Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10038973/Gau-79955.inp" -scrdir="/home/scan-user-1/run/10038973/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 79956. 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: ES64L-G09RevD.01 24-Apr-2013 19-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.363211.cx1/rwf ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.72245 -1.15207 -0.28328 C 0.42769 0.77934 -0.80262 H 0.4048 1.23376 -1.81082 C 0.42769 -0.77934 -0.80262 H 0.4048 -1.23376 -1.81082 O 1.72245 1.15207 -0.28328 C 2.3254 0. 0.33506 H 2.10698 0. 1.41226 H 3.38832 0. 0.05857 C -0.60032 0.67069 1.46971 H -0.52216 1.30958 2.33468 C -0.72392 1.30238 0.09896 H -0.70693 2.40844 0.14463 C -0.60032 -0.67069 1.46971 H -0.52216 -1.30958 2.33468 C -0.72391 -1.30238 0.09896 H -0.70693 -2.40844 0.14463 C -2.04028 0.77326 -0.53635 H -2.15659 1.1654 -1.56043 H -2.90163 1.15586 0.03941 C -2.04028 -0.77326 -0.53635 H -2.15659 -1.1654 -1.56043 H -2.90163 -1.15586 0.03941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.444 estimate D2E/DX2 ! ! R2 R(1,7) 1.4399 estimate D2E/DX2 ! ! R3 R(2,3) 1.1061 estimate D2E/DX2 ! ! R4 R(2,4) 1.5587 estimate D2E/DX2 ! ! R5 R(2,6) 1.444 estimate D2E/DX2 ! ! R6 R(2,12) 1.5533 estimate D2E/DX2 ! ! R7 R(4,5) 1.1061 estimate D2E/DX2 ! ! R8 R(4,16) 1.5533 estimate D2E/DX2 ! ! R9 R(6,7) 1.4399 estimate D2E/DX2 ! ! R10 R(7,8) 1.0991 estimate D2E/DX2 ! ! R11 R(7,9) 1.0983 estimate D2E/DX2 ! ! R12 R(10,11) 1.0782 estimate D2E/DX2 ! ! R13 R(10,12) 1.5143 estimate D2E/DX2 ! ! R14 R(10,14) 1.3414 estimate D2E/DX2 ! ! R15 R(12,13) 1.1071 estimate D2E/DX2 ! ! R16 R(12,18) 1.5545 estimate D2E/DX2 ! ! R17 R(14,15) 1.0782 estimate D2E/DX2 ! ! R18 R(14,16) 1.5143 estimate D2E/DX2 ! ! R19 R(16,17) 1.1071 estimate D2E/DX2 ! ! R20 R(16,21) 1.5545 estimate D2E/DX2 ! ! R21 R(18,19) 1.1027 estimate D2E/DX2 ! ! R22 R(18,20) 1.1044 estimate D2E/DX2 ! ! R23 R(18,21) 1.5465 estimate D2E/DX2 ! ! R24 R(21,22) 1.1027 estimate D2E/DX2 ! ! R25 R(21,23) 1.1044 estimate D2E/DX2 ! ! A1 A(4,1,7) 108.8688 estimate D2E/DX2 ! ! A2 A(3,2,4) 114.2569 estimate D2E/DX2 ! ! A3 A(3,2,6) 103.9057 estimate D2E/DX2 ! ! A4 A(3,2,12) 112.0478 estimate D2E/DX2 ! ! A5 A(4,2,6) 104.9594 estimate D2E/DX2 ! ! A6 A(4,2,12) 109.6782 estimate D2E/DX2 ! ! A7 A(6,2,12) 111.6612 estimate D2E/DX2 ! ! A8 A(1,4,2) 104.9594 estimate D2E/DX2 ! ! A9 A(1,4,5) 103.9057 estimate D2E/DX2 ! ! A10 A(1,4,16) 111.6612 estimate D2E/DX2 ! ! A11 A(2,4,5) 114.2569 estimate D2E/DX2 ! ! A12 A(2,4,16) 109.6782 estimate D2E/DX2 ! ! A13 A(5,4,16) 112.0479 estimate D2E/DX2 ! ! A14 A(2,6,7) 108.8688 estimate D2E/DX2 ! ! A15 A(1,7,6) 106.2859 estimate D2E/DX2 ! ! A16 A(1,7,8) 109.7345 estimate D2E/DX2 ! ! A17 A(1,7,9) 107.2873 estimate D2E/DX2 ! ! A18 A(6,7,8) 109.7345 estimate D2E/DX2 ! ! A19 A(6,7,9) 107.2873 estimate D2E/DX2 ! ! A20 A(8,7,9) 116.0433 estimate D2E/DX2 ! ! A21 A(11,10,12) 119.0067 estimate D2E/DX2 ! ! A22 A(11,10,14) 126.3393 estimate D2E/DX2 ! ! A23 A(12,10,14) 114.6539 estimate D2E/DX2 ! ! A24 A(2,12,10) 108.9308 estimate D2E/DX2 ! ! A25 A(2,12,13) 110.4248 estimate D2E/DX2 ! ! A26 A(2,12,18) 106.0216 estimate D2E/DX2 ! ! A27 A(10,12,13) 112.2189 estimate D2E/DX2 ! ! A28 A(10,12,18) 107.2818 estimate D2E/DX2 ! ! A29 A(13,12,18) 111.7093 estimate D2E/DX2 ! ! A30 A(10,14,15) 126.3393 estimate D2E/DX2 ! ! A31 A(10,14,16) 114.6539 estimate D2E/DX2 ! ! A32 A(15,14,16) 119.0067 estimate D2E/DX2 ! ! A33 A(4,16,14) 108.9308 estimate D2E/DX2 ! ! A34 A(4,16,17) 110.4249 estimate D2E/DX2 ! ! A35 A(4,16,21) 106.0216 estimate D2E/DX2 ! ! A36 A(14,16,17) 112.2189 estimate D2E/DX2 ! ! A37 A(14,16,21) 107.2818 estimate D2E/DX2 ! ! A38 A(17,16,21) 111.7092 estimate D2E/DX2 ! ! A39 A(12,18,19) 110.354 estimate D2E/DX2 ! ! A40 A(12,18,20) 109.236 estimate D2E/DX2 ! ! A41 A(12,18,21) 109.9 estimate D2E/DX2 ! ! A42 A(19,18,20) 106.1817 estimate D2E/DX2 ! ! A43 A(19,18,21) 110.8302 estimate D2E/DX2 ! ! A44 A(20,18,21) 110.268 estimate D2E/DX2 ! ! A45 A(16,21,18) 109.9 estimate D2E/DX2 ! ! A46 A(16,21,22) 110.3541 estimate D2E/DX2 ! ! A47 A(16,21,23) 109.2361 estimate D2E/DX2 ! ! A48 A(18,21,22) 110.8302 estimate D2E/DX2 ! ! A49 A(18,21,23) 110.2681 estimate D2E/DX2 ! ! A50 A(22,21,23) 106.1817 estimate D2E/DX2 ! ! D1 D(7,1,4,2) 14.8605 estimate D2E/DX2 ! ! D2 D(7,1,4,5) 135.1407 estimate D2E/DX2 ! ! D3 D(7,1,4,16) -103.9001 estimate D2E/DX2 ! ! D4 D(4,1,7,6) -24.3986 estimate D2E/DX2 ! ! D5 D(4,1,7,8) 94.191 estimate D2E/DX2 ! ! D6 D(4,1,7,9) -138.9277 estimate D2E/DX2 ! ! D7 D(3,2,4,1) 113.1563 estimate D2E/DX2 ! ! D8 D(3,2,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(3,2,4,16) -126.7566 estimate D2E/DX2 ! ! D10 D(6,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(6,2,4,5) -113.1563 estimate D2E/DX2 ! ! D12 D(6,2,4,16) 120.0871 estimate D2E/DX2 ! ! D13 D(12,2,4,1) -120.0871 estimate D2E/DX2 ! ! D14 D(12,2,4,5) 126.7566 estimate D2E/DX2 ! ! D15 D(12,2,4,16) -0.0001 estimate D2E/DX2 ! ! D16 D(3,2,6,7) -135.1407 estimate D2E/DX2 ! ! D17 D(4,2,6,7) -14.8605 estimate D2E/DX2 ! ! D18 D(12,2,6,7) 103.9001 estimate D2E/DX2 ! ! D19 D(3,2,12,10) -178.2344 estimate D2E/DX2 ! ! D20 D(3,2,12,13) -54.5714 estimate D2E/DX2 ! ! D21 D(3,2,12,18) 66.5999 estimate D2E/DX2 ! ! D22 D(4,2,12,10) 53.7723 estimate D2E/DX2 ! ! D23 D(4,2,12,13) 177.4353 estimate D2E/DX2 ! ! D24 D(4,2,12,18) -61.3934 estimate D2E/DX2 ! ! D25 D(6,2,12,10) -62.141 estimate D2E/DX2 ! ! D26 D(6,2,12,13) 61.5221 estimate D2E/DX2 ! ! D27 D(6,2,12,18) -177.3066 estimate D2E/DX2 ! ! D28 D(1,4,16,14) 62.141 estimate D2E/DX2 ! ! D29 D(1,4,16,17) -61.5223 estimate D2E/DX2 ! ! D30 D(1,4,16,21) 177.3067 estimate D2E/DX2 ! ! D31 D(2,4,16,14) -53.7722 estimate D2E/DX2 ! ! D32 D(2,4,16,17) -177.4355 estimate D2E/DX2 ! ! D33 D(2,4,16,21) 61.3935 estimate D2E/DX2 ! ! D34 D(5,4,16,14) 178.2345 estimate D2E/DX2 ! ! D35 D(5,4,16,17) 54.5712 estimate D2E/DX2 ! ! D36 D(5,4,16,21) -66.5998 estimate D2E/DX2 ! ! D37 D(2,6,7,1) 24.3986 estimate D2E/DX2 ! ! D38 D(2,6,7,8) -94.191 estimate D2E/DX2 ! ! D39 D(2,6,7,9) 138.9277 estimate D2E/DX2 ! ! D40 D(11,10,12,2) 123.2963 estimate D2E/DX2 ! ! D41 D(11,10,12,13) 0.7064 estimate D2E/DX2 ! ! D42 D(11,10,12,18) -122.3554 estimate D2E/DX2 ! ! D43 D(14,10,12,2) -56.6937 estimate D2E/DX2 ! ! D44 D(14,10,12,13) -179.2836 estimate D2E/DX2 ! ! D45 D(14,10,12,18) 57.6546 estimate D2E/DX2 ! ! D46 D(11,10,14,15) 0.0 estimate D2E/DX2 ! ! D47 D(11,10,14,16) -179.9891 estimate D2E/DX2 ! ! D48 D(12,10,14,15) 179.9891 estimate D2E/DX2 ! ! D49 D(12,10,14,16) 0.0 estimate D2E/DX2 ! ! D50 D(2,12,18,19) -60.9844 estimate D2E/DX2 ! ! D51 D(2,12,18,20) -177.3612 estimate D2E/DX2 ! ! D52 D(2,12,18,21) 61.5403 estimate D2E/DX2 ! ! D53 D(10,12,18,19) -177.2691 estimate D2E/DX2 ! ! D54 D(10,12,18,20) 66.354 estimate D2E/DX2 ! ! D55 D(10,12,18,21) -54.7445 estimate D2E/DX2 ! ! D56 D(13,12,18,19) 59.3553 estimate D2E/DX2 ! ! D57 D(13,12,18,20) -57.0215 estimate D2E/DX2 ! ! D58 D(13,12,18,21) -178.12 estimate D2E/DX2 ! ! D59 D(10,14,16,4) 56.6936 estimate D2E/DX2 ! ! D60 D(10,14,16,17) 179.2837 estimate D2E/DX2 ! ! D61 D(10,14,16,21) -57.6547 estimate D2E/DX2 ! ! D62 D(15,14,16,4) -123.2963 estimate D2E/DX2 ! ! D63 D(15,14,16,17) -0.7062 estimate D2E/DX2 ! ! D64 D(15,14,16,21) 122.3553 estimate D2E/DX2 ! ! D65 D(4,16,21,18) -61.5402 estimate D2E/DX2 ! ! D66 D(4,16,21,22) 60.9843 estimate D2E/DX2 ! ! D67 D(4,16,21,23) 177.3612 estimate D2E/DX2 ! ! D68 D(14,16,21,18) 54.7446 estimate D2E/DX2 ! ! D69 D(14,16,21,22) 177.2691 estimate D2E/DX2 ! ! D70 D(14,16,21,23) -66.354 estimate D2E/DX2 ! ! D71 D(17,16,21,18) 178.1201 estimate D2E/DX2 ! ! D72 D(17,16,21,22) -59.3553 estimate D2E/DX2 ! ! D73 D(17,16,21,23) 57.0215 estimate D2E/DX2 ! ! D74 D(12,18,21,16) 0.0 estimate D2E/DX2 ! ! D75 D(12,18,21,22) -122.2426 estimate D2E/DX2 ! ! D76 D(12,18,21,23) 120.4766 estimate D2E/DX2 ! ! D77 D(19,18,21,16) 122.2425 estimate D2E/DX2 ! ! D78 D(19,18,21,22) 0.0 estimate D2E/DX2 ! ! D79 D(19,18,21,23) -117.2808 estimate D2E/DX2 ! ! D80 D(20,18,21,16) -120.4766 estimate D2E/DX2 ! ! D81 D(20,18,21,22) 117.2809 estimate D2E/DX2 ! ! D82 D(20,18,21,23) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.722450 -1.152074 -0.283283 2 6 0 0.427689 0.779337 -0.802616 3 1 0 0.404802 1.233762 -1.810820 4 6 0 0.427689 -0.779337 -0.802616 5 1 0 0.404802 -1.233762 -1.810820 6 8 0 1.722450 1.152074 -0.283283 7 6 0 2.325404 0.000000 0.335055 8 1 0 2.106981 0.000000 1.412255 9 1 0 3.388315 0.000000 0.058566 10 6 0 -0.600320 0.670686 1.469706 11 1 0 -0.522163 1.309581 2.334682 12 6 0 -0.723915 1.302375 0.098962 13 1 0 -0.706931 2.408438 0.144627 14 6 0 -0.600320 -0.670686 1.469706 15 1 0 -0.522163 -1.309581 2.334682 16 6 0 -0.723914 -1.302375 0.098963 17 1 0 -0.706932 -2.408438 0.144627 18 6 0 -2.040280 0.773262 -0.536350 19 1 0 -2.156586 1.165397 -1.560432 20 1 0 -2.901633 1.155857 0.039411 21 6 0 -2.040280 -0.773263 -0.536349 22 1 0 -2.156586 -1.165398 -1.560431 23 1 0 -2.901633 -1.155858 0.039411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.382533 0.000000 3 H 3.124385 1.106120 0.000000 4 C 1.443969 1.558674 2.251570 0.000000 5 H 2.018970 2.251570 2.467524 1.106120 0.000000 6 O 2.304148 1.443969 2.018970 2.382533 3.124385 7 C 1.439851 2.345844 3.132995 2.345844 3.132995 8 H 2.085662 2.886701 3.848090 2.886701 3.848090 9 H 2.054079 3.180300 3.730700 3.180300 3.730700 10 C 3.433757 2.496408 3.476949 2.884929 3.924161 11 H 4.236953 3.320545 4.248553 3.886957 4.951065 12 C 3.486421 1.553256 2.219454 2.544123 3.369460 13 H 4.331541 2.199682 2.537634 3.513765 4.280811 14 C 2.949570 2.884929 3.924161 2.496408 3.476949 15 H 3.452077 3.886957 4.951065 3.320545 4.248553 16 C 2.480605 2.544122 3.369460 1.553256 2.219455 17 H 2.768294 3.513765 4.280811 2.199683 2.537635 18 C 4.234277 2.482298 2.795489 2.927855 3.410402 19 H 4.695605 2.720626 2.574505 3.321860 3.518432 20 H 5.178110 3.454730 3.789715 3.941874 4.479525 21 C 3.790208 2.927855 3.410403 2.482299 2.795490 22 H 4.083896 3.321860 3.518433 2.720626 2.574505 23 H 4.635331 3.941874 4.479526 3.454730 3.789715 6 7 8 9 10 6 O 0.000000 7 C 1.439851 0.000000 8 H 2.085662 1.099122 0.000000 9 H 2.054079 1.098283 1.863945 0.000000 10 C 2.949570 3.208912 2.789731 4.283730 0.000000 11 H 3.452077 3.717815 3.078680 4.710366 1.078183 12 C 2.480605 3.324194 3.381552 4.313728 1.514347 13 H 2.768294 3.877098 3.914787 4.751739 2.187917 14 C 3.433757 3.208912 2.789731 4.283730 1.341372 15 H 4.236953 3.717815 3.078680 4.710366 2.162348 16 C 3.486421 3.324193 3.381550 4.313727 2.405656 17 H 4.331541 3.877099 3.914787 4.751739 3.353834 18 C 3.790208 4.518460 4.647017 5.515569 2.471491 19 H 4.083896 5.003924 5.326633 5.892812 3.442156 20 H 4.635331 5.361467 5.320425 6.395297 2.752667 21 C 4.234277 4.518460 4.647017 5.515569 2.860547 22 H 4.695605 5.003924 5.326633 5.892812 3.869741 23 H 5.178110 5.361467 5.320425 6.395297 3.267728 11 12 13 14 15 11 H 0.000000 12 C 2.244816 0.000000 13 H 2.457227 1.107136 0.000000 14 C 2.162348 2.405657 3.353834 0.000000 15 H 2.619162 3.444047 4.319045 1.078183 0.000000 16 C 3.444047 2.604750 3.711133 1.514346 2.244815 17 H 4.319045 3.711133 4.816876 2.187917 2.457228 18 C 3.291678 1.554477 2.217059 2.860547 3.858204 19 H 4.226587 2.196565 2.560054 3.869742 4.895791 20 H 3.309649 2.183454 2.529179 3.267728 4.124140 21 C 3.858204 2.538643 3.516357 2.471490 3.291677 22 H 4.895791 3.300914 4.216755 3.442155 4.226586 23 H 4.124141 3.284648 4.187122 2.752667 3.309649 16 17 18 19 20 16 C 0.000000 17 H 1.107135 0.000000 18 C 2.538644 3.516356 0.000000 19 H 3.300915 4.216755 1.102742 0.000000 20 H 3.284648 4.187121 1.104449 1.764847 0.000000 21 C 1.554477 2.217057 1.546525 2.195604 2.189733 22 H 2.196566 2.560052 2.195603 2.330795 2.915959 23 H 2.183455 2.529178 2.189734 2.915959 2.311715 21 22 23 21 C 0.000000 22 H 1.102742 0.000000 23 H 1.104449 1.764846 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 8 0 1.722450 -1.152074 -0.283283 2 6 0 0.427689 0.779337 -0.802616 3 1 0 0.404802 1.233762 -1.810820 4 6 0 0.427689 -0.779337 -0.802616 5 1 0 0.404802 -1.233762 -1.810820 6 8 0 1.722450 1.152074 -0.283283 7 6 0 2.325404 0.000000 0.335055 8 1 0 2.106981 0.000000 1.412255 9 1 0 3.388315 0.000000 0.058566 10 6 0 -0.600320 0.670686 1.469706 11 1 0 -0.522163 1.309581 2.334682 12 6 0 -0.723915 1.302375 0.098962 13 1 0 -0.706931 2.408438 0.144627 14 6 0 -0.600320 -0.670686 1.469706 15 1 0 -0.522163 -1.309581 2.334682 16 6 0 -0.723914 -1.302375 0.098963 17 1 0 -0.706932 -2.408438 0.144627 18 6 0 -2.040280 0.773262 -0.536350 19 1 0 -2.156586 1.165397 -1.560432 20 1 0 -2.901633 1.155857 0.039411 21 6 0 -2.040280 -0.773263 -0.536349 22 1 0 -2.156586 -1.165398 -1.560431 23 1 0 -2.901633 -1.155858 0.039411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270242 1.1691483 1.0616811 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 S 6 bf 1 - 1 3.254958730362 -2.177104541157 -0.535327195920 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 3.254958730362 -2.177104541157 -0.535327195920 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 3.254958730362 -2.177104541157 -0.535327195920 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 3.254958730362 -2.177104541157 -0.535327195920 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.808215459709 1.472733585059 -1.516724337690 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.808215459709 1.472733585059 -1.516724337690 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.808215459709 1.472733585059 -1.516724337690 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.808215459709 1.472733585059 -1.516724337690 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.764965398144 2.331472388054 -3.421953783770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.764965398144 2.331472388054 -3.421953783770 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 0.808215115205 -1.472733405391 -1.516724337690 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 0.808215115205 -1.472733405391 -1.516724337690 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 0.808215115205 -1.472733405391 -1.516724337690 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 0.808215115205 -1.472733405391 -1.516724337690 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.764964852763 -2.331472198269 -3.421953783770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.764964852763 -2.331472198269 -3.421953783770 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.254959239634 2.177104148479 -0.535327195920 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 3.254959239634 2.177104148479 -0.535327195920 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 3.254959239634 2.177104148479 -0.535327195920 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.254959239634 2.177104148479 -0.535327195920 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.394376915726 -0.000000329606 0.633162281636 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 4.394376915726 -0.000000329606 0.633162281636 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 4.394376915726 -0.000000329606 0.633162281636 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.394376915726 -0.000000329606 0.633162281636 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.981617264602 -0.000000281329 2.668775271980 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.981617264602 -0.000000281329 2.668775271980 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 6.402987609357 -0.000000564535 0.110673792880 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 6.402987609357 -0.000000564535 0.110673792880 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.134440036447 1.267413178209 2.777341928041 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.134440036447 1.267413178209 2.777341928041 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.134440036447 1.267413178209 2.777341928041 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.134440036447 1.267413178209 2.777341928041 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.986744569868 2.474749738604 4.411909679559 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.986744569868 2.474749738604 4.411909679559 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -1.368000598223 2.461132416683 0.187011169744 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -1.368000598223 2.461132416683 0.187011169744 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -1.368000598223 2.461132416683 0.187011169744 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -1.368000598223 2.461132416683 0.187011169744 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -1.335905245116 4.551288568647 0.273305513603 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -1.335905245116 4.551288568647 0.273305513603 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.134440332922 -1.267412544112 2.777341928041 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -1.134440332922 -1.267412544112 2.777341928041 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -1.134440332922 -1.267412544112 2.777341928041 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.134440332922 -1.267412544112 2.777341928041 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -0.986745148766 -2.474749139057 4.411909679559 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -0.986745148766 -2.474749139057 4.411909679559 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -1.367999284209 -2.461131727951 0.187013059471 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 -1.367999284209 -2.461131727951 0.187013059471 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 -1.367999284209 -2.461131727951 0.187013059471 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -1.367999284209 -2.461131727951 0.187013059471 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.335908199486 -4.551287887422 0.273305513603 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.335908199486 -4.551287887422 0.273305513603 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.855570056086 1.461254044281 -1.013554519191 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.855570056086 1.461254044281 -1.013554519191 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.855570056086 1.461254044281 -1.013554519191 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.855570056086 1.461254044281 -1.013554519191 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -4.075356457026 2.202281827107 -2.948789036809 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -4.075356457026 2.202281827107 -2.948789036809 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.483291245262 2.184254004472 0.074476088805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -5.483291245262 2.184254004472 0.074476088805 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.855570397904 -1.461254663380 -1.013552629465 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -3.855570397904 -1.461254663380 -1.013552629465 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -3.855570397904 -1.461254663380 -1.013552629465 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.855570397904 -1.461254663380 -1.013552629465 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.075356972187 -2.202282394792 -2.948787147083 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.075356972187 -2.202282394792 -2.948787147083 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.483291756206 -2.184254242811 0.074476088805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.483291756206 -2.184254242811 0.074476088805 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4232300863 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 189 RedAO= T EigKep= 8.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.580889001 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49655 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12094 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14090 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23267 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28710 0.30584 0.34319 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53520 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74872 Alpha virt. eigenvalues -- 0.79251 0.80422 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97226 0.98341 1.01667 Alpha virt. eigenvalues -- 1.06258 1.10895 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39413 1.39424 1.47813 1.48991 1.50926 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68479 1.70443 Alpha virt. eigenvalues -- 1.70814 1.71074 1.74901 1.75290 1.76033 Alpha virt. eigenvalues -- 1.80425 1.82724 1.83031 1.86330 1.86758 Alpha virt. eigenvalues -- 1.92185 1.95441 1.96255 1.96589 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03323 2.05964 2.06126 2.10109 Alpha virt. eigenvalues -- 2.10351 2.13538 2.20953 2.22000 2.22767 Alpha virt. eigenvalues -- 2.24046 2.27075 2.29014 2.30067 2.36065 Alpha virt. eigenvalues -- 2.39367 2.40478 2.43591 2.43875 2.46804 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61451 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69378 2.69575 2.70090 2.74811 Alpha virt. eigenvalues -- 2.77600 2.84217 2.86887 2.89216 2.92713 Alpha virt. eigenvalues -- 2.97418 3.13482 4.00083 4.17352 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42967 4.43200 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 1 1 O 1S -0.70009 0.70381 -0.00010 -0.00007 0.00018 2 2S -0.01810 0.01826 -0.00015 -0.00012 0.00066 3 2PX 0.00024 -0.00024 -0.00009 0.00008 -0.00006 4 2PY -0.00057 0.00054 -0.00002 0.00000 0.00002 5 2PZ -0.00007 0.00009 -0.00005 0.00006 0.00001 6 3S -0.00927 0.00929 0.00201 0.00122 -0.00548 7 3PX 0.00036 -0.00019 0.00064 -0.00060 0.00151 8 3PY -0.00021 0.00040 0.00003 -0.00034 -0.00063 9 3PZ 0.00008 -0.00006 0.00033 -0.00035 0.00001 10 4XX 0.00581 -0.00582 -0.00025 -0.00036 0.00055 11 4YY 0.00580 -0.00590 -0.00052 -0.00004 0.00048 12 4ZZ 0.00579 -0.00581 -0.00010 -0.00017 0.00041 13 4XY 0.00001 0.00001 -0.00015 0.00008 -0.00009 14 4XZ 0.00000 -0.00004 -0.00016 -0.00020 0.00026 15 4YZ 0.00003 -0.00002 -0.00023 0.00000 -0.00009 16 2 C 1S 0.00001 0.00000 -0.00021 0.70221 0.70262 17 2S 0.00009 0.00014 -0.00042 0.03506 0.03644 18 2PX 0.00024 0.00020 -0.00001 0.00037 0.00025 19 2PY 0.00009 0.00009 0.00015 -0.00010 0.00003 20 2PZ 0.00010 0.00006 -0.00003 0.00039 0.00046 21 3S -0.00154 -0.00111 0.00127 -0.01064 -0.02558 22 3PX -0.00132 -0.00071 0.00063 0.00022 -0.00001 23 3PY -0.00027 -0.00038 -0.00049 -0.00072 0.00485 24 3PZ -0.00039 -0.00005 0.00088 -0.00159 -0.00470 25 4XX 0.00020 0.00013 0.00008 -0.00613 -0.00585 26 4YY 0.00010 0.00001 -0.00008 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-0.00004 47 4YZ 0.00003 -0.00004 0.00001 0.00012 0.00001 48 5 H 1S -0.00007 0.00008 0.00005 -0.00020 -0.00013 49 2S 0.00000 0.00010 0.00024 0.00150 -0.00097 50 6 O 1S 0.70381 0.70009 -0.00010 -0.00007 -0.00018 51 2S 0.01819 0.01816 -0.00015 -0.00012 -0.00066 52 2PX -0.00024 -0.00024 -0.00009 0.00008 0.00006 53 2PY -0.00057 -0.00054 0.00002 0.00000 0.00002 54 2PZ 0.00007 0.00009 -0.00005 0.00006 -0.00001 55 3S 0.00932 0.00924 0.00201 0.00122 0.00548 56 3PX -0.00036 -0.00018 0.00064 -0.00060 -0.00151 57 3PY -0.00021 -0.00040 -0.00003 0.00034 -0.00063 58 3PZ -0.00008 -0.00006 0.00033 -0.00035 -0.00001 59 4XX -0.00584 -0.00579 -0.00025 -0.00036 -0.00055 60 4YY -0.00583 -0.00587 -0.00052 -0.00004 -0.00048 61 4ZZ -0.00582 -0.00578 -0.00010 -0.00017 -0.00041 62 4XY 0.00001 -0.00001 0.00015 -0.00008 -0.00009 63 4XZ 0.00000 -0.00004 -0.00016 -0.00020 -0.00026 64 4YZ 0.00003 0.00002 0.00023 0.00000 -0.00009 65 7 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 66 2S 0.00000 0.00033 0.04861 -0.00070 0.00000 67 2PX 0.00000 -0.00017 -0.00070 0.00006 0.00000 68 2PY 0.00041 0.00000 0.00000 0.00000 -0.00018 69 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 70 3S -0.00001 -0.00294 -0.01442 0.00287 0.00000 71 3PX 0.00000 0.00057 0.00115 -0.00176 0.00000 72 3PY -0.00111 0.00000 0.00000 0.00000 -0.00002 73 3PZ 0.00000 0.00079 0.00023 -0.00023 0.00000 74 4XX 0.00000 0.00012 -0.00870 0.00004 0.00000 75 4YY 0.00000 0.00041 -0.00876 -0.00007 0.00000 76 4ZZ 0.00000 0.00013 -0.00873 -0.00012 0.00000 77 4XY -0.00014 0.00000 0.00000 0.00000 0.00001 78 4XZ 0.00000 0.00009 -0.00003 0.00019 0.00000 79 4YZ -0.00018 0.00000 0.00000 0.00000 -0.00002 80 8 H 1S 0.00000 0.00015 -0.00003 -0.00020 0.00000 81 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 82 9 H 1S 0.00000 0.00018 -0.00020 0.00000 0.00000 83 2S 0.00000 0.00011 0.00232 0.00038 0.00000 84 10 C 1S 0.00001 -0.00001 -0.00006 -0.00012 -0.00021 85 2S 0.00001 -0.00006 -0.00013 -0.00027 -0.00058 86 2PX 0.00003 0.00002 -0.00006 -0.00001 0.00004 87 2PY 0.00001 0.00004 0.00004 0.00007 -0.00006 88 2PZ -0.00002 0.00000 0.00002 0.00016 0.00024 89 3S -0.00017 0.00024 0.00100 -0.00004 0.00293 90 3PX -0.00003 0.00003 0.00004 -0.00002 0.00005 91 3PY 0.00007 -0.00007 0.00010 -0.00043 -0.00226 92 3PZ 0.00004 -0.00019 -0.00053 -0.00039 -0.00102 93 4XX 0.00004 -0.00001 -0.00011 -0.00009 -0.00016 94 4YY 0.00004 0.00000 -0.00005 -0.00009 -0.00020 95 4ZZ 0.00003 0.00000 -0.00002 -0.00008 -0.00015 96 4XY 0.00002 0.00000 0.00001 -0.00006 -0.00009 97 4XZ -0.00001 -0.00002 0.00001 -0.00008 -0.00011 98 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00008 99 11 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 100 2S 0.00001 0.00009 0.00000 0.00027 0.00062 101 12 C 1S 0.00001 0.00001 0.00005 0.00134 0.00132 102 2S 0.00006 0.00007 0.00020 -0.00024 -0.00047 103 2PX 0.00005 0.00005 -0.00003 -0.00007 0.00021 104 2PY -0.00002 -0.00001 -0.00003 0.00004 0.00002 105 2PZ 0.00002 0.00001 0.00000 -0.00001 -0.00030 106 3S 0.00014 -0.00004 -0.00135 0.00343 0.00608 107 3PX -0.00022 -0.00033 -0.00021 0.00181 0.00276 108 3PY 0.00003 0.00016 0.00075 -0.00049 -0.00163 109 3PZ -0.00008 -0.00025 -0.00046 -0.00055 -0.00020 110 4XX 0.00002 -0.00001 0.00001 -0.00021 -0.00012 111 4YY 0.00003 0.00001 0.00002 -0.00012 -0.00021 112 4ZZ 0.00001 0.00002 0.00004 -0.00025 -0.00026 113 4XY 0.00002 0.00003 0.00003 -0.00002 -0.00008 114 4XZ 0.00002 0.00000 -0.00003 0.00006 0.00006 115 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 116 13 H 1S 0.00001 0.00001 0.00001 -0.00017 -0.00015 117 2S -0.00003 -0.00006 -0.00021 0.00005 0.00002 118 14 C 1S -0.00001 -0.00001 -0.00006 -0.00012 0.00021 119 2S -0.00001 -0.00006 -0.00013 -0.00027 0.00058 120 2PX -0.00003 0.00002 -0.00006 -0.00001 -0.00004 121 2PY 0.00001 -0.00004 -0.00004 -0.00007 -0.00006 122 2PZ 0.00002 0.00000 0.00002 0.00016 -0.00024 123 3S 0.00017 0.00024 0.00100 -0.00004 -0.00293 124 3PX 0.00003 0.00003 0.00004 -0.00002 -0.00005 125 3PY 0.00007 0.00007 -0.00010 0.00043 -0.00226 126 3PZ -0.00004 -0.00019 -0.00053 -0.00039 0.00102 127 4XX -0.00004 -0.00001 -0.00011 -0.00009 0.00016 128 4YY -0.00004 0.00000 -0.00005 -0.00009 0.00020 129 4ZZ -0.00003 0.00000 -0.00002 -0.00008 0.00015 130 4XY 0.00002 0.00000 -0.00001 0.00006 -0.00009 131 4XZ 0.00001 -0.00002 0.00001 -0.00008 0.00011 132 4YZ 0.00000 0.00001 0.00003 0.00003 0.00008 133 15 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 134 2S -0.00001 0.00009 0.00000 0.00027 -0.00062 135 16 C 1S -0.00001 0.00001 0.00005 0.00134 -0.00132 136 2S -0.00006 0.00007 0.00020 -0.00024 0.00047 137 2PX -0.00005 0.00005 -0.00003 -0.00007 -0.00021 138 2PY -0.00002 0.00001 0.00003 -0.00004 0.00002 139 2PZ -0.00002 0.00001 0.00000 -0.00001 0.00030 140 3S -0.00014 -0.00003 -0.00135 0.00343 -0.00608 141 3PX 0.00022 -0.00033 -0.00021 0.00181 -0.00276 142 3PY 0.00002 -0.00016 -0.00075 0.00049 -0.00163 143 3PZ 0.00008 -0.00025 -0.00046 -0.00055 0.00020 144 4XX -0.00002 -0.00001 0.00001 -0.00021 0.00012 145 4YY -0.00003 0.00001 0.00002 -0.00012 0.00021 146 4ZZ -0.00001 0.00002 0.00004 -0.00025 0.00026 147 4XY 0.00002 -0.00003 -0.00003 0.00002 -0.00008 148 4XZ -0.00002 0.00000 -0.00003 0.00006 -0.00006 149 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 150 17 H 1S -0.00001 0.00001 0.00001 -0.00017 0.00015 151 2S 0.00003 -0.00006 -0.00021 0.00005 -0.00002 152 18 C 1S 0.00002 0.00002 -0.00001 -0.00007 -0.00007 153 2S 0.00011 0.00010 -0.00005 -0.00016 -0.00019 154 2PX 0.00003 0.00003 0.00001 -0.00010 -0.00014 155 2PY 0.00001 -0.00002 0.00002 0.00002 -0.00004 156 2PZ -0.00002 -0.00001 0.00004 0.00008 0.00002 157 3S -0.00066 -0.00048 0.00020 0.00045 0.00042 158 3PX -0.00043 -0.00026 0.00024 0.00040 0.00083 159 3PY 0.00008 -0.00007 -0.00011 0.00009 0.00040 160 3PZ 0.00012 0.00002 -0.00002 -0.00040 -0.00080 161 4XX 0.00001 0.00002 0.00003 0.00001 0.00000 162 4YY 0.00003 0.00004 -0.00002 -0.00005 -0.00008 163 4ZZ 0.00003 0.00005 -0.00001 -0.00005 -0.00008 164 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00003 165 4XZ -0.00001 0.00000 0.00002 -0.00004 -0.00005 166 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 167 19 H 1S 0.00006 0.00004 -0.00003 -0.00005 -0.00010 168 2S 0.00004 0.00003 0.00000 -0.00036 -0.00049 169 20 H 1S -0.00001 0.00001 0.00002 0.00000 0.00003 170 2S -0.00013 -0.00006 0.00009 0.00041 0.00059 171 21 C 1S -0.00002 0.00002 -0.00001 -0.00007 0.00007 172 2S -0.00011 0.00010 -0.00005 -0.00016 0.00019 173 2PX -0.00003 0.00003 0.00001 -0.00010 0.00014 174 2PY 0.00001 0.00002 -0.00002 -0.00002 -0.00004 175 2PZ 0.00002 -0.00001 0.00004 0.00008 -0.00002 176 3S 0.00066 -0.00048 0.00020 0.00045 -0.00042 177 3PX 0.00043 -0.00026 0.00024 0.00040 -0.00083 178 3PY 0.00008 0.00007 0.00011 -0.00009 0.00040 179 3PZ -0.00012 0.00002 -0.00002 -0.00040 0.00080 180 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 181 4YY -0.00003 0.00004 -0.00002 -0.00005 0.00008 182 4ZZ -0.00003 0.00005 -0.00001 -0.00005 0.00008 183 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00003 184 4XZ 0.00001 0.00000 0.00002 -0.00004 0.00005 185 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 186 22 H 1S -0.00006 0.00004 -0.00003 -0.00005 0.00010 187 2S -0.00004 0.00003 0.00000 -0.00036 0.00049 188 23 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00003 189 2S 0.00013 -0.00006 0.00009 0.00041 -0.00059 6 7 8 9 10 O O O O O Eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18418 1 1 O 1S -0.00003 -0.00001 -0.00006 -0.00005 0.00008 2 2S -0.00018 -0.00005 -0.00027 -0.00023 0.00040 3 2PX -0.00004 0.00004 0.00005 0.00004 -0.00003 4 2PY 0.00001 0.00000 0.00000 0.00002 0.00003 5 2PZ -0.00002 -0.00002 0.00001 0.00002 -0.00001 6 3S 0.00173 -0.00003 0.00144 0.00143 -0.00223 7 3PX -0.00096 0.00018 -0.00050 -0.00057 0.00042 8 3PY 0.00032 0.00005 0.00011 -0.00003 -0.00064 9 3PZ 0.00004 0.00022 -0.00011 -0.00014 -0.00019 10 4XX 0.00007 -0.00005 -0.00012 -0.00008 0.00021 11 4YY -0.00003 -0.00008 -0.00020 -0.00017 0.00012 12 4ZZ -0.00010 0.00000 -0.00020 -0.00017 0.00025 13 4XY -0.00009 0.00003 -0.00003 -0.00001 0.00005 14 4XZ 0.00004 -0.00005 0.00001 -0.00001 0.00001 15 4YZ 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0.07866 153 2S -0.03358 0.22482 -0.08027 -0.14012 -0.15832 154 2PX -0.00645 -0.01650 0.06414 0.01837 0.01832 155 2PY 0.00523 -0.04578 0.03144 -0.07058 -0.07896 156 2PZ 0.01917 -0.00814 0.00687 -0.00971 0.03227 157 3S -0.02688 0.20281 -0.08498 -0.14909 -0.16304 158 3PX -0.00172 -0.00003 0.01881 0.00615 0.00865 159 3PY 0.00141 -0.00814 0.00688 -0.02610 -0.03035 160 3PZ 0.00549 -0.00316 -0.00188 -0.00052 0.01297 161 4XX -0.00064 -0.00435 0.00514 -0.00019 -0.00070 162 4YY -0.00070 0.00351 -0.00219 0.00826 0.00926 163 4ZZ 0.00096 -0.00184 -0.00128 -0.00368 -0.00308 164 4XY 0.00028 -0.00176 0.00154 0.00234 0.00253 165 4XZ 0.00137 -0.00193 0.00260 0.00075 0.00365 166 4YZ 0.00001 -0.00082 0.00063 -0.00025 0.00301 167 19 H 1S -0.01695 0.07169 -0.03052 -0.06032 -0.08899 168 2S -0.00495 0.01538 -0.01183 -0.02014 -0.03757 169 20 H 1S -0.00455 0.07115 -0.04463 -0.07238 -0.07131 170 2S -0.00078 0.01795 -0.01673 -0.02876 -0.02757 171 21 C 1S 0.01701 -0.11814 0.04085 -0.07069 -0.07866 172 2S -0.03361 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0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00001 -0.00002 0.00000 0.00000 0.00000 181 4YY -0.00002 -0.00002 -0.00001 0.00000 0.00000 182 4ZZ 0.00000 -0.00001 0.00001 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 -0.00012 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 187 2S 0.00020 -0.00015 0.00002 0.00000 0.00000 188 23 H 1S 0.00000 0.00002 0.00000 0.00004 0.00000 189 2S 0.00002 -0.00009 0.00017 0.00021 -0.00002 166 167 168 169 170 166 4YZ 0.00088 167 19 H 1S 0.00191 0.21454 168 2S 0.00044 0.11470 0.16412 169 20 H 1S 0.00054 -0.00048 -0.00776 0.21402 170 2S 0.00013 -0.00718 -0.02192 0.11172 0.15289 171 21 C 1S 0.00000 0.00000 0.00014 0.00000 0.00012 172 2S 0.00000 -0.00013 -0.00235 -0.00012 -0.00212 173 2PX 0.00000 0.00000 0.00006 -0.00010 -0.00103 174 2PY 0.00000 -0.00033 -0.00490 -0.00033 -0.00468 175 2PZ 0.00116 -0.00012 -0.00164 -0.00005 -0.00087 176 3S 0.00000 -0.00222 -0.00810 -0.00160 -0.00622 177 3PX 0.00000 -0.00002 0.00005 -0.00111 -0.00266 178 3PY 0.00000 -0.00233 -0.00735 -0.00242 -0.00716 179 3PZ 0.00073 -0.00105 -0.00342 -0.00024 -0.00141 180 4XX 0.00000 0.00000 0.00020 0.00000 0.00002 181 4YY 0.00000 0.00002 -0.00015 0.00002 -0.00009 182 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00017 183 4XY 0.00000 0.00000 0.00000 0.00004 0.00021 184 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 