Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039070/Gau-109091.inp" -scrdir="/home/scan-user-1/run/10039070/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 109092. 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 20-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.369738.cx1/rwf ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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 C -2.28502 0.00035 0.34287 C -0.39069 -0.77952 -0.8014 C -0.39052 0.77912 -0.80187 H -2.06376 0.00062 1.4201 H -0.37222 -1.23407 -1.80964 H -0.37199 1.23306 -1.81039 H -3.34925 0.00041 0.069 O -1.68315 1.15243 -0.27749 O -1.68343 -1.15221 -0.27687 C 0.76564 1.30232 0.09383 C 2.07855 0.77284 -0.54837 C 2.07836 -0.77371 -0.54785 C 0.7653 -1.30243 0.09467 C 0.64908 -0.67028 1.46585 C 0.64926 0.67108 1.46541 H 0.74903 2.4084 0.13922 H 2.18935 1.1646 -1.57322 H 2.1891 -1.16619 -1.57243 H 0.74841 -2.40848 0.14078 H 0.57549 -1.30888 2.33144 H 0.57584 1.31026 2.3306 H 2.94305 1.15554 0.02258 H 2.94275 -1.15624 0.02339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 estimate D2E/DX2 ! ! R2 R(1,7) 1.0989 estimate D2E/DX2 ! ! R3 R(1,8) 1.4403 estimate D2E/DX2 ! ! R4 R(1,9) 1.4403 estimate D2E/DX2 ! ! R5 R(2,3) 1.5586 estimate D2E/DX2 ! ! R6 R(2,5) 1.1061 estimate D2E/DX2 ! ! R7 R(2,9) 1.444 estimate D2E/DX2 ! ! R8 R(2,13) 1.5533 estimate D2E/DX2 ! ! R9 R(3,6) 1.1061 estimate D2E/DX2 ! ! R10 R(3,8) 1.444 estimate D2E/DX2 ! ! R11 R(3,10) 1.5533 estimate D2E/DX2 ! ! R12 R(10,11) 1.5545 estimate D2E/DX2 ! ! R13 R(10,15) 1.5143 estimate D2E/DX2 ! ! R14 R(10,16) 1.1071 estimate D2E/DX2 ! ! R15 R(11,12) 1.5466 estimate D2E/DX2 ! ! R16 R(11,17) 1.1028 estimate D2E/DX2 ! ! R17 R(11,22) 1.1045 estimate D2E/DX2 ! ! R18 R(12,13) 1.5545 estimate D2E/DX2 ! ! R19 R(12,18) 1.1027 estimate D2E/DX2 ! ! R20 R(12,23) 1.1045 estimate D2E/DX2 ! ! R21 R(13,14) 1.5143 estimate D2E/DX2 ! ! R22 R(13,19) 1.1071 estimate D2E/DX2 ! ! R23 R(14,15) 1.3414 estimate D2E/DX2 ! ! R24 R(14,20) 1.0782 estimate D2E/DX2 ! ! R25 R(15,21) 1.0782 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.0387 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.7334 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.7337 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.2964 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.2963 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.2736 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.2466 estimate D2E/DX2 ! ! A8 A(3,2,9) 104.9694 estimate D2E/DX2 ! ! A9 A(3,2,13) 109.6784 estimate D2E/DX2 ! ! A10 A(5,2,9) 103.8857 estimate D2E/DX2 ! ! A11 A(5,2,13) 112.0286 estimate D2E/DX2 ! ! A12 A(9,2,13) 111.7042 estimate D2E/DX2 ! ! A13 A(2,3,6) 114.2466 estimate D2E/DX2 ! ! A14 A(2,3,8) 104.9695 estimate D2E/DX2 ! ! A15 A(2,3,10) 109.6784 estimate D2E/DX2 ! ! A16 A(6,3,8) 103.8859 estimate D2E/DX2 ! ! A17 A(6,3,10) 112.0287 estimate D2E/DX2 ! ! A18 A(8,3,10) 111.7037 estimate D2E/DX2 ! ! A19 A(1,8,3) 108.8869 estimate D2E/DX2 ! ! A20 A(1,9,2) 108.8866 estimate D2E/DX2 ! ! A21 A(3,10,11) 106.0029 estimate D2E/DX2 ! ! A22 A(3,10,15) 108.9464 estimate D2E/DX2 ! ! A23 A(3,10,16) 110.4255 estimate D2E/DX2 ! ! A24 A(11,10,15) 107.2836 estimate D2E/DX2 ! ! A25 A(11,10,16) 111.7085 estimate D2E/DX2 ! ! A26 A(15,10,16) 112.2196 estimate D2E/DX2 ! ! A27 A(10,11,12) 109.8992 estimate D2E/DX2 ! ! A28 A(10,11,17) 110.3527 estimate D2E/DX2 ! ! A29 A(10,11,22) 109.2386 estimate D2E/DX2 ! ! A30 A(12,11,17) 110.829 estimate D2E/DX2 ! ! A31 A(12,11,22) 110.269 estimate D2E/DX2 ! ! A32 A(17,11,22) 106.1817 estimate D2E/DX2 ! ! A33 A(11,12,13) 109.8989 estimate D2E/DX2 ! ! A34 A(11,12,18) 110.8291 estimate D2E/DX2 ! ! A35 A(11,12,23) 110.269 estimate D2E/DX2 ! ! A36 A(13,12,18) 110.3529 estimate D2E/DX2 ! ! A37 A(13,12,23) 109.2386 estimate D2E/DX2 ! ! A38 A(18,12,23) 106.1817 estimate D2E/DX2 ! ! A39 A(2,13,12) 106.0026 estimate D2E/DX2 ! ! A40 A(2,13,14) 108.9472 estimate D2E/DX2 ! ! A41 A(2,13,19) 110.4254 estimate D2E/DX2 ! ! A42 A(12,13,14) 107.2831 estimate D2E/DX2 ! ! A43 A(12,13,19) 111.7087 estimate D2E/DX2 ! ! A44 A(14,13,19) 112.2195 estimate D2E/DX2 ! ! A45 A(13,14,15) 114.6544 estimate D2E/DX2 ! ! A46 A(13,14,20) 119.0068 estimate D2E/DX2 ! ! A47 A(15,14,20) 126.3388 estimate D2E/DX2 ! ! A48 A(10,15,14) 114.6542 estimate D2E/DX2 ! ! A49 A(10,15,21) 119.0068 estimate D2E/DX2 ! ! A50 A(14,15,21) 126.339 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 94.2739 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -138.8451 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -24.3072 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -94.2715 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 138.8474 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 24.3094 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0028 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 113.1367 estimate D2E/DX2 ! ! D9 D(5,2,3,10) -126.7202 estimate D2E/DX2 ! ! D10 D(9,2,3,6) -113.1307 estimate D2E/DX2 ! ! D11 D(9,2,3,8) 0.0032 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 120.1463 estimate D2E/DX2 ! ! D13 D(13,2,3,6) 126.7256 estimate D2E/DX2 ! ! D14 D(13,2,3,8) -120.1405 estimate D2E/DX2 ! ! D15 D(13,2,3,10) 0.0026 estimate D2E/DX2 ! ! D16 D(3,2,9,1) -14.8132 estimate D2E/DX2 ! ! D17 D(5,2,9,1) -135.0772 estimate D2E/DX2 ! ! D18 D(13,2,9,1) 103.9762 estimate D2E/DX2 ! ! D19 D(3,2,13,12) -61.4068 estimate D2E/DX2 ! ! D20 D(3,2,13,14) 53.7585 estimate D2E/DX2 ! ! D21 D(3,2,13,19) 177.4339 estimate D2E/DX2 ! ! D22 D(5,2,13,12) 66.5582 estimate D2E/DX2 ! ! D23 D(5,2,13,14) -178.2764 estimate D2E/DX2 ! ! D24 D(5,2,13,19) -54.601 estimate D2E/DX2 ! ! D25 D(9,2,13,12) -177.358 estimate D2E/DX2 ! ! D26 D(9,2,13,14) -62.1926 estimate D2E/DX2 ! ! D27 D(9,2,13,19) 61.4828 estimate D2E/DX2 ! ! D28 D(2,3,8,1) 14.808 estimate D2E/DX2 ! ! D29 D(6,3,8,1) 135.0721 estimate D2E/DX2 ! ! D30 D(10,3,8,1) -103.9813 estimate D2E/DX2 ! ! D31 D(2,3,10,11) 61.4033 estimate D2E/DX2 ! ! D32 D(2,3,10,15) -53.7624 estimate D2E/DX2 ! ! D33 D(2,3,10,16) -177.4374 estimate D2E/DX2 ! ! D34 D(6,3,10,11) -66.5619 estimate D2E/DX2 ! ! D35 D(6,3,10,15) 178.2725 estimate D2E/DX2 ! ! D36 D(6,3,10,16) 54.5974 estimate D2E/DX2 ! ! D37 D(8,3,10,11) 177.3542 estimate D2E/DX2 ! ! D38 D(8,3,10,15) 62.1886 estimate D2E/DX2 ! ! D39 D(8,3,10,16) -61.4865 estimate D2E/DX2 ! ! D40 D(3,10,11,12) -61.552 estimate D2E/DX2 ! ! D41 D(3,10,11,17) 60.9697 estimate D2E/DX2 ! ! D42 D(3,10,11,22) 177.3472 estimate D2E/DX2 ! ! D43 D(15,10,11,12) 54.7424 estimate D2E/DX2 ! ! D44 D(15,10,11,17) 177.2641 estimate D2E/DX2 ! ! D45 D(15,10,11,22) -66.3584 estimate D2E/DX2 ! ! D46 D(16,10,11,12) 178.1196 estimate D2E/DX2 ! ! D47 D(16,10,11,17) -59.3587 estimate D2E/DX2 ! ! D48 D(16,10,11,22) 57.0188 estimate D2E/DX2 ! ! D49 D(3,10,15,14) 56.6806 estimate D2E/DX2 ! ! D50 D(3,10,15,21) -123.3118 estimate D2E/DX2 ! ! D51 D(11,10,15,14) -57.6546 estimate D2E/DX2 ! ! D52 D(11,10,15,21) 122.353 estimate D2E/DX2 ! ! D53 D(16,10,15,14) 179.283 estimate D2E/DX2 ! ! D54 D(16,10,15,21) -0.7094 estimate D2E/DX2 ! ! D55 D(10,11,12,13) 0.0018 estimate D2E/DX2 ! ! D56 D(10,11,12,18) 122.2414 estimate D2E/DX2 ! ! D57 D(10,11,12,23) -120.4779 estimate D2E/DX2 ! ! D58 D(17,11,12,13) -122.2378 estimate D2E/DX2 ! ! D59 D(17,11,12,18) 0.0018 estimate D2E/DX2 ! ! D60 D(17,11,12,23) 117.2825 estimate D2E/DX2 ! ! D61 D(22,11,12,13) 120.4816 estimate D2E/DX2 ! ! D62 D(22,11,12,18) -117.2788 estimate D2E/DX2 ! ! D63 D(22,11,12,23) 0.0019 estimate D2E/DX2 ! ! D64 D(11,12,13,2) 61.5502 estimate D2E/DX2 ! ! D65 D(11,12,13,14) -54.7448 estimate D2E/DX2 ! ! D66 D(11,12,13,19) -178.1217 estimate D2E/DX2 ! ! D67 D(18,12,13,2) -60.9715 estimate D2E/DX2 ! ! D68 D(18,12,13,14) -177.2665 estimate D2E/DX2 ! ! D69 D(18,12,13,19) 59.3567 estimate D2E/DX2 ! ! D70 D(23,12,13,2) -177.3491 estimate D2E/DX2 ! ! D71 D(23,12,13,14) 66.3559 estimate D2E/DX2 ! ! D72 D(23,12,13,19) -57.021 estimate D2E/DX2 ! ! D73 D(2,13,14,15) -56.6807 estimate D2E/DX2 ! ! D74 D(2,13,14,20) 123.3124 estimate D2E/DX2 ! ! D75 D(12,13,14,15) 57.6543 estimate D2E/DX2 ! ! D76 D(12,13,14,20) -122.3526 estimate D2E/DX2 ! ! D77 D(19,13,14,15) -179.2834 estimate D2E/DX2 ! ! D78 D(19,13,14,20) 0.7097 estimate D2E/DX2 ! ! D79 D(13,14,15,10) 0.0007 estimate D2E/DX2 ! ! D80 D(13,14,15,21) 179.9924 estimate D2E/DX2 ! ! D81 D(20,14,15,10) -179.9918 estimate D2E/DX2 ! ! D82 D(20,14,15,21) 0.0 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 6 0 -2.285021 0.000351 0.342874 2 6 0 -0.390691 -0.779515 -0.801401 3 6 0 -0.390515 0.779124 -0.801872 4 1 0 -2.063757 0.000618 1.420097 5 1 0 -0.372223 -1.234066 -1.809639 6 1 0 -0.371994 1.233061 -1.810385 7 1 0 -3.349248 0.000407 0.069004 8 8 0 -1.683147 1.152429 -0.277491 9 8 0 -1.683434 -1.152209 -0.276867 10 6 0 0.765636 1.302320 0.093833 11 6 0 2.078546 0.772841 -0.548372 12 6 0 2.078360 -0.773710 -0.547850 13 6 0 0.765301 -1.302431 0.094673 14 6 0 0.649081 -0.670275 1.465845 15 6 0 0.649262 0.671081 1.465414 16 1 0 0.749034 2.408401 0.139223 17 1 0 2.189351 1.164598 -1.573217 18 1 0 2.189103 -1.166186 -1.572426 19 1 0 0.748407 -2.408478 0.140780 20 1 0 0.575487 -1.308876 2.331443 21 1 0 0.575840 1.310260 2.330599 22 1 0 2.943051 1.155543 0.022579 23 1 0 2.942754 -1.156235 0.023387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346496 0.000000 3 C 2.346505 1.558639 0.000000 4 H 1.099712 2.888392 2.888418 0.000000 5 H 3.133033 1.106120 2.251414 3.849276 0.000000 6 H 3.133013 2.251413 1.106119 3.849285 2.467127 7 H 1.098901 3.181029 3.181026 1.864923 3.730402 8 O 1.440274 2.382715 1.444032 2.086465 3.124317 9 O 1.440271 1.444030 2.382712 2.086467 2.018753 10 C 3.326207 2.544125 1.553289 3.385095 3.369152 11 C 4.520152 2.927621 2.482048 4.650793 3.409507 12 C 4.520139 2.482042 2.927655 4.650756 2.794530 13 C 3.326155 1.553289 2.544126 3.385004 2.219243 14 C 3.212438 2.496691 2.885144 2.794938 3.477027 15 C 3.212474 2.885166 2.496677 2.795004 3.924155 16 H 3.878875 3.513766 2.199722 3.917889 4.280519 17 H 5.004686 3.321429 2.720160 5.329513 3.517264 18 H 5.004695 2.720171 3.321508 5.329488 2.573183 19 H 3.878786 2.199720 3.513765 3.917737 2.537556 20 H 3.721692 3.320909 3.887231 3.083980 4.248801 21 H 3.721752 3.887257 3.320892 3.084096 4.951160 22 H 5.363748 3.941729 3.454573 5.324945 4.478649 23 H 5.363711 3.454569 3.941744 5.324872 3.788814 6 7 8 9 10 6 H 0.000000 7 H 3.730359 0.000000 8 O 2.018759 2.055020 0.000000 9 O 3.124270 2.055015 2.304638 0.000000 10 C 2.219244 4.316001 2.481308 3.487130 0.000000 11 C 2.794571 5.517133 3.790488 4.234622 1.554512 12 C 3.409598 5.517127 4.234624 3.790486 2.538681 13 C 3.369185 4.315966 3.487082 2.481312 2.604751 14 C 3.924152 4.288078 3.435223 2.951259 2.405646 15 C 3.477017 4.288105 2.951194 3.435317 1.514345 16 H 2.537538 4.753870 2.768866 4.332202 1.107136 17 H 2.573213 5.893073 4.083539 4.695379 2.196585 18 H 3.517418 5.893095 4.695440 4.083529 3.300939 19 H 4.280555 4.753804 4.332143 2.768843 3.711135 20 H 4.951152 4.715548 4.238630 3.454063 3.444038 21 H 4.248776 4.715596 3.453993 4.238744 2.244818 22 H 3.788837 6.397618 4.635921 5.178779 2.183519 23 H 4.478729 6.397593 5.178747 4.635923 3.284707 11 12 13 14 15 11 C 0.000000 12 C 1.546551 0.000000 13 C 2.538675 1.554511 0.000000 14 C 2.860599 2.471539 1.514345 0.000000 15 C 2.471546 2.860590 2.405649 1.341356 0.000000 16 H 2.217080 3.516391 3.711135 3.353828 2.187925 17 H 1.102750 2.195617 3.300910 3.869766 3.442196 18 H 2.195617 1.102750 2.196587 3.442192 3.869772 19 H 3.516389 2.217082 1.107136 2.187924 3.353829 20 H 3.858247 3.291711 2.244819 1.078187 2.162332 21 H 3.291720 3.858234 3.444040 2.162333 1.078186 22 H 1.104452 2.189771 3.284727 3.267863 2.752807 23 H 2.189771 1.104452 2.183519 2.752776 3.267817 16 17 18 19 20 16 H 0.000000 17 H 2.560080 0.000000 18 H 4.216778 2.330784 0.000000 19 H 4.816879 4.216750 2.560072 0.000000 20 H 4.319039 4.895815 4.226619 2.457240 0.000000 21 H 2.457242 4.226632 4.895815 4.319039 2.619136 22 H 2.529223 1.764854 2.915974 4.187204 4.124266 23 H 4.187177 2.915995 1.764854 2.529239 3.309739 21 22 23 21 H 0.000000 22 H 3.309771 0.000000 23 H 4.124210 2.311778 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 6 0 2.327257 -0.000001 0.334578 2 6 0 0.427909 0.779335 -0.801713 3 6 0 0.427907 -0.779304 -0.801750 4 1 0 2.110652 0.000007 1.412747 5 1 0 0.405030 1.233603 -1.809988 6 1 0 0.405077 -1.233524 -1.810047 7 1 0 3.390290 -0.000014 0.056109 8 8 0 1.722836 -1.152319 -0.282859 9 8 0 1.722866 1.152319 -0.282877 10 6 0 -0.724302 -1.302380 0.099091 11 6 0 -2.040036 -0.773227 -0.537579 12 6 0 -2.040022 0.773325 -0.537487 13 6 0 -0.724257 1.302371 0.099206 14 6 0 -0.602038 0.670610 1.470038 15 6 0 -0.602070 -0.670746 1.469981 16 1 0 -0.707379 -2.408447 0.144716 17 1 0 -2.155227 -1.165281 -1.561826 18 1 0 -2.155238 1.165503 -1.561684 19 1 0 -0.707289 2.408433 0.144932 20 1 0 -0.524775 1.309460 2.335132 21 1 0 -0.524836 -1.309676 2.335018 22 1 0 -2.902021 -1.155866 0.037211 23 1 0 -2.901981 1.155912 0.037375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267692 1.1685169 1.0611555 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.397877564398 -0.000002035722 0.632260468444 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 C1 Shell 2 SP 3 bf 2 - 5 4.397877564398 -0.000002035722 0.632260468444 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 C1 Shell 3 SP 1 bf 6 - 9 4.397877564398 -0.000002035722 0.632260468444 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.397877564398 -0.000002035722 0.632260468444 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.808630499486 1.472729180324 -1.515017529083 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 0.808630499486 1.472729180324 -1.515017529083 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 0.808630499486 1.472729180324 -1.515017529083 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.808630499486 1.472729180324 -1.515017529083 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.808626605998 -1.472671822136 -1.515087552916 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 C3 Shell 10 SP 3 bf 32 - 35 0.808626605998 -1.472671822136 -1.515087552916 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 C3 Shell 11 SP 1 bf 36 - 39 0.808626605998 -1.472671822136 -1.515087552916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.808626605998 -1.472671822136 -1.515087552916 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.988554577206 0.000013444031 2.669705798605 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.988554577206 0.000013444031 2.669705798605 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.765396614120 2.331171699254 -3.420381178596 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 0.765396614120 2.331171699254 -3.420381178596 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.765484149702 -2.331022896843 -3.420493305027 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.765484149702 -2.331022896843 -3.420493305027 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.406718695197 -0.000027307602 0.106030771725 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.406718695197 -0.000027307602 0.106030771725 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.255688309966 -2.177567268807 -0.534525791044 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 O8 Shell 22 SP 3 bf 55 - 58 3.255688309966 -2.177567268807 -0.534525791044 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 O8 Shell 23 SP 1 bf 59 - 62 3.255688309966 -2.177567268807 -0.534525791044 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.255688309966 -2.177567268807 -0.534525791044 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.255744048526 2.177567579556 -0.534559344370 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 O9 Shell 26 SP 3 bf 70 - 73 3.255744048526 2.177567579556 -0.534559344370 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 O9 Shell 27 SP 1 bf 74 - 77 3.255744048526 2.177567579556 -0.534559344370 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.255744048526 2.177567579556 -0.534559344370 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.368731768276 -2.461141732017 0.187254841236 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 -1.368731768276 -2.461141732017 0.187254841236 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 -1.368731768276 -2.461141732017 0.187254841236 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.368731768276 -2.461141732017 0.187254841236 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.855108977207 -1.461186478666 -1.015876262901 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 C11 Shell 34 SP 3 bf 100 - 103 -3.855108977207 -1.461186478666 -1.015876262901 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 C11 Shell 35 SP 1 bf 104 - 107 -3.855108977207 -1.461186478666 -1.015876262901 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.855108977207 -1.461186478666 -1.015876262901 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -3.855083190905 1.461371544270 -1.015703597078 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 38 SP 3 bf 115 - 118 -3.855083190905 1.461371544270 -1.015703597078 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 39 SP 1 bf 119 - 122 -3.855083190905 1.461371544270 -1.015703597078 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -3.855083190905 1.461371544270 -1.015703597078 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.368647589512 2.461124593520 0.187471454622 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 C13 Shell 42 SP 3 bf 130 - 133 -1.368647589512 2.461124593520 0.187471454622 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 C13 Shell 43 SP 1 bf 134 - 137 -1.368647589512 2.461124593520 0.187471454622 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.368647589512 2.461124593520 0.187471454622 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.137687692126 1.267268858038 2.777969124123 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 46 SP 3 bf 145 - 148 -1.137687692126 1.267268858038 2.777969124123 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 47 SP 1 bf 149 - 152 -1.137687692126 1.267268858038 2.777969124123 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.137687692126 1.267268858038 2.777969124123 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -1.137747065761 -1.267526779576 2.777860613339 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 C15 Shell 50 SP 3 bf 160 - 163 -1.137747065761 -1.267526779576 2.777860613339 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 C15 Shell 51 SP 1 bf 164 - 167 -1.137747065761 -1.267526779576 2.777860613339 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -1.137747065761 -1.267526779576 2.777860613339 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -1.336751983298 -4.551304424081 0.273473967596 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -1.336751983298 -4.551304424081 0.273473967596 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -4.072787995198 -2.202062459720 -2.951423380996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -4.072787995198 -2.202062459720 -2.951423380996 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -4.072810169182 2.202481245519 -2.951154766142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -4.072810169182 2.202481245519 -2.951154766142 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -1.336582120104 4.551278243115 0.273881315556 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -1.336582120104 4.551278243115 0.273881315556 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.991680402303 2.474520739076 4.412760240937 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.991680402303 2.474520739076 4.412760240937 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -0.991795559388 -2.474929301563 4.412543770730 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -0.991795559388 -2.474929301563 4.412543770730 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.484024803459 -2.184270513323 0.070319084398 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 -5.484024803459 -2.184270513323 0.070319084398 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.483950187805 2.184357077937 0.070629405813 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 -5.483950187805 2.184357077937 0.070629405813 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 673.3264954240 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= 8.89D-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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.580882246 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -- -19.14341 -19.14341 -10.27083 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18921 -10.18902 -10.18417 Alpha occ. eigenvalues -- -10.18334 -1.06213 -0.97496 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74898 -0.74083 -0.63563 -0.60866 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52567 -0.49641 -0.49606 -0.47689 Alpha occ. eigenvalues -- -0.46104 -0.43033 -0.42454 -0.41245 -0.39978 Alpha occ. eigenvalues -- -0.38817 -0.38000 -0.37525 -0.34913 -0.34165 Alpha occ. eigenvalues -- -0.31703 -0.30652 -0.30442 -0.26327 -0.25403 Alpha occ. eigenvalues -- -0.23235 Alpha virt. eigenvalues -- 0.01468 0.07639 0.09035 0.11844 0.12077 Alpha virt. eigenvalues -- 0.13778 0.13863 0.14086 0.15927 0.16032 Alpha virt. eigenvalues -- 0.16431 0.18113 0.18331 0.19331 0.20293 Alpha virt. eigenvalues -- 0.20967 0.22028 0.22515 0.23253 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28705 0.30589 0.34317 0.40802 Alpha virt. eigenvalues -- 0.41241 0.48273 0.50676 0.52664 0.53342 Alpha virt. eigenvalues -- 0.53511 0.56045 0.56511 0.58060 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61546 0.63617 0.64232 0.65557 Alpha virt. eigenvalues -- 0.68554 0.68664 0.70677 0.73107 0.74867 Alpha virt. eigenvalues -- 0.79250 0.80391 0.81909 0.82141 0.84062 Alpha virt. eigenvalues -- 0.84230 0.85032 0.85248 0.85972 0.86771 Alpha virt. eigenvalues -- 0.88533 0.89104 0.90073 0.91519 0.93324 Alpha virt. eigenvalues -- 0.94717 0.95287 0.97206 0.98274 1.01667 Alpha virt. eigenvalues -- 1.06268 1.10864 1.11564 1.14425 1.17304 Alpha virt. eigenvalues -- 1.19073 1.21368 1.26269 1.28325 1.30326 Alpha virt. eigenvalues -- 1.39401 1.39412 1.47835 1.49005 1.50907 Alpha virt. eigenvalues -- 1.58494 1.62197 1.64351 1.68466 1.70450 Alpha virt. eigenvalues -- 1.70814 1.71068 1.74884 1.75291 1.76006 Alpha virt. eigenvalues -- 1.80422 1.82678 1.83049 1.86329 1.86749 Alpha virt. eigenvalues -- 1.92176 1.95441 1.96234 1.96547 1.98437 Alpha virt. eigenvalues -- 2.02636 2.03307 2.05960 2.06034 2.10103 Alpha virt. eigenvalues -- 2.10361 2.13482 2.20944 2.21952 2.22755 Alpha virt. eigenvalues -- 2.24036 2.27063 2.28976 2.30038 2.36046 Alpha virt. eigenvalues -- 2.39337 2.40484 2.43587 2.43840 2.46783 Alpha virt. eigenvalues -- 2.47800 2.54200 2.59407 2.61404 2.65753 Alpha virt. eigenvalues -- 2.66278 2.69368 2.69570 2.70079 2.74804 Alpha virt. eigenvalues -- 2.77564 2.84213 2.86887 2.89193 2.92693 Alpha virt. eigenvalues -- 2.97424 3.13482 4.00046 4.17345 4.18038 Alpha virt. eigenvalues -- 4.26847 4.30004 4.42924 4.43137 4.56419 Alpha virt. eigenvalues -- 4.56630 4.71888 4.98220 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14341 -19.14341 -10.27083 -10.23984 -10.23966 1 1 C 1S 0.00000 0.00003 0.99308 0.00008 0.00000 2 2S 0.00005 0.00033 0.04860 -0.00070 0.00000 3 2PX -0.00002 -0.00017 -0.00070 0.00006 0.00000 4 2PY 0.00041 -0.00006 0.00000 0.00000 0.00018 5 2PZ -0.00003 -0.00021 -0.00055 -0.00008 0.00000 6 3S -0.00043 -0.00291 -0.01440 0.00286 0.00000 7 3PX 0.00008 0.00056 0.00115 -0.00175 0.00000 8 3PY -0.00109 0.00016 0.00000 0.00000 0.00002 9 3PZ 0.00011 0.00078 0.00023 -0.00023 0.00000 10 4XX 0.00002 0.00012 -0.00870 0.00004 0.00000 11 4YY 0.00006 0.00040 -0.00876 -0.00007 0.00000 12 4ZZ 0.00002 0.00013 -0.00873 -0.00012 0.00000 13 4XY -0.00014 0.00002 0.00000 0.00000 -0.00001 14 4XZ 0.00001 0.00009 -0.00003 0.00019 0.00000 15 4YZ -0.00018 0.00003 0.00000 0.00000 0.00002 16 2 C 1S 0.00001 -0.00001 -0.00021 0.70302 -0.70181 17 2S 0.00011 0.00012 -0.00042 0.03510 -0.03640 18 2PX 0.00027 0.00016 -0.00001 0.00037 -0.00025 19 2PY 0.00010 0.00008 0.00015 -0.00010 -0.00003 20 2PZ 0.00011 0.00005 -0.00003 0.00039 -0.00046 21 3S -0.00169 -0.00088 0.00126 -0.01066 0.02554 22 3PX -0.00141 -0.00052 0.00063 0.00022 0.00000 23 3PY -0.00032 -0.00034 -0.00049 -0.00072 -0.00484 24 3PZ -0.00040 0.00000 0.00088 -0.00159 0.00468 25 4XX 0.00021 0.00010 0.00008 -0.00614 0.00584 26 4YY 0.00010 0.00000 -0.00008 -0.00640 0.00577 27 4ZZ 0.00005 0.00002 -0.00008 -0.00608 0.00568 28 4XY 0.00007 0.00006 -0.00004 0.00005 0.00001 29 4XZ 0.00007 0.00004 0.00013 0.00006 -0.00004 30 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 31 3 C 1S -0.00001 0.00000 -0.00021 0.70145 0.70337 32 2S -0.00007 0.00015 -0.00042 0.03502 0.03648 33 2PX -0.00021 0.00023 -0.00001 0.00037 0.00025 34 2PY 0.00008 -0.00011 -0.00015 0.00010 -0.00003 35 2PZ -0.00009 0.00008 -0.00003 0.00038 0.00046 36 3S 0.00136 -0.00133 0.00126 -0.01061 -0.02557 37 3PX 0.00120 -0.00090 0.00063 0.00022 0.00000 38 3PY -0.00021 0.00042 0.00049 0.00073 -0.00484 39 3PZ 0.00038 -0.00011 0.00087 -0.00158 -0.00469 40 4XX -0.00017 0.00016 0.00008 -0.00613 -0.00586 41 4YY -0.00009 0.00003 -0.00008 -0.00639 -0.00578 42 4ZZ -0.00005 0.00003 -0.00008 -0.00606 -0.00570 43 4XY 0.00005 -0.00008 0.00004 -0.00005 0.00001 44 4XZ -0.00005 0.00006 0.00013 0.00006 0.00004 45 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 46 4 H 1S 0.00002 0.00015 -0.00003 -0.00020 0.00000 47 2S -0.00001 -0.00004 0.00288 -0.00057 0.00000 48 5 H 1S 0.00009 0.00007 0.00005 -0.00019 -0.00013 49 2S 0.00001 0.00010 0.00024 0.00151 -0.00098 50 6 H 1S -0.00006 0.00009 0.00005 -0.00019 0.00013 51 2S 0.00002 0.00010 0.00024 0.00150 0.00098 52 7 H 1S 0.00003 0.00018 -0.00020 0.00000 0.00000 53 2S 0.00002 0.00011 0.00232 0.00037 0.00000 54 8 O 1S -0.59215 0.79676 -0.00010 -0.00007 -0.00018 55 2S -0.01530 0.02066 -0.00015 -0.00012 -0.00066 56 2PX 0.00020 -0.00027 -0.00009 0.00008 0.00006 57 2PY -0.00048 0.00062 -0.00002 0.00000 -0.00002 58 2PZ -0.00006 0.00010 -0.00005 0.00006 -0.00001 59 3S -0.00785 0.01052 0.00201 0.00122 0.00548 60 3PX 0.00033 -0.00024 0.00064 -0.00060 -0.00151 61 3PY -0.00015 0.00043 0.00003 -0.00034 0.00063 62 3PZ 0.00007 -0.00007 0.00033 -0.00035 0.00000 63 4XX 0.00492 -0.00659 -0.00025 -0.00036 -0.00056 64 4YY 0.00489 -0.00667 -0.00052 -0.00004 -0.00048 65 4ZZ 0.00490 -0.00658 -0.00010 -0.00017 -0.00041 66 4XY 0.00001 0.00001 -0.00015 0.00008 0.00009 67 4XZ 0.00000 -0.00004 -0.00016 -0.00020 -0.00026 68 4YZ 0.00003 -0.00002 -0.00023 0.00000 0.00009 69 9 O 1S 0.79676 0.59216 -0.00010 -0.00007 0.00018 70 2S 0.02061 0.01537 -0.00015 -0.00012 0.00066 71 2PX -0.00027 -0.00020 -0.00009 0.00008 -0.00006 72 2PY -0.00064 -0.00045 0.00002 0.00000 -0.00002 73 2PZ 0.00008 0.00008 -0.00005 0.00006 0.00001 74 3S 0.01055 0.00781 0.00201 0.00123 -0.00547 75 3PX -0.00038 -0.00013 0.00064 -0.00060 0.00151 76 3PY -0.00027 -0.00036 -0.00003 0.00034 0.00063 77 3PZ -0.00009 -0.00005 0.00033 -0.00035 0.00000 78 4XX -0.00661 -0.00489 -0.00025 -0.00036 0.00055 79 4YY -0.00661 -0.00498 -0.00052 -0.00004 0.00048 80 4ZZ -0.00659 -0.00489 -0.00010 -0.00017 0.00041 81 4XY 0.00001 -0.00001 0.00015 -0.00008 0.00009 82 4XZ -0.00001 -0.00004 -0.00016 -0.00020 0.00026 83 4YZ 0.00003 0.00001 0.00023 0.00000 0.00009 84 10 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 85 2S -0.00005 0.00007 0.00020 -0.00023 -0.00047 86 2PX -0.00004 0.00006 -0.00003 -0.00007 0.00021 87 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 88 2PZ -0.00001 0.00001 0.00000 -0.00001 -0.00030 89 3S -0.00014 -0.00001 -0.00135 0.00342 0.00606 90 3PX 0.00017 -0.00036 -0.00021 0.00180 0.00276 91 3PY 0.00000 -0.00016 -0.00074 0.00048 0.00162 92 3PZ 0.00004 -0.00026 -0.00046 -0.00055 -0.00019 93 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 94 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 95 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 96 4XY 0.00001 -0.00003 -0.00003 0.00002 0.00008 97 4XZ -0.00002 0.00001 -0.00003 0.00006 0.00006 98 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 99 11 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 100 2S -0.00009 0.00011 -0.00005 -0.00016 -0.00019 101 2PX -0.00003 0.00003 0.00000 -0.00010 -0.00014 102 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 103 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 104 3S 0.00058 -0.00057 0.00020 0.00045 0.00043 105 3PX 0.00039 -0.00032 0.00024 0.00041 0.00083 106 3PY 0.00009 0.00006 0.00011 -0.00009 -0.00040 107 3PZ -0.00011 0.00003 -0.00002 -0.00039 -0.00080 108 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 109 4YY -0.00002 0.00004 -0.00002 -0.00005 -0.00008 110 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 111 4XY 0.00000 0.00002 0.00001 -0.00002 0.00003 112 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00005 113 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 114 12 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 115 2S 0.00012 0.00008 -0.00005 -0.00016 0.00019 116 2PX 0.00003 0.00002 0.00000 -0.00010 0.00014 117 2PY 0.00000 -0.00002 0.00002 0.00002 0.00004 118 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 119 3S -0.00072 -0.00038 0.00020 0.00045 -0.00043 120 3PX -0.00047 -0.00019 0.00024 0.00041 -0.00083 121 3PY 0.00007 -0.00008 -0.00011 0.00009 -0.00040 122 3PZ 0.00012 0.00000 -0.00002 -0.00040 0.00080 123 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 124 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 125 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 126 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 127 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 128 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 129 13 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 130 2S 0.00007 0.00006 0.00020 -0.00024 0.00047 131 2PX 0.00005 0.00004 -0.00003 -0.00007 -0.00021 132 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 133 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 134 3S 0.00013 -0.00005 -0.00135 0.00343 -0.00606 135 3PX -0.00027 -0.00029 -0.00021 0.00181 -0.00276 136 3PY 0.00005 0.00015 0.00074 -0.00048 0.00162 137 3PZ -0.00012 -0.00023 -0.00046 -0.00055 0.00019 138 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 139 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 140 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 141 4XY 0.00002 0.00002 0.00003 -0.00002 0.00008 142 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 143 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 144 14 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 145 2S 0.00000 -0.00006 -0.00013 -0.00027 0.00058 146 2PX 0.00004 0.00001 -0.00006 -0.00001 -0.00004 147 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 148 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 149 3S -0.00013 0.00026 0.00100 -0.00004 -0.00294 150 3PX -0.00003 0.00003 0.00004 -0.00002 -0.00005 151 3PY 0.00006 -0.00008 0.00010 -0.00044 0.00226 152 3PZ 0.00001 -0.00020 -0.00052 -0.00039 0.00102 153 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 154 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 155 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 156 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 157 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 158 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 159 15 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 160 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 161 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00004 162 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 163 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 164 3S 0.00020 0.00021 0.00100 -0.00004 0.00294 165 3PX 0.00003 0.00002 0.00004 -0.00002 0.00005 166 3PY 0.00008 0.00006 -0.00010 0.00043 0.00226 167 3PZ -0.00007 -0.00018 -0.00052 -0.00039 -0.00102 168 4XX -0.00004 0.00000 -0.00011 -0.00009 -0.00016 169 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 170 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 171 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 172 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 173 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 174 16 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 175 2S 0.00002 -0.00006 -0.00021 0.00004 0.00002 176 17 H 1S -0.00005 0.00004 -0.00003 -0.00005 -0.00010 177 2S -0.00003 0.00004 0.00000 -0.00036 -0.00049 178 18 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 179 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 180 19 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 181 2S -0.00004 -0.00005 -0.00021 0.00004 -0.00002 182 20 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 183 2S 0.00002 0.00008 0.00000 0.00027 -0.00062 184 21 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 185 2S 0.00000 0.00009 0.00000 0.00027 0.00062 186 22 H 1S 0.00001 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-0.00001 0.00082 -0.00063 -0.00025 0.00302 114 12 C 1S 0.01733 -0.11809 0.04086 0.07071 0.07863 115 2S -0.03422 0.22472 -0.08030 -0.14017 -0.15826 116 2PX -0.00647 -0.01653 0.06415 0.01841 0.01827 117 2PY 0.00531 -0.04577 0.03145 -0.07061 -0.07895 118 2PZ 0.01918 -0.00811 0.00696 -0.00969 0.03228 119 3S -0.02745 0.20275 -0.08501 -0.14915 -0.16300 120 3PX -0.00174 -0.00003 0.01881 0.00617 0.00862 121 3PY 0.00143 -0.00814 0.00688 -0.02612 -0.03033 122 3PZ 0.00550 -0.00314 -0.00185 -0.00051 0.01298 123 4XX -0.00063 -0.00435 0.00514 -0.00019 -0.00071 124 4YY -0.00070 0.00350 -0.00219 