06 -0.02 0.15 0.01 0.01 9 1 0.08 0.10 0.10 -0.22 -0.04 0.01 0.10 -0.01 -0.05 10 1 -0.31 0.22 0.06 -0.02 0.00 0.03 0.00 -0.08 -0.04 11 1 0.01 -0.08 -0.10 -0.11 0.14 0.09 0.01 -0.05 -0.02 12 1 -0.31 -0.21 -0.05 0.10 0.02 -0.03 -0.32 0.03 0.02 13 1 0.40 0.08 0.10 -0.11 -0.15 -0.11 -0.28 0.04 0.01 14 6 -0.04 0.03 0.02 0.00 -0.03 0.03 -0.12 0.02 0.01 15 1 0.04 0.18 -0.11 -0.02 -0.05 0.02 0.18 0.39 -0.09 16 1 0.04 -0.11 -0.02 0.00 -0.03 0.02 0.07 -0.45 0.08 17 1 0.04 -0.10 0.02 -0.01 -0.08 0.03 0.24 -0.05 -0.01 18 8 0.02 -0.01 0.01 0.01 0.04 0.02 -0.02 0.01 0.00 19 1 0.02 0.06 0.14 -0.06 -0.29 -0.66 -0.01 -0.03 -0.07 20 1 -0.17 0.22 0.05 0.00 0.04 -0.02 -0.26 0.07 0.00 21 1 0.18 -0.19 -0.14 0.10 -0.19 -0.12 -0.21 0.00 -0.01 22 1 -0.05 -0.06 0.09 -0.20 -0.11 -0.01 -0.16 -0.06 -0.05 23 1 0.19 0.05 0.11 0.26 -0.01 0.03 0.14 -0.02 -0.01 24 1 -0.15 -0.10 0.00 0.08 -0.11 0.03 0.12 -0.04 0.04 31 32 33 A A A Frequencies -- 1230.3039 1278.6595 1308.2049 Red. masses -- 2.4275 1.3401 1.2917 Frc consts -- 2.1649 1.2909 1.3025 IR Inten -- 19.1796 8.5975 24.4784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.08 0.01 0.01 -0.03 0.00 0.04 -0.08 2 6 0.02 -0.01 -0.12 -0.01 0.01 0.03 -0.01 -0.04 0.03 3 6 0.03 0.07 0.24 0.01 -0.04 -0.06 0.03 0.07 0.06 4 6 -0.03 0.00 -0.11 -0.01 0.01 0.00 -0.02 -0.02 -0.02 5 6 0.01 -0.01 0.11 -0.01 -0.05 0.10 0.00 0.01 0.00 6 6 0.00 0.01 -0.07 0.00 0.04 -0.09 0.00 -0.01 0.01 7 1 0.06 -0.01 0.13 0.02 -0.06 0.16 0.01 0.02 -0.02 8 1 -0.21 -0.16 0.01 -0.17 -0.20 0.00 0.01 0.04 0.00 9 1 0.11 0.11 0.11 0.21 0.16 0.12 -0.06 -0.03 -0.01 10 1 -0.03 0.26 0.05 0.33 0.19 0.00 -0.12 0.00 0.02 11 1 0.00 -0.16 -0.14 -0.27 -0.19 -0.11 0.13 0.02 0.00 12 1 0.03 -0.23 -0.07 0.45 -0.04 0.00 0.02 -0.01 -0.02 13 1 -0.06 0.12 0.15 -0.42 0.04 0.03 0.01 0.00 0.02 14 6 -0.02 -0.04 -0.09 0.01 0.02 0.03 -0.01 -0.02 -0.03 15 1 0.08 -0.06 0.20 -0.03 0.02 -0.07 0.03 -0.05 0.11 16 1 -0.07 -0.08 0.22 0.04 0.00 -0.07 -0.04 -0.03 0.11 17 1 0.06 0.35 -0.10 -0.01 -0.08 0.03 0.02 0.07 -0.03 18 8 0.00 -0.01 -0.05 0.00 0.02 0.01 -0.01 -0.03 -0.02 19 1 -0.01 -0.01 -0.07 -0.02 -0.06 -0.13 0.03 0.14 0.31 20 1 -0.11 -0.22 -0.07 0.16 0.02 0.02 0.58 -0.03 -0.01 21 1 0.13 0.09 0.14 -0.19 0.02 -0.04 -0.53 0.04 -0.04 22 1 -0.06 0.02 -0.13 0.00 -0.02 0.05 -0.04 -0.05 0.13 23 1 -0.11 -0.11 -0.13 0.06 0.05 0.06 0.24 0.09 0.13 24 1 0.32 0.09 0.03 -0.12 -0.04 -0.01 -0.16 -0.15 -0.02 34 35 36 A A A Frequencies -- 1329.2423 1346.8700 1388.9307 Red. masses -- 1.3006 1.2380 1.5341 Frc consts -- 1.3540 1.3232 1.7436 IR Inten -- 6.1951 4.4781 1.4056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 0.05 0.03 2 6 0.01 -0.01 0.00 -0.01 0.02 0.00 0.18 -0.06 -0.01 3 6 0.06 0.02 -0.01 0.03 -0.06 -0.02 -0.08 0.03 -0.03 4 6 -0.08 -0.01 0.04 -0.07 0.04 -0.04 0.02 0.00 0.00 5 6 -0.09 0.04 0.00 -0.05 0.01 0.03 0.00 0.00 0.01 6 6 0.02 -0.03 -0.05 0.01 -0.04 0.03 0.00 0.00 0.00 7 1 0.15 0.10 0.06 0.09 0.09 -0.02 0.00 -0.01 0.00 8 1 -0.13 0.01 -0.03 0.06 0.12 -0.01 0.00 0.00 0.00 9 1 0.00 0.06 0.09 -0.10 -0.05 0.01 -0.02 0.00 0.00 10 1 0.69 -0.04 -0.06 -0.23 0.04 0.04 -0.03 0.01 0.00 11 1 0.03 0.06 0.02 0.71 -0.04 -0.10 0.06 -0.01 -0.01 12 1 0.11 0.08 0.02 0.52 -0.13 -0.04 0.06 0.02 0.00 13 1 0.56 -0.09 -0.07 0.03 0.08 0.05 -0.13 0.02 0.02 14 6 -0.02 -0.01 -0.01 -0.01 0.00 0.02 0.03 -0.02 0.01 15 1 0.04 0.05 0.02 0.04 0.10 -0.06 -0.02 -0.04 -0.05 16 1 -0.01 -0.06 0.03 -0.01 0.06 -0.08 -0.03 0.09 0.01 17 1 0.06 0.02 -0.01 0.05 0.03 0.01 -0.10 0.06 0.01 18 8 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.01 0.00 19 1 0.01 0.09 0.21 -0.01 -0.07 -0.15 0.02 0.06 0.13 20 1 -0.11 0.05 0.00 -0.04 0.00 0.01 -0.61 0.17 0.01 21 1 0.00 0.00 0.01 -0.02 0.02 0.00 -0.58 0.12 0.02 22 1 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.22 -0.10 -0.10 23 1 0.00 -0.01 -0.02 -0.04 0.01 -0.01 0.00 -0.07 -0.14 24 1 0.02 0.00 0.01 -0.03 0.02 0.00 -0.03 -0.13 0.07 37 38 39 A A A Frequencies -- 1408.3252 1417.7639 1436.4080 Red. masses -- 1.4289 1.4002 1.2397 Frc consts -- 1.6698 1.6583 1.5070 IR Inten -- 11.7712 3.5907 3.6753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.04 0.01 0.01 0.13 0.03 0.03 2 6 0.00 -0.02 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 3 6 0.04 0.11 -0.08 0.02 -0.04 0.01 0.00 0.01 0.01 4 6 -0.08 -0.02 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 5 6 0.07 0.00 0.01 0.12 0.01 -0.01 -0.02 0.00 0.00 6 6 -0.01 0.01 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 7 1 -0.04 -0.03 0.01 -0.08 -0.06 -0.01 0.01 0.01 0.00 8 1 0.02 -0.04 0.01 0.00 -0.09 0.03 -0.01 0.01 0.00 9 1 -0.02 -0.02 -0.03 0.02 -0.03 -0.07 -0.01 0.01 0.01 10 1 -0.31 0.02 0.05 -0.31 0.01 0.03 0.05 0.00 0.00 11 1 -0.12 -0.03 -0.02 -0.48 0.02 0.05 0.06 0.00 -0.01 12 1 0.44 0.02 -0.03 0.26 0.01 -0.01 -0.06 -0.02 0.00 13 1 -0.04 0.00 0.02 0.48 -0.03 0.00 -0.06 0.00 -0.01 14 6 -0.01 0.04 -0.02 -0.02 -0.04 0.03 0.00 0.03 -0.03 15 1 -0.11 -0.21 0.19 0.10 0.19 -0.15 -0.03 -0.09 0.14 16 1 0.07 -0.27 0.16 -0.03 0.15 -0.18 0.01 -0.10 0.14 17 1 0.00 -0.31 0.01 0.09 0.26 0.00 -0.03 -0.20 0.00 18 8 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.04 0.17 0.40 -0.01 -0.05 -0.12 0.01 0.01 0.01 20 1 -0.18 0.10 0.00 0.02 -0.01 0.00 0.08 -0.04 0.00 21 1 0.29 -0.07 0.00 -0.12 0.03 0.01 0.09 -0.04 -0.03 22 1 0.06 0.06 -0.02 -0.13 -0.11 -0.06 -0.36 -0.31 -0.25 23 1 0.04 -0.05 -0.02 -0.12 0.03 -0.06 -0.43 0.04 -0.23 24 1 0.09 0.03 0.00 -0.17 -0.02 0.02 -0.55 -0.03 0.08 40 41 42 A A A Frequencies -- 1441.4491 1452.6941 1501.8789 Red. masses -- 1.2482 1.4825 1.0746 Frc consts -- 1.5281 1.8433 1.4281 IR Inten -- 0.1604 12.9248 0.2528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.04 0.02 0.00 0.02 0.03 0.02 3 6 -0.01 -0.01 0.01 -0.02 -0.12 0.05 -0.02 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 0.03 0.00 0.01 -0.05 -0.02 5 6 0.03 0.01 0.00 0.02 0.01 -0.01 -0.01 0.02 0.00 6 6 -0.13 -0.06 -0.02 0.02 0.01 0.01 0.00 0.00 0.00 7 1 0.31 0.44 0.16 -0.07 -0.08 -0.06 0.01 0.01 0.02 8 1 0.50 0.20 -0.15 -0.11 -0.04 0.03 0.02 0.01 -0.01 9 1 0.53 0.07 0.18 -0.09 -0.02 -0.05 0.01 0.01 0.01 10 1 -0.05 0.02 0.01 -0.03 -0.02 0.00 0.01 -0.15 0.04 11 1 -0.08 0.02 0.02 -0.06 0.01 0.01 -0.01 -0.07 -0.13 12 1 -0.02 -0.04 0.00 0.00 -0.11 0.02 -0.01 0.45 -0.09 13 1 0.05 -0.02 -0.03 0.33 -0.04 -0.08 0.01 0.18 0.42 14 6 0.00 0.02 -0.01 0.02 0.12 -0.05 -0.03 0.01 0.00 15 1 -0.03 -0.04 0.03 -0.16 -0.24 0.25 0.02 -0.08 0.24 16 1 0.02 -0.05 0.04 0.10 -0.28 0.25 0.03 0.05 -0.23 17 1 -0.02 -0.06 0.00 -0.07 -0.45 -0.01 0.36 -0.07 -0.02 18 8 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 19 1 0.00 -0.02 -0.05 -0.03 -0.14 -0.32 -0.01 0.00 -0.01 20 1 0.00 -0.01 0.00 -0.02 -0.11 0.02 -0.10 -0.33 0.07 21 1 -0.06 0.01 0.00 -0.33 0.07 -0.05 -0.07 -0.13 -0.32 22 1 0.00 0.01 0.00 0.05 0.06 0.05 -0.04 -0.02 -0.03 23 1 0.02 0.00 0.00 0.10 -0.01 0.04 0.01 0.04 0.07 24 1 0.01 -0.01 0.00 0.08 -0.03 -0.01 0.01 0.09 -0.02 43 44 45 A A A Frequencies -- 1516.0006 1517.7162 1525.8532 Red. masses -- 1.0800 1.0613 1.0465 Frc consts -- 1.4624 1.4404 1.4355 IR Inten -- 1.2680 1.1778 2.7925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 2 6 -0.02 -0.03 -0.02 0.00 0.04 0.02 0.00 0.00 0.00 3 6 0.01 -0.03 0.01 0.03 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.04 -0.03 -0.01 -0.02 -0.01 0.00 0.01 0.01 5 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.02 0.03 0.01 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 -0.02 7 1 0.00 0.01 -0.01 0.03 0.03 0.02 -0.14 -0.27 0.06 8 1 0.00 0.02 0.00 0.02 -0.08 0.02 0.02 0.42 -0.12 9 1 0.01 0.00 0.01 0.00 -0.04 -0.06 -0.13 0.27 0.43 10 1 0.00 -0.18 0.05 0.00 0.07 -0.02 -0.05 -0.37 0.11 11 1 0.00 -0.08 -0.16 0.01 0.03 0.06 -0.09 -0.18 -0.32 12 1 0.00 0.42 -0.09 0.04 0.14 -0.03 -0.01 -0.09 0.02 13 1 0.07 0.17 0.40 0.02 0.05 0.13 0.00 -0.04 -0.09 14 6 0.02 0.02 0.01 0.04 -0.01 -0.01 0.00 -0.01 0.00 15 1 -0.16 -0.06 -0.24 0.04 0.16 -0.30 0.05 0.05 0.00 16 1 0.08 -0.19 0.09 -0.09 -0.02 0.41 -0.04 0.04 0.06 17 1 -0.25 0.09 0.01 -0.54 0.03 0.02 -0.05 -0.02 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.03 -0.07 -0.01 0.01 0.02 0.00 0.01 0.01 20 1 0.13 0.33 -0.07 -0.09 -0.34 0.07 -0.02 -0.01 0.00 21 1 0.02 0.14 0.33 0.00 -0.14 -0.33 0.02 0.00 -0.01 22 1 0.07 0.08 -0.06 -0.06 -0.10 0.18 -0.04 -0.09 0.21 23 1 0.06 -0.11 -0.13 -0.13 0.11 0.09 -0.15 0.08 0.02 24 1 -0.08 -0.11 0.04 0.12 0.00 -0.01 0.12 -0.10 0.01 46 47 48 A A A Frequencies -- 1527.1412 1529.5379 1540.2645 Red. masses -- 1.0495 1.0423 1.0611 Frc consts -- 1.4421 1.4367 1.4832 IR Inten -- 3.7840 4.3384 4.2703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.04 0.00 2 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 0.03 0.01 3 6 0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.01 6 6 0.01 -0.01 0.00 0.00 0.02 -0.04 0.01 -0.01 -0.01 7 1 -0.06 -0.07 -0.07 0.07 -0.24 0.65 -0.04 -0.08 -0.01 8 1 -0.06 0.19 -0.04 0.46 -0.22 -0.03 -0.02 0.14 -0.04 9 1 0.01 0.09 0.15 -0.44 0.09 0.08 -0.03 0.07 0.13 10 1 -0.01 -0.07 0.02 -0.02 0.07 -0.04 -0.01 0.22 -0.07 11 1 -0.01 -0.03 -0.06 0.04 0.08 0.10 0.04 0.11 0.20 12 1 -0.01 -0.10 0.02 -0.02 0.03 -0.01 -0.01 -0.01 0.00 13 1 0.00 -0.04 -0.10 0.03 0.01 0.02 0.00 0.00 -0.01 14 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 15 1 -0.14 -0.06 -0.22 0.00 0.00 0.01 -0.22 -0.17 -0.14 16 1 0.07 -0.14 -0.02 0.00 0.00 0.01 0.15 -0.21 -0.22 17 1 -0.14 0.16 0.01 0.00 -0.01 0.00 0.07 0.18 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.03 0.00 -0.01 -0.01 0.01 0.01 0.02 20 1 -0.01 -0.19 0.05 0.01 0.02 0.00 0.00 -0.20 0.04 21 1 -0.06 -0.09 -0.21 -0.01 0.01 0.01 0.02 -0.07 -0.18 22 1 0.05 0.18 -0.53 0.02 0.04 -0.09 0.15 0.10 0.19 23 1 0.35 -0.13 0.04 0.07 -0.03 0.00 -0.07 -0.19 -0.37 24 1 -0.28 0.33 -0.05 -0.05 0.05 -0.01 -0.01 -0.49 0.13 49 50 51 A A A Frequencies -- 1542.5344 1547.3996 2996.2263 Red. masses -- 1.0839 1.0494 1.0667 Frc consts -- 1.5195 1.4805 5.6419 IR Inten -- 5.9450 2.1541 13.6313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 0.02 0.02 0.00 0.00 0.00 2 6 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.02 0.00 3 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.07 0.01 5 6 0.01 -0.06 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.12 -0.15 -0.11 -0.02 -0.01 -0.04 -0.01 0.01 0.01 8 1 -0.10 0.36 -0.09 -0.02 0.05 -0.01 0.00 -0.01 -0.03 9 1 0.01 0.18 0.31 0.03 0.02 0.04 0.00 -0.03 0.02 10 1 -0.03 0.45 -0.14 -0.01 0.00 0.00 0.00 0.00 -0.01 11 1 0.01 0.21 0.40 -0.04 -0.01 0.00 0.00 -0.07 0.04 12 1 0.02 0.19 -0.04 0.02 0.06 -0.01 0.01 0.04 0.33 13 1 0.02 0.08 0.19 0.00 0.02 0.05 0.04 0.79 -0.39 14 6 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 15 1 0.07 0.04 0.07 0.34 0.26 0.22 -0.01 0.01 0.00 16 1 -0.04 0.06 0.06 -0.23 0.34 0.26 0.01 0.00 0.00 17 1 0.00 -0.09 0.00 -0.05 -0.23 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 20 1 0.01 0.13 -0.03 0.03 -0.03 0.02 -0.01 -0.01 -0.10 21 1 -0.01 0.05 0.12 0.03 -0.02 -0.04 -0.06 -0.25 0.13 22 1 -0.07 -0.07 -0.04 0.21 0.24 -0.15 -0.01 0.01 0.00 23 1 0.00 0.10 0.17 0.20 -0.29 -0.32 0.00 0.01 0.00 24 1 0.03 0.20 -0.06 -0.15 -0.25 0.09 0.00 0.00 -0.01 52 53 54 A A A Frequencies -- 3013.4329 3038.9698 3044.5531 Red. masses -- 1.0661 1.0375 1.0923 Frc consts -- 5.7039 5.6454 5.9655 IR Inten -- 51.4982 34.4631 6.7495 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 0.00 0.00 0.00 2 6 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 0.01 -0.08 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 6 6 0.00 0.00 0.00 -0.04 -0.03 -0.01 -0.01 0.00 0.00 7 1 -0.01 0.01 0.01 0.37 -0.27 -0.14 0.06 -0.04 -0.02 8 1 0.00 -0.01 -0.02 0.07 0.14 0.58 0.01 0.02 0.09 9 1 0.00 -0.02 0.01 0.00 0.52 -0.33 0.00 0.06 -0.04 10 1 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.01 -0.03 -0.09 11 1 0.00 -0.04 0.02 0.00 -0.08 0.05 0.00 0.19 -0.11 12 1 0.00 0.01 0.12 -0.01 -0.02 -0.09 0.03 0.14 0.83 13 1 0.01 0.24 -0.12 0.00 0.08 -0.04 -0.01 -0.25 0.11 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 17 1 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.04 0.36 0.00 0.01 0.04 -0.03 -0.05 -0.33 21 1 0.17 0.77 -0.39 0.00 0.00 0.00 0.02 0.11 -0.05 22 1 0.04 -0.05 -0.02 0.01 -0.01 0.00 -0.02 0.02 0.00 23 1 -0.01 -0.03 0.02 0.00 0.01 0.00 -0.01 -0.04 0.03 24 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 3052.0979 3056.7012 3059.3994 Red. masses -- 1.0610 1.0379 1.0875 Frc consts -- 5.8232 5.7137 5.9971 IR Inten -- 24.0277 28.7145 22.2752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.01 0.00 0.01 0.00 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.08 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 5 6 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.11 -0.08 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.02 9 1 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.06 0.12 0.55 0.00 -0.01 -0.03 -0.01 -0.02 -0.06 11 1 -0.03 0.65 -0.41 0.00 0.02 -0.01 0.00 0.07 -0.04 12 1 0.00 -0.01 -0.08 0.00 0.02 0.09 0.01 0.05 0.28 13 1 0.01 0.11 -0.05 0.00 -0.02 0.01 -0.01 -0.11 0.05 14 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 15 1 0.08 -0.07 -0.04 0.04 -0.04 -0.02 -0.11 0.10 0.06 16 1 -0.06 -0.02 -0.02 -0.07 -0.03 -0.02 0.14 0.06 0.04 17 1 0.00 0.01 0.09 0.00 0.00 0.06 -0.02 -0.02 -0.28 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.01 0.07 0.01 0.02 0.13 0.06 0.12 0.78 21 1 0.00 0.01 0.00 -0.01 -0.06 0.03 -0.06 -0.28 0.13 22 1 -0.01 0.01 0.00 0.39 -0.47 -0.12 -0.05 0.06 0.02 23 1 0.00 -0.01 0.01 0.16 0.46 -0.31 0.00 0.00 0.00 24 1 0.00 0.00 -0.02 0.02 0.11 0.47 -0.01 -0.04 -0.16 58 59 60 A A A Frequencies -- 3066.3012 3084.0586 3108.4688 Red. masses -- 1.0438 1.1010 1.1035 Frc consts -- 5.7824 6.1699 6.2824 IR Inten -- 24.5705 2.2382 68.6442 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 5 6 0.00 0.01 0.01 -0.01 0.02 -0.07 0.01 -0.02 0.05 6 6 0.00 0.00 0.00 0.00 -0.02 0.06 0.02 -0.04 0.06 7 1 -0.02 0.02 0.01 0.02 -0.02 0.01 -0.18 0.12 0.08 8 1 0.00 0.01 0.03 -0.05 -0.11 -0.44 -0.05 -0.12 -0.42 9 1 0.00 -0.01 0.00 0.00 0.38 -0.23 0.01 0.52 -0.32 10 1 -0.02 -0.05 -0.18 0.06 0.15 0.59 -0.05 -0.11 -0.42 11 1 0.00 -0.03 0.02 0.01 -0.34 0.20 -0.01 0.34 -0.20 12 1 0.01 0.02 0.12 0.01 0.03 0.18 0.00 -0.02 -0.12 13 1 0.00 -0.02 0.01 0.00 -0.08 0.04 0.00 0.07 -0.03 14 6 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.33 -0.28 -0.15 0.02 -0.01 -0.01 0.02 -0.02 -0.01 16 1 -0.40 -0.16 -0.12 -0.05 -0.02 -0.02 0.04 0.02 0.01 17 1 0.04 0.05 0.65 0.00 0.00 0.07 0.00 0.00 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.04 0.27 0.00 0.01 0.05 0.00 0.00 -0.02 21 1 -0.01 -0.06 0.02 0.00 -0.02 0.01 0.00 0.01 0.00 22 1 -0.07 0.09 0.02 -0.01 0.01 0.00 0.02 -0.02 -0.01 23 1 -0.01 -0.04 0.02 0.00 0.01 -0.01 -0.01 -0.03 0.02 24 1 -0.01 -0.03 -0.13 0.00 0.00 -0.02 0.00 0.00 0.02 61 62 63 A A A Frequencies -- 3110.3666 3117.5701 3133.4409 Red. masses -- 1.1012 1.1021 1.1022 Frc consts -- 6.2771 6.3108 6.3762 IR Inten -- 45.1368 41.3729 32.8914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.09 0.01 0.02 0.00 -0.09 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.65 -0.46 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.07 -0.10 -0.45 0.00 0.00 -0.01 0.00 0.00 0.01 9 1 -0.01 -0.16 0.12 0.00 0.02 -0.01 0.00 -0.01 0.00 10 1 -0.02 -0.05 -0.21 0.00 0.00 -0.02 0.00 0.00 0.01 11 1 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 12 1 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.02 13 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 15 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.01 -0.02 -0.01 16 1 0.01 0.00 0.00 -0.09 -0.04 -0.03 0.12 0.05 0.03 17 1 0.00 0.00 0.01 0.00 -0.01 -0.09 0.00 0.01 0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 0.12 21 1 0.00 0.00 0.00 0.02 0.08 -0.04 -0.01 -0.05 0.02 22 1 0.00 0.00 0.00 -0.46 0.53 0.14 -0.17 0.20 0.03 23 1 0.00 0.00 0.00 0.19 0.52 -0.36 -0.12 -0.35 0.22 24 1 0.00 0.00 0.00 0.01 0.02 0.15 0.05 0.20 0.80 64 65 66 A A A Frequencies -- 3136.3785 3146.0825 3718.0501 Red. masses -- 1.1003 1.1021 1.0658 Frc consts -- 6.3769 6.4268 8.6806 IR Inten -- 21.8115 26.3734 4.3046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 11 1 0.00 0.04 -0.03 0.00 -0.05 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.05 -0.08 -0.09 0.01 0.00 0.00 0.00 0.00 15 1 -0.42 0.36 0.18 0.45 -0.40 -0.21 0.00 0.00 0.00 16 1 0.39 0.15 0.09 0.66 0.28 0.19 0.00 0.00 0.00 17 1 0.04 0.04 0.67 -0.01 0.01 0.05 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.88 0.46 20 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 1 -0.01 0.01 0.01 -0.02 0.02 0.01 0.00 0.00 0.00 23 1 0.03 0.10 -0.07 0.04 0.11 -0.07 0.00 0.00 0.00 24 1 0.00 -0.02 -0.07 0.00 -0.02 -0.08 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 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 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 116.12012 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 457.956231 1828.000697 1881.801864 X 0.999992 0.000558 -0.003969 Y -0.001143 0.988815 -0.149141 Z 0.003841 0.149144 0.988808 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18913 0.04738 0.04603 Rotational constants (GHZ): 3.94086 0.98728 0.95905 Zero-point vibrational energy 584027.0 (Joules/Mol) 139.58580 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.18 138.59 163.51 211.87 298.38 (Kelvin) 340.02 364.42 419.95 458.55 470.56 514.67 533.04 600.18 655.25 859.82 1086.65 1090.03 1143.70 1248.13 1285.92 1346.95 1375.22 1447.30 1459.59 1516.17 1545.45 1595.76 1610.10 1681.33 1721.74 1770.13 1839.70 1882.21 