185 4YZ -0.00015 0.00006 0.00031 0.00002 0.00012 186 22 H 1S 0.00006 -0.00004 -0.00146 0.00000 0.00038 187 2S 0.00031 -0.00146 -0.00598 0.00036 0.00375 188 23 H 1S 0.00002 0.00000 0.00036 -0.00004 -0.00176 189 2S 0.00012 0.00038 0.00375 -0.00176 -0.00735 171 172 173 174 175 171 21 C 1S 2.05162 172 2S -0.01180 0.30549 173 2PX 0.00000 0.00000 0.39103 174 2PY 0.00000 0.00000 0.00000 0.38161 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.40267 176 3S -0.03523 0.23672 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.10926 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.09981 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10333 180 4XX -0.00131 -0.00202 0.00000 0.00000 0.00000 181 4YY -0.00122 -0.00376 0.00000 0.00000 0.00000 182 4ZZ -0.00138 -0.00048 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00162 0.02677 0.00079 0.01160 0.08385 187 2S -0.00052 0.00897 0.00055 0.00720 0.05639 188 23 H 1S -0.00162 0.02742 0.05778 0.01091 0.02738 189 2S -0.00069 0.01168 0.03815 0.00670 0.01778 176 177 178 179 180 176 3S 0.33244 177 3PX 0.00000 0.10036 178 3PY 0.00000 0.00000 0.08717 179 3PZ 0.00000 0.00000 0.00000 0.08588 180 4XX -0.00097 0.00000 0.00000 0.00000 0.00123 181 4YY -0.00295 0.00000 0.00000 0.00000 -0.00011 182 4ZZ -0.00029 0.00000 0.00000 0.00000 -0.00011 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03228 0.00050 0.00740 0.05365 -0.00093 187 2S 0.00389 0.00054 0.00656 0.05410 -0.00262 188 23 H 1S 0.03083 0.04036 0.00769 0.01685 0.00228 189 2S 0.00144 0.04210 0.00693 0.01653 0.00295 181 182 183 184 185 181 4YY 0.00127 182 4ZZ -0.00014 0.00142 183 4XY 0.00000 0.00000 0.00084 184 4XZ 0.00000 0.00000 0.00000 0.00095 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00088 186 22 H 1S -0.00088 0.00552 0.00003 0.00016 0.00191 187 2S -0.00150 0.00555 0.00000 0.00005 0.00044 188 23 H 1S -0.00082 -0.00030 0.00131 0.00272 0.00054 189 2S -0.00140 -0.00072 0.00028 0.00059 0.00013 186 187 188 189 186 22 H 1S 0.21454 187 2S 0.11470 0.16412 188 23 H 1S -0.00048 -0.00776 0.21402 189 2S -0.00718 -0.02192 0.11172 0.15289 Gross orbital populations: 1 1 1 O 1S 1.99239 2 2S 0.89555 3 2PX 0.87877 4 2PY 0.95693 5 2PZ 1.06413 6 3S 1.03000 7 3PX 0.48975 8 3PY 0.57314 9 3PZ 0.63221 10 4XX 0.00533 11 4YY -0.00317 12 4ZZ -0.01073 13 4XY 0.00716 14 4XZ 0.00326 15 4YZ 0.00529 16 2 C 1S 1.99266 17 2S 0.69856 18 2PX 0.59777 19 2PY 0.70488 20 2PZ 0.70611 21 3S 0.49685 22 3PX 0.13695 23 3PY 0.23536 24 3PZ 0.25951 25 4XX 0.00475 26 4YY -0.00008 27 4ZZ 0.00621 28 4XY 0.01014 29 4XZ 0.01425 30 4YZ 0.00823 31 3 H 1S 0.53438 32 2S 0.32836 33 4 C 1S 1.99266 34 2S 0.69856 35 2PX 0.59777 36 2PY 0.70488 37 2PZ 0.70611 38 3S 0.49685 39 3PX 0.13695 40 3PY 0.23536 41 3PZ 0.25951 42 4XX 0.00475 43 4YY -0.00008 44 4ZZ 0.00621 45 4XY 0.01014 46 4XZ 0.01425 47 4YZ 0.00823 48 5 H 1S 0.53438 49 2S 0.32836 50 6 O 1S 1.99239 51 2S 0.89555 52 2PX 0.87877 53 2PY 0.95693 54 2PZ 1.06413 55 3S 1.03000 56 3PX 0.48975 57 3PY 0.57314 58 3PZ 0.63221 59 4XX 0.00533 60 4YY -0.00317 61 4ZZ -0.01073 62 4XY 0.00716 63 4XZ 0.00326 64 4YZ 0.00529 65 7 C 1S 1.99201 66 2S 0.71261 67 2PX 0.71773 68 2PY 0.52618 69 2PZ 0.72060 70 3S 0.46065 71 3PX 0.23973 72 3PY 0.11446 73 3PZ 0.23547 74 4XX 0.01268 75 4YY 0.00215 76 4ZZ 0.01379 77 4XY 0.01654 78 4XZ 0.00732 79 4YZ 0.01947 80 8 H 1S 0.53949 81 2S 0.32557 82 9 H 1S 0.53924 83 2S 0.31529 84 10 C 1S 1.99212 85 2S 0.70565 86 2PX 0.57335 87 2PY 0.76831 88 2PZ 0.71968 89 3S 0.52823 90 3PX 0.42019 91 3PY 0.19150 92 3PZ 0.20707 93 4XX -0.02409 94 4YY 0.00406 95 4ZZ 0.00629 96 4XY 0.00568 97 4XZ 0.00255 98 4YZ 0.01465 99 11 H 1S 0.53336 100 2S 0.33320 101 12 C 1S 1.99290 102 2S 0.68082 103 2PX 0.68404 104 2PY 0.71666 105 2PZ 0.69126 106 3S 0.59233 107 3PX 0.22887 108 3PY 0.29885 109 3PZ 0.23427 110 4XX -0.00588 111 4YY 0.01072 112 4ZZ -0.00383 113 4XY 0.00558 114 4XZ 0.01063 115 4YZ 0.00660 116 13 H 1S 0.52996 117 2S 0.33853 118 14 C 1S 1.99212 119 2S 0.70565 120 2PX 0.57335 121 2PY 0.76831 122 2PZ 0.71968 123 3S 0.52823 124 3PX 0.42019 125 3PY 0.19150 126 3PZ 0.20707 127 4XX -0.02409 128 4YY 0.00406 129 4ZZ 0.00629 130 4XY 0.00568 131 4XZ 0.00255 132 4YZ 0.01465 133 15 H 1S 0.53336 134 2S 0.33320 135 16 C 1S 1.99290 136 2S 0.68082 137 2PX 0.68404 138 2PY 0.71666 139 2PZ 0.69126 140 3S 0.59233 141 3PX 0.22887 142 3PY 0.29885 143 3PZ 0.23427 144 4XX -0.00588 145 4YY 0.01072 146 4ZZ -0.00383 147 4XY 0.00558 148 4XZ 0.01063 149 4YZ 0.00660 150 17 H 1S 0.52996 151 2S 0.33853 152 18 C 1S 1.99223 153 2S 0.67954 154 2PX 0.69434 155 2PY 0.68502 156 2PZ 0.71118 157 3S 0.59787 158 3PX 0.29527 159 3PY 0.27088 160 3PZ 0.32296 161 4XX 0.00115 162 4YY -0.00241 163 4ZZ 0.00519 164 4XY 0.00706 165 4XZ 0.00731 166 4YZ 0.00693 167 19 H 1S 0.52933 168 2S 0.33567 169 20 H 1S 0.52800 170 2S 0.32799 171 21 C 1S 1.99223 172 2S 0.67954 173 2PX 0.69434 174 2PY 0.68502 175 2PZ 0.71118 176 3S 0.59787 177 3PX 0.29527 178 3PY 0.27088 179 3PZ 0.32296 180 4XX 0.00115 181 4YY -0.00241 182 4ZZ 0.00519 183 4XY 0.00706 184 4XZ 0.00731 185 4YZ 0.00693 186 22 H 1S 0.52933 187 2S 0.33567 188 23 H 1S 0.52800 189 2S 0.32799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.276393 -0.036114 0.002221 0.239125 -0.042977 -0.048525 2 C -0.036114 4.900738 0.365941 0.324464 -0.032268 0.239125 3 H 0.002221 0.365941 0.615801 -0.032268 -0.004907 -0.042977 4 C 0.239125 0.324464 -0.032268 4.900738 0.365941 -0.036114 5 H -0.042977 -0.032268 -0.004907 0.365941 0.615801 0.002221 6 O -0.048525 0.239125 -0.042977 -0.036114 0.002221 8.276392 7 C 0.254597 -0.054768 0.006336 -0.054767 0.006336 0.254597 8 H -0.049126 0.000781 -0.000474 0.000781 -0.000474 -0.049126 9 H -0.033405 0.003501 0.000139 0.003501 0.000139 -0.033405 10 C -0.001084 -0.026568 0.005473 -0.027357 0.000678 0.005853 11 H -0.000030 0.002318 -0.000168 0.000100 0.000017 0.000197 12 C 0.000026 0.340648 -0.057028 -0.047075 0.002811 -0.050859 13 H -0.000059 -0.035642 -0.003873 0.005011 -0.000145 0.000563 14 C 0.005853 -0.027357 0.000678 -0.026568 0.005473 -0.001084 15 H 0.000197 0.000100 0.000017 0.002318 -0.000168 -0.000030 16 C -0.050860 -0.047075 0.002811 0.340648 -0.057028 0.000026 17 H 0.000563 0.005011 -0.000145 -0.035642 -0.003873 -0.000059 18 C 0.000216 -0.036239 0.000328 -0.015262 0.000281 0.002987 19 H 0.000001 -0.004650 0.005100 0.001407 -0.000351 0.000057 20 H 0.000001 0.003857 -0.000217 0.000212 0.000020 -0.000063 21 C 0.002987 -0.015262 0.000281 -0.036239 0.000328 0.000216 22 H 0.000057 0.001407 -0.000351 -0.004650 0.005100 0.000001 23 H -0.000063 0.000212 0.000020 0.003857 -0.000217 0.000001 7 8 9 10 11 12 1 O 0.254597 -0.049126 -0.033405 -0.001084 -0.000030 0.000026 2 C -0.054768 0.000781 0.003501 -0.026568 0.002318 0.340648 3 H 0.006336 -0.000474 0.000139 0.005473 -0.000168 -0.057028 4 C -0.054767 0.000781 0.003501 -0.027357 0.000100 -0.047075 5 H 0.006336 -0.000474 0.000139 0.000678 0.000017 0.002811 6 O 0.254597 -0.049126 -0.033405 0.005853 0.000197 -0.050859 7 C 4.664988 0.353341 0.363674 -0.000448 -0.000157 -0.000433 8 H 0.353341 0.656813 -0.058011 0.001987 0.000419 0.002878 9 H 0.363674 -0.058011 0.608289 0.000436 -0.000003 -0.000393 10 C -0.000448 0.001987 0.000436 4.947629 0.369106 0.358595 11 H -0.000157 0.000419 -0.000003 0.369106 0.589128 -0.044144 12 C -0.000433 0.002878 -0.000393 0.358595 -0.044144 5.078234 13 H -0.000358 0.000106 -0.000002 -0.036216 -0.005898 0.369029 14 C -0.000448 0.001987 0.000436 0.660055 -0.046766 -0.042523 15 H -0.000157 0.000419 -0.000003 -0.046766 -0.006060 0.005174 16 C -0.000433 0.002878 -0.000393 -0.042523 0.005174 0.006092 17 H -0.000357 0.000106 -0.000002 0.005950 -0.000128 0.000119 18 C -0.000067 -0.000109 0.000013 -0.031766 0.003128 0.324317 19 H -0.000004 -0.000003 0.000000 0.005332 -0.000189 -0.035456 20 H 0.000002 0.000002 0.000000 -0.004830 0.000595 -0.025617 21 C -0.000067 -0.000109 0.000013 -0.031480 -0.000074 -0.043305 22 H -0.000004 -0.000003 0.000000 0.000989 0.000019 0.001162 23 H 0.000002 0.000002 0.000000 0.002185 -0.000019 0.001584 13 14 15 16 17 18 1 O -0.000059 0.005853 0.000197 -0.050860 0.000563 0.000216 2 C -0.035642 -0.027357 0.000100 -0.047075 0.005011 -0.036239 3 H -0.003873 0.000678 0.000017 0.002811 -0.000145 0.000328 4 C 0.005011 -0.026568 0.002318 0.340648 -0.035642 -0.015262 5 H -0.000145 0.005473 -0.000168 -0.057028 -0.003873 0.000281 6 O 0.000563 -0.001084 -0.000030 0.000026 -0.000059 0.002987 7 C -0.000358 -0.000448 -0.000157 -0.000433 -0.000357 -0.000067 8 H 0.000106 0.001987 0.000419 0.002878 0.000106 -0.000109 9 H -0.000002 0.000436 -0.000003 -0.000393 -0.000002 0.000013 10 C -0.036216 0.660055 -0.046766 -0.042523 0.005950 -0.031766 11 H -0.005898 -0.046766 -0.006060 0.005174 -0.000128 0.003128 12 C 0.369029 -0.042523 0.005174 0.006092 0.000119 0.324317 13 H 0.605002 0.005950 -0.000128 0.000119 0.000002 -0.035480 14 C 0.005950 4.947629 0.369106 0.358595 -0.036216 -0.031480 15 H -0.000128 0.369106 0.589128 -0.044144 -0.005898 -0.000074 16 C 0.000119 0.358595 -0.044144 5.078234 0.369029 -0.043305 17 H 0.000002 -0.036216 -0.005898 0.369029 0.605002 0.005142 18 C -0.035480 -0.031480 -0.000074 -0.043305 0.005142 5.119568 19 H -0.001911 0.000989 0.000019 0.001162 -0.000145 0.360642 20 H -0.002447 0.002185 -0.000019 0.001584 -0.000131 0.365772 21 C 0.005142 -0.031766 0.003128 0.324317 -0.035480 0.350663 22 H -0.000145 0.005332 -0.000189 -0.035456 -0.001911 -0.033265 23 H -0.000131 -0.004830 0.000595 -0.025617 -0.002447 -0.031501 19 20 21 22 23 1 O 0.000001 0.000001 0.002987 0.000057 -0.000063 2 C -0.004650 0.003857 -0.015262 0.001407 0.000212 3 H 0.005100 -0.000217 0.000281 -0.000351 0.000020 4 C 0.001407 0.000212 -0.036239 -0.004650 0.003857 5 H -0.000351 0.000020 0.000328 0.005100 -0.000217 6 O 0.000057 -0.000063 0.000216 0.000001 0.000001 7 C -0.000004 0.000002 -0.000067 -0.000004 0.000002 8 H -0.000003 0.000002 -0.000109 -0.000003 0.000002 9 H 0.000000 0.000000 0.000013 0.000000 0.000000 10 C 0.005332 -0.004830 -0.031480 0.000989 0.002185 11 H -0.000189 0.000595 -0.000074 0.000019 -0.000019 12 C -0.035456 -0.025617 -0.043305 0.001162 0.001584 13 H -0.001911 -0.002447 0.005142 -0.000145 -0.000131 14 C 0.000989 0.002185 -0.031766 0.005332 -0.004830 15 H 0.000019 -0.000019 0.003128 -0.000189 0.000595 16 C 0.001162 0.001584 0.324317 -0.035456 -0.025617 17 H -0.000145 -0.000131 -0.035480 -0.001911 -0.002447 18 C 0.360642 0.365772 0.350663 -0.033265 -0.031501 19 H 0.608066 -0.037342 -0.033265 -0.008949 0.004491 20 H -0.037342 0.590344 -0.031501 0.004491 -0.010915 21 C -0.033265 -0.031501 5.119568 0.360642 0.365772 22 H -0.008949 0.004491 0.360642 0.608067 -0.037342 23 H 0.004491 -0.010915 0.365772 -0.037342 0.590344 Mulliken charges: 1 1 O -0.519994 2 C 0.127840 3 H 0.137262 4 C 0.127840 5 H 0.137262 6 O -0.519994 7 C 0.208597 8 H 0.134937 9 H 0.145476 10 C -0.115231 11 H 0.133436 12 C -0.143835 13 H 0.131513 14 C -0.115231 15 H 0.133436 16 C -0.143835 17 H 0.131513 18 C -0.274509 19 H 0.134998 20 H 0.144016 21 C -0.274510 22 H 0.134998 23 H 0.144016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.519994 2 C 0.265102 4 C 0.265103 6 O -0.519994 7 C 0.489010 10 C 0.018205 12 C -0.012322 14 C 0.018205 16 C -0.012322 18 C 0.004504 21 C 0.004504 Electronic spatial extent (au): = 1341.4505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7065 Y= 0.0000 Z= 0.1966 Tot= 1.7178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1539 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= 2.0699 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1993 YY= -1.7586 ZZ= 2.9578 XY= 0.0000 XZ= 2.0699 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7801 YYY= 0.0000 ZZZ= -1.9853 XYY= -6.9838 XXY= 0.0000 XXZ= 3.5930 XZZ= 5.4077 YZZ= 0.0000 YYZ= 1.8680 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7438 YYYY= -449.8657 ZZZZ= -349.8604 XXXY= 0.0000 XXXZ= 5.3205 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.1399 ZZZY= 0.0000 XXYY= -251.3968 XXZZ= -221.3080 YYZZ= -127.8328 XXYZ= 0.0000 YYXZ= -1.2543 ZZXY= 0.0000 N-N= 6.734232300863D+02 E-N=-2.512065300612D+03 KE= 4.958027300755D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143382 29.026989 2 O -19.143378 29.026826 3 O -10.270607 15.889598 4 O -10.239831 15.887615 5 O -10.239652 15.895894 6 O -10.194622 15.894946 7 O -10.194595 15.886115 8 O -10.189193 15.882903 9 O -10.189003 15.889559 10 O -10.184175 15.875337 11 O -10.183340 15.888554 12 O -1.062298 2.255738 13 O -0.975050 2.721612 14 O -0.862055 1.367307 15 O -0.749316 1.503029 16 O -0.749017 1.588141 17 O -0.740854 1.500473 18 O -0.635642 1.702970 19 O -0.608709 1.633413 20 O -0.593041 1.371600 21 O -0.591996 1.505017 22 O -0.525716 0.966612 23 O -0.496555 1.162354 24 O -0.496076 1.535606 25 O -0.476913 1.404612 26 O -0.461078 1.153630 27 O -0.430349 1.516092 28 O -0.424518 1.176418 29 O -0.412460 1.269268 30 O -0.399823 1.305351 31 O -0.388166 1.491397 32 O -0.380016 1.268796 33 O -0.375241 1.496509 34 O -0.349135 1.575601 35 O -0.341694 1.546151 36 O -0.317051 2.237304 37 O -0.306494 1.454054 38 O -0.304426 1.567174 39 O -0.263319 1.625503 40 O -0.254037 2.189486 41 O -0.232296 1.765810 42 V 0.014652 1.386307 43 V 0.076409 0.914684 44 V 0.090377 1.350038 45 V 0.118449 0.915370 46 V 0.120944 1.817265 47 V 0.138024 1.108757 48 V 0.138627 1.076005 49 V 0.140896 1.175046 50 V 0.159235 1.440244 51 V 0.160339 1.268310 52 V 0.164348 1.640215 53 V 0.181108 1.309792 54 V 0.183457 1.195499 55 V 0.193299 1.293621 56 V 0.203017 1.864237 57 V 0.209771 1.606392 58 V 0.220322 1.616141 59 V 0.225136 1.274999 60 V 0.232673 2.130779 61 V 0.239157 1.404538 62 V 0.253657 1.723525 63 V 0.287097 2.017764 64 V 0.305838 2.090842 65 V 0.343195 1.933146 66 V 0.408033 2.410741 67 V 0.412390 1.918152 68 V 0.482746 1.607611 69 V 0.506958 2.122411 70 V 0.526590 1.946938 71 V 0.533429 1.863215 72 V 0.535195 2.535945 73 V 0.560567 2.158470 74 V 0.565131 2.150280 75 V 0.580683 1.931198 76 V 0.598616 2.466565 77 V 0.604584 2.211988 78 V 0.615488 2.524667 79 V 0.636346 2.137666 80 V 0.642308 2.751909 81 V 0.655597 2.567423 82 V 0.685630 2.595806 83 V 0.686646 2.198757 84 V 0.706732 2.309870 85 V 0.730991 2.093318 86 V 0.748715 2.239175 87 V 0.792505 2.422603 88 V 0.804222 2.459426 89 V 0.819108 2.390635 90 V 0.821388 2.792954 91 V 0.840747 2.596887 92 V 0.842288 2.616832 93 V 0.850296 2.702206 94 V 0.852733 2.619089 95 V 0.859692 2.396032 96 V 0.867689 2.727239 97 V 0.885343 2.435805 98 V 0.891053 2.855562 99 V 0.900763 2.620503 100 V 0.915171 2.574329 101 V 0.933402 2.636538 102 V 0.947345 2.710845 103 V 0.952838 2.742675 104 V 0.972260 2.646010 105 V 0.983413 2.472674 106 V 1.016669 2.588839 107 V 1.062584 2.431444 108 V 1.108948 2.953693 109 V 1.115769 2.582025 110 V 1.144389 2.617843 111 V 1.173011 2.460264 112 V 1.190632 2.700098 113 V 1.213619 2.298726 114 V 1.262721 2.376101 115 V 1.282977 2.652592 116 V 1.303548 2.449387 117 V 1.394129 2.986293 118 V 1.394241 2.855528 119 V 1.478132 2.625455 120 V 1.489911 2.640379 121 V 1.509255 2.693660 122 V 1.585383 2.838674 123 V 1.621981 2.816921 124 V 1.643413 2.805937 125 V 1.684787 2.915511 126 V 1.704428 2.920818 127 V 1.708142 3.022676 128 V 1.710744 3.001719 129 V 1.749012 3.081674 130 V 1.752896 3.012484 131 V 1.760333 3.012259 132 V 1.804251 3.119755 133 V 1.827235 3.129019 134 V 1.830311 3.007385 135 V 1.863304 3.133846 136 V 1.867576 3.529046 137 V 1.921849 3.403063 138 V 1.954413 3.383495 139 V 1.962552 3.270993 140 V 1.965893 3.687122 141 V 1.984667 3.646776 142 V 2.026459 3.626878 143 V 2.033226 3.577938 144 V 2.059639 3.697547 145 V 2.061257 3.435439 146 V 2.101088 3.471447 147 V 2.103515 3.448340 148 V 2.135380 3.676607 149 V 2.209532 3.849346 150 V 2.219998 3.608397 151 V 2.227670 3.693748 152 V 2.240457 3.931169 153 V 2.270751 3.666338 154 V 2.290143 3.603360 155 V 2.300672 3.686041 156 V 2.360652 3.795552 157 V 2.393668 3.832392 158 V 2.404775 3.767030 159 V 2.435907 3.868940 160 V 2.438751 3.878746 161 V 2.468037 3.905487 162 V 2.477892 3.933408 163 V 2.542282 4.019856 164 V 2.594181 4.087612 165 V 2.614507 4.250322 166 V 2.657462 4.208841 167 V 2.663082 4.129373 168 V 2.693781 4.168843 169 V 2.695749 4.199906 170 V 2.700900 4.188364 171 V 2.748108 4.372070 172 V 2.776002 4.305866 173 V 2.842174 4.448656 174 V 2.868866 4.656325 175 V 2.892164 4.605708 176 V 2.927127 4.640471 177 V 2.974185 4.520308 178 V 3.134822 5.056648 179 V 4.000831 10.711684 180 V 4.173516 10.585720 181 V 4.180508 10.210344 182 V 4.268644 10.215491 183 V 4.300147 10.339912 184 V 4.429668 10.541539 185 V 4.432002 10.746362 186 V 4.564374 10.571721 187 V 4.566313 10.657346 188 V 4.719087 11.136519 189 V 4.982370 11.915073 Total kinetic energy from orbitals= 4.958027300755D+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 8 0.002094376 0.012019883 0.005372320 2 6 0.013406734 0.006355184 0.003681745 3 1 -0.006648027 -0.005531213 0.005124410 4 6 0.013406835 -0.006355200 0.003681854 5 1 -0.006648067 0.005531192 0.005124440 6 8 0.002094295 -0.012019867 0.005372349 7 6 -0.020027642 -0.000000002 -0.023117261 8 1 0.007758789 -0.000000001 -0.001547075 9 1 -0.001550902 0.000000003 0.008277491 10 6 0.000443538 -0.003018734 -0.006775190 11 1 0.000525091 -0.000149265 0.007337964 12 6 -0.001139157 0.001542696 -0.004366511 13 1 0.000212467 -0.008753117 -0.001314056 14 6 0.000443724 0.003018850 -0.006774798 15 1 0.000525107 0.000149284 0.007338000 16 6 -0.001139907 -0.001542902 -0.004367176 17 1 0.000212716 0.008753077 -0.001313930 18 6 -0.008725426 0.008365291 -0.000682552 19 1 0.001663697 -0.000834428 0.002905471 20 1 0.005076574 -0.001275141 -0.003090101 21 6 -0.008724993 -0.008365029 -0.000683043 22 1 0.001663763 0.000834339 0.002905463 23 1 0.005076415 0.001275098 -0.003089813 ------------------------------------------------------------------- Cartesian Forces: Max 0.023117261 RMS 0.006489432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013945378 RMS 0.002958338 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00622 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06870 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12318 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20528 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33779 Eigenvalues --- 0.33873 0.35849 0.36050 0.36215 0.36215 Eigenvalues --- 0.39017 0.39106 0.50956 RFO step: Lambda=-7.61202401D-03 EMin= 3.63940464D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204502 RMS(Int)= 0.00079932 Iteration 2 RMS(Cart)= 0.00077158 RMS(Int)= 0.00031595 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72871 -0.00600 0.00000 -0.01528 -0.01533 2.71338 R2 2.72092 -0.01395 0.00000 -0.03393 -0.03379 2.68713 R3 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R4 2.94547 -0.00408 0.00000 -0.01631 -0.01613 2.92933 R5 2.72871 -0.00600 0.00000 -0.01529 -0.01533 2.71338 R6 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R7 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R8 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R9 2.72092 -0.01395 0.00000 -0.03393 -0.03379 2.68713 R10 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R11 2.07545 -0.00358 0.00000 -0.01035 -0.01035 2.06510 R12 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R13 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R14 2.53483 -0.00474 0.00000 -0.01004 -0.01038 2.52445 R15 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R16 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R17 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R18 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R19 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R20 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R21 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R22 2.08711 -0.00601 0.00000 -0.01771 -0.01771 2.06940 R23 2.92251 0.00292 0.00000 0.01427 0.01425 2.93676 R24 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R25 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 A1 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88984 A2 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96312 A3 1.81350 0.00193 0.00000 0.04131 0.04210 1.85560 A4 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91442 A5 1.83189 -0.00147 0.00000 0.00240 0.00215 1.83404 A6 1.91425 0.00012 0.00000 -0.00346 -0.00357 1.91067 A7 1.94886 0.00294 0.00000 0.03686 0.03675 1.98561 A8 1.83189 -0.00147 0.00000 0.00240 0.00215 1.83404 A9 1.81350 0.00193 0.00000 0.04131 0.04210 1.85560 A10 1.94886 0.00294 0.00000 0.03686 0.03675 1.98561 A11 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96312 A12 1.91425 0.00012 0.00000 -0.00346 -0.00357 1.91067 A13 1.95560 -0.00292 0.00000 -0.03974 -0.04118 1.91442 A14 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88984 A15 1.85504 0.00453 0.00000 0.02618 0.02586 1.88089 A16 1.91523 0.00088 0.00000 0.00913 0.00885 1.92408 A17 1.87252 0.00105 0.00000 0.01729 0.01661 1.88913 A18 1.91523 0.00088 0.00000 0.00913 0.00885 1.92408 A19 1.87252 0.00105 0.00000 0.01729 0.01661 1.88913 A20 2.02534 -0.00739 0.00000 -0.07087 -0.07085 1.95449 A21 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A22 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A23 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A24 1.90120 -0.00118 0.00000 0.00102 0.00109 1.90229 A25 1.92728 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A26 1.85043 0.00147 0.00000 0.00688 0.00677 1.85719 A27 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A28 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A29 1.94970 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A30 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A31 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A32 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A33 1.90120 -0.00118 0.00000 0.00102 0.00108 1.90229 A34 1.92728 -0.00052 0.00000 -0.01256 -0.01264 1.91464 A35 1.85043 0.00147 0.00000 0.00688 0.00677 1.85719 A36 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A37 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A38 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A39 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A40 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A41 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A42 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A43 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A44 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A45 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A46 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A47 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A48 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A49 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A50 1.85322 -0.00006 0.00000 0.00517 0.00512 1.85834 D1 0.25937 -0.00073 0.00000 -0.01459 -0.01432 0.24504 D2 2.35865 -0.00077 0.00000 -0.02824 -0.02901 2.32964 D3 -1.81340 -0.00154 0.00000 -0.03115 -0.03126 -1.84466 D4 -0.42584 -0.00030 0.00000 0.01731 0.01715 -0.40869 D5 1.64394 0.00379 0.00000 0.04783 0.04800 1.69194 D6 -2.42475 -0.00415 0.00000 -0.02294 -0.02335 -2.44809 D7 1.97495 0.00132 0.00000 0.03660 0.03638 2.01133 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.21232 0.00402 0.00000 0.07969 0.07935 -2.13297 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.97495 -0.00132 0.00000 -0.03660 -0.03638 -2.01133 D12 2.09591 0.00271 0.00000 0.04309 0.04296 2.13888 D13 -2.09592 -0.00270 0.00000 -0.04309 -0.04296 -2.13888 D14 2.21232 -0.00402 0.00000 -0.07969 -0.07935 2.13297 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.35865 0.00077 0.00000 0.02824 0.02901 -2.32964 D17 -0.25937 0.00073 0.00000 0.01459 0.01432 -0.24504 D18 1.81340 0.00154 0.00000 0.03115 0.03126 1.84466 D19 -3.11078 -0.00161 0.00000 -0.06356 -0.06291 3.10950 D20 -0.95245 -0.00202 0.00000 -0.06751 -0.06693 -1.01938 D21 1.16239 -0.00346 0.00000 -0.08347 -0.08293 1.07946 D22 0.93850 0.00086 0.00000 0.00919 0.00915 0.94765 D23 3.09683 0.00044 0.00000 0.00524 0.00513 3.10196 D24 -1.07152 -0.00100 0.00000 -0.01072 -0.01087 -1.08239 D25 -1.08456 0.00085 0.00000 -0.01339 -0.01352 -1.09809 D26 1.07376 0.00043 0.00000 -0.01733 -0.01754 1.05622 D27 -3.09458 -0.00101 0.00000 -0.03330 -0.03354 -3.12812 D28 1.08456 -0.00085 0.00000 0.01339 0.01352 1.09809 D29 -1.07377 -0.00043 0.00000 0.01733 0.01754 -1.05622 D30 3.09459 0.00101 0.00000 0.03330 0.03354 3.12812 D31 -0.93850 -0.00086 0.00000 -0.00919 -0.00915 -0.94765 D32 -3.09683 -0.00044 0.00000 -0.00524 -0.00513 -3.10196 D33 1.07152 0.00100 0.00000 0.01072 0.01087 1.08239 D34 3.11078 0.00161 0.00000 0.06356 0.06291 -3.10950 D35 0.95245 0.00202 0.00000 0.06751 0.06693 1.01938 D36 -1.16239 0.00346 0.00000 0.08347 0.08293 -1.07946 D37 0.42584 0.00030 0.00000 -0.01731 -0.01715 0.40869 D38 -1.64394 -0.00379 0.00000 -0.04783 -0.04800 -1.69194 D39 2.42475 0.00415 0.00000 0.02294 0.02335 2.44809 D40 2.15193 -0.00089 0.00000 -0.00584 -0.00587 2.14606 D41 0.01233 0.00022 0.00000 0.00745 0.00753 0.01985 D42 -2.13550 0.00098 0.00000 0.00979 0.00983 -2.12567 D43 -0.98949 -0.00082 0.00000 -0.00798 -0.00801 -0.99750 D44 -3.12909 0.00028 0.00000 0.00531 0.00538 -3.12371 D45 1.00626 0.00105 0.00000 0.00764 0.00769 1.01395 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.14140 0.00007 0.00000 -0.00234 -0.00225 3.13953 D48 3.14140 -0.00007 0.00000 0.00234 0.00225 -3.13953 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.06438 0.00033 0.00000 0.01744 0.01754 -1.04684 D51 -3.09554 0.00048 0.00000 0.01627 0.01641 -3.07912 D52 1.07408 -0.00014 0.00000 0.00585 0.00608 1.08016 D53 -3.09393 0.00029 0.00000 0.00642 0.00624 -3.08769 D54 1.15810 0.00044 0.00000 0.00525 0.00512 1.16321 D55 -0.95547 -0.00018 0.00000 -0.00517 -0.00522 -0.96069 D56 1.03595 -0.00034 0.00000 0.00034 0.00034 1.03629 D57 -0.99521 -0.00019 0.00000 -0.00083 -0.00078 -0.99599 D58 -3.10878 -0.00081 0.00000 -0.01124 -0.01112 -3.11990 D59 0.98949 0.00082 0.00000 0.00798 0.00801 0.99750 D60 3.12909 -0.00028 0.00000 -0.00531 -0.00538 3.12371 D61 -1.00626 -0.00105 0.00000 -0.00764 -0.00769 -1.01395 D62 -2.15193 0.00089 0.00000 0.00584 0.00587 -2.14606 D63 -0.01233 -0.00022 0.00000 -0.00746 -0.00753 -0.01985 D64 2.13550 -0.00098 0.00000 -0.00978 -0.00983 2.12567 D65 -1.07408 0.00014 0.00000 -0.00585 -0.00608 -1.08016 D66 1.06438 -0.00033 0.00000 -0.01744 -0.01754 1.04684 D67 3.09554 -0.00048 0.00000 -0.01627 -0.01641 3.07912 D68 0.95547 0.00018 0.00000 0.00517 0.00522 0.96069 D69 3.09393 -0.00029 0.00000 -0.00642 -0.00624 3.08769 D70 -1.15810 -0.00044 0.00000 -0.00525 -0.00512 -1.16321 D71 3.10878 0.00081 0.00000 0.01124 0.01112 3.11990 D72 -1.03595 0.00034 0.00000 -0.00034 -0.00034 -1.03629 D73 0.99521 0.00019 0.00000 0.00083 0.00078 0.99599 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.13354 0.00110 0.00000 0.01923 0.01922 -2.11431 D76 2.10271 0.00001 0.00000 0.00347 0.00341 2.10613 D77 2.13353 -0.00110 0.00000 -0.01923 -0.01922 2.11431 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.04694 -0.00109 0.00000 -0.01576 -0.01581 -2.06275 D80 -2.10271 -0.00001 0.00000 -0.00347 -0.00341 -2.10613 D81 2.04694 0.00109 0.00000 0.01576 0.01581 2.06275 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013945 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178877 0.001800 NO RMS Displacement 0.032082 0.001200 NO Predicted change in Energy=-4.146885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.734625 -1.148696 -0.285947 2 6 0 0.435118 0.775068 -0.769030 3 1 0 0.349560 1.193897 -1.777637 4 6 0 0.435118 -0.775068 -0.769030 5 1 0 0.349560 -1.193898 -1.777636 6 8 0 1.734625 1.148696 -0.285947 7 6 0 2.343626 0.000000 0.289906 8 1 0 2.201638 0.000000 1.375094 9 1 0 3.401482 0.000000 0.015745 10 6 0 -0.621954 0.667940 1.485442 11 1 0 -0.554334 1.290357 2.373465 12 6 0 -0.729510 1.291108 0.110466 13 1 0 -0.708612 2.383648 0.145790 14 6 0 -0.621954 -0.667940 1.485442 15 1 0 -0.554334 -1.290357 2.373466 16 6 0 -0.729509 -1.291109 0.110466 17 1 0 -0.708612 -2.383648 0.145790 18 6 0 -2.041670 0.777032 -0.551340 19 1 0 -2.119908 1.169508 -1.573626 20 1 0 -2.903226 1.169705 -0.001131 21 6 0 -2.041670 -0.777032 -0.551340 22 1 0 -2.119908 -1.169508 -1.573626 23 1 0 -2.903226 -1.169706 -0.001131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.371277 0.000000 3 H 3.103432 1.095457 0.000000 4 C 1.435856 1.550136 2.213918 0.000000 5 H 2.036071 2.213918 2.387795 1.095457 0.000000 6 O 2.297392 1.435856 2.036071 2.371277 3.103432 7 C 1.421968 2.316134 3.110695 2.316134 3.110695 8 H 2.072839 2.884196 3.846465 2.884196 3.846465 9 H 2.046689 3.164793 3.735751 3.164793 3.735752 10 C 3.462868 2.492293 3.445019 2.877902 3.880459 11 H 4.273265 3.334639 4.249468 3.888480 4.921402 12 C 3.490236 1.547956 2.176872 2.529616 3.302208 13 H 4.316626 2.175441 2.496959 3.481738 4.197396 14 C 2.987040 2.877902 3.880459 2.492293 3.445019 15 H 3.511677 3.888480 4.921402 3.334639 4.249468 16 C 2.499877 2.529616 3.302208 1.547956 2.176872 17 H 2.771445 3.481738 4.197396 2.175441 2.496959 18 C 4.247265 2.486337 2.719478 2.931021 3.332619 19 H 4.678634 2.707604 2.478001 3.310123 3.424263 20 H 5.192857 3.448181 3.706369 3.939080 4.395817 21 C 3.803810 2.931021 3.332618 2.486337 2.719478 22 H 4.063985 3.310122 3.424263 2.707604 2.478001 23 H 4.646635 3.939080 4.395817 3.448180 3.706369 6 7 8 9 10 6 O 0.000000 7 C 1.421968 0.000000 8 H 2.072839 1.094437 0.000000 9 H 2.046689 1.092806 1.813134 0.000000 10 C 2.987040 3.266514 2.903618 4.335227 0.000000 11 H 3.511677 3.795315 3.202679 4.782504 1.086536 12 C 2.499877 3.338161 3.443527 4.329091 1.513429 13 H 2.771445 3.875397 3.957590 4.753058 2.178493 14 C 3.462868 3.266514 2.903618 4.335227 1.335881 15 H 4.273264 3.795314 3.202679 4.782504 2.151299 16 C 3.490236 3.338161 3.443526 4.329091 2.395830 17 H 4.316626 3.875397 3.957591 4.753058 3.333822 18 C 3.803810 4.532360 4.724467 5.527501 2.485151 19 H 4.063985 4.976308 5.360827 5.863412 3.442867 20 H 4.646635 5.383527 5.414965 6.412319 2.768731 21 C 4.247265 4.532360 4.724467 5.527501 2.872633 22 H 4.678633 4.976307 5.360827 5.863412 3.870140 23 H 5.192857 5.383527 5.414965 6.412319 3.284972 11 12 13 14 15 11 H 0.000000 12 C 2.269770 0.000000 13 H 2.486287 1.093310 0.000000 14 C 2.151299 2.395830 3.333822 0.000000 15 H 2.580714 3.437415 4.299378 1.086536 0.000000 16 C 3.437414 2.582217 3.674986 1.513429 2.269770 17 H 4.299378 3.674986 4.767296 2.178493 2.486287 18 C 3.321168 1.556928 2.200966 2.872633 3.878241 19 H 4.247959 2.187272 2.534223 3.870140 4.907290 20 H 3.342239 2.179962 2.512285 3.284972 4.148242 21 C 3.878241 2.537115 3.500419 2.485151 3.321168 22 H 4.907289 3.289986 4.192024 3.442867 4.247960 23 H 4.148242 3.285285 4.179024 2.768731 3.342239 16 17 18 19 20 16 C 0.000000 17 H 1.093310 0.000000 18 C 2.537116 3.500419 0.000000 19 H 3.289986 4.192024 1.097829 0.000000 20 H 3.285286 4.179023 1.095080 1.756795 0.000000 21 C 1.556928 2.200965 1.554064 2.200047 2.198817 22 H 2.187273 2.534223 2.200047 2.339016 2.925448 23 H 2.179962 2.512285 2.198816 2.925448 2.339411 21 22 23 21 C 0.000000 22 H 1.097829 0.000000 23 H 1.095080 1.756795 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 8 0 1.735702 -1.148696 -0.278020 2 6 0 0.439089 0.775068 -0.768816 3 1 0 0.359525 1.193897 -1.777914 4 6 0 0.439089 -0.775068 -0.768816 5 1 0 0.359525 -1.193898 -1.777913 6 8 0 1.735702 1.148696 -0.278020 7 6 0 2.341270 0.000000 0.301442 8 1 0 2.192837 0.000000 1.385767 9 1 0 3.400737 0.000000 0.033572 10 6 0 -0.631361 0.667940 1.479335 11 1 0 -0.569019 1.290357 2.367744 12 6 0 -0.730745 1.291108 0.103744 13 1 0 -0.710057 2.383648 0.139192 14 6 0 -0.631361 -0.667940 1.479335 15 1 0 -0.569019 -1.290357 2.367744 16 6 0 -0.730744 -1.291108 0.103744 17 1 0 -0.710057 -2.383648 0.139191 18 6 0 -2.038949 0.777032 -0.565847 19 1 0 -2.111112 1.169508 -1.588580 20 1 0 -2.903759 1.169705 -0.020768 21 6 0 -2.038949 -0.777032 -0.565847 22 1 0 -2.111111 -1.169508 -1.588580 23 1 0 -2.903759 -1.169705 -0.020768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391918 1.1590125 1.0566826 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1479411514 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.003123 0.000000 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.585294518 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 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 8 -0.003075563 0.005433768 0.001062228 2 6 0.005340018 0.002322955 0.001614872 3 1 -0.001180665 -0.000409109 -0.000774918 4 6 0.005340079 -0.002322932 0.001614913 5 1 -0.001180660 0.000409102 -0.000774927 6 8 -0.003075543 -0.005433756 0.001062251 7 6 -0.007297711 -0.000000004 -0.008430036 8 1 0.002039643 0.000000002 0.002533165 9 1 0.002176800 -0.000000001 0.002023206 10 6 0.000052272 0.003884551 -0.001276134 11 1 0.000087083 -0.001079448 0.000857553 12 6 -0.000114036 0.000417079 0.000885910 13 1 -0.000084576 0.000380042 -0.000025526 14 6 0.000052295 -0.003884550 -0.001275992 15 1 0.000087080 0.001079452 0.000857538 16 6 -0.000114252 -0.000417112 0.000885736 17 1 -0.000084523 -0.000380032 -0.000025477 18 6 -0.000730712 0.001048807 -0.000625291 19 1 0.000553715 -0.000229040 0.000030848 20 1 0.000693096 -0.000213426 0.000187245 21 6 -0.000730646 -0.001048803 -0.000625313 22 1 0.000553725 0.000229048 0.000030879 23 1 0.000693082 0.000213406 0.000187272 ------------------------------------------------------------------- Cartesian