0.00826 0.00926 125 4ZZ 0.00096 -0.00184 -0.00128 -0.00368 -0.00307 126 4XY 0.00028 -0.00175 0.00154 0.00234 0.00252 127 4XZ 0.00137 -0.00193 0.00261 0.00075 0.00366 128 4YZ 0.00001 -0.00082 0.00063 -0.00025 0.00302 129 13 C 1S -0.00027 0.00116 -0.04986 0.00358 -0.02458 130 2S -0.00106 -0.00240 0.09953 -0.00614 0.05132 131 2PX -0.02184 -0.07628 0.03661 0.11098 0.05182 132 2PY -0.00819 0.00441 -0.00441 0.00015 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0.42030 151 3PY 0.19152 152 3PZ 0.20698 153 4XX -0.02410 154 4YY 0.00406 155 4ZZ 0.00630 156 4XY 0.00568 157 4XZ 0.00254 158 4YZ 0.01465 159 15 C 1S 1.99212 160 2S 0.70566 161 2PX 0.57329 162 2PY 0.76832 163 2PZ 0.71970 164 3S 0.52814 165 3PX 0.42030 166 3PY 0.19152 167 3PZ 0.20698 168 4XX -0.02410 169 4YY 0.00406 170 4ZZ 0.00630 171 4XY 0.00568 172 4XZ 0.00254 173 4YZ 0.01465 174 16 H 1S 0.52996 175 2S 0.33853 176 17 H 1S 0.52933 177 2S 0.33566 178 18 H 1S 0.52933 179 2S 0.33566 180 19 H 1S 0.52996 181 2S 0.33853 182 20 H 1S 0.53336 183 2S 0.33321 184 21 H 1S 0.53337 185 2S 0.33321 186 22 H 1S 0.52799 187 2S 0.32798 188 23 H 1S 0.52799 189 2S 0.32798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.665324 -0.054726 -0.054727 0.353231 0.006334 0.006333 2 C -0.054726 4.900535 0.324453 0.000797 0.365957 -0.032271 3 C -0.054727 0.324453 4.900535 0.000798 -0.032271 0.365957 4 H 0.353231 0.000797 0.000798 0.656670 -0.000473 -0.000473 5 H 0.006334 0.365957 -0.032271 -0.000473 0.615906 -0.004916 6 H 0.006333 -0.032271 0.365957 -0.000473 -0.004916 0.615909 7 H 0.363573 0.003483 0.003483 -0.057965 0.000140 0.000141 8 O 0.254462 -0.036063 0.239088 -0.049025 0.002221 -0.043016 9 O 0.254463 0.239090 -0.036065 -0.049023 -0.043016 0.002221 10 C -0.000417 -0.047066 0.340551 0.002863 0.002811 -0.057088 11 C -0.000066 -0.015272 -0.036217 -0.000108 0.000282 0.000321 12 C -0.000066 -0.036217 -0.015271 -0.000108 0.000321 0.000282 13 C -0.000418 0.340550 -0.047067 0.002863 -0.057087 0.002811 14 C -0.000395 -0.026574 -0.027334 0.001986 0.005473 0.000678 15 C -0.000396 -0.027335 -0.026575 0.001984 0.000678 0.005474 16 H -0.000357 0.005010 -0.035641 0.000105 -0.000145 -0.003872 17 H -0.000004 0.001406 -0.004648 -0.000003 -0.000351 0.005114 18 H -0.000004 -0.004648 0.001406 -0.000003 0.005114 -0.000351 19 H -0.000357 -0.035642 0.005010 0.000105 -0.003872 -0.000145 20 H -0.000154 0.002319 0.000099 0.000413 -0.000168 0.000017 21 H -0.000154 0.000099 0.002319 0.000413 0.000017 -0.000168 22 H 0.000002 0.000212 0.003855 0.000002 0.000020 -0.000217 23 H 0.000002 0.003855 0.000212 0.000002 -0.000217 0.000020 7 8 9 10 11 12 1 C 0.363573 0.254462 0.254463 -0.000417 -0.000066 -0.000066 2 C 0.003483 -0.036063 0.239090 -0.047066 -0.015272 -0.036217 3 C 0.003483 0.239088 -0.036065 0.340551 -0.036217 -0.015271 4 H -0.057965 -0.049025 -0.049023 0.002863 -0.000108 -0.000108 5 H 0.000140 0.002221 -0.043016 0.002811 0.000282 0.000321 6 H 0.000141 -0.043016 0.002221 -0.057088 0.000321 0.000282 7 H 0.608336 -0.033392 -0.033392 -0.000392 0.000013 0.000013 8 O -0.033392 8.276419 -0.048476 -0.050775 0.002981 0.000216 9 O -0.033392 -0.048476 8.276412 0.000027 0.000216 0.002981 10 C -0.000392 -0.050775 0.000027 5.078511 0.324298 -0.043317 11 C 0.000013 0.002981 0.000216 0.324298 5.119551 0.350677 12 C 0.000013 0.000216 0.002981 -0.043317 0.350677 5.119551 13 C -0.000392 0.000026 -0.050773 0.006102 -0.043316 0.324296 14 C 0.000430 -0.001078 0.005840 -0.042517 -0.031483 -0.031750 15 C 0.000430 0.005842 -0.001078 0.358565 -0.031749 -0.031483 16 H -0.000002 0.000559 -0.000059 0.369027 -0.035480 0.005141 17 H 0.000000 0.000057 0.000001 -0.035467 0.360644 -0.033266 18 H 0.000000 0.000001 0.000057 0.001163 -0.033266 0.360644 19 H -0.000002 -0.000059 0.000560 0.000120 0.005141 -0.035479 20 H -0.000003 -0.000030 0.000196 0.005174 -0.000074 0.003128 21 H -0.000003 0.000196 -0.000030 -0.044150 0.003128 -0.000074 22 H 0.000000 -0.000063 0.000001 -0.025618 0.365785 -0.031498 23 H 0.000000 0.000001 -0.000063 0.001584 -0.031498 0.365785 13 14 15 16 17 18 1 C -0.000418 -0.000395 -0.000396 -0.000357 -0.000004 -0.000004 2 C 0.340550 -0.026574 -0.027335 0.005010 0.001406 -0.004648 3 C -0.047067 -0.027334 -0.026575 -0.035641 -0.004648 0.001406 4 H 0.002863 0.001986 0.001984 0.000105 -0.000003 -0.000003 5 H -0.057087 0.005473 0.000678 -0.000145 -0.000351 0.005114 6 H 0.002811 0.000678 0.005474 -0.003872 0.005114 -0.000351 7 H -0.000392 0.000430 0.000430 -0.000002 0.000000 0.000000 8 O 0.000026 -0.001078 0.005842 0.000559 0.000057 0.000001 9 O -0.050773 0.005840 -0.001078 -0.000059 0.000001 0.000057 10 C 0.006102 -0.042517 0.358565 0.369027 -0.035467 0.001163 11 C -0.043316 -0.031483 -0.031749 -0.035480 0.360644 -0.033266 12 C 0.324296 -0.031750 -0.031483 0.005141 -0.033266 0.360644 13 C 5.078511 0.358569 -0.042518 0.000120 0.001163 -0.035466 14 C 0.358569 4.947444 0.660126 0.005949 0.000989 0.005331 15 C -0.042518 0.660126 4.947440 -0.036214 0.005331 0.000989 16 H 0.000120 0.005949 -0.036214 0.605004 -0.001910 -0.000145 17 H 0.001163 0.000989 0.005331 -0.001910 0.608048 -0.008949 18 H -0.035466 0.005331 0.000989 -0.000145 -0.008949 0.608047 19 H 0.369027 -0.036214 0.005949 0.000002 -0.000145 -0.001910 20 H -0.044150 0.369097 -0.046760 -0.000128 0.000019 -0.000189 21 H 0.005174 -0.046760 0.369097 -0.005897 -0.000189 0.000019 22 H 0.001585 0.002186 -0.004828 -0.002446 -0.037340 0.004490 23 H -0.025619 -0.004828 0.002186 -0.000131 0.004490 -0.037340 19 20 21 22 23 1 C -0.000357 -0.000154 -0.000154 0.000002 0.000002 2 C -0.035642 0.002319 0.000099 0.000212 0.003855 3 C 0.005010 0.000099 0.002319 0.003855 0.000212 4 H 0.000105 0.000413 0.000413 0.000002 0.000002 5 H -0.003872 -0.000168 0.000017 0.000020 -0.000217 6 H -0.000145 0.000017 -0.000168 -0.000217 0.000020 7 H -0.000002 -0.000003 -0.000003 0.000000 0.000000 8 O -0.000059 -0.000030 0.000196 -0.000063 0.000001 9 O 0.000560 0.000196 -0.000030 0.000001 -0.000063 10 C 0.000120 0.005174 -0.044150 -0.025618 0.001584 11 C 0.005141 -0.000074 0.003128 0.365785 -0.031498 12 C -0.035479 0.003128 -0.000074 -0.031498 0.365785 13 C 0.369027 -0.044150 0.005174 0.001585 -0.025619 14 C -0.036214 0.369097 -0.046760 0.002186 -0.004828 15 C 0.005949 -0.046760 0.369097 -0.004828 0.002186 16 H 0.000002 -0.000128 -0.005897 -0.002446 -0.000131 17 H -0.000145 0.000019 -0.000189 -0.037340 0.004490 18 H -0.001910 -0.000189 0.000019 0.004490 -0.037340 19 H 0.605003 -0.005897 -0.000128 -0.000131 -0.002446 20 H -0.005897 0.589151 -0.006060 -0.000019 0.000595 21 H -0.000128 -0.006060 0.589151 0.000595 -0.000019 22 H -0.000131 -0.000019 0.000595 0.590315 -0.010913 23 H -0.002446 0.000595 -0.000019 -0.010913 0.590315 Mulliken charges: 1 1 C 0.208517 2 C 0.128048 3 C 0.128051 4 H 0.134952 5 H 0.137240 6 H 0.137240 7 H 0.145499 8 O -0.520093 9 O -0.520090 10 C -0.143990 11 C -0.274509 12 C -0.274507 13 C -0.143989 14 C -0.115164 15 C -0.115156 16 H 0.131512 17 H 0.135012 18 H 0.135012 19 H 0.131512 20 H 0.133423 21 H 0.133424 22 H 0.144028 23 H 0.144027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.488969 2 C 0.265289 3 C 0.265290 8 O -0.520093 9 O -0.520090 10 C -0.012478 11 C 0.004531 12 C 0.004532 13 C -0.012477 14 C 0.018259 15 C 0.018268 Electronic spatial extent (au): = 1341.9549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7049 Y= 0.0000 Z= 0.1958 Tot= 1.7161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1403 YY= -66.7181 ZZ= -62.0005 XY= 0.0000 XZ= 2.0655 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1874 YY= -1.7651 ZZ= 2.9524 XY= 0.0000 XZ= 2.0655 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8248 YYY= -0.0003 ZZZ= -1.9702 XYY= -6.9988 XXY= -0.0004 XXZ= 3.5860 XZZ= 5.4039 YZZ= 0.0001 YYZ= 1.8699 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.1589 YYYY= -449.9115 ZZZZ= -349.9189 XXXY= -0.0005 XXXZ= 5.3116 YYYX= 0.0009 YYYZ= -0.0006 ZZZX= -2.1543 ZZZY= 0.0001 XXYY= -251.5181 XXZZ= -221.4156 YYZZ= -127.8581 XXYZ= 0.0002 YYXZ= -1.2656 ZZXY= -0.0002 N-N= 6.733264954240D+02 E-N=-2.511869122481D+03 KE= 4.957985679640D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143414 29.026998 2 O -19.143410 29.026842 3 O -10.270833 15.889647 4 O -10.239836 15.887614 5 O -10.239656 15.895888 6 O -10.194632 15.894948 7 O -10.194605 15.886116 8 O -10.189208 15.882905 9 O -10.189017 15.889561 10 O -10.184171 15.875329 11 O -10.183336 15.888555 12 O -1.062127 2.255846 13 O -0.974964 2.721630 14 O -0.862049 1.367209 15 O -0.749314 1.502922 16 O -0.748980 1.587981 17 O -0.740833 1.500620 18 O -0.635631 1.702702 19 O -0.608663 1.633317 20 O -0.593041 1.371618 21 O -0.591980 1.505075 22 O -0.525670 0.966301 23 O -0.496407 1.162413 24 O -0.496064 1.535557 25 O -0.476889 1.403830 26 O -0.461042 1.154451 27 O -0.430325 1.515965 28 O -0.424538 1.175988 29 O -0.412450 1.269280 30 O -0.399780 1.304878 31 O -0.388174 1.491172 32 O -0.379998 1.268919 33 O -0.375250 1.496570 34 O -0.349126 1.575337 35 O -0.341645 1.545964 36 O -0.317031 2.238053 37 O -0.306517 1.453981 38 O -0.304421 1.567259 39 O -0.263265 1.625375 40 O -0.254033 2.189161 41 O -0.232347 1.765504 42 V 0.014675 1.386285 43 V 0.076395 0.914493 44 V 0.090351 1.350507 45 V 0.118438 0.915295 46 V 0.120771 1.821488 47 V 0.137785 1.089742 48 V 0.138629 1.095517 49 V 0.140857 1.171770 50 V 0.159268 1.440605 51 V 0.160325 1.267812 52 V 0.164306 1.639923 53 V 0.181127 1.309298 54 V 0.183308 1.196257 55 V 0.193305 1.293936 56 V 0.202928 1.869995 57 V 0.209667 1.605236 58 V 0.220285 1.616420 59 V 0.225149 1.276230 60 V 0.232530 2.126844 61 V 0.239155 1.404260 62 V 0.253659 1.723323 63 V 0.287046 2.018312 64 V 0.305885 2.091229 65 V 0.343174 1.933495 66 V 0.408018 2.416495 67 V 0.412409 1.911373 68 V 0.482726 1.607378 69 V 0.506760 2.121711 70 V 0.526642 1.947010 71 V 0.533424 1.863151 72 V 0.535112 2.535250 73 V 0.560449 2.154992 74 V 0.565107 2.154332 75 V 0.580603 1.929135 76 V 0.598597 2.466246 77 V 0.604597 2.212280 78 V 0.615457 2.524679 79 V 0.636173 2.136236 80 V 0.642318 2.751980 81 V 0.655571 2.566405 82 V 0.685536 2.595574 83 V 0.686638 2.198762 84 V 0.706766 2.311101 85 V 0.731072 2.093488 86 V 0.748673 2.238999 87 V 0.792502 2.422580 88 V 0.803907 2.457718 89 V 0.819089 2.390768 90 V 0.821415 2.793030 91 V 0.840621 2.596893 92 V 0.842298 2.616375 93 V 0.850325 2.702564 94 V 0.852484 2.618444 95 V 0.859724 2.394299 96 V 0.867709 2.727280 97 V 0.885335 2.434891 98 V 0.891044 2.855257 99 V 0.900735 2.621209 100 V 0.915189 2.574269 101 V 0.933241 2.635407 102 V 0.947173 2.713455 103 V 0.952868 2.742772 104 V 0.972060 2.645184 105 V 0.982743 2.469713 106 V 1.016669 2.588739 107 V 1.062676 2.432613 108 V 1.108641 2.952245 109 V 1.115643 2.581798 110 V 1.144254 2.618534 111 V 1.173039 2.461314 112 V 1.190730 2.701380 113 V 1.213678 2.297677 114 V 1.262685 2.376012 115 V 1.283248 2.652882 116 V 1.303259 2.448408 117 V 1.394009 2.986663 118 V 1.394121 2.855902 119 V 1.478353 2.625358 120 V 1.490054 2.640728 121 V 1.509074 2.692702 122 V 1.584938 2.838597 123 V 1.621973 2.816996 124 V 1.643509 2.806428 125 V 1.684660 2.915500 126 V 1.704500 2.921771 127 V 1.708139 3.022786 128 V 1.710683 3.001140 129 V 1.748841 3.081479 130 V 1.752908 3.012274 131 V 1.760065 3.011681 132 V 1.804218 3.119449 133 V 1.826781 3.127575 134 V 1.830493 3.007639 135 V 1.863293 3.133328 136 V 1.867490 3.529108 137 V 1.921757 3.403302 138 V 1.954407 3.383127 139 V 1.962341 3.270940 140 V 1.965467 3.699219 141 V 1.984372 3.633708 142 V 2.026362 3.627940 143 V 2.033066 3.576840 144 V 2.059600 3.697363 145 V 2.060341 3.434605 146 V 2.101030 3.471357 147 V 2.103610 3.448341 148 V 2.134821 3.675245 149 V 2.209438 3.850272 150 V 2.219518 3.607767 151 V 2.227555 3.692493 152 V 2.240364 3.930744 153 V 2.270632 3.665463 154 V 2.289761 3.603002 155 V 2.300375 3.684927 156 V 2.360459 3.795199 157 V 2.393375 3.830335 158 V 2.404836 3.767154 159 V 2.435868 3.868709 160 V 2.438398 3.879648 161 V 2.467826 3.905162 162 V 2.478004 3.933605 163 V 2.541997 4.019422 164 V 2.594072 4.087243 165 V 2.614044 4.249875 166 V 2.657534 4.208843 167 V 2.662784 4.128853 168 V 2.693677 4.168536 169 V 2.695700 4.199928 170 V 2.700791 4.188607 171 V 2.748039 4.371868 172 V 2.775637 4.305745 173 V 2.842129 4.449051 174 V 2.868874 4.656511 175 V 2.891927 4.604314 176 V 2.926932 4.639996 177 V 2.974238 4.520293 178 V 3.134824 5.057153 179 V 4.000457 10.710726 180 V 4.173454 10.586938 181 V 4.180380 10.209349 182 V 4.268469 10.215610 183 V 4.300042 10.339297 184 V 4.429235 10.538585 185 V 4.431370 10.745198 186 V 4.564187 10.571490 187 V 4.566305 10.657645 188 V 4.718878 11.135407 189 V 4.982202 11.914289 Total kinetic energy from orbitals= 4.957985679640D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020031678 -0.000008178 -0.023115394 2 6 -0.013450535 -0.006338782 0.003684560 3 6 -0.013448390 0.006344192 0.003681297 4 1 -0.007804651 0.000000467 -0.001887752 5 1 0.006685123 0.005533536 0.005084652 6 1 0.006684155 -0.005532056 0.005086988 7 1 0.001972362 0.000001998 0.008353716 8 8 -0.002149818 -0.012197212 0.005536982 9 8 -0.002147213 0.012200151 0.005530657 10 6 0.001073291 0.001548721 -0.004352321 11 6 0.008718940 0.008354817 -0.000729081 12 6 0.008716468 -0.008356871 -0.000723332 13 6 0.001073516 -0.001552188 -0.004351511 14 6 -0.000527313 0.002991224 -0.006785708 15 6 -0.000527998 -0.002995566 -0.006784657 16 1 -0.000218174 -0.008753427 -0.001309990 17 1 -0.001648169 -0.000834382 0.002921129 18 1 -0.001648153 0.000836811 0.002920200 19 1 -0.000215779 0.008752665 -0.001315956 20 1 -0.000485391 0.000152289 0.007336952 21 1 -0.000485636 -0.000147371 0.007337489 22 1 -0.005099350 -0.001277315 -0.003059101 23 1 -0.005098963 0.001276477 -0.003059820 ------------------------------------------------------------------- Cartesian Forces: Max 0.023115394 RMS 0.006510374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014188449 RMS 0.002982129 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 0.00621 0.01207 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04522 0.04906 0.04912 Eigenvalues --- 0.04916 0.05036 0.05514 0.06867 0.07306 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08526 0.08780 0.09458 0.10152 0.10228 Eigenvalues --- 0.11378 0.11856 0.12319 0.16000 0.16000 Eigenvalues --- 0.16729 0.18436 0.20529 0.23540 0.24177 Eigenvalues --- 0.25529 0.25752 0.27097 0.27425 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33380 0.33380 0.33714 Eigenvalues --- 0.33804 0.35838 0.36012 0.36214 0.36214 Eigenvalues --- 0.38973 0.39092 0.50960 RFO step: Lambda=-7.61765519D-03 EMin= 3.63877846D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03102254 RMS(Int)= 0.00077415 Iteration 2 RMS(Cart)= 0.00073695 RMS(Int)= 0.00031044 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07816 -0.00342 0.00000 -0.00992 -0.00992 2.06824 R2 2.07662 -0.00399 0.00000 -0.01155 -0.01155 2.06507 R3 2.72172 -0.01419 0.00000 -0.03471 -0.03456 2.68717 R4 2.72172 -0.01419 0.00000 -0.03471 -0.03456 2.68716 R5 2.94540 -0.00414 0.00000 -0.01626 -0.01611 2.92929 R6 2.09026 -0.00680 0.00000 -0.02012 -0.02012 2.07014 R7 2.72882 -0.00613 0.00000 -0.01556 -0.01561 2.71321 R8 2.93529 -0.00287 0.00000 -0.01035 -0.01023 2.92506 R9 2.09026 -0.00680 0.00000 -0.02012 -0.02012 2.07014 R10 2.72883 -0.00613 0.00000 -0.01556 -0.01561 2.71321 R11 2.93529 -0.00287 0.00000 -0.01035 -0.01023 2.92506 R12 2.93760 0.00090 0.00000 0.00458 0.00457 2.94218 R13 2.86170 -0.00009 0.00000 -0.00163 -0.00176 2.85994 R14 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R15 2.92256 0.00294 0.00000 0.01419 0.01418 2.93674 R16 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R17 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R18 2.93760 0.00090 0.00000 0.00458 0.00458 2.94218 R19 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R20 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R21 2.86170 -0.00009 0.00000 -0.00163 -0.00176 2.85994 R22 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R23 2.53480 -0.00474 0.00000 -0.01000 -0.01032 2.52447 R24 2.03748 0.00583 0.00000 0.01578 0.01578 2.05325 R25 2.03748 0.00583 0.00000 0.01578 0.01578 2.05325 A1 2.02526 -0.00736 0.00000 -0.07074 -0.07072 1.95453 A2 1.91521 0.00085 0.00000 0.00916 0.00887 1.92408 A3 1.91521 0.00085 0.00000 0.00916 0.00887 1.92408 A4 1.87268 0.00099 0.00000 0.01702 0.01635 1.88902 A5 1.87267 0.00099 0.00000 0.01702 0.01634 1.88902 A6 1.85482 0.00470 0.00000 0.02656 0.02625 1.88108 A7 1.99398 -0.00026 0.00000 -0.02956 -0.03086 1.96312 A8 1.83206 -0.00146 0.00000 0.00230 0.00207 1.83413 A9 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A10 1.81315 0.00199 0.00000 0.04188 0.04265 1.85579 A11 1.95527 -0.00289 0.00000 -0.03934 -0.04077 1.91450 A12 1.94961 0.00284 0.00000 0.03568 0.03559 1.98520 A13 1.99398 -0.00026 0.00000 -0.02956 -0.03086 1.96312 A14 1.83206 -0.00146 0.00000 0.00230 0.00207 1.83413 A15 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A16 1.81315 0.00199 0.00000 0.04188 0.04265 1.85580 A17 1.95527 -0.00289 0.00000 -0.03934 -0.04077 1.91450 A18 1.94960 0.00284 0.00000 0.03568 0.03559 1.98518 A19 1.90043 -0.00080 0.00000 -0.01095 -0.01071 1.88972 A20 1.90043 -0.00080 0.00000 -0.01095 -0.01071 1.88972 A21 1.85010 0.00148 0.00000 0.00711 0.00700 1.85710 A22 1.90147 -0.00122 0.00000 0.00060 0.00066 1.90214 A23 1.92729 -0.00051 0.00000 -0.01253 -0.01259 1.91469 A24 1.87245 0.00145 0.00000 0.01383 0.01384 1.88629 A25 1.94968 -0.00169 0.00000 -0.01083 -0.01081 1.93888 A26 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A27 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A28 1.92602 -0.00037 0.00000 -0.01057 -0.01061 1.91541 A29 1.90657 0.00021 0.00000 0.00162 0.00168 1.90825 A30 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A31 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A32 1.85322 -0.00006 0.00000 0.00518 0.00514 1.85836 A33 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A34 1.93433 0.00067 0.00000 0.00217 0.00205 1.93639 A35 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A36 1.92602 -0.00037 0.00000 -0.01056 -0.01061 1.91542 A37 1.90657 0.00021 0.00000 0.00162 0.00167 1.90825 A38 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A39 1.85009 0.00148 0.00000 0.00711 0.00700 1.85710 A40 1.90149 -0.00122 0.00000 0.00060 0.00066 1.90215 A41 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91469 A42 1.87244 0.00145 0.00000 0.01383 0.01384 1.88628 A43 1.94968 -0.00169 0.00000 -0.01083 -0.01081 1.93888 A44 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A45 2.00110 -0.00009 0.00000 -0.00594 -0.00590 1.99519 A46 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A47 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A48 2.00109 -0.00009 0.00000 -0.00593 -0.00590 1.99519 A49 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A50 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 D1 1.64539 0.00379 0.00000 0.04678 0.04695 1.69234 D2 -2.42330 -0.00418 0.00000 -0.02400 -0.02441 -2.44771 D3 -0.42424 -0.00035 0.00000 0.01600 0.01584 -0.40840 D4 -1.64535 -0.00379 0.00000 -0.04678 -0.04695 -1.69230 D5 2.42334 0.00418 0.00000 0.02400 0.02441 2.44775 D6 0.42428 0.00035 0.00000 -0.01600 -0.01584 0.40844 D7 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D8 1.97461 0.00138 0.00000 0.03729 0.03707 2.01167 D9 -2.21168 0.00398 0.00000 0.07896 0.07861 -2.13307 D10 -1.97450 -0.00138 0.00000 -0.03730 -0.03708 -2.01158 D11 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D12 2.09695 0.00260 0.00000 0.04167 0.04154 2.13849 D13 2.21178 -0.00398 0.00000 -0.07898 -0.07863 2.13315 D14 -2.09685 -0.00260 0.00000 -0.04168 -0.04156 -2.13841 D15 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00003 D16 -0.25854 0.00073 0.00000 0.01389 0.01364 -0.24490 D17 -2.35754 0.00076 0.00000 0.02715 0.02790 -2.32965 D18 1.81473 0.00151 0.00000 0.02985 0.02995 1.84468 D19 -1.07175 -0.00099 0.00000 -0.01053 -0.01067 -1.08242 D20 0.93826 0.00087 0.00000 0.00946 0.00942 0.94768 D21 3.09681 0.00043 0.00000 0.00522 0.00511 3.10191 D22 1.16166 -0.00344 0.00000 -0.08269 -0.08215 1.07951 D23 -3.11151 -0.00158 0.00000 -0.06270 -0.06206 3.10961 D24 -0.95297 -0.00202 0.00000 -0.06694 -0.06638 -1.01934 D25 -3.09548 -0.00096 0.00000 -0.03234 -0.03256 -3.12804 D26 -1.08547 0.00090 0.00000 -0.01235 -0.01247 -1.09794 D27 1.07308 0.00046 0.00000 -0.01659 -0.01679 1.05629 D28 0.25845 -0.00073 0.00000 -0.01388 -0.01363 0.24482 D29 2.35745 -0.00076 0.00000 -0.02714 -0.02789 2.32957 D30 -1.81482 -0.00151 0.00000 -0.02984 -0.02994 -1.84475 D31 1.07169 0.00099 0.00000 0.01054 0.01069 1.08238 D32 -0.93833 -0.00087 0.00000 -0.00945 -0.00940 -0.94773 D33 -3.09687 -0.00043 0.00000 -0.00520 -0.00509 -3.10196 D34 -1.16172 0.00344 0.00000 0.08270 0.08217 -1.07956 D35 3.11144 0.00158 0.00000 0.06271 0.06208 -3.10967 D36 0.95290 0.00202 0.00000 0.06696 0.06639 1.01929 D37 3.09541 0.00096 0.00000 0.03235 0.03258 3.12799 D38 1.08540 -0.00090 0.00000 0.01236 0.01249 1.09788 D39 -1.07314 -0.00046 0.00000 0.01661 0.01680 -1.05634 D40 -1.07429 0.00017 0.00000 -0.00566 -0.00589 -1.08017 D41 1.06412 -0.00031 0.00000 -0.01720 -0.01730 1.04683 D42 3.09529 -0.00046 0.00000 -0.01604 -0.01618 3.07911 D43 0.95544 0.00017 0.00000 0.00505 0.00510 0.96054 D44 3.09384 -0.00030 0.00000 -0.00648 -0.00631 3.08754 D45 -1.15817 -0.00045 0.00000 -0.00532 -0.00519 -1.16337 D46 3.10877 0.00081 0.00000 0.01121 0.01109 3.11986 D47 -1.03600 0.00034 0.00000 -0.00032 -0.00032 -1.03633 D48 0.99517 0.00018 0.00000 0.00084 0.00079 0.99596 D49 0.98926 0.00083 0.00000 0.00827 0.00829 0.99756 D50 -2.15220 0.00089 0.00000 0.00605 0.00608 -2.14612 D51 -1.00626 -0.00104 0.00000 -0.00749 -0.00754 -1.01380 D52 2.13546 -0.00098 0.00000 -0.00971 -0.00976 2.12571 D53 3.12908 -0.00029 0.00000 -0.00529 -0.00537 3.12371 D54 -0.01238 -0.00023 0.00000 -0.00751 -0.00758 -0.01997 D55 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D56 2.13351 -0.00110 0.00000 -0.01919 -0.01918 2.11434 D57 -2.10274 -0.00001 0.00000 -0.00341 -0.00335 -2.10609 D58 -2.13345 0.00110 0.00000 0.01918 0.01917 -2.11428 D59 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D60 2.04697 0.00109 0.00000 0.01577 0.01582 2.06279 D61 2.10280 0.00001 0.00000 0.00340 0.00334 2.10614 D62 -2.04690 -0.00109 0.00000 -0.01578 -0.01583 -2.06273 D63 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D64 1.07425 -0.00017 0.00000 0.00567 0.00589 1.08014 D65 -0.95548 -0.00017 0.00000 -0.00505 -0.00510 -0.96057 D66 -3.10881 -0.00081 0.00000 -0.01121 -0.01108 -3.11989 D67 -1.06415 0.00031 0.00000 0.01720 0.01730 -1.04686 D68 -3.09388 0.00030 0.00000 0.00649 0.00631 -3.08757 D69 1.03597 -0.00034 0.00000 0.00032 0.00032 1.03629 D70 -3.09533 0.00046 0.00000 0.01604 0.01618 -3.07914 D71 1.15813 0.00045 0.00000 0.00532 0.00520 1.16333 D72 -0.99520 -0.00018 0.00000 -0.00084 -0.00079 -0.99599 D73 -0.98926 -0.00083 0.00000 -0.00827 -0.00829 -0.99755 D74 2.15221 -0.00089 0.00000 -0.00605 -0.00608 2.14613 D75 1.00626 0.00104 0.00000 0.00750 0.00754 1.01380 D76 -2.13546 0.00098 0.00000 0.00971 0.00976 -2.12570 D77 -3.12909 0.00029 0.00000 0.00530 0.00537 -3.12371 D78 0.01239 0.00023 0.00000 0.00751 0.00758 0.01997 D79 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D80 3.14146 -0.00007 0.00000 0.00241 0.00232 -3.13940 D81 -3.14145 0.00007 0.00000 -0.00242 -0.00233 3.13941 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.014188 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.170541 0.001800 NO RMS Displacement 0.031073 0.001200 NO Predicted change in Energy=-4.144110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301058 0.000347 0.299186 2 6 0 -0.397989 -0.775247 -0.768771 3 6 0 -0.397811 0.774869 -0.769246 4 1 0 -2.154003 0.000635 1.383726 5 1 0 -0.317196 -1.194406 -1.777648 6 1 0 -0.316965 1.193391 -1.778385 7 1 0 -3.360153 0.000402 0.029918 8 8 0 -1.694726 1.148899 -0.279809 9 8 0 -1.695013 -1.148677 -0.279168 10 6 0 0.770815 1.291071 0.104689 11 6 0 2.079812 0.776590 -0.563050 12 6 0 2.079627 -0.777464 -0.562531 13 6 0 0.770489 -1.291181 0.105520 14 6 0 0.669080 -0.667546 1.480734 15 6 0 0.669254 0.668348 1.480305 16 1 0 0.750216 2.383625 0.139787 17 1 0 2.153329 1.168711 -1.585821 18 1 0 2.153079 -1.170286 -1.585037 19 1 0 0.749608 -2.383706 0.141323 20 1 0 0.605410 -1.289667 2.369255 21 1 0 0.605744 1.291058 2.368425 22 1 0 2.943965 1.169340 -0.016989 23 1 0 2.943669 -1.170053 -0.016180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315976 0.000000 3 C 2.315984 1.550116 0.000000 4 H 1.094464 2.884236 2.884257 0.000000 5 H 3.110689 1.095471 2.213915 3.846592 0.000000 6 H 3.110671 2.213915 1.095471 3.846599 2.387797 7 H 1.092789 3.164483 3.164481 1.813172 3.735566 8 O 1.421987 2.371275 1.435770 2.072872 3.103577 9 O 1.421985 1.435768 2.371273 2.072874 2.036152 10 C 3.337694 2.529566 1.547874 3.443214 3.302205 11 C 4.531890 2.930873 2.486189 4.724112 3.332525 12 C 4.531880 2.486186 2.930898 4.724084 2.719395 13 C 3.337656 1.547874 2.529566 3.443146 2.176867 14 C 3.265556 2.492089 2.877712 2.902701 3.444906 15 C 3.265581 2.877727 2.492078 2.902748 3.880360 16 H 3.875009 3.481712 2.175408 3.957337 4.197407 17 H 4.975931 3.309950 2.707438 5.360571 3.424122 18 H 4.975944 2.707452 3.310013 5.360557 2.477890 19 H 3.874944 2.175406 3.481710 3.957222 2.496990 20 H 3.794322 3.334463 3.888310 3.201641 4.249363 21 H 3.794361 3.888327 3.334449 3.201723 4.921308 22 H 5.383007 3.938940 3.448037 5.414531 4.395723 23 H 5.382978 3.448034 3.938949 5.414472 3.706292 6 7 8 9 10 6 H 0.000000 7 H 3.735529 0.000000 8 O 2.036157 2.046614 0.000000 9 O 3.103538 2.046609 2.297576 0.000000 10 C 2.176872 4.328547 2.499389 3.489989 0.000000 11 C 2.719430 5.526962 3.803416 4.246946 1.556932 12 C 3.332599 5.526959 4.246945 3.803419 2.537125 13 C 3.302234 4.328523 3.489951 2.499398 2.582252 14 C 3.880364 4.334252 3.462162 2.986248 2.395836 15 C 3.444903 4.334270 2.986190 3.462236 1.513412 16 H 2.496981 4.752574 2.770983 4.316459 1.093312 17 H 2.477911 5.862939 4.063691 4.678393 2.187268 18 H 3.424248 5.862962 4.678445 4.063690 3.290001 19 H 4.197437 4.752528 4.316413 2.770971 3.675021 20 H 4.921307 4.781471 4.272560 3.510836 3.437416 21 H 4.249348 4.781501 3.510771 4.272650 2.269746 22 H 3.706313 6.411749 4.646175 5.192499 2.179954 23 H 4.395789 6.411728 5.192470 4.646180 3.285275 11 12 13 14 15 11 C 0.000000 12 C 1.554054 0.000000 13 C 2.537123 1.556932 0.000000 14 C 2.872760 2.485288 1.513412 0.000000 15 C 2.485295 2.872751 2.395837 1.335894 0.000000 16 H 2.200992 3.500437 3.675021 3.333821 2.178467 17 H 1.097827 2.200035 3.289978 3.870219 3.442960 18 H 2.200035 1.097827 2.187271 3.442957 3.870224 19 H 3.500437 2.200994 1.093312 2.178466 3.333821 20 H 3.878363 3.321300 2.269746 1.086535 2.151309 21 H 3.321310 3.878352 3.437417 2.151310 1.086535 22 H 1.095077 2.198805 3.285296 3.285183 2.768969 23 H 2.198803 1.095077 2.179952 2.768939 3.285141 16 17 18 19 20 16 H 0.000000 17 H 2.534258 0.000000 18 H 4.192055 2.338998 0.000000 19 H 4.767331 4.192032 2.534253 0.000000 20 H 4.299369 4.907373 4.248053 2.486241 0.000000 21 H 2.486242 4.248064 4.907374 4.299369 2.580725 22 H 2.512289 1.756798 2.925428 4.179043 4.148460 23 H 4.179017 2.925445 1.756799 2.512302 3.342464 21 22 23 21 H 0.000000 22 H 3.342498 0.000000 23 H 4.148409 2.339394 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 6 0 2.340881 -0.000002 0.301211 2 6 0 0.438881 0.775072 -0.769024 3 6 0 0.438878 -0.775044 -0.769058 4 1 0 2.192654 0.000003 1.385591 5 1 0 0.359131 1.193934 -1.778108 6 1 0 0.359172 -1.193862 -1.778164 7 1 0 3.400267 -0.000013 0.033089 8 8 0 1.735306 -1.148788 -0.278112 9 8 0 1.735332 1.148789 -0.278126 10 6 0 -0.730634 -1.291129 0.103760 11 6 0 -2.038966 -0.776988 -0.565542 12 6 0 -2.038957 0.777066 -0.565465 13 6 0 -0.730601 1.291122 0.103855 14 6 0 -0.630608 0.667891 1.479356 15 6 0 -0.630631 -0.668003 1.479307 16 1 0 -0.709949 -2.383671 0.139191 17 1 0 -2.111332 -1.169409 -1.588280 18 1 0 -2.111348 1.169589 -1.588162 19 1 0 -0.709882 2.383661 0.139369 20 1 0 -0.567970 1.290273 2.367767 21 1 0 -0.568011 -1.290453 2.367673 22 1 0 -2.903664 -1.169680 -0.020303 23 1 0 -2.903634 1.169713 -0.020161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391488 1.1592877 1.0568893 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 674.1791476275 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= 0.999996 0.000003 0.002850 -0.000001 Ang= 0.33 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.585297003 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 6 0.007183585 -0.000002767 -0.008445671 2 6 -0.005309437 -0.002354289 0.001642514 3 6 -0.005309113 0.002356739 0.001641824 4 1 -0.002029502 0.000000852 0.002518242 5 1 0.001167750 0.000409843 -0.000774785 6 1 0.001167997 -0.000410612 -0.000774550 7 1 -0.002185794 0.000000857 0.002047240 8 8 0.003029495 -0.005489468 0.001032617 9 8 0.003031216 0.005488968 0.001030318 10 6 0.000154813 0.000403781 0.000862107 11 6 0.000740930 0.001054592 -0.000603215 12 6 0.000740665 -0.001055074 -0.000602512 13 6 0.000154911 -0.000403455 0.000862426 14 6 -0.000023516 -0.003866692 -0.001267248 15 6 -0.000022132 0.003865880 -0.001270041 16 1 0.000082788 0.000378141 -0.000031017 17 1 -0.000554770 -0.000226208 0.000034703 18 1 -0.000554836 0.000226382 0.000034529 19 1 0.000082985 -0.000378214 -0.000030914 20 1 -0.000088024 0.001080387 0.000858070 21 1 -0.000088323 -0.001079820 0.000858791 22 1 -0.000685876 -0.000214632 0.000188393 23 1 -0.000685810 0.000214810 0.000188180 ------------------------------------------------------------------- Cartesian Forces: Max 0.008445671 RMS 0.002236803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004988772 RMS 0.000910359 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=-4.14D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2889D-01 Trust test= 1.07D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01309 0.01619 Eigenvalues --- 0.01864 0.01959 0.02894 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04574 0.04871 0.04894 Eigenvalues --- 0.04934 0.05013 0.05474 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08335 Eigenvalues --- 0.08371 0.08820 0.09279 0.09739 0.10089 Eigenvalues --- 0.11664 0.12082 0.12378 0.15461 0.16000 Eigenvalues --- 0.16858 0.18497 0.20645 0.23439 0.24216 Eigenvalues --- 0.25525 0.25744 0.27036 0.27412 0.28053 Eigenvalues --- 0.30104 0.32011 0.32905 0.32975 0.33014 Eigenvalues --- 0.33177 0.33195 0.33358 0.33380 0.33767 Eigenvalues --- 0.34311 0.34766 0.35895 0.36214 0.36247 Eigenvalues --- 0.38949 0.39004 0.51770 RFO step: Lambda=-4.97722259D-04 EMin= 3.65828049D-03 Quartic linear search produced a step of 0.17041. Iteration 1 RMS(Cart)= 0.00715550 RMS(Int)= 0.00008110 Iteration 2 RMS(Cart)= 0.00005000 RMS(Int)= 0.00006253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06824 0.00222 -0.00169 0.00878 0.00709 2.07533 R2 2.06507 0.00161 -0.00197 0.00682 0.00485 2.06993 R3 2.68717 -0.00399 -0.00589 -0.00925 -0.01509 2.67207 R4 2.68716 -0.00399 -0.00589 -0.00925 -0.01509 2.67207 R5 2.92929 0.00012 -0.00274 0.00525 0.00251 2.93180 R6 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07115 R7 2.71321 -0.00499 -0.00266 -0.01288 -0.01556 2.69765 R8 2.92506 -0.00010 -0.00174 0.00097 -0.00075 2.92431 R9 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07116 R10 2.71321 -0.00499 -0.00266 -0.01289 -0.01556 2.69765 R11 2.92506 -0.00010 -0.00174 0.00097 -0.00075 2.92431 R12 2.94218 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R13 2.85994 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R14 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 R15 2.93674 0.00115 0.00242 0.00264 0.00506 2.94180 R16 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R17 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R18 2.94218 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R19 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R20 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R21 2.85994 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R22 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 R23 2.52447 0.00254 -0.00176 0.00619 0.00438 2.52885 R24 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R25 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 A1 1.95453 -0.00241 -0.01205 -0.01931 -0.03134 1.92319 A2 1.92408 0.00047 0.00151 0.00386 0.00528 1.92935 A3 1.92408 0.00047 0.00151 0.00385 0.00527 1.92936 A4 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A5 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A6 1.88108 0.00030 0.00447 -0.00039 0.00400 1.88508 A7 1.96312 -0.00018 -0.00526 -0.00185 -0.00734 1.95578 A8 1.83413 -0.00067 0.00035 -0.00269 -0.00240 1.83173 A9 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A10 1.85579 0.00076 0.00727 0.00714 0.01455 1.87035 A11 1.91450 -0.00038 -0.00695 0.00026 -0.00697 1.90753 A12 1.98520 0.00010 0.00606 -0.00549 0.00057 1.98576 A13 1.96312 -0.00018 -0.00526 -0.00185 -0.00734 1.95578 A14 1.83413 -0.00067 0.00035 -0.00269 -0.00240 1.83173 A15 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A16 1.85580 0.00076 0.00727 0.00714 0.01455 1.87035 A17 1.91450 -0.00038 -0.00695 0.00025 -0.00697 1.90754 A18 1.98518 0.00010 0.00606 -0.00549 0.00057 1.98575 A19 1.88972 0.00056 -0.00183 0.00381 0.00204 1.89176 A20 1.88972 0.00056 -0.00183 0.00381 0.00204 1.89176 A21 1.85710 -0.00083 0.00119 -0.00779 -0.00662 1.85048 A22 1.90214 -0.00001 0.00011 -0.00131 -0.00118 1.90095 A23 1.91469 0.00034 -0.00215 0.00405 0.00188 1.91658 A24 1.88629 0.00027 0.00236 -0.00011 0.00224 1.88853 A25 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A26 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A27 1.90731 0.00017 -0.00184 0.00313 0.00129 1.90860 A28 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A29 1.90825 -0.00025 0.00029 -0.00362 -0.00333 