Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5004. 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: EM64W-G09RevD.01 13-Apr-2013 01-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\excercise 2\Exo\Exo product optim 631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # 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 2.0213 -0.67101 -0.65898 C 2.02129 0.67103 -0.65897 C 0.79299 1.30237 -0.02951 C 0.69342 0.77207 1.42429 C 0.69342 -0.77209 1.42428 C 0.79299 -1.30237 -0.02954 H 2.80164 -1.30832 -1.04285 H 2.80164 1.30834 -1.04283 H 0.81853 2.40916 -0.04058 H -0.22534 1.16679 1.89402 H 1.54002 -1.15928 2.01697 H 0.81854 -2.40916 -0.04062 H -0.22534 -1.16682 1.89399 H 1.54002 1.15925 2.01699 C -2.29445 0. 0.33644 C -0.41764 -0.77873 -0.85072 C -0.41764 0.77875 -0.85071 H -2.11861 -0.00001 1.42144 H -0.45571 -1.23101 -1.8602 H -0.4557 1.23104 -1.86018 H -3.34953 0. 0.02704 O -1.67526 -1.15773 -0.25142 O -1.67527 1.15773 -0.25142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,6) 1.5177 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5177 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5507 estimate D2E/DX2 ! ! R7 R(3,9) 1.1071 estimate D2E/DX2 ! ! R8 R(3,17) 1.5538 estimate D2E/DX2 ! ! R9 R(4,5) 1.5442 estimate D2E/DX2 ! ! R10 R(4,10) 1.1048 estimate D2E/DX2 ! ! R11 R(4,14) 1.1036 estimate D2E/DX2 ! ! R12 R(5,6) 1.5507 estimate D2E/DX2 ! ! R13 R(5,11) 1.1036 estimate D2E/DX2 ! ! R14 R(5,13) 1.1048 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,16) 1.5538 estimate D2E/DX2 ! ! R17 R(15,18) 1.0992 estimate D2E/DX2 ! ! R18 R(15,21) 1.0995 estimate D2E/DX2 ! ! R19 R(15,22) 1.4385 estimate D2E/DX2 ! ! R20 R(15,23) 1.4385 estimate D2E/DX2 ! ! R21 R(16,17) 1.5575 estimate D2E/DX2 ! ! R22 R(16,19) 1.1068 estimate D2E/DX2 ! ! R23 R(16,22) 1.4437 estimate D2E/DX2 ! ! R24 R(17,20) 1.1068 estimate D2E/DX2 ! ! R25 R(17,23) 1.4437 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.5811 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.2354 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.177 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.581 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.2354 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1771 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.3693 estimate D2E/DX2 ! ! A8 A(2,3,9) 113.1432 estimate D2E/DX2 ! ! A9 A(2,3,17) 105.7351 estimate D2E/DX2 ! ! A10 A(4,3,9) 110.6539 estimate D2E/DX2 ! ! A11 A(4,3,17) 109.2819 estimate D2E/DX2 ! ! A12 A(9,3,17) 110.4621 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.9969 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.2579 estimate D2E/DX2 ! ! A15 A(3,4,14) 109.5278 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.9336 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.5386 estimate D2E/DX2 ! ! A18 A(10,4,14) 106.5147 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9969 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.5386 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.9336 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.5278 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.2579 estimate D2E/DX2 ! ! A24 A(11,5,13) 106.5147 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.3692 estimate D2E/DX2 ! ! A26 A(1,6,12) 113.1431 estimate D2E/DX2 ! ! A27 A(1,6,16) 105.7353 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.654 estimate D2E/DX2 ! ! A29 A(5,6,16) 109.2817 estimate D2E/DX2 ! ! A30 A(12,6,16) 110.4622 estimate D2E/DX2 ! ! A31 A(18,15,21) 115.5495 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.5439 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.5443 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.3404 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.3404 estimate D2E/DX2 ! ! A36 A(22,15,23) 107.1844 estimate D2E/DX2 ! ! A37 A(6,16,17) 109.6948 estimate D2E/DX2 ! ! A38 A(6,16,19) 111.7846 estimate D2E/DX2 ! ! A39 A(6,16,22) 111.7687 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.119 estimate D2E/DX2 ! ! A41 A(17,16,22) 105.2189 estimate D2E/DX2 ! ! A42 A(19,16,22) 103.9669 estimate D2E/DX2 ! ! A43 A(3,17,16) 109.6947 estimate D2E/DX2 ! ! A44 A(3,17,20) 111.7844 estimate D2E/DX2 ! ! A45 A(3,17,23) 111.7691 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.119 estimate D2E/DX2 ! ! A47 A(16,17,23) 105.2188 estimate D2E/DX2 ! ! A48 A(20,17,23) 103.9669 estimate D2E/DX2 ! ! A49 A(15,22,16) 109.4697 estimate D2E/DX2 ! ! A50 A(15,23,17) 109.4697 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0002 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.06 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.06 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0002 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.5138 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.8994 estimate D2E/DX2 ! ! D7 D(2,1,6,16) 59.0754 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 121.618 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -0.7676 estimate D2E/DX2 ! ! D10 D(7,1,6,16) -121.7928 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.5135 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.8992 estimate D2E/DX2 ! ! D13 D(1,2,3,17) -59.0758 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -121.6179 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 0.7678 estimate D2E/DX2 ! ! D16 D(8,2,3,17) 121.7928 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.715 estimate D2E/DX2 ! ! D18 D(2,3,4,10) -176.7126 estimate D2E/DX2 ! ! D19 D(2,3,4,14) 66.9667 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -178.6327 estimate D2E/DX2 ! ! D21 D(9,3,4,10) 59.3697 estimate D2E/DX2 ! ! D22 D(9,3,4,14) -56.9511 estimate D2E/DX2 ! ! D23 D(17,3,4,5) 59.5188 estimate D2E/DX2 ! ! D24 D(17,3,4,10) -62.4788 estimate D2E/DX2 ! ! D25 D(17,3,4,14) -178.7995 estimate D2E/DX2 ! ! D26 D(2,3,17,16) 55.9527 estimate D2E/DX2 ! ! D27 D(2,3,17,20) -71.6699 estimate D2E/DX2 ! ! D28 D(2,3,17,23) 172.2591 estimate D2E/DX2 ! ! D29 D(4,3,17,16) -59.3342 estimate D2E/DX2 ! ! D30 D(4,3,17,20) 173.0432 estimate D2E/DX2 ! ! D31 D(4,3,17,23) 56.9723 estimate D2E/DX2 ! ! D32 D(9,3,17,16) 178.7018 estimate D2E/DX2 ! ! D33 D(9,3,17,20) 51.0792 estimate D2E/DX2 ! ! D34 D(9,3,17,23) -64.9918 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0002 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 121.0775 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -120.9968 estimate D2E/DX2 ! ! D38 D(10,4,5,6) 120.9971 estimate D2E/DX2 ! ! D39 D(10,4,5,11) -117.9256 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 0.0002 estimate D2E/DX2 ! ! D41 D(14,4,5,6) -121.0771 estimate D2E/DX2 ! ! D42 D(14,4,5,11) 0.0002 estimate D2E/DX2 ! ! D43 D(14,4,5,13) 117.926 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.7148 estimate D2E/DX2 ! ! D45 D(4,5,6,12) 178.6324 estimate D2E/DX2 ! ! D46 D(4,5,6,16) -59.5191 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -66.9668 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 56.9508 estimate D2E/DX2 ! ! D49 D(11,5,6,16) 178.7993 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 176.7123 estimate D2E/DX2 ! ! D51 D(13,5,6,12) -59.37 estimate D2E/DX2 ! ! D52 D(13,5,6,16) 62.4784 estimate D2E/DX2 ! ! D53 D(1,6,16,17) -55.9522 estimate D2E/DX2 ! ! D54 D(1,6,16,19) 71.6706 estimate D2E/DX2 ! ! D55 D(1,6,16,22) -172.2586 estimate D2E/DX2 ! ! D56 D(5,6,16,17) 59.3346 estimate D2E/DX2 ! ! D57 D(5,6,16,19) -173.0426 estimate D2E/DX2 ! ! D58 D(5,6,16,22) -56.9718 estimate D2E/DX2 ! ! D59 D(12,6,16,17) -178.7014 estimate D2E/DX2 ! ! D60 D(12,6,16,19) -51.0786 estimate D2E/DX2 ! ! D61 D(12,6,16,22) 64.9922 estimate D2E/DX2 ! ! D62 D(18,15,22,16) -100.3019 estimate D2E/DX2 ! ! D63 D(21,15,22,16) 133.5207 estimate D2E/DX2 ! ! D64 D(23,15,22,16) 18.472 estimate D2E/DX2 ! ! D65 D(18,15,23,17) 100.3012 estimate D2E/DX2 ! ! D66 D(21,15,23,17) -133.5212 estimate D2E/DX2 ! ! D67 D(22,15,23,17) -18.4725 estimate D2E/DX2 ! ! D68 D(6,16,17,3) -0.0003 estimate D2E/DX2 ! ! D69 D(6,16,17,20) 126.3086 estimate D2E/DX2 ! ! D70 D(6,16,17,23) -120.3718 estimate D2E/DX2 ! ! D71 D(19,16,17,3) -126.3095 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0006 estimate D2E/DX2 ! ! D73 D(19,16,17,23) 113.319 estimate D2E/DX2 ! ! D74 D(22,16,17,3) 120.3708 estimate D2E/DX2 ! ! D75 D(22,16,17,20) -113.3203 estimate D2E/DX2 ! ! D76 D(22,16,17,23) -0.0006 estimate D2E/DX2 ! ! D77 D(6,16,22,15) 107.7561 estimate D2E/DX2 ! ! D78 D(17,16,22,15) -11.2378 estimate D2E/DX2 ! ! D79 D(19,16,22,15) -131.506 estimate D2E/DX2 ! ! D80 D(3,17,23,15) -107.755 estimate D2E/DX2 ! ! D81 D(16,17,23,15) 11.2389 estimate D2E/DX2 ! ! D82 D(20,17,23,15) 131.5072 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 2.021298 -0.671010 -0.658981 2 6 0 2.021295 0.671027 -0.658971 3 6 0 0.792989 1.302371 -0.029510 4 6 0 0.693418 0.772065 1.424289 5 6 0 0.693418 -0.772091 1.424275 6 6 0 0.792993 -1.302370 -0.029535 7 1 0 2.801643 -1.308317 -1.042849 8 1 0 2.801638 1.308343 -1.042826 9 1 0 0.818526 2.409157 -0.040577 10 1 0 -0.225335 1.166786 1.894015 11 1 0 1.540019 -1.159282 2.016970 12 1 0 0.818535 -2.409156 -0.040623 13 1 0 -0.225337 -1.166820 1.893991 14 1 0 1.540021 1.159246 2.016988 15 6 0 -2.294452 -0.000001 0.336440 16 6 0 -0.417640 -0.778732 -0.850717 17 6 0 -0.417641 0.778745 -0.850706 18 1 0 -2.118606 -0.000005 1.421442 19 1 0 -0.455709 -1.231008 -1.860197 20 1 0 -0.455700 1.231036 -1.860179 21 1 0 -3.349528 -0.000004 0.027042 22 8 0 -1.675261 -1.157732 -0.251420 23 8 0 -1.675269 1.157733 -0.251418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408155 1.517746 0.000000 4 C 2.861074 2.472537 1.550700 0.000000 5 C 2.472537 2.861077 2.535113 1.544156 0.000000 6 C 1.517745 2.408155 2.604741 2.535113 1.550701 7 H 1.078171 2.161969 3.446337 3.854786 3.289202 8 H 2.161968 1.078170 2.249781 3.289201 3.854787 9 H 3.364002 2.202308 1.107136 2.200353 3.504537 10 H 3.865571 3.436693 2.180669 1.104787 2.196362 11 H 2.762382 3.277548 3.287228 2.190458 1.103602 12 H 2.202307 3.364003 3.711632 3.504538 2.200355 13 H 3.436694 3.865573 3.291466 2.196362 1.104787 14 H 3.277541 2.762379 2.183276 1.103602 2.190458 15 C 4.479600 4.479598 3.370814 3.272135 3.272136 16 C 2.448833 2.843760 2.543815 2.969019 2.531814 17 C 2.843760 2.448831 1.553761 2.531817 2.969021 18 H 4.681582 4.681579 3.504116 2.916090 2.916094 19 H 2.809285 3.346077 3.365809 4.015052 3.509823 20 H 3.346069 2.809273 2.217129 3.509823 4.015050 21 H 5.455882 5.455881 4.342790 4.346700 4.346699 22 O 3.750674 4.144271 3.491935 3.484646 2.926997 23 O 4.144275 3.750676 2.482430 2.927014 3.484659 6 7 8 9 10 6 C 0.000000 7 H 2.249781 0.000000 8 H 3.446337 2.616660 0.000000 9 H 3.711631 4.330925 2.479723 0.000000 10 H 3.291469 4.890184 4.219910 2.525030 0.000000 11 H 2.183278 3.313065 4.128342 4.181843 2.922702 12 H 1.107136 2.479722 4.330925 4.818313 4.197600 13 H 2.180670 4.219912 4.890184 4.197596 2.333606 14 H 3.287227 4.128336 3.313060 2.513246 1.769650 15 C 3.370819 5.439146 5.439143 3.954341 2.840542 16 C 1.553760 3.268204 3.841424 3.513840 3.369803 17 C 2.543815 3.841424 3.268202 2.200605 2.778678 18 H 3.504126 5.656259 5.656252 4.070418 2.273588 19 H 2.217132 3.359223 4.210310 4.264445 4.460560 20 H 3.365804 4.210300 3.359210 2.514473 3.761804 21 H 4.342792 6.379126 6.379125 4.814697 3.821985 22 O 2.482424 4.548814 5.172086 4.357307 3.479736 23 O 3.491942 5.172089 4.548814 2.798130 2.589454 11 12 13 14 15 11 H 0.000000 12 H 2.513248 0.000000 13 H 1.769650 2.525034 0.000000 14 H 2.318528 4.181841 2.922704 0.000000 15 C 4.344109 3.954351 2.840540 4.344108 0.000000 16 C 3.492975 2.200605 2.778671 3.976421 2.353335 17 C 3.976424 3.513841 3.369802 3.492977 2.353334 18 H 3.883827 4.070435 2.273593 3.883824 1.099159 19 H 4.361250 2.514474 3.761797 4.972808 3.117943 20 H 4.972806 4.264441 4.460557 4.361248 3.117947 21 H 5.404758 4.814701 3.821980 5.404760 1.099506 22 O 3.934923 2.798127 2.589431 4.566410 1.438512 23 O 4.566423 4.357315 3.479746 3.934941 1.438511 16 17 18 19 20 16 C 0.000000 17 C 1.557477 0.000000 18 H 2.943197 2.943194 0.000000 19 H 1.106821 2.249362 3.879401 0.000000 20 H 2.249362 1.106820 3.879401 2.462044 0.000000 21 H 3.157981 3.157982 1.859979 3.667592 3.667602 22 O 1.443748 2.385518 2.082151 2.020109 3.127562 23 O 2.385516 1.443747 2.082154 3.127552 2.020107 21 22 23 21 H 0.000000 22 O 2.054518 0.000000 23 O 2.054517 2.315465 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 2.021298 -0.671010 -0.658981 2 6 0 2.021295 0.671027 -0.658971 3 6 0 0.792989 1.302371 -0.029510 4 6 0 0.693418 0.772065 1.424289 5 6 0 0.693418 -0.772091 1.424275 6 6 0 0.792993 -1.302370 -0.029535 7 1 0 2.801643 -1.308316 -1.042849 8 1 0 2.801638 1.308344 -1.042826 9 1 0 0.818525 2.409157 -0.040577 10 1 0 -0.225335 1.166786 1.894015 11 1 0 1.540019 -1.159282 2.016970 12 1 0 0.818536 -2.409156 -0.040623 13 1 0 -0.225337 -1.166820 1.893991 14 1 0 1.540021 1.159246 2.016988 15 6 0 -2.294452 -0.000002 0.336440 16 6 0 -0.417640 -0.778732 -0.850717 17 6 0 -0.417641 0.778745 -0.850706 18 1 0 -2.118606 -0.000006 1.421442 19 1 0 -0.455709 -1.231008 -1.860197 20 1 0 -0.455700 1.231036 -1.860179 21 1 0 -3.349528 -0.000005 0.027042 22 8 0 -1.675261 -1.157733 -0.251420 23 8 0 -1.675269 1.157732 -0.251418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949012 1.1849579 1.0822312 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.819700132203 -1.268024220226 -1.245293547639 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 3.819700132203 -1.268024220226 -1.245293547639 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 3.819700132203 -1.268024220226 -1.245293547639 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.819700132203 -1.268024220226 -1.245293547639 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.819693734962 1.268058169972 -1.245274650377 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 3.819693734962 1.268058169972 -1.245274650377 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 3.819693734962 1.268058169972 -1.245274650377 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.819693734962 1.268058169972 -1.245274650377 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.498531445075 2.461124759250 -0.055765749045 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 1.498531445075 2.461124759250 -0.055765749045 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 1.498531445075 2.461124759250 -0.055765749045 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.498531445075 2.461124759250 -0.055765749045 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.310369811991 1.458991598606 2.691516213218 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.310369811991 1.458991598606 2.691516213218 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.310369811991 1.458991598606 2.691516213218 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.310369811991 1.458991598606 2.691516213218 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.310370649704 -1.459040347846 2.691489757052 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 C5 Shell 18 SP 3 bf 62 - 65 1.310370649704 -1.459040347846 2.691489757052 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 C5 Shell 19 SP 1 bf 66 - 69 1.310370649704 -1.459040347846 2.691489757052 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.310370649704 -1.459040347846 2.691489757052 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.498540417065 -2.461122377847 -0.055812992198 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 C6 Shell 22 SP 3 bf 77 - 80 1.498540417065 -2.461122377847 -0.055812992198 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 C6 Shell 23 SP 1 bf 81 - 84 1.498540417065 -2.461122377847 -0.055812992198 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.498540417065 -2.461122377847 -0.055812992198 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.294338817112 -2.472359489455 -1.970698938817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.294338817112 -2.472359489455 -1.970698938817 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.294327948929 2.472411293418 -1.970655475116 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.294327948929 2.472411293418 -1.970655475116 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.546788780893 4.552647200816 -0.076679348158 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.546788780893 4.552647200816 -0.076679348158 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.425821955914 2.204905689076 3.579169710714 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.425821955914 2.204905689076 3.579169710714 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.910214893584 -2.190724839679 3.811520987383 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.910214893584 -2.190724839679 3.811520987383 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.546808402389 -4.552644791702 -0.076766275560 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.546808402389 -4.552644791702 -0.076766275560 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.425824469372 -2.204970552984 3.579124357287 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.425824469372 -2.204970552984 3.579124357287 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.910217415222 2.190658111749 3.811555002453 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.910217415222 2.190658111749 3.811555002453 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.335885789824 -0.000003318842 0.635779529284 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 42 SP 3 bf 108 - 111 -4.335885789824 -0.000003318842 0.635779529284 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 43 SP 1 bf 112 - 115 -4.335885789824 -0.000003318842 0.635779529284 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.335885789824 -0.000003318842 0.635779529284 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.789224684445 -1.471590621850 -1.607622077454 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.789224684445 -1.471590621850 -1.607622077454 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.789224684445 -1.471590621850 -1.607622077454 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.789224684445 -1.471590621850 -1.607622077454 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.789227419111 1.471614366418 -1.607601290466 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 C17 Shell 50 SP 3 bf 138 - 141 -0.789227419111 1.471614366418 -1.607601290466 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 C17 Shell 51 SP 1 bf 142 - 145 -0.789227419111 1.471614366418 -1.607601290466 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.789227419111 1.471614366418 -1.607601290466 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.003585008258 -0.000010782350 2.686136162918 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.003585008258 -0.000010782350 2.686136162918 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.861164423235 -2.326268418979 -3.515262814079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.861164423235 -2.326268418979 -3.515262814079 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.861148751373 2.326320468140 -3.515228799009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.861148751373 2.326320468140 -3.515228799009 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.329690479202 -0.000009560405 0.051102043222 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.329690479202 -0.000009560405 0.051102043222 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.165783747801 -2.187797508480 -0.475114875194 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 O22 Shell 62 SP 3 bf 161 - 164 -3.165783747801 -2.187797508480 -0.475114875194 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 O22 Shell 63 SP 1 bf 165 - 168 -3.165783747801 -2.187797508480 -0.475114875194 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.165783747801 -2.187797508480 -0.475114875194 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.165800121762 2.187797211798 -0.475111095742 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 O23 Shell 66 SP 3 bf 176 - 179 -3.165800121762 2.187797211798 -0.475111095742 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 O23 Shell 67 SP 1 bf 180 - 183 -3.165800121762 2.187797211798 -0.475111095742 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.165800121762 2.187797211798 -0.475111095742 0.8000000000D+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 675.1500449670 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= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580171475 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24055 Alpha occ. eigenvalues -- -10.19395 -10.19393 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06645 -0.98008 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50804 -0.49503 -0.47927 Alpha occ. eigenvalues -- -0.44840 -0.43074 -0.42883 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35265 -0.32934 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30192 -0.26083 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10963 0.12301 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14128 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19827 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21294 0.22476 0.22575 0.24148 0.24398 Alpha virt. eigenvalues -- 0.25304 0.27978 0.31427 0.34448 0.39524 Alpha virt. eigenvalues -- 0.42258 0.48624 0.49999 0.51478 0.53131 Alpha virt. eigenvalues -- 0.54811 0.55662 0.56265 0.59283 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62275 0.63955 0.64069 0.66157 Alpha virt. eigenvalues -- 0.67635 0.67882 0.71029 0.71287 0.76818 Alpha virt. eigenvalues -- 0.79122 0.80528 0.80981 0.82923 0.83011 Alpha virt. eigenvalues -- 0.83961 0.84421 0.85291 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91348 0.91364 0.93357 Alpha virt. eigenvalues -- 0.93759 0.94216 0.96162 1.03122 1.03661 Alpha virt. eigenvalues -- 1.07406 1.10332 1.11337 1.16168 1.17373 Alpha virt. eigenvalues -- 1.20413 1.22199 1.25962 1.30554 1.33185 Alpha virt. eigenvalues -- 1.37716 1.39371 1.49003 1.49425 1.53748 Alpha virt. eigenvalues -- 1.58191 1.58970 1.63599 1.64058 1.67747 Alpha virt. eigenvalues -- 1.69806 1.71823 1.73122 1.76151 1.77609 Alpha virt. eigenvalues -- 1.79276 1.82335 1.82692 1.86583 1.89715 Alpha virt. eigenvalues -- 1.92389 1.93222 1.96652 1.99089 2.00906 Alpha virt. eigenvalues -- 2.02539 2.04852 2.05060 2.07266 2.10164 Alpha virt. eigenvalues -- 2.11854 2.12480 2.18823 2.19886 2.20276 Alpha virt. eigenvalues -- 2.23605 2.25160 2.30641 2.35092 2.37166 Alpha virt. eigenvalues -- 2.38501 2.40627 2.42827 2.43781 2.44723 Alpha virt. eigenvalues -- 2.47305 2.53462 2.57489 2.60878 2.66170 Alpha virt. eigenvalues -- 2.66694 2.69714 2.69736 2.73108 2.77437 Alpha virt. eigenvalues -- 2.78661 2.82348 2.87194 2.89518 2.91333 Alpha virt. eigenvalues -- 2.99836 3.15197 3.99747 4.17102 4.18462 Alpha virt. eigenvalues -- 4.26441 4.28145 4.41682 4.42835 4.55718 Alpha