1912.48 1937.84 1998.36 2026.26 2039.84 2066.67 2073.92 2090.10 2160.87 2181.18 2183.65 2195.36 2197.21 2200.66 2216.09 2219.36 2226.36 4310.90 4335.65 4372.39 4380.43 4391.28 4397.91 4401.79 4411.72 4437.27 4472.39 4475.12 4485.48 4508.32 4512.54 4526.51 5349.44 Zero-point correction= 0.222444 (Hartree/Particle) Thermal correction to Energy= 0.233127 Thermal correction to Enthalpy= 0.234072 Thermal correction to Gibbs Free Energy= 0.187290 Sum of electronic and zero-point Energies= -351.386629 Sum of electronic and thermal Energies= -351.375946 Sum of electronic and thermal Enthalpies= -351.375002 Sum of electronic and thermal Free Energies= -351.421783 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 146.290 39.273 98.460 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.164 Rotational 0.889 2.981 28.845 Vibrational 144.512 33.312 29.451 Vibration 1 0.600 1.963 3.907 Vibration 2 0.603 1.952 3.527 Vibration 3 0.607 1.938 3.206 Vibration 4 0.617 1.906 2.707 Vibration 5 0.641 1.829 2.067 Vibration 6 0.655 1.785 1.830 Vibration 7 0.664 1.757 1.708 Vibration 8 0.687 1.689 1.463 Vibration 9 0.705 1.638 1.317 Vibration 10 0.711 1.621 1.275 Vibration 11 0.733 1.559 1.132 Vibration 12 0.742 1.533 1.078 Vibration 13 0.780 1.433 0.902 Vibration 14 0.814 1.349 0.780 Vibration 15 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.712280D-86 -86.147349 -198.361602 Total V=0 0.147785D+17 16.169630 37.231948 Vib (Bot) 0.322330D-99 -99.491699 -229.088103 Vib (Bot) 1 0.259534D+01 0.414195 0.953719 Vib (Bot) 2 0.213203D+01 0.328793 0.757074 Vib (Bot) 3 0.180075D+01 0.255453 0.588203 Vib (Bot) 4 0.137807D+01 0.139272 0.320685 Vib (Bot) 5 0.958727D+00 -0.018305 -0.042149 Vib (Bot) 6 0.831072D+00 -0.080361 -0.185039 Vib (Bot) 7 0.769361D+00 -0.113870 -0.262194 Vib (Bot) 8 0.654497D+00 -0.184092 -0.423888 Vib (Bot) 9 0.590284D+00 -0.228939 -0.527152 Vib (Bot) 10 0.572328D+00 -0.242355 -0.558044 Vib (Bot) 11 0.513175D+00 -0.289735 -0.667139 Vib (Bot) 12 0.491249D+00 -0.308698 -0.710804 Vib (Bot) 13 0.421845D+00 -0.374847 -0.863118 Vib (Bot) 14 0.374886D+00 -0.426100 -0.981132 Vib (Bot) 15 0.250477D+00 -0.601232 -1.384388 Vib (V=0) 0.668774D+03 2.825280 6.505447 Vib (V=0) 1 0.314307D+01 0.497354 1.145200 Vib (V=0) 2 0.268987D+01 0.429732 0.989494 Vib (V=0) 3 0.236888D+01 0.374542 0.862416 Vib (V=0) 4 0.196597D+01 0.293578 0.675988 Vib (V=0) 5 0.158128D+01 0.199008 0.458232 Vib (V=0) 6 0.146989D+01 0.167284 0.385186 Vib (V=0) 7 0.141756D+01 0.151542 0.348937 Vib (V=0) 8 0.132363D+01 0.121767 0.280378 Vib (V=0) 9 0.127359D+01 0.105028 0.241836 Vib (V=0) 10 0.125997D+01 0.100361 0.231090 Vib (V=0) 11 0.121648D+01 0.085106 0.195964 Vib (V=0) 12 0.120095D+01 0.079524 0.183110 Vib (V=0) 13 0.115418D+01 0.062274 0.143391 Vib (V=0) 14 0.112493D+01 0.051126 0.117722 Vib (V=0) 15 0.105923D+01 0.024990 0.057543 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.491832D+08 7.691816 17.711062 Rotational 0.449297D+06 5.652534 13.015439 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006960 -0.000001540 0.000000556 2 6 -0.000043702 -0.000007822 -0.000010507 3 6 0.000035230 -0.000014748 -0.000026356 4 6 0.000003007 0.000000636 0.000032133 5 6 0.000007533 -0.000005461 0.000009110 6 6 0.000005371 0.000002245 -0.000024364 7 1 0.000010306 0.000003166 -0.000003162 8 1 0.000000558 -0.000004552 0.000003494 9 1 0.000010326 -0.000001572 -0.000004262 10 1 0.000001395 0.000003374 -0.000007949 11 1 -0.000010036 0.000006423 0.000004103 12 1 -0.000003403 -0.000010267 0.000000013 13 1 0.000008942 -0.000001842 -0.000007012 14 6 -0.000004545 -0.000014477 -0.000006408 15 1 -0.000002314 0.000005833 0.000003986 16 1 -0.000013079 0.000007011 -0.000001705 17 1 -0.000015664 -0.000007868 0.000010375 18 8 0.000023235 0.000093868 -0.000001770 19 1 -0.000013483 -0.000030199 0.000015526 20 1 0.000001740 -0.000017076 0.000001543 21 1 0.000000725 -0.000005696 0.000001297 22 1 -0.000003927 -0.000006545 0.000001542 23 1 -0.000005899 0.000001406 0.000003842 24 1 0.000000724 0.000005702 0.000005974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093868 RMS 0.000016271 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055110 RMS 0.000009894 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 --- 0.00183 0.00204 0.00209 0.00261 0.00344 Eigenvalues --- 0.00449 0.00456 0.03421 0.03628 0.03849 Eigenvalues --- 0.03990 0.04035 0.04106 0.04320 0.04641 Eigenvalues --- 0.04740 0.04758 0.04785 0.04823 0.04846 Eigenvalues --- 0.06873 0.07016 0.07467 0.07601 0.07835 Eigenvalues --- 0.09961 0.10897 0.12461 0.12611 0.12689 Eigenvalues --- 0.12728 0.13742 0.13810 0.14251 0.14962 Eigenvalues --- 0.16149 0.16269 0.16448 0.17972 0.19226 Eigenvalues --- 0.19690 0.21704 0.22604 0.26714 0.27291 Eigenvalues --- 0.28403 0.29081 0.30625 0.31427 0.32020 Eigenvalues --- 0.32340 0.33059 0.33156 0.33361 0.33441 Eigenvalues --- 0.33617 0.33827 0.34012 0.34094 0.34160 Eigenvalues --- 0.34552 0.34596 0.34948 0.35227 0.35776 Eigenvalues --- 0.49811 Angle between quadratic step and forces= 71.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029900 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89545 -0.00001 0.00000 -0.00002 -0.00002 2.89544 R2 2.07068 0.00000 0.00000 0.00001 0.00001 2.07069 R3 2.06956 0.00000 0.00000 0.00000 0.00000 2.06956 R4 2.06837 -0.00001 0.00000 -0.00002 -0.00002 2.06836 R5 2.92642 0.00003 0.00000 0.00014 0.00014 2.92657 R6 2.07604 -0.00001 0.00000 -0.00003 -0.00003 2.07601 R7 2.08095 0.00000 0.00000 -0.00001 -0.00001 2.08094 R8 2.92537 0.00002 0.00000 0.00010 0.00010 2.92547 R9 2.89398 -0.00003 0.00000 -0.00008 -0.00008 2.89390 R10 2.72360 -0.00006 0.00000 -0.00017 -0.00017 2.72343 R11 2.89941 -0.00001 0.00000 -0.00001 -0.00001 2.89939 R12 2.07783 0.00000 0.00000 -0.00002 -0.00002 2.07782 R13 2.08309 -0.00001 0.00000 -0.00002 -0.00002 2.08307 R14 2.89622 -0.00002 0.00000 -0.00008 -0.00008 2.89614 R15 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R16 2.07359 0.00000 0.00000 -0.00001 -0.00001 2.07358 R17 2.07119 0.00000 0.00000 0.00002 0.00002 2.07120 R18 2.07353 0.00000 0.00000 0.00001 0.00001 2.07354 R19 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 R20 2.06604 0.00001 0.00000 0.00001 0.00001 2.06605 R21 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R22 2.07067 -0.00001 0.00000 -0.00001 -0.00001 2.07066 R23 1.83570 0.00004 0.00000 0.00009 0.00009 1.83579 A1 1.93045 0.00000 0.00000 0.00004 0.00004 1.93049 A2 1.95429 0.00000 0.00000 -0.00001 -0.00001 1.95428 A3 1.93044 -0.00001 0.00000 -0.00006 -0.00006 1.93038 A4 1.87418 0.00000 0.00000 0.00000 0.00000 1.87418 A5 1.89057 0.00000 0.00000 0.00002 0.00002 1.89059 A6 1.88153 0.00000 0.00000 0.00001 0.00001 1.88154 A7 2.01346 -0.00002 0.00000 -0.00011 -0.00011 2.01335 A8 1.92014 0.00001 0.00000 0.00003 0.00003 1.92017 A9 1.90115 0.00001 0.00000 0.00007 0.00007 1.90122 A10 1.89917 0.00000 0.00000 -0.00004 -0.00004 1.89913 A11 1.87689 0.00001 0.00000 0.00004 0.00004 1.87693 A12 1.84521 0.00000 0.00000 0.00001 0.00001 1.84522 A13 1.89961 0.00001 0.00000 0.00006 0.00006 1.89967 A14 1.94963 -0.00001 0.00000 0.00000 0.00000 1.94964 A15 1.91379 0.00001 0.00000 0.00008 0.00008 1.91387 A16 1.95324 0.00001 0.00000 0.00002 0.00002 1.95326 A17 1.91538 -0.00001 0.00000 -0.00007 -0.00007 1.91531 A18 1.83115 -0.00001 0.00000 -0.00010 -0.00010 1.83105 A19 2.02263 -0.00003 0.00000 -0.00017 -0.00017 2.02246 A20 1.90067 0.00001 0.00000 0.00006 0.00006 1.90072 A21 1.87757 0.00000 0.00000 -0.00006 -0.00006 1.87752 A22 1.91513 0.00001 0.00000 0.00010 0.00010 1.91523 A23 1.89572 0.00001 0.00000 0.00005 0.00005 1.89577 A24 1.84346 0.00000 0.00000 0.00003 0.00003 1.84349 A25 1.96470 0.00001 0.00000 0.00010 0.00010 1.96481 A26 1.89906 -0.00001 0.00000 -0.00008 -0.00008 1.89898 A27 1.91831 -0.00001 0.00000 -0.00007 -0.00007 1.91824 A28 1.92039 0.00000 0.00000 0.00002 0.00002 1.92041 A29 1.90280 -0.00001 0.00000 -0.00004 -0.00004 1.90276 A30 1.85543 0.00001 0.00000 0.00006 0.00006 1.85548 A31 1.94247 0.00000 0.00000 -0.00002 -0.00002 1.94245 A32 1.94365 0.00000 0.00000 0.00004 0.00004 1.94369 A33 1.94279 0.00000 0.00000 0.00002 0.00002 1.94281 A34 1.87839 0.00000 0.00000 -0.00001 -0.00001 1.87838 A35 1.87842 0.00000 0.00000 0.00000 0.00000 1.87842 A36 1.87483 0.00000 0.00000 -0.00002 -0.00002 1.87481 A37 1.93174 0.00000 0.00000 -0.00006 -0.00006 1.93168 A38 1.93031 0.00000 0.00000 0.00002 0.00002 1.93033 A39 1.93273 -0.00002 0.00000 -0.00008 -0.00008 1.93265 A40 1.87680 0.00001 0.00000 0.00005 0.00005 1.87685 A41 1.89519 0.00001 0.00000 0.00004 0.00004 1.89523 A42 1.89559 0.00001 0.00000 0.00003 0.00003 1.89563 A43 1.87049 -0.00001 0.00000 0.00002 0.00002 1.87052 D1 2.99093 0.00000 0.00000 -0.00009 -0.00009 