1.90492 A30 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A31 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A32 1.85836 0.00031 0.00088 0.00497 0.00583 1.86419 A33 1.90731 0.00017 -0.00184 0.00313 0.00129 1.90860 A34 1.93639 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A35 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A36 1.91542 -0.00019 -0.00181 -0.00204 -0.00385 1.91156 A37 1.90825 -0.00025 0.00028 -0.00362 -0.00333 1.90492 A38 1.85836 0.00031 0.00088 0.00497 0.00583 1.86419 A39 1.85710 -0.00083 0.00119 -0.00779 -0.00662 1.85048 A40 1.90215 -0.00001 0.00011 -0.00132 -0.00119 1.90096 A41 1.91469 0.00034 -0.00215 0.00405 0.00189 1.91658 A42 1.88628 0.00027 0.00236 -0.00010 0.00224 1.88852 A43 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A44 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A45 1.99519 -0.00002 -0.00101 0.00279 0.00178 1.99698 A46 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A47 2.18077 -0.00140 -0.00413 -0.00864 -0.01277 2.16800 A48 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A49 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A50 2.18077 -0.00140 -0.00413 -0.00864 -0.01277 2.16800 D1 1.69234 0.00108 0.00800 0.01029 0.01835 1.71069 D2 -2.44771 -0.00119 -0.00416 -0.00705 -0.01132 -2.45904 D3 -0.40840 0.00005 0.00270 0.00357 0.00626 -0.40214 D4 -1.69230 -0.00108 -0.00800 -0.01030 -0.01836 -1.71066 D5 2.44775 0.00119 0.00416 0.00704 0.01131 2.45906 D6 0.40844 -0.00005 -0.00270 -0.00358 -0.00627 0.40217 D7 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00003 D8 2.01167 0.00043 0.00632 0.00599 0.01226 2.02393 D9 -2.13307 0.00035 0.01340 -0.00082 0.01251 -2.12056 D10 -2.01158 -0.00043 -0.00632 -0.00601 -0.01228 -2.02386 D11 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00003 D12 2.13849 -0.00008 0.00708 -0.00682 0.00024 2.13873 D13 2.13315 -0.00035 -0.01340 0.00080 -0.01253 2.12061 D14 -2.13841 0.00008 -0.00708 0.00680 -0.00026 -2.13867 D15 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D16 -0.24490 0.00013 0.00232 0.00219 0.00446 -0.24044 D17 -2.32965 0.00030 0.00475 0.00223 0.00714 -2.32251 D18 1.84468 0.00018 0.00510 0.00033 0.00544 1.85011 D19 -1.08242 -0.00007 -0.00182 0.00064 -0.00121 -1.08363 D20 0.94768 -0.00021 0.00161 -0.00426 -0.00266 0.94502 D21 3.10191 0.00000 0.00087 0.00091 0.00175 3.10366 D22 1.07951 -0.00031 -0.01400 0.00013 -0.01377 1.06573 D23 3.10961 -0.00044 -0.01058 -0.00477 -0.01523 3.09439 D24 -1.01934 -0.00024 -0.01131 0.00039 -0.01081 -1.03015 D25 -3.12804 0.00046 -0.00555 0.00581 0.00022 -3.12782 D26 -1.09794 0.00033 -0.00213 0.00091 -0.00123 -1.09917 D27 1.05629 0.00053 -0.00286 0.00607 0.00318 1.05947 D28 0.24482 -0.00013 -0.00232 -0.00217 -0.00444 0.24038 D29 2.32957 -0.00030 -0.00475 -0.00221 -0.00711 2.32245 D30 -1.84475 -0.00018 -0.00510 -0.00031 -0.00541 -1.85016 D31 1.08238 0.00007 0.00182 -0.00063 0.00123 1.08361 D32 -0.94773 0.00021 -0.00160 0.00427 0.00268 -0.94505 D33 -3.10196 0.00000 -0.00087 -0.00089 -0.00173 -3.10369 D34 -1.07956 0.00031 0.01400 -0.00011 0.01379 -1.06576 D35 -3.10967 0.00044 0.01058 0.00479 0.01525 -3.09442 D36 1.01929 0.00024 0.01131 -0.00038 0.01083 1.03013 D37 3.12799 -0.00046 0.00555 -0.00579 -0.00020 3.12779 D38 1.09788 -0.00033 0.00213 -0.00089 0.00125 1.09913 D39 -1.05634 -0.00053 0.00286 -0.00605 -0.00316 -1.05951 D40 -1.08017 0.00005 -0.00100 0.00020 -0.00084 -1.08101 D41 1.04683 0.00000 -0.00295 -0.00092 -0.00388 1.04294 D42 3.07911 0.00011 -0.00276 0.00183 -0.00095 3.07816 D43 0.96054 -0.00025 0.00087 -0.00539 -0.00452 0.95602 D44 3.08754 -0.00031 -0.00107 -0.00651 -0.00756 3.07998 D45 -1.16337 -0.00019 -0.00089 -0.00377 -0.00463 -1.16800 D46 3.11986 0.00004 0.00189 -0.00091 0.00095 3.12081 D47 -1.03633 -0.00001 -0.00005 -0.00203 -0.00209 -1.03842 D48 0.99596 0.00010 0.00013 0.00071 0.00084 0.99680 D49 0.99756 -0.00044 0.00141 -0.00414 -0.00272 0.99483 D50 -2.14612 -0.00042 0.00104 -0.00287 -0.00183 -2.14795 D51 -1.01380 0.00040 -0.00128 0.00580 0.00451 -1.00929 D52 2.12571 0.00042 -0.00166 0.00706 0.00540 2.13111 D53 3.12371 -0.00003 -0.00091 0.00188 0.00095 3.12466 D54 -0.01997 0.00000 -0.00129 0.00315 0.00184 -0.01812 D55 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D56 2.11434 -0.00015 -0.00327 -0.00143 -0.00470 2.10964 D57 -2.10609 0.00020 -0.00057 0.00313 0.00257 -2.10351 D58 -2.11428 0.00015 0.00327 0.00141 0.00468 -2.10960 D59 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D60 2.06279 0.00035 0.00270 0.00455 0.00726 2.07005 D61 2.10614 -0.00020 0.00057 -0.00315 -0.00259 2.10355 D62 -2.06273 -0.00035 -0.00270 -0.00457 -0.00728 -2.07001 D63 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D64 1.08014 -0.00005 0.00100 -0.00019 0.00085 1.08100 D65 -0.96057 0.00025 -0.00087 0.00541 0.00453 -0.95604 D66 -3.11989 -0.00004 -0.00189 0.00092 -0.00094 -3.12083 D67 -1.04686 0.00000 0.00295 0.00093 0.00389 -1.04297 D68 -3.08757 0.00031 0.00108 0.00653 0.00757 -3.08000 D69 1.03629 0.00001 0.00006 0.00204 0.00210 1.03839 D70 -3.07914 -0.00011 0.00276 -0.00182 0.00096 -3.07818 D71 1.16333 0.00019 0.00089 0.00378 0.00464 1.16797 D72 -0.99599 -0.00010 -0.00013 -0.00070 -0.00083 -0.99682 D73 -0.99755 0.00044 -0.00141 0.00413 0.00272 -0.99483 D74 2.14613 0.00042 -0.00104 0.00287 0.00183 2.14796 D75 1.01380 -0.00040 0.00129 -0.00580 -0.00451 1.00929 D76 -2.12570 -0.00042 0.00166 -0.00707 -0.00541 -2.13110 D77 -3.12371 0.00003 0.00092 -0.00188 -0.00095 -3.12466 D78 0.01997 0.00000 0.00129 -0.00315 -0.00184 0.01813 D79 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -3.13940 -0.00003 0.00040 -0.00135 -0.00096 -3.14036 D81 3.13941 0.00003 -0.00040 0.00135 0.00095 3.14036 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004989 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.028829 0.001800 NO RMS Displacement 0.007169 0.001200 NO Predicted change in Energy=-3.528748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292735 0.000351 0.289239 2 6 0 -0.396455 -0.775913 -0.765458 3 6 0 -0.396274 0.775529 -0.765941 4 1 0 -2.167118 0.000657 1.380248 5 1 0 -0.301957 -1.187842 -1.776704 6 1 0 -0.301709 1.186804 -1.777447 7 1 0 -3.357278 0.000405 0.031253 8 8 0 -1.687070 1.144113 -0.280299 9 8 0 -1.687353 -1.143892 -0.279631 10 6 0 0.770638 1.294256 0.108084 11 6 0 2.075272 0.777932 -0.566413 12 6 0 2.075087 -0.778801 -0.565900 13 6 0 0.770317 -1.294369 0.108915 14 6 0 0.669555 -0.668707 1.482106 15 6 0 0.669724 0.669502 1.481676 16 1 0 0.751140 2.386717 0.141735 17 1 0 2.138415 1.168671 -1.589778 18 1 0 2.138158 -1.170229 -1.589007 19 1 0 0.750547 -2.386802 0.143268 20 1 0 0.604753 -1.279782 2.378999 21 1 0 0.605074 1.281169 2.378176 22 1 0 2.939372 1.171271 -0.023840 23 1 0 2.939081 -1.171987 -0.023049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304528 0.000000 3 C 2.304532 1.551442 0.000000 4 H 1.098217 2.888315 2.888329 0.000000 5 H 3.105337 1.096008 2.210285 3.854569 0.000000 6 H 3.105326 2.210284 1.096008 3.854573 2.374646 7 H 1.095358 3.162893 3.162891 1.798963 3.743744 8 O 1.414000 2.363804 1.427535 2.072524 3.097705 9 O 1.413999 1.427534 2.363801 2.072527 2.040216 10 C 3.330354 2.531953 1.547476 3.452856 3.296012 11 C 4.518435 2.926344 2.479589 4.731968 3.313653 12 C 4.518430 2.479587 2.926360 4.731950 2.698833 13 C 3.330331 1.547476 2.531953 3.452812 2.171792 14 C 3.262780 2.489863 2.876721 2.916357 3.439939 15 C 3.262795 2.876730 2.489855 2.916387 3.874395 16 H 3.870616 3.484566 2.176318 3.967798 4.191287 17 H 4.952855 3.299467 2.694053 5.359378 3.397575 18 H 4.952866 2.694064 3.299509 5.359371 2.447387 19 H 3.870578 2.176318 3.484565 3.967726 2.496309 20 H 3.794901 3.338250 3.888059 3.212522 4.254461 21 H 3.794924 3.888070 3.338240 3.212572 4.917494 22 H 5.370662 3.933099 3.440038 5.423840 4.375404 23 H 5.370642 3.440036 3.933103 5.423800 3.685089 6 7 8 9 10 6 H 0.000000 7 H 3.743720 0.000000 8 O 2.040221 2.048103 0.000000 9 O 3.097677 2.048100 2.288005 0.000000 10 C 2.171797 4.326620 2.492732 3.483764 0.000000 11 C 2.698855 5.520358 3.790933 4.234737 1.556794 12 C 3.313700 5.520357 4.234736 3.790936 2.540356 13 C 3.296031 4.326605 3.483739 2.492741 2.588625 14 C 3.874398 4.332213 3.456309 2.980694 2.398204 15 C 3.439937 4.332224 2.980653 3.456359 1.512368 16 H 2.496306 4.752451 2.768943 4.311495 1.093152 17 H 2.447398 5.847669 4.043474 4.658427 2.183878 18 H 3.397656 5.847687 4.658462 4.043476 3.289972 19 H 4.191306 4.752423 4.311467 2.768939 3.681282 20 H 4.917495 4.780008 4.266097 3.512909 3.436604 21 H 4.254453 4.780025 3.512863 4.266155 2.276160 22 H 3.685103 6.404823 4.633624 5.179961 2.176221 23 H 4.375446 6.404809 5.179939 4.633629 3.286594 11 12 13 14 15 11 C 0.000000 12 C 1.556733 0.000000 13 C 2.540355 1.556794 0.000000 14 C 2.874932 2.486356 1.512368 0.000000 15 C 2.486361 2.874925 2.398204 1.338209 0.000000 16 H 2.200679 3.503439 3.681282 3.337494 2.179655 17 H 1.097243 2.201133 3.289957 3.869106 3.440939 18 H 2.201133 1.097243 2.183881 3.440938 3.869109 19 H 3.503439 2.200680 1.093152 2.179656 3.337494 20 H 3.882275 3.329458 2.276160 1.087211 2.146885 21 H 3.329465 3.882267 3.436604 2.146885 1.087211 22 H 1.093512 2.200818 3.286609 3.287166 2.769414 23 H 2.200817 1.093512 2.176218 2.769391 3.287136 16 17 18 19 20 16 H 0.000000 17 H 2.531069 0.000000 18 H 4.191796 2.338901 0.000000 19 H 4.773519 4.191780 2.531065 0.000000 20 H 4.297672 4.908995 4.255396 2.499048 0.000000 21 H 2.499048 4.255403 4.908996 4.297673 2.560951 22 H 2.508602 1.758892 2.928193 4.180761 4.151113 23 H 4.180743 2.928205 1.758892 2.508609 3.351200 21 22 23 21 H 0.000000 22 H 3.351225 0.000000 23 H 4.151078 2.343258 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 6 0 2.333979 -0.000001 0.291969 2 6 0 0.439023 0.775731 -0.765495 3 6 0 0.439021 -0.775711 -0.765518 4 1 0 2.206902 0.000002 1.382809 5 1 0 0.345831 1.187348 -1.776988 6 1 0 0.345857 -1.187297 -1.777027 7 1 0 3.398866 -0.000008 0.035408 8 8 0 1.729209 -1.144002 -0.278040 9 8 0 1.729227 1.144003 -0.278050 10 6 0 -0.729000 -1.294315 0.107099 11 6 0 -2.032790 -0.778342 -0.569296 12 6 0 -2.032784 0.778392 -0.569245 13 6 0 -0.728979 1.294310 0.107162 14 6 0 -0.629982 0.669068 1.480672 15 6 0 -0.629996 -0.669141 1.480640 16 1 0 -0.709420 -2.386763 0.141101 17 1 0 -2.094518 -1.169392 -1.592629 18 1 0 -2.094532 1.169509 -1.592551 19 1 0 -0.709380 2.386757 0.141217 20 1 0 -0.566451 1.280416 2.377470 21 1 0 -0.566475 -1.280534 2.377407 22 1 0 -2.897569 -1.171619 -0.027764 23 1 0 -2.897549 1.171639 -0.027668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388786 1.1640879 1.0613321 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 675.1171773454 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 0.000005 -0.000021 -0.000001 Ang= 0.00 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.585671803 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 6 -0.000163087 -0.000000009 -0.000792328 2 6 -0.001301102 -0.001200869 0.000422959 3 6 -0.001300952 0.001201612 0.000422772 4 1 -0.000115655 0.000000135 0.000784577 5 1 -0.000086962 -0.000147746 -0.000558788 6 1 -0.000086780 0.000147562 -0.000558707 7 1 -0.000716608 0.000000132 -0.000115609 8 8 0.001055564 -0.000973904 -0.000151989 9 8 0.001056069 0.000973198 -0.000151732 10 6 0.000283019 -0.000616116 0.000752291 11 6 -0.000021379 -0.000301318 -0.000039039 12 6 -0.000021268 0.000301292 -0.000039049 13 6 0.000283156 0.000616453 0.000751891 14 6 0.000138000 -0.001017515 -0.000234477 15 6 0.000138490 0.001017313 -0.000235143 16 1 -0.000008189 0.000468361 0.000033921 17 1 0.000016981 -0.000060217 -0.000162685 18 1 0.000016870 0.000060087 -0.000162716 19 1 -0.000008179 -0.000468332 0.000034214 20 1 -0.000025148 0.000407919 -0.000169557 21 1 -0.000025220 -0.000407998 -0.000169296 22 1 0.000446146 -0.000082776 0.000169338 23 1 0.000446234 0.000082737 0.000169152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301102 RMS 0.000526287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000802612 RMS 0.000250519 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= -3.75D-04 DEPred=-3.53D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.54D-02 DXNew= 8.4853D-01 2.5608D-01 Trust test= 1.06D+00 RLast= 8.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01266 0.01620 Eigenvalues --- 0.01843 0.01963 0.02912 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05486 0.06542 0.06946 Eigenvalues --- 0.07469 0.07569 0.07740 0.07809 0.08291 Eigenvalues --- 0.08389 0.08813 0.09081 0.09850 0.10130 Eigenvalues --- 0.11741 0.12148 0.12370 0.14943 0.16000 Eigenvalues --- 0.16847 0.18518 0.20477 0.23425 0.24224 Eigenvalues --- 0.25535 0.25595 0.27281 0.27635 0.28067 Eigenvalues --- 0.30093 0.32525 0.32905 0.33014 0.33075 Eigenvalues --- 0.33179 0.33195 0.33353 0.33380 0.33766 Eigenvalues --- 0.34047 0.35473 0.35888 0.36214 0.36461 Eigenvalues --- 0.37858 0.39015 0.51520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.13747120D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08113 -0.08113 Iteration 1 RMS(Cart)= 0.00559415 RMS(Int)= 0.00002303 Iteration 2 RMS(Cart)= 0.00002718 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07533 0.00077 0.00058 0.00219 0.00276 2.07809 R2 2.06993 0.00072 0.00039 0.00206 0.00245 2.07238 R3 2.67207 -0.00007 -0.00122 -0.00034 -0.00156 2.67052 R4 2.67207 -0.00007 -0.00122 -0.00033 -0.00156 2.67051 R5 2.93180 0.00064 0.00020 0.00274 0.00294 2.93474 R6 2.07115 0.00056 0.00008 0.00156 0.00164 2.07280 R7 2.69765 -0.00075 -0.00126 -0.00196 -0.00322 2.69442 R8 2.92431 0.00080 -0.00006 0.00317 0.00311 2.92741 R9 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R10 2.69765 -0.00075 -0.00126 -0.00196 -0.00322 2.69443 R11 2.92431 0.00080 -0.00006 0.00317 0.00311 2.92741 R12 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R13 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R14 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 R15 2.94180 -0.00027 0.00041 -0.00136 -0.00095 2.94085 R16 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R17 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R18 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R19 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R20 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R21 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R22 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 R23 2.52885 0.00034 0.00036 0.00043 0.00078 2.52963 R24 2.05453 -0.00037 0.00010 -0.00092 -0.00081 2.05372 R25 2.05453 -0.00037 0.00010 -0.00092 -0.00081 2.05372 A1 1.92319 -0.00014 -0.00254 -0.00144 -0.00399 1.91920 A2 1.92935 0.00011 0.00043 0.00013 0.00056 1.92991 A3 1.92936 0.00011 0.00043 0.00013 0.00056 1.92992 A4 1.89798 0.00025 0.00073 0.00116 0.00188 1.89987 A5 1.89798 0.00025 0.00073 0.00116 0.00189 1.89986 A6 1.88508 -0.00059 0.00032 -0.00108 -0.00078 1.88430 A7 1.95578 0.00006 -0.00060 -0.00076 -0.00135 1.95443 A8 1.83173 -0.00025 -0.00019 -0.00076 -0.00096 1.83077 A9 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A10 1.87035 -0.00009 0.00118 -0.00090 0.00028 1.87063 A11 1.90753 0.00001 -0.00057 0.00030 -0.00027 1.90726 A12 1.98576 0.00042 0.00005 0.00308 0.00314 1.98890 A13 1.95578 0.00006 -0.00060 -0.00076 -0.00135 1.95443 A14 1.83173 -0.00025 -0.00019 -0.00076 -0.00097 1.83077 A15 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A16 1.87035 -0.00009 0.00118 -0.00090 0.00028 1.87063 A17 1.90754 0.00001 -0.00057 0.00030 -0.00027 1.90726 A18 1.98575 0.00042 0.00005 0.00309 0.00314 1.98889 A19 1.89176 0.00060 0.00017 0.00422 0.00436 1.89612 A20 1.89176 0.00060 0.00017 0.00422 0.00436 1.89611 A21 1.85048 0.00010 -0.00054 0.00116 0.00062 1.85110 A22 1.90095 0.00009 -0.00010 0.00039 0.00030 1.90125 A23 1.91658 -0.00009 0.00015 -0.00037 -0.00021 1.91636 A24 1.88853 -0.00016 0.00018 -0.00048 -0.00030 1.88823 A25 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A26 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A27 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A28 1.91156 0.00001 -0.00031 0.00051 0.00020 1.91176 A29 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A30 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A31 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A32 1.86419 0.00004 0.00047 0.00045 0.00092 1.86510 A33 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A34 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A35 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A36 1.91156 0.00001 -0.00031 0.00051 0.00020 1.91176 A37 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A38 1.86419 0.00004 0.00047 0.00045 0.00092 1.86510 A39 1.85048 0.00010 -0.00054 0.00116 0.00062 1.85110 A40 1.90096 0.00009 -0.00010 0.00039 0.00030 1.90126 A41 1.91658 -0.00009 0.00015 -0.00037 -0.00021 1.91636 A42 1.88852 -0.00016 0.00018 -0.00048 -0.00030 1.88822 A43 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A44 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A45 1.99698 0.00007 0.00014 0.00007 0.00022 1.99719 A46 2.11821 0.00021 0.00089 0.00176 0.00265 2.12086 A47 2.16800 -0.00029 -0.00104 -0.00183 -0.00286 2.16513 A48 1.99698 0.00007 0.00014 0.00007 0.00022 1.99719 A49 2.11821 0.00021 0.00089 0.00176 0.00265 2.12086 A50 2.16800 -0.00029 -0.00104 -0.00183 -0.00286 2.16513 D1 1.71069 0.00009 0.00149 0.01212 0.01361 1.72429 D2 -2.45904 0.00016 -0.00092 0.01116 0.01024 -2.44880 D3 -0.40214 0.00027 0.00051 0.01257 0.01308 -0.38907 D4 -1.71066 -0.00009 -0.00149 -0.01213 -0.01362 -1.72428 D5 2.45906 -0.00016 0.00092 -0.01117 -0.01025 2.44882 D6 0.40217 -0.00027 -0.00051 -0.01258 -0.01309 0.38908 D7 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D8 2.02393 -0.00022 0.00099 -0.00190 -0.00090 2.02302 D9 -2.12056 0.00005 0.00101 0.00080 0.00181 -2.11875 D10 -2.02386 0.00022 -0.00100 0.00188 0.00088 -2.02298 D11 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D12 2.13873 0.00027 0.00002 0.00268 0.00270 2.14143 D13 2.12061 -0.00005 -0.00102 -0.00081 -0.00183 2.11878 D14 -2.13867 -0.00027 -0.00002 -0.00270 -0.00272 -2.14140 D15 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D16 -0.24044 0.00007 0.00036 0.00713 0.00750 -0.23294 D17 -2.32251 0.00016 0.00058 0.00881 0.00940 -2.31311 D18 1.85011 -0.00005 0.00044 0.00714 0.00758 1.85770 D19 -1.08363 0.00004 -0.00010 0.00008 -0.00002 -1.08366 D20 0.94502 -0.00005 -0.00022 0.00032 0.00010 0.94512 D21 3.10366 -0.00004 0.00014 -0.00015 -0.00001 3.10365 D22 1.06573 0.00002 -0.00112 -0.00131 -0.00243 1.06331 D23 3.09439 -0.00006 -0.00124 -0.00107 -0.00231 3.09208 D24 -1.03015 -0.00005 -0.00088 -0.00154 -0.00241 -1.03257 D25 -3.12782 0.00019 0.00002 -0.00023 -0.00020 -3.12802 D26 -1.09917 0.00010 -0.00010 0.00001 -0.00008 -1.09925 D27 1.05947 0.00012 0.00026 -0.00045 -0.00019 1.05929 D28 0.24038 -0.00007 -0.00036 -0.00711 -0.00748 0.23291 D29 2.32245 -0.00016 -0.00058 -0.00880 -0.00938 2.31307 D30 -1.85016 0.00005 -0.00044 -0.00712 -0.00757 -1.85773 D31 1.08361 -0.00004 0.00010 -0.00007 0.00003 1.08364 D32 -0.94505 0.00005 0.00022 -0.00031 -0.00009 -0.94514 D33 -3.10369 0.00004 -0.00014 0.00016 0.00002 -3.10367 D34 -1.06576 -0.00002 0.00112 0.00132 0.00244 -1.06333 D35 -3.09442 0.00006 0.00124 0.00108 0.00232 -3.09210 D36 1.03013 0.00005 0.00088 0.00155 0.00242 1.03255 D37 3.12779 -0.00019 -0.00002 0.00024 0.00021 3.12800 D38 1.09913 -0.00010 0.00010 0.00000 0.00009 1.09923 D39 -1.05951 -0.00012 -0.00026 0.00046 0.00020 -1.05931 D40 -1.08101 -0.00010 -0.00007 -0.00055 -0.00061 -1.08163 D41 1.04294 -0.00010 -0.00031 -0.00143 -0.00175 1.04120 D42 3.07816 0.00004 -0.00008 0.00058 0.00050 3.07866 D43 0.95602 -0.00002 -0.00037 0.00027 -0.00010 0.95592 D44 3.07998 -0.00002 -0.00061 -0.00061 -0.00123 3.07875 D45 -1.16800 0.00012 -0.00038 0.00139 0.00102 -1.16698 D46 3.12081 -0.00008 0.00008 -0.00069 -0.00061 3.12020 D47 -1.03842 -0.00008 -0.00017 -0.00157 -0.00174 -1.04016 D48 0.99680 0.00006 0.00007 0.00043 0.00050 0.99730 D49 0.99483 0.00008 -0.00022 0.00094 0.00071 0.99554 D50 -2.14795 0.00007 -0.00015 0.00213 0.00198 -2.14597 D51 -1.00929 0.00000 0.00037 -0.00038 -0.00002 -1.00931 D52 2.13111 -0.00002 0.00044 0.00081 0.00125 2.13236 D53 3.12466 0.00003 0.00008 0.00049 0.00056 3.12522 D54 -0.01812 0.00002 0.00015 0.00168 0.00183 -0.01629 D55 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D56 2.10964 0.00002 -0.00038 -0.00001 -0.00039 2.10925 D57 -2.10351 -0.00009 0.00021 -0.00132 -0.00111 -2.10462 D58 -2.10960 -0.00002 0.00038 0.00000 0.00038 -2.10923 D59 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D60 2.07005 -0.00011 0.00059 -0.00131 -0.00072 2.06933 D61 2.10355 0.00009 -0.00021 0.00130 0.00109 2.10464 D62 -2.07001 0.00011 -0.00059 0.00130 0.00071 -2.06930 D63 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D64 1.08100 0.00010 0.00007 0.00055 0.00062 1.08162 D65 -0.95604 0.00002 0.00037 -0.00026 0.00011 -0.95594 D66 -3.12083 0.00008 -0.00008 0.00070 0.00062 -3.12021 D67 -1.04297 0.00010 0.00032 0.00144 0.00175 -1.04121 D68 -3.08000 0.00002 0.00061 0.00062 0.00124 -3.07876 D69 1.03839 0.00008 0.00017 0.00158 0.00175 1.04015 D70 -3.07818 -0.00004 0.00008 -0.00057 -0.00049 -3.07867 D71 1.16797 -0.00012 0.00038 -0.00138 -0.00101 1.16696 D72 -0.99682 -0.00006 -0.00007 -0.00042 -0.00049 -0.99731 D73 -0.99483 -0.00008 0.00022 -0.00094 -0.00071 -0.99554 D74 2.14796 -0.00007 0.00015 -0.00213 -0.00198 2.14598 D75 1.00929 0.00000 -0.00037 0.00038 0.00002 1.00931 D76 -2.13110 0.00002 -0.00044 -0.00081 -0.00125 -2.13236 D77 -3.12466 -0.00003 -0.00008 -0.00049 -0.00056 -3.12522 D78 0.01813 -0.00002 -0.00015 -0.00168 -0.00183 0.01630 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -3.14036 0.00001 -0.00008 -0.00124 -0.00131 3.14152 D81 3.14036 -0.00001 0.00008 0.00123 0.00131 -3.14152 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.044262 0.001800 NO RMS Displacement 0.005594 0.001200 NO Predicted change in Energy=-2.971523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300703 0.000355 0.284328 2 6 0 -0.397951 -0.776692 -0.761509 3 6 0 -0.397768 0.776305 -0.761997 4 1 0 -2.190541 0.000674 1.378476 5 1 0 -0.304154 -1.187576 -1.774186 6 1 0 -0.303892 1.186528 -1.774935 7 1 0 -3.363790 0.000401 0.015071 8 8 0 -1.687394 1.143122 -0.276923 9 8 0 -1.687674 -1.142899 -0.276233 10 6 0 0.773029 1.294360 0.110140 11 6 0 2.076791 0.777683 -0.567753 12 6 0 2.076606 -0.778550 -0.567247 13 6 0 0.772713 -1.294474 0.110970 14 6 0 0.675505 -0.668916 1.483396 15 6 0 0.675670 0.669707 1.482967 16 1 0 0.754142 2.387445 0.144286 17 1 0 2.137195 1.167401 -1.591810 18 1 0 2.136929 -1.168949 -1.591048 19 1 0 0.753559 -2.387532 0.145816 20 1 0 0.611705 -1.277174 2.381753 21 1 0 0.612020 1.278556 2.380934 22 1 0 2.943736 1.169305 -0.027520 23 1 0 2.943449 -1.170025 -0.026747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306088 0.000000 3 C 2.306091 1.552997 0.000000 4 H 1.099680 2.897794 2.897803 0.000000 5 H 3.104009 1.096877 2.211361 3.861305 0.000000 6 H 3.104001 2.211360 1.096877 3.861307 2.374105 7 H 1.096656 3.162776 3.162775 1.798719 3.738195 8 O 1.413176 2.362874 1.425829 2.073328 3.096337 9 O 1.413175 1.425828 2.362873 2.073330 2.039605 10 C 3.339553 2.533816 1.549120 3.473477 3.297122 11 C 4.526890 2.928818 2.482172 4.754122 3.314607 12 C 4.526887 2.482171 2.928827 4.754110 2.700374 13 C 3.339539 1.549120 2.533816 3.473449 2.173680 14 C 3.277728 2.490687 2.877910 2.945094 3.441014 15 C 3.277737 2.877916 2.490682 2.945113 3.875384 16 H 3.879418 3.487054 2.178077 3.986359 4.193006 17 H 4.957502 3.300888 2.695845 5.377094 3.396964 18 H 4.957508 2.695852 3.300913 5.377089 2.448014 19 H 3.879395 2.178077 3.487053 3.986314 2.499011 20 H 3.809645 3.339159 3.888313 3.239142 4.256601 21 H 3.809659 3.888320 3.339153 3.239174 4.917947 22 H 5.382177 3.936053 3.443770 5.450075 4.376587 23 H 5.382164 3.443768 3.936055 5.450049 3.687923 6 7 8 9 10 6 H 0.000000 7 H 3.738180 0.000000 8 O 2.039608 2.049725 0.000000 9 O 3.096319 2.049722 2.286021 0.000000 10 C 2.173683 4.335509 2.495270 3.484907 0.000000 11 C 2.700388 5.526642 3.793049 4.236132 1.557656 12 C 3.314636 5.526641 4.236131 3.793052 2.540693 13 C 3.297134 4.335499 3.484890 2.495276 2.588834 14 C 3.875386 4.349698 3.459118 2.984220 2.397873 15 C 3.441013 4.349704 2.984193 3.459150 1.511398 16 H 2.499009 4.761516 2.772518 4.313077 1.093781 17 H 2.448021 5.848486 4.044379 4.658095 2.184880 18 H 3.397013 5.848496 4.658117 4.044380 3.289705 19 H 4.193017 4.761500 4.313059 2.772517 3.682116 20 H 4.917947 4.799786 4.267581 3.517110 3.434973 21 H 4.256596 4.799797 3.517080 4.267619 2.276549 22 H 3.687932 6.415062 4.637915 5.182480 2.178659 23 H 4.376612 6.415054 5.182466 4.637918 3.286740 11 12 13 14 15 11 C 0.000000 12 C 1.556233 0.000000 13 C 2.540693 1.557656 0.000000 14 C 2.874624 2.486008 1.511398 0.000000 15 C 2.486011 2.874620 2.397873 1.338623 0.000000 16 H 2.201757 3.504099 3.682116 3.337775 2.179185 17 H 1.097370 2.200029 3.289696 3.868525 3.440640 18 H 2.200029 1.097370 2.184882 3.440640 3.868527 19 H 3.504099 2.201757 1.093781 2.179186 3.337775 20 H 3.881817 3.330339 2.276549 1.086782 2.145286 21 H 3.330343 3.881812 3.434973 2.145286 1.086782 22 H 1.093989 2.199399 3.286750 3.287369 2.770431 23 H 2.199398 1.093989 2.178658 2.770417 3.287350 16 17 18 19 20 16 H 0.000000 17 H 2.532858 0.000000 18 H 4.191828 2.336351 0.000000 19 H 4.774977 4.191818 2.532855 0.000000 20 H 4.296042 4.908388 4.256897 2.500486 0.000000 21 H 2.500485 4.256901 4.908388 4.296043 2.555730 22 H 2.511514 1.759975 2.926258 4.180670 4.150690 23 H 4.180659 2.926266 1.759976 2.511517 3.354010 21 22 23 21 H 0.000000 22 H 3.354026 0.000000 23 H 4.150667 2.339330 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 6 0 2.342214 -0.000001 0.287863 2 6 0 0.441578 0.776505 -0.762215 3 6 0 0.441576 -0.776492 -0.762231 4 1 0 2.229748 0.000000 1.381776 5 1 0 0.349865 1.187070 -1.775212 6 1 0 0.349881 -1.187035 -1.775238 7 1 0 3.405865 -0.000006 0.020844 8 8 0 1.730221 -1.143011 -0.274330 9 8 0 1.730234 1.143010 -0.274336 10 6 0 -0.730994 -1.294418 0.107598 11 6 0 -2.033386 -0.778100 -0.573197 12 6 0 -2.033383 0.778133 -0.573164 13 6 0 -0.730980 1.294416 0.107640 14 6 0 -0.636590 0.669287 1.480457 15 6 0 -0.636599 -0.669335 1.480436 16 1 0 -0.712053 -2.387490 0.142116 17 1 0 -2.091588 -1.168137 -1.597259 18 1 0 -2.091596 1.168214 -1.597209 19 1 0 -0.712027 2.387486 0.142192 20 1 0 -0.574752 1.277827 2.378762 21 1 0 -0.574768 -1.277904 2.378721 22 1 0 -2.901421 -1.169658 -0.034671 23 1 0 -2.901407 1.169672 -0.034610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401407 1.1612305 1.0588951 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 674.8142354080 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 0.000003 0.000641 -0.000001 Ang= 0.07 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.585701403 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 6 -0.000248998 0.000000235 0.000249159 2 6 -0.000250137 -0.000267628 -0.000232571 3 6 -0.000250227 0.000267663 -0.000232429 4 1 0.000110541 -0.000000071 0.000057924 5 1 -0.000013577 -0.000032930 -0.000067300 6 1 -0.000013499 0.000033037 -0.000067202 7 1 0.000051325 0.000000004 -0.000259060 8 8 0.000525064 0.000180636 0.000150821 9 8 0.000525252 -0.000180920 0.000151503 10 6 0.000094035 0.000005411 0.000336164 11 6 -0.000246321 -0.000130829 -0.000055659 12 6 -0.000246276 0.000130819 -0.000055553 13 6 0.000094056 -0.000005294 0.000336136 14 6 -0.000123798 -0.000150421 -0.000075088 15 6 -0.000123638 0.000150370 -0.000075144 16 1 0.000004914 0.000091390 -0.000028799 17 1 0.000035021 0.000047350 -0.000022245 18 1 0.000034928 -0.000047404 -0.000022232 19 1 0.000004945 -0.000091406 -0.000028705 20 1 0.000001691 0.000024820 -0.000073653 21 1 0.000001707 -0.000024852 -0.000073630 22 1 0.000016475 0.000070488 0.000043812 23 1 0.000016517 -0.000070468 0.000043750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525252 RMS 0.000161763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384723 RMS 0.000086515 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= -2.96D-05 DEPred=-2.97D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 8.4853D-01 1.2223D-01 Trust test= 9.96D-01 RLast= 4.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01051 0.01164 0.01621 Eigenvalues --- 0.01840 0.01966 0.03032 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04606 0.04831 0.04887 Eigenvalues --- 0.04944 0.05003 0.05535 0.06534 0.06854 Eigenvalues --- 0.07466 0.07565 0.07737 0.07817 0.08203 Eigenvalues --- 0.08376 0.08838 0.09661 0.10131 0.10208 Eigenvalues --- 0.11743 0.12147 0.12392 0.15067 0.16000 Eigenvalues --- 0.16865 0.18519 0.21667 0.23567 0.24233 Eigenvalues --- 0.25344 0.25536 0.27276 0.28069 0.28766 Eigenvalues --- 0.29802 0.32441 0.32905 0.33014 0.33071 Eigenvalues --- 0.33193 0.33195 0.33343 0.33380 0.33704 Eigenvalues --- 0.33878 0.34851 0.35907 0.36214 0.36233 Eigenvalues --- 0.37160 0.39042 0.51347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.87975912D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98757 0.03234 -0.01990 Iteration 1 RMS(Cart)= 0.00122245 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07809 0.00007 0.00011 0.00042 0.00052 2.07862 R2 2.07238 0.00001 0.00007 0.00025 0.00032 2.07270 R3 2.67052 0.00021 -0.00028 0.00042 0.00014 2.67065 R4 2.67051 0.00021 -0.00028 0.00042 0.00014 2.67065 R5 2.93474 0.00025 0.00001 0.00175 0.00177 2.93651 R6 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R7 2.69442 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 R8 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R9 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R10 2.69443 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 R11 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R12 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R13 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R14 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R15 2.94085 0.00008 0.00011 -0.00031 -0.00020 2.94065 R16 2.07373 0.00004 -0.00002 0.00014 0.00012 2.07384 R17 2.06734 0.00006 -0.00007 0.00031 0.00024 2.06757 R18 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R19 2.07373 0.00004 -0.00002 0.00014 0.00012 2.07384 R20 2.06734 0.00006 -0.00007 0.00031 0.00024 2.06757 R21 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R22 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R23 2.52963 0.00014 0.00008 0.00020 0.00028 2.52991 R24 2.05372 -0.00008 0.00004 -0.00029 -0.00025 2.05347 R25 2.05372 -0.00008 0.00004 -0.00029 -0.00025 2.05347 A1 1.91920 0.00018 -0.00057 0.00139 0.00081 1.92002 A2 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A3 1.92992 -0.00005 0.00010 -0.00015 -0.00005 1.92987 A4 1.89987 -0.00008 0.00015 -0.00082 -0.00067 1.89920 A5 1.89986 -0.00008 0.00015 -0.00082 -0.00067 1.89920 A6 1.88430 0.00009 0.00009 0.00051 0.00059 1.88489 A7 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A8 1.83077 0.00008 -0.00004 0.00006 0.00002 1.83078 A9 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A10 1.87063 0.00007 0.00029 0.00065 0.00094 1.87157 A11 1.90726 0.00009 -0.00014 0.00090 0.00076 1.90802 A12 1.98890 -0.00023 -0.00003 -0.00201 -0.00204 1.98686 A13 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A14 1.83077 0.00008 -0.00004 0.00006 0.00002 1.83078 A15 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A16 1.87063 0.00007 0.00029 0.00065 0.00094 1.87157 A17 1.90726 0.00009 -0.00014 0.00090 0.00076 1.90802 A18 1.98889 -0.00023 -0.00003 -0.00201 -0.00204 1.98685 A19 1.89612 -0.00011 -0.00001 0.00090 0.00089 1.89700 A20 1.89611 -0.00011 -0.00001 0.00091 0.00089 1.89700 A21 1.85110 -0.00006 -0.00014 -0.00009 -0.00023 1.85087 A22 1.90125 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A23 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A24 1.88823 0.00005 0.00005 0.00069 0.00074 1.88896 A25 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A26 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A27 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A28 1.91176 0.00000 -0.00008 0.00021 0.00013 1.91190 A29 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A30 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A31 1.93682 0.00000 0.00005 -0.00009 -0.00004 1.93678 A32 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A33 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A34 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A35 1.93682 0.00000 0.00005 -0.00009 -0.00004 1.93678 A36 1.91176 0.00000 -0.00008 0.00021 0.00013 1.91190 A37 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A38 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A39 1.85110 -0.00006 -0.00014 -0.00009 -0.00023 1.85087 A40 1.90126 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A41 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A42 1.88822 0.00005 0.00005 0.00069 0.00074 1.88896 A43 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A44 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A45 1.99719 0.00003 0.00003 0.00020 0.00023 1.99743 A46 2.12086 -0.00003 0.00019 0.00003 0.00022 2.12108 A47 2.16513 0.00001 -0.00022 -0.00023 -0.00045 2.16468 A48 1.99719 0.00003 0.00003 0.00020 0.00023 1.99743 A49 2.12086 -0.00003 0.00019 0.00003 0.00022 2.12108 A50 2.16513 0.00001 -0.00022 -0.00023 -0.00045 2.16468 D1 1.72429 0.00001 0.00020 0.00540 0.00560 1.72989 D2 -2.44880 0.00015 -0.00035 0.00650 0.00614 -2.44265 D3 -0.38907 0.00005 -0.00004 0.00535 0.00532 -0.38375 D4 -1.72428 -0.00001 -0.00020 -0.00541 -0.00560 -1.72988 D5 2.44882 -0.00015 0.00035 -0.00650 -0.00615 2.44267 D6 0.38908 -0.00005 0.00004 -0.00536 -0.00532 0.38376 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 2.02302 0.00012 0.00026 0.00110 0.00135 2.02438 D9 -2.11875 -0.00010 0.00023 -0.00139 -0.00116 -2.11991 D10 -2.02298 -0.00012 -0.00026 -0.00111 -0.00137 -2.02435 D11 