virt. eigenvalues -- 4.56500 4.70947 5.02850 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24055 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 2 2S -0.00011 0.00010 -0.00008 -0.00022 -0.00019 3 2PX 0.00003 -0.00002 0.00001 0.00007 0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00100 -0.00055 0.00017 0.00057 -0.00049 7 3PX -0.00057 0.00029 -0.00030 -0.00022 0.00003 8 3PY 0.00029 0.00004 0.00027 -0.00010 -0.00075 9 3PZ 0.00018 -0.00006 0.00013 0.00006 -0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00011 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00005 0.00007 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00003 0.00002 -0.00002 -0.00009 0.00008 17 2S 0.00012 0.00008 -0.00008 -0.00022 0.00019 18 2PX -0.00003 -0.00001 0.00001 0.00007 -0.00009 19 2PY 0.00001 -0.00002 0.00005 0.00001 0.00004 20 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00106 -0.00040 0.00017 0.00057 0.00049 22 3PX 0.00061 0.00021 -0.00030 -0.00022 -0.00003 23 3PY 0.00028 -0.00008 -0.00027 0.00010 -0.00075 24 3PZ -0.00019 -0.00003 0.00013 0.00006 0.00001 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 26 4YY 0.00003 0.00002 -0.00002 -0.00005 0.00014 27 4ZZ 0.00005 0.00005 -0.00003 -0.00011 0.00011 28 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 29 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 31 3 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00122 32 2S 0.00002 0.00004 0.00022 -0.00023 0.00062 33 2PX -0.00003 -0.00005 0.00000 0.00007 0.00024 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00006 35 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 36 3S 0.00050 0.00010 -0.00141 0.00332 -0.00736 37 3PX 0.00019 0.00027 0.00033 -0.00180 0.00265 38 3PY -0.00021 -0.00003 0.00080 -0.00066 0.00253 39 3PZ -0.00002 -0.00026 -0.00060 -0.00052 0.00021 40 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 41 4YY 0.00003 0.00002 0.00004 -0.00013 0.00024 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 43 4XY -0.00002 -0.00003 -0.00003 0.00001 -0.00006 44 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00007 45 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 46 4 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00017 47 2S 0.00001 -0.00007 -0.00014 -0.00021 0.00045 48 2PX -0.00005 -0.00001 0.00011 0.00012 -0.00014 49 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 50 2PZ -0.00004 -0.00002 0.00000 0.00015 -0.00027 51 3S -0.00015 0.00039 0.00111 0.00006 -0.00066 52 3PX 0.00021 -0.00009 -0.00034 -0.00053 0.00152 53 3PY 0.00012 0.00002 0.00011 -0.00016 0.00105 54 3PZ 0.00025 -0.00006 -0.00055 -0.00021 0.00027 55 4XX 0.00003 -0.00002 -0.00009 -0.00006 0.00011 56 4YY 0.00002 -0.00002 -0.00007 -0.00010 0.00014 57 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 58 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00009 59 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00006 60 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 61 5 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 62 2S -0.00002 -0.00006 -0.00014 -0.00021 -0.00045 63 2PX 0.00005 -0.00001 0.00011 0.00012 0.00014 64 2PY 0.00000 -0.00003 -0.00005 -0.00005 0.00005 65 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00027 66 3S 0.00021 0.00037 0.00111 0.00006 0.00066 67 3PX -0.00022 -0.00006 -0.00034 -0.00053 -0.00153 68 3PY 0.00012 -0.00004 -0.00011 0.00016 0.00105 69 3PZ -0.00025 -0.00003 -0.00055 -0.00021 -0.00027 70 4XX -0.00004 -0.00001 -0.00009 -0.00006 -0.00011 71 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 72 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 73 4XY -0.00001 0.00000 0.00005 -0.00002 -0.00009 74 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00006 75 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 76 6 C 1S 0.00000 0.00001 0.00006 0.00129 0.00123 77 2S -0.00002 0.00004 0.00022 -0.00023 -0.00062 78 2PX 0.00003 -0.00005 0.00000 0.00007 -0.00024 79 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 80 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 81 3S -0.00049 0.00017 -0.00141 0.00331 0.00736 82 3PX -0.00015 0.00029 0.00033 -0.00179 -0.00265 83 3PY -0.00021 0.00006 -0.00080 0.00065 0.00253 84 3PZ -0.00002 -0.00026 -0.00060 -0.00052 -0.00021 85 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 86 4YY -0.00002 0.00002 0.00004 -0.00012 -0.00024 87 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 88 4XY -0.00002 0.00003 0.00003 -0.00001 -0.00006 89 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00007 90 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 91 7 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 92 2S 0.00017 -0.00005 0.00016 -0.00001 -0.00013 93 8 H 1S -0.00001 0.00001 0.00003 0.00001 0.00002 94 2S -0.00017 -0.00003 0.00016 -0.00001 0.00013 95 9 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 96 2S 0.00004 0.00001 -0.00023 0.00015 -0.00026 97 10 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00017 98 2S -0.00011 -0.00017 -0.00021 -0.00038 0.00045 99 11 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00008 100 2S 0.00015 -0.00002 0.00018 0.00047 0.00094 101 12 H 1S -0.00001 0.00001 0.00001 -0.00014 -0.00010 102 2S -0.00003 0.00002 -0.00023 0.00015 0.00026 103 13 H 1S -0.00008 0.00003 -0.00009 -0.00002 -0.00017 104 2S 0.00009 -0.00018 -0.00021 -0.00038 -0.00045 105 14 H 1S -0.00004 -0.00001 0.00000 0.00003 -0.00008 106 2S -0.00015 0.00000 0.00018 0.00047 -0.00094 107 15 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 108 2S 0.00002 0.00033 0.04860 -0.00066 0.00000 109 2PX 0.00001 0.00017 0.00073 -0.00005 0.00000 110 2PY 0.00041 -0.00003 0.00000 0.00000 0.00017 111 2PZ -0.00001 -0.00020 -0.00049 -0.00005 0.00000 112 3S -0.00020 -0.00293 -0.01443 0.00259 0.00000 113 3PX -0.00004 -0.00055 -0.00109 0.00150 0.00000 114 3PY -0.00111 0.00008 0.00000 0.00000 -0.00002 115 3PZ 0.00005 0.00067 0.00011 -0.00037 0.00000 116 4XX 0.00001 0.00012 -0.00869 0.00004 0.00000 117 4YY 0.00003 0.00041 -0.00875 -0.00006 0.00000 118 4ZZ 0.00001 0.00012 -0.00872 -0.00012 0.00000 119 4XY 0.00015 -0.00001 0.00000 0.00000 0.00002 120 4XZ -0.00001 -0.00010 0.00002 -0.00020 0.00000 121 4YZ -0.00017 0.00001 0.00000 0.00000 0.00003 122 16 C 1S -0.00001 0.00000 -0.00018 0.70195 0.70289 123 2S -0.00008 0.00016 -0.00041 0.03501 0.03655 124 2PX 0.00022 -0.00021 0.00003 -0.00036 -0.00026 125 2PY 0.00008 -0.00009 -0.00015 0.00010 -0.00002 126 2PZ -0.00009 0.00008 -0.00002 0.00042 0.00053 127 3S 0.00155 -0.00132 0.00131 -0.01057 -0.02667 128 3PX -0.00117 0.00072 -0.00064 -0.00027 -0.00017 129 3PY -0.00022 0.00038 0.00045 0.00072 -0.00519 130 3PZ 0.00045 -0.00019 0.00087 -0.00158 -0.00539 131 4XX -0.00018 0.00015 0.00007 -0.00615 -0.00588 132 4YY -0.00009 0.00003 -0.00008 -0.00639 -0.00577 133 4ZZ -0.00005 0.00004 -0.00006 -0.00607 -0.00566 134 4XY -0.00006 0.00008 -0.00003 0.00005 -0.00001 135 4XZ 0.00007 -0.00007 -0.00013 -0.00005 -0.00002 136 4YZ 0.00003 -0.00005 0.00002 0.00012 -0.00002 137 17 C 1S 0.00001 0.00000 -0.00018 0.70251 -0.70233 138 2S 0.00010 0.00014 -0.00041 0.03504 -0.03653 139 2PX -0.00025 -0.00017 0.00003 -0.00036 0.00026 140 2PY 0.00010 0.00008 0.00015 -0.00010 -0.00002 141 2PZ 0.00010 0.00007 -0.00002 0.00042 -0.00053 142 3S -0.00171 -0.00110 0.00131 -0.01059 0.02666 143 3PX 0.00126 0.00055 -0.00064 -0.00027 0.00017 144 3PY -0.00027 -0.00034 -0.00045 -0.00072 -0.00519 145 3PZ -0.00047 -0.00013 0.00087 -0.00159 0.00539 146 4XX 0.00020 0.00012 0.00007 -0.00615 0.00588 147 4YY 0.00010 0.00002 -0.00008 -0.00640 0.00576 148 4ZZ 0.00005 0.00003 -0.00006 -0.00607 0.00566 149 4XY -0.00007 -0.00007 0.00003 -0.00005 -0.00001 150 4XZ -0.00008 -0.00006 -0.00013 -0.00005 0.00002 151 4YZ 0.00003 0.00005 -0.00002 -0.00012 -0.00002 152 18 H 1S 0.00001 0.00013 -0.00005 -0.00017 0.00000 153 2S 0.00001 0.00008 0.00298 -0.00034 0.00000 154 19 H 1S -0.00008 0.00009 0.00004 -0.00019 0.00010 155 2S 0.00000 0.00008 0.00021 0.00147 0.00075 156 20 H 1S 0.00009 0.00007 0.00004 -0.00019 -0.00010 157 2S 0.00001 0.00008 0.00021 0.00147 -0.00075 158 21 H 1S 0.00001 0.00018 -0.00019 -0.00002 0.00000 159 2S 0.00001 0.00011 0.00235 0.00025 0.00000 160 22 O 1S -0.65158 0.74895 -0.00010 -0.00007 -0.00019 161 2S -0.01684 0.01943 -0.00013 -0.00015 -0.00071 162 2PX -0.00020 0.00023 0.00009 -0.00008 -0.00006 163 2PY -0.00054 0.00059 -0.00002 0.00000 -0.00002 164 2PZ -0.00003 0.00005 -0.00006 0.00005 0.00000 165 3S -0.00864 0.00984 0.00191 0.00141 0.00587 166 3PX -0.00032 0.00021 -0.00062 0.00065 0.00168 167 3PY -0.00019 0.00040 0.00000 -0.00030 0.00068 168 3PZ 0.00008 -0.00008 0.00039 -0.00031 -0.00015 169 4XX 0.00542 -0.00619 -0.00024 -0.00037 -0.00052 170 4YY 0.00540 -0.00628 -0.00052 -0.00006 -0.00050 171 4ZZ 0.00540 -0.00618 -0.00009 -0.00021 -0.00047 172 4XY -0.00001 0.00000 0.00016 -0.00007 -0.00007 173 4XZ 0.00000 0.00005 0.00016 0.00021 0.00027 174 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 175 23 O 1S 0.74894 0.65158 -0.00010 -0.00007 0.00019 176 2S 0.01937 0.01692 -0.00013 -0.00015 0.00071 177 2PX 0.00023 0.00020 0.00009 -0.00008 0.00006 178 2PY -0.00061 -0.00051 0.00002 0.00000 -0.00002 179 2PZ 0.00003 0.00005 -0.00006 0.00005 0.00000 180 3S 0.00992 0.00855 0.00191 0.00142 -0.00587 181 3PX 0.00035 0.00017 -0.00062 0.00065 -0.00168 182 3PY -0.00024 -0.00037 0.00000 0.00030 0.00068 183 3PZ -0.00009 -0.00007 0.00039 -0.00031 0.00015 184 4XX -0.00622 -0.00538 -0.00024 -0.00037 0.00052 185 4YY -0.00622 -0.00547 -0.00052 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151 4YZ 0.00833 152 18 H 1S 0.54212 153 2S 0.32914 154 19 H 1S 0.53413 155 2S 0.32284 156 20 H 1S 0.53413 157 2S 0.32284 158 21 H 1S 0.53885 159 2S 0.31200 160 22 O 1S 1.99238 161 2S 0.89468 162 2PX 0.89270 163 2PY 0.95059 164 2PZ 1.05838 165 3S 1.02982 166 3PX 0.49962 167 3PY 0.56958 168 3PZ 0.62480 169 4XX 0.00430 170 4YY -0.00294 171 4ZZ -0.01009 172 4XY 0.00719 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99238 176 2S 0.89468 177 2PX 0.89270 178 2PY 0.95059 179 2PZ 1.05838 180 3S 1.02981 181 3PX 0.49962 182 3PY 0.56958 183 3PZ 0.62481 184 4XX 0.00430 185 4YY -0.00294 186 4ZZ -0.01009 187 4XY 0.00719 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983993 0.652719 -0.049407 -0.034148 -0.027278 0.343017 2 C 0.652719 4.983994 0.343016 -0.027278 -0.034148 -0.049407 3 C -0.049407 0.343016 5.068161 0.345121 -0.039869 0.008563 4 C -0.034148 -0.027278 0.345121 5.092640 0.356037 -0.039869 5 C -0.027278 -0.034148 -0.039869 0.356037 5.092641 0.345121 6 C 0.343017 -0.049407 0.008563 -0.039869 0.345121 5.068159 7 H 0.367388 -0.047090 0.005332 -0.000178 0.003723 -0.044067 8 H -0.047090 0.367388 -0.044067 0.003723 -0.000178 0.005332 9 H 0.006466 -0.033903 0.369554 -0.040295 0.005118 -0.000038 10 H 0.000925 0.005231 -0.033161 0.360278 -0.034276 0.001513 11 H -0.004724 0.002036 0.001718 -0.031219 0.368138 -0.030132 12 H -0.033903 0.006466 -0.000038 0.005118 -0.040295 0.369554 13 H 0.005231 0.000925 0.001513 -0.034276 0.360278 -0.033161 14 H 0.002036 -0.004725 -0.030132 0.368139 -0.031219 0.001718 15 C -0.000137 -0.000137 0.000733 0.000532 0.000531 0.000733 16 C -0.036275 -0.016835 -0.046618 -0.024037 -0.025010 0.344449 17 C -0.016836 -0.036275 0.344448 -0.025010 -0.024037 -0.046617 18 H -0.000114 -0.000114 0.002596 -0.001001 -0.001001 0.002596 19 H 0.001913 0.001161 0.003153 0.000035 0.005565 -0.057186 20 H 0.001161 0.001913 -0.057186 0.005565 0.000035 0.003153 21 H 0.000015 0.000015 -0.000398 0.000144 0.000144 -0.000398 22 O 0.002649 0.000858 -0.001103 0.000941 -0.002142 -0.046741 23 O 0.000858 0.002649 -0.046740 -0.002142 0.000941 -0.001103 7 8 9 10 11 12 1 C 0.367388 -0.047090 0.006466 0.000925 -0.004724 -0.033903 2 C -0.047090 0.367388 -0.033903 0.005231 0.002036 0.006466 3 C 0.005332 -0.044067 0.369554 -0.033161 0.001718 -0.000038 4 C -0.000178 0.003723 -0.040295 0.360278 -0.031219 0.005118 5 C 0.003723 -0.000178 0.005118 -0.034276 0.368138 -0.040295 6 C -0.044067 0.005332 -0.000038 0.001513 -0.030132 0.369554 7 H 0.592862 -0.006086 -0.000115 0.000021 0.000541 -0.006161 8 H -0.006086 0.592861 -0.006161 -0.000204 -0.000009 -0.000115 9 H -0.000115 -0.006161 0.608524 -0.001192 -0.000147 0.000001 10 H 0.000021 -0.000204 -0.001192 0.592702 0.004334 -0.000133 11 H 0.000541 -0.000009 -0.000147 0.004334 0.593569 -0.002431 12 H -0.006161 -0.000115 0.000001 -0.000133 -0.002431 0.608524 13 H -0.000204 0.000021 -0.000133 -0.010892 -0.035493 -0.001191 14 H -0.000009 0.000541 -0.002431 -0.035493 -0.011334 -0.000147 15 C 0.000001 0.000001 -0.000360 -0.000878 0.000028 -0.000360 16 C 0.002529 -0.000007 0.005106 0.002704 0.004390 -0.035563 17 C -0.000007 0.002529 -0.035563 -0.010018 0.000180 0.005106 18 H 0.000001 0.000001 0.000075 0.000132 0.000003 0.000075 19 H 0.000257 0.000006 -0.000130 -0.000033 -0.000132 -0.004831 20 H 0.000006 0.000257 -0.004831 0.000240 0.000008 -0.000130 21 H 0.000000 0.000000 -0.000002 0.000142 -0.000002 -0.000002 22 O -0.000059 0.000003 -0.000068 -0.000406 0.000184 0.000921 23 O 0.000003 -0.000059 0.000921 0.010293 -0.000019 -0.000068 13 14 15 16 17 18 1 C 0.005231 0.002036 -0.000137 -0.036275 -0.016836 -0.000114 2 C 0.000925 -0.004725 -0.000137 -0.016835 -0.036275 -0.000114 3 C 0.001513 -0.030132 0.000733 -0.046618 0.344448 0.002596 4 C -0.034276 0.368139 0.000532 -0.024037 -0.025010 -0.001001 5 C 0.360278 -0.031219 0.000531 -0.025010 -0.024037 -0.001001 6 C -0.033161 0.001718 0.000733 0.344449 -0.046617 0.002596 7 H -0.000204 -0.000009 0.000001 0.002529 -0.000007 0.000001 8 H 0.000021 0.000541 0.000001 -0.000007 0.002529 0.000001 9 H -0.000133 -0.002431 -0.000360 0.005106 -0.035563 0.000075 10 H -0.010892 -0.035493 -0.000878 0.002704 -0.010018 0.000132 11 H -0.035493 -0.011334 0.000028 0.004390 0.000180 0.000003 12 H -0.001191 -0.000147 -0.000360 -0.035563 0.005106 0.000075 13 H 0.592701 0.004334 -0.000878 -0.010018 0.002704 0.000132 14 H 0.004334 0.593568 0.000028 0.000180 0.004390 0.000003 15 C -0.000878 0.000028 4.661043 -0.053700 -0.053700 0.347647 16 C -0.010018 0.000180 -0.053700 4.901093 0.326158 0.002399 17 C 0.002704 0.004390 -0.053700 0.326158 4.901091 0.002398 18 H 0.000132 0.000003 0.347647 0.002399 0.002398 0.684277 19 H 0.000240 0.000008 0.005784 0.374896 -0.034080 -0.000563 20 H -0.000033 -0.000132 0.005784 -0.034079 0.374896 -0.000563 21 H 0.000142 -0.000002 0.371795 0.002740 0.002741 -0.062482 22 O 0.010293 -0.000019 0.254742 0.219243 -0.031251 -0.052615 23 O -0.000406 0.000184 0.254743 -0.031252 0.219243 -0.052615 19 20 21 22 23 1 C 0.001913 0.001161 0.000015 0.002649 0.000858 2 C 0.001161 0.001913 0.000015 0.000858 0.002649 3 C 0.003153 -0.057186 -0.000398 -0.001103 -0.046740 4 C 0.000035 0.005565 0.000144 0.000941 -0.002142 5 C 0.005565 0.000035 0.000144 -0.002142 0.000941 6 C -0.057186 0.003153 -0.000398 -0.046741 -0.001103 7 H 0.000257 0.000006 0.000000 -0.000059 0.000003 8 H 0.000006 0.000257 0.000000 0.000003 -0.000059 9 H -0.000130 -0.004831 -0.000002 -0.000068 0.000921 10 H -0.000033 0.000240 0.000142 -0.000406 0.010293 11 H -0.000132 0.000008 -0.000002 0.000184 -0.000019 12 H -0.004831 -0.000130 -0.000002 0.000921 -0.000068 13 H 0.000240 -0.000033 0.000142 0.010293 -0.000406 14 H 0.000008 -0.000132 -0.000002 -0.000019 0.000184 15 C 0.005784 0.005784 0.371795 0.254742 0.254743 16 C 0.374896 -0.034079 0.002740 0.219243 -0.031252 17 C -0.034080 0.374896 0.002741 -0.031251 0.219243 18 H -0.000563 -0.000563 -0.062482 -0.052615 -0.052615 19 H 0.607855 -0.005356 0.000197 -0.044325 0.002536 20 H -0.005356 0.607855 0.000197 0.002536 -0.044325 21 H 0.000197 0.000197 0.604583 -0.034361 -0.034361 22 O -0.044325 0.002536 -0.034361 8.286401 -0.046043 23 O 0.002536 -0.044325 -0.034361 -0.046043 8.286398 Mulliken charges: 1 1 C -0.118458 2 C -0.118459 3 C -0.145189 4 C -0.278817 5 C -0.278817 6 C -0.145189 7 H 0.131315 8 H 0.131315 9 H 0.129606 10 H 0.148171 11 H 0.140511 12 H 0.129606 13 H 0.148172 14 H 0.140511 15 C 0.206027 16 C 0.127510 17 C 0.127511 18 H 0.128736 19 H 0.143031 20 H 0.143032 21 H 0.149153 22 O -0.519638 23 O -0.519637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012856 2 C 0.012856 3 C -0.015583 4 C 0.009865 5 C 0.009865 6 C -0.015583 15 C 0.483916 16 C 0.270542 17 C 0.270543 22 O -0.519638 23 O -0.519637 Electronic spatial extent (au): = 1324.6021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3628 Y= 0.0000 Z= 0.1181 Tot= 1.3679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5443 YY= -66.7323 ZZ= -63.3265 XY= 0.0000 XZ= -2.0287 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3234 YY= -1.8646 ZZ= 1.5412 XY= 0.0000 XZ= -2.0287 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2888 YYY= 0.0001 ZZZ= -2.7000 XYY= 9.5742 XXY= -0.0001 XXZ= 1.7849 XZZ= -6.5507 YZZ= 0.0000 YYZ= -2.7123 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7438 YYYY= -450.9128 ZZZZ= -383.5150 XXXY= 0.0003 XXXZ= -15.5520 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 8.5374 ZZZY= 0.0001 XXYY= -233.9610 XXZZ= -209.3944 YYZZ= -136.5669 XXYZ= 0.0000 YYXZ= -4.0913 ZZXY= -0.0001 N-N= 6.751500449670D+02 E-N=-2.515464727137D+03 KE= 4.958040022012D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147634 29.026811 2 O -19.147630 29.026764 3 O -10.277424 15.889688 4 O -10.240724 15.887568 5 O -10.240545 15.896269 6 O -10.193954 15.895417 7 O -10.193926 15.886181 8 O -10.185450 15.874845 9 O -10.184623 15.888811 10 O -10.183848 15.882920 11 O -10.183653 15.889398 12 O -1.066445 2.259682 13 O -0.980081 2.722376 14 O -0.861550 1.371630 15 O -0.749167 1.541793 16 O -0.748118 1.508441 17 O -0.740327 1.544540 18 O -0.638072 1.724114 19 O -0.614205 1.554767 20 O -0.590726 1.503596 21 O -0.586763 1.470867 22 O -0.525129 0.984701 23 O -0.508041 1.065285 24 O -0.495026 1.515983 25 O -0.479270 1.456235 26 O -0.448403 1.108670 27 O -0.430741 1.554826 28 O -0.428827 1.401494 29 O -0.406580 1.371351 30 O -0.403564 1.311257 31 O -0.397136 1.177378 32 O -0.385167 1.203664 33 O -0.372627 1.538979 34 O -0.352646 1.601587 35 O -0.329341 2.134810 36 O -0.321984 1.646360 37 O -0.302654 1.509688 38 O -0.301917 1.546062 39 O -0.260834 1.627035 40 O -0.259828 2.131594 41 O -0.236960 1.768563 42 V 0.011862 1.423221 43 V 0.077401 0.945624 44 V 0.096170 1.103964 45 V 0.109634 1.075108 46 V 0.123008 1.951604 47 V 0.130578 1.238726 48 V 0.138359 1.343259 49 V 0.141284 1.025463 50 V 0.154950 1.156487 51 V 0.171044 1.260789 52 V 0.171113 1.662386 53 V 0.171819 1.353813 54 V 0.198275 2.053729 55 V 0.200768 1.223651 56 V 0.210040 1.422858 57 V 0.212943 1.702696 58 V 0.224759 1.708705 59 V 0.225751 1.204652 60 V 0.241481 1.600215 61 V 0.243979 1.642204 62 V 0.253043 1.649181 63 V 0.279779 1.702506 64 V 0.314265 2.572059 65 V 0.344480 1.867577 66 V 0.395239 2.122896 67 V 0.422579 2.116788 68 V 0.486238 1.664156 69 V 0.499992 1.952562 70 V 0.514783 1.786859 71 V 0.531313 1.877806 72 V 0.548112 2.568116 73 V 0.556618 2.002431 74 V 0.562652 2.261707 75 V 0.592830 2.311959 76 V 0.598849 2.405801 77 V 0.604352 2.359952 78 V 0.622747 2.207207 79 V 0.639547 2.525785 80 V 0.640691 2.277230 81 V 0.661570 2.342159 82 V 0.676351 2.524227 83 V 0.678816 2.649057 84 V 0.710294 2.396161 85 V 0.712870 2.251983 86 V 0.768183 2.261145 87 V 0.791223 2.058369 88 V 0.805283 2.667795 89 V 0.809808 2.235275 90 V 0.829228 2.504972 91 V 0.830106 2.670257 92 V 0.839609 2.728711 93 V 0.844210 2.729039 94 V 0.852912 2.491767 95 V 0.859811 2.571886 96 V 0.865718 2.696790 97 V 0.879992 2.626092 98 V 0.898061 2.562428 99 V 0.913478 2.659894 100 V 0.913644 2.391451 101 V 0.933574 2.694007 102 V 0.937591 2.785539 103 V 0.942156 2.781158 104 V 0.961619 2.412203 105 V 1.031216 2.555676 106 V 1.036611 2.761344 107 V 1.074057 2.327831 108 V 1.103321 2.818349 109 V 1.113368 3.133806 110 V 1.161682 2.395402 111 V 1.173729 2.571727 112 V 1.204126 2.572662 113 V 1.221992 2.318102 114 V 1.259618 2.509855 115 V 1.305544 2.580138 116 V 1.331852 2.540080 117 V 1.377161 2.968135 118 V 1.393708 2.869732 119 V 1.490028 2.675631 120 V 1.494254 2.633125 121 V 1.537483 2.718326 122 V 1.581908 2.733796 123 V 1.589695 2.702947 124 V 1.635986 2.843470 125 V 1.640579 2.938147 126 V 1.677475 2.901121 127 V 1.698064 2.990707 128 V 1.718231 3.021841 129 V 1.731221 2.966256 130 V 1.761506 3.076955 131 V 1.776086 3.023213 132 V 1.792762 3.070036 133 V 1.823355 3.323500 134 V 1.826925 3.009069 135 V 1.865830 3.321789 136 V 1.897154 3.230527 137 V 1.923891 3.305525 138 V 1.932222 3.385032 139 V 1.966523 3.813086 140 V 1.990885 3.478850 141 V 2.009063 3.688854 142 V 2.025386 3.448824 143 V 2.048522 3.456329 144 V 2.050600 3.711362 145 V 2.072659 3.503022 146 V 2.101638 3.515503 147 V 2.118545 3.566016 148 V 2.124802 3.541438 149 V 2.188225 3.443968 150 V 2.198862 3.723364 151 V 2.202764 3.985848 152 V 2.236048 3.747342 153 V 2.251601 3.643568 154 V 2.306405 3.762209 155 V 2.350918 3.728399 156 V 2.371663 3.811010 157 V 2.385006 3.778508 158 V 2.406267 3.737963 159 V 2.428267 3.970080 160 V 2.437811 3.883192 161 V 2.447225 3.882042 162 V 2.473050 3.927573 163 V 2.534618 3.959084 164 V 2.574888 4.025798 165 V 2.608779 4.255879 166 V 2.661705 4.187935 167 V 2.666938 4.142457 168 V 2.697145 4.224128 169 V 2.697356 4.170143 170 V 2.731076 4.242181 171 V 2.774367 4.458592 172 V 2.786614 4.314661 173 V 2.823479 4.367716 174 V 2.871938 4.586304 175 V 2.895184 4.661620 176 V 2.913328 4.624346 177 V 2.998360 4.599705 178 V 3.151967 5.081255 179 V 3.997468 10.765951 180 V 4.171020 10.159107 181 V 4.184622 10.552328 182 V 4.264407 10.282715 183 V 4.281454 10.292455 184 V 4.416822 10.680871 185 V 4.428347 10.553693 186 V 4.557181 10.557357 187 V 4.565003 10.641631 188 V 4.709471 11.103192 189 V 5.028502 12.111934 Total kinetic energy from orbitals= 4.958040022012D+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 -0.004555367 0.001281801 0.002550482 2 6 -0.004555503 -0.001282145 0.002551563 3 6 0.002726069 0.001821130 -0.004852501 4 6 -0.003375481 0.007547814 0.007595943 5 6 -0.003375560 -0.007548083 0.007595682 6 6 0.002726554 -0.001820970 -0.004851596 7 1 0.006964131 0.000394428 -0.003532804 8 1 0.006964450 -0.000394014 -0.003533089 9 1 -0.000220842 -0.008646849 -0.001011534 10 1 0.005283681 -0.001209571 -0.002940425 11 1 -0.003993178 0.000771225 -0.004261331 12 1 -0.000221031 0.008647097 -0.001011295 13 1 0.005283925 0.001209618 -0.002940576 14 1 -0.003993290 -0.000771251 -0.004261287 15 6 0.018733999 -0.000000634 -0.023544778 16 6 -0.012761046 -0.007507427 0.002779514 17 6 -0.012760510 0.007506828 0.002779840 18 1 -0.007545576 0.000000269 -0.000041332 19 1 0.006818815 0.006265357 0.006255371 20 1 0.006818530 -0.006265414 0.006255058 21 1 0.001403167 0.000000044 0.009570662 22 8 -0.003183131 0.013071495 0.004423962 23 8 -0.003182806 -0.013070748 0.004424472 ------------------------------------------------------------------- Cartesian Forces: Max 0.023544778 RMS 0.006548002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013040514 RMS 0.003037161 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 --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07766 