2.99084 D2 -1.13606 0.00000 0.00000 -0.00020 -0.00020 -1.13626 D3 0.87902 0.00000 0.00000 -0.00012 -0.00012 0.87889 D4 -1.20261 0.00000 0.00000 -0.00007 -0.00007 -1.20268 D5 0.95359 0.00000 0.00000 -0.00018 -0.00018 0.95341 D6 2.96866 0.00000 0.00000 -0.00011 -0.00011 2.96856 D7 0.89634 0.00000 0.00000 -0.00011 -0.00011 0.89624 D8 3.05254 0.00000 0.00000 -0.00021 -0.00021 3.05233 D9 -1.21557 0.00000 0.00000 -0.00014 -0.00014 -1.21571 D10 -3.07452 0.00000 0.00000 -0.00008 -0.00008 -3.07460 D11 1.04321 -0.00001 0.00000 -0.00016 -0.00016 1.04305 D12 -0.97914 0.00000 0.00000 -0.00008 -0.00008 -0.97922 D13 1.04145 0.00000 0.00000 -0.00002 -0.00002 1.04143 D14 -1.12401 0.00000 0.00000 -0.00009 -0.00009 -1.12410 D15 3.13683 0.00000 0.00000 -0.00002 -0.00002 3.13681 D16 -0.94950 0.00000 0.00000 -0.00003 -0.00003 -0.94954 D17 -3.11496 -0.00001 0.00000 -0.00011 -0.00011 -3.11507 D18 1.14588 0.00000 0.00000 -0.00003 -0.00003 1.14584 D19 3.08610 0.00000 0.00000 0.00005 0.00005 3.08615 D20 -1.02855 0.00000 0.00000 0.00010 0.00010 -1.02845 D21 0.96146 0.00000 0.00000 0.00013 0.00013 0.96160 D22 -1.03377 0.00000 0.00000 0.00011 0.00011 -1.03365 D23 1.13476 0.00000 0.00000 0.00017 0.00017 1.13493 D24 3.12478 0.00001 0.00000 0.00020 0.00020 3.12498 D25 0.99171 -0.00001 0.00000 -0.00004 -0.00004 0.99166 D26 -3.12295 -0.00001 0.00000 0.00001 0.00001 -3.12294 D27 -1.13293 -0.00001 0.00000 0.00004 0.00004 -1.13289 D28 -3.10265 0.00000 0.00000 0.00046 0.00046 -3.10220 D29 -1.02451 0.00000 0.00000 0.00050 0.00050 -1.02401 D30 1.07779 0.00000 0.00000 0.00050 0.00050 1.07829 D31 1.04552 -0.00001 0.00000 0.00036 0.00036 1.04588 D32 3.12367 0.00000 0.00000 0.00040 0.00040 3.12407 D33 -1.05722 -0.00001 0.00000 0.00040 0.00040 -1.05681 D34 -1.03046 0.00001 0.00000 0.00049 0.00049 -1.02997 D35 1.04769 0.00001 0.00000 0.00053 0.00053 1.04822 D36 -3.13320 0.00001 0.00000 0.00053 0.00053 -3.13267 D37 -1.04463 -0.00001 0.00000 -0.00011 -0.00011 -1.04473 D38 1.04111 0.00000 0.00000 -0.00002 -0.00002 1.04108 D39 -3.14081 0.00000 0.00000 -0.00009 -0.00009 -3.14090 D40 -3.00363 0.00000 0.00000 0.00031 0.00031 -3.00333 D41 -0.87022 0.00000 0.00000 0.00035 0.00035 -0.86987 D42 1.15492 0.00000 0.00000 0.00034 0.00034 1.15525 D43 1.11853 0.00000 0.00000 0.00027 0.00027 1.11880 D44 -3.03124 0.00000 0.00000 0.00032 0.00032 -3.03092 D45 -1.00611 0.00000 0.00000 0.00031 0.00031 -1.00580 D46 -0.88868 0.00000 0.00000 0.00016 0.00016 -0.88853 D47 1.24473 0.00000 0.00000 0.00020 0.00020 1.24493 D48 -3.01332 0.00000 0.00000 0.00019 0.00019 -3.01313 D49 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D50 -1.04163 0.00000 0.00000 0.00000 0.00000 -1.04163 D51 1.05008 0.00000 0.00000 0.00001 0.00001 1.05010 D52 1.02422 0.00000 0.00000 0.00001 0.00001 1.02424 D53 3.12023 0.00000 0.00000 0.00001 0.00001 3.12024 D54 -1.07125 0.00000 0.00000 0.00003 0.00003 -1.07122 D55 -1.00422 0.00000 0.00000 -0.00004 -0.00004 -1.00426 D56 1.09179 0.00000 0.00000 -0.00005 -0.00005 1.09174 D57 -3.09969 0.00000 0.00000 -0.00003 -0.00003 -3.09972 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000965 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-3.074277D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 -DE/DX = 0.0 ! ! R2 R(1,22) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5486 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0986 -DE/DX = 0.0 ! ! R7 R(2,21) 1.1012 -DE/DX = 0.0 ! ! R8 R(3,4) 1.548 -DE/DX = 0.0 ! ! R9 R(3,14) 1.5314 -DE/DX = 0.0 ! ! R10 R(3,18) 1.4413 -DE/DX = -0.0001 ! ! R11 R(4,5) 1.5343 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0995 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1023 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5326 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0965 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0973 -DE/DX = 0.0 ! ! R17 R(6,7) 1.096 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0973 -DE/DX = 0.0 ! ! R19 R(6,9) 1.0973 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0958 -DE/DX = 0.0 ! ! R23 R(18,19) 0.9714 -DE/DX = 0.0 ! ! A1 A(2,1,22) 110.6066 -DE/DX = 0.0 ! ! A2 A(2,1,23) 111.9725 -DE/DX = 0.0 ! ! A3 A(2,1,24) 110.6059 -DE/DX = 0.0 ! ! A4 A(22,1,23) 107.3829 -DE/DX = 0.0 ! ! A5 A(22,1,24) 108.3217 -DE/DX = 0.0 ! ! A6 A(23,1,24) 107.8034 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3629 -DE/DX = 0.0 ! ! A8 A(1,2,20) 110.016 -DE/DX = 0.0 ! ! A9 A(1,2,21) 108.9276 -DE/DX = 0.0 ! ! A10 A(3,2,20) 108.8142 -DE/DX = 0.0 ! ! A11 A(3,2,21) 107.5378 -DE/DX = 0.0 ! ! A12 A(20,2,21) 105.7227 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.8397 -DE/DX = 0.0 ! ! A14 A(2,3,14) 111.7057 -DE/DX = 0.0 ! ! A15 A(2,3,18) 109.6523 -DE/DX = 0.0 ! ! A16 A(4,3,14) 111.9125 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.7432 -DE/DX = 0.0 ! ! A18 A(14,3,18) 104.9174 -DE/DX = 0.0 ! ! A19 A(3,4,5) 115.888 -DE/DX = 0.0 ! ! A20 A(3,4,12) 108.9003 -DE/DX = 0.0 ! ! A21 A(3,4,13) 107.5771 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.7288 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.6166 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.6228 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.5693 -DE/DX = 0.0 ! ! A26 A(4,5,10) 108.8081 -DE/DX = 0.0 ! ! A27 A(4,5,11) 109.9109 -DE/DX = 0.0 ! ! A28 A(6,5,10) 110.0301 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.0226 -DE/DX = 0.0 ! ! A30 A(10,5,11) 106.3082 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.2956 -DE/DX = 0.0 ! ! A32 A(5,6,8) 111.3628 -DE/DX = 0.0 ! ! A33 A(5,6,9) 111.3139 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.6237 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.6257 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.42 -DE/DX = 0.0 ! ! A37 A(3,14,15) 110.6806 -DE/DX = 0.0 ! ! A38 A(3,14,16) 110.5986 -DE/DX = 0.0 ! ! A39 A(3,14,17) 110.7375 -DE/DX = 0.0 ! ! A40 A(15,14,16) 107.5326 -DE/DX = 0.0 ! ! A41 A(15,14,17) 108.5863 -DE/DX = 0.0 ! ! A42 A(16,14,17) 108.6095 -DE/DX = 0.0 ! ! A43 A(3,18,19) 107.1714 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) 171.3678 -DE/DX = 0.0 ! ! D2 D(22,1,2,20) -65.0913 -DE/DX = 0.0 ! ! D3 D(22,1,2,21) 50.3639 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) -68.9042 -DE/DX = 0.0 ! ! D5 D(23,1,2,20) 54.6366 -DE/DX = 0.0 ! ! D6 D(23,1,2,21) 170.0919 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) 51.3566 -DE/DX = 0.0 ! ! D8 D(24,1,2,20) 174.8974 -DE/DX = 0.0 ! ! D9 D(24,1,2,21) -69.6473 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.157 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) 59.7715 -DE/DX = 0.0 ! ! D12 D(1,2,3,18) -56.1007 -DE/DX = 0.0 ! ! D13 D(20,2,3,4) 59.6707 -DE/DX = 0.0 ! ! D14 D(20,2,3,14) -64.4008 -DE/DX = 0.0 ! ! D15 D(20,2,3,18) 179.7271 -DE/DX = 0.0 ! ! D16 D(21,2,3,4) -54.4025 -DE/DX = 0.0 ! ! D17 D(21,2,3,14) -178.474 -DE/DX = 0.0 ! ! D18 D(21,2,3,18) 65.6538 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 176.8207 -DE/DX = 0.0 ! ! D20 D(2,3,4,12) -58.9318 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 55.0878 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) -59.2304 -DE/DX = 0.0 ! ! D23 D(14,3,4,12) 65.0171 -DE/DX = 0.0 ! ! D24 D(14,3,4,13) 179.0367 -DE/DX = 0.0 ! ! D25 D(18,3,4,5) 56.8206 -DE/DX = 0.0 ! ! D26 D(18,3,4,12) -178.9318 -DE/DX = 0.0 ! ! D27 D(18,3,4,13) -64.9122 -DE/DX = 0.0 ! ! D28 D(2,3,14,15) -177.7689 -DE/DX = 0.0 ! ! D29 D(2,3,14,16) -58.6999 -DE/DX = 0.0 ! ! D30 D(2,3,14,17) 61.7531 -DE/DX = 0.0 ! ! D31 D(4,3,14,15) 59.904 -DE/DX = 0.0 ! ! D32 D(4,3,14,16) 178.973 -DE/DX = 0.0 ! ! D33 D(4,3,14,17) -60.574 -DE/DX = 0.0 ! ! D34 D(18,3,14,15) -59.0411 -DE/DX = 0.0 ! ! D35 D(18,3,14,16) 60.0279 -DE/DX = 0.0 ! ! D36 D(18,3,14,17) -179.5191 -DE/DX = 0.0 ! ! D37 D(2,3,18,19) -59.8527 -DE/DX = 0.0 ! ! D38 D(4,3,18,19) 59.651 -DE/DX = 0.0 ! ! D39 D(14,3,18,19) -179.9552 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -172.0954 -DE/DX = 0.0 ! ! D41 D(3,4,5,10) -49.8598 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) 66.1718 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 64.0871 -DE/DX = 0.0 ! ! D44 D(12,4,5,10) -173.6773 -DE/DX = 0.0 ! ! D45 D(12,4,5,11) -57.6458 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) -50.9179 -DE/DX = 0.0 ! ! D47 D(13,4,5,10) 71.3177 -DE/DX = 0.0 ! ! D48 D(13,4,5,11) -172.6507 -DE/DX = 0.0 ! ! D49 D(4,5,6,7) -179.7732 -DE/DX = 0.0 ! ! D50 D(4,5,6,8) -59.6809 -DE/DX = 0.0 ! ! D51 D(4,5,6,9) 60.1652 -DE/DX = 0.0 ! ! D52 D(10,5,6,7) 58.6836 -DE/DX = 0.0 ! ! D53 D(10,5,6,8) 178.7759 -DE/DX = 0.0 ! ! D54 D(10,5,6,9) -61.378 -DE/DX = 0.0 ! ! D55 D(11,5,6,7) -57.5375 -DE/DX = 0.0 ! ! D56 D(11,5,6,8) 62.5547 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 10 16:38:54 2019.