Forces: Max 0.008430036 RMS 0.002241631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005066692 RMS 0.000916461 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3728D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08345 Eigenvalues --- 0.08369 0.08823 0.09278 0.09752 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20625 0.23439 0.24218 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28052 Eigenvalues --- 0.30104 0.32000 0.32905 0.32975 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35909 0.36215 0.36248 Eigenvalues --- 0.38991 0.39050 0.51772 RFO step: Lambda=-5.08806605D-04 EMin= 3.65912799D-03 Quartic linear search produced a step of 0.16916. Iteration 1 RMS(Cart)= 0.00719045 RMS(Int)= 0.00008112 Iteration 2 RMS(Cart)= 0.00004978 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71338 -0.00507 -0.00259 -0.01318 -0.01578 2.69759 R2 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R3 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R4 2.92933 0.00012 -0.00273 0.00526 0.00253 2.93187 R5 2.71338 -0.00507 -0.00259 -0.01318 -0.01578 2.69759 R6 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R7 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R8 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R9 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R10 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R11 2.06510 0.00160 -0.00175 0.00659 0.00484 2.06994 R12 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R13 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R14 2.52445 0.00257 -0.00176 0.00619 0.00438 2.52883 R15 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R16 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R17 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R18 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R19 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R20 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R21 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R22 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R23 2.93676 0.00115 0.00241 0.00265 0.00506 2.94182 R24 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R25 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 A1 1.88984 0.00050 -0.00174 0.00340 0.00172 1.89155 A2 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A3 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A4 1.91442 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A5 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A6 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A7 1.98561 0.00004 0.00622 -0.00611 0.00010 1.98571 A8 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A9 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A10 1.98561 0.00004 0.00622 -0.00611 0.00010 1.98571 A11 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A12 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A13 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90744 A14 1.88984 0.00050 -0.00174 0.00340 0.00172 1.89155 A15 1.88089 0.00036 0.00437 -0.00001 0.00428 1.88518 A16 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A17 1.88913 0.00061 0.00281 0.00615 0.00877 1.89791 A18 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A19 1.88913 0.00061 0.00281 0.00615 0.00877 1.89791 A20 1.95449 -0.00240 -0.01199 -0.01947 -0.03143 1.92305 A21 2.10723 0.00143 0.00510 0.00592 0.01102 2.11826 A22 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A23 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A24 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A25 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A26 1.85719 -0.00085 0.00115 -0.00791 -0.00679 1.85041 A27 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A28 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A29 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A30 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A31 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A32 2.10723 0.00143 0.00510 0.00592 0.01102 2.11826 A33 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A34 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A35 1.85719 -0.00085 0.00115 -0.00791 -0.00679 1.85041 A36 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A37 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A38 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A39 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A40 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A41 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A42 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A43 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A44 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A45 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A46 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A47 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A48 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A49 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A50 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 D1 0.24504 -0.00013 -0.00242 -0.00192 -0.00429 0.24076 D2 2.32964 -0.00029 -0.00491 -0.00169 -0.00674 2.32290 D3 -1.84466 -0.00018 -0.00529 0.00019 -0.00510 -1.84977 D4 -0.40869 0.00004 0.00290 0.00302 0.00590 -0.40279 D5 1.69194 0.00109 0.00812 0.01016 0.01833 1.71028 D6 -2.44809 -0.00119 -0.00395 -0.00745 -0.01151 -2.45961 D7 2.01133 0.00046 0.00615 0.00662 0.01272 2.02406 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.13297 0.00033 0.01342 -0.00085 0.01250 -2.12047 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.01133 -0.00046 -0.00615 -0.00662 -0.01272 -2.02406 D12 2.13888 -0.00013 0.00727 -0.00747 -0.00022 2.13865 D13 -2.13888 0.00013 -0.00727 0.00747 0.00022 -2.13865 D14 2.13297 -0.00033 -0.01342 0.00085 -0.01250 2.12047 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.32964 0.00029 0.00491 0.00169 0.00674 -2.32290 D17 -0.24504 0.00013 0.00242 0.00192 0.00429 -0.24076 D18 1.84466 0.00018 0.00529 -0.00019 0.00510 1.84977 D19 3.10950 -0.00043 -0.01064 -0.00462 -0.01514 3.09436 D20 -1.01938 -0.00024 -0.01132 0.00040 -0.01081 -1.03019 D21 1.07946 -0.00031 -0.01403 0.00010 -0.01383 1.06563 D22 0.94765 -0.00020 0.00155 -0.00414 -0.00260 0.94505 D23 3.10196 0.00000 0.00087 0.00089 0.00173 3.10369 D24 -1.08239 -0.00008 -0.00184 0.00058 -0.00129 -1.08367 D25 -1.09809 0.00033 -0.00229 0.00127 -0.00103 -1.09912 D26 1.05622 0.00053 -0.00297 0.00629 0.00329 1.05951 D27 -3.12812 0.00045 -0.00567 0.00599 0.00028 -3.12785 D28 1.09809 -0.00033 0.00229 -0.00127 0.00103 1.09912 D29 -1.05622 -0.00053 0.00297 -0.00629 -0.00329 -1.05951 D30 3.12812 -0.00045 0.00567 -0.00599 -0.00028 3.12785 D31 -0.94765 0.00020 -0.00155 0.00414 0.00260 -0.94505 D32 -3.10196 0.00000 -0.00087 -0.00088 -0.00173 -3.10369 D33 1.08239 0.00008 0.00184 -0.00058 0.00129 1.08367 D34 -3.10950 0.00043 0.01064 0.00462 0.01514 -3.09436 D35 1.01938 0.00024 0.01132 -0.00040 0.01081 1.03019 D36 -1.07946 0.00031 0.01403 -0.00010 0.01383 -1.06563 D37 0.40869 -0.00004 -0.00290 -0.00302 -0.00590 0.40279 D38 -1.69194 -0.00109 -0.00812 -0.01016 -0.01833 -1.71028 D39 2.44809 0.00119 0.00395 0.00745 0.01151 2.45961 D40 2.14606 0.00042 -0.00099 0.00301 0.00201 2.14807 D41 0.01985 0.00001 0.00127 -0.00289 -0.00160 0.01825 D42 -2.12567 -0.00044 0.00166 -0.00703 -0.00536 -2.13104 D43 -0.99750 0.00044 -0.00136 0.00401 0.00265 -0.99485 D44 -3.12371 0.00002 0.00091 -0.00189 -0.00096 -3.12466 D45 1.01395 -0.00042 0.00130 -0.00602 -0.00472 1.00924 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.13953 0.00002 -0.00038 0.00107 0.00070 3.14023 D48 -3.13953 -0.00002 0.00038 -0.00107 -0.00070 -3.14023 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.04684 0.00000 0.00297 0.00097 0.00395 -1.04289 D51 -3.07912 -0.00012 0.00278 -0.00178 0.00102 -3.07810 D52 1.08016 -0.00006 0.00103 -0.00017 0.00090 1.08106 D53 -3.08769 0.00032 0.00106 0.00673 0.00776 -3.07993 D54 1.16321 0.00021 0.00087 0.00399 0.00483 1.16805 D55 -0.96069 0.00027 -0.00088 0.00560 0.00471 -0.95598 D56 1.03629 0.00001 0.00006 0.00205 0.00211 1.03840 D57 -0.99599 -0.00011 -0.00013 -0.00069 -0.00081 -0.99681 D58 -3.11990 -0.00004 -0.00188 0.00092 -0.00094 -3.12083 D59 0.99750 -0.00044 0.00136 -0.00401 -0.00266 0.99485 D60 3.12371 -0.00002 -0.00091 0.00188 0.00095 3.12466 D61 -1.01395 0.00042 -0.00130 0.00602 0.00472 -1.00924 D62 -2.14606 -0.00042 0.00099 -0.00301 -0.00201 -2.14807 D63 -0.01985 -0.00001 -0.00127 0.00289 0.00160 -0.01825 D64 2.12567 0.00044 -0.00166 0.00703 0.00536 2.13104 D65 -1.08016 0.00006 -0.00103 0.00017 -0.00090 -1.08106 D66 1.04684 0.00000 -0.00297 -0.00096 -0.00395 1.04289 D67 3.07912 0.00012 -0.00278 0.00178 -0.00102 3.07810 D68 0.96069 -0.00027 0.00088 -0.00560 -0.00471 0.95598 D69 3.08769 -0.00032 -0.00106 -0.00673 -0.00776 3.07993 D70 -1.16321 -0.00021 -0.00087 -0.00399 -0.00483 -1.16805 D71 3.11990 0.00004 0.00188 -0.00092 0.00094 3.12083 D72 -1.03629 -0.00001 -0.00006 -0.00205 -0.00211 -1.03840 D73 0.99599 0.00011 0.00013 0.00069 0.00081 0.99681 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.11431 0.00015 0.00325 0.00143 0.00468 -2.10963 D76 2.10613 -0.00021 0.00058 -0.00320 -0.00263 2.10349 D77 2.11431 -0.00015 -0.00325 -0.00143 -0.00468 2.10963 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06275 -0.00036 -0.00267 -0.00463 -0.00732 -2.07006 D80 -2.10613 0.00021 -0.00058 0.00320 0.00263 -2.10349 D81 2.06275 0.00036 0.00267 0.00463 0.00732 2.07006 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005067 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029416 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.565545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.726563 -1.144032 -0.286331 2 6 0 0.433467 0.775738 -0.765946 3 1 0 0.333994 1.187331 -1.776823 4 6 0 0.433467 -0.775738 -0.765946 5 1 0 0.333994 -1.187332 -1.776823 6 8 0 1.726563 1.144032 -0.286331 7 6 0 2.334358 0.000000 0.280358 8 1 0 2.213447 0.000000 1.371930 9 1 0 3.397823 0.000000 0.017925 10 6 0 -0.621731 0.669099 1.486685 11 1 0 -0.552823 1.280441 2.383110 12 6 0 -0.729148 1.294301 0.113784 13 1 0 -0.709355 2.386723 0.147679 14 6 0 -0.621731 -0.669099 1.486685 15 1 0 -0.552823 -1.280441 2.383110 16 6 0 -0.729148 -1.294302 0.113785 17 1 0 -0.709355 -2.386723 0.147680 18 6 0 -2.036991 0.778371 -0.554759 19 1 0 -2.104893 1.169441 -1.577686 20 1 0 -2.898435 1.171670 -0.007994 21 6 0 -2.036991 -0.778372 -0.554759 22 1 0 -2.104893 -1.169442 -1.577686 23 1 0 -2.898435 -1.171670 -0.007994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363820 0.000000 3 H 3.097753 1.095982 0.000000 4 C 1.427504 1.551476 2.210296 0.000000 5 H 2.040268 2.210296 2.374663 1.095982 0.000000 6 O 2.288065 1.427504 2.040268 2.363820 3.097753 7 C 1.413987 2.304324 3.105351 2.304324 3.105351 8 H 2.072605 2.888011 3.854445 2.888011 3.854445 9 H 2.048046 3.162852 3.744052 3.162852 3.744052 10 C 3.456228 2.489811 3.439834 2.876689 3.874303 11 H 4.266097 3.338270 4.254428 3.888083 4.917458 12 C 3.483688 1.547420 2.171661 2.531929 3.295932 13 H 4.311415 2.176241 2.496163 3.484525 4.191199 14 C 2.980542 2.876689 3.874303 2.489811 3.439834 15 H 3.512851 3.888084 4.917458 3.338270 4.254428 16 C 2.492628 2.531929 3.295932 1.547420 2.171661 17 H 2.768817 3.484525 4.191199 2.176241 2.496163 18 C 4.234623 2.479470 2.698566 2.926264 3.313457 19 H 4.658306 2.693918 2.447068 3.299381 3.397382 20 H 5.179822 3.439888 3.684779 3.932997 4.375185 21 C 3.790792 2.926263 3.313457 2.479469 2.698566 22 H 4.043303 3.299381 3.397381 2.693918 2.447068 23 H 4.633449 3.932997 4.375185 3.439888 3.684779 6 7 8 9 10 6 O 0.000000 7 C 1.413987 0.000000 8 H 2.072605 1.098248 0.000000 9 H 2.048046 1.095367 1.798909 0.000000 10 C 2.980542 3.262112 2.915321 4.331485 0.000000 11 H 3.512851 3.794326 3.211583 4.779251 1.087228 12 C 2.492628 3.329870 3.452103 4.326234 1.512373 13 H 2.768816 3.870173 3.967116 4.752073 2.179643 14 C 3.456228 3.262113 2.915321 4.331485 1.338198 15 H 4.266097 3.794326 3.211583 4.779251 2.146866 16 C 3.483688 3.329870 3.452103 4.326234 2.398194 17 H 4.311415 3.870173 3.967116 4.752073 3.337463 18 C 3.790792 4.517961 4.731196 5.520057 2.486442 19 H 4.043303 4.952461 5.358721 5.847517 3.441000 20 H 4.633449 5.370110 5.422946 6.404401 2.769481 21 C 4.234623 4.517961 4.731196 5.520057 2.875000 22 H 4.658306 4.952461 5.358721 5.847517 3.869156 23 H 5.179822 5.370110 5.422946 6.404401 3.287230 11 12 13 14 15 11 H 0.000000 12 C 2.276208 0.000000 13 H 2.499102 1.093126 0.000000 14 C 2.146866 2.398194 3.337463 0.000000 15 H 2.560881 3.436601 4.297644 1.087228 0.000000 16 C 3.436601 2.588603 3.681233 1.512373 2.276208 17 H 4.297644 3.681233 4.773445 2.179643 2.499103 18 C 3.329550 1.556787 2.200643 2.875000 3.882336 19 H 4.255485 2.183881 2.531044 3.869156 4.909048 20 H 3.351285 2.176161 2.508517 3.287230 4.151159 21 C 3.882336 2.540349 3.503406 2.486442 3.329550 22 H 4.909048 3.289951 4.191744 3.441000 4.255485 23 H 4.151159 3.286586 4.180725 2.769481 3.351285 16 17 18 19 20 16 C 0.000000 17 H 1.093126 0.000000 18 C 2.540349 3.503406 0.000000 19 H 3.289951 4.191744 1.097236 0.000000 20 H 3.286586 4.180725 1.093491 1.758877 0.000000 21 C 1.556787 2.200643 1.556743 2.201128 2.200841 22 H 2.183881 2.531044 2.201128 2.338883 2.928215 23 H 2.176161 2.508517 2.200841 2.928215 2.343340 21 22 23 21 C 0.000000 22 H 1.097236 0.000000 23 H 1.093491 1.758877 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 8 0 1.729154 -1.144032 -0.278240 2 6 0 0.438951 0.775738 -0.765583 3 1 0 0.345527 1.187331 -1.777037 4 6 0 0.438951 -0.775738 -0.765583 5 1 0 0.345527 -1.187331 -1.777037 6 8 0 1.729154 1.144032 -0.278240 7 6 0 2.333548 0.000000 0.292074 8 1 0 2.206109 0.000000 1.382903 9 1 0 3.398564 0.000000 0.036009 10 6 0 -0.629705 0.669099 1.480694 11 1 0 -0.566162 1.280441 2.377516 12 6 0 -0.728907 1.294301 0.107176 13 1 0 -0.709317 2.386723 0.141189 14 6 0 -0.629705 -0.669099 1.480694 15 1 0 -0.566162 -1.280441 2.377516 16 6 0 -0.728907 -1.294301 0.107176 17 1 0 -0.709317 -2.386723 0.141189 18 6 0 -2.032727 0.778371 -0.569180 19 1 0 -2.094508 1.169442 -1.592495 20 1 0 -2.897427 1.171670 -0.027578 21 6 0 -2.032727 -0.778371 -0.569180 22 1 0 -2.094507 -1.169442 -1.592495 23 1 0 -2.897427 -1.171670 -0.027578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387982 1.1642236 1.0614588 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1336785508 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.585670325 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 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 8 -0.001058844 0.001004193 -0.000148081 2 6 0.001284920 0.001192576 0.000418274 3 1 0.000100908 0.000153511 -0.000575696 4 6 0.001284947 -0.001192579 0.000418272 5 1 0.000100904 -0.000153512 -0.000575701 6 8 -0.001058827 -0.001004192 -0.000148081 7 6 0.000270605 0.000000000 -0.000764725 8 1 0.000104276 0.000000001 0.000759239 9 1 0.000711212 -0.000000001 -0.000119131 10 6 -0.000160998 0.001030122 -0.000225998 11 1 0.000027286 -0.000409698 -0.000182567 12 6 -0.000287325 -0.000624117 0.000754574 13 1 0.000008604 0.000486017 0.000036141 14 6 -0.000160983 -0.001030111 -0.000225991 15 1 0.000027283 0.000409695 -0.000182573 16 6 -0.000287344 0.000624125 0.000754568 17 1 0.000008608 -0.000486017 0.000036138 18 6 0.000020336 -0.000312614 -0.000024957 19 1 -0.000016198 -0.000056628 -0.000164568 20 1 -0.000461756 -0.000083669 0.000175187 21 6 0.000020335 0.000312586 -0.000024921 22 1 -0.000016208 0.000056634 -0.000164572 23 1 -0.000461743 0.000083677 0.000175168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284947 RMS 0.000528791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845624 RMS 0.000256547 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5717D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08821 0.09070 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14940 0.16000 Eigenvalues --- 0.16846 0.18518 0.20518 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27657 0.28067 Eigenvalues --- 0.30092 0.32585 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33835 Eigenvalues --- 0.34083 0.35495 0.35902 0.36215 0.36487 Eigenvalues --- 0.37868 0.39061 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24321638D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07028 -0.07028 Iteration 1 RMS(Cart)= 0.00577239 RMS(Int)= 0.00002397 Iteration 2 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R2 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R3 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R4 2.93187 0.00063 0.00018 0.00268 0.00285 2.93472 R5 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R6 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R7 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R8 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R9 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R10 2.07539 0.00075 0.00051 0.00221 0.00272 2.07810 R11 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R12 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R13 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R14 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R15 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R16 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R17 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R18 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R19 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R20 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R21 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R22 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R23 2.94182 -0.00027 0.00036 -0.00129 -0.00093 2.94089 R24 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R25 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 A1 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A2 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A3 1.87048 -0.00010 0.00105 -0.00090 0.00014 1.87062 A4 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A5 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A6 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A7 1.98571 0.00045 0.00001 0.00327 0.00328 1.98899 A8 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A9 1.87048 -0.00010 0.00105 -0.00090 0.00014 1.87062 A10 1.98571 0.00045 0.00001 0.00327 0.00328 1.98899 A11 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A12 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A13 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A14 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A15 1.88518 -0.00064 0.00030 -0.00122 -0.00095 1.88423 A16 1.92945 0.00011 0.00038 0.00007 0.00045 1.92990 A17 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A18 1.92945 0.00011 0.00038 0.00007 0.00045 1.92990 A19 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A20 1.92305 -0.00013 -0.00221 -0.00172 -0.00393 1.91913 A21 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A22 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A23 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A24 1.90095 0.00010 -0.00009 0.00045 0.00036 1.90130 A25 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A26 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A27 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A28 1.88862 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A29 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A30 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A31 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A32 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A33 1.90095 0.00010 -0.00009 0.00045 0.00035 1.90130 A34 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A35 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A36 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A37 1.88862 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A38 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A39 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A40 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A41 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A42 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A43 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A44 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A45 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A46 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A47 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A48 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A49 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A50 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 D1 0.24076 -0.00007 -0.00030 -0.00736 -0.00767 0.23309 D2 2.32290 -0.00017 -0.00047 -0.00922 -0.00971 2.31319 D3 -1.84977 0.00005 -0.00036 -0.00748 -0.00784 -1.85761 D4 -0.40279 0.00028 0.00041 0.01304 0.01345 -0.38934 D5 1.71028 0.00008 0.00129 0.01240 0.01368 1.72396 D6 -2.45961 0.00016 -0.00081 0.01123 0.01042 -2.44918 D7 2.02406 -0.00024 0.00089 -0.00199 -0.00110 2.02296 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.12047 0.00005 0.00088 0.00090 0.00178 -2.11870 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.02406 0.00024 -0.00089 0.00199 0.00110 -2.02296 D12 2.13865 0.00029 -0.00002 0.00289 0.00287 2.14153 D13 -2.13865 -0.00029 0.00002 -0.00289 -0.00287 -2.14153 D14 2.12047 -0.00005 -0.00088 -0.00090 -0.00178 2.11870 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.32290 0.00017 0.00047 0.00922 0.00971 -2.31319 D17 -0.24076 0.00007 0.00030 0.00736 0.00767 -0.23309 D18 1.84977 -0.00005 0.00036 0.00748 0.00784 1.85761 D19 3.09436 -0.00007 -0.00106 -0.00132 -0.00238 3.09197 D20 -1.03019 -0.00005 -0.00076 -0.00168 -0.00244 -1.03263 D21 1.06563 0.00003 -0.00097 -0.00143 -0.00240 1.06324 D22 0.94505 -0.00005 -0.00018 0.00021 0.00002 0.94508 D23 3.10369 -0.00004 0.00012 -0.00015 -0.00003 3.10366 D24 -1.08367 0.00004 -0.00009 0.00011 0.00001 -1.08366 D25 -1.09912 0.00010 -0.00007 -0.00014 -0.00021 -1.09933 D26 1.05951 0.00012 0.00023 -0.00050 -0.00026 1.05925 D27 -3.12785 0.00020 0.00002 -0.00025 -0.00022 -3.12807 D28 1.09912 -0.00010 0.00007 0.00014 0.00021 1.09933 D29 -1.05951 -0.00012 -0.00023 0.00050 0.00026 -1.05925 D30 3.12785 -0.00020 -0.00002 0.00025 0.00022 3.12807 D31 -0.94505 0.00005 0.00018 -0.00021 -0.00002 -0.94508 D32 -3.10369 0.00004 -0.00012 0.00015 0.00003 -3.10366 D33 1.08367 -0.00004 0.00009 -0.00011 -0.00001 1.08366 D34 -3.09436 0.00007 0.00106 0.00132 0.00238 -3.09197 D35 1.03019 0.00005 0.00076 0.00168 0.00244 1.03263 D36 -1.06563 -0.00003 0.00097 0.00143 0.00240 -1.06324 D37 0.40279 -0.00028 -0.00041 -0.01304 -0.01345 0.38934 D38 -1.71028 -0.00008 -0.00129 -0.01240 -0.01368 -1.72396 D39 2.45961 -0.00016 0.00081 -0.01123 -0.01042 2.44918 D40 2.14807 -0.00007 0.00014 -0.00219 -0.00205 2.14601 D41 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D42 -2.13104 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D43 -0.99485 -0.00008 0.00019 -0.00083 -0.00064 -0.99548 D44 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D45 1.00924 0.00001 -0.00033 0.00042 0.00009 1.00933 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14150 D48 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14150 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.04289 0.00010 0.00028 0.00143 0.00171 -1.04118 D51 -3.07810 -0.00004 0.00007 -0.00062 -0.00054 -3.07864 D52 1.08106 0.00010 0.00006 0.00051 0.00057 1.08163 D53 -3.07993 0.00001 0.00055 0.00063 0.00117 -3.07876 D54 1.16805 -0.00013 0.00034 -0.00142 -0.00108 1.16697 D55 -0.95598 0.00001 0.00033 -0.00030 0.00004 -0.95594 D56 1.03840 0.00008 0.00015 0.00162 0.00177 1.04017 D57 -0.99681 -0.00006 -0.00006 -0.00043 -0.00049 -0.99729 D58 -3.12083 0.00008 -0.00007 0.00069 0.00063 -3.12020 D59 0.99485 0.00008 -0.00019 0.00083 0.00064 0.99548 D60 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D61 -1.00924 -0.00001 0.00033 -0.00042 -0.00009 -1.00933 D62 -2.14807 0.00007 -0.00014 0.00219 0.00205 -2.14601 D63 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D64 2.13104 -0.00002 0.00038 0.00094 0.00132 2.13236 D65 -1.08106 -0.00010 -0.00006 -0.00051 -0.00057 -1.08163 D66 1.04289 -0.00010 -0.00028 -0.00143 -0.00171 1.04118 D67 3.07810 0.00004 -0.00007 0.00062 0.00054 3.07864 D68 0.95598 -0.00001 -0.00033 0.00030 -0.00004 0.95594 D69 3.07993 -0.00001 -0.00055 -0.00063 -0.00117 3.07876 D70 -1.16805 0.00013 -0.00034 0.00142 0.00108 -1.16697 D71 3.12083 -0.00008 0.00007 -0.00069 -0.00063 3.12020 D72 -1.03840 -0.00008 -0.00015 -0.00162 -0.00177 -1.04017 D73 0.99681 0.00006 0.00006 0.00043 0.00049 0.99729 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10963 -0.00002 0.00033 0.00010 0.00043 -2.10920 D76 2.10349 0.00009 -0.00019 0.00133 0.00114 2.10464 D77 2.10963 0.00002 -0.00033 -0.00010 -0.00043 2.10920 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.07006 0.00011 -0.00051 0.00123 0.00072 -2.06935 D80 -2.10349 -0.00009 0.00019 -0.00133 -0.00114 -2.10464 D81 2.07006 -0.00011 0.00051 -0.00123 -0.00072 2.06935 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045445 0.001800 NO RMS Displacement 0.005772 0.001200 NO Predicted change in Energy=-3.114528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.727007 -1.142973 -0.282914 2 6 0 0.435009 0.776493 -0.761891 3 1 0 0.336350 1.187007 -1.774255 4 6 0 0.435009 -0.776493 -0.761890 5 1 0 0.336350 -1.187008 -1.774255 6 8 0 1.727007 1.142973 -0.282914 7 6 0 2.342744 0.000000 0.275221 8 1 0 2.237496 0.000000 1.369858 9 1 0 3.404640 0.000000 0.001273 10 6 0 -0.627999 0.669317 1.488059 11 1 0 -0.560113 1.277850 2.385935 12 6 0 -0.731611 1.294431 0.115899 13 1 0 -0.712429 2.387504 0.150307 14 6 0 -0.627999 -0.669317 1.488059 15 1 0 -0.560113 -1.277850 2.385935 16 6 0 -0.731611 -1.294432 0.115900 17 1 0 -0.712429 -2.387505 0.150307 18 6 0 -2.038579 0.778125 -0.556081 19 1 0 -2.103669 1.168186 -1.579716 20 1 0 -2.902943 1.169685 -0.011694 21 6 0 -2.038579 -0.778126 -0.556081 22 1 0 -2.103669 -1.168187 -1.579716 23 1 0 -2.902943 -1.169685 -0.011694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.362843 0.000000 3 H 3.096262 1.096876 0.000000 4 C 1.425828 1.552986 2.211323 0.000000 5 H 2.039599 2.211323 2.374015 1.096876 0.000000 6 O 2.285946 1.425828 2.039599 2.362843 3.096262 7 C 1.413165 2.306078 3.104023 2.306078 3.104023 8 H 2.073316 2.897629 3.861190 2.897628 3.861190 9 H 2.049781 3.162921 3.738434 3.162921 3.738434 10 C 3.459305 2.490732 3.441026 2.877955 3.875384 11 H 4.267793 3.339226 4.256651 3.888367 4.917961 12 C 3.484939 1.549122 2.173652 2.533821 3.297084 13 H 4.313097 2.178090 2.499013 3.487062 4.192972 14 C 2.984417 2.877955 3.875384 2.490732 3.441026 15 H 3.517366 3.888367 4.917961 3.339226 4.256651 16 C 2.495355 2.533821 3.297084 1.549122 2.173652 17 H 2.772614 3.487062 4.192972 2.178090 2.499013 18 C 4.236140 2.482137 2.700263 2.928795 3.314511 19 H 4.658029 2.695765 2.447834 3.300834 3.396833 20 H 5.182508 3.443737 3.687810 3.936030 4.376487 21 C 3.793069 2.928795 3.314511 2.482137 2.700263 22 H 4.044306 3.300834 3.396833 2.695765 2.447834 23 H 4.637964 3.936030 4.376487 3.443737 3.687810 6 7 8 9 10 6 O 0.000000 7 C 1.413165 0.000000 8 H 2.073316 1.099685 0.000000 9 H 2.049781 1.096664 1.798680 0.000000 10 C 2.984417 3.277846 2.944999 4.349793 0.000000 11 H 3.517366 3.809802 3.239125 4.799873 1.086785 12 C 2.495355 3.339550 3.473264 4.335582 1.511398 13 H 2.772614 3.879416 3.986169 4.761581 2.179192 14 C 3.459305 3.277846 2.944999 4.349793 1.338634 15 H 4.267792 3.809802 3.239125 4.799873 2.145285 16 C 3.484939 3.339550 3.473264 4.335582 2.397887 17 H 4.313096 3.879416 3.986169 4.761581 3.337794 18 C 3.793069 4.526869 4.753897 5.526732 2.485977 19 H 4.044306 4.957423 5.376836 5.848560 3.440598 20 H 4.637964 5.382167 5.449859 6.415134 2.770379 21 C 4.236140 4.526869 4.753897 5.526732 2.874601 22 H 4.658029 4.957423 5.376835 5.848560 3.868496 23 H 5.182508 5.382167 5.449859 6.415134 3.287333 11 12 13 14 15 11 H 0.000000 12 C 2.276565 0.000000 13 H 2.500513 1.093783 0.000000 14 C 2.145285 2.397887 3.337794 0.000000 15 H 2.555700 3.434982 4.296051 1.086785 0.000000 16 C 3.434982 2.588863 3.682147 1.511398 2.276565 17 H 4.296051 3.682147 4.775009 2.179192 2.500513 18 C 3.330322 1.557657 2.201763 2.874601 3.881797 19 H 4.256874 2.184855 2.532837 3.868496 4.908364 20 H 3.353979 2.178652 2.511510 3.287333 4.150651 21 C 3.881797 2.540711 3.504122 2.485977 3.330322 22 H 4.908364 3.289702 4.191833 3.440598 4.256874 23 H 4.150651 3.286766 4.180693 2.770379 3.353979 16 17 18 19 20 16 C 0.000000 17 H 1.093783 0.000000 18 C 2.540711 3.504122 0.000000 19 H 3.289702 4.191833 1.097366 0.000000 20 H 3.286766 4.180693 1.093984 1.759981 0.000000 21 C 1.557657 2.201763 1.556251 2.200044 2.199419 22 H 2.184855 2.532837 2.200044 2.336373 2.926290 23 H 2.178652 2.511510 2.199420 2.926290 2.339370 21 22 23 21 C 0.000000 22 H 1.097366 0.000000 23 H 1.093984 1.759981 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 8 0 1.730302 -1.142973 -0.274366 2 6 0 0.441610 0.776493 -0.762167 3 1 0 0.349876 1.187008 -1.775182 4 6 0 0.441610 -0.776493 -0.762167 5 1 0 0.349876 -1.187008 -1.775182 6 8 0 1.730302 1.142973 -0.274366 7 6 0 2.342209 0.000000 0.287966 8 1 0 2.229478 0.000000 1.381857 9 1 0 3.405953 0.000000 0.021285 10 6 0 -0.636759 0.669317 1.480461 11 1 0 -0.575014 1.277850 2.378780 12 6 0 -0.730986 1.294431 0.107625 13 1 0 -0.712039 2.387505 0.142163 14 6 0 -0.636759 -0.669317 1.480461 15 1 0 -0.575014 -1.277850 2.378780 16 6 0 -0.730986 -1.294431 0.107625 17 1 0 -0.712039 -2.387505 0.142163 18 6 0 -2.033328 0.778125 -0.573277 19 1 0 -2.091417 1.168186 -1.597333 20 1 0 -2.901394 1.169685 -0.034813 21 6 0 -2.033328 -0.778125 -0.573277 22 1 0 -2.091416 -1.168186 -1.597333 23 1 0 -2.901394 -1.169685 -0.034813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401214 1.1612030 1.0588841 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8119242382 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000691 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.585701005 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 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 8 -0.000521020 -0.000200005 0.000155708 2 6 0.000250577 0.000267877 -0.000239402 3 1 0.000015775 0.000036072 -0.000066593 4 6 0.000250585 -0.000267878 -0.000239401 5 1 0.000015776 -0.000036070 -0.000066593 6 8 -0.000521012 0.000200004 0.000155708 7 6 0.000236066 0.000000002 0.000267556 8 1 -0.000110120 0.000000000 0.000057601 9 1 -0.000063247 0.000000000 -0.000272922 10 6 0.000130935 0.000139866 -0.000073773 11 1 -0.000003261 -0.000024562 -0.000076591 12 6 -0.000091193 0.000002562 0.000342763 13 1 -0.000005211 0.000089865 -0.000029073 14 6 0.000130926 -0.000139866 -0.000073783 15 1 -0.000003262 0.000024559 -0.000076592 16 6 -0.000091184 -0.000002556 0.000342776 17 1 -0.000005214 -0.000089866 -0.000029075 18 6 0.000250220 -0.000136897 -0.000058961 19 1 -0.000038979 0.000046465 -0.000024519 20 1 -0.000019199 0.000070083 0.000044319 21 6 0.000250222 0.000136889 -0.000058945 22 1 -0.000038982 -0.000046464 -0.000024523 23 1 -0.000019198 -0.000070080 0.000044315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521020 RMS 0.000163646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389260 RMS 0.000088604 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-05 DEPred=-3.11D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2477D-01 Trust test= 9.85D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01053 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07810 0.08233 Eigenvalues --- 0.08376 0.08836 0.09662 0.10132 0.10201 Eigenvalues --- 0.11745 0.12148 0.12403 0.15060 0.16000 Eigenvalues --- 0.16866 0.18519 0.21745 0.23610 0.24235 Eigenvalues --- 0.25347 0.25538 0.27290 0.28069 0.28748 Eigenvalues --- 0.29837 0.32515 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33759 Eigenvalues --- 0.33924 0.34910 0.35921 0.36215 0.36249 Eigenvalues --- 0.37304 0.39088 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00326870D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98059 0.03844 -0.01903 Iteration 1 RMS(Cart)= 0.00124853 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R2 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R3 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R4 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93650 R5 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R6 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R7 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R8 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R9 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R10 2.07810 0.00007 0.00008 0.00042 0.00050 2.07861 R11 2.07239 0.00001 0.00004 0.00025 0.00029 2.07269 R12 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R13 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R14 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R15 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R16 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R17 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R18 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R19 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R20 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R21 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R22 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R23 