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25431 0.25787 0.27145 0.27713 0.27808 Eigenvalues --- 0.29934 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33158 0.33158 0.33287 0.33287 0.33737 Eigenvalues --- 0.33775 0.36141 0.36216 0.36216 0.36268 Eigenvalues --- 0.39157 0.39364 0.50944 RFO step: Lambda=-7.83477136D-03 EMin= 3.62607729D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02393346 RMS(Int)= 0.00060932 Iteration 2 RMS(Cart)= 0.00055012 RMS(Int)= 0.00029781 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53608 -0.00451 0.00000 -0.01018 -0.01029 2.52579 R2 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R3 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R4 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R5 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R6 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R7 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R8 2.93618 -0.00190 0.00000 -0.00690 -0.00679 2.92940 R9 2.91803 0.00363 0.00000 0.01766 0.01742 2.93545 R10 2.08774 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R11 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R12 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R13 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R14 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R15 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R16 2.93618 -0.00190 0.00000 -0.00690 -0.00678 2.92940 R17 2.07711 -0.00125 0.00000 -0.00362 -0.00362 2.07349 R18 2.07776 -0.00404 0.00000 -0.01170 -0.01170 2.06606 R19 2.71839 -0.01304 0.00000 -0.03307 -0.03293 2.68547 R20 2.71839 -0.01304 0.00000 -0.03306 -0.03293 2.68546 R21 2.94320 -0.00461 0.00000 -0.01536 -0.01519 2.92802 R22 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06638 R23 2.72829 -0.00478 0.00000 -0.01169 -0.01173 2.71655 R24 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06638 R25 2.72829 -0.00478 0.00000 -0.01169 -0.01173 2.71655 A1 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A2 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17625 A3 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A4 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A5 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17626 A6 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A7 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A8 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A9 1.84543 0.00091 0.00000 0.01530 0.01532 1.86074 A10 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A11 1.90733 -0.00100 0.00000 -0.00716 -0.00718 1.90015 A12 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A13 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A14 1.90691 0.00013 0.00000 -0.00068 -0.00062 1.90629 A15 1.91162 -0.00082 0.00000 -0.01314 -0.01310 1.89852 A16 1.93616 0.00126 0.00000 0.01250 0.01241 1.94857 A17 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A18 1.85903 -0.00024 0.00000 0.00182 0.00169 1.86072 A19 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A20 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A21 1.93616 0.00126 0.00000 0.01250 0.01241 1.94857 A22 1.91162 -0.00082 0.00000 -0.01314 -0.01310 1.89852 A23 1.90691 0.00013 0.00000 -0.00068 -0.00062 1.90629 A24 1.85903 -0.00024 0.00000 0.00182 0.00169 1.86072 A25 1.87395 0.00148 0.00000 0.01240 0.01242 1.88637 A26 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A27 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A28 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A29 1.90733 -0.00100 0.00000 -0.00715 -0.00717 1.90015 A30 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A31 2.01672 -0.00807 0.00000 -0.07573 -0.07566 1.94106 A32 1.91190 0.00110 0.00000 0.00983 0.00968 1.92158 A33 1.91191 0.00110 0.00000 0.00982 0.00967 1.92158 A34 1.87344 0.00160 0.00000 0.02229 0.02160 1.89504 A35 1.87344 0.00160 0.00000 0.02229 0.02160 1.89504 A36 1.87072 0.00347 0.00000 0.01796 0.01771 1.88843 A37 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A38 1.95101 -0.00290 0.00000 -0.03698 -0.03839 1.91262 A39 1.95073 0.00338 0.00000 0.03616 0.03606 1.98679 A40 1.99175 -0.00099 0.00000 -0.03062 -0.03175 1.96000 A41 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A42 1.81457 0.00220 0.00000 0.04218 0.04286 1.85742 A43 1.91453 0.00026 0.00000 -0.00343 -0.00357 1.91096 A44 1.95101 -0.00290 0.00000 -0.03697 -0.03839 1.91262 A45 1.95074 0.00338 0.00000 0.03616 0.03606 1.98680 A46 1.99175 -0.00099 0.00000 -0.03062 -0.03175 1.96000 A47 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A48 1.81456 0.00220 0.00000 0.04218 0.04286 1.85742 A49 1.91061 -0.00017 0.00000 -0.00788 -0.00762 1.90298 A50 1.91061 -0.00017 0.00000 -0.00788 -0.00762 1.90298 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12519 0.00084 0.00000 0.00552 0.00532 3.13050 D3 -3.12519 -0.00084 0.00000 -0.00553 -0.00532 -3.13050 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00381 -0.00087 0.00000 -0.00806 -0.00815 -1.01195 D6 -3.13984 -0.00112 0.00000 -0.01274 -0.01262 3.13072 D7 1.03106 -0.00087 0.00000 -0.00293 -0.00269 1.02837 D8 2.12264 -0.00019 0.00000 -0.00354 -0.00364 2.11900 D9 -0.01340 -0.00044 0.00000 -0.00821 -0.00811 -0.02151 D10 -2.12569 -0.00019 0.00000 0.00160 0.00182 -2.12387 D11 1.00380 0.00087 0.00000 0.00807 0.00815 1.01195 D12 3.13983 0.00112 0.00000 0.01274 0.01263 -3.13072 D13 -1.03107 0.00087 0.00000 0.00293 0.00270 -1.02837 D14 -2.12263 0.00019 0.00000 0.00354 0.00364 -2.11899 D15 0.01340 0.00044 0.00000 0.00821 0.00811 0.02151 D16 2.12569 0.00019 0.00000 -0.00160 -0.00182 2.12387 D17 -0.95496 -0.00015 0.00000 -0.00566 -0.00579 -0.96075 D18 -3.08422 -0.00087 0.00000 -0.01407 -0.01410 -3.09832 D19 1.16879 -0.00020 0.00000 -0.00845 -0.00845 1.16034 D20 -3.11773 0.00019 0.00000 -0.00009 -0.00024 -3.11797 D21 1.03620 -0.00053 0.00000 -0.00851 -0.00856 1.02764 D22 -0.99398 0.00015 0.00000 -0.00288 -0.00290 -0.99689 D23 1.03880 0.00120 0.00000 0.01519 0.01511 1.05391 D24 -1.09046 0.00047 0.00000 0.00677 0.00680 -1.08366 D25 -3.12064 0.00115 0.00000 0.01240 0.01245 -3.10819 D26 0.97656 -0.00051 0.00000 -0.00047 -0.00032 0.97624 D27 -1.25088 0.00279 0.00000 0.07067 0.07017 -1.18071 D28 3.00649 -0.00027 0.00000 0.01834 0.01856 3.02505 D29 -1.03558 -0.00223 0.00000 -0.01941 -0.01933 -1.05490 D30 3.02017 0.00107 0.00000 0.05172 0.05116 3.07134 D31 0.99435 -0.00199 0.00000 -0.00060 -0.00045 0.99391 D32 3.11893 -0.00130 0.00000 -0.01225 -0.01217 3.10676 D33 0.89150 0.00201 0.00000 0.05888 0.05832 0.94982 D34 -1.13432 -0.00105 0.00000 0.00655 0.00671 -1.12761 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.11320 -0.00123 0.00000 -0.01679 -0.01683 2.09637 D37 -2.11179 -0.00002 0.00000 -0.00039 -0.00032 -2.11211 D38 2.11180 0.00002 0.00000 0.00039 0.00032 2.11211 D39 -2.05819 -0.00121 0.00000 -0.01640 -0.01651 -2.07470 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.11319 0.00123 0.00000 0.01679 0.01683 -2.09637 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.05820 0.00121 0.00000 0.01640 0.01651 2.07471 D44 0.95495 0.00015 0.00000 0.00566 0.00579 0.96075 D45 3.11772 -0.00019 0.00000 0.00010 0.00025 3.11797 D46 -1.03880 -0.00120 0.00000 -0.01518 -0.01511 -1.05391 D47 -1.16879 0.00020 0.00000 0.00845 0.00845 -1.16034 D48 0.99398 -0.00015 0.00000 0.00289 0.00291 0.99688 D49 3.12064 -0.00115 0.00000 -0.01239 -0.01245 3.10819 D50 3.08421 0.00087 0.00000 0.01407 0.01411 3.09832 D51 -1.03620 0.00053 0.00000 0.00851 0.00856 -1.02764 D52 1.09045 -0.00047 0.00000 -0.00677 -0.00680 1.08366 D53 -0.97655 0.00051 0.00000 0.00047 0.00032 -0.97623 D54 1.25089 -0.00279 0.00000 -0.07067 -0.07017 1.18072 D55 -3.00648 0.00027 0.00000 -0.01834 -0.01856 -3.02504 D56 1.03558 0.00223 0.00000 0.01941 0.01933 1.05491 D57 -3.02016 -0.00107 0.00000 -0.05172 -0.05116 -3.07133 D58 -0.99434 0.00199 0.00000 0.00061 0.00045 -0.99390 D59 -3.11893 0.00130 0.00000 0.01225 0.01217 -3.10676 D60 -0.89149 -0.00201 0.00000 -0.05888 -0.05832 -0.94981 D61 1.13433 0.00105 0.00000 -0.00655 -0.00671 1.12762 D62 -1.75060 -0.00345 0.00000 -0.02900 -0.02912 -1.77972 D63 2.33038 0.00479 0.00000 0.04384 0.04428 2.37466 D64 0.32240 0.00047 0.00000 -0.00156 -0.00138 0.32102 D65 1.75059 0.00345 0.00000 0.02901 0.02913 1.77971 D66 -2.33038 -0.00479 0.00000 -0.04384 -0.04428 -2.37467 D67 -0.32241 -0.00047 0.00000 0.00156 0.00138 -0.32102 D68 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 2.20450 -0.00444 0.00000 -0.07606 -0.07573 2.12877 D70 -2.10088 -0.00324 0.00000 -0.04075 -0.04058 -2.14146 D71 -2.20452 0.00444 0.00000 0.07606 0.07573 -2.12879 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D73 1.97779 0.00121 0.00000 0.03532 0.03515 2.01294 D74 2.10087 0.00324 0.00000 0.04075 0.04058 2.14145 D75 -1.97781 -0.00121 0.00000 -0.03531 -0.03515 -2.01296 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 1.88070 0.00143 0.00000 0.01819 0.01826 1.89896 D78 -0.19614 0.00027 0.00000 0.00337 0.00324 -0.19290 D79 -2.29521 0.00108 0.00000 0.01875 0.01959 -2.27562 D80 -1.88068 -0.00143 0.00000 -0.01820 -0.01826 -1.89894 D81 0.19616 -0.00027 0.00000 -0.00338 -0.00324 0.19291 D82 2.29523 -0.00108 0.00000 -0.01876 -0.01960 2.27564 Item Value Threshold Converged? Maximum Force 0.013041 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.134598 0.001800 NO RMS Displacement 0.023971 0.001200 NO Predicted change in Energy=-4.221492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021997 -0.668287 -0.665200 2 6 0 2.021995 0.668304 -0.665188 3 6 0 0.793829 1.291928 -0.025392 4 6 0 0.697413 0.776674 1.434668 5 6 0 0.697415 -0.776701 1.434654 6 6 0 0.793833 -1.291928 -0.025416 7 1 0 2.819086 -1.286848 -1.069261 8 1 0 2.819082 1.286876 -1.069236 9 1 0 0.819729 2.384881 -0.051264 10 1 0 -0.207787 1.180675 1.900622 11 1 0 1.545297 -1.170954 2.004213 12 1 0 0.819738 -2.384880 -0.051308 13 1 0 -0.207785 -1.180712 1.900598 14 1 0 1.545294 1.170919 2.004233 15 6 0 -2.312518 0.000000 0.309973 16 6 0 -0.431595 -0.774714 -0.821557 17 6 0 -0.431596 0.774725 -0.821546 18 1 0 -2.189832 -0.000003 1.400337 19 1 0 -0.413213 -1.189631 -1.833097 20 1 0 -0.413206 1.189656 -1.833080 21 1 0 -3.369584 -0.000001 0.030784 22 8 0 -1.696136 -1.151129 -0.250799 23 8 0 -1.696142 1.151131 -0.250795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336591 0.000000 3 C 2.400041 1.518762 0.000000 4 C 2.872609 2.485087 1.551309 0.000000 5 C 2.485087 2.872610 2.533823 1.553375 0.000000 6 C 1.518762 2.400041 2.583856 2.533822 1.551309 7 H 1.086846 2.149709 3.441136 3.876762 3.321344 8 H 2.149709 1.086845 2.278439 3.321343 3.876762 9 H 3.338293 2.183800 1.093566 2.193008 3.495499 10 H 3.869630 3.437707 2.173739 1.095315 2.206317 11 H 2.757840 3.276555 3.278688 2.199215 1.094868 12 H 2.183800 3.338293 3.676990 3.495499 2.193008 13 H 3.437706 3.869630 3.290383 2.206317 1.095315 14 H 3.276553 2.757838 2.167654 1.094868 2.199215 15 C 4.492838 4.492836 3.380967 3.305729 3.305732 16 C 2.460872 2.850765 2.531117 2.961759 2.522926 17 C 2.850763 2.460870 1.550169 2.522928 2.961761 18 H 4.738413 4.738409 3.550215 2.990082 2.990089 19 H 2.750642 3.278135 3.298921 3.972169 3.475946 20 H 3.278126 2.750633 2.176034 3.475946 3.972168 21 H 5.477240 5.477238 4.359615 4.372022 4.372024 22 O 3.772185 4.160115 3.495606 3.505182 2.951277 23 O 4.160117 3.772186 2.504113 2.951288 3.505194 6 7 8 9 10 6 C 0.000000 7 H 2.278439 0.000000 8 H 3.441136 2.573724 0.000000 9 H 3.676991 4.302946 2.497858 0.000000 10 H 3.290384 4.906203 4.241847 2.513118 0.000000 11 H 2.167655 3.328996 4.136369 4.170779 2.934995 12 H 1.093566 2.497857 4.302946 4.769761 4.192734 13 H 2.173738 4.241847 4.906203 4.192732 2.361387 14 H 3.278686 4.136367 3.328992 2.495038 1.756168 15 C 3.380973 5.467323 5.467320 3.953368 2.890337 16 C 1.550169 3.300086 3.857253 3.484567 3.359151 17 C 2.531117 3.857250 3.300084 2.179851 2.761355 18 H 3.550225 5.730981 5.730975 4.105153 2.360675 19 H 2.176036 3.322747 4.142982 4.179977 4.427324 20 H 3.298916 4.142970 3.322739 2.474582 3.739359 21 H 4.359619 6.416051 6.416049 4.821280 3.858400 22 O 2.504111 4.590809 5.196240 4.344279 3.504440 23 O 3.495613 5.196240 4.590808 2.809191 2.616231 11 12 13 14 15 11 H 0.000000 12 H 2.495039 0.000000 13 H 1.756168 2.513117 0.000000 14 H 2.341874 4.170778 2.934995 0.000000 15 C 4.373136 3.953378 2.890341 4.373132 0.000000 16 C 3.471323 2.179851 2.761350 3.959630 2.327748 17 C 3.959633 3.484567 3.359151 3.471324 2.327746 18 H 3.960679 4.105170 2.360688 3.960672 1.097245 19 H 4.308254 2.474582 3.739352 4.912539 3.100859 20 H 4.912538 4.179972 4.427323 4.308253 3.100862 21 H 5.424169 4.821287 3.858401 5.424167 1.093314 22 O 3.948716 2.809192 2.616213 4.580824 1.421087 23 O 4.580837 4.344286 3.504453 3.948727 1.421085 16 17 18 19 20 16 C 0.000000 17 C 1.549440 0.000000 18 H 2.937412 2.937408 0.000000 19 H 1.093483 2.209585 3.876427 0.000000 20 H 2.209586 1.093483 3.876426 2.379287 0.000000 21 H 3.155700 3.155701 1.807620 3.691802 3.691809 22 O 1.437538 2.373548 2.072457 2.037411 3.103031 23 O 2.373548 1.437538 2.072457 3.103023 2.037409 21 22 23 21 H 0.000000 22 O 2.050564 0.000000 23 O 2.050562 2.302261 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 2.027690 -0.668286 -0.668258 2 6 0 2.027687 0.668305 -0.668246 3 6 0 0.799520 1.291929 -0.028450 4 6 0 0.703105 0.776675 1.431610 5 6 0 0.703108 -0.776701 1.431596 6 6 0 0.799526 -1.291927 -0.028474 7 1 0 2.824779 -1.286847 -1.072319 8 1 0 2.824774 1.286877 -1.072294 9 1 0 0.825420 2.384881 -0.054322 10 1 0 -0.202095 1.180675 1.897563 11 1 0 1.550990 -1.170954 2.001155 12 1 0 0.825431 -2.384879 -0.054366 13 1 0 -0.202092 -1.180712 1.897540 14 1 0 1.550986 1.170920 2.001175 15 6 0 -2.306826 -0.000002 0.306915 16 6 0 -0.425903 -0.774715 -0.824615 17 6 0 -0.425904 0.774725 -0.824604 18 1 0 -2.184140 -0.000004 1.397279 19 1 0 -0.407520 -1.189631 -1.836155 20 1 0 -0.407514 1.189656 -1.836138 21 1 0 -3.363892 -0.000003 0.027726 22 8 0 -1.690444 -1.151130 -0.253857 23 8 0 -1.690450 1.151131 -0.253853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131708 1.1749138 1.0760535 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 675.8540272800 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\excercise 2\Exo\Exo product optim 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501328 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.002335467 -0.003877023 0.000505602 2 6 -0.002335513 0.003876994 0.000505887 3 6 0.000828401 0.000367805 -0.001054884 4 6 0.000468130 0.000845064 0.001463253 5 6 0.000468093 -0.000845094 0.001463047 6 6 0.000828464 -0.000367695 -0.001054602 7 1 0.000592974 0.000880981 -0.000152827 8 1 0.000592958 -0.000880978 -0.000152909 9 1 -0.000146335 0.000326902 0.000210887 10 1 -0.000187574 -0.000446487 -0.000572559 11 1 0.000096695 0.000523359 0.000120796 12 1 -0.000146373 -0.000326933 0.000210871 13 1 -0.000187592 0.000446468 -0.000572485 14 1 0.000096655 -0.000523349 0.000120845 15 6 0.008446137 -0.000000354 -0.007952168 16 6 -0.004579843 -0.002795745 0.001421742 17 6 -0.004579614 0.002795712 0.001421704 18 1 -0.001889126 0.000000008 0.002514188 19 1 0.000661062 0.000472332 -0.000634459 20 1 0.000660989 -0.000472401 -0.000634531 21 1 -0.002138695 -0.000000076 0.001957290 22 8 0.002392675 0.005025553 0.000432577 23 8 0.002392902 -0.005025045 0.000432737 ------------------------------------------------------------------- Cartesian Forces: Max 0.008446137 RMS 0.002202821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005117155 RMS 0.000931817 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= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 5.0454D-01 8.6861D-01 Trust test= 1.03D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01261 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04477 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08430 0.08831 0.09161 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23705 0.24191 Eigenvalues --- 0.25246 0.25776 0.27139 0.27760 0.27794 Eigenvalues --- 0.29958 0.32055 0.32905 0.32923 0.32939 Eigenvalues --- 0.33108 0.33158 0.33250 0.33287 0.33739 Eigenvalues --- 0.34360 0.35016 0.36137 0.36216 0.36267 Eigenvalues --- 0.39366 0.39475 0.51661 RFO step: Lambda=-5.94353433D-04 EMin= 3.65464352D-03 Quartic linear search produced a step of 0.10589. Iteration 1 RMS(Cart)= 0.00901856 RMS(Int)= 0.00009103 Iteration 2 RMS(Cart)= 0.00007518 RMS(Int)= 0.00004029 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52579 0.00265 -0.00109 0.00540 0.00430 2.53009 R2 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R3 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R4 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R5 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R6 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R7 2.06654 0.00032 -0.00272 0.00185 -0.00086 2.06568 R8 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92858 R9 2.93545 0.00055 0.00184 0.00092 0.00272 2.93818 R10 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06766 R11 2.06900 -0.00005 -0.00175 0.00034 -0.00141 2.06759 R12 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R13 2.06900 -0.00005 -0.00175 0.00034 -0.00141 2.06759 R14 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06765 R15 2.06654 0.00032 -0.00272 0.00185 -0.00086 2.06568 R16 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92858 R17 2.07349 0.00229 -0.00038 0.00759 0.00720 2.08070 R18 2.06606 0.00157 -0.00124 0.00549 0.00425 2.07031 R19 2.68547 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R20 2.68546 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R21 2.92802 0.00059 -0.00161 0.00648 0.00487 2.93288 R22 2.06638 0.00042 -0.00267 0.00217 -0.00049 2.06589 R23 2.71655 -0.00512 -0.00124 -0.01361 -0.01487 2.70169 R24 2.06638 0.00042 -0.00267 0.00217 -0.00049 2.06589 R25 2.71655 -0.00512 -0.00124 -0.01361 -0.01487 2.70169 A1 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A2 2.17625 -0.00116 -0.00286 -0.00803 -0.01089 2.16537 A3 2.11295 0.00103 0.00349 0.00500 0.00848 2.12142 A4 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A5 2.17626 -0.00116 -0.00286 -0.00803 -0.01089 2.16537 A6 2.11295 0.00103 0.00349 0.00500 0.00848 2.12142 A7 1.88637 0.00005 0.00132 -0.00059 0.00072 1.88709 A8 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A9 1.86074 -0.00064 0.00162 -0.00653 -0.00491 1.85583 A10 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A11 1.90015 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A12 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A13 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A14 1.90629 -0.00025 -0.00007 -0.00453 -0.00460 1.90170 A15 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90318 A16 1.94857 -0.00018 0.00131 -0.00539 -0.00409 1.94448 A17 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A18 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A19 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A20 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A21 1.94857 -0.00018 0.00131 -0.00538 -0.00409 1.94448 A22 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90318 A23 1.90629 -0.00025 -0.00007 -0.00453 -0.00460 1.90170 A24 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A25 1.88637 0.00005 0.00132 -0.00059 0.00072 1.88709 A26 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A27 1.86075 -0.00064 0.00162 -0.00653 -0.00492 1.85583 A28 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A29 1.90015 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A30 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A31 1.94106 -0.00226 -0.00801 -0.02236 -0.03035 1.91072 A32 1.92158 0.00034 0.00102 0.00510 0.00606 1.92764 A33 1.92158 0.00034 0.00102 0.00510 0.00606 1.92765 A34 1.89504 0.00030 0.00229 0.00479 0.00693 1.90197 A35 1.89504 0.00030 0.00229 0.00479 0.00693 1.90197 A36 1.88843 0.00108 0.00187 0.00324 0.00504 1.89347 A37 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91227 A38 1.91262 0.00003 -0.00407 0.00249 -0.00174 1.91088 A39 1.98679 -0.00029 0.00382 -0.00724 -0.00342 1.98338 A40 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95347 A41 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A42 1.85742 0.00069 0.00454 0.00829 0.01291 1.87033 A43 1.91096 0.00027 -0.00038 0.00170 0.00131 1.91227 A44 1.91262 0.00003 -0.00407 0.00250 -0.00174 1.91088 A45 1.98680 -0.00029 0.00382 -0.00724 -0.00342 1.98338 A46 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95348 A47 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A48 1.85742 0.00069 0.00454 0.00829 0.01291 1.87033 A49 1.90298 -0.00004 -0.00081 -0.00127 -0.00204 1.90094 A50 1.90298 -0.00004 -0.00081 -0.00127 -0.00204 1.90095 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13050 -0.00015 0.00056 -0.00638 -0.00579 3.12471 D3 -3.13050 0.00015 -0.00056 0.00638 0.00579 -3.12471 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.01195 0.00027 -0.00086 0.00433 0.00346 -1.00849 D6 3.13072 0.00010 -0.00134 0.00192 0.00060 3.13133 D7 1.02837 0.00004 -0.00029 0.00063 0.00038 1.02875 D8 2.11900 0.00011 -0.00039 -0.00189 -0.00230 2.11669 D9 -0.02151 -0.00006 -0.00086 -0.00429 -0.00516 -0.02667 D10 -2.12387 -0.00013 0.00019 -0.00559 -0.00538 -2.12925 D11 1.01195 -0.00027 0.00086 -0.00433 -0.00346 1.00849 D12 -3.13072 -0.00010 0.00134 -0.00192 -0.00060 -3.13133 D13 -1.02837 -0.00004 0.00029 -0.00063 -0.00038 -1.02875 D14 -2.11899 -0.00011 0.00039 0.00189 0.00230 -2.11669 D15 0.02151 0.00006 0.00086 0.00429 0.00516 0.02667 D16 2.12387 0.00013 -0.00019 0.00559 0.00538 2.12925 D17 -0.96075 0.00027 -0.00061 0.00469 0.00407 -0.95668 D18 -3.09832 0.00058 -0.00149 0.01287 0.01137 -3.08695 D19 1.16034 0.00019 -0.00090 0.00635 0.00546 1.16580 D20 -3.11797 -0.00014 -0.00003 -0.00047 -0.00051 -3.11848 D21 1.02764 0.00018 -0.00091 0.00770 0.00679 1.03443 D22 -0.99689 -0.00022 -0.00031 0.00119 0.00088 -0.99600 D23 1.05391 -0.00043 0.00160 -0.00334 -0.00175 1.05216 D24 -1.08366 -0.00012 0.00072 0.00483 0.00555 -1.07811 D25 -3.10819 -0.00051 0.00132 -0.00168 -0.00036 -3.10855 D26 0.97624 0.00008 -0.00003 -0.00053 -0.00054 0.97570 D27 -1.18071 0.00014 0.00743 0.00051 0.00789 -1.17282 D28 3.02505 -0.00057 0.00197 -0.00707 -0.00509 3.01995 D29 -1.05490 0.00034 -0.00205 0.00363 0.00159 -1.05331 D30 3.07134 0.00039 0.00542 0.00467 0.01002 3.08136 D31 0.99391 -0.00031 -0.00005 -0.00291 -0.00296 0.99095 D32 3.10676 0.00023 -0.00129 0.00228 0.00101 3.10777 D33 0.94982 0.00028 0.00618 0.00332 0.00943 0.95925 D34 -1.12761 -0.00042 0.00071 -0.00426 -0.00355 -1.13116 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.09637 0.00033 -0.00178 0.00717 0.00538 2.10175 D37 -2.11211 0.00036 -0.00003 0.00773 0.00769 -2.10442 D38 2.11211 -0.00036 0.00003 -0.00773 -0.00770 2.10442 D39 -2.07470 -0.00003 -0.00175 -0.00056 -0.00232 -2.07702 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.09637 -0.00033 0.00178 -0.00717 -0.00538 -2.10175 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.07471 0.00003 0.00175 0.00056 0.00232 2.07702 D44 0.96075 -0.00027 0.00061 -0.00469 -0.00406 0.95668 D45 3.11797 0.00014 