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.14143 -0.00023 -0.00003 -0.00249 -0.00252 2.13891 D13 2.11878 0.00010 -0.00023 0.00138 0.00115 2.11993 D14 -2.14140 0.00023 0.00003 0.00248 0.00251 -2.13889 D15 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D16 -0.23294 0.00004 0.00000 0.00318 0.00318 -0.22976 D17 -2.31311 -0.00001 0.00003 0.00215 0.00218 -2.31093 D18 1.85770 -0.00004 0.00001 0.00182 0.00184 1.85953 D19 -1.08366 0.00001 -0.00002 0.00009 0.00007 -1.08359 D20 0.94512 0.00001 -0.00005 0.00045 0.00040 0.94552 D21 3.10365 0.00000 0.00004 0.00021 0.00024 3.10390 D22 1.06331 0.00004 -0.00024 0.00128 0.00104 1.06434 D23 3.09208 0.00004 -0.00027 0.00164 0.00137 3.09345 D24 -1.03257 0.00003 -0.00019 0.00140 0.00121 -1.03135 D25 -3.12802 0.00005 0.00001 0.00143 0.00144 -3.12659 D26 -1.09925 0.00005 -0.00002 0.00179 0.00177 -1.09748 D27 1.05929 0.00004 0.00007 0.00155 0.00162 1.06090 D28 0.23291 -0.00004 0.00000 -0.00317 -0.00317 0.22974 D29 2.31307 0.00001 -0.00002 -0.00214 -0.00217 2.31090 D30 -1.85773 0.00004 -0.00001 -0.00181 -0.00183 -1.85956 D31 1.08364 -0.00001 0.00002 -0.00009 -0.00006 1.08358 D32 -0.94514 -0.00001 0.00005 -0.00045 -0.00039 -0.94553 D33 -3.10367 0.00000 -0.00003 -0.00020 -0.00024 -3.10391 D34 -1.06333 -0.00004 0.00024 -0.00127 -0.00103 -1.06436 D35 -3.09210 -0.00004 0.00027 -0.00163 -0.00136 -3.09346 D36 1.03255 -0.00003 0.00019 -0.00139 -0.00121 1.03134 D37 3.12800 -0.00005 -0.00001 -0.00142 -0.00143 3.12657 D38 1.09923 -0.00005 0.00002 -0.00179 -0.00176 1.09747 D39 -1.05931 -0.00004 -0.00007 -0.00154 -0.00161 -1.06091 D40 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D41 1.04120 0.00004 -0.00006 0.00034 0.00029 1.04149 D42 3.07866 0.00000 -0.00003 -0.00003 -0.00005 3.07860 D43 0.95592 -0.00009 -0.00009 -0.00084 -0.00093 0.95499 D44 3.07875 -0.00003 -0.00014 -0.00030 -0.00043 3.07831 D45 -1.16698 -0.00008 -0.00010 -0.00067 -0.00077 -1.16775 D46 3.12020 -0.00002 0.00003 -0.00003 0.00000 3.12020 D47 -1.04016 0.00004 -0.00002 0.00052 0.00050 -1.03966 D48 0.99730 0.00000 0.00001 0.00015 0.00016 0.99745 D49 0.99554 0.00003 -0.00006 0.00076 0.00070 0.99624 D50 -2.14597 -0.00001 -0.00006 0.00075 0.00069 -2.14528 D51 -1.00931 0.00010 0.00009 0.00092 0.00101 -1.00829 D52 2.13236 0.00006 0.00009 0.00091 0.00100 2.13336 D53 3.12522 0.00001 0.00001 0.00026 0.00028 3.12550 D54 -0.01629 -0.00002 0.00001 0.00025 0.00027 -0.01603 D55 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D56 2.10925 0.00004 -0.00009 0.00054 0.00045 2.10970 D57 -2.10462 0.00005 0.00006 0.00030 0.00037 -2.10425 D58 -2.10923 -0.00004 0.00009 -0.00055 -0.00046 -2.10969 D59 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D60 2.06933 0.00001 0.00015 -0.00024 -0.00009 2.06924 D61 2.10464 -0.00005 -0.00007 -0.00031 -0.00038 2.10427 D62 -2.06930 -0.00001 -0.00015 0.00023 0.00008 -2.06922 D63 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D64 1.08162 0.00002 0.00001 0.00020 0.00021 1.08183 D65 -0.95594 0.00009 0.00009 0.00085 0.00093 -0.95500 D66 -3.12021 0.00002 -0.00003 0.00003 0.00000 -3.12021 D67 -1.04121 -0.00004 0.00006 -0.00034 -0.00028 -1.04149 D68 -3.07876 0.00003 0.00014 0.00031 0.00044 -3.07832 D69 1.04015 -0.00004 0.00002 -0.00051 -0.00049 1.03966 D70 -3.07867 0.00000 0.00003 0.00003 0.00006 -3.07861 D71 1.16696 0.00008 0.00010 0.00068 0.00078 1.16774 D72 -0.99731 0.00000 -0.00001 -0.00014 -0.00015 -0.99746 D73 -0.99554 -0.00003 0.00006 -0.00076 -0.00070 -0.99624 D74 2.14598 0.00001 0.00006 -0.00075 -0.00069 2.14529 D75 1.00931 -0.00010 -0.00009 -0.00092 -0.00101 1.00829 D76 -2.13236 -0.00006 -0.00009 -0.00091 -0.00101 -2.13336 D77 -3.12522 -0.00001 -0.00001 -0.00026 -0.00028 -3.12550 D78 0.01630 0.00002 -0.00001 -0.00025 -0.00027 0.01603 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14152 0.00003 0.00000 0.00001 0.00001 3.14153 D81 -3.14152 -0.00003 0.00000 -0.00001 -0.00001 -3.14153 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.001223 0.001200 NO Predicted change in Energy=-4.820399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299871 0.000358 0.285391 2 6 0 -0.397729 -0.777162 -0.761637 3 6 0 -0.397546 0.776771 -0.762129 4 1 0 -2.192896 0.000684 1.380133 5 1 0 -0.305174 -1.188597 -1.774409 6 1 0 -0.304904 1.187542 -1.775162 7 1 0 -3.362103 0.000401 0.012104 8 8 0 -1.685248 1.143426 -0.273990 9 8 0 -1.685526 -1.143203 -0.273285 10 6 0 0.773453 1.294608 0.110044 11 6 0 2.076768 0.777631 -0.568123 12 6 0 2.076583 -0.778496 -0.567620 13 6 0 0.773140 -1.294723 0.110873 14 6 0 0.674604 -0.668991 1.482747 15 6 0 0.674768 0.669778 1.482318 16 1 0 0.754817 2.387872 0.144075 17 1 0 2.137325 1.167589 -1.592146 18 1 0 2.137055 -1.169130 -1.591389 19 1 0 0.754239 -2.387961 0.145604 20 1 0 0.609913 -1.276769 2.381204 21 1 0 0.610224 1.278147 2.380385 22 1 0 2.943787 1.169255 -0.027759 23 1 0 2.943503 -1.169977 -0.026995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306284 0.000000 3 C 2.306286 1.553933 0.000000 4 H 1.099956 2.900836 2.900841 0.000000 5 H 3.104063 1.097065 2.212671 3.863809 0.000000 6 H 3.104058 2.212671 1.097065 3.863811 2.376139 7 H 1.096824 3.160821 3.160820 1.799596 3.734991 8 O 1.413248 2.363083 1.425094 2.073569 3.097450 9 O 1.413248 1.425094 2.363082 2.073570 2.039805 10 C 3.339333 2.534507 1.549218 3.476578 3.298621 11 C 4.526324 2.928817 2.481908 4.757035 3.315845 12 C 4.526321 2.481908 2.928822 4.757028 2.701349 13 C 3.339324 1.549219 2.534507 3.476560 2.174468 14 C 3.275544 2.489752 2.877360 2.946448 3.440788 15 C 3.275550 2.877364 2.489748 2.946460 3.875580 16 H 3.879602 3.487996 2.178254 3.989426 4.194674 17 H 4.957447 3.301258 2.695781 5.380235 3.398622 18 H 4.957450 2.695785 3.301273 5.380231 2.449154 19 H 3.879587 2.178254 3.487996 3.989398 2.499456 20 H 3.806616 3.338023 3.887485 3.238791 4.256087 21 H 3.806625 3.887489 3.338019 3.238812 4.917834 22 H 5.381480 3.936095 3.443522 5.452819 4.377899 23 H 5.381472 3.443521 3.936096 5.452803 3.688862 6 7 8 9 10 6 H 0.000000 7 H 3.734981 0.000000 8 O 2.039807 2.049438 0.000000 9 O 3.097438 2.049436 2.286629 0.000000 10 C 2.174470 4.334441 2.493101 3.483739 0.000000 11 C 2.701358 5.524678 3.791186 4.234547 1.557500 12 C 3.315863 5.524677 4.234546 3.791188 2.540696 13 C 3.298628 4.334435 3.483728 2.493105 2.589331 14 C 3.875581 4.348089 3.455414 2.979721 2.397875 15 C 3.440787 4.348093 2.979704 3.455434 1.511056 16 H 2.499454 4.760931 2.770802 4.312534 1.093952 17 H 2.449159 5.846337 4.043537 4.657611 2.184887 18 H 3.398653 5.846343 4.657624 4.043537 3.290029 19 H 4.194681 4.760921 4.312523 2.770802 3.682791 20 H 4.917835 4.797989 4.263234 3.511864 3.434660 21 H 4.256083 4.797996 3.511844 4.263258 2.276262 22 H 3.688868 6.413427 4.635652 5.180567 2.178314 23 H 4.377915 6.413422 5.180558 4.635654 3.286651 11 12 13 14 15 11 C 0.000000 12 C 1.556127 0.000000 13 C 2.540696 1.557500 0.000000 14 C 2.874865 2.486271 1.511056 0.000000 15 C 2.486272 2.874862 2.397875 1.338769 0.000000 16 H 2.201740 3.504206 3.682791 3.338096 2.179255 17 H 1.097431 2.200133 3.290023 3.868791 3.440817 18 H 2.200134 1.097431 2.184888 3.440816 3.868792 19 H 3.504207 2.201740 1.093952 2.179255 3.338097 20 H 3.882107 3.330910 2.276262 1.086648 2.145051 21 H 3.330912 3.882103 3.434660 2.145051 1.086648 22 H 1.094113 2.199370 3.286657 3.287851 2.770967 23 H 2.199369 1.094113 2.178313 2.770959 3.287839 16 17 18 19 20 16 H 0.000000 17 H 2.532762 0.000000 18 H 4.192217 2.336719 0.000000 19 H 4.775833 4.192211 2.532760 0.000000 20 H 4.295967 4.908704 4.257375 2.500697 0.000000 21 H 2.500696 4.257378 4.908704 4.295967 2.554916 22 H 2.511204 1.760025 2.926397 4.180665 4.151277 23 H 4.180658 2.926402 1.760025 2.511206 3.355066 21 22 23 21 H 0.000000 22 H 3.355076 0.000000 23 H 4.151263 2.339232 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 6 0 2.342090 -0.000001 0.285849 2 6 0 0.440873 0.776971 -0.763264 3 6 0 0.440872 -0.776962 -0.763274 4 1 0 2.234055 0.000000 1.380486 5 1 0 0.349251 1.188081 -1.776252 6 1 0 0.349261 -1.188058 -1.776269 7 1 0 3.404586 -0.000004 0.013592 8 8 0 1.728144 -1.143314 -0.273773 9 8 0 1.728153 1.143314 -0.273777 10 6 0 -0.730910 -1.294666 0.107924 11 6 0 -2.033628 -0.778053 -0.571666 12 6 0 -2.033626 0.778074 -0.571645 13 6 0 -0.730902 1.294665 0.107951 14 6 0 -0.633623 0.669369 1.480114 15 6 0 -0.633628 -0.669400 1.480100 16 1 0 -0.712179 -2.387918 0.142312 17 1 0 -2.093147 -1.168335 -1.595626 18 1 0 -2.093151 1.168384 -1.595594 19 1 0 -0.712163 2.387915 0.142361 20 1 0 -0.569874 1.277433 2.378444 21 1 0 -0.569884 -1.277483 2.378418 22 1 0 -2.901124 -1.169611 -0.032021 23 1 0 -2.901116 1.169620 -0.031982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401102 1.1622243 1.0594496 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 674.9046035627 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 0.000002 -0.000421 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.585707379 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 6 -0.000415568 0.000000198 0.000188409 2 6 0.000022997 0.000051434 -0.000161824 3 6 0.000022894 -0.000051459 -0.000161623 4 1 0.000072251 -0.000000106 -0.000136148 5 1 -0.000003156 0.000042128 0.000021306 6 1 -0.000003125 -0.000042021 0.000021406 7 1 0.000082132 0.000000022 -0.000076974 8 8 0.000124216 0.000127676 0.000139471 9 8 0.000124352 -0.000127785 0.000139920 10 6 0.000075656 0.000024566 -0.000001705 11 6 -0.000055889 -0.000033842 0.000040770 12 6 -0.000055898 0.000033841 0.000040872 13 6 0.000075686 -0.000024638 -0.000001699 14 6 -0.000021068 0.000093777 0.000004636 15 6 -0.000021010 -0.000093803 0.000004738 16 1 -0.000004453 -0.000021862 -0.000016631 17 1 0.000009823 0.000025061 0.000013924 18 1 0.000009776 -0.000025071 0.000013922 19 1 -0.000004436 0.000021866 -0.000016629 20 1 -0.000012018 -0.000043822 -0.000011661 21 1 -0.000011999 0.000043839 -0.000011673 22 1 -0.000005598 0.000021909 -0.000016376 23 1 -0.000005568 -0.000021910 -0.000016431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415568 RMS 0.000081890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131823 RMS 0.000031887 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= -5.98D-06 DEPred=-4.82D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 8.4853D-01 5.3216D-02 Trust test= 1.24D+00 RLast= 1.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00728 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02956 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04614 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05471 0.06535 0.06668 Eigenvalues --- 0.07455 0.07566 0.07740 0.07893 0.08383 Eigenvalues --- 0.08468 0.08780 0.09216 0.10140 0.10370 Eigenvalues --- 0.11745 0.12150 0.12553 0.15301 0.16000 Eigenvalues --- 0.16852 0.18523 0.21772 0.23882 0.24230 Eigenvalues --- 0.25536 0.25931 0.27233 0.28070 0.28842 Eigenvalues --- 0.29991 0.32674 0.32905 0.33014 0.33070 Eigenvalues --- 0.33195 0.33196 0.33359 0.33380 0.33795 Eigenvalues --- 0.34443 0.35571 0.35919 0.36214 0.37145 Eigenvalues --- 0.39052 0.39395 0.52178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.10473388D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37833 -0.33637 -0.06611 0.02416 Iteration 1 RMS(Cart)= 0.00118081 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07862 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R2 2.07270 -0.00006 0.00011 -0.00014 -0.00003 2.07266 R3 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R4 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R5 2.93651 -0.00006 0.00073 -0.00054 0.00019 2.93670 R6 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R7 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R8 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R9 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R10 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R11 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R12 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R13 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R14 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R15 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94047 R16 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R17 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R18 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R19 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R20 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R21 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R22 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R23 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R24 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R25 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 A1 1.92002 0.00009 0.00090 0.00018 0.00108 1.92109 A2 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A3 1.92987 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A4 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A5 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A6 1.88489 -0.00005 0.00009 0.00010 0.00018 1.88507 A7 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A8 1.83078 0.00003 0.00002 0.00016 0.00018 1.83096 A9 1.91152 0.00000 -0.00014 0.00007 -0.00007 1.91144 A10 1.87157 0.00002 0.00002 0.00056 0.00058 1.87215 A11 1.90802 0.00003 0.00045 0.00003 0.00048 1.90850 A12 1.98686 -0.00006 -0.00065 -0.00044 -0.00110 1.98576 A13 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A14 1.83078 0.00003 0.00002 0.00016 0.00018 1.83096 A15 1.91152 0.00000 -0.00014 0.00007 -0.00008 1.91144 A16 1.87157 0.00002 0.00002 0.00056 0.00058 1.87215 A17 1.90802 0.00003 0.00044 0.00003 0.00048 1.90850 A18 1.98685 -0.00006 -0.00065 -0.00044 -0.00110 1.98576 A19 1.89700 0.00001 0.00047 0.00058 0.00104 1.89804 A20 1.89700 0.00001 0.00047 0.00058 0.00104 1.89804 A21 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A22 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A23 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A24 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A25 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A26 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A27 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A28 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A29 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A30 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A31 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A32 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A33 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A34 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A35 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A36 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A37 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A38 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A39 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A40 1.90042 -0.00003 -0.00027 -0.00030 -0.00058 1.89985 A41 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A42 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A43 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A44 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A45 1.99743 0.00000 0.00005 -0.00005 0.00000 1.99743 A46 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A47 2.16468 0.00004 0.00002 0.00014 0.00016 2.16485 A48 1.99743 0.00000 0.00005 -0.00005 0.00000 1.99743 A49 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A50 2.16468 0.00004 0.00002 0.00014 0.00016 2.16485 D1 1.72989 -0.00003 0.00224 0.00255 0.00480 1.73469 D2 -2.44265 0.00007 0.00303 0.00271 0.00574 -2.43692 D3 -0.38375 0.00007 0.00241 0.00356 0.00597 -0.37778 D4 -1.72988 0.00003 -0.00225 -0.00256 -0.00480 -1.73468 D5 2.44267 -0.00007 -0.00303 -0.00271 -0.00574 2.43692 D6 0.38376 -0.00007 -0.00241 -0.00356 -0.00597 0.37779 D7 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D8 2.02438 0.00003 0.00018 0.00056 0.00074 2.02511 D9 -2.11991 -0.00002 -0.00067 0.00016 -0.00050 -2.12041 D10 -2.02435 -0.00003 -0.00018 -0.00057 -0.00075 -2.02510 D11 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D12 2.13891 -0.00005 -0.00085 -0.00040 -0.00125 2.13766 D13 2.11993 0.00002 0.00066 -0.00017 0.00049 2.12042 D14 -2.13889 0.00005 0.00084 0.00039 0.00124 -2.13765 D15 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22976 0.00003 0.00141 0.00207 0.00349 -0.22628 D17 -2.31093 0.00003 0.00105 0.00217 0.00321 -2.30771 D18 1.85953 0.00002 0.00088 0.00201 0.00290 1.86243 D19 -1.08359 0.00001 0.00005 0.00012 0.00018 -1.08341 D20 0.94552 0.00002 0.00022 0.00022 0.00044 0.94596 D21 3.10390 0.00001 0.00005 0.00012 0.00017 3.10407 D22 1.06434 0.00000 0.00062 -0.00029 0.00034 1.06468 D23 3.09345 0.00001 0.00079 -0.00019 0.00060 3.09405 D24 -1.03135 0.00000 0.00062 -0.00029 0.00033 -1.03102 D25 -3.12659 0.00001 0.00053 0.00016 0.00069 -3.12590 D26 -1.09748 0.00002 0.00070 0.00026 0.00095 -1.09653 D27 1.06090 0.00000 0.00053 0.00016 0.00068 1.06158 D28 0.22974 -0.00003 -0.00140 -0.00207 -0.00347 0.22627 D29 2.31090 -0.00003 -0.00104 -0.00216 -0.00320 2.30770 D30 -1.85956 -0.00002 -0.00088 -0.00201 -0.00289 -1.86244 D31 1.08358 -0.00001 -0.00005 -0.00012 -0.00017 1.08341 D32 -0.94553 -0.00002 -0.00022 -0.00022 -0.00044 -0.94596 D33 -3.10391 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D34 -1.06436 0.00000 -0.00062 0.00029 -0.00033 -1.06469 D35 -3.09346 -0.00001 -0.00079 0.00019 -0.00059 -3.09406 D36 1.03134 0.00000 -0.00062 0.00029 -0.00032 1.03102 D37 3.12657 -0.00001 -0.00053 -0.00015 -0.00068 3.12589 D38 1.09747 -0.00002 -0.00069 -0.00025 -0.00094 1.09652 D39 -1.06091 0.00000 -0.00052 -0.00015 -0.00068 -1.06159 D40 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D41 1.04149 0.00002 0.00013 0.00022 0.00035 1.04183 D42 3.07860 0.00000 0.00002 -0.00011 -0.00008 3.07852 D43 0.95499 -0.00001 -0.00025 -0.00003 -0.00027 0.95472 D44 3.07831 0.00000 -0.00003 0.00002 -0.00002 3.07830 D45 -1.16775 -0.00002 -0.00014 -0.00031 -0.00045 -1.16820 D46 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D47 -1.03966 0.00002 0.00017 0.00027 0.00044 -1.03923 D48 0.99745 -0.00001 0.00006 -0.00005 0.00001 0.99746 D49 0.99624 0.00002 0.00036 0.00017 0.00053 0.99678 D50 -2.14528 0.00002 0.00039 0.00073 0.00111 -2.14417 D51 -1.00829 0.00000 0.00027 0.00007 0.00034 -1.00795 D52 2.13336 0.00000 0.00030 0.00062 0.00092 2.13429 D53 3.12550 0.00000 0.00011 -0.00009 0.00001 3.12551 D54 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01544 D55 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D56 2.10970 0.00000 0.00027 -0.00021 0.00005 2.10976 D57 -2.10425 0.00000 0.00003 -0.00007 -0.00004 -2.10429 D58 -2.10969 0.00000 -0.00027 0.00021 -0.00006 -2.10975 D59 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.06924 0.00000 -0.00024 0.00014 -0.00010 2.06914 D61 2.10427 0.00000 -0.00003 0.00007 0.00003 2.10430 D62 -2.06922 0.00000 0.00023 -0.00014 0.00009 -2.06913 D63 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D64 1.08183 -0.00001 0.00009 -0.00017 -0.00008 1.08175 D65 -0.95500 0.00001 0.00025 0.00003 0.00028 -0.95472 D66 -3.12021 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D67 -1.04149 -0.00002 -0.00013 -0.00021 -0.00034 -1.04183 D68 -3.07832 0.00000 0.00004 -0.00001 0.00002 -3.07830 D69 1.03966 -0.00002 -0.00016 -0.00027 -0.00043 1.03922 D70 -3.07861 0.00000 -0.00002 0.00011 0.00009 -3.07852 D71 1.16774 0.00002 0.00014 0.00031 0.00045 1.16819 D72 -0.99746 0.00001 -0.00006 0.00005 0.00000 -0.99747 D73 -0.99624 -0.00002 -0.00036 -0.00017 -0.00053 -0.99678 D74 2.14529 -0.00002 -0.00039 -0.00073 -0.00112 2.14417 D75 1.00829 0.00000 -0.00027 -0.00007 -0.00034 1.00795 D76 -2.13336 0.00000 -0.00030 -0.00062 -0.00092 -2.13428 D77 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D78 0.01603 0.00000 -0.00013 -0.00046 -0.00059 0.01544 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14093 D81 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14093 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 0.008111 0.001800 NO RMS Displacement 0.001180 0.001200 YES Predicted change in Energy=-1.416057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301031 0.000361 0.285614 2 6 0 -0.397622 -0.777214 -0.761125 3 6 0 -0.397437 0.776820 -0.761619 4 1 0 -2.197189 0.000693 1.380529 5 1 0 -0.306134 -1.188572 -1.774041 6 1 0 -0.305858 1.187511 -1.774798 7 1 0 -3.362166 0.000400 0.008165 8 8 0 -1.684075 1.143686 -0.271238 9 8 0 -1.684349 -1.143463 -0.270519 10 6 0 0.774159 1.294584 0.109982 11 6 0 2.077124 0.777582 -0.568425 12 6 0 2.076938 -0.778446 -0.567926 13 6 0 0.773848 -1.294701 0.110810 14 6 0 0.674981 -0.669006 1.482565 15 6 0 0.675142 0.669791 1.482137 16 1 0 0.755538 2.387887 0.143811 17 1 0 2.137477 1.167784 -1.592384 18 1 0 2.137201 -1.169319 -1.591633 19 1 0 0.754966 -2.387977 0.145338 20 1 0 0.609539 -1.276918 2.380849 21 1 0 0.609846 1.278292 2.380031 22 1 0 2.944282 1.169371 -0.028323 23 1 0 2.944002 -1.170094 -0.027569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307218 0.000000 3 C 2.307219 1.554034 0.000000 4 H 1.099828 2.903491 2.903494 0.000000 5 H 3.104087 1.097080 2.212713 3.865456 0.000000 6 H 3.104085 2.212713 1.097080 3.865457 2.376083 7 H 1.096806 3.159907 3.159907 1.800154 3.732190 8 O 1.413476 2.363220 1.424956 2.073175 3.097832 9 O 1.413476 1.424956 2.363220 2.073175 2.040120 10 C 3.341056 2.534609 1.549324 3.480998 3.298884 11 C 4.527880 2.928974 2.482091 4.761483 3.316503 12 C 4.527879 2.482091 2.928976 4.761480 2.702213 13 C 3.341051 1.549324 2.534609 3.480990 2.174923 14 C 3.276796 2.489243 2.876953 2.950977 3.440643 15 C 3.276799 2.876955 2.489242 2.950983 3.875450 16 H 3.881109 3.488058 2.178231 3.993339 4.194802 17 H 4.958841 3.301626 2.696073 5.384202 3.399507 18 H 4.958842 2.696074 3.301632 5.384200 2.450211 19 H 3.881102 2.178231 3.488058 3.993327 2.499705 20 H 3.806950 3.337076 3.886765 3.242013 4.255511 21 H 3.806954 3.886767 3.337074 3.242022 4.917393 22 H 5.383164 3.936307 3.443677 5.457600 4.378657 23 H 5.383161 3.443676 3.936308 5.457593 3.689701 6 7 8 9 10 6 H 0.000000 7 H 3.732185 0.000000 8 O 2.040121 2.049673 0.000000 9 O 3.097827 2.049672 2.287149 0.000000 10 C 2.174924 4.335257 2.492190 3.483261 0.000000 11 C 2.702217 5.524702 3.790642 4.234128 1.557320 12 C 3.316511 5.524702 4.234127 3.790642 2.540521 13 C 3.298888 4.335255 3.483257 2.492191 2.589285 14 C 3.875451 4.349772 3.453523 2.977390 2.397813 15 C 3.440642 4.349774 2.977382 3.453533 1.510954 16 H 2.499704 4.761720 2.769839 4.312209 1.093985 17 H 2.450213 5.845563 4.043545 4.657847 2.184665 18 H 3.399520 5.845565 4.657852 4.043545 3.290015 19 H 4.194805 4.761716 4.312204 2.769840 3.682781 20 H 4.917393 4.799543 4.260698 3.508487 3.434611 21 H 4.255509 4.799546 3.508478 4.260709 2.276046 22 H 3.689703 6.413978 4.634798 5.179970 2.178128 23 H 4.378664 6.413975 5.179966 4.634799 3.286606 11 12 13 14 15 11 C 0.000000 12 C 1.556028 0.000000 13 C 2.540521 1.557320 0.000000 14 C 2.874924 2.486358 1.510954 0.000000 15 C 2.486358 2.874922 2.397813 1.338797 0.000000 16 H 2.201578 3.504044 3.682781 3.338165 2.179320 17 H 1.097447 2.200225 3.290013 3.868850 3.440799 18 H 2.200225 1.097447 2.184666 3.440799 3.868851 19 H 3.504044 2.201578 1.093985 2.179320 3.338165 20 H 3.882395 3.331217 2.276046 1.086624 2.145148 21 H 3.331217 3.882394 3.434611 2.145148 1.086624 22 H 1.094154 2.199420 3.286608 3.288183 2.771294 23 H 2.199420 1.094154 2.178128 2.771290 3.288178 16 17 18 19 20 16 H 0.000000 17 H 2.532346 0.000000 18 H 4.192192 2.337104 0.000000 19 H 4.775864 4.192189 2.532345 0.000000 20 H 4.296096 4.908944 4.257457 2.500622 0.000000 21 H 2.500622 4.257458 4.908944 4.296097 2.555210 22 H 2.510978 1.759893 2.926566 4.180669 4.152043 23 H 4.180666 2.926568 1.759893 2.510978 3.355831 21 22 23 21 H 0.000000 22 H 3.355835 0.000000 23 H 4.152038 2.339466 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 6 0 2.343780 0.000000 0.283861 2 6 0 0.440519 0.777019 -0.763561 3 6 0 0.440519 -0.777015 -0.763566 4 1 0 2.239685 0.000000 1.378752 5 1 0 0.349217 1.188047 -1.776628 6 1 0 0.349221 -1.188037 -1.776636 7 1 0 3.404978 -0.000002 0.006656 8 8 0 1.727086 -1.143575 -0.272772 9 8 0 1.727090 1.143575 -0.272774 10 6 0 -0.731216 -1.294643 0.107929 11 6 0 -2.034086 -0.778009 -0.570941 12 6 0 -2.034085 0.778019 -0.570932 13 6 0 -0.731213 1.294642 0.107941 14 6 0 -0.632587 0.669392 1.479916 15 6 0 -0.632590 -0.669405 1.479910 16 1 0 -0.712475 -2.387933 0.142107 17 1 0 -2.094157 -1.168541 -1.594791 18 1 0 -2.094159 1.168563 -1.594777 19 1 0 -0.712468 2.387931 0.142128 20 1 0 -0.567424 1.277594 2.378022 21 1 0 -0.567429 -1.277616 2.378011 22 1 0 -2.901323 -1.169731 -0.030916 23 1 0 -2.901319 1.169735 -0.030899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404778 1.1623219 1.0593413 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 674.9082339598 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 0.000002 -0.000217 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.585709212 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 6 0.000021719 0.000000056 -0.000000187 2 6 0.000043659 0.000162846 -0.000034090 3 6 0.000043596 -0.000162837 -0.000033901 4 1 -0.000026065 -0.000000043 -0.000056885 5 1 0.000001933 0.000024380 0.000025041 6 1 0.000001941 -0.000024331 0.000025092 7 1 0.000045607 0.000000014 -0.000008626 8 8 -0.000062425 0.000090382 0.000070947 9 8 -0.000062374 -0.000090410 0.000071172 10 6 0.000010063 0.000039804 -0.000097870 11 6 0.000018966 0.000024522 0.000027108 12 6 0.000018946 -0.000024528 0.000027168 13 6 0.000010101 -0.000039895 -0.000097886 14 6 -0.000015037 0.000119767 0.000035883 15 6 -0.000015024 -0.000119714 0.000035961 16 1 -0.000002885 -0.000042268 0.000003792 17 1 0.000003283 -0.000002511 0.000006977 18 1 0.000003270 0.000002509 0.000006969 19 1 -0.000002882 0.000042264 0.000003769 20 1 -0.000003914 -0.000032903 0.000013307 21 1 -0.000003905 0.000032904 0.000013278 22 1 -0.000014297 -0.000007193 -0.000018497 23 1 -0.000014277 0.000007184 -0.000018522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162846 RMS 0.000049272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108843 RMS 0.000020890 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= -1.83D-06 DEPred=-1.42D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9575D-02 Trust test= 1.29D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03035 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04843 0.04894 Eigenvalues --- 0.04943 0.05012 0.05503 0.06535 0.06873 Eigenvalues --- 0.07487 0.07567 0.07741 0.07929 0.08388 Eigenvalues --- 0.08430 0.08788 0.09268 0.10145 0.10594 Eigenvalues --- 0.11746 0.12149 0.12701 0.15070 0.16000 Eigenvalues --- 0.16847 0.18526 0.21786 0.24075 0.24229 Eigenvalues --- 0.25536 0.25909 0.27387 0.28070 0.28693 Eigenvalues --- 0.30306 0.32822 0.32905 0.33014 0.33127 Eigenvalues --- 0.33195 0.33213 0.33376 0.33380 0.33822 Eigenvalues --- 0.34202 0.35747 0.35931 0.36214 0.37056 Eigenvalues --- 0.39064 0.39539 0.52405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.51457258D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36271 -0.41433 0.03748 0.01446 -0.00033 Iteration 1 RMS(Cart)= 0.00071101 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R2 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R3 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R4 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R5 2.93670 -0.00011 -0.00006 -0.00038 -0.00044 2.93626 R6 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R7 2.69278 0.00007 0.00002 0.00001 0.00003 2.69280 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R9 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R10 2.69278 0.00007 0.00002 0.00001 0.00003 2.69280 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R12 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R13 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R14 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R15 2.94047 -0.00001 -0.00004 -0.00005 -0.00009 2.94038 R16 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R17 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R18 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R19 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R20 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R21 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R22 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R23 2.52996 -0.00007 0.00000 -0.00009 -0.00009 2.52987 R24 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R25 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 A1 1.92109 0.00000 0.00039 -0.00026 0.00013 1.92123 A2 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A3 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A4 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A5 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A6 1.88507 0.00004 0.00005 0.00044 0.00049 1.88556 A7 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A8 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A9 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A10 1.87215 0.00000 0.00016 -0.00002 0.00015 1.87229 A11 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A12 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A13 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A14 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A15 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A16 1.87215 0.00000 0.00016 -0.00002 0.00014 1.87229 A17 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A18 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A19 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A20 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A21 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A22 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A23 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A24 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A25 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A26 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A27 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A28 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A29 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A30 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A31 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A32 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A35 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A36 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A37 1.90624 0.00001 -0.00003 0.00012 0.00008 1.90632 A38 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A39 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A40 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A41 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A42 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A43 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A44 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A45 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A46 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A47 2.16485 0.00002 0.00012 0.00007 0.00019 2.16503 A48 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A49 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A50 2.16485 0.00002 0.00012 0.00007 0.00019 2.16503 D1 1.73469 0.00002 0.00126 0.00182 0.00308 1.73777 D2 -2.43692 0.00001 0.00161 0.00144 0.00305 -2.43387 D3 -0.37778 0.00001 0.00171 0.00124 0.00295 -0.37484 D4 -1.73468 -0.00002 -0.00127 -0.00182 -0.00309 -1.73777 D5 2.43692 -0.00001 -0.00162 -0.00144 -0.00305 2.43387 D6 0.37779 -0.00001 -0.00171 -0.00124 -0.00295 0.37484 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02511 0.00001 0.00021 0.00005 0.00026 2.02538 D9 -2.12041 0.00000 -0.00014 0.00005 -0.00009 -2.12050 D10 -2.02510 -0.00001 -0.00022 -0.00005 -0.00027 -2.02538 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13766 -0.00001 -0.00036 0.00000 -0.00036 2.13731 D13 2.12042 0.00000 0.00014 -0.00006 0.00008 2.12051 D14 -2.13765 0.00001 0.00036 -0.00001 0.00035 -2.13730 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22628 0.00001 0.00100 0.00078 0.00178 -0.22450 D17 -2.30771 0.00001 0.00092 0.00078 0.00170 -2.30601 D18 1.86243 0.00002 0.00085 0.00088 0.00173 1.86416 D19 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D20 0.94596 0.00002 0.00014 0.00016 0.00030 0.94626 D21 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D22 1.06468 -0.00001 0.00010 -0.00003 0.00007 1.06475 D23 3.09405 0.00001 0.00017 0.00007 0.00025 3.09430 D24 -1.03102 -0.00001 0.00009 -0.00015 -0.00006 -1.03109 D25 -3.12590 -0.00002 0.00018 -0.00013 0.00005 -3.12585 D26 -1.09653 0.00000 0.00026 -0.00003 0.00022 -1.09630 D27 1.06158 -0.00002 0.00017 -0.00025 -0.00009 1.06150 D28 0.22627 -0.00001 -0.00099 -0.00078 -0.00177 0.22450 D29 2.30770 -0.00001 -0.00092 -0.00078 -0.00170 2.30601 D30 -1.86244 -0.00002 -0.00085 -0.00088 -0.00172 -1.86417 D31 1.08341 0.00000 -0.00006 -0.00006 -0.00011 1.08329 D32 -0.94596 -0.00002 -0.00014 -0.00016 -0.00029 -0.94626 D33 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D34 -1.06469 0.00001 -0.00010 0.00003 -0.00006 -1.06475 D35 -3.09406 -0.00001 -0.00017 -0.00007 -0.00024 -3.09430 D36 1.03102 0.00001 -0.00009 0.00015 0.00007 1.03109 D37 3.12589 0.00002 -0.00018 0.00013 -0.00004 3.12585 D38 1.09652 0.00000 -0.00025 0.00003 -0.00022 1.09630 D39 -1.06159 0.00002 -0.00017 0.00026 0.00009 -1.06150 D40 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D41 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D42 3.07852 0.00001 -0.00004 0.00011 0.00008 3.07860 D43 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D44 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07827 D45 -1.16820 0.00000 -0.00014 0.00005 -0.00008 -1.16828 D46 3.12038 0.00001 0.00007 -0.00002 0.00006 3.12044 D47 -1.03923 0.00000 0.00016 -0.00011 0.00005 -1.03918 D48 