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R24 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R25 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 A1 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 A2 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A3 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A4 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A5 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A6 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A7 1.98899 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A8 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A9 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A10 1.98899 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A11 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A12 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A13 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A14 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 A15 1.88423 0.00010 0.00010 0.00054 0.00063 1.88486 A16 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A17 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A18 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A19 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A20 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92002 A21 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A22 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A23 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A24 1.90130 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A25 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A26 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A27 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A28 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A29 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A30 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A31 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A32 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A33 1.90130 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A34 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A35 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A36 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A37 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A38 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A39 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A40 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A41 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A42 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A43 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A44 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A45 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A46 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A47 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A48 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A49 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A50 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 D1 0.23309 -0.00004 0.00007 -0.00327 -0.00320 0.22989 D2 2.31319 0.00002 0.00006 -0.00223 -0.00217 2.31102 D3 -1.85761 0.00004 0.00005 -0.00189 -0.00184 -1.85945 D4 -0.38934 0.00005 -0.00015 0.00550 0.00536 -0.38398 D5 1.72396 0.00001 0.00008 0.00562 0.00570 1.72966 D6 -2.44918 0.00016 -0.00042 0.00674 0.00632 -2.44287 D7 2.02296 0.00013 0.00026 0.00108 0.00134 2.02430 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.11870 -0.00011 0.00020 -0.00141 -0.00121 -2.11990 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.02296 -0.00013 -0.00026 -0.00108 -0.00134 -2.02430 D12 2.14153 -0.00023 -0.00006 -0.00248 -0.00254 2.13898 D13 -2.14153 0.00023 0.00006 0.00248 0.00254 -2.13898 D14 2.11870 0.00011 -0.00020 0.00141 0.00121 2.11990 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.31319 -0.00002 -0.00006 0.00223 0.00217 -2.31102 D17 -0.23309 0.00004 -0.00007 0.00327 0.00320 -0.22989 D18 1.85761 -0.00004 -0.00005 0.00189 0.00184 1.85945 D19 3.09197 0.00004 -0.00024 0.00169 0.00145 3.09342 D20 -1.03263 0.00003 -0.00016 0.00142 0.00126 -1.03137 D21 1.06324 0.00004 -0.00022 0.00131 0.00109 1.06433 D22 0.94508 0.00001 -0.00005 0.00048 0.00043 0.94550 D23 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D24 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D25 -1.09933 0.00005 -0.00002 0.00182 0.00180 -1.09753 D26 1.05925 0.00004 0.00007 0.00155 0.00161 1.06087 D27 -3.12807 0.00005 0.00001 0.00144 0.00145 -3.12662 D28 1.09933 -0.00005 0.00002 -0.00182 -0.00180 1.09753 D29 -1.05925 -0.00004 -0.00007 -0.00155 -0.00161 -1.06087 D30 3.12807 -0.00005 -0.00001 -0.00144 -0.00145 3.12662 D31 -0.94508 -0.00001 0.00005 -0.00048 -0.00043 -0.94550 D32 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D33 1.08366 -0.00001 0.00002 -0.00010 -0.00007 1.08359 D34 -3.09197 -0.00004 0.00024 -0.00169 -0.00145 -3.09342 D35 1.03263 -0.00003 0.00016 -0.00142 -0.00126 1.03137 D36 -1.06324 -0.00004 0.00022 -0.00131 -0.00109 -1.06433 D37 0.38934 -0.00005 0.00015 -0.00550 -0.00536 0.38398 D38 -1.72396 -0.00001 -0.00008 -0.00562 -0.00570 -1.72966 D39 2.44918 -0.00016 0.00042 -0.00674 -0.00632 2.44287 D40 2.14601 0.00000 0.00008 -0.00077 -0.00070 2.14532 D41 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D42 -2.13236 -0.00006 -0.00008 -0.00090 -0.00097 -2.13333 D43 -0.99548 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D44 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D45 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.14150 -0.00004 -0.00002 -0.00002 -0.00004 -3.14153 D48 3.14150 0.00004 0.00002 0.00002 0.00004 3.14153 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.04118 -0.00004 0.00004 -0.00034 -0.00030 -1.04148 D51 -3.07864 0.00000 0.00003 0.00000 0.00003 -3.07861 D52 1.08163 0.00002 0.00001 0.00020 0.00021 1.08184 D53 -3.07876 0.00003 0.00012 0.00030 0.00042 -3.07833 D54 1.16697 0.00008 0.00011 0.00064 0.00075 1.16772 D55 -0.95594 0.00009 0.00009 0.00084 0.00093 -0.95502 D56 1.04017 -0.00004 0.00001 -0.00050 -0.00050 1.03967 D57 -0.99729 0.00000 -0.00001 -0.00016 -0.00017 -0.99746 D58 -3.12020 0.00002 -0.00003 0.00004 0.00001 -3.12020 D59 0.99548 0.00003 -0.00006 0.00079 0.00073 0.99622 D60 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D61 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D62 -2.14601 0.00000 -0.00008 0.00077 0.00070 -2.14532 D63 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D64 2.13236 0.00006 0.00008 0.00090 0.00097 2.13333 D65 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D66 1.04118 0.00004 -0.00004 0.00034 0.00030 1.04148 D67 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D68 0.95594 -0.00009 -0.00009 -0.00084 -0.00093 0.95502 D69 3.07876 -0.00003 -0.00012 -0.00030 -0.00042 3.07833 D70 -1.16697 -0.00008 -0.00011 -0.00064 -0.00075 -1.16772 D71 3.12020 -0.00002 0.00003 -0.00004 -0.00001 3.12020 D72 -1.04017 0.00004 -0.00001 0.00050 0.00050 -1.03967 D73 0.99729 0.00000 0.00001 0.00016 0.00017 0.99746 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10920 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D76 2.10464 -0.00005 -0.00007 -0.00030 -0.00037 2.10427 D77 2.10920 0.00004 -0.00008 0.00057 0.00049 2.10969 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06935 -0.00001 -0.00015 0.00027 0.00012 -2.06923 D80 -2.10464 0.00005 0.00007 0.00030 0.00037 -2.10427 D81 2.06935 0.00001 0.00015 -0.00027 -0.00012 2.06923 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005754 0.001800 NO RMS Displacement 0.001249 0.001200 NO Predicted change in Energy=-4.993388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.724875 -1.143304 -0.279907 2 6 0 0.434803 0.776963 -0.762024 3 1 0 0.337449 1.188062 -1.774482 4 6 0 0.434803 -0.776963 -0.762024 5 1 0 0.337449 -1.188063 -1.774482 6 8 0 1.724875 1.143304 -0.279907 7 6 0 2.341899 0.000000 0.276343 8 1 0 2.239899 0.000000 1.371554 9 1 0 3.402871 0.000000 -0.001772 10 6 0 -0.627072 0.669384 1.487392 11 1 0 -0.558300 1.277462 2.385343 12 6 0 -0.732039 1.294665 0.115786 13 1 0 -0.713111 2.387916 0.150086 14 6 0 -0.627072 -0.669384 1.487392 15 1 0 -0.558300 -1.277462 2.385343 16 6 0 -0.732039 -1.294665 0.115786 17 1 0 -0.713111 -2.387916 0.150086 18 6 0 -2.038581 0.778063 -0.556454 19 1 0 -2.103872 1.168355 -1.580057 20 1 0 -2.903023 1.169607 -0.011920 21 6 0 -2.038581 -0.778064 -0.556454 22 1 0 -2.103872 -1.168356 -1.580057 23 1 0 -2.903023 -1.169608 -0.011920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363080 0.000000 3 H 3.097414 1.097065 0.000000 4 C 1.425106 1.553926 2.212662 0.000000 5 H 2.039782 2.212662 2.376125 1.097065 0.000000 6 O 2.286608 1.425106 2.039782 2.363080 3.097414 7 C 1.413250 2.306272 3.104061 2.306272 3.104061 8 H 2.073576 2.900724 3.863723 2.900724 3.863723 9 H 2.049432 3.160867 3.735078 3.160867 3.735078 10 C 3.455552 2.489785 3.440807 2.877390 3.875594 11 H 4.263397 3.338064 4.256113 3.887523 4.917857 12 C 3.483775 1.549222 2.174461 2.534505 3.298614 13 H 4.312561 2.178261 2.499457 3.487995 4.194670 14 C 2.979866 2.877390 3.875594 2.489785 3.440807 15 H 3.512042 3.887523 4.917857 3.338064 4.256113 16 C 2.493172 2.534505 3.298614 1.549222 2.174461 17 H 2.770871 3.487995 4.194670 2.178261 2.499457 18 C 4.234587 2.481912 2.701334 2.928822 3.315835 19 H 4.657624 2.695782 2.449130 3.301260 3.398611 20 H 5.180619 3.443532 3.688851 3.936100 4.377886 21 C 3.791237 2.928822 3.315835 2.481912 2.701334 22 H 4.043553 3.301260 3.398611 2.695782 2.449130 23 H 4.635725 3.936100 4.377887 3.443532 3.688851 6 7 8 9 10 6 O 0.000000 7 C 1.413250 0.000000 8 H 2.073576 1.099951 0.000000 9 H 2.049433 1.096818 1.799591 0.000000 10 C 2.979866 3.275592 2.946357 4.348118 0.000000 11 H 3.512042 3.806697 3.238765 4.798031 1.086648 12 C 2.493172 3.339315 3.476424 4.334450 1.511058 13 H 2.770871 3.879583 3.989285 4.760936 2.179253 14 C 3.455552 3.275592 2.946357 4.348118 1.338768 15 H 4.263397 3.806697 3.238765 4.798031 2.145054 16 C 3.483775 3.339315 3.476424 4.334450 2.397876 17 H 4.312561 3.879583 3.989285 4.760936 3.338094 18 C 3.791237 4.526315 4.756889 5.524713 2.486257 19 H 4.043553 4.957434 5.380094 5.846388 3.440808 20 H 4.635725 5.381476 5.452672 6.413454 2.770941 21 C 4.234587 4.526315 4.756888 5.524713 2.874851 22 H 4.657624 4.957434 5.380094 5.846388 3.868782 23 H 5.180619 5.381476 5.452672 6.413454 3.287823 11 12 13 14 15 11 H 0.000000 12 C 2.276262 0.000000 13 H 2.500689 1.093953 0.000000 14 C 2.145054 2.397876 3.338094 0.000000 15 H 2.554924 3.434663 4.295967 1.086648 0.000000 16 C 3.434663 2.589329 3.682789 1.511058 2.276262 17 H 4.295967 3.682789 4.775831 2.179253 2.500689 18 C 3.330885 1.557509 2.201747 2.874851 3.882085 19 H 4.257357 2.184895 2.532773 3.868782 4.908687 20 H 3.355030 2.178330 2.511222 3.287823 4.151234 21 C 3.882085 2.540701 3.504211 2.486257 3.330885 22 H 4.908687 3.290027 4.192216 3.440808 4.257357 23 H 4.151234 3.286658 4.180662 2.770941 3.355030 16 17 18 19 20 16 C 0.000000 17 H 1.093953 0.000000 18 C 2.540701 3.504211 0.000000 19 H 3.290027 4.192216 1.097431 0.000000 20 H 3.286658 4.180662 1.094113 1.760028 0.000000 21 C 1.557509 2.201747 1.556127 2.200131 2.199364 22 H 2.184895 2.532773 2.200131 2.336711 2.926391 23 H 2.178330 2.511222 2.199364 2.926391 2.339215 21 22 23 21 C 0.000000 22 H 1.097431 0.000000 23 H 1.094113 1.760028 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 8 0 1.728216 -1.143304 -0.273801 2 6 0 0.440903 0.776963 -0.763237 3 1 0 0.349299 1.188062 -1.776230 4 6 0 0.440903 -0.776963 -0.763236 5 1 0 0.349299 -1.188062 -1.776230 6 8 0 1.728216 1.143304 -0.273801 7 6 0 2.342071 0.000000 0.285943 8 1 0 2.233855 0.000000 1.380557 9 1 0 3.404606 0.000000 0.013857 10 6 0 -0.633728 0.669384 1.480114 11 1 0 -0.570056 1.277462 2.378441 12 6 0 -0.730905 1.294665 0.107934 13 1 0 -0.712172 2.387916 0.142341 14 6 0 -0.633728 -0.669384 1.480114 15 1 0 -0.570056 -1.277462 2.378441 16 6 0 -0.730905 -1.294665 0.107934 17 1 0 -0.712172 -2.387916 0.142341 18 6 0 -2.033608 0.778064 -0.571714 19 1 0 -2.093087 1.168356 -1.595671 20 1 0 -2.901129 1.169607 -0.032097 21 6 0 -2.033608 -0.778064 -0.571714 22 1 0 -2.093087 -1.168356 -1.595671 23 1 0 -2.901129 -1.169607 -0.032097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400980 1.1621974 1.0594350 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9015301576 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000430 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -500.585707272 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0092 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 8 -0.000131425 -0.000128354 0.000146586 2 6 -0.000019545 -0.000047650 -0.000167061 3 1 0.000001123 -0.000042398 0.000021572 4 6 -0.000019545 0.000047649 -0.000167061 5 1 0.000001123 0.000042399 0.000021572 6 8 -0.000131422 0.000128353 0.000146585 7 6 0.000412610 0.000000001 0.000182063 8 1 -0.000072957 0.000000000 -0.000133048 9 1 -0.000080959 0.000000001 -0.000077755 10 6 0.000024658 -0.000092957 0.000003103 11 1 0.000011783 0.000043557 -0.000011523 12 6 -0.000076773 0.000025858 0.000002059 13 1 0.000004344 -0.000022013 -0.000017267 14 6 0.000024658 0.000092956 0.000003097 15 1 0.000011783 -0.000043558 -0.000011522 16 6 -0.000076768 -0.000025856 0.000002067 17 1 0.000004343 0.000022013 -0.000017268 18 6 0.000059501 -0.000033986 0.000038955 19 1 -0.000009998 0.000025430 0.000013935 20 1 0.000006982 0.000023181 -0.000015988 21 6 0.000059501 0.000033987 0.000038954 22 1 -0.000009998 -0.000025430 0.000013934 23 1 0.000006981 -0.000023181 -0.000015988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412610 RMS 0.000082420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132099 RMS 0.000032196 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.27D-06 DEPred=-4.99D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4044D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00730 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05467 0.06536 0.06683 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10339 Eigenvalues --- 0.11747 0.12151 0.12550 0.15287 0.16000 Eigenvalues --- 0.16853 0.18523 0.21836 0.23933 0.24232 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28820 Eigenvalues --- 0.29993 0.32706 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33198 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35550 0.35933 0.36215 0.37136 Eigenvalues --- 0.39099 0.39455 0.52140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.32888814D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39859 -0.35934 -0.06182 0.02257 Iteration 1 RMS(Cart)= 0.00120141 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R2 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R3 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R4 2.93650 -0.00006 0.00076 -0.00055 0.00022 2.93671 R5 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R6 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R7 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R8 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R9 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R10 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R11 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R12 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R13 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R14 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R15 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R16 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R17 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R18 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R19 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R20 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R21 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R22 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R23 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R24 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R25 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 A1 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A2 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A3 1.87153 0.00003 0.00003 0.00059 0.00063 1.87215 A4 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A5 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A6 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A7 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A8 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A9 1.87153 0.00003 0.00003 0.00059 0.00063 1.87215 A10 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A11 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A12 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A13 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A14 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A15 1.88486 -0.00005 0.00012 0.00010 0.00020 1.88506 A16 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A17 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A18 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A19 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A20 1.92002 0.00009 0.00091 0.00018 0.00109 1.92112 A21 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A22 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A23 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A24 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A25 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A26 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A27 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A28 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A29 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A30 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A31 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A32 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A33 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A34 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A35 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A36 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A37 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A38 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A39 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A40 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A41 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A42 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A43 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A44 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A45 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A46 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A47 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A48 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A49 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A50 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 D1 0.22989 -0.00003 -0.00148 -0.00210 -0.00358 0.22631 D2 2.31102 -0.00003 -0.00109 -0.00217 -0.00327 2.30775 D3 -1.85945 -0.00002 -0.00093 -0.00202 -0.00295 -1.86239 D4 -0.38398 0.00007 0.00253 0.00361 0.00614 -0.37784 D5 1.72966 -0.00003 0.00240 0.00256 0.00496 1.73462 D6 -2.44287 0.00007 0.00319 0.00271 0.00590 -2.43697 D7 2.02430 0.00004 0.00020 0.00061 0.00081 2.02511 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.11990 -0.00002 -0.00069 0.00017 -0.00053 -2.12043 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.02430 -0.00004 -0.00020 -0.00061 -0.00081 -2.02511 D12 2.13898 -0.00006 -0.00090 -0.00044 -0.00134 2.13764 D13 -2.13898 0.00006 0.00090 0.00044 0.00134 -2.13764 D14 2.11990 0.00002 0.00069 -0.00017 0.00053 2.12043 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.31102 0.00003 0.00109 0.00217 0.00327 -2.30775 D17 -0.22989 0.00003 0.00148 0.00210 0.00358 -0.22631 D18 1.85945 0.00002 0.00093 0.00202 0.00295 1.86239 D19 3.09342 0.00001 0.00083 -0.00018 0.00065 3.09407 D20 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03100 D21 1.06433 0.00000 0.00065 -0.00029 0.00036 1.06470 D22 0.94550 0.00002 0.00023 0.00023 0.00046 0.94596 D23 3.10390 0.00001 0.00006 0.00012 0.00018 3.10408 D24 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D25 -1.09753 0.00002 0.00073 0.00029 0.00102 -1.09651 D26 1.06087 0.00000 0.00056 0.00017 0.00073 1.06160 D27 -3.12662 0.00001 0.00056 0.00018 0.00074 -3.12588 D28 1.09753 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D29 -1.06087 0.00000 -0.00056 -0.00017 -0.00073 -1.06160 D30 3.12662 -0.00001 -0.00056 -0.00018 -0.00074 3.12588 D31 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D32 -3.10390 -0.00001 -0.00006 -0.00012 -0.00018 -3.10408 D33 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D34 -3.09342 -0.00001 -0.00082 0.00018 -0.00065 -3.09407 D35 1.03137 0.00000 -0.00065 0.00029 -0.00036 1.03100 D36 -1.06433 0.00000 -0.00065 0.00029 -0.00036 -1.06470 D37 0.38398 -0.00007 -0.00253 -0.00361 -0.00614 0.37784 D38 -1.72966 0.00003 -0.00240 -0.00256 -0.00496 -1.73462 D39 2.44287 -0.00007 -0.00319 -0.00271 -0.00590 2.43697 D40 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D41 0.01604 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D42 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D43 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D44 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D45 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D48 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D51 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D52 1.08184 -0.00001 0.00008 -0.00017 -0.00009 1.08175 D53 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D54 1.16772 0.00002 0.00015 0.00032 0.00047 1.16820 D55 -0.95502 0.00001 0.00026 0.00004 0.00030 -0.95472 D56 1.03967 -0.00002 -0.00018 -0.00028 -0.00045 1.03922 D57 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D58 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D59 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D60 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D61 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D62 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D63 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D64 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D65 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D66 1.04148 0.00002 0.00014 0.00021 0.00035 1.04184 D67 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D68 0.95502 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D69 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D70 -1.16772 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D71 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D72 -1.03967 0.00002 0.00018 0.00028 0.00045 -1.03922 D73 0.99746 -0.00001 0.00007 -0.00006 0.00001 0.99747 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10969 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D76 2.10427 0.00000 -0.00004 0.00007 0.00003 2.10429 D77 2.10969 0.00000 0.00028 -0.00021 0.00007 2.10976 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06923 0.00000 0.00024 -0.00014 0.00010 -2.06913 D80 -2.10427 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D81 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06913 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008153 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-1.504479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.723642 -1.143572 -0.277038 2 6 0 0.434686 0.777021 -0.761530 3 1 0 0.338427 1.188055 -1.774136 4 6 0 0.434686 -0.777021 -0.761530 5 1 0 0.338427 -1.188056 -1.774135 6 8 0 1.723642 1.143572 -0.277039 7 6 0 2.343021 0.000000 0.276612 8 1 0 2.244214 0.000000 1.371990 9 1 0 3.402860 0.000000 -0.005735 10 6 0 -0.627395 0.669398 1.487183 11 1 0 -0.557833 1.277605 2.384955 12 6 0 -0.732757 1.294642 0.115709 13 1 0 -0.713850 2.387933 0.149798 14 6 0 -0.627395 -0.669398 1.487184 15 1 0 -0.557833 -1.277605 2.384956 16 6 0 -0.732757 -1.294643 0.115709 17 1 0 -0.713849 -2.387933 0.149799 18 6 0 -2.038943 0.778012 -0.556764 19 1 0 -2.104044 1.168552 -1.580303 20 1 0 -2.903519 1.169729 -0.012483 21 6 0 -2.038943 -0.778013 -0.556764 22 1 0 -2.104044 -1.168552 -1.580303 23 1 0 -2.903519 -1.169730 -0.012482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363221 0.000000 3 H 3.097839 1.097081 0.000000 4 C 1.424955 1.554041 2.212727 0.000000 5 H 2.040122 2.212727 2.376111 1.097081 0.000000 6 O 2.287144 1.424955 2.040122 2.363221 3.097839 7 C 1.413477 2.307215 3.104100 2.307215 3.104100 8 H 2.073173 2.903456 3.865437 2.903456 3.865437 9 H 2.049667 3.159912 3.732220 3.159912 3.732220 10 C 3.453508 2.489239 3.440642 2.876952 3.875455 11 H 4.260685 3.337072 4.255507 3.886766 4.917398 12 C 3.483250 1.549323 2.174927 2.534612 3.298899 13 H 4.312201 2.178231 2.499703 3.488063 4.194819 14 C 2.977364 2.876952 3.875455 2.489239 3.440642 15 H 3.508462 3.886766 4.917398 3.337072 4.255507 16 C 2.492181 2.534612 3.298899 1.549323 2.174927 17 H 2.769835 3.488063 4.194819 2.178231 2.499703 18 C 4.234121 2.482090 2.702225 2.928976 3.316520 19 H 4.657853 2.696078 2.450228 3.301635 3.399534 20 H 5.179958 3.443676 3.689711 3.936308 4.378674 21 C 3.790637 2.928976 3.316520 2.482090 2.702225 22 H 4.043550 3.301635 3.399534 2.696078 2.450228 23 H 4.634791 3.936308 4.378674 3.443676 3.689711 6 7 8 9 10 6 O 0.000000 7 C 1.413477 0.000000 8 H 2.073173 1.099825 0.000000 9 H 2.049667 1.096803 1.800163 0.000000 10 C 2.977364 3.276729 2.950848 4.349696 0.000000 11 H 3.508461 3.806881 3.241888 4.799454 1.086623 12 C 2.492181 3.341018 3.480904 4.335225 1.510951 13 H 2.769835 3.881078 3.993259 4.761692 2.179320 14 C 3.453508 3.276729 2.950848 4.349696 1.338797 15 H 4.260685 3.806881 3.241888 4.799454 2.145147 16 C 3.483250 3.341018 3.480904 4.335225 2.397812 17 H 4.312201 3.881078 3.993259 4.761692 3.338165 18 C 3.790637 4.527851 4.761390 5.524686 2.486360 19 H 4.043550 4.958834 5.384133 5.845577 3.440802 20 H 4.634791 5.383124 5.457489 6.413948 2.771293 21 C 4.234121 4.527851 4.761390 5.524686 2.874924 22 H 4.657853 4.958834 5.384133 5.845577 3.868853 23 H 5.179958 5.383124 5.457489 6.413948 3.288180 11 12 13 14 15 11 H 0.000000 12 C 2.276042 0.000000 13 H 2.500619 1.093985 0.000000 14 C 2.145147 2.397812 3.338165 0.000000 15 H 2.555210 3.434609 4.296096 1.086623 0.000000 16 C 3.434609 2.589285 3.682782 1.510951 2.276042 17 H 4.296096 3.682782 4.775866 2.179320 2.500619 18 C 3.331215 1.557321 2.201579 2.874924 3.882392 19 H 4.257457 2.184670 2.532347 3.868853 4.908944 20 H 3.355829 2.178129 2.510977 3.288180 4.152035 21 C 3.882392 2.540520 3.504043 2.486360 3.331215 22 H 4.908944 3.290017 4.192192 3.440802 4.257457 23 H 4.152035 3.286605 4.180664 2.771293 3.355829 16 17 18 19 20 16 C 0.000000 17 H 1.093985 0.000000 18 C 2.540520 3.504043 0.000000 19 H 3.290017 4.192192 1.097448 0.000000 20 H 3.286605 4.180664 1.094155 1.759893 0.000000 21 C 1.557321 2.201579 1.556025 2.200224 2.199416 22 H 2.184670 2.532347 2.200224 2.337104 2.926565 23 H 2.178129 2.510977 2.199416 2.926565 2.339459 21 22 23 21 C 0.000000 22 H 1.097448 0.000000 23 H 1.094155 1.759893 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 8 0 1.727083 -1.143572 -0.272791 2 6 0 0.440512 0.777021 -0.763581 3 1 0 0.349208 1.188056 -1.776646 4 6 0 0.440512 -0.777021 -0.763581 5 1 0 0.349208 -1.188056 -1.776646 6 8 0 1.727083 1.143572 -0.272791 7 6 0 2.343747 0.000000 0.283882 8 1 0 2.239583 0.000000 1.378763 9 1 0 3.404954 0.000000 0.006723 10 6 0 -0.632555 0.669398 1.479910 11 1 0 -0.567385 1.277605 2.378012 12 6 0 -0.731207 1.294642 0.107937 13 1 0 -0.712467 2.387933 0.142118 14 6 0 -0.632555 -0.669398 1.479910 15 1 0 -0.567385 -1.277605 2.378012 16 6 0 -0.731207 -1.294642 0.107937 17 1 0 -0.712467 -2.387933 0.142118 18 6 0 -2.034089 0.778012 -0.570917 19 1 0 -2.094182 1.168552 -1.594762 20 1 0 -2.901316 1.169729 -0.030871 21 6 0 -2.034089 -0.778013 -0.570917 22 1 0 -2.094182 -1.168552 -1.594762 23 1 0 -2.901316 -1.169729 -0.030871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404757 1.1623322 1.0593507 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9093453235 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -500.585709201 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0092 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 8 0.000064112 -0.000090859 0.000070509 2 6 -0.000043596 -0.000164797 -0.000032625 3 1 -0.000001664 -0.000025187 0.000025566 4 6 -0.000043597 0.000164798 -0.000032626 5 1 -0.000001665 0.000025187 0.000025566 6 8 0.000064108 0.000090861 0.000070507 7 6 -0.000024453 -0.000000003 -0.000003650 8 1 0.000027558 0.000000000 -0.000056167 9 1 -0.000043905 0.000000000 -0.000007418 10 6 0.000013801 -0.000120096 0.000036117 11 1 0.000004279 0.000033215 0.000014016 12 6 -0.000011648 0.000040290 -0.000100451 13 1 0.000003065 -0.000042716 0.000003873 14 6 0.000013800 0.000120096 0.000036117 15 1 0.000004279 -0.000033214 0.000014017 16 6 -0.000011648 -0.000040291 -0.000100452 17 1 0.000003065 0.000042715 0.000003873 18 6 -0.000019789 0.000026145 0.000028273 19 1 -0.000002784 -0.000002506 0.000007375 20 1 0.000014627 -0.000007306 -0.000019034 21 6 -0.000019791 -0.000026142 0.000028268 22 1 -0.000002783 0.000002506 0.000007376 23 1 0.000014627 0.000007305 -0.000019032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164798 RMS 0.000049786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110135 RMS 0.000021020 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.93D-06 DEPred=-1.50D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1082D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06889 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09269 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12700 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21797 0.24126 0.24231 Eigenvalues --- 0.25538 0.25943 0.27386 0.28070 0.28666 Eigenvalues --- 0.30317 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34231 0.35729 0.35945 0.36215 0.37020 Eigenvalues --- 0.39111 0.39616 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53452640D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34798 -0.40179 0.04207 0.01162 0.00011 Iteration 1 RMS(Cart)= 0.00072555 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R2 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R3 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R4 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R5 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R6 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R7 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R10 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R11 2.07266 -0.00004 -0.00005 -0.00003 -0.00009 2.07257 R12 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R13 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R14 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R15 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R16 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R17 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R18 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R19 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R20 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R21 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R22 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R23 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R24 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R25 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 A1 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89817 A2 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A3 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A4 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A5 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A6 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A7 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A8 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A9 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A10 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A11 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A12 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A13 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A14 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89817 A15 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A16 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A17 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A18 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A19 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A20 1.92112 0.00000 0.00038 -0.00026 0.00012 1.92123 A21 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A22 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A23 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A24 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A25 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A26 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A27 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A28 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A29 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A30 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A31 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A32 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A33 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A34 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A35 