0.00003 0.00047 0.00051 3.11848 D46 -1.05391 0.00043 -0.00160 0.00334 0.00175 -1.05216 D47 -1.16034 -0.00019 0.00090 -0.00635 -0.00546 -1.16580 D48 0.99688 0.00022 0.00031 -0.00119 -0.00088 0.99600 D49 3.10819 0.00051 -0.00132 0.00168 0.00036 3.10855 D50 3.09832 -0.00058 0.00149 -0.01286 -0.01137 3.08695 D51 -1.02764 -0.00018 0.00091 -0.00770 -0.00679 -1.03443 D52 1.08366 0.00012 -0.00072 -0.00483 -0.00555 1.07811 D53 -0.97623 -0.00008 0.00003 0.00053 0.00054 -0.97569 D54 1.18072 -0.00014 -0.00743 -0.00052 -0.00789 1.17282 D55 -3.02504 0.00057 -0.00197 0.00707 0.00509 -3.01995 D56 1.05491 -0.00034 0.00205 -0.00364 -0.00160 1.05331 D57 -3.07133 -0.00039 -0.00542 -0.00468 -0.01003 -3.08135 D58 -0.99390 0.00031 0.00005 0.00291 0.00296 -0.99094 D59 -3.10676 -0.00023 0.00129 -0.00228 -0.00101 -3.10777 D60 -0.94981 -0.00028 -0.00618 -0.00332 -0.00944 -0.95925 D61 1.12762 0.00042 -0.00071 0.00426 0.00354 1.13116 D62 -1.77972 -0.00102 -0.00308 0.00095 -0.00217 -1.78189 D63 2.37466 0.00137 0.00469 0.02230 0.02708 2.40174 D64 0.32102 0.00026 -0.00015 0.01220 0.01210 0.33312 D65 1.77971 0.00102 0.00308 -0.00095 0.00217 1.78189 D66 -2.37467 -0.00137 -0.00469 -0.02230 -0.02708 -2.40174 D67 -0.32102 -0.00026 0.00015 -0.01220 -0.01210 -0.33312 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12877 0.00009 -0.00802 0.00232 -0.00566 2.12312 D70 -2.14146 0.00050 -0.00430 0.00920 0.00493 -2.13654 D71 -2.12879 -0.00009 0.00802 -0.00232 0.00566 -2.12312 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.01294 0.00042 0.00372 0.00688 0.01059 2.02353 D74 2.14145 -0.00050 0.00430 -0.00920 -0.00492 2.13653 D75 -2.01296 -0.00042 -0.00372 -0.00688 -0.01058 -2.02354 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89896 -0.00016 0.00193 -0.01027 -0.00830 1.89065 D78 -0.19290 0.00002 0.00034 -0.00660 -0.00625 -0.19915 D79 -2.27562 0.00018 0.00207 -0.00582 -0.00363 -2.27925 D80 -1.89894 0.00016 -0.00193 0.01027 0.00830 -1.89065 D81 0.19291 -0.00002 -0.00034 0.00659 0.00625 0.19916 D82 2.27564 -0.00018 -0.00208 0.00582 0.00362 2.27926 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.060007 0.001800 NO RMS Displacement 0.009033 0.001200 NO Predicted change in Energy=-3.418511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014155 -0.669426 -0.666222 2 6 0 2.014154 0.669442 -0.666210 3 6 0 0.790763 1.294982 -0.026716 4 6 0 0.691416 0.777396 1.434829 5 6 0 0.691418 -0.777420 1.434815 6 6 0 0.790766 -1.294980 -0.026739 7 1 0 2.819454 -1.278582 -1.070015 8 1 0 2.819451 1.278606 -1.069992 9 1 0 0.816118 2.387512 -0.051648 10 1 0 -0.218730 1.176806 1.892301 11 1 0 1.535115 -1.169595 2.010554 12 1 0 0.816124 -2.387510 -0.051690 13 1 0 -0.218729 -1.176841 1.892279 14 1 0 1.535113 1.169562 2.010574 15 6 0 -2.291657 -0.000002 0.310336 16 6 0 -0.431831 -0.776001 -0.825234 17 6 0 -0.431832 0.776014 -0.825222 18 1 0 -2.168857 -0.000009 1.404524 19 1 0 -0.405223 -1.184210 -1.839035 20 1 0 -0.405220 1.184238 -1.839017 21 1 0 -3.358829 -0.000002 0.062539 22 8 0 -1.688910 -1.146737 -0.254039 23 8 0 -1.688914 1.146740 -0.254027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338868 0.000000 3 C 2.400949 1.515566 0.000000 4 C 2.873560 2.485086 1.553666 0.000000 5 C 2.485086 2.873560 2.537871 1.554816 0.000000 6 C 1.515565 2.400949 2.589962 2.537872 1.553666 7 H 1.087486 2.146244 3.439083 3.876832 3.324737 8 H 2.146244 1.087486 2.281287 3.324736 3.876832 9 H 3.340339 2.182829 1.093109 2.194912 3.498846 10 H 3.865281 3.433536 2.171559 1.094156 2.203784 11 H 2.764920 3.282773 3.283088 2.198649 1.094121 12 H 2.182829 3.340339 3.682664 3.498846 2.194912 13 H 3.433536 3.865280 3.288088 2.203784 1.094156 14 H 3.282773 2.764919 2.172634 1.094121 2.198650 15 C 4.465626 4.465625 3.360343 3.281396 3.281397 16 C 2.453466 2.845600 2.534036 2.963547 2.523790 17 C 2.845599 2.453465 1.549735 2.523791 2.963548 18 H 4.715263 4.715261 3.533384 2.964193 2.964196 19 H 2.737496 3.265720 3.295645 3.970982 3.476520 20 H 3.265715 2.737492 2.174184 3.476520 3.970981 21 H 5.463349 5.463348 4.347881 4.346494 4.346495 22 O 3.756384 4.145006 3.487471 3.495786 2.941868 23 O 4.145007 3.756384 2.494483 2.941874 3.495792 6 7 8 9 10 6 C 0.000000 7 H 2.281286 0.000000 8 H 3.439083 2.557188 0.000000 9 H 3.682664 4.300078 2.506001 0.000000 10 H 3.288089 4.902531 4.244537 2.513098 0.000000 11 H 2.172634 3.339358 4.139200 4.174044 2.931818 12 H 1.093109 2.506001 4.300078 4.775022 4.189795 13 H 2.171559 4.244537 4.902531 4.189794 2.353647 14 H 3.283088 4.139199 3.339357 2.500624 1.757842 15 C 3.360346 5.446429 5.446428 3.935673 2.860859 16 C 1.549735 3.298994 3.853849 3.487640 3.353188 17 C 2.534036 3.853848 3.298993 2.180074 2.755174 18 H 3.533389 5.713260 5.713257 4.090326 2.329338 19 H 2.174185 3.316449 4.129820 4.176556 4.419508 20 H 3.295643 4.129814 3.316445 2.476735 3.735983 21 H 4.347882 6.410040 6.410040 4.810763 3.820095 22 O 2.494481 4.583508 5.183956 4.336709 3.488131 23 O 3.487474 5.183956 4.583508 2.802795 2.601744 11 12 13 14 15 11 H 0.000000 12 H 2.500624 0.000000 13 H 1.757842 2.513097 0.000000 14 H 2.339157 4.174044 2.931818 0.000000 15 C 4.347743 3.935678 2.860861 4.347742 0.000000 16 C 3.473541 2.180074 2.755171 3.961805 2.313147 17 C 3.961805 3.487640 3.353188 3.473542 2.313146 18 H 3.931236 4.090334 2.329343 3.931232 1.101057 19 H 4.310970 2.476736 3.735979 4.911684 3.095284 20 H 4.911682 4.176554 4.419507 4.310969 3.095286 21 H 5.395683 4.810766 3.820095 5.395682 1.095563 22 O 3.939955 2.802795 2.601735 4.570344 1.413091 23 O 4.570350 4.336713 3.488137 3.939961 1.413090 16 17 18 19 20 16 C 0.000000 17 C 1.552015 0.000000 18 H 2.931083 2.931081 0.000000 19 H 1.093222 2.207035 3.877295 0.000000 20 H 2.207035 1.093222 3.877295 2.368448 0.000000 21 H 3.155571 3.155572 1.793588 3.707036 3.707040 22 O 1.429670 2.367165 2.072719 2.039968 3.097332 23 O 2.367164 1.429670 2.072720 3.097328 2.039968 21 22 23 21 H 0.000000 22 O 2.050329 0.000000 23 O 2.050328 2.293477 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 2.020110 -0.669430 -0.665980 2 6 0 2.020108 0.669438 -0.665975 3 6 0 0.796069 1.294981 -0.027726 4 6 0 0.695237 0.777402 1.433719 5 6 0 0.695238 -0.777414 1.433713 6 6 0 0.796071 -1.294981 -0.027737 7 1 0 2.825818 -1.278588 -1.068952 8 1 0 2.825815 1.278601 -1.068941 9 1 0 0.821449 2.387512 -0.052638 10 1 0 -0.215374 1.176815 1.890265 11 1 0 1.538350 -1.169586 2.010311 12 1 0 0.821454 -2.387511 -0.052657 13 1 0 -0.215372 -1.176832 1.890254 14 1 0 1.538348 1.169571 2.010320 15 6 0 -2.286693 -0.000001 0.306201 16 6 0 -0.425714 -0.776005 -0.827477 17 6 0 -0.425715 0.776010 -0.827472 18 1 0 -2.165004 -0.000002 1.400512 19 1 0 -0.398076 -1.184219 -1.841248 20 1 0 -0.398073 1.184230 -1.841241 21 1 0 -3.353612 -0.000002 0.057319 22 8 0 -1.683373 -1.146739 -0.257557 23 8 0 -1.683376 1.146739 -0.257556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115784 1.1830412 1.0837467 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 677.1240645899 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\excercise 2\Exo\Exo product optim 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000675 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850280 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.000027436 -0.001072860 0.000235446 2 6 0.000027441 0.001072895 0.000235480 3 6 0.001110738 -0.000597197 -0.000412590 4 6 0.000145032 -0.000262810 -0.000115549 5 6 0.000145067 0.000262813 -0.000115644 6 6 0.001110750 0.000597249 -0.000412533 7 1 -0.000189657 0.000435414 0.000045845 8 1 -0.000189682 -0.000435425 0.000045846 9 1 -0.000148635 0.000606412 0.000173043 10 1 -0.000332483 0.000114503 0.000193595 11 1 0.000318295 0.000008083 0.000062687 12 1 -0.000148660 -0.000606435 0.000173026 13 1 -0.000332488 -0.000114518 0.000193659 14 1 0.000318298 -0.000008099 0.000062681 15 6 -0.000284850 -0.000000200 -0.000580235 16 6 -0.000804735 -0.001270227 0.000980547 17 6 -0.000804717 0.001270144 0.000980425 18 1 0.000041937 0.000000060 0.000824798 19 1 -0.000138818 -0.000281986 -0.000626792 20 1 -0.000138874 0.000281948 -0.000626808 21 1 -0.000837286 -0.000000001 0.000006966 22 8 0.000552904 0.001259258 -0.000662036 23 8 0.000552987 -0.001259022 -0.000661859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270227 RMS 0.000562837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841524 RMS 0.000283091 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= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 8.4853D-01 2.5543D-01 Trust test= 1.02D+00 RLast= 8.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03617 Eigenvalues --- 0.04183 0.04407 0.04465 0.04930 0.04972 Eigenvalues --- 0.05200 0.05205 0.05546 0.06555 0.06885 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08459 0.08763 0.08871 0.10193 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20800 0.23681 0.24185 Eigenvalues --- 0.25478 0.25785 0.27284 0.27767 0.27806 Eigenvalues --- 0.30069 0.32622 0.32905 0.32939 0.32939 Eigenvalues --- 0.33110 0.33158 0.33253 0.33287 0.33734 Eigenvalues --- 0.34297 0.35731 0.36101 0.36216 0.36760 Eigenvalues --- 0.38189 0.39346 0.51233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.66017476D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02744 -0.02744 Iteration 1 RMS(Cart)= 0.00483952 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53009 0.00053 0.00012 0.00129 0.00141 2.53150 R2 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R4 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R5 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R6 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R7 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R8 2.92858 0.00083 -0.00002 0.00296 0.00294 2.93151 R9 2.93818 -0.00005 0.00007 -0.00017 -0.00010 2.93808 R10 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06856 R11 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R12 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R13 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R14 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R15 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R16 2.92858 0.00083 -0.00002 0.00296 0.00294 2.93151 R17 2.08070 0.00082 0.00020 0.00283 0.00302 2.08372 R18 2.07031 0.00081 0.00012 0.00258 0.00270 2.07301 R19 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R20 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R21 2.93288 0.00083 0.00013 0.00307 0.00320 2.93608 R22 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R23 2.70169 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 R24 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R25 2.70169 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 A1 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A2 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A3 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A4 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A5 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A6 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A7 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A8 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A9 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85578 A10 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A11 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A12 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A13 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A14 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A15 1.90318 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A16 1.94448 -0.00007 -0.00011 0.00031 0.00020 1.94467 A17 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A18 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A19 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A20 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A21 1.94448 -0.00007 -0.00011 0.00031 0.00020 1.94467 A22 1.90318 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A23 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A24 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A25 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A26 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A27 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85578 A28 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A29 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A30 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A31 1.91072 -0.00013 -0.00083 -0.00284 -0.00367 1.90704 A32 1.92764 0.00015 0.00017 0.00036 0.00052 1.92816 A33 1.92765 0.00015 0.00017 0.00035 0.00052 1.92817 A34 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A35 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A36 1.89347 -0.00082 0.00014 -0.00301 -0.00287 1.89060 A37 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A38 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A39 1.98338 0.00070 -0.00009 0.00578 0.00569 1.98906 A40 1.95347 0.00017 -0.00018 -0.00120 -0.00138 1.95210 A41 1.83311 -0.00041 -0.00007 -0.00173 -0.00180 1.83130 A42 1.87033 -0.00020 0.00035 -0.00148 -0.00113 1.86920 A43 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A44 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A45 1.98338 0.00070 -0.00009 0.00578 0.00568 1.98906 A46 1.95348 0.00017 -0.00018 -0.00120 -0.00138 1.95210 A47 1.83311 -0.00041 -0.00007 -0.00173 -0.00180 1.83130 A48 1.87033 -0.00020 0.00035 -0.00148 -0.00113 1.86920 A49 1.90094 0.00084 -0.00006 0.00366 0.00361 1.90455 A50 1.90095 0.00084 -0.00006 0.00366 0.00361 1.90455 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12471 -0.00002 -0.00016 0.00127 0.00111 3.12582 D3 -3.12471 0.00002 0.00016 -0.00127 -0.00111 -3.12582 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00849 -0.00004 0.00009 -0.00053 -0.00044 -1.00893 D6 3.13133 0.00011 0.00002 0.00118 0.00120 3.13252 D7 1.02875 0.00012 0.00001 0.00032 0.00033 1.02908 D8 2.11669 -0.00007 -0.00006 0.00065 0.00059 2.11728 D9 -0.02667 0.00008 -0.00014 0.00236 0.00222 -0.02445 D10 -2.12925 0.00009 -0.00015 0.00150 0.00135 -2.12790 D11 1.00849 0.00004 -0.00009 0.00053 0.00044 1.00893 D12 -3.13133 -0.00011 -0.00002 -0.00118 -0.00120 -3.13252 D13 -1.02875 -0.00012 -0.00001 -0.00032 -0.00033 -1.02908 D14 -2.11669 0.00007 0.00006 -0.00065 -0.00059 -2.11728 D15 0.02667 -0.00008 0.00014 -0.00236 -0.00222 0.02445 D16 2.12925 -0.00009 0.00015 -0.00150 -0.00135 2.12790 D17 -0.95668 -0.00005 0.00011 -0.00041 -0.00030 -0.95699 D18 -3.08695 -0.00004 0.00031 -0.00152 -0.00121 -3.08816 D19 1.16580 -0.00009 0.00015 -0.00267 -0.00252 1.16327 D20 -3.11848 -0.00002 -0.00001 -0.00084 -0.00085 -3.11934 D21 1.03443 -0.00001 0.00019 -0.00195 -0.00176 1.03267 D22 -0.99600 -0.00006 0.00002 -0.00310 -0.00307 -0.99908 D23 1.05216 -0.00001 -0.00005 -0.00047 -0.00052 1.05164 D24 -1.07811 0.00000 0.00015 -0.00158 -0.00143 -1.07954 D25 -3.10855 -0.00005 -0.00001 -0.00273 -0.00274 -3.11129 D26 0.97570 -0.00001 -0.00001 -0.00023 -0.00024 0.97546 D27 -1.17282 -0.00005 0.00022 0.00216 0.00238 -1.17044 D28 3.01995 -0.00018 -0.00014 0.00087 0.00073 3.02069 D29 -1.05331 0.00015 0.00004 0.00100 0.00105 -1.05226 D30 3.08136 0.00012 0.00028 0.00339 0.00367 3.08503 D31 0.99095 -0.00002 -0.00008 0.00210 0.00202 0.99297 D32 3.10777 0.00013 0.00003 0.00208 0.00211 3.10987 D33 0.95925 0.00009 0.00026 0.00447 0.00473 0.96398 D34 -1.13116 -0.00004 -0.00010 0.00318 0.00308 -1.12808 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10175 -0.00005 0.00015 -0.00192 -0.00177 2.09998 D37 -2.10442 -0.00005 0.00021 -0.00143 -0.00122 -2.10564 D38 2.10442 0.00005 -0.00021 0.00143 0.00122 2.10564 D39 -2.07702 0.00000 -0.00006 -0.00049 -0.00055 -2.07757 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.10175 0.00005 -0.00015 0.00192 0.00177 -2.09998 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.07702 0.00000 0.00006 0.00049 0.00055 2.07757 D44 0.95668 0.00005 -0.00011 0.00041 0.00030 0.95699 D45 3.11848 0.00002 0.00001 0.00084 0.00085 3.11934 D46 -1.05216 0.00001 0.00005 0.00047 0.00052 -1.05164 D47 -1.16580 0.00009 -0.00015 0.00267 0.00252 -1.16327 D48 0.99600 0.00006 -0.00002 0.00310 0.00307 0.99908 D49 3.10855 0.00005 0.00001 0.00273 0.00274 3.11129 D50 3.08695 0.00004 -0.00031 0.00152 0.00121 3.08816 D51 -1.03443 0.00001 -0.00019 0.00195 0.00176 -1.03267 D52 1.07811 0.00000 -0.00015 0.00158 0.00143 1.07954 D53 -0.97569 0.00001 0.00001 0.00022 0.00024 -0.97545 D54 1.17282 0.00005 -0.00022 -0.00217 -0.00238 1.17044 D55 -3.01995 0.00018 0.00014 -0.00087 -0.00074 -3.02068 D56 1.05331 -0.00015 -0.00004 -0.00101 -0.00105 1.05227 D57 -3.08135 -0.00012 -0.00028 -0.00340 -0.00367 -3.08502 D58 -0.99094 0.00002 0.00008 -0.00210 -0.00202 -0.99297 D59 -3.10777 -0.00013 -0.00003 -0.00208 -0.00211 -3.10987 D60 -0.95925 -0.00009 -0.00026 -0.00447 -0.00473 -0.96398 D61 1.13116 0.00004 0.00010 -0.00318 -0.00308 1.12808 D62 -1.78189 0.00010 -0.00006 -0.00106 -0.00112 -1.78301 D63 2.40174 -0.00004 0.00074 0.00057 0.00131 2.40305 D64 0.33312 -0.00015 0.00033 -0.00232 -0.00199 0.33113 D65 1.78189 -0.00010 0.00006 0.00106 0.00113 1.78301 D66 -2.40174 0.00004 -0.00074 -0.00056 -0.00131 -2.40305 D67 -0.33312 0.00015 -0.00033 0.00233 0.00199 -0.33113 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12312 -0.00013 -0.00016 -0.00225 -0.00240 2.12071 D70 -2.13654 -0.00052 0.00014 -0.00560 -0.00546 -2.14200 D71 -2.12312 0.00013 0.00016 0.00225 0.00241 -2.12072 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02353 -0.00039 0.00029 -0.00335 -0.00306 2.02047 D74 2.13653 0.00052 -0.00013 0.00560 0.00547 2.14200 D75 -2.02354 0.00039 -0.00029 0.00335 0.00306 -2.02047 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89065 -0.00006 -0.00023 0.00252 0.00229 1.89295 D78 -0.19915 0.00000 -0.00017 0.00103 0.00086 -0.19830 D79 -2.27925 0.00011 -0.00010 0.00399 0.00389 -2.27536 D80 -1.89065 0.00006 0.00023 -0.00252 -0.00230 -1.89294 D81 0.19916 0.00000 0.00017 -0.00103 -0.00086 0.19830 D82 2.27926 -0.00011 0.00010 -0.00399 -0.00389 2.27537 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.027625 0.001800 NO RMS Displacement 0.004836 0.001200 NO Predicted change in Energy=-3.137485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013486 -0.669800 -0.665808 2 6 0 2.013484 0.669815 -0.665796 3 6 0 0.791754 1.295686 -0.025060 4 6 0 0.696667 0.777371 1.436993 5 6 0 0.696668 -0.777395 1.436979 6 6 0 0.791757 -1.295684 -0.025082 7 1 0 2.819010 -1.276076 -1.072198 8 1 0 2.819008 1.276099 -1.072176 9 1 0 0.816067 2.389112 -0.048134 10 1 0 -0.211904 1.177156 1.898400 11 1 0 1.543817 -1.168057 2.009264 12 1 0 0.816072 -2.389110 -0.048175 13 1 0 -0.211903 -1.177189 1.898379 14 1 0 1.543815 1.168025 2.009284 15 6 0 -2.299567 -0.000003 0.303767 16 6 0 -0.433272 -0.776848 -0.822962 17 6 0 -0.433272 0.776861 -0.822949 18 1 0 -2.183476 -0.000011 1.400295 19 1 0 -0.405463 -1.184023 -1.838209 20 1 0 -0.405463 1.184053 -1.838189 21 1 0 -3.367477 -0.000002 0.052856 22 8 0 -1.692245 -1.144769 -0.257276 23 8 0 -1.692248 1.144772 -0.257260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339615 0.000000 3 C 2.401316 1.514887 0.000000 4 C 2.872296 2.483404 1.554120 0.000000 5 C 2.483404 2.872296 2.538555 1.554766 0.000000 6 C 1.514887 2.401316 2.591370 2.538555 1.554120 7 H 1.087011 2.144883 3.438055 3.875180 3.324002 8 H 2.144883 1.087011 2.281796 3.324002 3.875180 9 H 3.342495 2.184330 1.093940 2.194896 3.499512 10 H 3.865070 3.432907 2.172804 1.094635 2.204241 11 H 2.761314 3.279376 3.282392 2.197692 1.094435 12 H 2.184330 3.342495 3.684949 3.499512 2.194896 13 H 3.432907 3.865070 3.289689 2.204241 1.094635 14 H 3.279376 2.761314 2.172658 1.094435 2.197692 15 C 4.471143 4.471143 3.367967 3.296351 3.296352 16 C 2.454135 2.846779 2.536283 2.966437 2.526677 17 C 2.846778 2.454134 1.551289 2.526678 2.966438 18 H 4.725662 4.725661 3.544356 2.983436 2.983438 19 H 2.736835 3.265360 3.296938 3.973500 3.479497 20 H 3.265358 2.736833 2.175599 3.479497 3.973500 21 H 5.469905 5.469905 4.357073 4.363188 4.363189 22 O 3.758316 4.146328 3.489986 3.503152 2.951673 23 O 4.146329 3.758316 2.499392 2.951676 3.503155 6 7 8 9 10 6 C 0.000000 7 H 2.281796 0.000000 8 H 3.438055 2.552175 0.000000 9 H 3.684949 4.300476 2.509826 0.000000 10 H 3.289689 4.901963 4.245061 2.512879 0.000000 11 H 2.172659 3.336643 4.134644 4.173244 2.931701 12 H 1.093940 2.509826 4.300476 4.778223 4.190960 13 H 2.172804 4.245060 4.901963 4.190959 2.354344 14 H 3.282392 4.134644 3.336643 2.500728 1.759241 15 C 3.367968 5.451740 5.451739 3.941939 2.878696 16 C 1.551289 3.299800 3.854091 3.490632 3.357520 17 C 2.536283 3.854091 3.299800 2.181867 2.759525 18 H 3.544358 5.724196 5.724195 4.099160 2.349665 19 H 2.175599 3.315490 4.127496 4.178971 4.424350 20 H 3.296937 4.127494 3.315488 2.479637 3.741606 21 H 4.357074 6.416130 6.416130 4.818725 3.840491 22 O 2.499391 4.586149 5.184213 4.338628 3.497097 23 O 3.489987 5.184214 4.586149 2.807804 2.615213 11 12 13 14 15 11 H 0.000000 12 H 2.500727 0.000000 13 H 1.759241 2.512879 0.000000 14 H 2.336083 4.173244 2.931701 0.000000 15 C 4.364020 3.941941 2.878697 4.364019 0.000000 16 C 3.476122 2.181867 2.759524 3.963965 2.314317 17 C 3.963965 3.490632 3.357520 3.476122 2.314316 18 H 3.953212 4.099164 2.349667 3.953210 1.102656 19 H 4.313119 2.479638 3.741604 4.912740 3.094768 20 H 4.912740 4.178970 4.424350 4.313118 3.094769 21 H 5.414120 4.818726 3.840492 5.414120 1.096991 22 O 3.950929 2.807804 2.615209 4.578034 1.412125 23 O 4.578037 4.338629 3.497099 3.950932 1.412125 16 17 18 19 20 16 C 0.000000 17 C 1.553709 0.000000 18 H 2.934205 2.934204 0.000000 19 H 1.094208 2.208301 3.879577 0.000000 20 H 2.208301 1.094208 3.879577 2.368076 0.000000 21 H 3.159131 3.159131 1.793726 3.708309 3.708311 22 O 1.428419 2.365938 2.073480 2.038798 3.094917 23 O 2.365938 1.428419 2.073480 3.094915 2.038798 21 22 23 21 H 0.000000 22 O 2.052578 0.000000 23 O 2.052577 2.289541 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 2.017707 -0.669805 -0.672285 2 6 0 2.017707 0.669809 -0.672283 3 6 0 0.797513 1.295685 -0.028630 4 6 0 0.705923 0.777380 1.433649 5 6 0 0.705924 -0.777385 1.433647 6 6 0 0.797514 -1.295685 -0.028635 7 1 0 2.822257 -1.276085 -1.080597 8 1 0 2.822256 1.276091 -1.080592 9 1 0 0.821771 2.389111 -0.051770 10 1 0 -0.201542 1.177168 1.897226 11 1 0 1.554439 -1.168045 2.003905 12 1 0 0.821774 -2.389111 -0.051779 13 1 0 -0.201541 -1.177176 1.897221 14 1 0 1.554438 1.168038 2.003909 15 6 0 -2.293013 0.000000 0.307599 16 6 0 -0.429419 -0.776853 -0.823585 17 6 0 -0.429419 0.776855 -0.823583 18 1 0 -2.174299 -0.000001 1.403846 19 1 0 -0.404039 -1.184036 -1.838893 20 1 0 -0.404038 1.184041 -1.838890 21 1 0 -3.361521 -0.000001 0.059243 22 8 0 -1.687036 -1.144770 -0.254887 23 8 0 -1.687037 1.144770 -0.254887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116209 1.1797063 1.0812213 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 676.7341534432 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\excercise 2\Exo\Exo product optim 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 -0.001527 0.000000 