0.99746 0.00000 -0.00001 0.00000 -0.00002 0.99745 D49 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D50 -2.14417 0.00001 0.00034 0.00013 0.00047 -2.14370 D51 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D52 2.13429 -0.00001 0.00027 -0.00002 0.00025 2.13453 D53 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D54 -0.01544 0.00000 0.00018 -0.00003 0.00014 -0.01529 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 2.10976 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D57 -2.10429 -0.00001 -0.00002 -0.00009 -0.00010 -2.10440 D58 -2.10975 0.00001 0.00000 0.00001 0.00000 -2.10975 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.06914 0.00000 -0.00002 -0.00008 -0.00010 2.06904 D61 2.10430 0.00001 0.00002 0.00008 0.00010 2.10440 D62 -2.06913 0.00000 0.00002 0.00008 0.00009 -2.06904 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D65 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D66 -3.12038 -0.00001 -0.00007 0.00002 -0.00005 -3.12044 D67 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D68 -3.07830 0.00000 -0.00003 0.00006 0.00003 -3.07828 D69 1.03922 0.00000 -0.00016 0.00011 -0.00004 1.03918 D70 -3.07852 -0.00001 0.00004 -0.00011 -0.00008 -3.07860 D71 1.16819 0.00000 0.00014 -0.00005 0.00009 1.16828 D72 -0.99747 0.00000 0.00001 0.00000 0.00002 -0.99745 D73 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D74 2.14417 -0.00001 -0.00034 -0.00013 -0.00047 2.14370 D75 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D76 -2.13428 0.00001 -0.00027 0.00002 -0.00025 -2.13453 D77 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D78 0.01544 0.00000 -0.00018 0.00003 -0.00014 0.01529 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14093 0.00000 -0.00020 -0.00001 -0.00021 3.14072 D81 -3.14093 0.00000 0.00020 0.00001 0.00021 -3.14072 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005460 0.001800 NO RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-3.055961D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301555 0.000362 0.285577 2 6 0 -0.397627 -0.777099 -0.760681 3 6 0 -0.397442 0.776703 -0.761177 4 1 0 -2.200078 0.000699 1.380629 5 1 0 -0.306658 -1.188333 -1.773669 6 1 0 -0.306377 1.187269 -1.774427 7 1 0 -3.362005 0.000400 0.005713 8 8 0 -1.683620 1.143938 -0.269825 9 8 0 -1.683893 -1.143713 -0.269097 10 6 0 0.774509 1.294495 0.109917 11 6 0 2.077364 0.777559 -0.568632 12 6 0 2.077179 -0.778421 -0.568134 13 6 0 0.774200 -1.294613 0.110745 14 6 0 0.675274 -0.668983 1.482601 15 6 0 0.675434 0.669766 1.482173 16 1 0 0.755828 2.387756 0.143716 17 1 0 2.137588 1.167762 -1.592599 18 1 0 2.137311 -1.169295 -1.591851 19 1 0 0.755258 -2.387848 0.145243 20 1 0 0.609618 -1.277079 2.380775 21 1 0 0.609923 1.278452 2.379958 22 1 0 2.944617 1.169375 -0.028738 23 1 0 2.944338 -1.170098 -0.027988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307388 0.000000 3 C 2.307389 1.553802 0.000000 4 H 1.099744 2.904997 2.904998 0.000000 5 H 3.103724 1.097056 2.212408 3.866320 0.000000 6 H 3.103723 2.212408 1.097056 3.866320 2.375602 7 H 1.096759 3.159019 3.159019 1.800131 3.730205 8 O 1.413534 2.363282 1.424971 2.073095 3.097912 9 O 1.413534 1.424971 2.363282 2.073095 2.040222 10 C 3.341826 2.534432 1.549317 3.483789 3.298674 11 C 4.528646 2.929065 2.482285 4.764414 3.316685 12 C 4.528645 2.482285 2.929066 4.764413 2.702595 13 C 3.341825 1.549317 2.534432 3.483786 2.174986 14 C 3.277560 2.489000 2.876677 2.954068 3.440524 15 C 3.277560 2.876677 2.489000 2.954070 3.875247 16 H 3.881670 3.487793 2.178154 3.995670 4.194479 17 H 4.959471 3.301801 2.696399 5.386787 3.399751 18 H 4.959471 2.696399 3.301802 5.386786 2.450796 19 H 3.881668 2.178154 3.487793 3.995666 2.499744 20 H 3.807445 3.336656 3.886394 3.244595 4.255213 21 H 3.807446 3.886395 3.336655 3.244598 4.917089 22 H 5.384023 3.936381 3.443838 5.460770 4.378854 23 H 5.384022 3.443838 3.936382 5.460768 3.690082 6 7 8 9 10 6 H 0.000000 7 H 3.730204 0.000000 8 O 2.040222 2.049531 0.000000 9 O 3.097910 2.049530 2.287651 0.000000 10 C 2.174986 4.335469 2.491841 3.483139 0.000000 11 C 2.702596 5.524544 3.790583 4.234154 1.557268 12 C 3.316688 5.524544 4.234154 3.790584 2.540411 13 C 3.298675 4.335468 3.483137 2.491841 2.589109 14 C 3.875247 4.350735 3.452833 2.976489 2.397781 15 C 3.440524 4.350736 2.976487 3.452836 1.511023 16 H 2.499744 4.761834 2.769297 4.312068 1.093942 17 H 2.450797 5.844901 4.043752 4.658143 2.184630 18 H 3.399755 5.844901 4.658145 4.043752 3.289910 19 H 4.194480 4.761833 4.312066 2.769297 3.682563 20 H 4.917089 4.800694 4.259806 3.507108 3.434674 21 H 4.255213 4.800695 3.507105 4.259809 2.276056 22 H 3.690083 6.414139 4.634582 5.179890 2.178130 23 H 4.378856 6.414138 5.179889 4.634583 3.286549 11 12 13 14 15 11 C 0.000000 12 C 1.555980 0.000000 13 C 2.540411 1.557268 0.000000 14 C 2.875047 2.486530 1.511023 0.000000 15 C 2.486530 2.875047 2.397781 1.338748 0.000000 16 H 2.201507 3.503909 3.682563 3.338076 2.179317 17 H 1.097449 2.200184 3.289909 3.868960 3.440948 18 H 2.200184 1.097449 2.184630 3.440948 3.868960 19 H 3.503909 2.201507 1.093942 2.179317 3.338076 20 H 3.882630 3.331435 2.276056 1.086650 2.145232 21 H 3.331436 3.882630 3.434674 2.145232 1.086650 22 H 1.094136 2.199388 3.286549 3.288407 2.771580 23 H 2.199388 1.094136 2.178130 2.771579 3.288406 16 17 18 19 20 16 H 0.000000 17 H 2.532279 0.000000 18 H 4.192052 2.337057 0.000000 19 H 4.775604 4.192051 2.532278 0.000000 20 H 4.296141 4.909139 4.257608 2.500525 0.000000 21 H 2.500525 4.257608 4.909139 4.296141 2.555531 22 H 2.510974 1.759818 2.926507 4.180597 4.152483 23 H 4.180596 2.926507 1.759818 2.510975 3.356264 21 22 23 21 H 0.000000 22 H 3.356265 0.000000 23 H 4.152481 2.339473 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 6 0 2.344554 0.000000 0.282750 2 6 0 0.440414 0.776902 -0.763536 3 6 0 0.440414 -0.776900 -0.763538 4 1 0 2.243203 0.000000 1.377815 5 1 0 0.349280 1.187803 -1.776644 6 1 0 0.349281 -1.187799 -1.776647 7 1 0 3.404972 -0.000001 0.002765 8 8 0 1.726692 -1.143826 -0.272216 9 8 0 1.726693 1.143826 -0.272217 10 6 0 -0.731376 -1.294555 0.107855 11 6 0 -2.034370 -0.777988 -0.570709 12 6 0 -2.034370 0.777991 -0.570706 13 6 0 -0.731375 1.294554 0.107859 14 6 0 -0.632217 0.669372 1.479903 15 6 0 -0.632218 -0.669376 1.479901 16 1 0 -0.712561 -2.387802 0.142000 17 1 0 -2.094666 -1.168525 -1.594545 18 1 0 -2.094666 1.168532 -1.594540 19 1 0 -0.712559 2.387802 0.142007 20 1 0 -0.566530 1.277762 2.377876 21 1 0 -0.566532 -1.277769 2.377872 22 1 0 -2.901515 -1.169736 -0.030591 23 1 0 -2.901514 1.169737 -0.030586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622967 1.0592403 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 674.9065968705 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 0.000001 -0.000091 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.585709605 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 6 0.000005468 0.000000005 -0.000061210 2 6 0.000054658 0.000080711 -0.000014311 3 6 0.000054638 -0.000080717 -0.000014237 4 1 -0.000010293 -0.000000008 -0.000002653 5 1 0.000007999 0.000006617 0.000004907 6 1 0.000008003 -0.000006606 0.000004920 7 1 -0.000015286 0.000000017 0.000024439 8 8 -0.000044656 -0.000011989 0.000043210 9 8 -0.000044625 0.000011991 0.000043249 10 6 -0.000002387 0.000023929 -0.000057509 11 6 0.000011516 0.000031290 0.000010936 12 6 0.000011499 -0.000031294 0.000010974 13 6 -0.000002369 -0.000023977 -0.000057509 14 6 -0.000000973 0.000042771 0.000020888 15 6 -0.000000970 -0.000042755 0.000020906 16 1 -0.000002307 -0.000014777 0.000005217 17 1 -0.000003091 -0.000002540 0.000004398 18 1 -0.000003091 0.000002545 0.000004395 19 1 -0.000002308 0.000014783 0.000005210 20 1 -0.000001160 -0.000010652 0.000005276 21 1 -0.000001159 0.000010654 0.000005273 22 1 -0.000009555 -0.000003086 -0.000003381 23 1 -0.000009551 0.000003087 -0.000003388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080717 RMS 0.000026446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065275 RMS 0.000011359 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= -3.93D-07 DEPred=-3.06D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.77D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03007 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05009 0.05538 0.06535 0.06861 Eigenvalues --- 0.07556 0.07568 0.07741 0.07967 0.08391 Eigenvalues --- 0.08437 0.08779 0.09680 0.10147 0.10460 Eigenvalues --- 0.11749 0.12152 0.12474 0.14614 0.16000 Eigenvalues --- 0.16845 0.18528 0.20193 0.24229 0.24742 Eigenvalues --- 0.25536 0.25778 0.27418 0.28070 0.28618 Eigenvalues --- 0.30132 0.32892 0.32905 0.33014 0.33170 Eigenvalues --- 0.33195 0.33231 0.33337 0.33380 0.33825 Eigenvalues --- 0.34522 0.35055 0.35938 0.36214 0.36341 Eigenvalues --- 0.39070 0.39348 0.51283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.01126669D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12375 -0.02996 -0.17824 0.07874 0.00571 Iteration 1 RMS(Cart)= 0.00014076 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R2 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R3 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R4 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R5 2.93626 -0.00007 -0.00020 -0.00013 -0.00033 2.93593 R6 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R7 2.69280 0.00006 0.00011 0.00004 0.00015 2.69296 R8 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R10 2.69280 0.00006 0.00011 0.00004 0.00015 2.69296 R11 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R13 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R14 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R15 2.94038 0.00002 -0.00001 0.00008 0.00007 2.94045 R16 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R17 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R18 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R19 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R20 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R21 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R22 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R23 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R24 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R25 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 A1 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A2 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A3 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A4 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A5 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A6 1.88556 -0.00001 0.00003 0.00001 0.00005 1.88561 A7 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A8 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A9 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A10 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A11 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A12 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A13 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A14 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A15 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A16 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A17 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A18 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A19 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A20 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A21 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A22 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A23 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A24 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A25 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A26 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A27 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A28 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A29 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A30 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A31 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A32 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A33 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A35 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A36 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A37 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A38 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A39 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A40 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A41 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A42 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A43 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A44 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A45 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A46 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A47 2.16503 0.00001 0.00009 -0.00002 0.00008 2.16511 A48 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A49 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A50 2.16503 0.00001 0.00009 -0.00002 0.00008 2.16511 D1 1.73777 0.00000 0.00028 0.00028 0.00056 1.73833 D2 -2.43387 -0.00001 0.00034 0.00008 0.00041 -2.43345 D3 -0.37484 0.00001 0.00040 0.00028 0.00068 -0.37416 D4 -1.73777 0.00000 -0.00028 -0.00028 -0.00056 -1.73833 D5 2.43387 0.00001 -0.00034 -0.00008 -0.00042 2.43345 D6 0.37484 -0.00001 -0.00040 -0.00028 -0.00068 0.37416 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02538 0.00000 -0.00001 0.00010 0.00009 2.02547 D9 -2.12050 0.00000 0.00003 0.00000 0.00003 -2.12047 D10 -2.02538 0.00000 0.00001 -0.00010 -0.00010 -2.02547 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D13 2.12051 0.00000 -0.00003 0.00000 -0.00003 2.12048 D14 -2.13730 0.00000 -0.00004 0.00010 0.00006 -2.13724 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22450 0.00000 0.00024 0.00016 0.00040 -0.22410 D17 -2.30601 0.00001 0.00027 0.00011 0.00039 -2.30562 D18 1.86416 0.00001 0.00029 0.00015 0.00044 1.86460 D19 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D20 0.94626 0.00000 0.00004 0.00000 0.00005 0.94630 D21 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D22 1.06475 0.00000 -0.00003 0.00004 0.00001 1.06476 D23 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D24 -1.03109 0.00000 -0.00007 -0.00003 -0.00009 -1.03118 D25 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D26 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D27 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D28 0.22450 0.00000 -0.00023 -0.00016 -0.00040 0.22410 D29 2.30601 -0.00001 -0.00027 -0.00011 -0.00038 2.30562 D30 -1.86417 -0.00001 -0.00029 -0.00015 -0.00044 -1.86460 D31 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D32 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94630 D33 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D34 -1.06475 0.00000 0.00003 -0.00004 -0.00001 -1.06476 D35 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D36 1.03109 0.00000 0.00007 0.00003 0.00009 1.03118 D37 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D38 1.09630 0.00000 0.00003 -0.00004 -0.00001 1.09629 D39 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D40 -1.08160 0.00001 0.00005 0.00005 0.00009 -1.08150 D41 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D42 3.07860 0.00000 0.00000 0.00006 0.00007 3.07867 D43 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D44 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D45 -1.16828 0.00000 0.00001 0.00001 0.00002 -1.16827 D46 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D47 -1.03918 0.00000 0.00001 -0.00004 -0.00003 -1.03921 D48 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D49 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D50 -2.14370 0.00000 0.00009 -0.00006 0.00003 -2.14366 D51 -1.00791 -0.00001 -0.00005 0.00000 -0.00004 -1.00795 D52 2.13453 0.00000 0.00003 -0.00004 -0.00002 2.13452 D53 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12538 D54 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 2.10975 0.00000 -0.00003 -0.00001 -0.00004 2.10971 D57 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D58 -2.10975 0.00000 0.00003 0.00001 0.00004 -2.10971 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D61 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D62 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 1.08160 -0.00001 -0.00005 -0.00005 -0.00009 1.08150 D65 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D66 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D67 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D68 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D69 1.03918 0.00000 -0.00001 0.00004 0.00003 1.03921 D70 -3.07860 0.00000 0.00000 -0.00006 -0.00007 -3.07867 D71 1.16828 0.00000 -0.00001 -0.00001 -0.00002 1.16827 D72 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D73 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D74 2.14370 0.00000 -0.00009 0.00006 -0.00003 2.14366 D75 1.00791 0.00001 0.00005 0.00000 0.00004 1.00795 D76 -2.13453 0.00000 -0.00003 0.00004 0.00002 -2.13452 D77 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12538 D78 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D81 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001159 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-4.765173D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4135 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5538 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,9) 1.425 -DE/DX = 0.0001 ! ! R8 R(2,13) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,8) 1.425 -DE/DX = 0.0001 ! ! R11 R(3,10) 1.5493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5573 -DE/DX = 0.0 ! ! R13 R(10,15) 1.511 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0939 -DE/DX = 0.0 ! ! R15 R(11,12) 1.556 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0974 -DE/DX = 0.0 ! ! R17 R(11,22) 1.0941 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5573 -DE/DX = 0.0 ! ! R19 R(12,18) 1.0974 -DE/DX = 0.0 ! ! R20 R(12,23) 1.0941 -DE/DX = 0.0 ! ! R21 R(13,14) 1.511 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0939 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3387 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0867 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0867 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0783 -DE/DX = 0.0 ! ! A2 A(4,1,8) 110.5274 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.5274 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.8078 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.8077 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.0349 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9964 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9215 -DE/DX = 0.0 ! ! A9 A(3,2,13) 109.5189 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.2745 -DE/DX = 0.0 ! ! A11 A(5,2,13) 109.3555 -DE/DX = 0.0 ! ! A12 A(9,2,13) 113.7505 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9964 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9215 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.5189 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.2745 -DE/DX = 0.0 ! ! A17 A(6,3,10) 109.3555 -DE/DX = 0.0 ! ! A18 A(8,3,10) 113.7504 -DE/DX = 0.0 ! ! A19 A(1,8,3) 108.7576 -DE/DX = 0.0 ! ! A20 A(1,9,2) 108.7576 -DE/DX = 0.0 ! ! A21 A(3,10,11) 106.0767 -DE/DX = 0.0 ! ! A22 A(3,10,15) 108.8344 -DE/DX = 0.0 ! ! A23 A(3,10,16) 109.7826 -DE/DX = 0.0 ! ! A24 A(11,10,15) 108.2598 -DE/DX = 0.0 ! ! A25 A(11,10,16) 111.0691 -DE/DX = 0.0 ! ! A26 A(15,10,16) 112.5824 -DE/DX = 0.0 ! ! A27 A(10,11,12) 109.3727 -DE/DX = 0.0 ! ! A28 A(10,11,17) 109.5385 -DE/DX = 0.0 ! ! A29 A(10,11,22) 109.2239 -DE/DX = 0.0 ! ! A30 A(12,11,17) 110.8462 -DE/DX = 0.0 ! ! A31 A(12,11,22) 110.98 -DE/DX = 0.0 ! ! A32 A(17,11,22) 106.8328 -DE/DX = 0.0 ! ! A33 A(11,12,13) 109.3727 -DE/DX = 0.0 ! ! A34 A(11,12,18) 110.8462 -DE/DX = 0.0 ! ! A35 A(11,12,23) 110.98 -DE/DX = 0.0 ! ! A36 A(13,12,18) 109.5385 -DE/DX = 0.0 ! ! A37 A(13,12,23) 109.2239 -DE/DX = 0.0 ! ! A38 A(18,12,23) 106.8328 -DE/DX = 0.0 ! ! A39 A(2,13,12) 106.0767 -DE/DX = 0.0 ! ! A40 A(2,13,14) 108.8345 -DE/DX = 0.0 ! ! A41 A(2,13,19) 109.7826 -DE/DX = 0.0 ! ! A42 A(12,13,14) 108.2598 -DE/DX = 0.0 ! ! A43 A(12,13,19) 111.0691 -DE/DX = 0.0 ! ! A44 A(14,13,19) 112.5824 -DE/DX = 0.0 ! ! A45 A(13,14,15) 114.4404 -DE/DX = 0.0 ! ! A46 A(13,14,20) 121.5122 -DE/DX = 0.0 ! ! A47 A(15,14,20) 124.0474 -DE/DX = 0.0 ! ! A48 A(10,15,14) 114.4404 -DE/DX = 0.0 ! ! A49 A(10,15,21) 121.5122 -DE/DX = 0.0 ! ! A50 A(14,15,21) 124.0474 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 99.5669 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -139.4504 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -21.4767 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -99.5668 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 139.4505 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 21.4767 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 116.0457 -DE/DX = 0.0 ! ! D9 D(5,2,3,10) -121.4959 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -116.0455 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 122.4586 -DE/DX = 0.0 ! ! D13 D(13,2,3,6) 121.496 -DE/DX = 0.0 ! ! D14 D(13,2,3,8) -122.4584 -DE/DX = 0.0 ! ! D15 D(13,2,3,10) 0.0001 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -12.863 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -132.1246 -DE/DX = 0.0 ! ! D18 D(13,2,9,1) 106.8087 -DE/DX = 0.0 ! ! D19 D(3,2,13,12) -62.0681 -DE/DX = 0.0 ! ! D20 D(3,2,13,14) 54.2165 -DE/DX = 0.0 ! ! D21 D(3,2,13,19) 177.8494 -DE/DX = 0.0 ! ! D22 D(5,2,13,12) 61.0055 -DE/DX = 0.0 ! ! D23 D(5,2,13,14) 177.2901 -DE/DX = 0.0 ! ! D24 D(5,2,13,19) -59.077 -DE/DX = 0.0 ! ! D25 D(9,2,13,12) -179.0981 -DE/DX = 0.0 ! ! D26 D(9,2,13,14) -62.8136 -DE/DX = 0.0 ! ! D27 D(9,2,13,19) 60.8194 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 12.8628 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 132.1244 -DE/DX = 0.0 ! ! D30 D(10,3,8,1) -106.8089 -DE/DX = 0.0 ! ! D31 D(2,3,10,11) 62.068 -DE/DX = 0.0 ! ! D32 D(2,3,10,15) -54.2166 -DE/DX = 0.0 ! ! D33 D(2,3,10,16) -177.8495 -DE/DX = 0.0 ! ! D34 D(6,3,10,11) -61.0056 -DE/DX = 0.0 ! ! D35 D(6,3,10,15) -177.2902 -DE/DX = 0.0 ! ! D36 D(6,3,10,16) 59.0769 -DE/DX = 0.0 ! ! D37 D(8,3,10,11) 179.098 -DE/DX = 0.0 ! ! D38 D(8,3,10,15) 62.8134 -DE/DX = 0.0 ! ! D39 D(8,3,10,16) -60.8195 -DE/DX = 0.0 ! ! D40 D(3,10,11,12) -61.9709 -DE/DX = 0.0 ! ! D41 D(3,10,11,17) 59.7006 -DE/DX = 0.0 ! ! D42 D(3,10,11,22) 176.3908 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 54.7007 -DE/DX = 0.0 ! ! D44 D(15,10,11,17) 176.3722 -DE/DX = 0.0 ! ! D45 D(15,10,11,22) -66.9376 -DE/DX = 0.0 ! ! D46 D(16,10,11,12) 178.7878 -DE/DX = 0.0 ! ! D47 D(16,10,11,17) -59.5407 -DE/DX = 0.0 ! ! D48 D(16,10,11,22) 57.1495 -DE/DX = 0.0 ! ! D49 D(3,10,15,14) 57.1265 -DE/DX = 0.0 ! ! D50 D(3,10,15,21) -122.8248 -DE/DX = 0.0 ! ! D51 D(11,10,15,14) -57.749 -DE/DX = 0.0 ! ! D52 D(11,10,15,21) 122.2998 -DE/DX = 0.0 ! ! D53 D(16,10,15,14) 179.0751 -DE/DX = 0.0 ! ! D54 D(16,10,15,21) -0.8762 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D56 D(10,11,12,18) 120.8797 -DE/DX = 0.0 ! ! D57 D(10,11,12,23) -120.5731 -DE/DX = 0.0 ! ! D58 D(17,11,12,13) -120.8796 -DE/DX = 0.0 ! ! D59 D(17,11,12,18) 0.0 -DE/DX = 0.0 ! ! D60 D(17,11,12,23) 118.5473 -DE/DX = 0.0 ! ! D61 D(22,11,12,13) 120.5732 -DE/DX = 0.0 ! ! D62 D(22,11,12,18) -118.5472 -DE/DX = 0.0 ! ! D63 D(22,11,12,23) 0.0 -DE/DX = 0.0 ! ! D64 D(11,12,13,2) 61.9709 -DE/DX = 0.0 ! ! D65 D(11,12,13,14) -54.7007 -DE/DX = 0.0 ! ! D66 D(11,12,13,19) -178.7879 -DE/DX = 0.0 ! ! D67 D(18,12,13,2) -59.7006 -DE/DX = 0.0 ! ! D68 D(18,12,13,14) -176.3722 -DE/DX = 0.0 ! ! D69 D(18,12,13,19) 59.5407 -DE/DX = 0.0 ! ! D70 D(23,12,13,2) -176.3908 -DE/DX = 0.0 ! ! D71 D(23,12,13,14) 66.9376 -DE/DX = 0.0 ! ! D72 D(23,12,13,19) -57.1495 -DE/DX = 0.0 ! ! D73 D(2,13,14,15) -57.1265 -DE/DX = 0.0 ! ! D74 D(2,13,14,20) 122.8248 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 57.749 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) -122.2997 -DE/DX = 0.0 ! ! D77 D(19,13,14,15) -179.0751 -DE/DX = 0.0 ! ! D78 D(19,13,14,20) 0.8762 -DE/DX = 0.0 ! ! D79 D(13,14,15,10) 0.0 -DE/DX = 0.0 ! ! D80 D(13,14,15,21) 179.9499 -DE/DX = 0.0 ! ! D81 D(20,14,15,10) -179.9499 -DE/DX = 0.0 ! ! D82 D(20,14,15,21) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301555 0.000362 0.285577 2 6 0 -0.397627 -0.777099 -0.760681 3 6 0 -0.397442 0.776703 -0.761177 4 1 0 -2.200078 0.000699 1.380629 5 1 0 -0.306658 -1.188333 -1.773669 6 1 0 -0.306377 1.187269 -1.774427 7 1 0 -3.362005 0.000400 0.005713 8 8 0 -1.683620 1.143938 -0.269825 9 8 0 -1.683893 -1.143713 -0.269097 10 6 0 0.774509 1.294495 0.109917 11 6 0 2.077364 0.777559 -0.568632 12 6 0 2.077179 -0.778421 -0.568134 13 6 0 0.774200 -1.294613 0.110745 14 6 0 0.675274 -0.668983 1.482601 15 6 0 0.675434 0.669766 1.482173 16 1 0 0.755828 2.387756 0.143716 17 1 0 2.137588 1.167762 -1.592599 18 1 0 2.137311 -1.169295 -1.591851 19 1 0 0.755258 -2.387848 0.145243 20 1 0 0.609618 -1.277079 2.380775 21 1 0 0.609923 1.278452 2.379958 22 1 0 2.944617 1.169375 -0.028738 23 1 0 2.944338 -1.170098 -0.027988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307388 0.000000 3 C 2.307389 1.553802 0.000000 4 H 1.099744 2.904997 2.904998 0.000000 5 H 3.103724 1.097056 2.212408 3.866320 0.000000 6 H 3.103723 2.212408 1.097056 3.866320 2.375602 7 H 1.096759 3.159019 3.159019 1.800131 3.730205 8 O 1.413534 2.363282 1.424971 2.073095 3.097912 9 O 1.413534 1.424971 2.363282 2.073095 2.040222 10 C 3.341826 2.534432 1.549317 3.483789 3.298674 11 C 4.528646 2.929065 2.482285 4.764414 3.316685 12 C 4.528645 2.482285 2.929066 4.764413 2.702595 13 C 3.341825 1.549317 2.534432 3.483786 2.174986 14 C 3.277560 2.489000 2.876677 2.954068 3.440524 15 C 3.277560 2.876677 2.489000 2.954070 3.875247 16 H 3.881670 3.487793 2.178154 3.995670 4.194479 17 H 4.959471 3.301801 2.696399 5.386787 3.399751 18 H 4.959471 2.696399 3.301802 5.386786 2.450796 19 H 3.881668 2.178154 3.487793 3.995666 2.499744 20 H 3.807445 3.336656 3.886394 3.244595 4.255213 21 H 3.807446 3.886395 3.336655 3.244598 4.917089 22 H 5.384023 3.936381 3.443838 5.460770 4.378854 23 H 5.384022 3.443838 3.936382 5.460768 3.690082 6 7 8 9 10 6 H 0.000000 7 H 3.730204 0.000000 8 O 2.040222 2.049531 0.000000 9 O 3.097910 2.049530 2.287651 0.000000 10 C 2.174986 4.335469 2.491841 3.483139 0.000000 11 C 2.702596 5.524544 3.790583 4.234154 1.557268 12 C 3.316688 5.524544 4.234154 3.790584 2.540411 13 C 3.298675 4.335468 3.483137 2.491841 2.589109 14 C 3.875247 4.350735 3.452833 2.976489 2.397781 15 C 3.440524 4.350736 2.976487 3.452836 1.511023 16 H 2.499744 4.761834 2.769297 4.312068 1.093942 17 H 2.450797 5.844901 4.043752 4.658143 2.184630 18 H 3.399755 5.844901 4.658145 4.043752 3.289910 19 H 4.194480 4.761833 4.312066 2.769297 3.682563 20 H 4.917089 4.800694 4.259806 3.507108 3.434674 21 H 4.255213 4.800695 3.507105 4.259809 2.276056 22 H 3.690083 6.414139 4.634582 5.179890 2.178130 23 H 4.378856 6.414138 5.179889 4.634583 3.286549 11 12 13 14 15 11 C 0.000000 12 C 1.555980 0.000000 13 C 2.540411 1.557268 0.000000 14 C 2.875047 2.486530 1.511023 0.000000 15 C 2.486530 2.875047 2.397781 1.338748 0.000000 16 H 2.201507 3.503909 3.682563 3.338076 2.179317 17 H 1.097449 2.200184 3.289909 3.868960 3.440948 18 H 2.200184 1.097449 2.184630 3.440948 3.868960 19 H 3.503909 2.201507 1.093942 2.179317 3.338076 20 H 3.882630 3.331435 2.276056 1.086650 2.145232 21 H 3.331436 3.882630 3.434674 2.145232 1.086650 22 H 1.094136 2.199388 3.286549 3.288407 2.771580 23 H 2.199388 1.094136 2.178130 2.771579 3.288406 16 17 18 19 20 16 H 0.000000 17 H 2.532279 0.000000 18 H 4.192052 2.337057 0.000000 19 H 4.775604 4.192051 2.532278 0.000000 20 H 4.296141 4.909139 4.257608 2.500525 0.000000 21 H 2.500525 4.257608 4.909139 4.296141 2.555531 22 H 2.510974 1.759818 2.926507 4.180597 4.152483 23 H 4.180596 2.926507 1.759818 2.510975 3.356264 21 22 23 21 H 0.000000 22 H 3.356265 0.000000 23 H 4.152481 2.339473 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 6 0 2.344554 0.000000 0.282750 2 6 0 0.440414 0.776902 -0.763536 3 6 0 0.440414 -0.776900 -0.763538 4 1 0 2.243203 0.000000 1.377815 5 1 0 0.349280 1.187803 -1.776644 6 1 0 0.349281 -1.187799 -1.776647 7 1 0 3.404972 -0.000001 0.002765 8 8 0 1.726692 -1.143826 -0.272216 9 8 0 1.726693 1.143826 -0.272217 10 6 0 -0.731376 -1.294555 0.107855 11 6 0 -2.034370 -0.777988 -0.570709 12 6 0 -2.034370 0.777991 -0.570706 13 6 0 -0.731375 1.294554 0.107859 14 6 0 -0.632217 0.669372 1.479903 15 6 0 -0.632218 -0.669376 1.479901 16 1 0 -0.712561 -2.387802 0.142000 17 1 0 -2.094666 -1.168525 -1.594545 18 1 0 -2.094666 1.168532 -1.594540 19 1 0 -0.712559 2.387802 0.142007 20 1 0 -0.566530 1.277762 2.377876 21 1 0 -0.566532 -1.277769 2.377872 22 1 0 -2.901515 -1.169736 -0.030591 23 1 0 -2.901514 1.169737 -0.030586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622967 1.0592403 ********************************************************************** 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 0.23840 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 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 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 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 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 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 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 -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 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 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 2 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 3 2PX 0.00000 -0.00019 -0.00080 0.00002 0.00000 4 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 6 3S -0.00002 -0.00295 -0.01382 0.00293 0.00000 7 3PX 0.00000 0.00061 0.00078 -0.00182 0.00000 8 3PY -0.00122 0.00001 0.00000 0.00000 0.00006 9 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 10 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 11 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 12 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 13 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00007 0.00005 0.00020 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S 0.00001 -0.00001 -0.00018 0.70223 -0.70255 17 2S 0.00011 0.00017 -0.00039 0.03514 -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 0.00006 -0.00002 0.00038 -0.00042 21 3S -0.00158 -0.00119 0.00121 -0.01053 0.02515 22 3PX -0.00142 -0.00073 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 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-0.00017 0.00126 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00011 -0.00190 0.00000 0.00006 -0.00002 175 2S -0.00186 -0.00537 0.00004 0.00069 -0.00051 176 17 H 1S 0.00003 0.00016 0.00000 0.00000 0.00000 177 2S 0.00031 0.00208 -0.00001 0.00000 0.00000 178 18 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 179 2S 0.00021 0.00003 0.00000 0.00000 0.00000 180 19 H 1S 0.00036 0.00000 0.00000 0.00000 0.00000 181 2S 0.00338 -0.00001 0.00000 -0.00001 -0.00001 182 20 H 1S -0.00370 -0.00026 0.00000 0.00002 0.00001 183 2S -0.01358 -0.00216 0.00011 -0.00019 0.00025 184 21 H 1S 0.01313 0.02926 -0.00071 -0.00051 0.00255 185 2S 0.00975 0.02794 -0.00075 -0.00071 0.00263 186 22 H 1S -0.00003 -0.00037 0.00000 0.00000 0.00000 187 2S -0.00003 -0.00186 0.00002 -0.00001 0.00000 188 23 H 1S -0.00002 0.00008 0.00000 0.00000 0.00000 189 2S -0.00027 0.00050 0.00000 0.00000 0.00001 171 172 173 174 175 171 4XY 0.00068 172 4XZ 0.00000 0.00030 173 4YZ 0.00000 0.00000 0.00167 174 16 H 1S 0.00000 0.00000 0.00006 0.21796 175 2S 0.00000 0.00000 0.00017 0.11434 0.16020 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00028 177 2S 0.00000 -0.00001 0.00000 -0.00032 -0.00125 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00015 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00009 0.00000 0.00000 183 2S 0.00000 0.00000 0.00039 0.00000 -0.00013 184 21 H 1S 0.00002 0.00003 0.00388 -0.00001 -0.00074 185 2S 0.00000 0.00001 0.00086 -0.00084 -0.00407 186 22 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00037 187 2S -0.00001 -0.00003 0.00000 -0.00046 -0.00173 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00013 176 177 178 179 180 176 17 H 1S 0.21524 177 2S 0.11416 0.16241 178 18 H 1S -0.00003 -0.00142 0.21524 179 2S -0.00142 -0.00581 0.11416 0.16241 180 19 H 1S 0.00000 0.00000 0.00000 -0.00032 0.21796 181 2S 0.00000 -0.00015 -0.00028 -0.00125 0.11434 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 0.00002 0.00000 -0.00017 -0.00084 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00017 0.00000 0.00002 0.00000 186 22 H 1S -0.00049 -0.00776 0.00000 0.00034 0.00000 187 2S -0.00717 -0.02136 0.00037 0.00357 0.00000 188 23 H 1S 0.00000 0.00034 -0.00049 -0.00776 -0.00001 189 2S 0.00037 0.00357 -0.00717 -0.02136 -0.00046 181 182 183 184 185 181 2S 0.16020 182 20 H 1S -0.00074 0.21556 183 2S -0.00407 0.11156 0.15352 184 21 H 1S 0.00000 -0.00001 -0.00081 0.21556 185 2S -0.00013 -0.00081 -0.00512 0.11156 0.15352 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 187 2S -0.00013 0.00000 -0.00001 0.00003 0.00046 188 23 H 1S -0.00037 0.00000 0.00002 0.00000 0.00000 189 2S -0.00173 0.00003 0.00046 0.00000 -0.00001 186 187 188 189 186 22 H 1S 0.21494 187 2S 0.11019 0.14807 188 23 H 1S -0.00004 -0.00158 0.21494 189 2S -0.00158 -0.00666 0.11019 0.14807 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.70945 3 2PX 0.71839 4 2PY 0.53872 5 2PZ 0.73217 6 3S 0.44131 7 3PX 0.23053 8 3PY 0.10518 9 3PZ 0.24304 10 4XX 0.01302 11 4YY 0.00460 12 4ZZ 0.01385 13 4XY 0.01904 14 4XZ 0.00722 15 4YZ 0.02011 16 2 C 1S 1.99261 