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A36 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A37 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A38 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A39 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A40 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A41 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A44 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A45 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A46 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A47 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A48 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A49 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A50 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 D1 0.22631 -0.00001 -0.00098 -0.00081 -0.00179 0.22452 D2 2.30775 -0.00001 -0.00091 -0.00082 -0.00173 2.30602 D3 -1.86239 -0.00002 -0.00083 -0.00092 -0.00175 -1.86415 D4 -0.37784 0.00001 0.00169 0.00129 0.00298 -0.37487 D5 1.73462 0.00003 0.00125 0.00187 0.00313 1.73774 D6 -2.43697 0.00001 0.00159 0.00148 0.00307 -2.43389 D7 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D12 2.13764 -0.00001 -0.00036 0.00003 -0.00034 2.13731 D13 -2.13764 0.00001 0.00036 -0.00003 0.00034 -2.13731 D14 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.30775 0.00001 0.00091 0.00082 0.00173 -2.30602 D17 -0.22631 0.00001 0.00098 0.00081 0.00179 -0.22452 D18 1.86239 0.00002 0.00083 0.00092 0.00175 1.86415 D19 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D20 -1.03100 -0.00001 0.00009 -0.00017 -0.00008 -1.03108 D21 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D22 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D23 3.10408 0.00000 0.00005 -0.00006 -0.00002 3.10406 D24 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D25 -1.09651 0.00000 0.00026 -0.00006 0.00021 -1.09630 D26 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D27 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D28 1.09651 0.00000 -0.00026 0.00006 -0.00021 1.09630 D29 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D30 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D31 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D32 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D33 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D34 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D35 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D36 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D37 0.37784 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 D38 -1.73462 -0.00003 -0.00125 -0.00187 -0.00313 -1.73774 D39 2.43697 -0.00001 -0.00159 -0.00148 -0.00307 2.43389 D40 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D41 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D42 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D43 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D44 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D45 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D48 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.04184 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D51 -3.07852 -0.00001 0.00003 -0.00011 -0.00008 -3.07860 D52 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D53 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07828 D54 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D55 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D56 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D57 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D58 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D59 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D60 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D61 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D62 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D63 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D64 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D65 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D66 1.04184 0.00001 0.00013 0.00001 0.00014 1.04197 D67 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D68 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D69 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D70 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D71 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D72 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D73 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10976 0.00001 0.00000 0.00002 0.00001 -2.10975 D76 2.10429 0.00001 0.00002 0.00009 0.00011 2.10440 D77 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D80 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D81 2.06913 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.109229D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.723199 -1.143825 -0.275616 2 6 0 0.434695 0.776904 -0.761070 3 1 0 0.338952 1.187806 -1.773752 4 6 0 0.434695 -0.776904 -0.761070 5 1 0 0.338952 -1.187807 -1.773752 6 8 0 1.723198 1.143825 -0.275616 7 6 0 2.343567 0.000000 0.276548 8 1 0 2.247180 0.000000 1.372060 9 1 0 3.402704 0.000000 -0.008244 10 6 0 -0.627716 0.669374 1.487230 11 1 0 -0.557944 1.277764 2.384895 12 6 0 -0.733115 1.294556 0.115653 13 1 0 -0.714146 2.387804 0.149712 14 6 0 -0.627715 -0.669374 1.487230 15 1 0 -0.557944 -1.277763 2.384895 16 6 0 -0.733115 -1.294556 0.115653 17 1 0 -0.714146 -2.387804 0.149713 18 6 0 -2.039185 0.777989 -0.556974 19 1 0 -2.104141 1.168530 -1.580524 20 1 0 -2.903862 1.169737 -0.012912 21 6 0 -2.039185 -0.777990 -0.556974 22 1 0 -2.104140 -1.168530 -1.580523 23 1 0 -2.903862 -1.169737 -0.012912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363282 0.000000 3 H 3.097911 1.097056 0.000000 4 C 1.424969 1.553808 2.212415 0.000000 5 H 2.040217 2.212415 2.375613 1.097056 0.000000 6 O 2.287649 1.424969 2.040217 2.363282 3.097911 7 C 1.413533 2.307384 3.103723 2.307384 3.103723 8 H 2.073096 2.904983 3.866310 2.904983 3.866310 9 H 2.049527 3.159019 3.730212 3.159019 3.730212 10 C 3.452842 2.489002 3.440526 2.876681 3.875251 11 H 4.259814 3.336658 4.255215 3.886397 4.917093 12 C 3.483140 1.549318 2.174988 2.534436 3.298681 13 H 4.312071 2.178155 2.499745 3.487798 4.194487 14 C 2.976496 2.876681 3.875251 2.489002 3.440526 15 H 3.507117 3.886397 4.917093 3.336658 4.255215 16 C 2.491844 2.534436 3.298681 1.549318 2.174988 17 H 2.769303 3.487798 4.194487 2.178155 2.499745 18 C 4.234155 2.482285 2.702597 2.929067 3.316691 19 H 4.658143 2.696398 2.450797 3.301803 3.399759 20 H 5.179891 3.443838 3.690085 3.936384 4.378859 21 C 3.790584 2.929067 3.316691 2.482285 2.702597 22 H 4.043751 3.301803 3.399759 2.696398 2.450798 23 H 4.634585 3.936384 4.378859 3.443838 3.690085 6 7 8 9 10 6 O 0.000000 7 C 1.413533 0.000000 8 H 2.073096 1.099744 0.000000 9 H 2.049527 1.096758 1.800132 0.000000 10 C 2.976496 3.277550 2.954040 4.350723 0.000000 11 H 3.507117 3.807436 3.244570 4.800680 1.086650 12 C 2.491844 3.341816 3.483762 4.335461 1.511021 13 H 2.769303 3.881663 3.995647 4.761829 2.179317 14 C 3.452842 3.277550 2.954040 4.350723 1.338749 15 H 4.259814 3.807436 3.244570 4.800680 2.145231 16 C 3.483140 3.341816 3.483762 4.335461 2.397781 17 H 4.312071 3.881663 3.995647 4.761829 3.338078 18 C 3.790584 4.528636 4.764386 5.524539 2.486527 19 H 4.043751 4.959463 5.386762 5.844900 3.440945 20 H 4.634585 5.384012 5.460739 6.414132 2.771576 21 C 4.234155 4.528636 4.764386 5.524539 2.875045 22 H 4.658143 4.959463 5.386762 5.844900 3.868958 23 H 5.179891 5.384012 5.460739 6.414132 3.288404 11 12 13 14 15 11 H 0.000000 12 C 2.276055 0.000000 13 H 2.500526 1.093943 0.000000 14 C 2.145231 2.397781 3.338078 0.000000 15 H 2.555527 3.434672 4.296141 1.086650 0.000000 16 C 3.434672 2.589111 3.682566 1.511021 2.276055 17 H 4.296141 3.682566 4.775608 2.179317 2.500526 18 C 3.331433 1.557269 2.201508 2.875045 3.882627 19 H 4.257605 2.184630 2.532278 3.868958 4.909137 20 H 3.356260 2.178130 2.510974 3.288404 4.152478 21 C 3.882627 2.540412 3.503910 2.486527 3.331433 22 H 4.909137 3.289911 4.192053 3.440945 4.257605 23 H 4.152478 3.286550 4.180598 2.771576 3.356260 16 17 18 19 20 16 C 0.000000 17 H 1.093943 0.000000 18 C 2.540412 3.503910 0.000000 19 H 3.289911 4.192053 1.097449 0.000000 20 H 3.286550 4.180598 1.094137 1.759819 0.000000 21 C 1.557269 2.201508 1.555979 2.200184 2.199388 22 H 2.184630 2.532278 2.200184 2.337060 2.926509 23 H 2.178130 2.510974 2.199388 2.926509 2.339474 21 22 23 21 C 0.000000 22 H 1.097449 0.000000 23 H 1.094137 1.759819 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 8 0 1.726696 -1.143825 -0.272221 2 6 0 0.440417 0.776904 -0.763537 3 1 0 0.349286 1.187807 -1.776645 4 6 0 0.440417 -0.776904 -0.763537 5 1 0 0.349286 -1.187807 -1.776645 6 8 0 1.726696 1.143825 -0.272221 7 6 0 2.344543 0.000000 0.282763 8 1 0 2.243169 0.000000 1.377824 9 1 0 3.404966 0.000000 0.002797 10 6 0 -0.632222 0.669374 1.479901 11 1 0 -0.566539 1.277763 2.377874 12 6 0 -0.731374 1.294556 0.107858 13 1 0 -0.712561 2.387804 0.142004 14 6 0 -0.632222 -0.669374 1.479901 15 1 0 -0.566539 -1.277763 2.377874 16 6 0 -0.731374 -1.294556 0.107858 17 1 0 -0.712561 -2.387804 0.142004 18 6 0 -2.034367 0.777990 -0.570710 19 1 0 -2.094661 1.168530 -1.594545 20 1 0 -2.901513 1.169737 -0.030591 21 6 0 -2.034367 -0.777990 -0.570710 22 1 0 -2.094661 -1.168530 -1.594545 23 1 0 -2.901513 -1.169737 -0.030591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066114806 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 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 8 0.000045105 0.000011822 0.000043958 2 6 -0.000055712 -0.000082382 -0.000014505 3 1 -0.000008485 -0.000007023 0.000005082 4 6 -0.000055714 0.000082382 -0.000014507 5 1 -0.000008486 0.000007023 0.000005082 6 8 0.000045103 -0.000011820 0.000043956 7 6 -0.000004444 -0.000000002 -0.000061573 8 1 0.000010302 0.000000000 -0.000002755 9 1 0.000015840 0.000000000 0.000024747 10 6 0.000001425 -0.000043768 0.000021318 11 1 0.000001154 0.000010992 0.000005535 12 6 0.000002105 0.000024192 -0.000058761 13 1 0.000002365 -0.000015240 0.000005302 14 6 0.000001426 0.000043768 0.000021319 15 1 0.000001154 -0.000010992 0.000005535 16 6 0.000002105 -0.000024193 -0.000058762 17 1 0.000002366 0.000015240 0.000005302 18 6 -0.000011655 0.000031740 0.000011114 19 1 0.000003075 -0.000002704 0.000004400 20 1 0.000009777 -0.000003289 -0.000003652 21 6 -0.000011657 -0.000031739 0.000011113 22 1 0.000003076 0.000002704 0.000004400 23 1 0.000009776 0.000003289 -0.000003651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082382 RMS 0.000026922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067062 RMS 0.000011627 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.01D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07567 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10440 Eigenvalues --- 0.11750 0.12153 0.12471 0.14625 0.16000 Eigenvalues --- 0.16845 0.18528 0.20215 0.24231 0.24794 Eigenvalues --- 0.25538 0.25840 0.27423 0.28070 0.28583 Eigenvalues --- 0.30140 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34492 0.35086 0.35953 0.36215 0.36339 Eigenvalues --- 0.39117 0.39446 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19968785D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13236 -0.03240 -0.19071 0.08484 0.00591 Iteration 1 RMS(Cart)= 0.00014818 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R2 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R3 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R4 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R5 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R6 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R7 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R10 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R11 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R12 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R13 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R14 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R15 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R16 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R17 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R18 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R19 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R20 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R21 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R22 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R23 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R24 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R25 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 A1 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A2 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A3 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A4 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A5 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A6 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A7 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A8 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A9 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A10 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A11 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A12 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A13 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A14 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A15 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A16 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A17 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A18 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A19 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A20 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A21 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A22 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A23 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A24 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A25 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A26 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A27 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A28 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A29 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A30 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A31 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A32 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A33 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A34 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A35 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A36 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A37 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A38 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A39 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A40 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A41 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A44 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A45 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A46 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A47 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A48 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A49 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A50 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 D1 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D2 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 D3 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D4 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D5 1.73774 0.00000 0.00031 0.00028 0.00059 1.73834 D6 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D7 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D12 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D13 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D14 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.30602 0.00001 0.00030 0.00010 0.00040 -2.30562 D17 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D18 1.86415 0.00001 0.00031 0.00014 0.00046 1.86461 D19 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D20 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D21 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06475 D22 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D23 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D24 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D25 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D26 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D27 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D28 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D29 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D30 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D31 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D32 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D33 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D34 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D35 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D36 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D37 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D38 -1.73774 0.00000 -0.00031 -0.00028 -0.00059 -1.73834 D39 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D40 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D41 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D42 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D43 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D44 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D45 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D48 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D51 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D52 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D53 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D54 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D55 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D56 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D57 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D58 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D59 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D60 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D61 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D62 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D63 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D64 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D65 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D66 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D67 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D68 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D69 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D70 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D71 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D72 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D73 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D76 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D77 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06904 0.00000 0.00001 -0.00003 -0.00003 -2.06907 D80 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D81 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001224 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.011575D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.425 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.4135 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0971 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5538 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.425 -DE/DX = 0.0001 ! ! R6 R(2,12) 1.5493 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0971 -DE/DX = 0.0 ! ! R8 R(4,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4135 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0997 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0968 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,12) 1.511 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3387 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0939 -DE/DX = 0.0 ! ! R16 R(12,18) 1.5573 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0866 -DE/DX = 0.0 ! ! R18 R(14,16) 1.511 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0939 -DE/DX = 0.0 ! ! R20 R(16,21) 1.5573 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0974 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0941 -DE/DX = 0.0 ! ! R23 R(18,21) 1.556 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0974 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0941 -DE/DX = 0.0 ! ! A1 A(4,1,7) 108.7574 -DE/DX = 0.0 ! ! A2 A(3,2,4) 111.9965 -DE/DX = 0.0 ! ! A3 A(3,2,6) 107.2743 -DE/DX = 0.0 ! ! A4 A(3,2,12) 109.3555 -DE/DX = 0.0 ! ! A5 A(4,2,6) 104.9214 -DE/DX = 0.0 ! ! A6 A(4,2,12) 109.5188 -DE/DX = 0.0 ! ! A7 A(6,2,12) 113.7507 -DE/DX = 0.0 ! ! A8 A(1,4,2) 104.9214 -DE/DX = 0.0 ! ! A9 A(1,4,5) 107.2743 -DE/DX = 0.0 ! ! A10 A(1,4,16) 113.7507 -DE/DX = 0.0 ! ! A11 A(2,4,5) 111.9965 -DE/DX = 0.0 ! ! A12 A(2,4,16) 109.5188 -DE/DX = 0.0 ! ! A13 A(5,4,16) 109.3555 -DE/DX = 0.0 ! ! A14 A(2,6,7) 108.7574 -DE/DX = 0.0 ! ! A15 A(1,7,6) 108.0348 -DE/DX = 0.0 ! ! A16 A(1,7,8) 110.5276 -DE/DX = 0.0 ! ! A17 A(1,7,9) 108.8075 -DE/DX = 0.0 ! ! A18 A(6,7,8) 110.5276 -DE/DX = 0.0 ! ! A19 A(6,7,9) 108.8075 -DE/DX = 0.0 ! ! A20 A(8,7,9) 110.0784 -DE/DX = 0.0 ! ! A21 A(11,10,12) 121.5123 -DE/DX = 0.0 ! ! A22 A(11,10,14) 124.0472 -DE/DX = 0.0 ! ! A23 A(12,10,14) 114.4405 -DE/DX = 0.0 ! ! A24 A(2,12,10) 108.8346 -DE/DX = 0.0 ! ! A25 A(2,12,13) 109.7826 -DE/DX = 0.0 ! ! A26 A(2,12,18) 106.0766 -DE/DX = 0.0 ! ! A27 A(10,12,13) 112.5825 -DE/DX = 0.0 ! ! A28 A(10,12,18) 108.2597 -DE/DX = 0.0 ! ! A29 A(13,12,18) 111.069 -DE/DX = 0.0 ! ! A30 A(10,14,15) 124.0472 -DE/DX = 0.0 ! ! A31 A(10,14,16) 114.4405 -DE/DX = 0.0 ! ! A32 A(15,14,16) 121.5123 -DE/DX = 0.0 ! ! A33 A(4,16,14) 108.8346 -DE/DX = 0.0 ! ! A34 A(4,16,17) 109.7826 -DE/DX = 0.0 ! ! A35 A(4,16,21) 106.0766 -DE/DX = 0.0 ! ! A36 A(14,16,17) 112.5825 -DE/DX = 0.0 ! ! A37 A(14,16,21) 108.2597 -DE/DX = 0.0 ! ! A38 A(17,16,21) 111.069 -DE/DX = 0.0 ! ! A39 A(12,18,19) 109.5384 -DE/DX = 0.0 ! ! A40 A(12,18,20) 109.2239 -DE/DX = 0.0 ! ! A41 A(12,18,21) 109.3728 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.8328 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.8463 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.98 -DE/DX = 0.0 ! ! A45 A(16,21,18) 109.3728 -DE/DX = 0.0 ! ! A46 A(16,21,22) 109.5384 -DE/DX = 0.0 ! ! A47 A(16,21,23) 109.2239 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.8463 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.98 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.8328 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 12.8638 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 132.1255 -DE/DX = 0.0 ! ! D3 D(7,1,4,16) -106.8078 -DE/DX = 0.0 ! ! D4 D(4,1,7,6) -21.4784 -DE/DX = 0.0 ! ! D5 D(4,1,7,8) 99.5654 -DE/DX = 0.0 ! ! D6 D(4,1,7,9) -139.4517 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) 116.0452 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(3,2,4,16) -121.4961 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(6,2,4,5) -116.0452 -DE/DX = 0.0 ! ! D12 D(6,2,4,16) 122.4587 -DE/DX = 0.0 ! ! D13 D(12,2,4,1) -122.4587 -DE/DX = 0.0 ! ! D14 D(12,2,4,5) 121.4961 -DE/DX = 0.0 ! ! D15 D(12,2,4,16) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) -132.1255 -DE/DX = 0.0 ! ! D17 D(4,2,6,7) -12.8638 -DE/DX = 0.0 ! ! D18 D(12,2,6,7) 106.8078 -DE/DX = 0.0 ! ! D19 D(3,2,12,10) 177.2902 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) -59.0767 -DE/DX = 0.0 ! ! D21 D(3,2,12,18) 61.0058 -DE/DX = 0.0 ! ! D22 D(4,2,12,10) 54.2164 -DE/DX = 0.0 ! ! D23 D(4,2,12,13) 177.8495 -DE/DX = 0.0 ! ! D24 D(4,2,12,18) -62.068 -DE/DX = 0.0 ! ! D25 D(6,2,12,10) -62.8136 -DE/DX = 0.0 ! ! D26 D(6,2,12,13) 60.8196 -DE/DX = 0.0 ! ! D27 D(6,2,12,18) -179.098 -DE/DX = 0.0 ! ! D28 D(1,4,16,14) 62.8136 -DE/DX = 0.0 ! ! D29 D(1,4,16,17) -60.8196 -DE/DX = 0.0 ! ! D30 D(1,4,16,21) 179.098 -DE/DX = 0.0 ! ! D31 D(2,4,16,14) -54.2164 -DE/DX = 0.0 ! ! D32 D(2,4,16,17) -177.8495 -DE/DX = 0.0 ! ! D33 D(2,4,16,21) 62.068 -DE/DX = 0.0 ! ! D34 D(5,4,16,14) -177.2902 -DE/DX = 0.0 ! ! D35 D(5,4,16,17) 59.0767 -DE/DX = 0.0 ! ! D36 D(5,4,16,21) -61.0057 -DE/DX = 0.0 ! ! D37 D(2,6,7,1) 21.4784 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) -99.5654 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) 139.4517 -DE/DX = 0.0 ! ! D40 D(11,10,12,2) 122.8248 -DE/DX = 0.0 ! ! D41 D(11,10,12,13) 0.8761 -DE/DX = 0.0 ! ! D42 D(11,10,12,18) -122.2998 -DE/DX = 0.0 ! ! D43 D(14,10,12,2) -57.1264 -DE/DX = 0.0 ! ! D44 D(14,10,12,13) -179.0752 -DE/DX = 0.0 ! ! D45 D(14,10,12,18) 57.749 -DE/DX = 0.0 ! ! D46 D(11,10,14,15) 0.0 -DE/DX = 0.0 ! ! D47 D(11,10,14,16) -179.9498 -DE/DX = 0.0 ! ! D48 D(12,10,14,15) 179.9498 -DE/DX = 0.0 ! ! D49 D(12,10,14,16) 0.0 -DE/DX = 0.0 ! ! D50 D(2,12,18,19) -59.7006 -DE/DX = 0.0 ! ! D51 D(2,12,18,20) -176.3907 -DE/DX = 0.0 ! ! D52 D(2,12,18,21) 61.971 -DE/DX = 0.0 ! ! D53 D(10,12,18,19) -176.3723 -DE/DX = 0.0 ! ! D54 D(10,12,18,20) 66.9376 -DE/DX = 0.0 ! ! D55 D(10,12,18,21) -54.7007 -DE/DX = 0.0 ! ! D56 D(13,12,18,19) 59.5406 -DE/DX = 0.0 ! ! D57 D(13,12,18,20) -57.1495 -DE/DX = 0.0 ! ! D58 D(13,12,18,21) -178.7878 -DE/DX = 0.0 ! ! D59 D(10,14,16,4) 57.1264 -DE/DX = 0.0 ! ! D60 D(10,14,16,17) 179.0752 -DE/DX = 0.0 ! ! D61 D(10,14,16,21) -57.749 -DE/DX = 0.0 ! ! D62 D(15,14,16,4) -122.8248 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) -0.8761 -DE/DX = 0.0 ! ! D64 D(15,14,16,21) 122.2998 -DE/DX = 0.0 ! ! D65 D(4,16,21,18) -61.971 -DE/DX = 0.0 ! ! D66 D(4,16,21,22) 59.7006 -DE/DX = 0.0 ! ! D67 D(4,16,21,23) 176.3907 -DE/DX = 0.0 ! ! D68 D(14,16,21,18) 54.7007 -DE/DX = 0.0 ! ! D69 D(14,16,21,22) 176.3723 -DE/DX = 0.0 ! ! D70 D(14,16,21,23) -66.9376 -DE/DX = 0.0 ! ! D71 D(17,16,21,18) 178.7878 -DE/DX = 0.0 ! ! D72 D(17,16,21,22) -59.5406 -DE/DX = 0.0 ! ! D73 D(17,16,21,23) 57.1495 -DE/DX = 0.0 ! ! D74 D(12,18,21,16) 0.0 -DE/DX = 0.0 ! ! D75 D(12,18,21,22) -120.8797 -DE/DX = 0.0 ! ! D76 D(12,18,21,23) 120.5731 -DE/DX = 0.0 ! ! D77 D(19,18,21,16) 120.8797 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -118.5473 -DE/DX = 0.0 ! ! D80 D(20,18,21,16) -120.5731 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 118.5473 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.723199 -1.143825 -0.275616 2 6 0 0.434695 0.776904 -0.761070 3 1 0 0.338952 1.187806 -1.773752 4 6 0 0.434695 -0.776904 -0.761070 5 1 0 0.338952 -1.187807 -1.773752 6 8 0 1.723198 1.143825 -0.275616 7 6 0 2.343567 0.000000 0.276548 8 1 0 2.247180 0.000000 1.372060 9 1 0 3.402704 0.000000 -0.008244 10 6 0 -0.627716 0.669374 1.487230 11 1 0 -0.557944 1.277764 2.384895 12 6 0 -0.733115 1.294556 0.115653 13 1 0 -0.714146 2.387804 0.149712 14 6 0 -0.627715 -0.669374 1.487230 15 1 0 -0.557944 -1.277763 2.384895 16 6 0 -0.733115 -1.294556 0.115653 17 1 0 -0.714146 -2.387804 0.149713 18 6 0 -2.039185 0.777989 -0.556974 19 1 0 -2.104141 1.168530 -1.580524 20 1 0 -2.903862 1.169737 -0.012912 21 6 0 -2.039185 -0.777990 -0.556974 22 1 0 -2.104140 -1.168530 -1.580523 23 1 0 -2.903862 -1.169737 -0.012912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363282 0.000000 3 H 3.097911 1.097056 0.000000 4 C 1.424969 1.553808 2.212415 0.000000 5 H 2.040217 2.212415 2.375613 1.097056 0.000000 6 O 2.287649 1.424969 2.040217 2.363282 3.097911 7 C 1.413533 2.307384 3.103723 2.307384 3.103723 8 H 2.073096 2.904983 3.866310 2.904983 3.866310 9 H 2.049527 3.159019 3.730212 3.159019 3.730212 10 C 3.452842 2.489002 3.440526 2.876681 3.875251 11 H 4.259814 3.336658 4.255215 3.886397 4.917093 12 C 3.483140 1.549318 2.174988 2.534436 3.298681 13 H 4.312071 2.178155 2.499745 3.487798 4.194487 14 C 2.976496 2.876681 3.875251 2.489002 3.440526 15 H 3.507117 3.886397 4.917093 3.336658 4.255215 16 C 2.491844 2.534436 3.298681 1.549318 2.174988 17 H 2.769303 3.487798 4.194487 2.178155 2.499745 18 C 4.234155 2.482285 2.702597 2.929067 3.316691 19 H 4.658143 2.696398 2.450797 3.301803 3.399759 20 H 5.179891 3.443838 3.690085 3.936384 4.378859 21 C 3.790584 2.929067 3.316691 2.482285 2.702597 22 H 4.043751 3.301803 3.399759 2.696398 2.450798 23 H 4.634585 3.936384 4.378859 3.443838 3.690085 6 7 8 9 10 6 O 0.000000 7 C 1.413533 0.000000 8 H 2.073096 1.099744 0.000000 9 H 2.049527 1.096758 1.800132 0.000000 10 C 2.976496 3.277550 2.954040 4.350723 0.000000 11 H 3.507117 3.807436 3.244570 4.800680 1.086650 12 C 2.491844 3.341816 3.483762 4.335461 1.511021 13 H 2.769303 3.881663 3.995647 4.761829 2.179317 14 C 3.452842 3.277550 2.954040 4.350723 1.338749 15 H 4.259814 3.807436 3.244570 4.800680 2.145231 16 C 3.483140 3.341816 3.483762 4.335461 2.397781 17 H 4.312071 3.881663 3.995647 4.761829 3.338078 18 C 3.790584 4.528636 4.764386 5.524539 2.486527 19 H 4.043751 4.959463 5.386762 5.844900 3.440945 20 H 4.634585 5.384012 5.460739 6.414132 2.771576 21 C 4.234155 4.528636 4.764386 5.524539 2.875045 22 H 4.658143 4.959463 5.386762 5.844900 3.868958 23 H 5.179891 5.384012 5.460739 6.414132 3.288404 11 12 13 14 15 11 H 0.000000 12 C 2.276055 0.000000 13 H 2.500526 1.093943 0.000000 14 C 2.145231 2.397781 3.338078 0.000000 15 H 2.555527 3.434672 4.296141 1.086650 0.000000 16 C 3.434672 2.589111 3.682566 1.511021 2.276055 17 H 4.296141 3.682566 4.775608 2.179317 2.500526 18 C 3.331433 1.557269 2.201508 2.875045 3.882627 19 H 4.257605 2.184630 2.532278 3.868958 4.909137 20 H 3.356260 2.178130 2.510974 3.288404 4.152478 21 C 3.882627 2.540412 3.503910 2.486527 3.331433 22 H 4.909137 3.289911 4.192053 3.440945 4.257605 23 H 4.152478 3.286550 4.180598 2.771576 3.356260 16 17 18 19 20 16 C 0.000000 17 H 1.093943 0.000000 18 C 2.540412 3.503910 0.000000 19 H 3.289911 4.192053 1.097449 0.000000 20 H 3.286550 4.180598 1.094137 1.759819 0.000000 21 C 1.557269 2.201508 1.555979 2.200184 2.199388 22 H 2.184630 2.532278 2.200184 2.337060 2.926509 23 H 2.178130 2.510974 2.199388 2.926509 2.339474 21 22 23 21 C 0.000000 22 H 1.097449 0.000000 23 H 1.094137 1.759819 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 8 0 1.726696 -1.143825 -0.272221 2 6 0 0.440417 0.776904 -0.763537 3 1 0 0.349286 1.187807 -1.776645 4 6 0 0.440417 -0.776904 -0.763537 5 1 0 0.349286 -1.187807 -1.776645 6 8 0 1.726696 1.143825 -0.272221 7 6 0 2.344543 0.000000 0.282763 8 1 0 2.243169 0.000000 1.377824 9 1 0 3.404966 0.000000 0.002797 10 6 0 -0.632222 0.669374 1.479901 11 1 0 -0.566539 1.277763 2.377874 12 6 0 -0.731374 1.294556 0.107858 13 1 0 -0.712561 2.387804 0.142004 14 6 0 -0.632222 -0.669374 1.479901 15 1 0 -0.566539 -1.277763 2.377874 16 6 0 -0.731374 -1.294556 0.107858 17 1 0 -0.712561 -2.387804 0.142004 18 6 0 -2.034367 0.777990 -0.570710 19 1 0 -2.094661 1.168530 -1.594545 20 1 0 -2.901513 1.169737 -0.030591 21 6 0 -2.034367 -0.777990 -0.570710 22 1 0 -2.094661 -1.168530 -1.594545 23 1 0 -2.901513 -1.169737 -0.030591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 O 1S -0.70192 0.70196 -0.00008 -0.00006 -0.00017 2 2S -0.01814 0.01821 -0.00003 -0.00006 -0.00059 3 2PX 0.00024 -0.00023 -0.00010 0.00009 0.00006 4 2PY -0.00060 0.00056 -0.00002 0.00001 -0.00003 5 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 6 3S -0.00954 0.00942 0.00131 0.00086 0.00504 7 3PX 0.00036 -0.00022 0.00064 -0.00051 -0.00128 8 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 9 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 10 4XX 0.00585 -0.00583 -0.00019 -0.00036 -0.00057 11 4YY 0.00584 -0.00592 -0.00050 -0.00002 -0.00045 12 4ZZ 0.00583 -0.00582 0.00001 -0.00012 -0.00035 13 4XY 0.00001 0.00000 -0.00017 0.00009 0.00012 14 4XZ 0.00000 -0.00004 -0.00016 -0.00021 -0.00028 15 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 16 2 C 1S 0.00001 -0.00001 -0.00018 0.70222 -0.70256 17 2S 0.00011 0.00017 -0.00039 0.03513 -0.03645 18 2PX 0.00026 0.00020 0.00002 0.00041 -0.00029 19 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 20 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 21 3S -0.00157 -0.00120 0.00121 -0.01053 0.02515 22 3PX -0.00142 -0.00074 0.00080 0.00035 -0.00035 23 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 24 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 25 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 26 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 27 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 28 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 29 4XZ 0.00005 0.00004 0.00014 0.00009 -0.00008 30 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 31 3 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 32 2S -0.00002 0.00010 0.00025 0.00155 -0.00120 33 4 C 1S -0.00001 -0.00001 -0.00018 0.70222 0.70256 34 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 35 2PX -0.00026 0.00020 0.00002 0.00041 0.00029 36 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 37 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 38 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02515 39 3PX 0.00142 -0.00074 0.00080 0.00035 0.00035 40 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 41 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 42 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 43 