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876135 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.000076238 0.000008044 0.000005483 2 6 -0.000076240 -0.000008025 0.000005480 3 6 0.000165318 -0.000129721 -0.000055737 4 6 -0.000081414 -0.000175328 -0.000143044 5 6 -0.000081389 0.000175331 -0.000143091 6 6 0.000165313 0.000129743 -0.000055716 7 1 -0.000061223 0.000054521 0.000022179 8 1 -0.000061227 -0.000054524 0.000022188 9 1 -0.000028020 0.000069412 0.000038408 10 1 -0.000135925 0.000009915 0.000080077 11 1 0.000028236 -0.000072447 0.000014782 12 1 -0.000028028 -0.000069414 0.000038399 13 1 -0.000135924 -0.000009920 0.000080105 14 1 0.000028241 0.000072433 0.000014773 15 6 -0.000053371 -0.000000094 0.000599895 16 6 -0.000171651 -0.000357457 0.000059072 17 6 -0.000171651 0.000357433 0.000058996 18 1 0.000147941 0.000000023 0.000008815 19 1 0.000000408 -0.000110198 -0.000044153 20 1 0.000000387 0.000110172 -0.000044170 21 1 0.000117785 -0.000000015 -0.000266672 22 8 0.000254297 -0.000255151 -0.000148074 23 8 0.000254374 0.000255267 -0.000147994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599895 RMS 0.000144255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329734 RMS 0.000089297 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= -2.59D-05 DEPred=-3.14D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6539D-02 Trust test= 8.24D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04929 0.04931 Eigenvalues --- 0.05187 0.05198 0.05732 0.06550 0.06889 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08133 Eigenvalues --- 0.08173 0.08871 0.09504 0.10262 0.10290 Eigenvalues --- 0.11818 0.11997 0.12224 0.14574 0.15987 Eigenvalues --- 0.16330 0.19028 0.21037 0.23986 0.24198 Eigenvalues --- 0.25494 0.25788 0.27743 0.27808 0.28343 Eigenvalues --- 0.30261 0.32559 0.32905 0.32939 0.32945 Eigenvalues --- 0.33054 0.33148 0.33158 0.33287 0.33478 Eigenvalues --- 0.33874 0.35276 0.36092 0.36216 0.36237 Eigenvalues --- 0.38317 0.39348 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83309951D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84475 0.16796 -0.01270 Iteration 1 RMS(Cart)= 0.00206655 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R2 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R5 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R6 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R7 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R8 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R9 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R10 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R11 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R12 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R13 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R14 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R15 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R16 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R17 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R18 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07300 R19 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R20 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R21 2.93608 0.00033 -0.00044 0.00217 0.00174 2.93782 R22 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R23 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R24 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R25 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A3 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A4 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A5 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A6 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A7 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A8 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A9 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85622 A10 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A11 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89966 A12 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A13 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A14 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A15 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A16 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A17 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A18 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A19 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A20 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A21 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A22 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A23 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A24 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A25 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A26 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A27 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85622 A28 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A29 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A30 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A31 1.90704 0.00022 0.00018 0.00150 0.00168 1.90873 A32 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A33 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A34 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A35 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A36 1.89060 0.00017 0.00051 -0.00057 -0.00006 1.89053 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A39 1.98906 -0.00018 -0.00093 -0.00029 -0.00121 1.98785 A40 1.95210 0.00000 0.00013 0.00084 0.00097 1.95306 A41 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A42 1.86920 0.00004 0.00034 -0.00003 0.00031 1.86951 A43 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A44 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A45 1.98906 -0.00018 -0.00093 -0.00029 -0.00121 1.98785 A46 1.95210 0.00000 0.00013 0.00084 0.00097 1.95306 A47 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A48 1.86920 0.00005 0.00034 -0.00003 0.00031 1.86951 A49 1.90455 -0.00019 -0.00059 0.00034 -0.00025 1.90430 A50 1.90455 -0.00019 -0.00059 0.00034 -0.00025 1.90430 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D3 -3.12582 0.00003 0.00025 -0.00054 -0.00029 -3.12611 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00893 0.00009 0.00011 0.00057 0.00069 -1.00824 D6 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D7 1.02908 0.00000 -0.00005 0.00000 -0.00005 1.02903 D8 2.11728 0.00006 -0.00012 0.00109 0.00097 2.11824 D9 -0.02445 0.00001 -0.00041 0.00108 0.00067 -0.02378 D10 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D11 1.00893 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D12 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D13 -1.02908 0.00000 0.00005 0.00000 0.00005 -1.02903 D14 -2.11728 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D15 0.02445 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D16 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D17 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D18 -3.08816 0.00005 0.00033 0.00053 0.00087 -3.08730 D19 1.16327 0.00006 0.00046 0.00051 0.00097 1.16424 D20 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D21 1.03267 -0.00002 0.00036 -0.00029 0.00007 1.03275 D22 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D23 1.05164 0.00008 0.00006 0.00088 0.00094 1.05258 D24 -1.07954 0.00006 0.00029 0.00086 0.00116 -1.07838 D25 -3.11129 0.00006 0.00042 0.00084 0.00126 -3.11003 D26 0.97546 -0.00003 0.00003 -0.00029 -0.00026 0.97520 D27 -1.17044 -0.00006 -0.00027 -0.00127 -0.00154 -1.17198 D28 3.02069 -0.00005 -0.00018 -0.00122 -0.00140 3.01929 D29 -1.05226 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D30 3.08503 -0.00008 -0.00044 -0.00156 -0.00200 3.08303 D31 0.99297 -0.00006 -0.00035 -0.00151 -0.00186 0.99111 D32 3.10987 0.00003 -0.00031 0.00083 0.00052 3.11039 D33 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D34 -1.12808 0.00001 -0.00052 -0.00010 -0.00062 -1.12870 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.09998 -0.00004 0.00034 -0.00045 -0.00011 2.09987 D37 -2.10564 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D38 2.10564 0.00004 -0.00029 0.00040 0.00011 2.10575 D39 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07757 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.09998 0.00004 -0.00034 0.00045 0.00011 -2.09987 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D44 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D45 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D46 -1.05164 -0.00008 -0.00006 -0.00088 -0.00094 -1.05258 D47 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16424 D48 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D49 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11003 D50 3.08816 -0.00005 -0.00033 -0.00053 -0.00087 3.08730 D51 -1.03267 0.00002 -0.00036 0.00029 -0.00007 -1.03275 D52 1.07954 -0.00006 -0.00029 -0.00086 -0.00116 1.07838 D53 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97519 D54 1.17044 0.00006 0.00027 0.00127 0.00154 1.17198 D55 -3.02068 0.00005 0.00018 0.00122 0.00140 -3.01929 D56 1.05227 0.00005 0.00014 0.00058 0.00072 1.05299 D57 -3.08502 0.00008 0.00044 0.00156 0.00200 -3.08303 D58 -0.99297 0.00006 0.00035 0.00151 0.00186 -0.99111 D59 -3.10987 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D60 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D61 1.12808 -0.00001 0.00052 0.00010 0.00062 1.12870 D62 -1.78301 0.00003 0.00015 0.00157 0.00171 -1.78130 D63 2.40305 -0.00011 0.00014 0.00003 0.00017 2.40323 D64 0.33113 0.00008 0.00046 0.00186 0.00232 0.33345 D65 1.78301 -0.00003 -0.00015 -0.00156 -0.00171 1.78130 D66 -2.40305 0.00011 -0.00014 -0.00003 -0.00017 -2.40323 D67 -0.33113 -0.00008 -0.00046 -0.00186 -0.00232 -0.33345 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12071 0.00006 0.00030 0.00063 0.00093 2.12165 D70 -2.14200 0.00017 0.00091 0.00078 0.00169 -2.14031 D71 -2.12072 -0.00006 -0.00030 -0.00063 -0.00093 -2.12165 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02047 0.00011 0.00061 0.00014 0.00075 2.02122 D74 2.14200 -0.00017 -0.00091 -0.00077 -0.00168 2.14031 D75 -2.02047 -0.00011 -0.00061 -0.00014 -0.00075 -2.02123 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89295 -0.00010 -0.00046 -0.00201 -0.00247 1.89048 D78 -0.19830 -0.00003 -0.00021 -0.00115 -0.00136 -0.19965 D79 -2.27536 -0.00010 -0.00065 -0.00189 -0.00254 -2.27790 D80 -1.89294 0.00010 0.00046 0.00200 0.00247 -1.89048 D81 0.19830 0.00003 0.00021 0.00114 0.00136 0.19966 D82 2.27537 0.00010 0.00065 0.00189 0.00254 2.27790 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012614 0.001800 NO RMS Displacement 0.002067 0.001200 NO Predicted change in Energy=-3.894709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013865 -0.669754 -0.665603 2 6 0 2.013864 0.669768 -0.665592 3 6 0 0.791915 1.295714 -0.025854 4 6 0 0.694303 0.777293 1.435934 5 6 0 0.694304 -0.777317 1.435920 6 6 0 0.791917 -1.295712 -0.025877 7 1 0 2.819595 -1.275742 -1.071669 8 1 0 2.819593 1.275765 -1.071647 9 1 0 0.816092 2.389287 -0.048387 10 1 0 -0.215326 1.176824 1.896029 11 1 0 1.540465 -1.168409 2.009542 12 1 0 0.816096 -2.389285 -0.048427 13 1 0 -0.215324 -1.176857 1.896008 14 1 0 1.540463 1.168377 2.009562 15 6 0 -2.296216 -0.000003 0.306674 16 6 0 -0.432899 -0.777307 -0.824090 17 6 0 -0.432900 0.777320 -0.824077 18 1 0 -2.176800 -0.000012 1.402936 19 1 0 -0.405770 -1.185525 -1.839110 20 1 0 -0.405771 1.185555 -1.839090 21 1 0 -3.364454 -0.000002 0.057196 22 8 0 -1.690846 -1.144928 -0.256726 23 8 0 -1.690848 1.144931 -0.256709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514672 0.000000 4 C 2.872568 2.483790 1.554063 0.000000 5 C 2.483790 2.872568 2.538458 1.554610 0.000000 6 C 1.514672 2.401147 2.591427 2.538458 1.554063 7 H 1.086881 2.144554 3.437674 3.875550 3.324649 8 H 2.144554 1.086881 2.281569 3.324649 3.875550 9 H 3.342655 2.184569 1.094072 2.194667 3.499340 10 H 3.865372 3.433409 2.173086 1.094869 2.204041 11 H 2.762095 3.280144 3.282540 2.197902 1.094524 12 H 2.184569 3.342655 3.685147 3.499340 2.194667 13 H 3.433408 3.865372 3.289635 2.204041 1.094869 14 H 3.280144 2.762095 2.172432 1.094524 2.197902 15 C 4.468857 4.468857 3.365414 3.289775 3.289776 16 C 2.454250 2.847069 2.536684 2.965649 2.525517 17 C 2.847068 2.454249 1.551149 2.525517 2.965649 18 H 4.721132 4.721131 3.540285 2.974647 2.974648 19 H 2.738206 3.267091 3.298316 3.973503 3.478882 20 H 3.267090 2.738205 2.175870 3.478882 3.973503 21 H 5.467844 5.467844 4.354444 4.356445 4.356446 22 O 3.757373 4.145500 3.489146 3.499853 2.947733 23 O 4.145500 3.757373 2.498027 2.947735 3.499854 6 7 8 9 10 6 C 0.000000 7 H 2.281569 0.000000 8 H 3.437674 2.551506 0.000000 9 H 3.685147 4.300414 2.510181 0.000000 10 H 3.289635 4.902352 4.245895 2.512895 0.000000 11 H 2.172432 3.337897 4.135684 4.173366 2.931861 12 H 1.094072 2.510181 4.300414 4.778572 4.190689 13 H 2.173086 4.245895 4.902352 4.190689 2.353681 14 H 3.282540 4.135684 3.337897 2.500098 1.759476 15 C 3.365415 5.449666 5.449665 3.939700 2.870727 16 C 1.551149 3.299765 3.854230 3.491277 3.356339 17 C 2.536684 3.854230 3.299765 2.181769 2.757883 18 H 3.540286 5.719713 5.719713 4.095423 2.339971 19 H 2.175870 3.316637 4.129153 4.180779 4.423598 20 H 3.298316 4.129152 3.316636 2.479625 3.739981 21 H 4.354444 6.414383 6.414382 4.816308 3.831871 22 O 2.498027 4.585337 5.183426 4.338066 3.493143 23 O 3.489147 5.183426 4.585337 2.806523 2.610069 11 12 13 14 15 11 H 0.000000 12 H 2.500098 0.000000 13 H 1.759477 2.512895 0.000000 14 H 2.336786 4.173366 2.931861 0.000000 15 C 4.357184 3.939701 2.870728 4.357183 0.000000 16 C 3.475140 2.181769 2.757882 3.963512 2.314039 17 C 3.963513 3.491277 3.356339 3.475140 2.314039 18 H 3.943499 4.095426 2.339973 3.943498 1.102747 19 H 4.312800 2.479625 3.739980 4.913344 3.095744 20 H 4.913344 4.180779 4.423598 4.312800 3.095745 21 H 5.406946 4.816308 3.831871 5.406945 1.096983 22 O 3.946884 2.806523 2.610067 4.574801 1.412355 23 O 4.574802 4.338067 3.493145 3.946885 1.412354 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 2.933432 2.933432 0.000000 19 H 1.094369 2.209929 3.879800 0.000000 20 H 2.209929 1.094369 3.879800 2.371079 0.000000 21 H 3.158303 3.158303 1.794864 3.708807 3.708808 22 O 1.428102 2.366296 2.073997 2.038874 3.096199 23 O 2.366295 1.428102 2.073997 3.096198 2.038873 21 22 23 21 H 0.000000 22 O 2.051918 0.000000 23 O 2.051918 2.289859 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 2.018642 -0.669760 -0.669542 2 6 0 2.018642 0.669762 -0.669541 3 6 0 0.797441 1.295713 -0.028382 4 6 0 0.701536 0.777304 1.433523 5 6 0 0.701537 -0.777307 1.433522 6 6 0 0.797442 -1.295713 -0.028384 7 1 0 2.823897 -1.275751 -1.076544 8 1 0 2.823896 1.275755 -1.076542 9 1 0 0.821593 2.389286 -0.050950 10 1 0 -0.207555 1.176838 1.894677 11 1 0 1.548366 -1.168395 2.006158 12 1 0 0.821594 -2.389286 -0.050955 13 1 0 -0.207554 -1.176843 1.894675 14 1 0 1.548366 1.168391 2.006161 15 6 0 -2.290300 0.000000 0.307762 16 6 0 -0.428305 -0.777313 -0.825171 17 6 0 -0.428306 0.777314 -0.825170 18 1 0 -2.169604 0.000000 1.403884 19 1 0 -0.402362 -1.185538 -1.840219 20 1 0 -0.402361 1.185541 -1.840217 21 1 0 -3.358829 0.000000 0.059532 22 8 0 -1.685589 -1.144930 -0.256336 23 8 0 -1.685590 1.144930 -0.256335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115093 1.1809845 1.0821725 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 676.8649256126 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\excercise 2\Exo\Exo product optim 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000589 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879982 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 -0.000069641 -0.000046266 0.000038248 2 6 -0.000069648 0.000046272 0.000038248 3 6 0.000071550 -0.000032960 -0.000026917 4 6 0.000002731 -0.000059609 0.000021887 5 6 0.000002743 0.000059609 0.000021857 6 6 0.000071544 0.000032973 -0.000026897 7 1 -0.000000659 -0.000008615 -0.000004488 8 1 -0.000000657 0.000008614 -0.000004485 9 1 -0.000000223 -0.000013144 0.000003824 10 1 0.000042934 0.000008715 -0.000009775 11 1 -0.000010243 -0.000010814 0.000020251 12 1 -0.000000224 0.000013144 0.000003818 13 1 0.000042933 -0.000008717 -0.000009762 14 1 -0.000010240 0.000010809 0.000020246 15 6 -0.000225227 -0.000000055 0.000206709 16 6 -0.000053365 -0.000088828 -0.000018926 17 6 -0.000053369 0.000088814 -0.000018955 18 1 0.000059443 0.000000012 -0.000115478 19 1 -0.000019484 0.000013481 0.000027589 20 1 -0.000019493 -0.000013496 0.000027578 21 1 0.000093642 -0.000000010 -0.000026187 22 8 0.000072454 -0.000089243 -0.000084213 23 8 0.000072499 0.000089315 -0.000084172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225227 RMS 0.000057728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109147 RMS 0.000024745 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= -3.85D-06 DEPred=-3.89D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2887D-02 Trust test= 9.88D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01258 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03613 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05829 0.06551 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08774 0.08867 0.09292 0.10261 0.10338 Eigenvalues --- 0.11814 0.11994 0.12223 0.14568 0.15988 Eigenvalues --- 0.16321 0.19028 0.20659 0.23361 0.24195 Eigenvalues --- 0.25475 0.25787 0.27741 0.27808 0.28799 Eigenvalues --- 0.29800 0.32400 0.32905 0.32935 0.32939 Eigenvalues --- 0.33153 0.33158 0.33287 0.33356 0.33842 Eigenvalues --- 0.34720 0.35316 0.36089 0.36216 0.36701 Eigenvalues --- 0.37069 0.39344 0.51072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00009051D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01586 -0.01594 -0.00773 0.00782 Iteration 1 RMS(Cart)= 0.00021672 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R2 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R3 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R4 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R5 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R6 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R7 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R10 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R11 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R12 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R13 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R14 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R15 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R16 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R17 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R18 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 R19 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R20 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R21 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R22 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R23 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R24 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R25 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A3 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A4 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A5 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A6 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A7 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A8 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A9 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A11 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89989 A12 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A13 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A14 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A15 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A16 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A17 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A18 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A19 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A20 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A21 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A22 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A23 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A24 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A25 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A26 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A27 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A28 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A29 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A30 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A31 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 A32 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A33 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A34 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A35 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A36 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A39 1.98785 0.00001 0.00001 0.00011 0.00012 1.98796 A40 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A41 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A42 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A43 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A44 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A45 1.98785 0.00001 0.00001 0.00011 0.00012 1.98796 A46 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A47 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A48 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A49 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A50 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90418 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D3 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D6 3.13291 0.00000 0.00000 0.00010 0.00010 3.13302 D7 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D8 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D9 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D10 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D11 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D12 -3.13291 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D13 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D14 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D15 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D16 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D17 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D18 -3.08730 -0.00001 -0.00008 -0.00005 -0.00012 -3.08742 D19 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16438 D20 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D21 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D22 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D23 1.05258 0.00001 0.00003 -0.00002 0.00001 1.05258 D24 -1.07838 -0.00001 -0.00002 -0.00007 -0.00010 -1.07848 D25 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D26 0.97520 0.00000 0.00000 0.00011 0.00011 0.97531 D27 -1.17198 