17 2S 0.69756 18 2PX 0.60435 19 2PY 0.70764 20 2PZ 0.71347 21 3S 0.48199 22 3PX 0.13255 23 3PY 0.23491 24 3PZ 0.25930 25 4XX 0.00637 26 4YY -0.00086 27 4ZZ 0.00668 28 4XY 0.01078 29 4XZ 0.01509 30 4YZ 0.00783 31 3 C 1S 1.99261 32 2S 0.69756 33 2PX 0.60435 34 2PY 0.70764 35 2PZ 0.71347 36 3S 0.48199 37 3PX 0.13255 38 3PY 0.23491 39 3PZ 0.25930 40 4XX 0.00637 41 4YY -0.00086 42 4ZZ 0.00668 43 4XY 0.01078 44 4XZ 0.01509 45 4YZ 0.00783 46 4 H 1S 0.54247 47 2S 0.33106 48 5 H 1S 0.53916 49 2S 0.32744 50 6 H 1S 0.53916 51 2S 0.32744 52 7 H 1S 0.54209 53 2S 0.31911 54 8 O 1S 1.99232 55 2S 0.89334 56 2PX 0.87749 57 2PY 0.96182 58 2PZ 1.07858 59 3S 1.01987 60 3PX 0.47568 61 3PY 0.56538 62 3PZ 0.63507 63 4XX 0.00631 64 4YY -0.00268 65 4ZZ -0.01086 66 4XY 0.00775 67 4XZ 0.00335 68 4YZ 0.00529 69 9 O 1S 1.99232 70 2S 0.89334 71 2PX 0.87749 72 2PY 0.96182 73 2PZ 1.07858 74 3S 1.01987 75 3PX 0.47568 76 3PY 0.56538 77 3PZ 0.63507 78 4XX 0.00631 79 4YY -0.00268 80 4ZZ -0.01086 81 4XY 0.00775 82 4XZ 0.00335 83 4YZ 0.00529 84 10 C 1S 1.99291 85 2S 0.68139 86 2PX 0.68370 87 2PY 0.72317 88 2PZ 0.69257 89 3S 0.58887 90 3PX 0.23186 91 3PY 0.29443 92 3PZ 0.23490 93 4XX -0.00571 94 4YY 0.01097 95 4ZZ -0.00379 96 4XY 0.00546 97 4XZ 0.01077 98 4YZ 0.00647 99 11 C 1S 1.99223 100 2S 0.68010 101 2PX 0.69711 102 2PY 0.68298 103 2PZ 0.71298 104 3S 0.59657 105 3PX 0.29641 106 3PY 0.27492 107 3PZ 0.31778 108 4XX 0.00155 109 4YY -0.00242 110 4ZZ 0.00533 111 4XY 0.00710 112 4XZ 0.00687 113 4YZ 0.00696 114 12 C 1S 1.99223 115 2S 0.68010 116 2PX 0.69711 117 2PY 0.68298 118 2PZ 0.71298 119 3S 0.59657 120 3PX 0.29641 121 3PY 0.27492 122 3PZ 0.31778 123 4XX 0.00155 124 4YY -0.00242 125 4ZZ 0.00533 126 4XY 0.00710 127 4XZ 0.00687 128 4YZ 0.00696 129 13 C 1S 1.99291 130 2S 0.68139 131 2PX 0.68370 132 2PY 0.72317 133 2PZ 0.69257 134 3S 0.58887 135 3PX 0.23186 136 3PY 0.29443 137 3PZ 0.23490 138 4XX -0.00571 139 4YY 0.01097 140 4ZZ -0.00379 141 4XY 0.00546 142 4XZ 0.01077 143 4YZ 0.00647 144 14 C 1S 1.99210 145 2S 0.70555 146 2PX 0.57244 147 2PY 0.76837 148 2PZ 0.71952 149 3S 0.52502 150 3PX 0.42257 151 3PY 0.19649 152 3PZ 0.20269 153 4XX -0.02404 154 4YY 0.00293 155 4ZZ 0.00779 156 4XY 0.00574 157 4XZ 0.00254 158 4YZ 0.01428 159 15 C 1S 1.99210 160 2S 0.70555 161 2PX 0.57244 162 2PY 0.76837 163 2PZ 0.71952 164 3S 0.52502 165 3PX 0.42257 166 3PY 0.19649 167 3PZ 0.20269 168 4XX -0.02404 169 4YY 0.00293 170 4ZZ 0.00779 171 4XY 0.00574 172 4XZ 0.00254 173 4YZ 0.01428 174 16 H 1S 0.53453 175 2S 0.33361 176 17 H 1S 0.53121 177 2S 0.33292 178 18 H 1S 0.53121 179 2S 0.33292 180 19 H 1S 0.53453 181 2S 0.33361 182 20 H 1S 0.53063 183 2S 0.33829 184 21 H 1S 0.53063 185 2S 0.33829 186 22 H 1S 0.53091 187 2S 0.32221 188 23 H 1S 0.53091 189 2S 0.32221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.639604 -0.059601 -0.059601 0.358832 0.006308 0.006308 2 C -0.059601 4.892628 0.331143 0.001235 0.365725 -0.034798 3 C -0.059601 0.331143 4.892628 0.001235 -0.034798 0.365725 4 H 0.358832 0.001235 0.001235 0.673620 -0.000527 -0.000527 5 H 0.006308 0.365725 -0.034798 -0.000527 0.627301 -0.005568 6 H 0.006308 -0.034798 0.365725 -0.000527 -0.005568 0.627301 7 H 0.364983 0.003252 0.003252 -0.069858 0.000260 0.000260 8 O 0.264797 -0.036360 0.246286 -0.049626 0.002296 -0.041649 9 O 0.264797 0.246286 -0.036360 -0.049626 -0.041649 0.002296 10 C 0.000408 -0.048107 0.343219 0.002649 0.002838 -0.064674 11 C -0.000047 -0.016249 -0.033795 -0.000086 0.000491 0.000160 12 C -0.000047 -0.033795 -0.016249 -0.000086 0.000160 0.000491 13 C 0.000408 0.343219 -0.048107 0.002649 -0.064674 0.002838 14 C 0.001171 -0.026687 -0.028431 0.001422 0.005960 0.000872 15 C 0.001171 -0.028431 -0.026687 0.001422 0.000872 0.005960 16 H -0.000365 0.005480 -0.037270 0.000090 -0.000193 -0.003932 17 H -0.000008 0.001435 -0.005205 -0.000003 -0.000441 0.006535 18 H -0.000008 -0.005205 0.001435 -0.000003 0.006535 -0.000441 19 H -0.000365 -0.037270 0.005480 0.000090 -0.003932 -0.000193 20 H -0.000082 0.002309 0.000063 0.000313 -0.000173 0.000019 21 H -0.000082 0.000063 0.002309 0.000313 0.000019 -0.000173 22 H 0.000002 0.000220 0.003783 0.000001 0.000020 -0.000230 23 H 0.000002 0.003783 0.000220 0.000001 -0.000230 0.000020 7 8 9 10 11 12 1 C 0.364983 0.264797 0.264797 0.000408 -0.000047 -0.000047 2 C 0.003252 -0.036360 0.246286 -0.048107 -0.016249 -0.033795 3 C 0.003252 0.246286 -0.036360 0.343219 -0.033795 -0.016249 4 H -0.069858 -0.049626 -0.049626 0.002649 -0.000086 -0.000086 5 H 0.000260 0.002296 -0.041649 0.002838 0.000491 0.000160 6 H 0.000260 -0.041649 0.002296 -0.064674 0.000160 0.000491 7 H 0.627352 -0.034085 -0.034085 -0.000444 0.000014 0.000014 8 O -0.034085 8.247639 -0.048661 -0.049862 0.002811 0.000215 9 O -0.034085 -0.048661 8.247639 0.000024 0.000215 0.002811 10 C -0.000444 -0.049862 0.000024 5.082384 0.327552 -0.043914 11 C 0.000014 0.002811 0.000215 0.327552 5.111681 0.351543 12 C 0.000014 0.000215 0.002811 -0.043914 0.351543 5.111681 13 C -0.000444 0.000024 -0.049862 0.008009 -0.043914 0.327552 14 C 0.000368 -0.000935 0.005344 -0.045469 -0.030771 -0.029883 15 C 0.000368 0.005344 -0.000935 0.360505 -0.029883 -0.030771 16 H -0.000004 0.000432 -0.000065 0.369219 -0.036562 0.005288 17 H 0.000000 0.000069 0.000001 -0.036319 0.360620 -0.032473 18 H 0.000000 0.000001 0.000069 0.001133 -0.032473 0.360620 19 H -0.000004 -0.000065 0.000432 0.000148 0.005288 -0.036562 20 H -0.000003 -0.000027 0.000132 0.005446 -0.000116 0.003026 21 H -0.000003 0.000132 -0.000027 -0.042708 0.003026 -0.000116 22 H 0.000000 -0.000061 0.000001 -0.025572 0.367223 -0.030269 23 H 0.000000 0.000001 -0.000061 0.001518 -0.030269 0.367223 13 14 15 16 17 18 1 C 0.000408 0.001171 0.001171 -0.000365 -0.000008 -0.000008 2 C 0.343219 -0.026687 -0.028431 0.005480 0.001435 -0.005205 3 C -0.048107 -0.028431 -0.026687 -0.037270 -0.005205 0.001435 4 H 0.002649 0.001422 0.001422 0.000090 -0.000003 -0.000003 5 H -0.064674 0.005960 0.000872 -0.000193 -0.000441 0.006535 6 H 0.002838 0.000872 0.005960 -0.003932 0.006535 -0.000441 7 H -0.000444 0.000368 0.000368 -0.000004 0.000000 0.000000 8 O 0.000024 -0.000935 0.005344 0.000432 0.000069 0.000001 9 O -0.049862 0.005344 -0.000935 -0.000065 0.000001 0.000069 10 C 0.008009 -0.045469 0.360505 0.369219 -0.036319 0.001133 11 C -0.043914 -0.030771 -0.029883 -0.036562 0.360620 -0.032473 12 C 0.327552 -0.029883 -0.030771 0.005288 -0.032473 0.360620 13 C 5.082384 0.360505 -0.045469 0.000148 0.001133 -0.036319 14 C 0.360505 4.941697 0.664726 0.006232 0.000968 0.005205 15 C -0.045469 0.664726 4.941697 -0.036686 0.005205 0.000968 16 H 0.000148 0.006232 -0.036686 0.606830 -0.001858 -0.000157 17 H 0.001133 0.000968 0.005205 -0.001858 0.605968 -0.008683 18 H -0.036319 0.005205 0.000968 -0.000157 -0.008683 0.605968 19 H 0.369219 -0.036686 0.006232 0.000001 -0.000157 -0.001858 20 H -0.042708 0.367828 -0.047095 -0.000137 0.000018 -0.000170 21 H 0.005446 -0.047095 0.367828 -0.005661 -0.000170 0.000018 22 H 0.001518 0.002201 -0.004543 -0.002562 -0.036783 0.004279 23 H -0.025572 -0.004543 0.002201 -0.000133 0.004279 -0.036783 19 20 21 22 23 1 C -0.000365 -0.000082 -0.000082 0.000002 0.000002 2 C -0.037270 0.002309 0.000063 0.000220 0.003783 3 C 0.005480 0.000063 0.002309 0.003783 0.000220 4 H 0.000090 0.000313 0.000313 0.000001 0.000001 5 H -0.003932 -0.000173 0.000019 0.000020 -0.000230 6 H -0.000193 0.000019 -0.000173 -0.000230 0.000020 7 H -0.000004 -0.000003 -0.000003 0.000000 0.000000 8 O -0.000065 -0.000027 0.000132 -0.000061 0.000001 9 O 0.000432 0.000132 -0.000027 0.000001 -0.000061 10 C 0.000148 0.005446 -0.042708 -0.025572 0.001518 11 C 0.005288 -0.000116 0.003026 0.367223 -0.030269 12 C -0.036562 0.003026 -0.000116 -0.030269 0.367223 13 C 0.369219 -0.042708 0.005446 0.001518 -0.025572 14 C -0.036686 0.367828 -0.047095 0.002201 -0.004543 15 C 0.006232 -0.047095 0.367828 -0.004543 0.002201 16 H 0.000001 -0.000137 -0.005661 -0.002562 -0.000133 17 H -0.000157 0.000018 -0.000170 -0.036783 0.004279 18 H -0.001858 -0.000170 0.000018 0.004279 -0.036783 19 H 0.606830 -0.005661 -0.000137 -0.000133 -0.002562 20 H -0.005661 0.592201 -0.006758 -0.000009 0.000506 21 H -0.000137 -0.006758 0.592201 0.000506 -0.000009 22 H -0.000133 -0.000009 0.000506 0.583397 -0.009863 23 H -0.002562 0.000506 -0.000009 -0.009863 0.583397 Mulliken charges: 1 1 C 0.211413 2 C 0.129725 3 C 0.129725 4 H 0.126466 5 H 0.133402 6 H 0.133402 7 H 0.138806 8 O -0.508717 9 O -0.508717 10 C -0.147984 11 C -0.276459 12 C -0.276459 13 C -0.147984 14 C -0.113997 15 C -0.113997 16 H 0.131865 17 H 0.135870 18 H 0.135870 19 H 0.131865 20 H 0.131078 21 H 0.131078 22 H 0.146875 23 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476685 2 C 0.263127 3 C 0.263126 8 O -0.508717 9 O -0.508717 10 C -0.016118 11 C 0.006286 12 C 0.006286 13 C -0.016118 14 C 0.017080 15 C 0.017080 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3699 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7030 YYYY= -445.6095 ZZZZ= -349.6682 XXXY= 0.0000 XXXZ= 5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3189 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749065968705D+02 E-N=-2.515053727233D+03 KE= 4.960199762100D+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 -10.237543 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 -1.079003 2.271090 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487951 18 O -0.639410 1.697250 19 O -0.613844 1.655552 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004351 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455072 26 O -0.463443 1.149509 27 O -0.438168 1.470879 28 O -0.425412 1.185421 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552676 32 O -0.380534 1.272570 33 O -0.377141 1.418574 34 O -0.348714 1.567192 35 O -0.344940 1.574092 36 O -0.325571 2.237099 37 O -0.309059 1.459704 38 O -0.302317 1.580020 39 O -0.261940 1.612200 40 O -0.257652 2.138168 41 O -0.232181 1.732972 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288860 45 V 0.116761 0.925706 46 V 0.126804 1.647547 47 V 0.139418 1.036996 48 V 0.145294 1.227537 49 V 0.145501 1.326037 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462193 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720897 57 V 0.211610 1.642444 58 V 0.224738 1.678890 59 V 0.228397 1.345010 60 V 0.238405 2.262707 61 V 0.239834 1.342929 62 V 0.256817 1.671847 63 V 0.284357 1.908819 64 V 0.316901 2.134025 65 V 0.344927 1.940991 66 V 0.412314 2.084269 67 V 0.414580 2.306707 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955145 71 V 0.535600 1.884535 72 V 0.540798 2.627002 73 V 0.559944 2.117060 74 V 0.564685 2.336885 75 V 0.581442 1.864690 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488708 79 V 0.637086 2.072860 80 V 0.639006 2.727390 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258101 84 V 0.708335 2.306678 85 V 0.730288 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417483 88 V 0.802982 2.483145 89 V 0.817738 2.356044 90 V 0.825674 2.815878 91 V 0.838850 2.570426 92 V 0.841881 2.706110 93 V 0.854249 2.520584 94 V 0.856024 2.398287 95 V 0.857284 2.699937 96 V 0.876615 2.743623 97 V 0.888611 2.396605 98 V 0.889501 2.818865 99 V 0.899358 2.612436 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948392 2.792774 103 V 0.962358 2.762709 104 V 0.964048 2.503742 105 V 0.977223 2.597606 106 V 1.008643 2.595916 107 V 1.070069 2.655762 108 V 1.107316 2.604106 109 V 1.108402 2.749579 110 V 1.147202 2.600383 111 V 1.178598 2.470603 112 V 1.195584 2.769836 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421369 116 V 1.300879 2.671123 117 V 1.385273 2.960372 118 V 1.393040 2.854090 119 V 1.479628 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618787 2.806168 124 V 1.636165 2.820495 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707862 2.953003 128 V 1.712531 3.023376 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038214 132 V 1.798944 3.075327 133 V 1.834616 3.160420 134 V 1.851492 3.053070 135 V 1.865302 3.147533 136 V 1.878027 3.566525 137 V 1.928308 3.416691 138 V 1.957435 3.268099 139 V 1.959292 3.421996 140 V 1.999322 3.447043 141 V 2.013071 3.952857 142 V 2.026601 3.614266 143 V 2.043206 3.410307 144 V 2.045762 3.629209 145 V 2.059921 3.704473 146 V 2.110503 3.472697 147 V 2.117961 3.452024 148 V 2.137188 3.626204 149 V 2.218587 3.817085 150 V 2.222344 3.630894 151 V 2.245368 3.718472 152 V 2.250940 3.954217 153 V 2.282063 3.635582 154 V 2.285166 3.656064 155 V 2.310644 3.676154 156 V 2.364173 3.797311 157 V 2.417373 3.754906 158 V 2.420580 3.906935 159 V 2.446787 3.920773 160 V 2.454273 3.866002 161 V 2.483783 3.936186 162 V 2.494379 3.967505 163 V 2.546862 4.033791 164 V 2.589886 4.107256 165 V 2.630359 4.334966 166 V 2.667282 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205269 171 V 2.743157 4.380078 172 V 2.819706 4.336332 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567134 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145816 5.105370 179 V 4.028667 10.807891 180 V 4.182260 10.211086 181 V 4.204133 10.679777 182 V 4.275298 10.184720 183 V 4.293749 10.399080 184 V 4.418462 10.691717 185 V 4.422060 10.511255 186 V 4.564749 10.565206 187 V 4.570099 10.684285 188 V 4.723816 11.154861 189 V 4.981174 11.893036 Total kinetic energy from orbitals= 4.960199762100D+02 1\1\GINC-CX1-102-4-4\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\20-Oct-2 017\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint\\Title Card Required\\0,1\C,-2.301554529,0.00036 22733,0.2855766819\C,-0.397627038,-0.7770988069,-0.7606811594\C,-0.397 4422858,0.7767033572,-0.761177015\H,-2.2000781234,0.0006985957,1.38062 92161\H,-0.3066577569,-1.1883328626,-1.7736685995\H,-0.3063769162,1.18 72690327,-1.7744269313\H,-3.3620053408,0.0003996214,0.0057125109\O,-1. 6836204278,1.1439376684,-0.2698247305\O,-1.6838933959,-1.1437134239,-0 .269097269\C,0.7745085507,1.2944954312,0.1099172079\C,2.077363945,0.77 7558509,-0.5686319393\C,2.077178635,-0.778421138,-0.5681340415\C,0.774 1997002,-1.2946133684,0.1107448796\C,0.6752736992,-0.668982628,1.48260 13921\C,0.6754335525,0.6697655028,1.4821734545\H,0.7558277392,2.387755 8841,0.1437160926\H,2.1375881493,1.1677624359,-1.5925987304\H,2.137310 6138,-1.169294678,-1.5918508257\H,0.7552581744,-2.3878475077,0.1452426 259\H,0.6096176853,-1.2770793157,2.3807753764\H,0.6099227834,1.2784519 805,2.3799584535\H,2.9446173347,1.169374748,-0.0287375072\H,2.94433825 11,-1.1700983111,-0.0279881426\\Version=ES64L-G09RevD.01\State=1-A\HF= -500.5857096\RMSD=4.103e-09\RMSF=2.645e-05\Dipole=0.6591701,-0.0000679 ,0.0345944\Quadrupole=-0.7084792,-1.3341048,2.0425841,-0.0005358,-1.44 84945,0.0012455\PG=C01 [X(C9H12O2)]\\@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 45 minutes 3.9 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 20 13:26:14 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. C,0,-2.301554529,0.0003622733,0.2855766819 C,0,-0.397627038,-0.7770988069,-0.7606811594 C,0,-0.3974422858,0.7767033572,-0.761177015 H,0,-2.2000781234,0.0006985957,1.3806292161 H,0,-0.3066577569,-1.1883328626,-1.7736685995 H,0,-0.3063769162,1.1872690327,-1.7744269313 H,0,-3.3620053408,0.0003996214,0.0057125109 O,0,-1.6836204278,1.1439376684,-0.2698247305 O,0,-1.6838933959,-1.1437134239,-0.269097269 C,0,0.7745085507,1.2944954312,0.1099172079 C,0,2.077363945,0.777558509,-0.5686319393 C,0,2.077178635,-0.778421138,-0.5681340415 C,0,0.7741997002,-1.2946133684,0.1107448796 C,0,0.6752736992,-0.668982628,1.4826013921 C,0,0.6754335525,0.6697655028,1.4821734545 H,0,0.7558277392,2.3877558841,0.1437160926 H,0,2.1375881493,1.1677624359,-1.5925987304 H,0,2.1373106138,-1.169294678,-1.5918508257 H,0,0.7552581744,-2.3878475077,0.1452426259 H,0,0.6096176853,-1.2770793157,2.3807753764 H,0,0.6099227834,1.2784519805,2.3799584535 H,0,2.9446173347,1.169374748,-0.0287375072 H,0,2.9443382511,-1.1700983111,-0.0279881426 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0968 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4135 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4135 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5538 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0971 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.425 calculate D2E/DX2 analytically ! ! R8 R(2,13) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.425 calculate D2E/DX2 analytically ! ! R11 R(3,10) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5573 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.511 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0939 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.556 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0974 calculate D2E/DX2 analytically ! ! R17 R(11,22) 1.0941 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5573 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.0974 calculate D2E/DX2 analytically ! ! R20 R(12,23) 1.0941 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.511 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0939 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3387 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0867 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0867 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0783 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.5274 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.5274 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.8078 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.8077 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.0349 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.9964 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 104.9215 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 109.5189 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 107.2745 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 109.3555 calculate D2E/DX2 analytically ! ! A12 A(9,2,13) 113.7505 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 111.9964 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 104.9215 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 109.5189 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 107.2745 calculate D2E/DX2 analytically ! ! A17 A(6,3,10) 109.3555 calculate D2E/DX2 analytically ! ! A18 A(8,3,10) 113.7504 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 108.7576 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 108.7576 calculate D2E/DX2 analytically ! ! A21 A(3,10,11) 106.0767 calculate D2E/DX2 analytically ! ! A22 A(3,10,15) 108.8344 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 109.7826 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 108.2598 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 111.0691 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 112.5824 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 109.3727 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 109.5385 calculate D2E/DX2 analytically ! ! A29 A(10,11,22) 109.2239 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 110.8462 calculate D2E/DX2 analytically ! ! A31 A(12,11,22) 110.98 calculate D2E/DX2 analytically ! ! A32 A(17,11,22) 106.8328 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 109.3727 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 110.8462 calculate D2E/DX2 analytically ! ! A35 A(11,12,23) 110.98 calculate D2E/DX2 analytically ! ! A36 A(13,12,18) 109.5385 calculate D2E/DX2 analytically ! ! A37 A(13,12,23) 109.2239 calculate D2E/DX2 analytically ! ! A38 A(18,12,23) 106.8328 calculate D2E/DX2 analytically ! ! A39 A(2,13,12) 106.0767 calculate D2E/DX2 analytically ! ! A40 A(2,13,14) 108.8345 calculate D2E/DX2 analytically ! ! A41 A(2,13,19) 109.7826 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 108.2598 calculate D2E/DX2 analytically ! ! A43 A(12,13,19) 111.0691 calculate D2E/DX2 analytically ! ! A44 A(14,13,19) 112.5824 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 114.4404 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 121.5122 calculate D2E/DX2 analytically ! ! A47 A(15,14,20) 124.0474 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 114.4404 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 121.5122 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 124.0474 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 99.5669 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -139.4504 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -21.4767 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -99.5668 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 139.4505 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 21.4767 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 116.0457 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,10) -121.4959 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -116.0455 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0001 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 122.4586 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,6) 121.496 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,8) -122.4584 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,10) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -12.863 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -132.1246 calculate D2E/DX2 analytically ! ! D18 D(13,2,9,1) 106.8087 calculate D2E/DX2 analytically ! ! D19 D(3,2,13,12) -62.0681 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,14) 54.2165 calculate D2E/DX2 analytically ! ! D21 D(3,2,13,19) 177.8494 calculate D2E/DX2 analytically ! ! D22 D(5,2,13,12) 61.0055 calculate D2E/DX2 analytically ! ! D23 D(5,2,13,14) 177.2901 calculate D2E/DX2 analytically ! ! D24 D(5,2,13,19) -59.077 calculate D2E/DX2 analytically ! ! D25 D(9,2,13,12) -179.0981 calculate D2E/DX2 analytically ! ! D26 D(9,2,13,14) -62.8136 calculate D2E/DX2 analytically ! ! D27 D(9,2,13,19) 60.8194 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 12.8628 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 132.1244 calculate D2E/DX2 analytically ! ! D30 D(10,3,8,1) -106.8089 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,11) 62.068 calculate D2E/DX2 analytically ! ! D32 D(2,3,10,15) -54.2166 calculate D2E/DX2 analytically ! ! D33 D(2,3,10,16) -177.8495 calculate D2E/DX2 analytically ! ! D34 D(6,3,10,11) -61.0056 calculate D2E/DX2 analytically ! ! D35 D(6,3,10,15) -177.2902 calculate D2E/DX2 analytically ! ! D36 D(6,3,10,16) 59.0769 calculate D2E/DX2 analytically ! ! D37 D(8,3,10,11) 179.098 calculate D2E/DX2 analytically ! ! D38 D(8,3,10,15) 62.8134 calculate D2E/DX2 analytically ! ! D39 D(8,3,10,16) -60.8195 calculate D2E/DX2 analytically ! ! D40 D(3,10,11,12) -61.9709 calculate D2E/DX2 analytically ! ! D41 D(3,10,11,17) 59.7006 calculate D2E/DX2 analytically ! ! D42 D(3,10,11,22) 176.3908 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,12) 54.7007 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,17) 176.3722 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,22) -66.9376 calculate D2E/DX2 analytically ! ! D46 D(16,10,11,12) 178.7878 calculate D2E/DX2 analytically ! ! D47 D(16,10,11,17) -59.5407 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,22) 57.1495 calculate D2E/DX2 analytically ! ! D49 D(3,10,15,14) 57.1265 calculate D2E/DX2 analytically ! ! D50 D(3,10,15,21) -122.8248 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,14) -57.749 calculate D2E/DX2 analytically ! ! D52 D(11,10,15,21) 122.2998 calculate D2E/DX2 analytically ! ! D53 D(16,10,15,14) 179.0751 calculate D2E/DX2 analytically ! ! D54 D(16,10,15,21) -0.8762 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,18) 120.8797 calculate D2E/DX2 analytically ! ! D57 D(10,11,12,23) -120.5731 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,13) -120.8796 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,18) 0.0 calculate D2E/DX2 analytically ! ! D60 D(17,11,12,23) 118.5473 calculate D2E/DX2 analytically ! ! D61 D(22,11,12,13) 120.5732 calculate D2E/DX2 analytically ! ! D62 D(22,11,12,18) -118.5472 calculate D2E/DX2 analytically ! ! D63 D(22,11,12,23) 0.0 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,2) 61.9709 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,14) -54.7007 calculate D2E/DX2 analytically ! ! D66 D(11,12,13,19) -178.7879 calculate D2E/DX2 analytically ! ! D67 D(18,12,13,2) -59.7006 calculate D2E/DX2 analytically ! ! D68 D(18,12,13,14) -176.3722 calculate D2E/DX2 analytically ! ! D69 D(18,12,13,19) 59.5407 calculate D2E/DX2 analytically ! ! D70 D(23,12,13,2) -176.3908 calculate D2E/DX2 analytically ! ! D71 D(23,12,13,14) 66.9376 calculate D2E/DX2 analytically ! ! D72 D(23,12,13,19) -57.1495 calculate D2E/DX2 analytically ! ! D73 D(2,13,14,15) -57.1265 calculate D2E/DX2 analytically ! ! D74 D(2,13,14,20) 122.8248 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 57.749 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) -122.2997 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,15) -179.0751 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,20) 0.8762 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,10) 0.0 calculate D2E/DX2 analytically ! ! D80 D(13,14,15,21) 179.9499 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,10) -179.9499 calculate D2E/DX2 analytically ! ! D82 D(20,14,15,21) 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 6 0 -2.301555 0.000362 0.285577 2 6 0 -0.397627 -0.777099 -0.760681 3 6 0 -0.397442 0.776703 -0.761177 4 1 0 -2.200078 0.000699 1.380629 5 1 0 -0.306658 -1.188333 -1.773669 6 1 0 -0.306377 1.187269 -1.774427 7 1 0 -3.362005 0.000400 0.005713 8 8 0 -1.683620 1.143938 -0.269825 9 8 0 -1.683893 -1.143713 -0.269097 10 6 0 0.774509 1.294495 0.109917 11 6 0 2.077364 0.777559 -0.568632 12 6 0 2.077179 -0.778421 -0.568134 13 6 0 0.774200 -1.294613 0.110745 14 6 0 0.675274 -0.668983 1.482601 15 6 0 0.675434 0.669766 1.482173 16 1 0 0.755828 2.387756 0.143716 17 1 0 2.137588 1.167762 -1.592599 18 1 0 2.137311 -1.169295 -1.591851 19 1 0 0.755258 -2.387848 0.145243 20 1 0 0.609618 -1.277079 2.380775 21 1 0 0.609923 1.278452 2.379958 22 1 0 2.944617 1.169375 -0.028738 23 1 0 2.944338 -1.170098 -0.027988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307388 0.000000 3 C 2.307389 1.553802 0.000000 4 H 1.099744 2.904997 2.904998 0.000000 5 H 3.103724 1.097056 2.212408 3.866320 0.000000 6 H 3.103723 2.212408 1.097056 3.866320 2.375602 7 H 1.096759 3.159019 3.159019 1.800131 3.730205 8 O 1.413534 2.363282 1.424971 2.073095 3.097912 9 O 1.413534 1.424971 2.363282 2.073095 2.040222 10 C 3.341826 2.534432 1.549317 3.483789 3.298674 11 C 4.528646 2.929065 2.482285 4.764414 3.316685 12 C 4.528645 2.482285 2.929066 4.764413 2.702595 13 C 3.341825 1.549317 2.534432 3.483786 2.174986 14 C 3.277560 2.489000 2.876677 2.954068 3.440524 15 C 3.277560 2.876677 2.489000 2.954070 3.875247 16 H 3.881670 3.487793 2.178154 3.995670 4.194479 17 H 4.959471 3.301801 2.696399 5.386787 3.399751 18 H 4.959471 2.696399 3.301802 5.386786 2.450796 19 H 3.881668 2.178154 3.487793 3.995666 2.499744 20 H 3.807445 3.336656 3.886394 3.244595 4.255213 21 H 3.807446 3.886395 3.336655 3.244598 4.917089 22 H 5.384023 3.936381 3.443838 5.460770 4.378854 23 H 5.384022 3.443838 3.936382 5.460768 3.690082 6 7 8 9 10 6 H 0.000000 7 H 3.730204 0.000000 8 O 2.040222 2.049531 0.000000 9 O 3.097910 2.049530 2.287651 0.000000 10 C 2.174986 4.335469 2.491841 3.483139 0.000000 11 C 2.702596 5.524544 3.790583 4.234154 1.557268 12 C 3.316688 5.524544 4.234154 3.790584 2.540411 13 C 3.298675 4.335468 3.483137 2.491841 2.589109 14 C 3.875247 4.350735 3.452833 2.976489 2.397781 15 C 3.440524 4.350736 2.976487 3.452836 1.511023 16 H 2.499744 4.761834 2.769297 4.312068 1.093942 17 H 2.450797 5.844901 4.043752 4.658143 2.184630 18 H 3.399755 5.844901 4.658145 4.043752 3.289910 19 H 4.194480 4.761833 4.312066 2.769297 3.682563 20 H 4.917089 4.800694 4.259806 3.507108 3.434674 21 H 4.255213 4.800695 3.507105 4.259809 2.276056 22 H 3.690083 6.414139 4.634582 5.179890 2.178130 23 H 4.378856 6.414138 5.179889 4.634583 3.286549 11 12 13 14 15 11 C 0.000000 12 C 1.555980 0.000000 13 C 2.540411 1.557268 0.000000 14 C 2.875047 2.486530 1.511023 0.000000 15 C 2.486530 2.875047 2.397781 1.338748 0.000000 16 H 2.201507 3.503909 3.682563 3.338076 2.179317 17 H 1.097449 2.200184 3.289909 3.868960 3.440948 18 H 2.200184 1.097449 2.184630 3.440948 3.868960 19 H 3.503909 2.201507 1.093942 2.179317 3.338076 20 H 3.882630 3.331435 2.276056 1.086650 2.145232 21 H 3.331436 3.882630 3.434674 2.145232 1.086650 22 H 1.094136 2.199388 3.286549 3.288407 2.771580 23 H 2.199388 1.094136 2.178130 2.771579 3.288406 16 17 18 19 20 16 H 0.000000 17 H 2.532279 0.000000 18 H 4.192052 2.337057 0.000000 19 H 4.775604 4.192051 2.532278 0.000000 20 H 4.296141 4.909139 4.257608 2.500525 0.000000 21 H 2.500525 4.257608 4.909139 4.296141 2.555531 22 H 2.510974 1.759818 2.926507 4.180597 4.152483 23 H 4.180596 2.926507 1.759818 2.510975 3.356264 21 22 23 21 H 0.000000 22 H 3.356265 0.000000 23 H 4.152481 2.339473 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 6 0 2.344554 0.000000 0.282750 2 6 0 0.440414 0.776902 -0.763536 3 6 0 0.440414 -0.776900 -0.763538 4 1 0 2.243203 0.000000 1.377815 5 1 0 0.349280 1.187803 -1.776644 6 1 0 0.349281 -1.187799 -1.776647 7 1 0 3.404972 -0.000001 0.002765 8 8 0 1.726692 -1.143826 -0.272216 9 8 0 1.726693 1.143826 -0.272217 10 6 0 -0.731376 -1.294555 0.107855 11 6 0 -2.034370 -0.777988 -0.570709 12 6 0 -2.034370 0.777991 -0.570706 13 6 0 -0.731375 1.294554 0.107859 14 6 0 -0.632217 0.669372 1.479903 15 6 0 -0.632218 -0.669376 1.479901 16 1 0 -0.712561 -2.387802 0.142000 17 1 0 -2.094666 -1.168525 -1.594545 18 1 0 -2.094666 1.168532 -1.594540 19 1 0 -0.712559 2.387802 0.142007 20 1 0 -0.566530 1.277762 2.377876 21 1 0 -0.566532 -1.277769 2.377872 22 1 0 -2.901515 -1.169736 -0.030591 23 1 0 -2.901514 1.169737 -0.030586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622967 1.0592403 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.430564053857 -0.000000325526 0.534320970831 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 C1 Shell 2 SP 3 bf 2 - 5 4.430564053857 -0.000000325526 0.534320970831 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 C1 Shell 3 SP 1 bf 6 - 9 4.430564053857 -0.000000325526 0.534320970831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.430564053857 -0.000000325526 0.534320970831 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.832261460219 1.468131587602 -1.442874814787 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 0.832261460219 1.468131587602 -1.442874814787 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 0.832261460219 1.468131587602 -1.442874814787 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.832261460219 1.468131587602 -1.442874814787 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.832261162005 -1.468129137515 -1.442877588633 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 C3 Shell 10 SP 3 bf 32 - 35 0.832261162005 -1.468129137515 -1.442877588633 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 C3 Shell 11 SP 1 bf 36 - 39 0.832261162005 -1.468129137515 -1.442877588633 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.832261162005 -1.468129137515 -1.442877588633 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.239038592524 -0.000000240388 2.603692422068 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.239038592524 -0.000000240388 2.603692422068 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.660042774142 2.244621781009 -3.357371094800 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 0.660042774142 2.244621781009 -3.357371094800 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.660045391238 -2.244615462023 -3.357375752292 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.660045391238 -2.244615462023 -3.357375752292 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.434465056794 -0.000001103172 0.005224725393 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.434465056794 -0.000001103172 0.005224725393 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.262974422432 -2.161517185056 -0.514414136990 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 O8 Shell 22 SP 3 bf 55 - 58 3.262974422432 -2.161517185056 -0.514414136990 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 O8 Shell 23 SP 1 bf 59 - 62 3.262974422432 -2.161517185056 -0.514414136990 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.262974422432 -2.161517185056 -0.514414136990 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.262976672772 2.161517116160 -0.514414934406 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 O9 Shell 26 SP 3 bf 70 - 73 3.262976672772 2.161517116160 -0.514414934406 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 O9 Shell 27 SP 1 bf 74 - 77 3.262976672772 2.161517116160 -0.514414934406 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.262976672772 2.161517116160 -0.514414934406 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.382100058894 -2.446353636848 0.203816962734 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 -1.382100058894 -2.446353636848 0.203816962734 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 -1.382100058894 -2.446353636848 0.203816962734 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.382100058894 -2.446353636848 0.203816962734 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.844402904871 -1.470184969627 -1.078483668373 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 C11 Shell 34 SP 3 bf 100 - 103 -3.844402904871 -1.470184969627 -1.078483668373 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 C11 Shell 35 SP 1 bf 104 - 107 -3.844402904871 -1.470184969627 -1.078483668373 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.844402904871 -1.470184969627 -1.078483668373 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -3.844402041268 1.470190603038 -1.078478344585 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 38 SP 3 bf 115 - 118 -3.844402041268 1.470190603038 -1.078478344585 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 39 SP 1 bf 119 - 122 -3.844402041268 1.470190603038 -1.078478344585 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -3.844402041268 1.470190603038 -1.078478344585 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.382097677865 2.446353207517 0.203824277287 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 C13 Shell 42 SP 3 bf 130 - 133 -1.382097677865 2.446353207517 0.203824277287 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 C13 Shell 43 SP 1 bf 134 - 137 -1.382097677865 2.446353207517 0.203824277287 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.382097677865 2.446353207517 0.203824277287 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.194717128765 1.264929583781 2.796611965096 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 46 SP 3 bf 145 - 148 -1.194717128765 1.264929583781 2.796611965096 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 47 SP 1 bf 149 - 152 -1.194717128765 1.264929583781 2.796611965096 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.194717128765 1.264929583781 2.796611965096 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -1.194718655267 -1.264937891646 2.796608231717 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 C15 Shell 50 SP 3 bf 160 - 163 -1.194718655267 -1.264937891646 2.796608231717 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 C15 Shell 51 SP 1 bf 164 - 167 -1.194718655267 -1.264937891646 2.796608231717 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -1.194718655267 -1.264937891646 2.796608231717 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -1.346545608729 -4.512291849318 0.268340867682 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -1.346545608729 -4.512291849318 0.268340867682 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -3.958344213186 -2.208192687673 -3.013252710717 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -3.958344213186 -2.208192687673 -3.013252710717 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -3.958344422532 2.208205471729 -3.013244582239 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -3.958344422532 2.208205471729 -3.013244582239 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -1.346541423048 4.512291205630 0.268354161466 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -1.346541423048 4.512291205630 0.268354161466 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -1.070587354476 2.414620506096 4.493534883221 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -1.070587354476 2.414620506096 4.493534883221 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.070590182594 -2.414634048958 4.493527691910 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.070590182594 -2.414634048958 4.493527691910 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.483069400332 -2.210480390821 -0.057807711362 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 -5.483069400332 -2.210480390821 -0.057807711362 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.483067226337 2.210483244402 -0.057798276889 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 -5.483067226337 2.210483244402 -0.057798276889 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 674.9065968705 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.585709605 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. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.28D-13 8.21D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.58D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 399 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 0.23840 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 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 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 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 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 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 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 -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 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 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 2 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 3 2PX 0.00000 -0.00019 -0.00080 0.00002 0.00000 4 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 6 3S -0.00002 -0.00295 -0.01382 0.00293 0.00000 7 3PX 0.00000 0.00061 0.00078 -0.00182 0.00000 8 3PY -0.00122 0.00001 0.00000 0.00000 0.00006 9 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 10 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 11 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 12 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 13 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00007 0.00005 0.00020 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S 0.00001 -0.00001 -0.00018 0.70225 -0.70253 17 2S 0.00011 0.00017 -0.00039 0.03514 -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 0.00006 -0.00002 0.00038 -0.00042 21 3S -0.00158 -0.00119 0.00121 -0.01053 0.02515 22 3PX -0.00142 -0.00073 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 C 1S -0.00001 -0.00001 -0.00018 0.70218 0.70259 32 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 33 2PX -0.00026 0.00021 0.00002 0.00041 0.00029 34 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 35 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 36 3S 0.00156 -0.00121 0.00121 -0.01053 -0.02515 37 3PX 0.00141 -0.00075 0.00080 0.00035 0.00035 38 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 39 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 40 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 41 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 42 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 43 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 44 4XZ -0.00005 0.00004 0.00014 0.00009 0.00008 45 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 46 4 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 47 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 48 5 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 49 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 50 6 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 51 2S 0.00002 0.00010 0.00025 0.00155 0.00120 52 7 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 53 2S 0.00000 0.00010 0.00232 0.00039 0.00000 54 8 O 1S -0.69731 0.70654 -0.00008 -0.00006 -0.00017 55 2S -0.01802 0.01833 -0.00003 -0.00006 -0.00059 56 2PX 0.00024 -0.00024 -0.00010 0.00009 0.00006 57 2PY -0.00059 0.00057 -0.00002 0.00001 -0.00003 58 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 59 3S -0.00948 0.00948 0.00131 0.00086 0.00504 60 3PX 0.00035 -0.00022 0.00064 -0.00051 -0.00128 61 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 62 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 63 4XX 0.00582 -0.00587 -0.00019 -0.00036 -0.00057 64 4YY 0.00580 -0.00596 -0.00050 -0.00002 -0.00045 65 4ZZ 0.00580 -0.00586 0.00001 -0.00012 -0.00035 66 4XY 0.00001 0.00000 -0.00017 0.00009 0.00012 67 4XZ 0.00000 -0.00004 -0.00016 -0.00021 -0.00028 68 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 69 9 O 1S 0.70653 0.69732 -0.00008 -0.00006 0.00017 70 2S 0.01825 0.01809 -0.00003 -0.00006 0.00059 71 2PX -0.00024 -0.00023 -0.00010 0.00009 -0.00006 72 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 73 2PZ 0.00006 0.00008 -0.00005 0.00006 0.00001 74 3S 0.00961 0.00935 0.00131 0.00086 -0.00504 75 3PX -0.00036 -0.00021 0.00064 -0.00051 0.00128 76 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 77 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 78 4XX -0.00589 -0.00579 -0.00019 -0.00036 0.00057 79 4YY -0.00588 -0.00588 -0.00050 -0.00002 0.00045 80 4ZZ -0.00587 -0.00578 0.00001 -0.00012 0.00035 81 4XY 0.00001 0.00000 0.00017 -0.00009 0.00012 82 4XZ 0.00000 -0.00004 -0.00016 -0.00021 0.00028 83 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 84 10 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 85 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 86 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 87 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 88 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 89 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 90 3PX 0.00017 -0.00030 -0.00020 0.00182 0.00267 91 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 92 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 93 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 94 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 95 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 96 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 97 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 98 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 99 11 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 100 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 101 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 102 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 103 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 104 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 105 3PX 0.00045 -0.00027 0.00025 0.00044 0.00097 106 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 107 3PZ -0.00013 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125 4ZZ 0.00533 126 4XY 0.00710 127 4XZ 0.00687 128 4YZ 0.00696 129 13 C 1S 1.99291 130 2S 0.68139 131 2PX 0.68370 132 2PY 0.72317 133 2PZ 0.69257 134 3S 0.58887 135 3PX 0.23186 136 3PY 0.29443 137 3PZ 0.23490 138 4XX -0.00571 139 4YY 0.01097 140 4ZZ -0.00379 141 4XY 0.00546 142 4XZ 0.01077 143 4YZ 0.00647 144 14 C 1S 1.99210 145 2S 0.70555 146 2PX 0.57244 147 2PY 0.76837 148 2PZ 0.71952 149 3S 0.52502 150 3PX 0.42257 151 3PY 0.19649 152 3PZ 0.20269 153 4XX -0.02404 154 4YY 0.00293 155 4ZZ 0.00779 156 4XY 0.00574 157 4XZ 0.00254 158 4YZ 0.01428 159 15 C 1S 1.99210 160 2S 0.70555 161 2PX 0.57244 162 2PY 0.76837 163 2PZ 0.71952 164 3S 0.52502 165 3PX 0.42257 166 3PY 0.19649 167 3PZ 0.20269 168 4XX -0.02404 169 4YY 0.00293 170 4ZZ 0.00779 171 4XY 0.00574 172 4XZ 0.00254 173 4YZ 0.01428 174 16 H 1S 0.53453 175 2S 0.33361 176 17 H 1S 0.53121 177 2S 0.33292 178 18 H 1S 0.53121 179 2S 0.33292 180 19 H 1S 0.53453 181 2S 0.33361 182 20 H 1S 0.53063 183 2S 0.33829 184 21 H 1S 0.53063 185 2S 0.33829 186 22 H 1S 0.53091 187 2S 0.32221 188 23 H 1S 0.53091 189 2S 0.32221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.639603 -0.059601 -0.059601 0.358833 0.006308 0.006308 2 C -0.059601 4.892628 0.331143 0.001235 0.365725 -0.034798 3 C -0.059601 0.331143 4.892629 0.001235 -0.034798 0.365725 4 H 0.358833 0.001235 0.001235 0.673621 -0.000527 -0.000527 5 H 0.006308 0.365725 -0.034798 -0.000527 0.627301 -0.005568 6 H 0.006308 -0.034798 0.365725 -0.000527 -0.005568 0.627301 7 H 0.364983 0.003252 0.003252 -0.069858 0.000260 0.000260 8 O 0.264797 -0.036360 0.246286 -0.049626 0.002296 -0.041649 9 O 0.264797 0.246286 -0.036360 -0.049626 -0.041649 0.002296 10 C 0.000408 -0.048107 0.343219 0.002649 0.002838 -0.064674 11 C -0.000047 -0.016249 -0.033795 -0.000086 0.000491 0.000160 12 C -0.000047 -0.033795 -0.016249 -0.000086 0.000160 0.000491 13 C 0.000408 0.343219 -0.048107 0.002649 -0.064674 0.002838 14 C 0.001171 -0.026687 -0.028431 0.001422 0.005960 0.000872 15 C 0.001171 -0.028431 -0.026687 0.001422 0.000872 0.005960 16 H -0.000365 0.005480 -0.037270 0.000090 -0.000193 -0.003932 17 H -0.000008 0.001435 -0.005205 -0.000003 -0.000441 0.006535 18 H -0.000008 -0.005205 0.001435 -0.000003 0.006535 -0.000441 19 H -0.000365 -0.037270 0.005480 0.000090 -0.003932 -0.000193 20 H -0.000082 0.002309 0.000063 0.000313 -0.000173 0.000019 21 H -0.000082 0.000063 0.002309 0.000313 0.000019 -0.000173 22 H 0.000002 0.000220 0.003783 0.000001 0.000020 -0.000230 23 H 0.000002 0.003783 0.000220 0.000001 -0.000230 0.000020 7 8 9 10 11 12 1 C 0.364983 0.264797 0.264797 0.000408 -0.000047 -0.000047 2 C 0.003252 -0.036360 0.246286 -0.048107 -0.016249 -0.033795 3 C 0.003252 0.246286 -0.036360 0.343219 -0.033795 -0.016249 4 H -0.069858 -0.049626 -0.049626 0.002649 -0.000086 -0.000086 5 H 0.000260 0.002296 -0.041649 0.002838 0.000491 0.000160 6 H 0.000260 -0.041649 0.002296 -0.064674 0.000160 0.000491 7 H 0.627353 -0.034085 -0.034085 -0.000444 0.000014 0.000014 8 O -0.034085 8.247639 -0.048661 -0.049862 0.002811 0.000215 9 O -0.034085 -0.048661 8.247639 0.000024 0.000215 0.002811 10 C -0.000444 -0.049862 0.000024 5.082383 0.327552 -0.043914 11 C 0.000014 0.002811 0.000215 0.327552 5.111681 0.351543 12 C 0.000014 0.000215 0.002811 -0.043914 0.351543 5.111681 13 C -0.000444 0.000024 -0.049862 0.008009 -0.043914 0.327552 14 C 0.000368 -0.000935 0.005344 -0.045469 -0.030771 -0.029883 15 C 0.000368 0.005344 -0.000935 0.360505 -0.029883 -0.030771 16 H -0.000004 0.000432 -0.000065 0.369219 -0.036562 0.005288 17 H 0.000000 0.000069 0.000001 -0.036319 0.360620 -0.032473 18 H 0.000000 0.000001 0.000069 0.001133 -0.032473 0.360620 19 H -0.000004 -0.000065 0.000432 0.000148 0.005288 -0.036562 20 H -0.000003 -0.000027 0.000132 0.005446 -0.000116 0.003026 21 H -0.000003 0.000132 -0.000027 -0.042708 0.003026 -0.000116 22 H 0.000000 -0.000061 0.000001 -0.025572 0.367223 -0.030269 23 H 0.000000 0.000001 -0.000061 0.001518 -0.030269 0.367223 13 14 15 16 17 18 1 C 0.000408 0.001171 0.001171 -0.000365 -0.000008 -0.000008 2 C 0.343219 -0.026687 -0.028431 0.005480 0.001435 -0.005205 3 C -0.048107 -0.028431 -0.026687 -0.037270 -0.005205 0.001435 4 H 0.002649 0.001422 0.001422 0.000090 -0.000003 -0.000003 5 H -0.064674 0.005960 0.000872 -0.000193 -0.000441 0.006535 6 H 0.002838 0.000872 0.005960 -0.003932 0.006535 -0.000441 7 H -0.000444 0.000368 0.000368 -0.000004 0.000000 0.000000 8 O 0.000024 -0.000935 0.005344 0.000432 0.000069 0.000001 9 O -0.049862 0.005344 -0.000935 -0.000065 0.000001 0.000069 10 C 0.008009 -0.045469 0.360505 0.369219 -0.036319 0.001133 11 C -0.043914 -0.030771 -0.029883 -0.036562 0.360620 -0.032473 12 C 0.327552 -0.029883 -0.030771 0.005288 -0.032473 0.360620 13 C 5.082383 0.360505 -0.045469 0.000148 0.001133 -0.036319 14 C 0.360505 4.941697 0.664726 0.006232 0.000968 0.005205 15 C -0.045469 0.664726 4.941697 -0.036686 0.005205 0.000968 16 H 0.000148 0.006232 -0.036686 0.606830 -0.001858 -0.000157 17 H 0.001133 0.000968 0.005205 -0.001858 0.605968 -0.008683 18 H -0.036319 0.005205 0.000968 -0.000157 -0.008683 0.605968 19 H 0.369219 -0.036686 0.006232 0.000001 -0.000157 -0.001858 20 H -0.042708 0.367828 -0.047095 -0.000137 0.000018 -0.000170 21 H 0.005446 -0.047095 0.367828 -0.005661 -0.000170 0.000018 22 H 0.001518 0.002201 -0.004543 -0.002562 -0.036783 0.004279 23 H -0.025572 -0.004543 0.002201 -0.000133 0.004279 -0.036783 19 20 21 22 23 1 C -0.000365 -0.000082 -0.000082 0.000002 0.000002 2 C -0.037270 0.002309 0.000063 0.000220 0.003783 3 C 0.005480 0.000063 0.002309 0.003783 0.000220 4 H 0.000090 0.000313 0.000313 0.000001 0.000001 5 H -0.003932 -0.000173 0.000019 0.000020 -0.000230 6 H -0.000193 0.000019 -0.000173 -0.000230 0.000020 7 H -0.000004 -0.000003 -0.000003 0.000000 0.000000 8 O -0.000065 -0.000027 0.000132 -0.000061 0.000001 9 O 0.000432 0.000132 -0.000027 0.000001 -0.000061 10 C 0.000148 0.005446 -0.042708 -0.025572 0.001518 11 C 0.005288 -0.000116 0.003026 0.367223 -0.030269 12 C -0.036562 0.003026 -0.000116 -0.030269 0.367223 13 C 0.369219 -0.042708 0.005446 0.001518 -0.025572 14 C -0.036686 0.367828 -0.047095 0.002201 -0.004543 15 C 0.006232 -0.047095 0.367828 -0.004543 0.002201 16 H 0.000001 -0.000137 -0.005661 -0.002562 -0.000133 17 H -0.000157 0.000018 -0.000170 -0.036783 0.004279 18 H -0.001858 -0.000170 0.000018 0.004279 -0.036783 19 H 0.606830 -0.005661 -0.000137 -0.000133 -0.002562 20 H -0.005661 0.592201 -0.006758 -0.000009 0.000506 21 H -0.000137 -0.006758 0.592201 0.000506 -0.000009 22 H -0.000133 -0.000009 0.000506 0.583397 -0.009863 23 H -0.002562 0.000506 -0.000009 -0.009863 0.583397 Mulliken charges: 1 1 C 0.211413 2 C 0.129724 3 C 0.129724 4 H 0.126466 5 H 0.133402 6 H 0.133402 7 H 0.138806 8 O -0.508717 9 O -0.508717 10 C -0.147983 11 C -0.276459 12 C -0.276459 13 C -0.147983 14 C -0.113998 15 C -0.113997 16 H 0.131865 17 H 0.135870 18 H 0.135870 19 H 0.131865 20 H 0.131078 21 H 0.131078 22 H 0.146875 23 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476685 2 C 0.263126 3 C 0.263126 8 O -0.508717 9 O -0.508717 10 C -0.016118 11 C 0.006286 12 C 0.006286 13 C -0.016118 14 C 0.017080 15 C 0.017080 APT charges: 1 1 C 0.839485 2 C 0.434933 3 C 0.434933 4 H -0.093063 5 H -0.070861 6 H -0.070862 7 H -0.079992 8 O -0.688287 9 O -0.688287 10 C 0.049085 11 C 0.091032 12 C 0.091032 13 C 0.049085 14 C -0.035101 15 C -0.035100 16 H -0.043183 17 H -0.042335 18 H -0.042335 19 H -0.043183 20 H 0.011830 21 H 0.011830 22 H -0.040329 23 H -0.040329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.666430 2 C 0.364072 3 C 0.364071 8 O -0.688287 9 O -0.688287 10 C 0.005903 11 C 0.008369 12 C 0.008369 13 C 0.005902 14 C -0.023270 15 C -0.023270 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3699 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7031 YYYY= -445.6095 ZZZZ= -349.6682 XXXY= 0.0000 XXXZ= 5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3189 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749065968705D+02 E-N=-2.515053724635D+03 KE= 4.960199752960D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148003 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 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 -1.079003 2.271090 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655552 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004350 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455072 26 O -0.463443 1.149510 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552676 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567192 35 O -0.344939 1.574091 36 O -0.325571 2.237100 37 O -0.309059 1.459704 38 O -0.302317 1.580020 39 O -0.261940 1.612198 40 O -0.257652 2.138168 41 O -0.232181 1.732973 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288859 45 V 0.116761 0.925706 46 V 0.126804 1.647545 47 V 0.139418 1.036996 48 V 0.145294 1.227537 49 V 0.145501 1.326038 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462193 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720895 57 V 0.211610 1.642445 58 V 0.224738 1.678889 59 V 0.228397 1.345010 60 V 0.238405 2.262708 61 V 0.239834 1.342929 62 V 0.256817 1.671847 63 V 0.284357 1.908818 64 V 0.316901 2.134025 65 V 0.344927 1.940991 66 V 0.412314 2.084263 67 V 0.414580 2.306713 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955145 71 V 0.535600 1.884535 72 V 0.540798 2.627002 73 V 0.559944 2.117061 74 V 0.564685 2.336884 75 V 0.581442 1.864690 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488708 79 V 0.637086 2.072860 80 V 0.639006 2.727390 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258101 84 V 0.708335 2.306678 85 V 0.730287 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417483 88 V 0.802982 2.483145 89 V 0.817738 2.356044 90 V 0.825674 2.815878 91 V 0.838850 2.570426 92 V 0.841881 2.706110 93 V 0.854249 2.520584 94 V 0.856024 2.398287 95 V 0.857284 2.699937 96 V 0.876615 2.743623 97 V 0.888611 2.396605 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948392 2.792774 103 V 0.962358 2.762709 104 V 0.964048 2.503742 105 V 0.977223 2.597606 106 V 1.008643 2.595916 107 V 1.070069 2.655761 108 V 1.107316 2.604106 109 V 1.108402 2.749580 110 V 1.147202 2.600383 111 V 1.178598 2.470603 112 V 1.195584 2.769836 113 V 1.215935 2.252886 114 V 1.272006 2.385675 115 V 1.284792 2.421369 116 V 1.300879 2.671123 117 V 1.385273 2.960372 118 V 1.393040 2.854090 119 V 1.479628 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618787 2.806168 124 V 1.636165 2.820495 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707862 2.953003 128 V 1.712531 3.023376 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038214 132 V 1.798944 3.075327 133 V 1.834617 3.160420 134 V 1.851492 3.053070 135 V 1.865302 3.147533 136 V 1.878027 3.566525 137 V 1.928308 3.416691 138 V 1.957435 3.268099 139 V 1.959292 3.421996 140 V 1.999322 3.447043 141 V 2.013071 3.952858 142 V 2.026601 3.614266 143 V 2.043206 3.410306 144 V 2.045762 3.629209 145 V 2.059921 3.704473 146 V 2.110503 3.472697 147 V 2.117961 3.452024 148 V 2.137188 3.626204 149 V 2.218588 3.817085 150 V 2.222344 3.630894 151 V 2.245368 3.718472 152 V 2.250940 3.954217 153 V 2.282063 3.635583 154 V 2.285166 3.656064 155 V 2.310644 3.676154 156 V 2.364173 3.797311 157 V 2.417373 3.754906 158 V 2.420580 3.906935 159 V 2.446787 3.920773 160 V 2.454273 3.866002 161 V 2.483783 3.936186 162 V 2.494379 3.967505 163 V 2.546862 4.033791 164 V 2.589886 4.107256 165 V 2.630360 4.334966 166 V 2.667282 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205269 171 V 2.743157 4.380078 172 V 2.819706 4.336332 173 V 2.843540 4.520623 174 V 2.878589 4.677369 175 V 2.888332 4.567134 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145816 5.105370 179 V 4.028667 10.807891 180 V 4.182260 10.211086 181 V 4.204133 10.679777 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418462 10.691717 185 V 4.422060 10.511255 186 V 4.564749 10.565206 187 V 4.570099 10.684285 188 V 4.723816 11.154861 189 V 4.981174 11.893036 Total kinetic energy from orbitals= 4.960199752960D+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 --- -5.8987 -0.0008 -0.0005 -0.0002 8.7630 9.6998 Low frequencies --- 82.0106 179.8682 221.6550 Diagonal vibrational polarizability: 11.8387119 3.6652568 7.4611593 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 -- 82.0105 179.8635 221.6546 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1524 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 -0.19 0.00 0.21 0.00 -0.03 0.00 2 6 -0.03 -0.04 -0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 3 6 0.03 -0.04 0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 4 1 0.00 0.40 0.00 -0.64 0.00 0.16 0.00 -0.07 0.00 5 1 -0.18 -0.10 -0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 6 1 0.18 -0.10 0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 7 1 0.00 0.06 0.00 -0.09 0.00 0.62 0.00 0.01 0.00 8 8 -0.04 0.03 0.28 0.02 0.02 -0.07 0.03 -0.02 -0.05 9 8 0.04 0.03 -0.28 0.02 -0.02 -0.07 -0.03 -0.02 0.05 10 6 -0.06 -0.03 -0.07 0.03 0.00 -0.02 0.00 0.01 0.04 11 6 0.00 0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 12 6 0.00 0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 13 6 0.06 -0.03 0.07 0.03 0.00 -0.02 0.00 0.01 -0.04 14 6 0.06 -0.12 0.03 0.07 0.00 -0.02 0.03 0.07 -0.02 15 6 -0.06 -0.12 -0.03 0.07 0.00 -0.02 -0.03 0.07 0.02 16 1 -0.12 -0.04 -0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 17 1 0.10 0.22 -0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 18 1 -0.10 0.22 0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 19 1 0.12 -0.04 0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 20 1 0.10 -0.17 0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 21 1 -0.10 -0.17 -0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 22 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 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 -- 223.0792 340.8098 349.4032 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9130 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.00 0.12 0.00 0.08 0.00 0.02 2 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 0.08 -0.01 -0.04 3 6 0.00 0.00 -0.06 0.06 -0.18 0.05 0.08 0.01 -0.04 4 1 0.25 0.00 0.06 0.00 0.02 0.00 0.07 0.00 0.02 5 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 0.12 0.00 -0.04 6 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 0.12 0.00 -0.04 7 1 -0.04 0.00 -0.18 0.00 0.32 0.00 0.08 0.00 0.02 8 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 0.07 0.00 0.01 9 8 -0.10 0.02 0.20 -0.21 0.04 0.10 0.07 0.00 0.01 10 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 0.03 0.00 -0.07 11 6 -0.09 0.00 0.04 -0.04 0.16 0.04 -0.09 0.00 0.13 12 6 -0.09 0.00 0.04 0.04 0.16 -0.04 -0.09 0.00 0.13 13 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 0.03 0.00 -0.07 14 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 -0.12 0.00 -0.07 15 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 -0.12 0.00 -0.07 16 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 0.04 0.00 -0.08 17 1 -0.21 0.00 0.05 -0.16 0.12 0.06 -0.34 0.00 0.15 18 1 -0.21 0.00 0.05 0.16 0.12 -0.06 -0.34 0.00 0.15 19 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 0.04 0.00 -0.08 20 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 -0.37 0.00 -0.05 21 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 -0.37 0.00 -0.05 22 1 -0.02 0.00 0.14 -0.04 0.26 0.12 0.05 0.00 0.35 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 -- 408.3574 482.8102 568.3991 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.12 0.00 0.04 0.00 0.00 0.00 2 6 0.08 0.07 -0.05 0.03 0.00 0.10 -0.09 -0.04 0.08 3 6 -0.08 0.07 0.05 0.03 0.00 0.10 0.09 -0.04 -0.08 4 1 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.01 0.00 5 1 0.15 0.04 -0.06 0.04 -0.04 0.09 -0.21 0.03 0.12 6 1 -0.15 0.04 0.06 0.04 0.04 0.09 0.21 0.03 -0.12 7 1 0.00 -0.02 0.00 0.14 0.00 0.15 0.00 0.13 0.00 8 8 -0.05 0.10 -0.06 0.16 0.01 -0.05 0.10 -0.07 0.03 9 8 0.05 0.10 0.06 0.16 -0.01 -0.05 -0.10 -0.07 -0.03 10 6 -0.13 -0.05 0.05 -0.15 0.02 0.01 0.03 0.05 -0.16 11 6 -0.09 -0.12 -0.01 -0.19 0.01 -0.07 -0.04 -0.08 -0.04 12 6 0.09 -0.12 0.01 -0.19 -0.01 -0.07 0.04 -0.08 0.04 13 6 0.13 -0.05 -0.05 -0.15 -0.02 0.01 -0.03 0.05 0.16 14 6 0.26 -0.03 -0.05 0.03 0.00 0.00 0.14 0.16 0.14 15 6 -0.26 -0.03 0.05 0.03 0.00 0.00 -0.14 0.16 -0.14 16 1 -0.01 -0.05 0.04 -0.22 0.01 0.01 0.06 0.06 0.05 17 1 -0.05 -0.12 -0.02 -0.14 -0.02 -0.06 -0.30 -0.09 -0.03 18 1 0.05 -0.12 0.02 -0.14 0.02 -0.06 0.30 -0.09 0.03 19 1 0.01 -0.05 -0.04 -0.22 -0.01 0.01 -0.06 0.06 -0.05 20 1 0.52 0.00 -0.09 0.49 0.00 -0.03 0.29 0.03 0.22 21 1 -0.52 0.00 0.09 0.49 0.00 -0.03 -0.29 0.03 -0.22 22 1 -0.15 -0.06 -0.06 -0.18 -0.02 -0.08 0.10 -0.07 0.19 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 -- 641.3401 652.8395 733.9165 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.08 0.00 0.03 0.00 0.03 2 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 3 6 0.08 0.05 -0.19 0.06 0.09 0.06 -0.04 0.01 0.05 4 1 0.02 0.00 0.01 0.00 -0.04 0.00 0.06 0.00 0.03 5 1 0.07 0.17 -0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 6 1 0.07 -0.17 -0.10 0.00 0.05 0.08 -0.02 0.05 0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 8 8 -0.01 -0.01 0.03 0.04 -0.07 0.03 0.00 0.06 -0.01 9 8 -0.01 0.01 0.03 -0.04 -0.07 -0.03 0.00 -0.06 -0.01 10 6 0.02 0.30 0.00 0.15 0.07 0.03 0.01 -0.03 0.01 11 6 -0.12 0.04 -0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 12 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 13 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 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 6 0.04 0.01 0.23 -0.16 -0.10 0.07 0.13 0.00 -0.03 16 1 0.06 0.30 -0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 17 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 18 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 19 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 0.01 0.03 0.01 20 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 -0.66 -0.03 0.05 21 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 -0.66 0.03 0.05 22 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 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 -- 744.3317 791.6770 812.5846 Red. masses -- 7.1264 2.1582 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8495 4.4204 6.3662 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 2 6 -0.08 -0.14 -0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 3 6 -0.08 0.14 -0.03 -0.02 0.08 0.15 0.03 0.20 0.09 4 1 0.40 0.00 0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 5 1 0.00 -0.01 0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 6 1 0.00 0.01 0.02 -0.11 0.23 0.09 0.06 0.23 0.09 7 1 0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 8 8 -0.05 0.40 -0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 9 8 -0.05 -0.40 -0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 10 6 0.02 0.05 -0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 11 6 0.06 0.00 0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 12 6 0.06 0.00 0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 13 6 0.02 -0.05 -0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 14 6 -0.08 0.00 -0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 15 6 -0.08 0.00 -0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 16 1 0.13 0.05 -0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 17 1 0.01 -0.01 0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 18 1 0.01 0.01 0.03 -0.31 0.24 0.05 0.06 0.03 0.09 19 1 0.13 -0.05 -0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 20 1 0.36 0.03 -0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 21 1 0.36 -0.03 -0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 22 1 0.08 0.02 0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 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 -- 834.7066 859.3929 865.8227 Red. masses -- 2.1908 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1445 9.