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 44 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 45 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 46 4XZ -0.00005 0.00004 0.00014 0.00009 0.00008 47 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 48 5 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 49 2S 0.00002 0.00010 0.00025 0.00155 0.00120 50 6 O 1S 0.70196 0.70192 -0.00008 -0.00006 0.00017 51 2S 0.01814 0.01821 -0.00003 -0.00006 0.00059 52 2PX -0.00024 -0.00023 -0.00010 0.00009 -0.00006 53 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 54 2PZ 0.00005 0.00008 -0.00005 0.00006 0.00001 55 3S 0.00955 0.00942 0.00131 0.00086 -0.00504 56 3PX -0.00036 -0.00022 0.00064 -0.00051 0.00128 57 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 58 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 59 4XX -0.00585 -0.00583 -0.00019 -0.00036 0.00057 60 4YY -0.00584 -0.00592 -0.00050 -0.00002 0.00045 61 4ZZ -0.00583 -0.00582 0.00001 -0.00012 0.00035 62 4XY 0.00001 0.00000 0.00017 -0.00009 0.00012 63 4XZ 0.00000 -0.00004 -0.00016 -0.00021 0.00028 64 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 65 7 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 66 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 67 2PX 0.00000 -0.00019 -0.00080 0.00002 0.00000 68 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 69 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 70 3S 0.00000 -0.00295 -0.01382 0.00293 0.00000 71 3PX 0.00000 0.00061 0.00078 -0.00182 0.00000 72 3PY -0.00122 0.00000 0.00000 0.00000 0.00006 73 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 74 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 75 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 76 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 77 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00007 0.00005 0.00020 0.00000 79 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 80 8 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 81 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 82 9 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 83 2S 0.00000 0.00010 0.00232 0.00039 0.00000 84 10 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 85 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 86 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 87 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 88 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 89 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 90 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 91 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 92 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 93 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 94 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 95 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 96 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 97 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 98 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 99 11 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 100 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 101 12 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 102 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 103 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 104 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 105 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 106 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 107 3PX -0.00018 -0.00030 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4XZ 0.00722 79 4YZ 0.02011 80 8 H 1S 0.54247 81 2S 0.33106 82 9 H 1S 0.54209 83 2S 0.31911 84 10 C 1S 1.99210 85 2S 0.70555 86 2PX 0.57244 87 2PY 0.76837 88 2PZ 0.71952 89 3S 0.52502 90 3PX 0.42257 91 3PY 0.19649 92 3PZ 0.20269 93 4XX -0.02404 94 4YY 0.00293 95 4ZZ 0.00779 96 4XY 0.00574 97 4XZ 0.00254 98 4YZ 0.01428 99 11 H 1S 0.53063 100 2S 0.33829 101 12 C 1S 1.99291 102 2S 0.68139 103 2PX 0.68370 104 2PY 0.72317 105 2PZ 0.69257 106 3S 0.58887 107 3PX 0.23186 108 3PY 0.29443 109 3PZ 0.23490 110 4XX -0.00571 111 4YY 0.01097 112 4ZZ -0.00379 113 4XY 0.00546 114 4XZ 0.01077 115 4YZ 0.00647 116 13 H 1S 0.53453 117 2S 0.33361 118 14 C 1S 1.99210 119 2S 0.70555 120 2PX 0.57244 121 2PY 0.76837 122 2PZ 0.71952 123 3S 0.52502 124 3PX 0.42257 125 3PY 0.19649 126 3PZ 0.20269 127 4XX -0.02404 128 4YY 0.00293 129 4ZZ 0.00779 130 4XY 0.00574 131 4XZ 0.00254 132 4YZ 0.01428 133 15 H 1S 0.53063 134 2S 0.33829 135 16 C 1S 1.99291 136 2S 0.68139 137 2PX 0.68370 138 2PY 0.72317 139 2PZ 0.69257 140 3S 0.58887 141 3PX 0.23186 142 3PY 0.29443 143 3PZ 0.23490 144 4XX -0.00571 145 4YY 0.01097 146 4ZZ -0.00379 147 4XY 0.00546 148 4XZ 0.01077 149 4YZ 0.00647 150 17 H 1S 0.53453 151 2S 0.33361 152 18 C 1S 1.99223 153 2S 0.68010 154 2PX 0.69711 155 2PY 0.68298 156 2PZ 0.71298 157 3S 0.59657 158 3PX 0.29641 159 3PY 0.27492 160 3PZ 0.31778 161 4XX 0.00155 162 4YY -0.00242 163 4ZZ 0.00533 164 4XY 0.00710 165 4XZ 0.00687 166 4YZ 0.00696 167 19 H 1S 0.53121 168 2S 0.33292 169 20 H 1S 0.53091 170 2S 0.32221 171 21 C 1S 1.99223 172 2S 0.68010 173 2PX 0.69711 174 2PY 0.68298 175 2PZ 0.71298 176 3S 0.59657 177 3PX 0.29641 178 3PY 0.27492 179 3PZ 0.31778 180 4XX 0.00155 181 4YY -0.00242 182 4ZZ 0.00533 183 4XY 0.00710 184 4XZ 0.00687 185 4YZ 0.00696 186 22 H 1S 0.53121 187 2S 0.33292 188 23 H 1S 0.53091 189 2S 0.32221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.247638 -0.036361 0.002296 0.246287 -0.041649 -0.048662 2 C -0.036361 4.892630 0.365726 0.331143 -0.034798 0.246287 3 H 0.002296 0.365726 0.627299 -0.034798 -0.005568 -0.041649 4 C 0.246287 0.331143 -0.034798 4.892630 0.365726 -0.036361 5 H -0.041649 -0.034798 -0.005568 0.365726 0.627299 0.002296 6 O -0.048662 0.246287 -0.041649 -0.036361 0.002296 8.247638 7 C 0.264797 -0.059602 0.006309 -0.059602 0.006309 0.264797 8 H -0.049626 0.001235 -0.000527 0.001235 -0.000527 -0.049626 9 H -0.034084 0.003252 0.000260 0.003252 0.000260 -0.034084 10 C -0.000935 -0.026687 0.005960 -0.028431 0.000872 0.005344 11 H -0.000027 0.002309 -0.000173 0.000063 0.000019 0.000132 12 C 0.000024 0.343218 -0.064674 -0.048107 0.002838 -0.049861 13 H -0.000065 -0.037270 -0.003932 0.005480 -0.000193 0.000432 14 C 0.005344 -0.028431 0.000872 -0.026687 0.005960 -0.000935 15 H 0.000132 0.000063 0.000019 0.002309 -0.000173 -0.000027 16 C -0.049861 -0.048107 0.002838 0.343218 -0.064674 0.000024 17 H 0.000432 0.005480 -0.000193 -0.037270 -0.003932 -0.000065 18 C 0.000215 -0.033795 0.000160 -0.016249 0.000491 0.002811 19 H 0.000001 -0.005205 0.006535 0.001435 -0.000441 0.000069 20 H 0.000001 0.003783 -0.000230 0.000220 0.000020 -0.000061 21 C 0.002811 -0.016249 0.000491 -0.033795 0.000160 0.000215 22 H 0.000069 0.001435 -0.000441 -0.005205 0.006535 0.000001 23 H -0.000061 0.000220 0.000020 0.003783 -0.000230 0.000001 7 8 9 10 11 12 1 O 0.264797 -0.049626 -0.034084 -0.000935 -0.000027 0.000024 2 C -0.059602 0.001235 0.003252 -0.026687 0.002309 0.343218 3 H 0.006309 -0.000527 0.000260 0.005960 -0.000173 -0.064674 4 C -0.059602 0.001235 0.003252 -0.028431 0.000063 -0.048107 5 H 0.006309 -0.000527 0.000260 0.000872 0.000019 0.002838 6 O 0.264797 -0.049626 -0.034084 0.005344 0.000132 -0.049861 7 C 4.639607 0.358832 0.364983 0.001171 -0.000082 0.000408 8 H 0.358832 0.673620 -0.069857 0.001422 0.000313 0.002649 9 H 0.364983 -0.069857 0.627349 0.000368 -0.000003 -0.000444 10 C 0.001171 0.001422 0.000368 4.941697 0.367828 0.360505 11 H -0.000082 0.000313 -0.000003 0.367828 0.592201 -0.042708 12 C 0.000408 0.002649 -0.000444 0.360505 -0.042708 5.082385 13 H -0.000365 0.000090 -0.000004 -0.036686 -0.005661 0.369219 14 C 0.001171 0.001422 0.000368 0.664726 -0.047095 -0.045469 15 H -0.000082 0.000313 -0.000003 -0.047095 -0.006758 0.005446 16 C 0.000408 0.002649 -0.000444 -0.045469 0.005446 0.008008 17 H -0.000365 0.000090 -0.000004 0.006232 -0.000137 0.000148 18 C -0.000047 -0.000086 0.000014 -0.029883 0.003026 0.327552 19 H -0.000008 -0.000003 0.000000 0.005205 -0.000170 -0.036319 20 H 0.000002 0.000001 0.000000 -0.004543 0.000506 -0.025572 21 C -0.000047 -0.000086 0.000014 -0.030771 -0.000116 -0.043913 22 H -0.000008 -0.000003 0.000000 0.000968 0.000018 0.001133 23 H 0.000002 0.000001 0.000000 0.002201 -0.000009 0.001518 13 14 15 16 17 18 1 O -0.000065 0.005344 0.000132 -0.049861 0.000432 0.000215 2 C -0.037270 -0.028431 0.000063 -0.048107 0.005480 -0.033795 3 H -0.003932 0.000872 0.000019 0.002838 -0.000193 0.000160 4 C 0.005480 -0.026687 0.002309 0.343218 -0.037270 -0.016249 5 H -0.000193 0.005960 -0.000173 -0.064674 -0.003932 0.000491 6 O 0.000432 -0.000935 -0.000027 0.000024 -0.000065 0.002811 7 C -0.000365 0.001171 -0.000082 0.000408 -0.000365 -0.000047 8 H 0.000090 0.001422 0.000313 0.002649 0.000090 -0.000086 9 H -0.000004 0.000368 -0.000003 -0.000444 -0.000004 0.000014 10 C -0.036686 0.664726 -0.047095 -0.045469 0.006232 -0.029883 11 H -0.005661 -0.047095 -0.006758 0.005446 -0.000137 0.003026 12 C 0.369219 -0.045469 0.005446 0.008008 0.000148 0.327552 13 H 0.606830 0.006232 -0.000137 0.000148 0.000001 -0.036562 14 C 0.006232 4.941697 0.367828 0.360505 -0.036686 -0.030771 15 H -0.000137 0.367828 0.592201 -0.042708 -0.005661 -0.000116 16 C 0.000148 0.360505 -0.042708 5.082385 0.369219 -0.043913 17 H 0.000001 -0.036686 -0.005661 0.369219 0.606830 0.005288 18 C -0.036562 -0.030771 -0.000116 -0.043913 0.005288 5.111681 19 H -0.001858 0.000968 0.000018 0.001133 -0.000157 0.360620 20 H -0.002562 0.002201 -0.000009 0.001518 -0.000133 0.367222 21 C 0.005288 -0.029883 0.003026 0.327552 -0.036562 0.351543 22 H -0.000157 0.005205 -0.000170 -0.036319 -0.001858 -0.032473 23 H -0.000133 -0.004543 0.000506 -0.025572 -0.002562 -0.030269 19 20 21 22 23 1 O 0.000001 0.000001 0.002811 0.000069 -0.000061 2 C -0.005205 0.003783 -0.016249 0.001435 0.000220 3 H 0.006535 -0.000230 0.000491 -0.000441 0.000020 4 C 0.001435 0.000220 -0.033795 -0.005205 0.003783 5 H -0.000441 0.000020 0.000160 0.006535 -0.000230 6 O 0.000069 -0.000061 0.000215 0.000001 0.000001 7 C -0.000008 0.000002 -0.000047 -0.000008 0.000002 8 H -0.000003 0.000001 -0.000086 -0.000003 0.000001 9 H 0.000000 0.000000 0.000014 0.000000 0.000000 10 C 0.005205 -0.004543 -0.030771 0.000968 0.002201 11 H -0.000170 0.000506 -0.000116 0.000018 -0.000009 12 C -0.036319 -0.025572 -0.043913 0.001133 0.001518 13 H -0.001858 -0.002562 0.005288 -0.000157 -0.000133 14 C 0.000968 0.002201 -0.029883 0.005205 -0.004543 15 H 0.000018 -0.000009 0.003026 -0.000170 0.000506 16 C 0.001133 0.001518 0.327552 -0.036319 -0.025572 17 H -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 18 C 0.360620 0.367222 0.351543 -0.032473 -0.030269 19 H 0.605967 -0.036783 -0.032473 -0.008683 0.004279 20 H -0.036783 0.583397 -0.030269 0.004279 -0.009863 21 C -0.032473 -0.030269 5.111681 0.360620 0.367222 22 H -0.008683 0.004279 0.360620 0.605967 -0.036783 23 H 0.004279 -0.009863 0.367222 -0.036783 0.583397 Mulliken charges: 1 1 O -0.508716 2 C 0.129724 3 H 0.133402 4 C 0.129724 5 H 0.133402 6 O -0.508716 7 C 0.211411 8 H 0.126467 9 H 0.138806 10 C -0.113998 11 H 0.131078 12 C -0.147984 13 H 0.131865 14 C -0.113998 15 H 0.131078 16 C -0.147984 17 H 0.131865 18 C -0.276459 19 H 0.135870 20 H 0.146875 21 C -0.276459 22 H 0.135870 23 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.508716 2 C 0.263126 4 C 0.263126 6 O -0.508716 7 C 0.476684 10 C 0.017080 12 C -0.016118 14 C 0.017080 16 C -0.016118 18 C 0.006286 21 C 0.006286 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7018 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066114806D+02 E-N=-2.515053752105D+03 KE= 4.960199763204D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149503 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410118 1.247953 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418582 34 O -0.348714 1.567187 35 O -0.344940 1.574101 36 O -0.325571 2.237077 37 O -0.309059 1.459703 38 O -0.302317 1.580024 39 O -0.261942 1.612209 40 O -0.257652 2.138171 41 O -0.232180 1.732964 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647516 47 V 0.139419 1.036994 48 V 0.145294 1.227537 49 V 0.145501 1.326064 50 V 0.161939 1.279273 51 V 0.163583 1.437119 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720956 57 V 0.211609 1.642390 58 V 0.224739 1.678882 59 V 0.228396 1.345012 60 V 0.238406 2.262717 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084212 67 V 0.414580 2.306763 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955131 71 V 0.535601 1.884555 72 V 0.540798 2.627000 73 V 0.559943 2.117024 74 V 0.564685 2.336914 75 V 0.581442 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488713 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258092 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570431 92 V 0.841881 2.706107 93 V 0.854250 2.520541 94 V 0.856024 2.398335 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818867 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655764 108 V 1.107316 2.604108 109 V 1.108403 2.749575 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421370 116 V 1.300878 2.671131 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447028 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817098 150 V 2.222344 3.630895 151 V 2.245368 3.718287 152 V 2.250939 3.954375 153 V 2.282066 3.635575 154 V 2.285167 3.656076 155 V 2.310645 3.676163 156 V 2.364173 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336328 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511251 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199763204D+02 1\1\GINC-CX1-140-1-4\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\19-Oct-2 017\0\\# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=gr id=ultrafine pop=full\\Title Card Required\\0,1\O,1.7231986102,-1.1438 24744,-0.2756157192\C,0.4346952569,0.776903641,-0.7610697278\H,0.33895 16829,1.1878063593,-1.7737518107\C,0.4346953355,-0.7769039516,-0.76106 9601\H,0.3389518032,-1.187806837,-1.7737516202\O,1.723198497,1.1438246 355,-0.2756158999\C,2.3435667748,0.0000000238,0.2765480613\H,2.2471804 916,0.000000104,1.3720602335\H,3.4027039952,0.0000000553,-0.0082440317 \C,-0.6277155535,0.6693743763,1.4872303794\H,-0.5579436822,1.277763506 3,2.3848951972\C,-0.7331149702,1.294555548,0.1156528726\H,-0.714146467 2,2.3878036652,0.1497123857\C,-0.6277154952,-0.6693744287,1.4872304863 \H,-0.5579435729,-1.2777634109,2.3848954004\C,-0.7331148422,-1.2945558 329,0.1156530816\H,-0.7141462282,-2.3878039428,0.1497127688\C,-2.03918 52146,0.7779894752,-0.5569741901\H,-2.1041405421,1.1685295649,-1.58052 3647\H,-2.9038622112,1.1697367043,-0.012912146\C,-2.0391851363,-0.7779 900054,-0.5569740634\H,-2.1041404385,-1.1685302667,-1.5805234574\H,-2. 9038620931,-1.1697372274,-0.0129119523\\Version=ES64L-G09RevD.01\State =1-A\HF=-500.5857096\RMSD=4.116e-09\RMSF=2.692e-05\Dipole=-0.6590061,0 .,0.0376834\Quadrupole=-0.694953,-1.3340654,2.0290184,0.0000002,1.4613 137,0.0000003\PG=C01 [X(C9H12O2)]\\@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 20 minutes 2.1 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 19 13:04:24 2017. 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=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-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=3,18=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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.7231986102,-1.143824744,-0.2756157192 C,0,0.4346952569,0.776903641,-0.7610697278 H,0,0.3389516829,1.1878063593,-1.7737518107 C,0,0.4346953355,-0.7769039516,-0.761069601 H,0,0.3389518032,-1.187806837,-1.7737516202 O,0,1.723198497,1.1438246355,-0.2756158999 C,0,2.3435667748,0.0000000238,0.2765480613 H,0,2.2471804916,0.000000104,1.3720602335 H,0,3.4027039952,0.0000000553,-0.0082440317 C,0,-0.6277155535,0.6693743763,1.4872303794 H,0,-0.5579436822,1.2777635063,2.3848951972 C,0,-0.7331149702,1.294555548,0.1156528726 H,0,-0.7141464672,2.3878036652,0.1497123857 C,0,-0.6277154952,-0.6693744287,1.4872304863 H,0,-0.5579435729,-1.2777634109,2.3848954004 C,0,-0.7331148422,-1.2945558329,0.1156530816 H,0,-0.7141462282,-2.3878039428,0.1497127688 C,0,-2.0391852146,0.7779894752,-0.5569741901 H,0,-2.1041405421,1.1685295649,-1.580523647 H,0,-2.9038622112,1.1697367043,-0.012912146 C,0,-2.0391851363,-0.7779900054,-0.5569740634 H,0,-2.1041404385,-1.1685302667,-1.5805234574 H,0,-2.9038620931,-1.1697372274,-0.0129119523 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.425 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4135 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.5538 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.425 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5493 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0971 calculate D2E/DX2 analytically ! ! R8 R(4,16) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4135 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0997 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0968 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0866 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.511 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3387 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.5573 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0866 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.511 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0939 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.5573 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0974 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0941 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.556 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0974 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 108.7574 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 111.9965 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 107.2743 calculate D2E/DX2 analytically ! ! A4 A(3,2,12) 109.3555 calculate D2E/DX2 analytically ! ! A5 A(4,2,6) 104.9214 calculate D2E/DX2 analytically ! ! A6 A(4,2,12) 109.5188 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 113.7507 calculate D2E/DX2 analytically ! ! A8 A(1,4,2) 104.9214 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 107.2743 calculate D2E/DX2 analytically ! ! A10 A(1,4,16) 113.7507 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 111.9965 calculate D2E/DX2 analytically ! ! A12 A(2,4,16) 109.5188 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 109.3555 calculate D2E/DX2 analytically ! ! A14 A(2,6,7) 108.7574 calculate D2E/DX2 analytically ! ! A15 A(1,7,6) 108.0348 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 110.5276 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 108.8075 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 110.5276 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 108.8075 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 110.0784 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 121.5123 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 124.0472 calculate D2E/DX2 analytically ! ! A23 A(12,10,14) 114.4405 calculate D2E/DX2 analytically ! ! A24 A(2,12,10) 108.8346 calculate D2E/DX2 analytically ! ! A25 A(2,12,13) 109.7826 calculate D2E/DX2 analytically ! ! A26 A(2,12,18) 106.0766 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 112.5825 calculate D2E/DX2 analytically ! ! A28 A(10,12,18) 108.2597 calculate D2E/DX2 analytically ! ! A29 A(13,12,18) 111.069 calculate D2E/DX2 analytically ! ! A30 A(10,14,15) 124.0472 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 114.4405 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 121.5123 calculate D2E/DX2 analytically ! ! A33 A(4,16,14) 108.8346 calculate D2E/DX2 analytically ! ! A34 A(4,16,17) 109.7826 calculate D2E/DX2 analytically ! ! A35 A(4,16,21) 106.0766 calculate D2E/DX2 analytically ! ! A36 A(14,16,17) 112.5825 calculate D2E/DX2 analytically ! ! A37 A(14,16,21) 108.2597 calculate D2E/DX2 analytically ! ! A38 A(17,16,21) 111.069 calculate D2E/DX2 analytically ! ! A39 A(12,18,19) 109.5384 calculate D2E/DX2 analytically ! ! A40 A(12,18,20) 109.2239 calculate D2E/DX2 analytically ! ! A41 A(12,18,21) 109.3728 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.8463 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.98 calculate D2E/DX2 analytically ! ! A45 A(16,21,18) 109.3728 calculate D2E/DX2 analytically ! ! A46 A(16,21,22) 109.5384 calculate D2E/DX2 analytically ! ! A47 A(16,21,23) 109.2239 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.8463 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.98 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 106.8328 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,2) 12.8638 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) 132.1255 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,16) -106.8078 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,6) -21.4784 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,8) 99.5654 calculate D2E/DX2 analytically ! ! D6 D(4,1,7,9) -139.4517 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,1) 116.0452 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,16) -121.4961 calculate D2E/DX2 analytically ! ! D10 D(6,2,4,1) 0.0 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,5) -116.0452 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,16) 122.4587 calculate D2E/DX2 analytically ! ! D13 D(12,2,4,1) -122.4587 calculate D2E/DX2 analytically ! ! D14 D(12,2,4,5) 121.4961 calculate D2E/DX2 analytically ! ! D15 D(12,2,4,16) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,7) -132.1255 calculate D2E/DX2 analytically ! ! D17 D(4,2,6,7) -12.8638 calculate D2E/DX2 analytically ! ! D18 D(12,2,6,7) 106.8078 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,10) 177.2902 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,13) -59.0767 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,18) 61.0058 calculate D2E/DX2 analytically ! ! D22 D(4,2,12,10) 54.2164 calculate D2E/DX2 analytically ! ! D23 D(4,2,12,13) 177.8495 calculate D2E/DX2 analytically ! ! D24 D(4,2,12,18) -62.068 calculate D2E/DX2 analytically ! ! D25 D(6,2,12,10) -62.8136 calculate D2E/DX2 analytically ! ! D26 D(6,2,12,13) 60.8196 calculate D2E/DX2 analytically ! ! D27 D(6,2,12,18) -179.098 calculate D2E/DX2 analytically ! ! D28 D(1,4,16,14) 62.8136 calculate D2E/DX2 analytically ! ! D29 D(1,4,16,17) -60.8196 calculate D2E/DX2 analytically ! ! D30 D(1,4,16,21) 179.098 calculate D2E/DX2 analytically ! ! D31 D(2,4,16,14) -54.2164 calculate D2E/DX2 analytically ! ! D32 D(2,4,16,17) -177.8495 calculate D2E/DX2 analytically ! ! D33 D(2,4,16,21) 62.068 calculate D2E/DX2 analytically ! ! D34 D(5,4,16,14) -177.2902 calculate D2E/DX2 analytically ! ! D35 D(5,4,16,17) 59.0767 calculate D2E/DX2 analytically ! ! D36 D(5,4,16,21) -61.0057 calculate D2E/DX2 analytically ! ! D37 D(2,6,7,1) 21.4784 calculate D2E/DX2 analytically ! ! D38 D(2,6,7,8) -99.5654 calculate D2E/DX2 analytically ! ! D39 D(2,6,7,9) 139.4517 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,2) 122.8248 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,13) 0.8761 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,18) -122.2998 calculate D2E/DX2 analytically ! ! D43 D(14,10,12,2) -57.1264 calculate D2E/DX2 analytically ! ! D44 D(14,10,12,13) -179.0752 calculate D2E/DX2 analytically ! ! D45 D(14,10,12,18) 57.749 calculate D2E/DX2 analytically ! ! D46 D(11,10,14,15) 0.0 calculate D2E/DX2 analytically ! ! D47 D(11,10,14,16) -179.9498 calculate D2E/DX2 analytically ! ! D48 D(12,10,14,15) 179.9498 calculate D2E/DX2 analytically ! ! D49 D(12,10,14,16) 0.0 calculate D2E/DX2 analytically ! ! D50 D(2,12,18,19) -59.7006 calculate D2E/DX2 analytically ! ! D51 D(2,12,18,20) -176.3907 calculate D2E/DX2 analytically ! ! D52 D(2,12,18,21) 61.971 calculate D2E/DX2 analytically ! ! D53 D(10,12,18,19) -176.3723 calculate D2E/DX2 analytically ! ! D54 D(10,12,18,20) 66.9376 calculate D2E/DX2 analytically ! ! D55 D(10,12,18,21) -54.7007 calculate D2E/DX2 analytically ! ! D56 D(13,12,18,19) 59.5406 calculate D2E/DX2 analytically ! ! D57 D(13,12,18,20) -57.1495 calculate D2E/DX2 analytically ! ! D58 D(13,12,18,21) -178.7878 calculate D2E/DX2 analytically ! ! D59 D(10,14,16,4) 57.1264 calculate D2E/DX2 analytically ! ! D60 D(10,14,16,17) 179.0752 calculate D2E/DX2 analytically ! ! D61 D(10,14,16,21) -57.749 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,4) -122.8248 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,17) -0.8761 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,21) 122.2998 calculate D2E/DX2 analytically ! ! D65 D(4,16,21,18) -61.971 calculate D2E/DX2 analytically ! ! D66 D(4,16,21,22) 59.7006 calculate D2E/DX2 analytically ! ! D67 D(4,16,21,23) 176.3907 calculate D2E/DX2 analytically ! ! D68 D(14,16,21,18) 54.7007 calculate D2E/DX2 analytically ! ! D69 D(14,16,21,22) 176.3723 calculate D2E/DX2 analytically ! ! D70 D(14,16,21,23) -66.9376 calculate D2E/DX2 analytically ! ! D71 D(17,16,21,18) 178.7878 calculate D2E/DX2 analytically ! ! D72 D(17,16,21,22) -59.5406 calculate D2E/DX2 analytically ! ! D73 D(17,16,21,23) 57.1495 calculate D2E/DX2 analytically ! ! D74 D(12,18,21,16) 0.0 calculate D2E/DX2 analytically ! ! D75 D(12,18,21,22) -120.8797 calculate D2E/DX2 analytically ! ! D76 D(12,18,21,23) 120.5731 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,16) 120.8797 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -118.5473 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,16) -120.5731 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 118.5473 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) 0.0 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 8 0 1.723199 -1.143825 -0.275616 2 6 0 0.434695 0.776904 -0.761070 3 1 0 0.338952 1.187806 -1.773752 4 6 0 0.434695 -0.776904 -0.761070 5 1 0 0.338952 -1.187807 -1.773752 6 8 0 1.723198 1.143825 -0.275616 7 6 0 2.343567 0.000000 0.276548 8 1 0 2.247180 0.000000 1.372060 9 1 0 3.402704 0.000000 -0.008244 10 6 0 -0.627716 0.669374 1.487230 11 1 0 -0.557944 1.277764 2.384895 12 6 0 -0.733115 1.294556 0.115653 13 1 0 -0.714146 2.387804 0.149712 14 6 0 -0.627715 -0.669374 1.487230 15 1 0 -0.557944 -1.277763 2.384895 16 6 0 -0.733115 -1.294556 0.115653 17 1 0 -0.714146 -2.387804 0.149713 18 6 0 -2.039185 0.777989 -0.556974 19 1 0 -2.104141 1.168530 -1.580524 20 1 0 -2.903862 1.169737 -0.012912 21 6 0 -2.039185 -0.777990 -0.556974 22 1 0 -2.104140 -1.168530 -1.580523 23 1 0 -2.903862 -1.169737 -0.012912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363282 0.000000 3 H 3.097911 1.097056 0.000000 4 C 1.424969 1.553808 2.212415 0.000000 5 H 2.040217 2.212415 2.375613 1.097056 0.000000 6 O 2.287649 1.424969 2.040217 2.363282 3.097911 7 C 1.413533 2.307384 3.103723 2.307384 3.103723 8 H 2.073096 2.904983 3.866310 2.904983 3.866310 9 H 2.049527 3.159019 3.730212 3.159019 3.730212 10 C 3.452842 2.489002 3.440526 2.876681 3.875251 11 H 4.259814 3.336658 4.255215 3.886397 4.917093 12 C 3.483140 1.549318 2.174988 2.534436 3.298681 13 H 4.312071 2.178155 2.499745 3.487798 4.194487 14 C 2.976496 2.876681 3.875251 2.489002 3.440526 15 H 3.507117 3.886397 4.917093 3.336658 4.255215 16 C 2.491844 2.534436 3.298681 1.549318 2.174988 17 H 2.769303 3.487798 4.194487 2.178155 2.499745 18 C 4.234155 2.482285 2.702597 2.929067 3.316691 19 H 4.658143 2.696398 2.450797 3.301803 3.399759 20 H 5.179891 3.443838 3.690085 3.936384 4.378859 21 C 3.790584 2.929067 3.316691 2.482285 2.702597 22 H 4.043751 3.301803 3.399759 2.696398 2.450798 23 H 4.634585 3.936384 4.378859 3.443838 3.690085 6 7 8 9 10 6 O 0.000000 7 C 1.413533 0.000000 8 H 2.073096 1.099744 0.000000 9 H 2.049527 1.096758 1.800132 0.000000 10 C 2.976496 3.277550 2.954040 4.350723 0.000000 11 H 3.507117 3.807436 3.244570 4.800680 1.086650 12 C 2.491844 3.341816 3.483762 4.335461 1.511021 13 H 2.769303 3.881663 3.995647 4.761829 2.179317 14 C 3.452842 3.277550 2.954040 4.350723 1.338749 15 H 4.259814 3.807436 3.244570 4.800680 2.145231 16 C 3.483140 3.341816 3.483762 4.335461 2.397781 17 H 4.312071 3.881663 3.995647 4.761829 3.338078 18 C 3.790584 4.528636 4.764386 5.524539 2.486527 19 H 4.043751 4.959463 5.386762 5.844900 3.440945 20 H 4.634585 5.384012 5.460739 6.414132 2.771576 21 C 4.234155 4.528636 4.764386 5.524539 2.875045 22 H 4.658143 4.959463 5.386762 5.844900 3.868958 23 H 5.179891 5.384012 5.460739 6.414132 3.288404 11 12 13 14 15 11 H 0.000000 12 C 2.276055 0.000000 13 H 2.500526 1.093943 0.000000 14 C 2.145231 2.397781 3.338078 0.000000 15 H 2.555527 3.434672 4.296141 1.086650 0.000000 16 C 3.434672 2.589111 3.682566 1.511021 2.276055 17 H 4.296141 3.682566 4.775608 2.179317 2.500526 18 C 3.331433 1.557269 2.201508 2.875045 3.882627 19 H 4.257605 2.184630 2.532278 3.868958 4.909137 20 H 3.356260 2.178130 2.510974 3.288404 4.152478 21 C 3.882627 2.540412 3.503910 2.486527 3.331433 22 H 4.909137 3.289911 4.192053 3.440945 4.257605 23 H 4.152478 3.286550 4.180598 2.771576 3.356260 16 17 18 19 20 16 C 0.000000 17 H 1.093943 0.000000 18 C 2.540412 3.503910 0.000000 19 H 3.289911 4.192053 1.097449 0.000000 20 H 3.286550 4.180598 1.094137 1.759819 0.000000 21 C 1.557269 2.201508 1.555979 2.200184 2.199388 22 H 2.184630 2.532278 2.200184 2.337060 2.926509 23 H 2.178130 2.510974 2.199388 2.926509 2.339474 21 22 23 21 C 0.000000 22 H 1.097449 0.000000 23 H 1.094137 1.759819 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 8 0 1.726696 -1.143825 -0.272221 2 6 0 0.440417 0.776904 -0.763537 3 1 0 0.349286 1.187807 -1.776645 4 6 0 0.440417 -0.776904 -0.763537 5 1 0 0.349286 -1.187807 -1.776645 6 8 0 1.726696 1.143825 -0.272221 7 6 0 2.344543 0.000000 0.282763 8 1 0 2.243169 0.000000 1.377824 9 1 0 3.404966 0.000000 0.002797 10 6 0 -0.632222 0.669374 1.479901 11 1 0 -0.566539 1.277763 2.377874 12 6 0 -0.731374 1.294556 0.107858 13 1 0 -0.712561 2.387804 0.142004 14 6 0 -0.632222 -0.669374 1.479901 15 1 0 -0.566539 -1.277763 2.377874 16 6 0 -0.731374 -1.294556 0.107858 17 1 0 -0.712561 -2.387804 0.142004 18 6 0 -2.034367 0.777990 -0.570710 19 1 0 -2.094661 1.168530 -1.594545 20 1 0 -2.901513 1.169737 -0.030591 21 6 0 -2.034367 -0.777990 -0.570710 22 1 0 -2.094661 -1.168530 -1.594545 23 1 0 -2.901513 -1.169737 -0.030591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 S 6 bf 1 - 1 3.262982456962 -2.161515415131 -0.514422620233 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 3.262982456962 -2.161515415131 -0.514422620233 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 3.262982456962 -2.161515415131 -0.514422620233 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 3.262982456962 -2.161515415131 -0.514422620233 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.832267154052 1.468135402921 -1.442876565145 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.832267154052 1.468135402921 -1.442876565145 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.832267154052 1.468135402921 -1.442876565145 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.832267154052 1.468135402921 -1.442876565145 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.660054884158 2.244629165578 -3.357372407885 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.660054884158 2.244629165578 -3.357372407885 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 0.832267153804 -1.468135410210 -1.442876553537 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 0.832267153804 -1.468135410210 -1.442876553537 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 0.832267153804 -1.468135410210 -1.442876553537 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 0.832267153804 -1.468135410210 -1.442876553537 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.660054883889 -2.244629173193 -3.357372396546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.660054883889 -2.244629173193 -3.357372396546 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.262982462296 2.161515400304 -0.514422626205 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 3.262982462296 2.161515400304 -0.514422626205 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 3.262982462296 2.161515400304 -0.514422626205 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.262982462296 2.161515400304 -0.514422626205 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.430544526058 0.000000000000 0.534343823674 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 4.430544526058 0.000000000000 0.534343823674 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 4.430544526058 0.000000000000 0.534343823674 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.430544526058 0.000000000000 0.534343823674 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.238974968015 0.000000000000 2.603710855382 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.238974968015 0.000000000000 2.603710855382 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 6.434453921796 0.000000000000 0.005285076389 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 6.434453921796 0.000000000000 0.005285076389 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.194725951330 1.264934313395 2.796607925024 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.194725951330 1.264934313395 2.796607925024 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.194725951330 1.264934313395 