0.00001 -0.00009 0.00019 0.00010 -1.17187 D28 3.01929 0.00002 0.00002 0.00015 0.00016 3.01945 D29 -1.05299 0.00001 -0.00002 0.00008 0.00006 -1.05293 D30 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D31 0.99111 0.00002 -0.00001 0.00012 0.00011 0.99122 D32 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D33 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D34 -1.12870 0.00001 0.00002 0.00009 0.00010 -1.12860 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D37 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10574 D38 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D39 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D44 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D45 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D46 -1.05258 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D47 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D48 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D49 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D50 3.08730 0.00001 0.00008 0.00005 0.00012 3.08742 D51 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D52 1.07838 0.00001 0.00002 0.00007 0.00010 1.07848 D53 -0.97519 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D54 1.17198 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D55 -3.01929 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D56 1.05299 -0.00001 0.00002 -0.00008 -0.00006 1.05293 D57 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D58 -0.99111 -0.00002 0.00001 -0.00012 -0.00011 -0.99122 D59 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D60 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D61 1.12870 -0.00001 -0.00002 -0.00009 -0.00010 1.12860 D62 -1.78130 0.00004 0.00004 0.00082 0.00086 -1.78044 D63 2.40323 -0.00002 -0.00021 0.00040 0.00019 2.40341 D64 0.33345 0.00000 -0.00006 0.00050 0.00044 0.33389 D65 1.78130 -0.00004 -0.00004 -0.00082 -0.00086 1.78044 D66 -2.40323 0.00002 0.00021 -0.00040 -0.00019 -2.40341 D67 -0.33345 0.00000 0.00006 -0.00050 -0.00044 -0.33389 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D70 -2.14031 -0.00001 -0.00001 -0.00009 -0.00010 -2.14042 D71 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02122 -0.00001 -0.00007 -0.00010 -0.00017 2.02105 D74 2.14031 0.00001 0.00001 0.00009 0.00010 2.14042 D75 -2.02123 0.00001 0.00007 0.00011 0.00018 -2.02105 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89048 -0.00001 0.00003 -0.00033 -0.00031 1.89017 D78 -0.19965 0.00000 0.00003 -0.00029 -0.00026 -0.19991 D79 -2.27790 0.00000 -0.00001 -0.00020 -0.00021 -2.27811 D80 -1.89048 0.00001 -0.00003 0.00033 0.00031 -1.89017 D81 0.19966 0.00000 -0.00003 0.00029 0.00026 0.19991 D82 2.27790 0.00000 0.00001 0.00020 0.00021 2.27811 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001366 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.341758D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5511 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5546 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0945 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5541 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0949 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5511 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1027 -DE/DX = -0.0001 ! ! R18 R(15,21) 1.097 -DE/DX = -0.0001 ! ! R19 R(15,22) 1.4124 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4124 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5546 -DE/DX = 0.0001 ! ! R22 R(16,19) 1.0944 -DE/DX = 0.0 ! ! R23 R(16,22) 1.4281 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0944 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4281 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4097 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.8866 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6975 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4097 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.8866 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.6975 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.065 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.7394 -DE/DX = 0.0 ! ! A9 A(2,3,17) 106.3534 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.7443 -DE/DX = 0.0 ! ! A11 A(4,3,17) 108.8422 -DE/DX = 0.0 ! ! A12 A(9,3,17) 109.9316 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.4864 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.0098 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.9788 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.4024 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.9353 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.9576 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4864 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9353 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.4024 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.9788 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.0098 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.9576 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.065 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.7394 -DE/DX = 0.0 ! ! A27 A(1,6,16) 106.3534 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.7443 -DE/DX = 0.0 ! ! A29 A(5,6,16) 108.8422 -DE/DX = 0.0 ! ! A30 A(12,6,16) 109.9316 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.362 -DE/DX = 0.0001 ! ! A32 A(18,15,22) 110.4959 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.496 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.067 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.067 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.3196 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.5241 -DE/DX = 0.0 ! ! A38 A(6,16,19) 109.4536 -DE/DX = 0.0 ! ! A39 A(6,16,22) 113.8952 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9022 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9168 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.1152 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5241 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.4536 -DE/DX = 0.0 ! ! A45 A(3,17,23) 113.8952 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9022 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9168 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.1152 -DE/DX = 0.0 ! ! A49 A(15,22,16) 109.1085 -DE/DX = 0.0 ! ! A50 A(15,23,17) 109.1085 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.113 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.113 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.7681 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5028 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 58.9591 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 121.3665 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -1.3627 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -121.9064 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.7681 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.5028 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -58.9591 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.3665 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 1.3627 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 121.9064 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7942 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -176.8892 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 66.7063 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.733 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 59.172 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -57.2326 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 60.3082 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -61.7868 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -178.1913 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 55.8746 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -67.1493 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) 172.9924 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -60.3316 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 176.6445 -DE/DX = 0.0 ! ! D31 D(4,3,17,23) 56.7862 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.2123 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 55.1884 -DE/DX = 0.0 ! ! D34 D(9,3,17,23) -64.6698 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.3137 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.6506 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 120.6506 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -119.0357 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 0.0 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -120.3137 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 0.0 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 119.0357 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7942 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.733 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) -60.3082 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.7063 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.2326 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) 178.1913 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 176.8892 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -59.172 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) 61.7868 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) -55.8745 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 67.1494 -DE/DX = 0.0 ! ! D55 D(1,6,16,22) -172.9924 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) 60.3317 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) -176.6444 -DE/DX = 0.0 ! ! D58 D(5,6,16,22) -56.7861 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) -178.2123 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -55.1884 -DE/DX = 0.0 ! ! D61 D(12,6,16,22) 64.6699 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -102.0611 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 137.6947 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) 19.1054 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 102.061 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -137.6947 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) -19.1054 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) 0.0 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 121.5614 -DE/DX = 0.0 ! ! D70 D(6,16,17,23) -122.631 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -121.5615 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) 115.8076 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) 122.6309 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) -115.8077 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) -0.0001 -DE/DX = 0.0 ! ! D77 D(6,16,22,15) 108.3165 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) -11.4393 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) -130.5141 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) -108.3164 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) 11.4394 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) 130.5142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013865 -0.669754 -0.665603 2 6 0 2.013864 0.669768 -0.665592 3 6 0 0.791915 1.295714 -0.025854 4 6 0 0.694303 0.777293 1.435934 5 6 0 0.694304 -0.777317 1.435920 6 6 0 0.791917 -1.295712 -0.025877 7 1 0 2.819595 -1.275742 -1.071669 8 1 0 2.819593 1.275765 -1.071647 9 1 0 0.816092 2.389287 -0.048387 10 1 0 -0.215326 1.176824 1.896029 11 1 0 1.540465 -1.168409 2.009542 12 1 0 0.816096 -2.389285 -0.048427 13 1 0 -0.215324 -1.176857 1.896008 14 1 0 1.540463 1.168377 2.009562 15 6 0 -2.296216 -0.000003 0.306674 16 6 0 -0.432899 -0.777307 -0.824090 17 6 0 -0.432900 0.777320 -0.824077 18 1 0 -2.176800 -0.000012 1.402936 19 1 0 -0.405770 -1.185525 -1.839110 20 1 0 -0.405771 1.185555 -1.839090 21 1 0 -3.364454 -0.000002 0.057196 22 8 0 -1.690846 -1.144928 -0.256726 23 8 0 -1.690848 1.144931 -0.256709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514672 0.000000 4 C 2.872568 2.483790 1.554063 0.000000 5 C 2.483790 2.872568 2.538458 1.554610 0.000000 6 C 1.514672 2.401147 2.591427 2.538458 1.554063 7 H 1.086881 2.144554 3.437674 3.875550 3.324649 8 H 2.144554 1.086881 2.281569 3.324649 3.875550 9 H 3.342655 2.184569 1.094072 2.194667 3.499340 10 H 3.865372 3.433409 2.173086 1.094869 2.204041 11 H 2.762095 3.280144 3.282540 2.197902 1.094524 12 H 2.184569 3.342655 3.685147 3.499340 2.194667 13 H 3.433408 3.865372 3.289635 2.204041 1.094869 14 H 3.280144 2.762095 2.172432 1.094524 2.197902 15 C 4.468857 4.468857 3.365414 3.289775 3.289776 16 C 2.454250 2.847069 2.536684 2.965649 2.525517 17 C 2.847068 2.454249 1.551149 2.525517 2.965649 18 H 4.721132 4.721131 3.540285 2.974647 2.974648 19 H 2.738206 3.267091 3.298316 3.973503 3.478882 20 H 3.267090 2.738205 2.175870 3.478882 3.973503 21 H 5.467844 5.467844 4.354444 4.356445 4.356446 22 O 3.757373 4.145500 3.489146 3.499853 2.947733 23 O 4.145500 3.757373 2.498027 2.947735 3.499854 6 7 8 9 10 6 C 0.000000 7 H 2.281569 0.000000 8 H 3.437674 2.551506 0.000000 9 H 3.685147 4.300414 2.510181 0.000000 10 H 3.289635 4.902352 4.245895 2.512895 0.000000 11 H 2.172432 3.337897 4.135684 4.173366 2.931861 12 H 1.094072 2.510181 4.300414 4.778572 4.190689 13 H 2.173086 4.245895 4.902352 4.190689 2.353681 14 H 3.282540 4.135684 3.337897 2.500098 1.759476 15 C 3.365415 5.449666 5.449665 3.939700 2.870727 16 C 1.551149 3.299765 3.854230 3.491277 3.356339 17 C 2.536684 3.854230 3.299765 2.181769 2.757883 18 H 3.540286 5.719713 5.719713 4.095423 2.339971 19 H 2.175870 3.316637 4.129153 4.180779 4.423598 20 H 3.298316 4.129152 3.316636 2.479625 3.739981 21 H 4.354444 6.414383 6.414382 4.816308 3.831871 22 O 2.498027 4.585337 5.183426 4.338066 3.493143 23 O 3.489147 5.183426 4.585337 2.806523 2.610069 11 12 13 14 15 11 H 0.000000 12 H 2.500098 0.000000 13 H 1.759477 2.512895 0.000000 14 H 2.336786 4.173366 2.931861 0.000000 15 C 4.357184 3.939701 2.870728 4.357183 0.000000 16 C 3.475140 2.181769 2.757882 3.963512 2.314039 17 C 3.963513 3.491277 3.356339 3.475140 2.314039 18 H 3.943499 4.095426 2.339973 3.943498 1.102747 19 H 4.312800 2.479625 3.739980 4.913344 3.095744 20 H 4.913344 4.180779 4.423598 4.312800 3.095745 21 H 5.406946 4.816308 3.831871 5.406945 1.096983 22 O 3.946884 2.806523 2.610067 4.574801 1.412355 23 O 4.574802 4.338067 3.493145 3.946885 1.412354 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 2.933432 2.933432 0.000000 19 H 1.094369 2.209929 3.879800 0.000000 20 H 2.209929 1.094369 3.879800 2.371079 0.000000 21 H 3.158303 3.158303 1.794864 3.708807 3.708808 22 O 1.428102 2.366296 2.073997 2.038874 3.096199 23 O 2.366295 1.428102 2.073997 3.096198 2.038873 21 22 23 21 H 0.000000 22 O 2.051918 0.000000 23 O 2.051918 2.289859 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 2.018642 -0.669760 -0.669542 2 6 0 2.018642 0.669762 -0.669541 3 6 0 0.797441 1.295713 -0.028382 4 6 0 0.701536 0.777304 1.433523 5 6 0 0.701537 -0.777307 1.433522 6 6 0 0.797442 -1.295713 -0.028384 7 1 0 2.823897 -1.275751 -1.076544 8 1 0 2.823896 1.275755 -1.076542 9 1 0 0.821593 2.389286 -0.050950 10 1 0 -0.207555 1.176838 1.894677 11 1 0 1.548366 -1.168395 2.006158 12 1 0 0.821594 -2.389286 -0.050955 13 1 0 -0.207554 -1.176843 1.894675 14 1 0 1.548366 1.168391 2.006161 15 6 0 -2.290300 0.000000 0.307762 16 6 0 -0.428305 -0.777313 -0.825171 17 6 0 -0.428306 0.777314 -0.825170 18 1 0 -2.169604 0.000000 1.403884 19 1 0 -0.402362 -1.185538 -1.840219 20 1 0 -0.402361 1.185541 -1.840217 21 1 0 -3.358829 0.000000 0.059532 22 8 0 -1.685589 -1.144930 -0.256336 23 8 0 -1.685590 1.144930 -0.256335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115093 1.1809845 1.0821725 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00101 -0.00046 0.00015 0.00059 -0.00006 7 3PX -0.00059 0.00026 -0.00033 -0.00023 -0.00018 8 3PY 0.00029 0.00006 0.00029 -0.00011 -0.00053 9 3PZ 0.00019 -0.00004 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 17 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 18 2PX -0.00003 -0.00002 0.00002 0.00007 -0.00009 19 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 20 2PZ 0.00001 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00101 -0.00045 0.00015 0.00059 0.00006 22 3PX 0.00059 0.00025 -0.00033 -0.00023 0.00018 23 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 24 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 26 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 27 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 28 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 29 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00001 0.00004 0.00020 -0.00023 0.00056 33 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 37 3PX 0.00015 0.00026 0.00031 -0.00184 0.00257 38 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 39 3PZ 0.00003 -0.00026 -0.00064 -0.00045 0.00021 40 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 41 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 43 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 44 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00006 45 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 46 4 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 47 2S 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1S 0.53498 102 2S 0.33522 103 13 H 1S 0.53027 104 2S 0.31902 105 14 H 1S 0.53167 106 2S 0.32674 107 15 C 1S 1.99196 108 2S 0.70804 109 2PX 0.72340 110 2PY 0.54087 111 2PZ 0.72453 112 3S 0.44539 113 3PX 0.23825 114 3PY 0.10383 115 3PZ 0.23919 116 4XX 0.01351 117 4YY 0.00486 118 4ZZ 0.01365 119 4XY 0.01898 120 4XZ 0.00674 121 4YZ 0.02047 122 16 C 1S 1.99264 123 2S 0.69815 124 2PX 0.60438 125 2PY 0.70706 126 2PZ 0.71233 127 3S 0.48228 128 3PX 0.13475 129 3PY 0.23681 130 3PZ 0.25907 131 4XX 0.00560 132 4YY -0.00070 133 4ZZ 0.00763 134 4XY 0.01050 135 4XZ 0.01486 136 4YZ 0.00797 137 17 C 1S 1.99264 138 2S 0.69815 139 2PX 0.60438 140 2PY 0.70706 141 2PZ 0.71233 142 3S 0.48228 143 3PX 0.13475 144 3PY 0.23681 145 3PZ 0.25907 146 4XX 0.00560 147 4YY -0.00070 148 4ZZ 0.00763 149 4XY 0.01050 150 4XZ 0.01486 151 4YZ 0.00797 152 18 H 1S 0.54351 153 2S 0.33701 154 19 H 1S 0.53953 155 2S 0.31925 156 20 H 1S 0.53953 157 2S 0.31925 158 21 H 1S 0.54159 159 2S 0.31470 160 22 O 1S 1.99233 161 2S 0.89296 162 2PX 0.89246 163 2PY 0.95956 164 2PZ 1.06569 165 3S 1.01998 166 3PX 0.48929 167 3PY 0.56353 168 3PZ 0.62281 169 4XX 0.00515 170 4YY -0.00267 171 4ZZ -0.00986 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89296 177 2PX 0.89246 178 2PY 0.95956 179 2PZ 1.06569 180 3S 1.01998 181 3PX 0.48929 182 3PY 0.56353 183 3PZ 0.62281 184 4XX 0.00515 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978397 0.654522 -0.051474 -0.033367 -0.025714 0.345816 2 C 0.654522 4.978397 0.345816 -0.025714 -0.033367 -0.051474 3 C -0.051474 0.345816 5.070549 0.345633 -0.039856 0.009581 4 C -0.033367 -0.025714 0.345633 5.086298 0.357692 -0.039856 5 C -0.025714 -0.033367 -0.039856 0.357692 5.086298 0.345633 6 C 0.345816 -0.051474 0.009581 -0.039856 0.345633 5.070548 7 H 0.366283 -0.047069 0.005506 -0.000176 0.003483 -0.041981 8 H -0.047069 0.366283 -0.041981 0.003483 -0.000176 0.005506 9 H 0.006776 -0.035311 0.370090 -0.040577 0.005162 -0.000011 10 H 0.000880 0.005132 -0.033509 0.362107 -0.032808 0.001503 11 H -0.004798 0.002125 0.001613 -0.030335 0.368588 -0.030500 12 H -0.035311 0.006776 -0.000011 0.005162 -0.040577 0.370090 13 H 0.005132 0.000880 0.001503 -0.032808 0.362107 -0.033509 14 H 0.002125 -0.004798 -0.030500 0.368588 -0.030335 0.001613 15 C -0.000127 -0.000127 0.001076 0.000601 0.000601 0.001076 16 C -0.033692 -0.017402 -0.048202 -0.024581 -0.025786 0.347115 17 C -0.017402 -0.033692 0.347115 -0.025786 -0.024581 -0.048202 18 H -0.000110 -0.000110 0.002675 -0.001133 -0.001133 0.002675 19 H 0.002431 0.001584 0.003266 0.000110 0.006121 -0.063393 20 H 0.001584 0.002431 -0.063393 0.006121 0.000110 0.003266 21 H 0.000015 0.000015 -0.000426 0.000148 0.000148 -0.000426 22 O 0.002474 0.000846 -0.001098 0.000883 -0.001633 -0.045176 23 O 0.000846 0.002474 -0.045176 -0.001633 0.000883 -0.001098 7 8 9 10 11 12 1 C 0.366283 -0.047069 0.006776 0.000880 -0.004798 -0.035311 2 C -0.047069 0.366283 -0.035311 0.005132 0.002125 0.006776 3 C 0.005506 -0.041981 0.370090 -0.033509 0.001613 -0.000011 4 C -0.000176 0.003483 -0.040577 0.362107 -0.030335 0.005162 5 C 0.003483 -0.000176 0.005162 -0.032808 0.368588 -0.040577 6 C -0.041981 0.005506 -0.000011 0.001503 -0.030500 0.370090 7 H 0.592959 -0.006582 -0.000131 0.000019 0.000493 -0.005881 8 H -0.006582 0.592959 -0.005881 -0.000181 -0.000003 -0.000131 9 H -0.000131 -0.005881 0.610101 -0.001201 -0.000145 0.000000 10 H 0.000019 -0.000181 -0.001201 0.587263 0.004162 -0.000134 11 H 0.000493 -0.000003 -0.000145 0.004162 0.591211 -0.002393 12 H -0.005881 -0.000131 0.000000 -0.000134 -0.002393 0.610101 13 H -0.000181 0.000019 -0.000134 -0.009996 -0.035696 -0.001201 14 H -0.000003 0.000493 -0.002393 -0.035696 -0.010652 -0.000145 15 C 0.000001 0.000001 -0.000360 -0.000480 0.000015 -0.000360 16 C 0.002220 0.000008 0.005517 0.002526 0.004510 -0.036973 17 C 0.000008 0.002220 -0.036973 -0.009894 0.000201 0.005517 18 H 0.000000 0.000000 0.000073 0.000190 0.000022 0.000073 19 H 0.000333 0.000010 -0.000168 -0.000040 -0.000159 -0.004994 20 H 0.000010 0.000333 -0.004994 0.000255 0.000008 -0.000168 21 H 0.000000 0.000000 -0.000002 0.000119 -0.000002 -0.000002 22 O -0.000051 0.000003 -0.000074 -0.000389 0.000158 0.000839 23 O 0.000003 -0.000051 0.000839 0.009462 -0.000019 -0.000074 13 14 15 16 17 18 1 C 0.005132 0.002125 -0.000127 -0.033692 -0.017402 -0.000110 2 C 0.000880 -0.004798 -0.000127 -0.017402 -0.033692 -0.000110 3 C 0.001503 -0.030500 0.001076 -0.048202 0.347115 0.002675 4 C -0.032808 0.368588 0.000601 -0.024581 -0.025786 -0.001133 5 C 0.362107 -0.030335 0.000601 -0.025786 -0.024581 -0.001133 6 C -0.033509 0.001613 0.001076 0.347115 -0.048202 0.002675 7 H -0.000181 -0.000003 0.000001 0.002220 0.000008 0.000000 8 H 0.000019 0.000493 0.000001 0.000008 0.002220 0.000000 9 H -0.000134 -0.002393 -0.000360 0.005517 -0.036973 0.000073 10 H -0.009996 -0.035696 -0.000480 0.002526 -0.009894 0.000190 11 H -0.035696 -0.010652 0.000015 0.004510 0.000201 0.000022 12 H -0.001201 -0.000145 -0.000360 -0.036973 0.005517 0.000073 13 H 0.587263 0.004162 -0.000480 -0.009894 0.002526 0.000190 14 H 0.004162 0.591211 0.000015 0.000201 0.004510 0.000022 15 C -0.000480 0.000015 4.641961 -0.057771 -0.057771 0.352789 16 C -0.009894 0.000201 -0.057771 4.895963 0.330847 0.002012 17 C 0.002526 0.004510 -0.057771 0.330847 4.895963 0.002012 18 H 0.000190 0.000022 0.352789 0.002012 0.002012 0.701781 19 H 0.000255 0.000008 0.005694 0.375349 -0.036497 -0.000608 20 H -0.000040 -0.000159 0.005694 -0.036497 0.375349 -0.000608 21 H 0.000119 -0.000002 0.373222 0.002830 0.002830 -0.073481 22 O 0.009462 -0.000019 0.264208 0.227049 -0.032038 -0.053405 23 O -0.000389 0.000158 0.264208 -0.032038 0.227049 -0.053405 19 20 