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 0.02 2 6 0.00 -0.06 0.07 -0.06 0.01 0.16 -0.02 0.08 -0.03 3 6 0.00 0.06 0.07 0.06 0.01 -0.16 -0.02 -0.08 -0.03 4 1 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.06 0.00 0.02 5 1 -0.05 -0.13 0.05 -0.15 0.23 0.26 0.02 0.17 0.00 6 1 -0.05 0.13 0.05 0.15 0.23 -0.26 0.02 -0.17 0.00 7 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 8 8 0.00 -0.03 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 9 8 0.00 0.03 -0.01 0.02 -0.01 -0.02 0.02 -0.02 0.00 10 6 -0.03 0.12 -0.02 0.06 -0.15 0.01 -0.11 0.03 0.00 11 6 0.02 0.09 0.11 -0.03 0.05 -0.01 0.10 0.13 0.00 12 6 0.02 -0.09 0.11 0.03 0.05 0.01 0.10 -0.13 0.00 13 6 -0.03 -0.12 -0.02 -0.06 -0.15 -0.01 -0.11 -0.03 0.00 14 6 0.00 -0.01 -0.10 0.02 0.04 -0.13 0.04 0.00 0.00 15 6 0.00 0.01 -0.10 -0.02 0.04 0.13 0.04 0.00 0.00 16 1 -0.08 0.12 -0.11 0.06 -0.15 0.00 -0.45 0.03 0.01 17 1 0.37 0.35 -0.02 -0.08 0.14 -0.05 -0.08 -0.06 0.09 18 1 0.37 -0.35 -0.02 0.08 0.14 0.05 -0.08 0.06 0.09 19 1 -0.08 -0.12 -0.11 -0.06 -0.15 0.00 -0.45 -0.03 0.01 20 1 -0.04 0.02 -0.12 0.12 0.30 -0.32 -0.19 0.03 -0.01 21 1 -0.04 -0.02 -0.12 -0.12 0.30 0.32 -0.19 -0.03 -0.01 22 1 -0.04 -0.24 -0.23 -0.09 0.12 -0.06 0.11 0.34 0.17 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 959.8032 971.3717 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2338 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 2 6 0.00 0.00 0.13 -0.02 0.05 -0.02 0.00 0.00 -0.01 3 6 0.00 0.00 -0.13 -0.02 -0.05 -0.02 0.00 0.00 0.01 4 1 0.00 0.06 0.00 0.04 0.00 0.02 0.00 0.00 0.00 5 1 0.00 0.17 0.20 -0.11 0.30 0.10 0.00 -0.02 -0.02 6 1 0.00 0.17 -0.20 -0.11 -0.30 0.10 0.00 -0.02 0.02 7 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 8 8 0.02 -0.06 0.01 0.01 0.00 0.01 0.00 0.01 0.00 9 8 -0.02 -0.06 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 10 6 -0.10 0.06 0.03 0.02 0.11 0.13 0.02 0.00 0.01 11 6 0.04 -0.02 0.12 -0.01 -0.07 -0.02 -0.02 0.00 0.00 12 6 -0.04 -0.02 -0.12 -0.01 0.07 -0.02 0.02 0.00 0.00 13 6 0.10 0.06 -0.03 0.02 -0.11 0.13 -0.02 0.00 -0.01 14 6 -0.01 -0.02 0.01 -0.01 -0.04 -0.15 -0.11 0.00 0.03 15 6 0.01 -0.02 -0.01 -0.01 0.04 -0.15 0.11 0.00 -0.03 16 1 -0.26 0.06 0.03 0.10 0.12 0.41 0.06 0.00 0.04 17 1 0.42 -0.12 0.13 0.06 -0.30 0.07 0.03 0.02 -0.01 18 1 -0.42 -0.12 -0.13 0.06 0.30 0.07 -0.03 0.02 0.01 19 1 0.26 0.06 -0.03 0.10 -0.12 0.41 -0.06 0.00 -0.04 20 1 0.08 -0.08 0.05 0.00 -0.04 -0.17 0.69 -0.04 0.00 21 1 -0.08 -0.08 -0.05 0.00 0.04 -0.17 -0.69 -0.04 0.00 22 1 -0.09 -0.10 -0.15 0.00 0.00 0.06 -0.06 0.02 -0.05 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 -- 997.5413 999.6186 1003.2430 Red. masses -- 3.1319 4.9523 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1174 9.9737 3.6467 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 -0.07 0.00 2 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 -0.02 -0.02 0.01 3 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 0.02 -0.02 -0.01 4 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 -0.03 0.00 5 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 -0.13 -0.05 0.01 6 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 0.13 -0.05 -0.01 7 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 -0.11 0.00 8 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 0.02 0.04 0.01 9 8 0.05 -0.11 0.04 0.05 0.15 -0.01 -0.02 0.04 -0.01 10 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 -0.09 0.08 -0.08 11 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 0.04 -0.05 -0.05 12 6 0.00 -0.01 0.08 0.07 0.07 0.02 -0.04 -0.05 0.05 13 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 0.09 0.08 0.08 14 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 -0.06 -0.01 -0.13 15 6 0.02 -0.02 0.06 0.01 -0.01 0.02 0.06 -0.01 0.13 16 1 0.17 0.05 -0.12 0.17 0.00 -0.14 -0.32 0.07 -0.27 17 1 -0.25 0.02 -0.08 0.07 -0.16 0.05 -0.12 -0.14 -0.01 18 1 0.25 0.02 0.08 0.07 0.16 0.05 0.12 -0.14 0.01 19 1 -0.17 0.05 0.12 0.17 0.00 -0.14 0.32 0.07 0.27 20 1 0.08 0.05 -0.11 -0.07 0.04 0.00 0.10 0.17 -0.26 21 1 -0.08 0.05 0.11 -0.07 -0.04 0.00 -0.10 0.17 0.26 22 1 0.14 -0.01 0.14 -0.01 0.11 0.01 0.22 -0.14 0.17 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 1050.6227 1055.8834 Red. masses -- 3.8594 2.7359 2.4469 Frc consts -- 2.4360 1.7793 1.6073 IR Inten -- 0.7100 7.1393 8.9894 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 2 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 3 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 4 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 5 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 6 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 7 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 8 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 9 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 10 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 11 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 12 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 13 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 14 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 15 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 16 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 17 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 18 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 19 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 20 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 21 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 22 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 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 -- 1108.6964 1114.8394 1140.4477 Red. masses -- 6.9745 1.7386 2.7904 Frc consts -- 5.0511 1.2732 2.1383 IR Inten -- 18.0136 0.1837 165.7656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.22 0.00 0.00 0.02 0.00 0.08 0.00 0.24 2 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 0.10 0.05 0.03 3 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 0.10 -0.05 0.03 4 1 0.00 0.30 0.00 0.00 0.05 0.00 0.56 0.00 0.27 5 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 -0.22 -0.08 6 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 0.22 -0.08 7 1 0.00 0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 -0.34 8 8 0.18 0.08 0.11 0.00 0.00 -0.02 -0.11 -0.05 -0.11 9 8 -0.18 0.08 -0.11 0.00 0.00 0.02 -0.11 0.05 -0.11 10 6 0.06 0.02 0.01 0.03 -0.01 -0.11 0.03 0.00 0.00 11 6 0.01 0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 12 6 -0.01 0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 13 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 0.03 0.00 0.00 14 6 0.03 0.00 -0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 15 6 -0.03 0.00 0.03 -0.01 0.03 0.01 -0.01 0.00 0.00 16 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 -0.23 0.00 0.19 17 1 0.00 0.05 -0.01 0.26 0.10 0.05 -0.03 0.02 -0.02 18 1 0.00 0.05 0.01 -0.26 0.10 -0.05 -0.03 -0.02 -0.02 19 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 -0.23 0.00 0.19 20 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 0.02 0.03 -0.02 21 1 0.02 -0.07 -0.02 0.01 0.18 0.11 0.02 -0.03 -0.02 22 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 0.07 -0.14 0.03 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 -- 1152.8564 1175.9752 1195.8843 Red. masses -- 1.0374 1.3439 1.7399 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5709 14.4133 112.9358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.12 0.00 -0.06 0.13 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 3 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 4 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 5 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 6 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 7 1 0.02 0.00 0.04 0.27 0.00 0.45 0.22 0.00 0.32 8 8 0.01 0.01 0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 9 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 10 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 11 6 0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 12 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 13 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 14 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 15 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 16 1 0.07 -0.01 0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 17 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 18 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 19 1 0.07 0.01 0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 20 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 21 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 22 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 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 -- 1212.2293 1223.0176 1262.4156 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6956 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 2 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 3 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 4 1 -0.03 0.00 -0.01 0.00 0.68 0.00 0.00 -0.01 0.00 5 1 -0.02 -0.02 -0.01 -0.01 0.09 0.03 0.10 0.17 0.03 6 1 -0.02 0.02 -0.01 0.01 0.09 -0.03 -0.10 0.17 -0.03 7 1 0.03 0.00 0.04 0.00 -0.71 0.00 0.00 0.02 0.00 8 8 -0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.01 9 8 -0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 -0.01 10 6 0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 11 6 -0.05 0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 12 6 -0.05 -0.03 0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 13 6 0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 14 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 1 -0.21 -0.04 -0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 17 1 0.30 -0.40 0.15 0.00 -0.01 0.00 -0.06 0.30 -0.08 18 1 0.30 0.40 0.15 0.00 -0.01 0.00 0.06 0.30 0.08 19 1 -0.21 0.04 -0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 20 1 0.04 0.22 -0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 21 1 0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 22 1 -0.10 0.06 -0.05 0.00 0.01 0.00 0.09 -0.38 0.01 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 -- 1271.8327 1284.1742 1326.5227 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.04 0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 3 6 -0.04 -0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 4 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 5 1 0.19 -0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 6 1 0.19 0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 7 1 0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 8 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 9 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 10 6 0.03 0.05 -0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 11 6 -0.01 -0.01 0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 12 6 -0.01 0.01 0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 13 6 0.03 -0.05 -0.10 0.09 0.01 0.02 0.00 0.01 0.04 14 6 -0.01 -0.04 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 15 6 -0.01 0.04 0.02 0.01 -0.01 0.02 0.00 0.00 0.02 16 1 0.14 0.06 0.22 0.38 0.02 0.26 0.20 0.02 0.13 17 1 0.15 -0.10 0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 18 1 0.15 0.10 0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 19 1 0.14 -0.06 0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 20 1 0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 21 1 0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 22 1 -0.27 0.32 -0.14 0.11 -0.19 0.02 0.01 0.01 0.01 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 -- 1344.2446 1357.9278 1359.2485 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 3 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 4 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 5 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 6 1 0.10 -0.16 0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 7 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 8 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 9 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 10 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 -0.10 11 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 0.04 -0.04 0.02 12 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 13 6 0.01 -0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 0.10 14 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 15 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 0.02 16 1 0.09 0.00 0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 17 1 0.20 -0.27 0.09 0.15 -0.16 0.07 0.01 0.00 0.00 18 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 -0.01 0.00 0.00 19 1 -0.09 0.00 -0.26 0.22 0.01 0.13 0.19 0.03 -0.42 20 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 0.09 -0.10 21 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 0.09 0.10 22 1 0.20 -0.31 0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 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 -- 1369.1223 1377.1701 1416.8260 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1175 1.6946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 3 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 4 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 6 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 7 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 8 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 9 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 10 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 11 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 12 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 13 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 14 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 15 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 16 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 17 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 18 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 19 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 20 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 21 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 22 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 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 -- 1429.9326 1457.1112 1517.7670 Red. masses -- 1.6319 1.2829 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5458 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.12 0.00 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 6 0.04 0.04 -0.01 0.05 -0.02 0.01 -0.01 0.00 0.00 4 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 5 1 0.35 -0.18 -0.10 0.21 0.08 0.01 -0.04 0.01 0.01 6 1 -0.35 -0.18 0.10 -0.21 0.08 -0.01 0.04 0.01 -0.01 7 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 8 8 0.01 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 9 8 -0.01 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 10 6 -0.01 -0.04 -0.09 -0.01 0.00 -0.01 0.01 0.01 0.01 11 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 12 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 13 6 0.01 -0.04 0.09 0.01 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 6 0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 -0.04 0.23 0.04 0.00 -0.01 -0.01 0.01 -0.01 17 1 0.08 -0.19 0.07 -0.01 -0.02 0.01 -0.42 -0.24 0.13 18 1 -0.08 -0.19 -0.07 0.01 -0.02 -0.01 0.42 -0.24 -0.13 19 1 0.00 -0.04 -0.23 -0.04 0.00 0.01 0.01 0.01 0.01 20 1 0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 21 1 -0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 22 1 0.01 -0.07 -0.04 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 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 -- 1536.8570 1580.6861 1693.7285 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6230 IR Inten -- 3.5014 4.5879 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 -0.05 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 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 4 1 -0.01 0.00 0.00 0.70 0.00 0.05 0.04 0.00 0.00 5 1 -0.03 0.01 0.00 -0.02 0.01 0.01 0.05 -0.02 -0.01 6 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.05 0.02 -0.01 7 1 0.00 0.00 -0.01 0.16 0.00 0.69 0.01 0.00 0.05 8 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 11 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 12 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 14 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 -0.05 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 16 1 -0.02 -0.01 0.01 0.00 0.00 0.01 0.02 0.07 0.28 17 1 0.42 0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 18 1 0.42 -0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 19 1 -0.02 0.01 0.01 0.00 0.00 0.01 0.02 -0.07 0.28 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 22 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 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 -- 3017.0846 3042.4311 3046.0044 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7855 1.1440 32.8117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.07 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 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 4 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 6 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 7 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 12 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 17 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 18 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 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 -- 3055.9067 3061.7899 3075.8308 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0163 102.5481 88.4872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.08 0.00 0.05 2 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 3 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 4 1 0.00 0.00 0.05 0.01 0.00 -0.10 0.02 0.00 -0.31 5 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 -0.01 0.05 -0.12 6 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 -0.01 -0.05 -0.12 7 1 -0.06 0.00 0.02 0.16 0.00 -0.04 0.89 0.00 -0.25 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 0.01 0.00 0.00 0.00 0.00 11 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 12 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 17 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 -0.01 -0.02 18 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 0.01 -0.02 19 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.18 0.07 -0.12 0.15 0.06 -0.10 -0.02 -0.01 0.01 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 -- 3093.4928 3098.4090 3100.0042 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4463 68.3998 10.5897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 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 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 11 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 12 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 13 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 17 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 18 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 19 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 20 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 21 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 22 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 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 -- 3113.2506 3185.5513 3207.6975 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5161 7.6406 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 15 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 16 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 17 1 0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 20 1 0.00 -0.01 -0.01 0.04 0.39 0.58 0.04 0.40 0.58 21 1 0.00 0.01 -0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 22 1 -0.51 -0.23 0.32 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 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 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 -- 884.378441552.737161703.80723 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) 125.50109 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.93 1139.05 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.59 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.16 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.52 4396.76 4405.23 4425.43 4450.84 4457.91 4460.21 4479.27 4583.29 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 0.150371D-76 -76.822836 -176.891117 Total V=0 0.147909D+16 15.169994 34.930201 Vib (Bot) 0.372529D-90 -90.428840 -208.220099 Vib (Bot) 1 0.251040D+01 0.399742 0.920440 Vib (Bot) 2 0.111674D+01 0.047951 0.110411 Vib (Bot) 3 0.891776D+00 -0.049744 -0.114541 Vib (Bot) 4 0.885546D+00 -0.052789 -0.121550 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362725 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566713 -1.304906 Vib (V=0) 0.366429D+02 1.563990 3.601219 Vib (V=0) 1 0.305970D+01 0.485679 1.118318 Vib (V=0) 2 0.172356D+01 0.236427 0.544393 Vib (V=0) 3 0.152238D+01 0.182523 0.420276 Vib (V=0) 4 0.151695D+01 0.180972 0.416703 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 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 6 0.000005510 0.000000009 -0.000061226 2 6 0.000054658 0.000080695 -0.000014286 3 6 0.000054642 -0.000080697 -0.000014208 4 1 -0.000010302 -0.000000010 -0.000002665 5 1 0.000008003 0.000006616 0.000004896 6 1 0.000008006 -0.000006606 0.000004909 7 1 -0.000015289 0.000000016 0.000024439 8 8 -0.000044672 -0.000012024 0.000043227 9 8 -0.000044642 0.000012023 0.000043267 10 6 -0.000002394 0.000023939 -0.000057527 11 6 0.000011497 0.000031319 0.000010944 12 6 0.000011482 -0.000031319 0.000010978 13 6 -0.000002371 -0.000023990 -0.000057546 14 6 -0.000000971 0.000042703 0.000020880 15 6 -0.000000967 -0.000042667 0.000020888 16 1 -0.000002304 -0.000014793 0.000005220 17 1 -0.000003086 -0.000002544 0.000004398 18 1 -0.000003087 0.000002547 0.000004395 19 1 -0.000002306 0.000014793 0.000005215 20 1 -0.000001164 -0.000010652 0.000005288 21 1 -0.000001162 0.000010644 0.000005277 22 1 -0.000009543 -0.000003088 -0.000003379 23 1 -0.000009538 0.000003086 -0.000003383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080697 RMS 0.000026445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065264 RMS 0.000011359 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= 64.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014855 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 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R2 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R3 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R4 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R5 2.93626 -0.00007 0.00000 -0.00039 -0.00039 2.93587 R6 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R7 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R8 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R10 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R11 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R12 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R13 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R14 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R15 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R16 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R17 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R18 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R19 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R20 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R21 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R22 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R23 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R24 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R25 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 A1 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A2 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A3 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A4 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A5 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A6 1.88556 -0.00001 0.00000 0.00008 0.00008 1.88564 A7 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A8 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A9 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A10 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A11 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A12 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A13 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A14 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A15 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A16 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A17 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A18 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A19 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A20 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A21 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A22 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A23 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A24 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A25 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A26 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A27 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A28 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A29 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A30 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A31 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A32 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A33 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A35 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A36 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A37 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A38 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A39 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A40 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A41 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A42 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A43 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A44 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A45 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A46 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A47 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A48 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A49 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A50 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 D1 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 D2 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 D3 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D4 -1.73777 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D5 2.43387 0.00001 0.00000 -0.00036 -0.00036 2.43351 D6 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02538 0.00000 0.00000 0.00005 0.00005 2.02542 D9 -2.12050 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D10 -2.02538 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D13 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D14 -2.13730 0.00000 0.00000 0.00006 0.00006 -2.13724 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22450 0.00000 0.00000 0.00040 0.00040 -0.22410 D17 -2.30601 0.00001 0.00000 0.00038 0.00038 -2.30562 D18 1.86416 0.00001 0.00000 0.00046 0.00046 1.86462 D19 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D20 0.94626 0.00000 0.00000 0.00003 0.00003 0.94628 D21 3.10406 0.00000 0.00000 -0.00008 -0.00008 3.10397 D22 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D23 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D24 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D25 -3.12585 0.00000 0.00000 0.00001 0.00001 -3.12585 D26 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D27 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D28 0.22450 0.00000 0.00000 -0.00039 -0.00039 0.22410 D29 2.30601 -0.00001 0.00000 -0.00038 -0.00038 2.30562 D30 -1.86417 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D31 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D32 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D33 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D34 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D35 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D36 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D37 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D38 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D39 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D40 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D41 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D42 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D43 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D44 3.07827 0.00000 0.00000 0.00000 0.00000 3.07828 D45 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D46 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D47 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D48 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D49 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D50 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D51 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D52 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D53 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D54 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D57 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D58 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D61 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D62 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D65 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D66 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D67 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D68 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D69 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D70 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D71 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D72 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D73 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D74 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D75 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D76 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D77 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D78 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D81 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001263 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.880132D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4135 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5538 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,9) 1.425 -DE/DX = 0.0001 ! ! R8 R(2,13) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,8) 1.425 -DE/DX = 0.0001 ! ! R11 R(3,10) 1.5493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5573 -DE/DX = 0.0 ! ! R13 R(10,15) 1.511 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0939 -DE/DX = 0.0 ! ! R15 R(11,12) 1.556 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0974 -DE/DX = 0.0 ! ! R17 R(11,22) 1.0941 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5573 -DE/DX = 0.0 ! ! R19 R(12,18) 1.0974 -DE/DX = 0.0 ! ! R20 R(12,23) 1.0941 -DE/DX = 0.0 ! ! R21 R(13,14) 1.511 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0939 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3387 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0867 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0867 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0783 -DE/DX = 0.0 ! ! A2 A(4,1,8) 110.5274 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.5274 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.8078 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.8077 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.0349 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9964 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9215 -DE/DX = 0.0 ! ! A9 A(3,2,13) 109.5189 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.2745 -DE/DX = 0.0 ! ! A11 A(5,2,13) 109.3555 -DE/DX = 0.0 ! ! A12 A(9,2,13) 113.7505 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9964 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9215 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.5189 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.2745 -DE/DX = 0.0 ! ! A17 A(6,3,10) 109.3555 -DE/DX = 0.0 ! ! A18 A(8,3,10) 113.7504 -DE/DX = 0.0 ! ! A19 A(1,8,3) 108.7576 -DE/DX = 0.0 ! ! A20 A(1,9,2) 108.7576 -DE/DX = 0.0 ! ! A21 A(3,10,11) 106.0767 -DE/DX = 0.0 ! ! A22 A(3,10,15) 108.8344 -DE/DX = 0.0 ! ! A23 A(3,10,16) 109.7826 -DE/DX = 0.0 ! ! A24 A(11,10,15) 108.2598 -DE/DX = 0.0 ! ! A25 A(11,10,16) 111.0691 -DE/DX = 0.0 ! ! A26 A(15,10,16) 112.5824 -DE/DX = 0.0 ! ! A27 A(10,11,12) 109.3727 -DE/DX = 0.0 ! ! A28 A(10,11,17) 109.5385 -DE/DX = 0.0 ! ! A29 A(10,11,22) 109.2239 -DE/DX = 0.0 ! ! A30 A(12,11,17) 110.8462 -DE/DX = 0.0 ! ! A31 A(12,11,22) 110.98 -DE/DX = 0.0 ! ! A32 A(17,11,22) 106.8328 -DE/DX = 0.0 ! ! A33 A(11,12,13) 109.3727 -DE/DX = 0.0 ! ! A34 A(11,12,18) 110.8462 -DE/DX = 0.0 ! ! A35 A(11,12,23) 110.98 -DE/DX = 0.0 ! ! A36 A(13,12,18) 109.5385 -DE/DX = 0.0 ! ! A37 A(13,12,23) 109.2239 -DE/DX = 0.0 ! ! A38 A(18,12,23) 106.8328 -DE/DX = 0.0 ! ! A39 A(2,13,12) 106.0767 -DE/DX = 0.0 ! ! A40 A(2,13,14) 108.8345 -DE/DX = 0.0 ! ! A41 A(2,13,19) 109.7826 -DE/DX = 0.0 ! ! A42 A(12,13,14) 108.2598 -DE/DX = 0.0 ! ! A43 A(12,13,19) 111.0691 -DE/DX = 0.0 ! ! A44 A(14,13,19) 112.5824 -DE/DX = 0.0 ! ! A45 A(13,14,15) 114.4404 -DE/DX = 0.0 ! ! A46 A(13,14,20) 121.5122 -DE/DX = 0.0 ! ! A47 A(15,14,20) 124.0474 -DE/DX = 0.0 ! ! A48 A(10,15,14) 114.4404 -DE/DX = 0.0 ! ! A49 A(10,15,21) 121.5122 -DE/DX = 0.0 ! ! A50 A(14,15,21) 124.0474 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 99.5669 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -139.4504 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -21.4767 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -99.5668 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 139.4505 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 21.4767 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 116.0457 -DE/DX = 0.0 ! ! D9 D(5,2,3,10) -121.4959 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -116.0455 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 122.4586 -DE/DX = 0.0 ! ! D13 D(13,2,3,6) 121.496 -DE/DX = 0.0 ! ! D14 D(13,2,3,8) -122.4584 -DE/DX = 0.0 ! ! D15 D(13,2,3,10) 0.0001 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -12.863 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -132.1246 -DE/DX = 0.0 ! ! D18 D(13,2,9,1) 106.8087 -DE/DX = 0.0 ! ! D19 D(3,2,13,12) -62.0681 -DE/DX = 0.0 ! ! D20 D(3,2,13,14) 54.2165 -DE/DX = 0.0 ! ! D21 D(3,2,13,19) 177.8494 -DE/DX = 0.0 ! ! D22 D(5,2,13,12) 61.0055 -DE/DX = 0.0 ! ! D23 D(5,2,13,14) 177.2901 -DE/DX = 0.0 ! ! D24 D(5,2,13,19) -59.077 -DE/DX = 0.0 ! ! D25 D(9,2,13,12) -179.0981 -DE/DX = 0.0 ! ! D26 D(9,2,13,14) -62.8136 -DE/DX = 0.0 ! ! D27 D(9,2,13,19) 60.8194 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 12.8628 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 132.1244 -DE/DX = 0.0 ! ! D30 D(10,3,8,1) -106.8089 -DE/DX = 0.0 ! ! D31 D(2,3,10,11) 62.068 -DE/DX = 0.0 ! ! D32 D(2,3,10,15) -54.2166 -DE/DX = 0.0 ! ! D33 D(2,3,10,16) -177.8495 -DE/DX = 0.0 ! ! D34 D(6,3,10,11) -61.0056 -DE/DX = 0.0 ! ! D35 D(6,3,10,15) -177.2902 -DE/DX = 0.0 ! ! D36 D(6,3,10,16) 59.0769 -DE/DX = 0.0 ! ! D37 D(8,3,10,11) 179.098 -DE/DX = 0.0 ! ! D38 D(8,3,10,15) 62.8134 -DE/DX = 0.0 ! ! D39 D(8,3,10,16) -60.8195 -DE/DX = 0.0 ! ! D40 D(3,10,11,12) -61.9709 -DE/DX = 0.0 ! ! D41 D(3,10,11,17) 59.7006 -DE/DX = 0.0 ! ! D42 D(3,10,11,22) 176.3908 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 54.7007 -DE/DX = 0.0 ! ! D44 D(15,10,11,17) 176.3722 -DE/DX = 0.0 ! ! D45 D(15,10,11,22) -66.9376 -DE/DX = 0.0 ! ! D46 D(16,10,11,12) 178.7878 -DE/DX = 0.0 ! ! D47 D(16,10,11,17) -59.5407 -DE/DX = 0.0 ! ! D48 D(16,10,11,22) 57.1495 -DE/DX = 0.0 ! ! D49 D(3,10,15,14) 57.1265 -DE/DX = 0.0 ! ! D50 D(3,10,15,21) -122.8248 -DE/DX = 0.0 ! ! D51 D(11,10,15,14) -57.749 -DE/DX = 0.0 ! ! D52 D(11,10,15,21) 122.2998 -DE/DX = 0.0 ! ! D53 D(16,10,15,14) 179.0751 -DE/DX = 0.0 ! ! D54 D(16,10,15,21) -0.8762 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D56 D(10,11,12,18) 120.8797 -DE/DX = 0.0 ! ! D57 D(10,11,12,23) -120.5731 -DE/DX = 0.0 ! ! D58 D(17,11,12,13) -120.8796 -DE/DX = 0.0 ! ! D59 D(17,11,12,18) 0.0 -DE/DX = 0.0 ! ! D60 D(17,11,12,23) 118.5473 -DE/DX = 0.0 ! ! D61 D(22,11,12,13) 120.5732 -DE/DX = 0.0 ! ! D62 D(22,11,12,18) -118.5472 -DE/DX = 0.0 ! ! D63 D(22,11,12,23) 0.0 -DE/DX = 0.0 ! ! D64 D(11,12,13,2) 61.9709 -DE/DX = 0.0 ! ! D65 D(11,12,13,14) -54.7007 -DE/DX = 0.0 ! ! D66 D(11,12,13,19) -178.7879 -DE/DX = 0.0 ! ! D67 D(18,12,13,2) -59.7006 -DE/DX = 0.0 ! ! D68 D(18,12,13,14) -176.3722 -DE/DX = 0.0 ! ! D69 D(18,12,13,19) 59.5407 -DE/DX = 0.0 ! ! D70 D(23,12,13,2) -176.3908 -DE/DX = 0.0 ! ! D71 D(23,12,13,14) 66.9376 -DE/DX = 0.0 ! ! D72 D(23,12,13,19) -57.1495 -DE/DX = 0.0 ! ! D73 D(2,13,14,15) -57.1265 -DE/DX = 0.0 ! ! D74 D(2,13,14,20) 122.8248 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 57.749 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) -122.2997 -DE/DX = 0.0 ! ! D77 D(19,13,14,15) -179.0751 -DE/DX = 0.0 ! ! D78 D(19,13,14,20) 0.8762 -DE/DX = 0.0 ! ! D79 D(13,14,15,10) 0.0 -DE/DX = 0.0 ! ! D80 D(13,14,15,21) 179.9499 -DE/DX = 0.0 ! ! D81 D(20,14,15,10) -179.9499 -DE/DX = 0.0 ! ! 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LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 1 hours 11 minutes 24.2 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 20 13:35:14 2017.