2.796607925024 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.194725951330 1.264934313395 2.796607925024 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.070602664070 2.414623012849 4.493531532477 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.070602664070 2.414623012849 4.493531532477 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -1.382096324452 2.446355722692 0.203821988582 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -1.382096324452 2.446355722692 0.203821988582 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -1.382096324452 2.446355722692 0.203821988582 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -1.382096324452 2.446355722692 0.203821988582 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -1.346544425952 4.512295252563 0.268347873289 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -1.346544425952 4.512295252563 0.268347873289 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.194725969442 -1.264934288840 2.796607930502 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -1.194725969442 -1.264934288840 2.796607930502 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -1.194725969442 -1.264934288840 2.796607930502 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.194725969442 -1.264934288840 2.796607930502 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -1.070602702411 -2.414622985807 4.493531541288 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -1.070602702411 -2.414622985807 4.493531541288 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -1.382096330724 -2.446355714887 0.203822003625 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 -1.382096330724 -2.446355714887 0.203822003625 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 -1.382096330724 -2.446355714887 0.203822003625 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -1.382096330724 -2.446355714887 0.203822003625 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.346544431926 -4.512295244723 0.268347896719 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.346544431926 -4.512295244723 0.268347896719 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.844397352594 1.470187539371 -1.078485636113 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.844397352594 1.470187539371 -1.078485636113 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.844397352594 1.470187539371 -1.078485636113 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.844397352594 1.470187539371 -1.078485636113 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -3.958335351321 2.208201509157 -3.013252671848 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -3.958335351321 2.208201509157 -3.013252671848 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.483065182651 2.210482518618 -0.057809222229 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -5.483065182651 2.210482518618 -0.057809222229 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.844397353773 -1.470187547445 -1.078485624907 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -3.844397353773 -1.470187547445 -1.078485624907 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -3.844397353773 -1.470187547445 -1.078485624907 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.844397353773 -1.470187547445 -1.078485624907 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.958335379446 -2.208201528713 -3.013252656434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -3.958335379446 -2.208201528713 -3.013252656434 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.483065183743 -2.210482507254 -0.057809199331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.483065183743 -2.210482507254 -0.057809199331 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066114806 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.29D-13 7.94D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.74D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 O 1S -0.70191 0.70197 -0.00008 -0.00006 -0.00017 2 2S -0.01814 0.01821 -0.00003 -0.00006 -0.00059 3 2PX 0.00024 -0.00023 -0.00010 0.00009 0.00006 4 2PY -0.00060 0.00056 -0.00002 0.00001 -0.00003 5 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 6 3S -0.00954 0.00942 0.00131 0.00086 0.00504 7 3PX 0.00036 -0.00022 0.00064 -0.00051 -0.00128 8 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 9 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 10 4XX 0.00585 -0.00583 -0.00019 -0.00036 -0.00057 11 4YY 0.00584 -0.00592 -0.00050 -0.00002 -0.00045 12 4ZZ 0.00583 -0.00582 0.00001 -0.00012 -0.00035 13 4XY 0.00001 0.00000 -0.00017 0.00009 0.00012 14 4XZ 0.00000 -0.00004 -0.00016 -0.00021 -0.00028 15 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 16 2 C 1S 0.00001 -0.00001 -0.00018 0.70222 -0.70256 17 2S 0.00011 0.00017 -0.00039 0.03513 -0.03645 18 2PX 0.00026 0.00020 0.00002 0.00041 -0.00029 19 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 20 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 21 3S -0.00157 -0.00120 0.00121 -0.01053 0.02515 22 3PX -0.00142 -0.00074 0.00080 0.00035 -0.00035 23 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 24 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 25 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 26 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 27 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 28 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 29 4XZ 0.00005 0.00004 0.00014 0.00009 -0.00008 30 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 31 3 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 32 2S -0.00002 0.00010 0.00025 0.00155 -0.00120 33 4 C 1S -0.00001 -0.00001 -0.00018 0.70222 0.70256 34 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 35 2PX -0.00026 0.00020 0.00002 0.00041 0.00029 36 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 37 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 38 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02515 39 3PX 0.00142 -0.00074 0.00080 0.00035 0.00035 40 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 41 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 42 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 43 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 44 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 45 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 46 4XZ -0.00005 0.00004 0.00014 0.00009 0.00008 47 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 48 5 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 49 2S 0.00002 0.00010 0.00025 0.00155 0.00120 50 6 O 1S 0.70197 0.70191 -0.00008 -0.00006 0.00017 51 2S 0.01814 0.01821 -0.00003 -0.00006 0.00059 52 2PX -0.00024 -0.00023 -0.00010 0.00009 -0.00006 53 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 54 2PZ 0.00005 0.00008 -0.00005 0.00006 0.00001 55 3S 0.00955 0.00942 0.00131 0.00086 -0.00504 56 3PX -0.00036 -0.00022 0.00064 -0.00051 0.00128 57 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 58 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 59 4XX -0.00585 -0.00583 -0.00019 -0.00036 0.00057 60 4YY -0.00584 -0.00592 -0.00050 -0.00002 0.00045 61 4ZZ -0.00583 -0.00582 0.00001 -0.00012 0.00035 62 4XY 0.00001 0.00000 0.00017 -0.00009 0.00012 63 4XZ 0.00000 -0.00004 -0.00016 -0.00021 0.00028 64 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 65 7 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 66 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 67 2PX 0.00000 -0.00019 -0.00080 0.00002 0.00000 68 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 69 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 70 3S 0.00000 -0.00295 -0.01382 0.00293 0.00000 71 3PX 0.00000 0.00061 0.00078 -0.00182 0.00000 72 3PY -0.00122 0.00000 0.00000 0.00000 0.00006 73 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 74 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 75 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 76 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 77 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00007 0.00005 0.00020 0.00000 79 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 80 8 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 81 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 82 9 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 83 2S 0.00000 0.00010 0.00232 0.00039 0.00000 84 10 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 85 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 86 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 87 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 88 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 89 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 90 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 91 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 92 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 93 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 94 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 95 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 96 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 97 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 98 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 99 11 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 100 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 101 12 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 102 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 103 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 104 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 105 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 106 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 107 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 108 3PY 0.00005 0.00017 0.00067 -0.00046 0.00144 109 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 110 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 111 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 112 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 113 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 114 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 115 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 116 13 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 117 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 118 14 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 119 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 120 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 121 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 122 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 123 3S 0.00008 0.00025 0.00091 0.00003 0.00294 124 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 125 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 126 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 127 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 128 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 129 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 130 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 131 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 132 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 133 15 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 134 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 135 16 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 136 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 137 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 138 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 139 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 140 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 141 3PX 0.00018 -0.00030 -0.00020 0.00182 0.00267 142 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 143 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 144 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 145 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 146 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 147 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 148 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 149 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 150 17 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 151 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 152 18 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 153 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 154 2PX 0.00003 0.00003 -0.00001 -0.00010 0.00014 155 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 156 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 157 3S -0.00066 -0.00048 0.00016 0.00054 -0.00079 158 3PX -0.00045 -0.00027 0.00025 0.00044 -0.00097 159 3PY 0.00012 -0.00007 -0.00014 0.00009 -0.00025 160 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 161 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 162 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 163 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 164 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 165 4XZ -0.00001 0.00000 0.00002 -0.00003 0.00005 166 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 167 19 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 168 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 169 20 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 170 2S -0.00014 -0.00006 0.00011 0.00041 -0.00062 171 21 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 172 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 173 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 174 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 175 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 176 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 177 3PX 0.00045 -0.00027 0.00025 0.00044 0.00097 178 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 179 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 180 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 181 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 182 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 183 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 184 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 185 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 186 22 H 1S -0.00006 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4XZ 0.00722 79 4YZ 0.02011 80 8 H 1S 0.54247 81 2S 0.33106 82 9 H 1S 0.54209 83 2S 0.31911 84 10 C 1S 1.99210 85 2S 0.70555 86 2PX 0.57244 87 2PY 0.76837 88 2PZ 0.71952 89 3S 0.52502 90 3PX 0.42257 91 3PY 0.19649 92 3PZ 0.20269 93 4XX -0.02404 94 4YY 0.00293 95 4ZZ 0.00779 96 4XY 0.00574 97 4XZ 0.00254 98 4YZ 0.01428 99 11 H 1S 0.53063 100 2S 0.33829 101 12 C 1S 1.99291 102 2S 0.68139 103 2PX 0.68370 104 2PY 0.72317 105 2PZ 0.69257 106 3S 0.58887 107 3PX 0.23186 108 3PY 0.29443 109 3PZ 0.23490 110 4XX -0.00571 111 4YY 0.01097 112 4ZZ -0.00379 113 4XY 0.00546 114 4XZ 0.01077 115 4YZ 0.00647 116 13 H 1S 0.53453 117 2S 0.33361 118 14 C 1S 1.99210 119 2S 0.70555 120 2PX 0.57244 121 2PY 0.76837 122 2PZ 0.71952 123 3S 0.52502 124 3PX 0.42257 125 3PY 0.19649 126 3PZ 0.20269 127 4XX -0.02404 128 4YY 0.00293 129 4ZZ 0.00779 130 4XY 0.00574 131 4XZ 0.00254 132 4YZ 0.01428 133 15 H 1S 0.53063 134 2S 0.33829 135 16 C 1S 1.99291 136 2S 0.68139 137 2PX 0.68370 138 2PY 0.72317 139 2PZ 0.69257 140 3S 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0.006535 0.001435 -0.000441 0.000069 20 H 0.000001 0.003783 -0.000230 0.000220 0.000020 -0.000061 21 C 0.002811 -0.016249 0.000491 -0.033795 0.000160 0.000215 22 H 0.000069 0.001435 -0.000441 -0.005205 0.006535 0.000001 23 H -0.000061 0.000220 0.000020 0.003783 -0.000230 0.000001 7 8 9 10 11 12 1 O 0.264797 -0.049626 -0.034084 -0.000935 -0.000027 0.000024 2 C -0.059602 0.001235 0.003252 -0.026687 0.002309 0.343218 3 H 0.006309 -0.000527 0.000260 0.005960 -0.000173 -0.064674 4 C -0.059602 0.001235 0.003252 -0.028431 0.000063 -0.048107 5 H 0.006309 -0.000527 0.000260 0.000872 0.000019 0.002838 6 O 0.264797 -0.049626 -0.034084 0.005344 0.000132 -0.049861 7 C 4.639606 0.358832 0.364983 0.001171 -0.000082 0.000408 8 H 0.358832 0.673620 -0.069857 0.001422 0.000313 0.002649 9 H 0.364983 -0.069857 0.627350 0.000368 -0.000003 -0.000444 10 C 0.001171 0.001422 0.000368 4.941698 0.367828 0.360505 11 H -0.000082 0.000313 -0.000003 0.367828 0.592201 -0.042708 12 C 0.000408 0.002649 -0.000444 0.360505 -0.042708 5.082384 13 H -0.000365 0.000090 -0.000004 -0.036686 -0.005661 0.369219 14 C 0.001171 0.001422 0.000368 0.664726 -0.047095 -0.045469 15 H -0.000082 0.000313 -0.000003 -0.047095 -0.006758 0.005446 16 C 0.000408 0.002649 -0.000444 -0.045469 0.005446 0.008008 17 H -0.000365 0.000090 -0.000004 0.006232 -0.000137 0.000148 18 C -0.000047 -0.000086 0.000014 -0.029883 0.003026 0.327552 19 H -0.000008 -0.000003 0.000000 0.005205 -0.000170 -0.036319 20 H 0.000002 0.000001 0.000000 -0.004543 0.000506 -0.025572 21 C -0.000047 -0.000086 0.000014 -0.030771 -0.000116 -0.043913 22 H -0.000008 -0.000003 0.000000 0.000968 0.000018 0.001133 23 H 0.000002 0.000001 0.000000 0.002201 -0.000009 0.001518 13 14 15 16 17 18 1 O -0.000065 0.005344 0.000132 -0.049861 0.000432 0.000215 2 C -0.037270 -0.028431 0.000063 -0.048107 0.005480 -0.033795 3 H -0.003932 0.000872 0.000019 0.002838 -0.000193 0.000160 4 C 0.005480 -0.026687 0.002309 0.343218 -0.037270 -0.016249 5 H -0.000193 0.005960 -0.000173 -0.064674 -0.003932 0.000491 6 O 0.000432 -0.000935 -0.000027 0.000024 -0.000065 0.002811 7 C -0.000365 0.001171 -0.000082 0.000408 -0.000365 -0.000047 8 H 0.000090 0.001422 0.000313 0.002649 0.000090 -0.000086 9 H -0.000004 0.000368 -0.000003 -0.000444 -0.000004 0.000014 10 C -0.036686 0.664726 -0.047095 -0.045469 0.006232 -0.029883 11 H -0.005661 -0.047095 -0.006758 0.005446 -0.000137 0.003026 12 C 0.369219 -0.045469 0.005446 0.008008 0.000148 0.327552 13 H 0.606830 0.006232 -0.000137 0.000148 0.000001 -0.036562 14 C 0.006232 4.941698 0.367828 0.360505 -0.036686 -0.030771 15 H -0.000137 0.367828 0.592201 -0.042708 -0.005661 -0.000116 16 C 0.000148 0.360505 -0.042708 5.082384 0.369219 -0.043913 17 H 0.000001 -0.036686 -0.005661 0.369219 0.606830 0.005288 18 C -0.036562 -0.030771 -0.000116 -0.043913 0.005288 5.111681 19 H -0.001858 0.000968 0.000018 0.001133 -0.000157 0.360620 20 H -0.002562 0.002201 -0.000009 0.001518 -0.000133 0.367222 21 C 0.005288 -0.029883 0.003026 0.327552 -0.036562 0.351543 22 H -0.000157 0.005205 -0.000170 -0.036319 -0.001858 -0.032473 23 H -0.000133 -0.004543 0.000506 -0.025572 -0.002562 -0.030269 19 20 21 22 23 1 O 0.000001 0.000001 0.002811 0.000069 -0.000061 2 C -0.005205 0.003783 -0.016249 0.001435 0.000220 3 H 0.006535 -0.000230 0.000491 -0.000441 0.000020 4 C 0.001435 0.000220 -0.033795 -0.005205 0.003783 5 H -0.000441 0.000020 0.000160 0.006535 -0.000230 6 O 0.000069 -0.000061 0.000215 0.000001 0.000001 7 C -0.000008 0.000002 -0.000047 -0.000008 0.000002 8 H -0.000003 0.000001 -0.000086 -0.000003 0.000001 9 H 0.000000 0.000000 0.000014 0.000000 0.000000 10 C 0.005205 -0.004543 -0.030771 0.000968 0.002201 11 H -0.000170 0.000506 -0.000116 0.000018 -0.000009 12 C -0.036319 -0.025572 -0.043913 0.001133 0.001518 13 H -0.001858 -0.002562 0.005288 -0.000157 -0.000133 14 C 0.000968 0.002201 -0.029883 0.005205 -0.004543 15 H 0.000018 -0.000009 0.003026 -0.000170 0.000506 16 C 0.001133 0.001518 0.327552 -0.036319 -0.025572 17 H -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 18 C 0.360620 0.367222 0.351543 -0.032473 -0.030269 19 H 0.605967 -0.036783 -0.032473 -0.008683 0.004279 20 H -0.036783 0.583397 -0.030269 0.004279 -0.009863 21 C -0.032473 -0.030269 5.111681 0.360620 0.367222 22 H -0.008683 0.004279 0.360620 0.605967 -0.036783 23 H 0.004279 -0.009863 0.367222 -0.036783 0.583397 Mulliken charges: 1 1 O -0.508716 2 C 0.129723 3 H 0.133402 4 C 0.129723 5 H 0.133402 6 O -0.508716 7 C 0.211412 8 H 0.126467 9 H 0.138806 10 C -0.113998 11 H 0.131078 12 C -0.147983 13 H 0.131865 14 C -0.113998 15 H 0.131078 16 C -0.147983 17 H 0.131865 18 C -0.276459 19 H 0.135870 20 H 0.146875 21 C -0.276459 22 H 0.135870 23 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.508716 2 C 0.263126 4 C 0.263126 6 O -0.508716 7 C 0.476685 10 C 0.017080 12 C -0.016118 14 C 0.017080 16 C -0.016118 18 C 0.006286 21 C 0.006286 APT charges: 1 1 O -0.688287 2 C 0.434933 3 H -0.070861 4 C 0.434933 5 H -0.070861 6 O -0.688287 7 C 0.839480 8 H -0.093061 9 H -0.079990 10 C -0.035101 11 H 0.011831 12 C 0.049084 13 H -0.043183 14 C -0.035101 15 H 0.011831 16 C 0.049084 17 H -0.043183 18 C 0.091033 19 H -0.042335 20 H -0.040329 21 C 0.091033 22 H -0.042335 23 H -0.040329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.688287 2 C 0.364073 4 C 0.364073 6 O -0.688287 7 C 0.666429 10 C -0.023271 12 C 0.005901 14 C -0.023271 16 C 0.005901 18 C 0.008369 21 C 0.008369 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066114806D+02 E-N=-2.515053749713D+03 KE= 4.960199754620D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149504 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410119 1.247953 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418583 34 O -0.348714 1.567187 35 O -0.344940 1.574100 36 O -0.325571 2.237078 37 O -0.309059 1.459703 38 O -0.302317 1.580025 39 O -0.261942 1.612207 40 O -0.257652 2.138172 41 O -0.232180 1.732966 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647515 47 V 0.139419 1.036993 48 V 0.145294 1.227537 49 V 0.145501 1.326065 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720954 57 V 0.211609 1.642391 58 V 0.224739 1.678882 59 V 0.228396 1.345011 60 V 0.238406 2.262718 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084207 67 V 0.414580 2.306769 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527164 1.955131 71 V 0.535601 1.884556 72 V 0.540798 2.627000 73 V 0.559943 2.117025 74 V 0.564685 2.336914 75 V 0.581442 1.864691 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488713 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258093 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570431 92 V 0.841881 2.706107 93 V 0.854250 2.520541 94 V 0.856024 2.398335 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818866 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792775 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655763 108 V 1.107316 2.604108 109 V 1.108403 2.749576 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421370 116 V 1.300878 2.671131 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447028 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817098 150 V 2.222344 3.630895 151 V 2.245368 3.718287 152 V 2.250939 3.954375 153 V 2.282066 3.635575 154 V 2.285167 3.656075 155 V 2.310645 3.676163 156 V 2.364173 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336328 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511251 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199754620D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 5.895 0.000 125.786 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 --- -5.8775 -0.0008 -0.0006 -0.0004 8.7541 9.6998 Low frequencies --- 82.0108 179.8819 221.6573 Diagonal vibrational polarizability: 11.8382074 3.6653949 7.4604066 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 -- 82.0106 179.8773 221.6569 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1511 0.0037 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.03 0.28 0.02 0.02 -0.07 0.03 -0.02 -0.05 2 6 -0.03 -0.04 -0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 3 1 -0.18 -0.10 -0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 4 6 0.03 -0.04 0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 5 1 0.18 -0.10 0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 6 8 0.04 0.03 -0.28 0.02 -0.02 -0.07 -0.03 -0.02 0.05 7 6 0.00 0.15 0.00 -0.19 0.00 0.21 0.00 -0.03 0.00 8 1 0.00 0.40 0.00 -0.64 0.00 0.16 0.00 -0.07 0.00 9 1 0.00 0.06 0.00 -0.09 0.00 0.62 0.00 0.01 0.00 10 6 0.06 -0.12 0.03 0.07 0.00 -0.02 0.03 0.07 -0.02 11 1 0.10 -0.17 0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 12 6 0.06 -0.03 0.07 0.03 0.00 -0.02 0.00 0.01 -0.04 13 1 0.12 -0.04 0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 14 6 -0.06 -0.12 -0.03 0.07 0.00 -0.02 -0.03 0.07 0.02 15 1 -0.10 -0.17 -0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 16 6 -0.06 -0.03 -0.07 0.03 0.00 -0.02 0.00 0.01 0.04 17 1 -0.12 -0.04 -0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 18 6 0.00 0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 19 1 -0.10 0.22 0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 20 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 -0.19 0.42 21 6 0.00 0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 22 1 0.10 0.22 -0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 23 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 4 5 6 A A A Frequencies -- 223.0800 340.8105 349.4035 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9143 0.1466 1.0231 Atom AN X Y Z X Y Z X Y Z 1 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 2 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 3 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 4 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 5 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 6 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 7 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 8 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 9 1 -0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 -0.02 10 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 11 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 12 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 13 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 14 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 15 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 16 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 17 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 18 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 19 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 20 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 21 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 22 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 23 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 7 8 9 A A A Frequencies -- 408.3576 482.8104 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.10 -0.06 0.16 0.01 -0.05 0.10 -0.07 0.03 2 6 0.08 0.07 -0.05 0.03 0.00 0.10 -0.09 -0.04 0.08 3 1 0.15 0.04 -0.06 0.04 -0.04 0.09 -0.21 0.03 0.12 4 6 -0.08 0.07 0.05 0.03 0.00 0.10 0.09 -0.04 -0.08 5 1 -0.15 0.04 0.06 0.04 0.04 0.09 0.21 0.03 -0.12 6 8 0.05 0.10 0.06 0.16 -0.01 -0.05 -0.10 -0.07 -0.03 7 6 0.00 0.04 0.00 0.12 0.00 0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.01 0.00 9 1 0.00 -0.02 0.00 0.14 0.00 0.15 0.00 0.13 0.00 10 6 0.26 -0.03 -0.05 0.03 0.00 0.00 0.14 0.16 0.14 11 1 0.52 0.00 -0.09 0.49 0.00 -0.03 0.29 0.03 0.22 12 6 0.13 -0.05 -0.05 -0.15 -0.02 0.01 -0.03 0.05 0.16 13 1 0.01 -0.05 -0.04 -0.22 -0.01 0.01 -0.06 0.06 -0.05 14 6 -0.26 -0.03 0.05 0.03 0.00 0.00 -0.14 0.16 -0.14 15 1 -0.52 0.00 0.09 0.49 0.00 -0.03 -0.29 0.03 -0.22 16 6 -0.13 -0.05 0.05 -0.15 0.02 0.01 0.03 0.05 -0.16 17 1 -0.01 -0.05 0.04 -0.22 0.01 0.01 0.06 0.06 0.05 18 6 0.09 -0.12 0.01 -0.19 -0.01 -0.07 0.04 -0.08 0.04 19 1 0.05 -0.12 0.02 -0.14 0.02 -0.06 0.30 -0.09 0.03 20 1 0.15 -0.06 0.06 -0.18 0.02 -0.08 -0.10 -0.07 -0.19 21 6 -0.09 -0.12 -0.01 -0.19 0.01 -0.07 -0.04 -0.08 -0.04 22 1 -0.05 -0.12 -0.02 -0.14 -0.02 -0.06 -0.30 -0.09 -0.03 23 1 -0.15 -0.06 -0.06 -0.18 -0.02 -0.08 0.10 -0.07 0.19 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7859 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 0.06 -0.01 2 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 3 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 4 6 -0.08 -0.05 0.19 0.06 0.09 0.06 -0.04 0.01 0.05 5 1 -0.07 0.17 0.10 0.00 0.05 0.08 -0.02 0.05 0.03 6 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 -0.06 -0.01 7 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.03 0.00 0.03 8 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 0.03 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 10 6 -0.04 0.01 -0.23 0.16 -0.10 -0.07 0.13 0.00 -0.03 11 1 0.23 -0.22 -0.10 0.38 -0.09 -0.10 -0.66 -0.03 0.05 12 6 -0.02 0.30 0.00 -0.15 0.07 -0.03 0.01 0.03 0.01 13 1 -0.06 0.30 0.04 -0.13 0.06 0.16 0.01 0.03 0.01 14 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 0.13 0.00 -0.03 15 1 0.23 0.22 -0.10 -0.38 -0.09 0.10 -0.66 0.03 0.05 16 6 -0.02 -0.30 0.00 0.15 0.07 0.03 0.01 -0.03 0.01 17 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 18 6 0.12 0.04 0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 19 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 20 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 21 6 0.12 -0.04 0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 22 1 -0.04 0.03 0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 23 1 0.09 0.09 0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 13 14 15 A A A Frequencies -- 744.3298 791.6755 812.5851 Red. masses -- 7.1263 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8496 4.4203 6.3665 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.40 -0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 2 6 -0.08 -0.14 -0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 3 1 0.00 -0.01 0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 4 6 -0.08 0.14 -0.03 -0.02 0.08 0.15 0.03 0.20 0.09 5 1 0.00 0.01 0.02 -0.11 0.23 0.09 0.06 0.23 0.09 6 8 -0.05 -0.40 -0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 7 6 0.15 0.00 0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 8 1 0.40 0.00 0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 9 1 0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 10 6 -0.08 0.00 -0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 11 1 0.36 0.03 -0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 12 6 0.02 -0.05 -0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 13 1 0.13 -0.05 -0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 14 6 -0.08 0.00 -0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 15 1 0.36 -0.03 -0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 16 6 0.02 0.05 -0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 17 1 0.13 0.05 -0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 18 6 0.06 0.00 0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 19 1 0.01 0.01 0.03 -0.31 0.24 0.05 0.06 0.03 0.09 20 1 0.08 -0.02 0.07 0.19 -0.20 0.32 0.29 0.05 0.18 21 6 0.06 0.00 0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 22 1 0.01 -0.01 0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 23 1 0.08 0.02 0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8210 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.03 0.01 -0.02 -0.01 0.02 -0.02 -0.02 0.00 2 6 0.00 0.06 -0.07 -0.06 0.01 0.16 0.02 -0.08 0.03 3 1 0.05 0.13 -0.05 -0.15 0.23 0.26 -0.02 -0.17 0.00 4 6 0.00 -0.06 -0.07 0.06 0.01 -0.16 0.02 0.08 0.03 5 1 0.05 -0.13 -0.05 0.15 0.23 -0.26 -0.02 0.17 0.00 6 8 0.00 -0.03 0.01 0.02 -0.01 -0.02 -0.02 0.02 0.00 7 6 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.02 8 1 0.05 0.00 0.01 0.00 -0.01 0.00 -0.06 0.00 -0.02 9 1 0.00 0.00 -0.02 0.00 0.03 0.00 -0.02 0.00 0.00 10 6 0.00 0.01 0.10 0.02 0.04 -0.13 -0.04 0.00 0.00 11 1 0.04 -0.02 0.12 0.12 0.30 -0.32 0.19 -0.03 0.01 12 6 0.03 0.12 0.02 -0.06 -0.15 -0.01 0.11 0.03 0.00 13 1 0.08 0.12 0.11 -0.06 -0.15 0.00 0.45 0.03 -0.01 14 6 0.00 -0.01 0.10 -0.02 0.04 0.13 -0.04 0.00 0.00 15 1 0.04 0.02 0.12 -0.12 0.30 0.32 0.19 0.03 0.01 16 6 0.03 -0.12 0.02 0.06 -0.15 0.01 0.11 -0.03 0.00 17 1 0.08 -0.12 0.11 0.06 -0.15 0.00 0.45 -0.03 -0.01 18 6 -0.02 0.09 -0.11 0.03 0.05 0.01 -0.10 0.13 0.00 19 1 -0.37 0.35 0.02 0.08 0.14 0.05 0.08 -0.06 -0.09 20 1 0.04 -0.24 0.23 0.09 0.12 0.06 -0.11 0.34 -0.17 21 6 -0.02 -0.09 -0.11 -0.03 0.05 -0.01 -0.10 -0.13 0.00 22 1 -0.37 -0.35 0.02 -0.08 0.14 -0.05 0.08 0.06 -0.09 23 1 0.04 0.24 0.23 -0.09 0.12 -0.06 -0.11 -0.34 -0.17 19 20 21 A A A Frequencies -- 916.2200 959.8044 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2337 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 2 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 3 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 4 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 5 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 6 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 7 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 8 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 10 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 11 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 12 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 13 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 14 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 15 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 16 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 17 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 18 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 19 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 20 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 21 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 22 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 