21 22 23 1 C 0.002431 0.001584 0.000015 0.002474 0.000846 2 C 0.001584 0.002431 0.000015 0.000846 0.002474 3 C 0.003266 -0.063393 -0.000426 -0.001098 -0.045176 4 C 0.000110 0.006121 0.000148 0.000883 -0.001633 5 C 0.006121 0.000110 0.000148 -0.001633 0.000883 6 C -0.063393 0.003266 -0.000426 -0.045176 -0.001098 7 H 0.000333 0.000010 0.000000 -0.000051 0.000003 8 H 0.000010 0.000333 0.000000 0.000003 -0.000051 9 H -0.000168 -0.004994 -0.000002 -0.000074 0.000839 10 H -0.000040 0.000255 0.000119 -0.000389 0.009462 11 H -0.000159 0.000008 -0.000002 0.000158 -0.000019 12 H -0.004994 -0.000168 -0.000002 0.000839 -0.000074 13 H 0.000255 -0.000040 0.000119 0.009462 -0.000389 14 H 0.000008 -0.000159 -0.000002 -0.000019 0.000158 15 C 0.005694 0.005694 0.373222 0.264208 0.264208 16 C 0.375349 -0.036497 0.002830 0.227049 -0.032038 17 C -0.036497 0.375349 0.002830 -0.032038 0.227049 18 H -0.000608 -0.000608 -0.073481 -0.053405 -0.053405 19 H 0.615008 -0.006017 0.000248 -0.042461 0.002697 20 H -0.006017 0.615008 0.000248 0.002697 -0.042461 21 H 0.000248 0.000248 0.617886 -0.033600 -0.033600 22 O -0.042461 0.002697 -0.033600 8.257475 -0.048509 23 O 0.002697 -0.042461 -0.033600 -0.048509 8.257475 Mulliken charges: 1 1 C -0.118215 2 C -0.118215 3 C -0.148796 4 C -0.280859 5 C -0.280859 6 C -0.148796 7 H 0.130735 8 H 0.130735 9 H 0.129801 10 H 0.150711 11 H 0.141596 12 H 0.129801 13 H 0.150711 14 H 0.141596 15 C 0.206314 16 C 0.126688 17 C 0.126688 18 H 0.119482 19 H 0.141226 20 H 0.141226 21 H 0.143711 22 O -0.507640 23 O -0.507640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C 0.012520 3 C -0.018996 4 C 0.011448 5 C 0.011448 6 C -0.018996 15 C 0.469507 16 C 0.267914 17 C 0.267914 22 O -0.507640 23 O -0.507640 Electronic spatial extent (au): = 1323.8369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2499 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0000 XZ= -2.2499 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0229 YYY= 0.0000 ZZZ= -2.8512 XYY= 8.7966 XXY= 0.0000 XXZ= 1.5951 XZZ= -5.9706 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6978 YYYY= -446.1378 ZZZZ= -383.2128 XXXY= 0.0000 XXXZ= -18.3469 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7474 ZZZY= 0.0000 XXYY= -234.1630 XXZZ= -209.6012 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= -4.0967 ZZXY= 0.0000 N-N= 6.768649256126D+02 E-N=-2.518922065961D+03 KE= 4.960157351509D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272902 13 O -0.991855 2.736009 14 O -0.862673 1.369832 15 O -0.752367 1.586282 16 O -0.749561 1.504885 17 O -0.741182 1.507965 18 O -0.641570 1.710405 19 O -0.618470 1.581055 20 O -0.592237 1.505138 21 O -0.587799 1.480914 22 O -0.527941 1.019403 23 O -0.509546 1.090732 24 O -0.497701 1.537375 25 O -0.485261 1.473045 26 O -0.448349 1.147938 27 O -0.437962 1.530532 28 O -0.433314 1.390923 29 O -0.405296 1.380799 30 O -0.405045 1.341058 31 O -0.394954 1.177187 32 O -0.386049 1.201117 33 O -0.376009 1.489381 34 O -0.351925 1.596000 35 O -0.335970 2.232267 36 O -0.323676 1.652764 37 O -0.307107 1.458562 38 O -0.299961 1.564031 39 O -0.262196 2.081985 40 O -0.261261 1.597135 41 O -0.237735 1.751467 42 V 0.012001 1.420131 43 V 0.081308 0.928635 44 V 0.101525 1.057252 45 V 0.109084 0.991360 46 V 0.130885 1.874994 47 V 0.135916 1.155922 48 V 0.140622 1.546433 49 V 0.144994 1.066033 50 V 0.154699 1.194919 51 V 0.171914 1.351365 52 V 0.173280 1.563178 53 V 0.176102 1.276556 54 V 0.202035 1.723159 55 V 0.205303 1.205816 56 V 0.210666 1.601285 57 V 0.220243 1.666717 58 V 0.223652 1.690866 59 V 0.227627 1.186317 60 V 0.239906 1.564307 61 V 0.246745 1.897546 62 V 0.255221 1.660895 63 V 0.280589 1.671457 64 V 0.317095 2.495829 65 V 0.345307 1.893874 66 V 0.398420 2.188084 67 V 0.422390 2.115022 68 V 0.487672 1.683423 69 V 0.500291 1.874988 70 V 0.516242 1.797107 71 V 0.538631 1.935800 72 V 0.552038 2.649887 73 V 0.555047 2.022787 74 V 0.564200 2.301577 75 V 0.595792 2.315343 76 V 0.595977 2.435882 77 V 0.611270 2.342558 78 V 0.622505 2.207559 79 V 0.635244 2.521467 80 V 0.640668 2.283227 81 V 0.667164 2.358617 82 V 0.675206 2.460651 83 V 0.678649 2.701694 84 V 0.710876 2.371462 85 V 0.711421 2.257603 86 V 0.768238 2.206854 87 V 0.784683 2.153922 88 V 0.807885 2.693042 89 V 0.810953 2.249214 90 V 0.825025 2.395185 91 V 0.831578 2.609369 92 V 0.845348 2.784463 93 V 0.848274 2.792949 94 V 0.852546 2.492529 95 V 0.864612 2.688591 96 V 0.867537 2.607173 97 V 0.880279 2.586383 98 V 0.899000 2.533279 99 V 0.916035 2.689562 100 V 0.920731 2.403183 101 V 0.933709 2.518219 102 V 0.940891 2.862105 103 V 0.948589 2.797676 104 V 0.963654 2.540164 105 V 1.026822 2.599970 106 V 1.032056 2.802272 107 V 1.087934 2.312708 108 V 1.106550 2.872549 109 V 1.112243 3.112498 110 V 1.160050 2.386140 111 V 1.174789 2.557216 112 V 1.198245 2.562496 113 V 1.213517 2.288457 114 V 1.256046 2.482528 115 V 1.304689 2.609026 116 V 1.330205 2.550720 117 V 1.373058 2.938928 118 V 1.392207 2.868371 119 V 1.485234 2.626408 120 V 1.488909 2.678651 121 V 1.532442 2.725631 122 V 1.583314 2.743487 123 V 1.608997 2.758682 124 V 1.626634 2.900383 125 V 1.638738 2.834856 126 V 1.671435 2.897493 127 V 1.699201 2.985527 128 V 1.712286 3.009313 129 V 1.743287 2.988667 130 V 1.766138 3.038804 131 V 1.771459 3.106095 132 V 1.781175 3.047475 133 V 1.835457 3.347823 134 V 1.837235 3.057169 135 V 1.871272 3.326248 136 V 1.905989 3.274545 137 V 1.925465 3.387346 138 V 1.932741 3.290482 139 V 1.997072 3.524977 140 V 2.011353 3.877167 141 V 2.014799 3.693324 142 V 2.021784 3.390628 143 V 2.051474 3.637613 144 V 2.056797 3.502484 145 V 2.072631 3.515845 146 V 2.096436 3.527797 147 V 2.124975 3.542161 148 V 2.129598 3.629532 149 V 2.187379 3.452639 150 V 2.210558 3.741691 151 V 2.216161 3.874041 152 V 2.244083 3.805925 153 V 2.263053 3.674972 154 V 2.310617 3.759563 155 V 2.366546 3.767897 156 V 2.373209 3.814505 157 V 2.391229 3.785355 158 V 2.412332 3.733804 159 V 2.441142 4.009336 160 V 2.463027 3.895641 161 V 2.468382 3.929054 162 V 2.488338 3.944725 163 V 2.544565 3.988162 164 V 2.572865 4.036115 165 V 2.623856 4.313201 166 V 2.669987 4.162913 167 V 2.676456 4.200246 168 V 2.695471 4.183639 169 V 2.706655 4.236209 170 V 2.726970 4.238459 171 V 2.777135 4.474580 172 V 2.821739 4.340474 173 V 2.825682 4.374270 174 V 2.868957 4.647961 175 V 2.898675 4.626142 176 V 2.926773 4.663690 177 V 2.990721 4.591560 178 V 3.155952 5.126536 179 V 4.018663 10.853944 180 V 4.174555 10.154310 181 V 4.213957 10.609868 182 V 4.268067 10.215061 183 V 4.274132 10.388644 184 V 4.414558 10.638122 185 V 4.428030 10.558972 186 V 4.560061 10.554819 187 V 4.564672 10.637061 188 V 4.712798 11.132476 189 V 5.031562 12.107937 Total kinetic energy from orbitals= 4.960157351509D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d)|C9H12O2|SSS14|01-F eb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,2.0138647578,-0. 6697538423,-0.6656034901|C,2.0138637486,0.6697683548,-0.6655919508|C,0 .7919148372,1.2957140923,-0.025854347|C,0.6943030266,0.7772933465,1.43 59337535|C,0.6943042933,-0.7773168418,1.4359204781|C,0.7919168875,-1.2 957124475,-0.0258765514|H,2.8195945289,-1.2757417634,-1.0716693465|H,2 .819592544,1.2757645115,-1.0716474536|H,0.8160922673,2.3892868222,-0.0 483866686|H,-0.215326317,1.1768241986,1.8960286833|H,1.5404649715,-1.1 684088715,2.0095422228|H,0.8160960527,-2.3892847523,-0.0484274775|H,-0 .2153244519,-1.1768570242,1.8960084311|H,1.540463027,1.1683769755,2.00 95622419|C,-2.2962158739,-0.0000034957,0.3066740288|C,-0.4328994952,-0 .7773070692,-0.8240899403|C,-0.4329004036,0.7773204486,-0.8240771072|H ,-2.1768004049,-0.0000118717,1.4029361442|H,-0.405770372,-1.185524537, -1.8391098647|H,-0.4057706867,1.1855548177,-1.8390901992|H,-3.36445415 88,-0.0000024248,0.0571960809|O,-1.6908458396,-1.1449283702,-0.2567259 428|O,-1.6908479389,1.1449307442,-0.2567087251||Version=EM64W-G09RevD. 01|State=1-A|HF=-500.58488|RMSD=8.127e-009|RMSF=5.773e-005|Dipole=0.54 90557,0.0000003,0.0427393|Quadrupole=0.3169834,-1.3378379,1.0208544,0. 0000149,-1.6735654,-0.0000175|PG=C01 [X(C9H12O2)]||@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 20 minutes 6.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 01 19:49:16 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\excercise 2\Exo\Exo product optim 631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0138647578,-0.6697538423,-0.6656034901 C,0,2.0138637486,0.6697683548,-0.6655919508 C,0,0.7919148372,1.2957140923,-0.025854347 C,0,0.6943030266,0.7772933465,1.4359337535 C,0,0.6943042933,-0.7773168418,1.4359204781 C,0,0.7919168875,-1.2957124475,-0.0258765514 H,0,2.8195945289,-1.2757417634,-1.0716693465 H,0,2.819592544,1.2757645115,-1.0716474536 H,0,0.8160922673,2.3892868222,-0.0483866686 H,0,-0.215326317,1.1768241986,1.8960286833 H,0,1.5404649715,-1.1684088715,2.0095422228 H,0,0.8160960527,-2.3892847523,-0.0484274775 H,0,-0.2153244519,-1.1768570242,1.8960084311 H,0,1.540463027,1.1683769755,2.0095622419 C,0,-2.2962158739,-0.0000034957,0.3066740288 C,0,-0.4328994952,-0.7773070692,-0.8240899403 C,0,-0.4329004036,0.7773204486,-0.8240771072 H,0,-2.1768004049,-0.0000118717,1.4029361442 H,0,-0.405770372,-1.185524537,-1.8391098647 H,0,-0.4057706867,1.1855548177,-1.8390901992 H,0,-3.3644541588,-0.0000024248,0.0571960809 O,0,-1.6908458396,-1.1449283702,-0.2567259428 O,0,-1.6908479389,1.1449307442,-0.2567087251 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5546 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0949 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0945 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5541 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.5511 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1027 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.097 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5546 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0944 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4281 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0944 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4281 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4097 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.8866 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6975 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4097 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.8866 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6975 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.065 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.7394 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 106.3534 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 110.7443 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 108.8422 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 109.9316 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.4864 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.0098 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.9788 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.4024 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.9353 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.9576 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.4864 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9353 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 111.4024 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.9788 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.0098 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.9576 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.065 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.7394 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 106.3534 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.7443 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 108.8422 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 109.9316 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 109.362 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.4959 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.496 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.067 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.067 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.3196 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 109.4536 calculate D2E/DX2 analytically ! ! A39 A(6,16,22) 113.8952 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9022 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 104.9168 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 107.1152 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.5241 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 109.4536 calculate D2E/DX2 analytically ! ! A45 A(3,17,23) 113.8952 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9022 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 104.9168 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 107.1152 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 109.1085 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 109.1085 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.113 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.113 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.7681 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5028 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 58.9591 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 121.3665 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -1.3627 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -121.9064 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.7681 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -179.5028 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -58.9591 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -121.3665 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 1.3627 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 121.9064 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7942 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -176.8892 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 66.7063 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.733 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 59.172 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -57.2326 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 60.3082 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -61.7868 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -178.1913 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 55.8746 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -67.1493 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) 172.9924 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -60.3316 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 176.6445 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,23) 56.7862 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 178.2123 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 55.1884 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,23) -64.6698 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.3137 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.6506 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 120.6506 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -119.0357 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -120.3137 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 119.0357 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7942 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.733 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) -60.3082 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -66.7063 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 57.2326 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) 178.1913 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 176.8892 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -59.172 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) 61.7868 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) -55.8745 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) 67.1494 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,22) -172.9924 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) 60.3317 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) -176.6444 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,22) -56.7861 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) -178.2123 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -55.1884 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,22) 64.6699 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -102.0611 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 137.6947 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) 19.1054 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 102.061 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -137.6947 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) -19.1054 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) 0.0 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 121.5614 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,23) -122.631 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -121.5615 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) 115.8076 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,3) 122.6309 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) -115.8077 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(6,16,22,15) 108.3165 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) -11.4393 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) -130.5141 calculate D2E/DX2 analytically ! ! D80 D(3,17,23,15) -108.3164 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) 11.4394 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) 130.5142 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 2.013865 -0.669754 -0.665603 2 6 0 2.013864 0.669768 -0.665592 3 6 0 0.791915 1.295714 -0.025854 4 6 0 0.694303 0.777293 1.435934 5 6 0 0.694304 -0.777317 1.435920 6 6 0 0.791917 -1.295712 -0.025877 7 1 0 2.819595 -1.275742 -1.071669 8 1 0 2.819593 1.275765 -1.071647 9 1 0 0.816092 2.389287 -0.048387 10 1 0 -0.215326 1.176824 1.896029 11 1 0 1.540465 -1.168409 2.009542 12 1 0 0.816096 -2.389285 -0.048427 13 1 0 -0.215324 -1.176857 1.896008 14 1 0 1.540463 1.168377 2.009562 15 6 0 -2.296216 -0.000003 0.306674 16 6 0 -0.432899 -0.777307 -0.824090 17 6 0 -0.432900 0.777320 -0.824077 18 1 0 -2.176800 -0.000012 1.402936 19 1 0 -0.405770 -1.185525 -1.839110 20 1 0 -0.405771 1.185555 -1.839090 21 1 0 -3.364454 -0.000002 0.057196 22 8 0 -1.690846 -1.144928 -0.256726 23 8 0 -1.690848 1.144931 -0.256709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514672 0.000000 4 C 2.872568 2.483790 1.554063 0.000000 5 C 2.483790 2.872568 2.538458 1.554610 0.000000 6 C 1.514672 2.401147 2.591427 2.538458 1.554063 7 H 1.086881 2.144554 3.437674 3.875550 3.324649 8 H 2.144554 1.086881 2.281569 3.324649 3.875550 9 H 3.342655 2.184569 1.094072 2.194667 3.499340 10 H 3.865372 3.433409 2.173086 1.094869 2.204041 11 H 2.762095 3.280144 3.282540 2.197902 1.094524 12 H 2.184569 3.342655 3.685147 3.499340 2.194667 13 H 3.433408 3.865372 3.289635 2.204041 1.094869 14 H 3.280144 2.762095 2.172432 1.094524 2.197902 15 C 4.468857 4.468857 3.365414 3.289775 3.289776 16 C 2.454250 2.847069 2.536684 2.965649 2.525517 17 C 2.847068 2.454249 1.551149 2.525517 2.965649 18 H 4.721132 4.721131 3.540285 2.974647 2.974648 19 H 2.738206 3.267091 3.298316 3.973503 3.478882 20 H 3.267090 2.738205 2.175870 3.478882 3.973503 21 H 5.467844 5.467844 4.354444 4.356445 4.356446 22 O 3.757373 4.145500 3.489146 3.499853 2.947733 23 O 4.145500 3.757373 2.498027 2.947735 3.499854 6 7 8 9 10 6 C 0.000000 7 H 2.281569 0.000000 8 H 3.437674 2.551506 0.000000 9 H 3.685147 4.300414 2.510181 0.000000 10 H 3.289635 4.902352 4.245895 2.512895 0.000000 11 H 2.172432 3.337897 4.135684 4.173366 2.931861 12 H 1.094072 2.510181 4.300414 4.778572 4.190689 13 H 2.173086 4.245895 4.902352 4.190689 2.353681 14 H 3.282540 4.135684 3.337897 2.500098 1.759476 15 C 3.365415 5.449666 5.449665 3.939700 2.870727 16 C 1.551149 3.299765 3.854230 3.491277 3.356339 17 C 2.536684 3.854230 3.299765 2.181769 2.757883 18 H 3.540286 5.719713 5.719713 4.095423 2.339971 19 H 2.175870 3.316637 4.129153 4.180779 4.423598 20 H 3.298316 4.129152 3.316636 2.479625 3.739981 21 H 4.354444 6.414383 6.414382 4.816308 3.831871 22 O 2.498027 4.585337 5.183426 4.338066 3.493143 23 O 3.489147 5.183426 4.585337 2.806523 2.610069 11 12 13 14 15 11 H 0.000000 12 H 2.500098 0.000000 13 H 1.759477 2.512895 0.000000 14 H 2.336786 4.173366 2.931861 0.000000 15 C 4.357184 3.939701 2.870728 4.357183 0.000000 16 C 3.475140 2.181769 2.757882 3.963512 2.314039 17 C 3.963513 3.491277 3.356339 3.475140 2.314039 18 H 3.943499 4.095426 2.339973 3.943498 1.102747 19 H 4.312800 2.479625 3.739980 4.913344 3.095744 20 H 4.913344 4.180779 4.423598 4.312800 3.095745 21 H 5.406946 4.816308 3.831871 5.406945 1.096983 22 O 3.946884 2.806523 2.610067 4.574801 1.412355 23 O 4.574802 4.338067 3.493145 3.946885 1.412354 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 2.933432 2.933432 0.000000 19 H 1.094369 2.209929 3.879800 0.000000 20 H 2.209929 1.094369 3.879800 2.371079 0.000000 21 H 3.158303 3.158303 1.794864 3.708807 3.708808 22 O 1.428102 2.366296 2.073997 2.038874 3.096199 23 O 2.366295 1.428102 2.073997 3.096198 2.038873 21 22 23 21 H 0.000000 22 O 2.051918 0.000000 23 O 2.051918 2.289859 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 2.018642 -0.669760 -0.669542 2 6 0 2.018642 0.669762 -0.669541 3 6 0 0.797441 1.295713 -0.028382 4 6 0 0.701536 0.777304 1.433523 5 6 0 0.701537 -0.777307 1.433522 6 6 0 0.797442 -1.295713 -0.028384 7 1 0 2.823897 -1.275751 -1.076544 8 1 0 2.823896 1.275755 -1.076542 9 1 0 0.821593 2.389286 -0.050950 10 1 0 -0.207555 1.176838 1.894677 11 1 0 1.548366 -1.168395 2.006158 12 1 0 0.821594 -2.389286 -0.050955 13 1 0 -0.207554 -1.176843 1.894675 14 1 0 1.548366 1.168391 2.006161 15 6 0 -2.290300 0.000000 0.307762 16 6 0 -0.428305 -0.777313 -0.825171 17 6 0 -0.428306 0.777314 -0.825170 18 1 0 -2.169604 0.000000 1.403884 19 1 0 -0.402362 -1.185538 -1.840219 20 1 0 -0.402361 1.185541 -1.840217 21 1 0 -3.358829 0.000000 0.059532 22 8 0 -1.685589 -1.144930 -0.256336 23 8 0 -1.685590 1.144930 -0.256335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115093 1.1809845 1.0821725 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.814681058744 -1.265662848864 -1.265251940552 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 3.814681058744 -1.265662848864 -1.265251940552 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 3.814681058744 -1.265662848864 -1.265251940552 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.814681058744 -1.265662848864 -1.265251940552 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.814680402115 1.265667252759 -1.265248989833 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 3.814680402115 1.265667252759 -1.265248989833 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 