23 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 22 23 24 A A A Frequencies -- 997.5418 999.6207 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1211 9.9727 3.6446 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 0.11 0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 2 6 -0.11 0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 3 1 -0.39 0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 4 6 0.11 0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 5 1 0.39 0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 6 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 7 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 8 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 9 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 10 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 11 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 12 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 13 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 14 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 15 1 0.08 -0.05 -0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 16 6 -0.05 -0.05 0.02 0.07 0.01 0.02 0.09 -0.08 0.08 17 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 18 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 19 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 20 1 0.14 0.01 0.14 0.01 0.11 -0.01 0.22 0.14 0.17 21 6 0.00 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 22 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 23 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 25 26 27 A A A Frequencies -- 1035.0225 1050.6198 1055.8812 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1448 8.9832 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.04 -0.01 -0.02 0.02 0.00 0.02 0.02 0.00 2 6 -0.10 -0.11 0.10 0.13 -0.10 -0.02 -0.06 0.11 0.05 3 1 -0.11 -0.27 0.04 0.20 -0.36 -0.13 0.01 0.22 0.09 4 6 0.10 -0.11 -0.10 0.13 0.10 -0.02 -0.06 -0.11 0.05 5 1 0.11 -0.27 -0.04 0.20 0.36 -0.13 0.01 -0.22 0.09 6 8 0.04 0.04 0.01 -0.02 -0.02 0.00 0.02 -0.02 0.00 7 6 0.00 -0.02 0.00 -0.05 0.00 -0.06 -0.01 0.00 0.00 8 1 0.00 -0.08 0.00 -0.13 0.00 -0.07 0.04 0.00 0.00 9 1 0.00 -0.20 0.00 -0.04 0.00 0.00 -0.02 0.00 -0.05 10 6 0.03 -0.09 -0.08 0.03 0.00 -0.01 0.01 0.01 0.05 11 1 -0.04 -0.18 -0.01 -0.13 -0.02 0.02 -0.04 0.26 -0.10 12 6 -0.10 0.21 -0.05 -0.16 0.00 0.02 -0.04 -0.05 -0.12 13 1 -0.26 0.22 -0.16 -0.14 0.00 0.06 -0.15 -0.04 -0.12 14 6 -0.03 -0.09 0.08 0.03 0.00 -0.01 0.01 -0.01 0.05 15 1 0.04 -0.18 0.01 -0.13 0.02 0.02 -0.04 -0.26 -0.10 16 6 0.10 0.21 0.05 -0.16 0.00 0.02 -0.04 0.05 -0.12 17 1 0.26 0.22 0.16 -0.14 0.00 0.06 -0.15 0.04 -0.12 18 6 0.14 -0.03 0.01 0.06 0.13 0.04 0.04 0.15 0.03 19 1 -0.05 0.02 0.04 0.17 0.37 0.12 0.06 0.05 -0.02 20 1 0.25 0.01 0.15 -0.06 -0.07 0.01 0.21 0.45 0.08 21 6 -0.14 -0.03 -0.01 0.06 -0.13 0.04 0.04 -0.15 0.03 22 1 0.05 0.02 -0.04 0.17 -0.37 0.12 0.06 -0.05 -0.02 23 1 -0.25 0.01 -0.15 -0.06 0.07 0.01 0.21 -0.45 0.08 28 29 30 A A A Frequencies -- 1108.6999 1114.8400 1140.4469 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0123 0.1833 165.7607 Atom AN X Y Z X Y Z X Y Z 1 8 0.18 0.08 0.11 0.00 0.00 -0.02 0.11 0.05 0.11 2 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 3 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 4 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 5 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 6 8 -0.18 0.08 -0.11 0.00 0.00 0.02 0.11 -0.05 0.11 7 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 8 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 9 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 10 6 0.03 0.00 -0.03 0.01 0.03 -0.01 0.01 0.00 0.00 11 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 12 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 13 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 14 6 -0.03 0.00 0.03 -0.01 0.03 0.01 0.01 0.00 0.00 15 1 0.02 -0.07 -0.02 0.01 0.18 0.11 -0.02 0.03 0.02 16 6 0.06 0.02 0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 17 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 18 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 19 1 0.00 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 20 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 21 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 22 1 0.00 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 23 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 31 32 33 A A A Frequencies -- 1152.8560 1175.9775 1195.8853 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4077 112.9450 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 2 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 3 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 4 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 5 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 6 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 7 6 0.00 0.00 -0.02 0.12 0.00 -0.06 0.13 0.00 0.00 8 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 9 1 0.02 0.00 0.04 0.27 0.00 0.45 0.22 0.00 0.32 10 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 11 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 12 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 13 1 0.07 0.01 0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 14 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 15 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 16 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 17 1 0.07 -0.01 0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 18 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 19 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 20 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 21 6 0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 22 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 23 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 34 35 36 A A A Frequencies -- 1212.2290 1223.0206 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 -0.01 2 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 3 1 0.02 0.02 0.01 -0.01 0.09 0.03 -0.10 -0.17 -0.03 4 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 5 1 0.02 -0.02 0.01 0.01 0.09 -0.03 0.10 -0.17 0.03 6 8 0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.01 7 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 8 1 0.03 0.00 0.01 0.00 0.68 0.00 0.00 0.01 0.00 9 1 -0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 10 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 12 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 13 1 0.21 -0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 14 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 -0.04 0.22 0.13 0.00 -0.01 0.00 0.00 0.03 0.01 16 6 -0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 17 1 0.21 0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 18 6 0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 0.04 19 1 -0.30 -0.40 -0.15 0.00 -0.01 0.00 -0.06 -0.30 -0.08 20 1 0.10 0.06 0.05 0.00 0.01 0.00 0.09 0.38 0.01 21 6 0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 0.01 -0.04 22 1 -0.30 0.40 -0.15 0.00 -0.01 0.00 0.06 -0.30 0.08 23 1 0.10 -0.06 0.05 0.00 0.01 0.00 -0.09 0.38 -0.01 37 38 39 A A A Frequencies -- 1271.8312 1284.1743 1326.5208 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 0.01 2 6 0.04 -0.10 -0.03 0.01 0.00 0.00 0.03 -0.08 -0.07 3 1 -0.19 0.24 0.13 0.11 0.03 0.00 -0.01 0.56 0.20 4 6 0.04 0.10 -0.03 -0.01 0.00 0.00 -0.03 -0.08 0.07 5 1 -0.19 -0.24 0.13 -0.11 0.03 0.00 0.01 0.56 -0.20 6 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 7 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 9 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 10 6 0.01 0.04 -0.02 0.01 0.01 0.02 0.00 0.00 -0.02 11 1 -0.04 0.20 -0.13 0.00 0.02 0.02 0.00 -0.03 -0.01 12 6 -0.03 0.05 0.10 -0.09 -0.01 -0.02 0.00 0.01 0.04 13 1 -0.14 0.06 -0.22 0.38 -0.02 0.26 -0.20 0.02 -0.13 14 6 0.01 -0.04 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.02 15 1 -0.04 -0.20 -0.13 0.00 0.02 -0.02 0.00 -0.03 0.01 16 6 -0.03 -0.05 0.10 0.09 -0.01 0.02 0.00 0.01 -0.04 17 1 -0.14 -0.06 -0.22 -0.38 -0.02 -0.26 0.20 0.02 0.13 18 6 0.01 -0.01 -0.04 0.04 0.01 0.06 0.01 0.03 0.01 19 1 -0.15 -0.10 -0.06 -0.17 -0.42 -0.09 -0.13 -0.18 -0.06 20 1 0.27 0.32 0.14 0.11 0.19 0.02 -0.01 0.01 -0.01 21 6 0.01 0.01 -0.04 -0.04 0.01 -0.06 -0.01 0.03 -0.01 22 1 -0.15 0.10 -0.06 0.17 -0.42 0.09 0.13 -0.18 0.06 23 1 0.27 -0.32 0.14 -0.11 0.19 -0.02 0.01 0.01 0.01 40 41 42 A A A Frequencies -- 1344.2451 1357.9296 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 2 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 3 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 4 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 5 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 6 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 9 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 10 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 11 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 12 6 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 13 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 14 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 15 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 16 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 17 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 18 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 19 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 20 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 21 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 22 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 23 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.33 0.11 43 44 45 A A A Frequencies -- 1369.1239 1377.1693 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 2 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 3 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 4 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 5 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 6 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 9 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 10 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 11 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 12 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 13 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 14 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 15 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 16 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 17 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 18 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 19 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 20 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 21 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 22 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 23 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 46 47 48 A A A Frequencies -- 1429.9340 1457.1112 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 2 6 0.04 -0.04 -0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 3 1 -0.35 0.18 0.10 0.21 0.08 0.01 -0.04 0.01 0.01 4 6 -0.04 -0.04 0.01 0.05 -0.02 0.01 -0.01 0.00 0.00 5 1 0.35 0.18 -0.10 -0.21 0.08 -0.01 0.04 0.01 -0.01 6 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 8 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 9 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 10 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 12 6 -0.01 0.04 -0.09 0.01 0.00 0.01 -0.01 0.01 -0.01 13 1 0.00 0.04 0.23 -0.04 0.00 0.01 0.01 0.01 0.01 14 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 16 6 0.01 0.04 0.09 -0.01 0.00 -0.01 0.01 0.01 0.01 17 1 0.00 0.04 -0.23 0.04 0.00 -0.01 -0.01 0.01 -0.01 18 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 19 1 0.08 0.19 0.07 0.01 -0.02 -0.01 0.42 -0.24 -0.13 20 1 0.01 0.07 -0.04 0.02 0.00 0.03 0.13 -0.24 0.41 21 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 22 1 -0.08 0.19 -0.07 -0.01 -0.02 0.01 -0.42 -0.24 0.13 23 1 -0.01 0.07 0.04 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 49 50 51 A A A Frequencies -- 1536.8574 1580.6847 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5872 1.2299 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 3 1 0.03 -0.01 0.00 -0.02 0.01 0.01 0.05 -0.02 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 5 1 0.03 0.01 0.00 -0.02 -0.01 0.01 0.05 0.02 -0.01 6 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.70 0.00 0.05 0.04 0.00 0.00 9 1 0.00 0.00 0.01 0.16 0.00 0.69 0.01 0.00 0.05 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.45 -0.05 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 0.41 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 13 1 0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 -0.07 0.28 14 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 0.41 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 17 1 0.02 0.01 -0.01 0.00 0.00 0.01 0.02 0.07 0.28 18 6 0.04 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 19 1 -0.42 0.24 0.14 0.01 0.00 0.00 -0.07 0.00 0.01 20 1 -0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 21 6 0.04 0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 22 1 -0.42 -0.24 0.14 0.01 0.00 0.00 -0.07 0.00 0.01 23 1 -0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 52 53 54 A A A Frequencies -- 3017.0875 3042.4301 3046.0033 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7825 1.1448 32.8100 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 3 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 4 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 5 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 18 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 19 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 20 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 21 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 22 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 23 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 55 56 57 A A A Frequencies -- 3055.9054 3061.7885 3075.8384 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0194 102.5452 88.4812 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.03 0.00 0.02 -0.04 0.00 0.00 0.01 3 1 0.03 -0.16 0.37 0.04 -0.21 0.50 -0.01 0.05 -0.12 4 6 0.00 -0.01 -0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 5 1 0.03 0.16 0.37 0.04 0.21 0.50 -0.01 -0.05 -0.12 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.08 0.00 0.05 8 1 0.00 0.00 -0.05 0.01 0.00 -0.10 0.02 0.00 -0.31 9 1 0.06 0.00 -0.02 0.16 0.00 -0.04 0.89 0.00 -0.25 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 18 6 0.02 -0.02 0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 19 1 -0.02 0.18 -0.49 0.01 -0.12 0.33 0.00 0.01 -0.02 20 1 -0.18 0.07 0.12 0.15 -0.06 -0.10 -0.02 0.01 0.01 21 6 0.02 0.02 0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 22 1 -0.02 -0.18 -0.49 0.01 0.12 0.33 0.00 -0.01 -0.02 23 1 -0.18 -0.07 0.12 0.15 0.06 -0.10 -0.02 -0.01 0.01 58 59 60 A A A Frequencies -- 3093.4875 3098.4027 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5909 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 12 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 13 1 0.00 -0.30 -0.01 0.01 0.63 0.02 0.01 0.68 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 16 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 17 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 18 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 19 1 0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 20 1 -0.47 0.21 0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 21 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 22 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 23 1 0.47 0.21 -0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 61 62 63 A A A Frequencies -- 3113.2456 3185.5565 3207.7025 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.02 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 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 11 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 14 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 15 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 18 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379661552.735971703.80592 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150358D-76 -76.822873 -176.891203 Total V=0 0.147900D+16 15.169968 34.930143 Vib (Bot) 0.372497D-90 -90.428877 -208.220185 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111665D+01 0.047916 0.110330 Vib (Bot) 3 0.891766D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885543D+00 -0.052791 -0.121555 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366408D+02 1.563964 3.601161 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172348D+01 0.236406 0.544344 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000045122 0.000011855 0.000043975 2 6 -0.000055715 -0.000082363 -0.000014478 3 1 -0.000008489 -0.000007023 0.000005071 4 6 -0.000055716 0.000082363 -0.000014480 5 1 -0.000008489 0.000007022 0.000005072 6 8 0.000045120 -0.000011852 0.000043973 7 6 -0.000004485 -0.000000002 -0.000061589 8 1 0.000010310 0.000000000 -0.000002767 9 1 0.000015842 0.000000000 0.000024747 10 6 0.000001422 -0.000043688 0.000021305 11 1 0.000001157 0.000010987 0.000005543 12 6 0.000002109 0.000024204 -0.000058789 13 1 0.000002363 -0.000015253 0.000005306 14 6 0.000001424 0.000043687 0.000021306 15 1 0.000001157 -0.000010987 0.000005543 16 6 0.000002110 -0.000024205 -0.000058790 17 1 0.000002363 0.000015253 0.000005307 18 6 -0.000011637 0.000031768 0.000011120 19 1 0.000003071 -0.000002707 0.000004400 20 1 0.000009764 -0.000003289 -0.000003648 21 6 -0.000011639 -0.000031766 0.000011119 22 1 0.000003072 0.000002707 0.000004400 23 1 0.000009764 0.000003289 -0.000003647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082363 RMS 0.000026921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067049 RMS 0.000011627 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015460 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R2 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R3 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R4 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R5 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R6 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R7 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R10 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R11 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R12 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R13 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R14 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R15 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R16 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R17 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R18 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R19 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R20 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R21 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R22 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R23 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R24 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R25 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 A1 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A2 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A3 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A4 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A5 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A6 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A7 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A8 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A9 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A10 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A11 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A12 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A13 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A14 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A15 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A16 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A17 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A18 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A19 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A20 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A21 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A22 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A23 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A24 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A25 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A26 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A27 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A28 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A29 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A30 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A31 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A32 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A33 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A34 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A35 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A36 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A37 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A38 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A39 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A40 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A41 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A44 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A45 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A46 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A47 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A48 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A49 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A50 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 D1 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D2 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D3 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D4 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D5 1.73774 0.00000 0.00000 0.00064 0.00064 1.73839 D6 -2.43389 -0.00001 0.00000 0.00039 0.00039 -2.43351 D7 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D12 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D13 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D14 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.30602 0.00001 0.00000 0.00040 0.00040 -2.30562 D17 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D18 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D19 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D20 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D21 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D22 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D23 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D24 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D25 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D26 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D27 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D28 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D29 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D30 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D31 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D32 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D33 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D34 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D35 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D36 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D37 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D38 -1.73774 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D39 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 D40 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D41 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D42 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D43 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D44 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D45 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D48 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D51 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D52 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D53 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D54 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D55 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D56 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D57 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D58 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D59 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D60 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D61 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D62 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D63 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D64 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D65 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D66 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D67 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D68 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D69 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D70 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D71 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D72 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D73 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D76 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D77 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D80 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D81 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001315 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.163104D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.425 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.4135 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0971 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5538 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.425 -DE/DX = 0.0001 ! ! R6 R(2,12) 1.5493 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0971 -DE/DX = 0.0 ! ! R8 R(4,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4135 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0997 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0968 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R13 R(10,12) 1.511 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3387 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0939 -DE/DX = 0.0 ! ! R16 R(12,18) 1.5573 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0866 -DE/DX = 0.0 ! ! R18 R(14,16) 1.511 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0939 -DE/DX = 0.0 ! ! R20 R(16,21) 1.5573 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0974 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0941 -DE/DX = 0.0 ! ! R23 R(18,21) 1.556 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0974 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0941 -DE/DX = 0.0 ! ! A1 A(4,1,7) 108.7574 -DE/DX = 0.0 ! ! A2 A(3,2,4) 111.9965 -DE/DX = 0.0 ! ! A3 A(3,2,6) 107.2743 -DE/DX = 0.0 ! ! A4 A(3,2,12) 109.3555 -DE/DX = 0.0 ! ! A5 A(4,2,6) 104.9214 -DE/DX = 0.0 ! ! A6 A(4,2,12) 109.5188 -DE/DX = 0.0 ! ! A7 A(6,2,12) 113.7507 -DE/DX = 0.0 ! ! A8 A(1,4,2) 104.9214 -DE/DX = 0.0 ! ! A9 A(1,4,5) 107.2743 -DE/DX = 0.0 ! ! A10 A(1,4,16) 113.7507 -DE/DX = 0.0 ! ! A11 A(2,4,5) 111.9965 -DE/DX = 0.0 ! ! A12 A(2,4,16) 109.5188 -DE/DX = 0.0 ! ! A13 A(5,4,16) 109.3555 -DE/DX = 0.0 ! ! A14 A(2,6,7) 108.7574 -DE/DX = 0.0 ! ! A15 A(1,7,6) 108.0348 -DE/DX = 0.0 ! ! A16 A(1,7,8) 110.5276 -DE/DX = 0.0 ! ! A17 A(1,7,9) 108.8075 -DE/DX = 0.0 ! ! A18 A(6,7,8) 110.5276 -DE/DX = 0.0 ! ! A19 A(6,7,9) 108.8075 -DE/DX = 0.0 ! ! A20 A(8,7,9) 110.0784 -DE/DX = 0.0 ! ! A21 A(11,10,12) 121.5123 -DE/DX = 0.0 ! ! A22 A(11,10,14) 124.0472 -DE/DX = 0.0 ! ! A23 A(12,10,14) 114.4405 -DE/DX = 0.0 ! ! A24 A(2,12,10) 108.8346 -DE/DX = 0.0 ! ! A25 A(2,12,13) 109.7826 -DE/DX = 0.0 ! ! A26 A(2,12,18) 106.0766 -DE/DX = 0.0 ! ! A27 A(10,12,13) 112.5825 -DE/DX = 0.0 ! ! A28 A(10,12,18) 108.2597 -DE/DX = 0.0 ! ! A29 A(13,12,18) 111.069 -DE/DX = 0.0 ! ! A30 A(10,14,15) 124.0472 -DE/DX = 0.0 ! ! A31 A(10,14,16) 114.4405 -DE/DX = 0.0 ! ! A32 A(15,14,16) 121.5123 -DE/DX = 0.0 ! ! A33 A(4,16,14) 108.8346 -DE/DX = 0.0 ! ! A34 A(4,16,17) 109.7826 -DE/DX = 0.0 ! ! A35 A(4,16,21) 106.0766 -DE/DX = 0.0 ! ! A36 A(14,16,17) 112.5825 -DE/DX = 0.0 ! ! A37 A(14,16,21) 108.2597 -DE/DX = 0.0 ! ! A38 A(17,16,21) 111.069 -DE/DX = 0.0 ! ! A39 A(12,18,19) 109.5384 -DE/DX = 0.0 ! ! A40 A(12,18,20) 109.2239 -DE/DX = 0.0 ! ! A41 A(12,18,21) 109.3728 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.8328 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.8463 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.98 -DE/DX = 0.0 ! ! A45 A(16,21,18) 109.3728 -DE/DX = 0.0 ! ! A46 A(16,21,22) 109.5384 -DE/DX = 0.0 ! ! A47 A(16,21,23) 109.2239 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.8463 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.98 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.8328 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 12.8638 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 132.1255 -DE/DX = 0.0 ! ! D3 D(7,1,4,16) -106.8078 -DE/DX = 0.0 ! ! D4 D(4,1,7,6) -21.4784 -DE/DX = 0.0 ! ! D5 D(4,1,7,8) 99.5654 -DE/DX = 0.0 ! ! D6 D(4,1,7,9) -139.4517 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) 116.0452 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(3,2,4,16) -121.4961 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(6,2,4,5) -116.0452 -DE/DX = 0.0 ! ! D12 D(6,2,4,16) 122.4587 -DE/DX = 0.0 ! ! D13 D(12,2,4,1) -122.4587 -DE/DX = 0.0 ! ! D14 D(12,2,4,5) 121.4961 -DE/DX = 0.0 ! ! D15 D(12,2,4,16) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) -132.1255 -DE/DX = 0.0 ! ! D17 D(4,2,6,7) -12.8638 -DE/DX = 0.0 ! ! D18 D(12,2,6,7) 106.8078 -DE/DX = 0.0 ! ! D19 D(3,2,12,10) 177.2902 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) -59.0767 -DE/DX = 0.0 ! ! D21 D(3,2,12,18) 61.0058 -DE/DX = 0.0 ! ! D22 D(4,2,12,10) 54.2164 -DE/DX = 0.0 ! ! D23 D(4,2,12,13) 177.8495 -DE/DX = 0.0 ! ! D24 D(4,2,12,18) -62.068 -DE/DX = 0.0 ! ! D25 D(6,2,12,10) -62.8136 -DE/DX = 0.0 ! ! D26 D(6,2,12,13) 60.8196 -DE/DX = 0.0 ! ! D27 D(6,2,12,18) -179.098 -DE/DX = 0.0 ! ! D28 D(1,4,16,14) 62.8136 -DE/DX = 0.0 ! ! D29 D(1,4,16,17) -60.8196 -DE/DX = 0.0 ! ! D30 D(1,4,16,21) 179.098 -DE/DX = 0.0 ! ! D31 D(2,4,16,14) -54.2164 -DE/DX = 0.0 ! ! D32 D(2,4,16,17) -177.8495 -DE/DX = 0.0 ! ! D33 D(2,4,16,21) 62.068 -DE/DX = 0.0 ! ! D34 D(5,4,16,14) -177.2902 -DE/DX = 0.0 ! ! D35 D(5,4,16,17) 59.0767 -DE/DX = 0.0 ! ! D36 D(5,4,16,21) -61.0057 -DE/DX = 0.0 ! ! D37 D(2,6,7,1) 21.4784 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) -99.5654 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) 139.4517 -DE/DX = 0.0 ! ! D40 D(11,10,12,2) 122.8248 -DE/DX = 0.0 ! ! D41 D(11,10,12,13) 0.8761 -DE/DX = 0.0 ! ! D42 D(11,10,12,18) -122.2998 -DE/DX = 0.0 ! ! D43 D(14,10,12,2) -57.1264 -DE/DX = 0.0 ! ! D44 D(14,10,12,13) -179.0752 -DE/DX = 0.0 ! ! D45 D(14,10,12,18) 57.749 -DE/DX = 0.0 ! ! D46 D(11,10,14,15) 0.0 -DE/DX = 0.0 ! ! D47 D(11,10,14,16) -179.9498 -DE/DX = 0.0 ! ! D48 D(12,10,14,15) 179.9498 -DE/DX = 0.0 ! ! D49 D(12,10,14,16) 0.0 -DE/DX = 0.0 ! ! D50 D(2,12,18,19) -59.7006 -DE/DX = 0.0 ! ! D51 D(2,12,18,20) -176.3907 -DE/DX = 0.0 ! ! D52 D(2,12,18,21) 61.971 -DE/DX = 0.0 ! ! D53 D(10,12,18,19) -176.3723 -DE/DX = 0.0 ! ! D54 D(10,12,18,20) 66.9376 -DE/DX = 0.0 ! ! D55 D(10,12,18,21) -54.7007 -DE/DX = 0.0 ! ! D56 D(13,12,18,19) 59.5406 -DE/DX = 0.0 ! ! D57 D(13,12,18,20) -57.1495 -DE/DX = 0.0 ! ! D58 D(13,12,18,21) -178.7878 -DE/DX = 0.0 ! ! D59 D(10,14,16,4) 57.1264 -DE/DX = 0.0 ! ! D60 D(10,14,16,17) 179.0752 -DE/DX = 0.0 ! ! D61 D(10,14,16,21) -57.749 -DE/DX = 0.0 ! ! D62 D(15,14,16,4) -122.8248 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) -0.8761 -DE/DX = 0.0 ! ! D64 D(15,14,16,21) 122.2998 -DE/DX = 0.0 ! ! D65 D(4,16,21,18) -61.971 -DE/DX = 0.0 ! ! D66 D(4,16,21,22) 59.7006 -DE/DX = 0.0 ! ! D67 D(4,16,21,23) 176.3907 -DE/DX = 0.0 ! ! D68 D(14,16,21,18) 54.7007 -DE/DX = 0.0 ! ! D69 D(14,16,21,22) 176.3723 -DE/DX = 0.0 ! ! D70 D(14,16,21,23) -66.9376 -DE/DX = 0.0 ! ! D71 D(17,16,21,18) 178.7878 -DE/DX = 0.0 ! ! D72 D(17,16,21,22) -59.5406 -DE/DX = 0.0 ! ! D73 D(17,16,21,23) 57.1495 -DE/DX = 0.0 ! ! D74 D(12,18,21,16) 0.0 -DE/DX = 0.0 ! ! D75 D(12,18,21,22) -120.8797 -DE/DX = 0.0 ! ! D76 D(12,18,21,23) 120.5731 -DE/DX = 0.0 ! ! D77 D(19,18,21,16) 120.8797 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -118.5473 -DE/DX = 0.0 ! ! D80 D(20,18,21,16) -120.5731 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 118.5473 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 32 minutes 28.2 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 19 13:12:33 2017.