3.814680402115 1.265667252759 -1.265248989833 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.814680402115 1.265667252759 -1.265248989833 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506945476717 2.448543413700 -0.053633265241 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 1.506945476717 2.448543413700 -0.053633265241 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 1.506945476717 2.448543413700 -0.053633265241 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506945476717 2.448543413700 -0.053633265241 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.325711288396 1.468890850859 2.708966725176 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.325711288396 1.468890850859 2.708966725176 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.325711288396 1.468890850859 2.708966725176 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.325711288396 1.468890850859 2.708966725176 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.325712231111 -1.468896648584 2.708963521200 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 C5 Shell 18 SP 3 bf 62 - 65 1.325712231111 -1.468896648584 2.708963521200 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 C5 Shell 19 SP 1 bf 66 - 69 1.325712231111 -1.468896648584 2.708963521200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.325712231111 -1.468896648584 2.708963521200 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.506946932216 -2.448543040112 -0.053638748131 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 C6 Shell 22 SP 3 bf 77 - 80 1.506946932216 -2.448543040112 -0.053638748131 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 C6 Shell 23 SP 1 bf 81 - 84 1.506946932216 -2.448543040112 -0.053638748131 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.506946932216 -2.448543040112 -0.053638748131 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.336391999444 -2.410820525766 -2.034374162617 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.336391999444 -2.410820525766 -2.034374162617 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.336390630252 2.410827560366 -2.034368706557 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.336390630252 2.410827560366 -2.034368706557 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.552585444760 4.515096039848 -0.096281901165 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.552585444760 4.515096039848 -0.096281901165 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.392222217741 2.223902066583 3.580421212768 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.392222217741 2.223902066583 3.580421212768 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.925988549008 -2.207946190445 3.791089053919 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.925988549008 -2.207946190445 3.791089053919 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.552588137722 -4.515095542650 -0.096291754666 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.552588137722 -4.515095542650 -0.096291754666 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.392220890328 -2.223910848915 3.580416072670 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.392220890328 -2.223910848915 3.580416072670 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.925987055752 2.207939091777 3.791093991735 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.925987055752 2.207939091777 3.791093991735 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.328039240635 -0.000000417019 0.581586732848 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 42 SP 3 bf 108 - 111 -4.328039240635 -0.000000417019 0.581586732848 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 43 SP 1 bf 112 - 115 -4.328039240635 -0.000000417019 0.581586732848 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.328039240635 -0.000000417019 0.581586732848 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.809379971318 -1.468908945423 -1.559346897755 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.809379971318 -1.468908945423 -1.559346897755 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.809379971318 -1.468908945423 -1.559346897755 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.809379971318 -1.468908945423 -1.559346897755 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.809380237865 1.468911302002 -1.559344530664 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 C17 Shell 50 SP 3 bf 138 - 141 -0.809380237865 1.468911302002 -1.559344530664 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 C17 Shell 51 SP 1 bf 142 - 145 -0.809380237865 1.468911302002 -1.559344530664 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.809380237865 1.468911302002 -1.559344530664 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.099957724266 -0.000000924597 2.652956972575 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.099957724266 -0.000000924597 2.652956972575 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.760353626258 -2.240342475687 -3.477509385897 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.760353626258 -2.240342475687 -3.477509385897 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.760352009012 2.240348144164 -3.477505602712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.760352009012 2.240348144164 -3.477505602712 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.347266194155 -0.000000910652 0.112499353959 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.347266194155 -0.000000910652 0.112499353959 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.185300757017 -2.163603367111 -0.484403951623 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 O22 Shell 62 SP 3 bf 161 - 164 -3.185300757017 -2.163603367111 -0.484403951623 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 O22 Shell 63 SP 1 bf 165 - 168 -3.185300757017 -2.163603367111 -0.484403951623 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.185300757017 -2.163603367111 -0.484403951623 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.185302591992 2.163603242120 -0.484403646665 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 O23 Shell 66 SP 3 bf 176 - 179 -3.185302591992 2.163603242120 -0.484403646665 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 O23 Shell 67 SP 1 bf 180 - 183 -3.185302591992 2.163603242120 -0.484403646665 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.185302591992 2.163603242120 -0.484403646665 0.8000000000D+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 676.8649256126 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\excercise 2\Exo\Exo product optim 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879982 A.U. after 1 cycles NFock= 1 Conv=0.32D-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= 7.58D+01 3.95D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-13 5.57D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 396 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00101 -0.00046 0.00015 0.00059 -0.00006 7 3PX -0.00059 0.00026 -0.00033 -0.00023 -0.00018 8 3PY 0.00029 0.00006 0.00029 -0.00011 -0.00053 9 3PZ 0.00019 -0.00004 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 17 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 18 2PX -0.00003 -0.00002 0.00002 0.00007 -0.00009 19 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 20 2PZ 0.00001 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00101 -0.00045 0.00015 0.00059 0.00006 22 3PX 0.00059 0.00025 -0.00033 -0.00023 0.00018 23 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 24 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 26 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 27 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 28 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 29 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00001 0.00004 0.00020 -0.00023 0.00056 33 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 37 3PX 0.00015 0.00026 0.00031 -0.00184 0.00257 38 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 39 3PZ 0.00003 -0.00026 -0.00064 -0.00045 0.00021 40 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 41 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 43 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 44 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00006 45 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 46 4 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 47 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 48 2PX -0.00005 -0.00001 0.00010 0.00012 -0.00015 49 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 50 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 51 3S -0.00012 0.00038 0.00102 0.00002 -0.00081 52 3PX 0.00018 -0.00008 -0.00031 -0.00055 0.00164 53 3PY 0.00008 0.00003 0.00011 -0.00016 0.00106 54 3PZ 0.00022 -0.00005 -0.00051 -0.00019 0.00037 55 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 56 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 57 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 58 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 59 4XZ 0.00003 0.00002 -0.00002 0.00005 -0.00005 60 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 61 5 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 62 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 63 2PX 0.00005 -0.00001 0.00010 0.00012 0.00015 64 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 65 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 66 3S 0.00013 0.00038 0.00102 0.00002 0.00081 67 3PX -0.00018 -0.00007 -0.00031 -0.00055 -0.00164 68 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 69 3PZ -0.00022 -0.00005 -0.00051 -0.00019 -0.00037 70 4XX -0.00003 -0.00002 -0.00008 -0.00006 -0.00011 71 4YY -0.00001 -0.00002 -0.00006 -0.00010 -0.00014 72 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 73 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 74 4XZ -0.00003 0.00002 -0.00002 0.00005 0.00005 75 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 76 6 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 77 2S -0.00001 0.00004 0.00020 -0.00023 -0.00056 78 2PX 0.00003 -0.00005 0.00000 0.00008 -0.00023 79 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 80 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 81 3S -0.00048 0.00012 -0.00126 0.00329 0.00682 82 3PX -0.00015 0.00026 0.00031 -0.00184 -0.00257 83 3PY -0.00019 0.00002 -0.00080 0.00067 0.00225 84 3PZ -0.00003 -0.00026 -0.00064 -0.00045 -0.00021 85 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 86 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 87 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 88 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 89 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 90 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 91 7 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 92 2S 0.00017 -0.00004 0.00018 0.00000 -0.00004 93 8 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 94 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 95 9 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 96 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 97 10 H 1S 0.00007 0.00002 -0.00009 -0.00002 0.00019 98 2S -0.00010 -0.00017 -0.00016 -0.00039 0.00046 99 11 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 100 2S 0.00013 -0.00001 0.00017 0.00048 0.00100 101 12 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 102 2S -0.00004 0.00001 -0.00026 0.00016 0.00019 103 13 H 1S -0.00007 0.00002 -0.00009 -0.00002 -0.00019 104 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 105 14 H 1S -0.00003 -0.00002 0.00000 0.00003 -0.00009 106 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 107 15 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 108 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 109 2PX 0.00000 0.00018 0.00080 -0.00003 0.00000 110 2PY 0.00043 0.00000 0.00000 0.00000 0.00016 111 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00001 -0.00298 -0.01388 0.00267 0.00000 113 3PX 0.00000 -0.00054 -0.00080 0.00169 0.00000 114 3PY -0.00121 0.00001 0.00000 0.00000 0.00002 115 3PZ 0.00000 0.00067 -0.00020 -0.00042 0.00000 116 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 118 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 119 4XY 0.00012 0.00000 0.00000 0.00000 0.00001 120 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 122 16 C 1S -0.00001 0.00000 -0.00016 0.70220 0.70260 123 2S -0.00011 0.00018 -0.00039 0.03511 0.03656 124 2PX 0.00025 -0.00020 -0.00001 -0.00041 -0.00030 125 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 126 2PZ -0.00011 0.00008 -0.00001 0.00042 0.00051 127 3S 0.00168 -0.00126 0.00126 -0.01053 -0.02626 128 3PX -0.00128 0.00067 -0.00074 -0.00038 -0.00034 129 3PY -0.00024 0.00038 0.00050 0.00064 -0.00514 130 3PZ 0.00052 -0.00015 0.00090 -0.00151 -0.00480 131 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 132 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00582 133 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 134 4XY -0.00006 0.00007 -0.00003 0.00006 -0.00001 135 4XZ 0.00006 -0.00006 -0.00014 -0.00009 -0.00006 136 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 137 17 C 1S 0.00001 0.00000 -0.00016 0.70223 -0.70257 138 2S 0.00011 0.00018 -0.00039 0.03511 -0.03656 139 2PX -0.00025 -0.00020 -0.00001 -0.00041 0.00030 140 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 141 2PZ 0.00011 0.00008 -0.00001 0.00042 -0.00051 142 3S -0.00169 -0.00124 0.00126 -0.01053 0.02625 143 3PX 0.00128 0.00066 -0.00074 -0.00038 0.00034 144 3PY -0.00024 -0.00038 -0.00050 -0.00064 -0.00514 145 3PZ -0.00052 -0.00014 0.00090 -0.00151 0.00480 146 4XX 0.00018 0.00012 0.00011 -0.00614 0.00587 147 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 148 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 149 4XY -0.00006 -0.00007 0.00003 -0.00006 -0.00001 150 4XZ -0.00007 -0.00005 -0.00014 -0.00009 0.00006 151 4YZ 0.00002 0.00004 -0.00001 -0.00011 -0.00003 152 18 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 153 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 154 19 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 155 2S 0.00002 0.00009 0.00025 0.00147 0.00095 156 20 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 157 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 158 21 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 159 2S 0.00000 0.00012 0.00230 0.00035 0.00000 160 22 O 1S -0.69894 0.70493 -0.00008 -0.00007 -0.00019 161 2S -0.01806 0.01830 -0.00003 -0.00010 -0.00066 162 2PX -0.00023 0.00023 0.00010 -0.00009 -0.00006 163 2PY -0.00059 0.00057 -0.00002 0.00001 -0.00002 164 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 165 3S -0.00946 0.00939 0.00133 0.00109 0.00555 166 3PX -0.00033 0.00020 -0.00062 0.00055 0.00151 167 3PY -0.00022 0.00038 -0.00027 -0.00042 0.00060 168 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 169 4XX 0.00583 -0.00585 -0.00018 -0.00036 -0.00054 170 4YY 0.00582 -0.00594 -0.00050 -0.00005 -0.00049 171 4ZZ 0.00581 -0.00584 0.00000 -0.00017 -0.00042 172 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 173 4XZ -0.00001 0.00004 0.00017 0.00022 0.00029 174 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 175 23 O 1S 0.70492 0.69895 -0.00008 -0.00007 0.00019 176 2S 0.01822 0.01814 -0.00003 -0.00010 0.00066 177 2PX 0.00023 0.00023 0.00010 -0.00009 0.00006 178 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00002 179 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 180 3S 0.00954 0.00930 0.00133 0.00109 -0.00555 181 3PX 0.00033 0.00020 -0.00062 0.00055 -0.00151 182 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 183 3PZ -0.00006 -0.00009 0.00032 -0.00027 0.00005 184 4XX -0.00588 -0.00580 -0.00018 -0.00036 0.00054 185 4YY -0.00587 -0.00589 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15 4YZ -0.00006 0.00009 0.00006 0.00000 0.00003 16 2 C 1S 0.01138 0.01267 0.70177 0.70219 0.00162 17 2S 0.00022 0.00043 0.03482 0.03587 -0.00022 18 2PX -0.00015 0.00003 -0.00027 -0.00036 0.00008 19 2PY -0.00008 0.00001 0.00014 -0.00026 0.00009 20 2PZ 0.00011 -0.00001 0.00012 0.00017 -0.00008 21 3S 0.01248 0.00279 -0.00690 -0.01865 0.00059 22 3PX -0.00641 -0.00131 0.00103 0.00329 -0.00055 23 3PY -0.00241 0.00035 -0.00031 0.00516 -0.00031 24 3PZ 0.00323 0.00066 -0.00048 -0.00161 0.00035 25 4XX -0.00016 -0.00024 -0.00664 -0.00634 -0.00014 26 4YY -0.00016 -0.00015 -0.00657 -0.00611 -0.00010 27 4ZZ -0.00018 -0.00024 -0.00669 -0.00643 -0.00006 28 4XY 0.00012 0.00016 0.00011 0.00000 -0.00006 29 4XZ -0.00003 0.00001 -0.00005 -0.00008 -0.00007 30 4YZ -0.00006 -0.00009 -0.00006 0.00000 -0.00003 31 3 C 1S 0.70269 0.70202 -0.01275 -0.01150 -0.00702 32 2S 0.03817 0.03554 -0.00056 -0.00047 -0.00043 33 2PX -0.00002 0.00002 -0.00007 0.00012 0.00001 34 2PY -0.00085 -0.00023 0.00000 0.00001 -0.00001 35 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154 19 H 1S 0.00021 -0.00008 -0.00013 0.00024 0.00005 155 2S -0.00072 0.00004 -0.00008 0.00027 0.00052 156 20 H 1S -0.00021 -0.00008 -0.00013 -0.00024 0.00005 157 2S 0.00072 0.00004 -0.00008 -0.00027 0.00052 158 21 H 1S 0.00000 -0.00004 -0.00002 0.00000 0.00002 159 2S 0.00000 -0.00038 -0.00007 0.00000 0.00030 160 22 O 1S -0.00005 0.00000 -0.00006 0.00007 0.00007 161 2S -0.00030 -0.00001 -0.00027 0.00030 0.00032 162 2PX 0.00003 -0.00003 -0.00004 0.00004 0.00003 163 2PY 0.00001 0.00001 -0.00001 -0.00001 0.00001 164 2PZ -0.00003 -0.00002 0.00003 -0.00003 0.00002 165 3S 0.00243 -0.00018 0.00146 -0.00188 -0.00179 166 3PX 0.00125 -0.00022 0.00048 -0.00065 -0.00037 167 3PY 0.00039 0.00003 0.00016 -0.00004 -0.00041 168 3PZ 0.00003 0.00021 -0.00025 0.00028 -0.00022 169 4XX 0.00003 -0.00003 -0.00012 0.00011 0.00017 170 4YY -0.00010 -0.00006 -0.00018 0.00021 0.00014 171 4ZZ -0.00018 0.00002 -0.00018 0.00019 0.00022 172 4XY 0.00010 -0.00003 0.00004 -0.00003 -0.00004 173 4XZ -0.00003 0.00004 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-0.010652 0.000015 0.004510 0.000201 0.000022 12 H -0.001201 -0.000145 -0.000360 -0.036973 0.005517 0.000073 13 H 0.587262 0.004162 -0.000480 -0.009894 0.002526 0.000190 14 H 0.004162 0.591210 0.000015 0.000201 0.004510 0.000022 15 C -0.000480 0.000015 4.641960 -0.057771 -0.057771 0.352789 16 C -0.009894 0.000201 -0.057771 4.895963 0.330847 0.002012 17 C 0.002526 0.004510 -0.057771 0.330847 4.895962 0.002012 18 H 0.000190 0.000022 0.352789 0.002012 0.002012 0.701781 19 H 0.000255 0.000008 0.005694 0.375349 -0.036497 -0.000608 20 H -0.000040 -0.000159 0.005694 -0.036497 0.375349 -0.000608 21 H 0.000119 -0.000002 0.373222 0.002830 0.002830 -0.073481 22 O 0.009462 -0.000019 0.264208 0.227049 -0.032038 -0.053405 23 O -0.000389 0.000158 0.264208 -0.032038 0.227049 -0.053405 19 20 21 22 23 1 C 0.002431 0.001584 0.000015 0.002474 0.000846 2 C 0.001584 0.002431 0.000015 0.000846 0.002474 3 C 0.003266 -0.063393 -0.000426 -0.001098 -0.045176 4 C 0.000110 0.006121 0.000148 0.000883 -0.001633 5 C 0.006121 0.000110 0.000148 -0.001633 0.000883 6 C -0.063393 0.003266 -0.000426 -0.045176 -0.001098 7 H 0.000333 0.000010 0.000000 -0.000051 0.000003 8 H 0.000010 0.000333 0.000000 0.000003 -0.000051 9 H -0.000168 -0.004994 -0.000002 -0.000074 0.000839 10 H -0.000040 0.000255 0.000119 -0.000389 0.009462 11 H -0.000159 0.000008 -0.000002 0.000158 -0.000019 12 H -0.004994 -0.000168 -0.000002 0.000839 -0.000074 13 H 0.000255 -0.000040 0.000119 0.009462 -0.000389 14 H 0.000008 -0.000159 -0.000002 -0.000019 0.000158 15 C 0.005694 0.005694 0.373222 0.264208 0.264208 16 C 0.375349 -0.036497 0.002830 0.227049 -0.032038 17 C -0.036497 0.375349 0.002830 -0.032038 0.227049 18 H -0.000608 -0.000608 -0.073481 -0.053405 -0.053405 19 H 0.615009 -0.006017 0.000248 -0.042461 0.002697 20 H -0.006017 0.615008 0.000248 0.002697 -0.042461 21 H 0.000248 0.000248 0.617886 -0.033600 -0.033600 22 O -0.042461 0.002697 -0.033600 8.257475 -0.048509 23 O 0.002697 -0.042461 -0.033600 -0.048509 8.257475 Mulliken charges: 1 1 C -0.118214 2 C -0.118214 3 C -0.148797 4 C -0.280859 5 C -0.280859 6 C -0.148797 7 H 0.130735 8 H 0.130735 9 H 0.129801 10 H 0.150711 11 H 0.141596 12 H 0.129801 13 H 0.150712 14 H 0.141596 15 C 0.206315 16 C 0.126688 17 C 0.126688 18 H 0.119481 19 H 0.141226 20 H 0.141226 21 H 0.143711 22 O -0.507640 23 O -0.507640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C 0.012520 3 C -0.018996 4 C 0.011448 5 C 0.011448 6 C -0.018996 15 C 0.469507 16 C 0.267914 17 C 0.267914 22 O -0.507640 23 O -0.507640 APT charges: 1 1 C -0.029107 2 C -0.029107 3 C 0.045597 4 C 0.072401 5 C 0.072401 6 C 0.045597 7 H 0.006839 8 H 0.006839 9 H -0.046242 10 H -0.023016 11 H -0.039032 12 H -0.046242 13 H -0.023016 14 H -0.039032 15 C 0.841401 16 C 0.439903 17 C 0.439903 18 H -0.105720 19 H -0.066550 20 H -0.066550 21 H -0.075981 22 O -0.690645 23 O -0.690645 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022268 2 C -0.022268 3 C -0.000645 4 C 0.010354 5 C 0.010354 6 C -0.000645 15 C 0.659699 16 C 0.373353 17 C 0.373354 22 O -0.690645 23 O -0.690645 Electronic spatial extent (au): = 1323.8369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2499 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0000 XZ= -2.2499 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0228 YYY= 0.0000 ZZZ= -2.8512 XYY= 8.7966 XXY= 0.0000 XXZ= 1.5951 XZZ= -5.9706 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6978 YYYY= -446.1378 ZZZZ= -383.2128 XXXY= 0.0000 XXXZ= -18.3469 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7474 ZZZY= 0.0000 XXYY= -234.1630 XXZZ= -209.6012 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= -4.0967 ZZXY= 0.0000 N-N= 6.768649256126D+02 E-N=-2.518922065537D+03 KE= 4.960157347227D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276276 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272902 13 O -0.991855 2.736009 14 O -0.862673 1.369832 15 O -0.752367 1.586281 16 O -0.749561 1.504885 17 O -0.741182 1.507966 18 O -0.641570 1.710404 19 O -0.618470 1.581055 20 O -0.592237 1.505138 21 O -0.587799 1.480915 22 O -0.527941 1.019403 23 O -0.509546 1.090732 24 O -0.497701 1.537375 25 O -0.485261 1.473045 26 O -0.448349 1.147939 27 O -0.437962 1.530533 28 O -0.433314 1.390923 29 O -0.405296 1.380799 30 O -0.405045 1.341058 31 O -0.394954 1.177188 32 O -0.386049 1.201117 33 O -0.376009 1.489381 34 O -0.351925 1.595999 35 O -0.335970 2.232265 36 O -0.323676 1.652765 37 O -0.307107 1.458562 38 O -0.299961 1.564031 39 O -0.262196 2.081986 40 O -0.261261 1.597135 41 O -0.237735 1.751468 42 V 0.012001 1.420131 43 V 0.081308 0.928635 44 V 0.101525 1.057252 45 V 0.109084 0.991360 46 V 0.130885 1.874992 47 V 0.135916 1.155920 48 V 0.140622 1.546435 49 V 0.144994 1.066034 50 V 0.154699 1.194919 51 V 0.171914 1.351366 52 V 0.173280 1.563178 53 V 0.176102 1.276555 54 V 0.202035 1.723156 55 V 0.205303 1.205816 56 V 0.210666 1.601287 57 V 0.220243 1.666717 58 V 0.223652 1.690867 59 V 0.227627 1.186317 60 V 0.239906 1.564307 61 V 0.246745 1.897547 62 V 0.255221 1.660896 63 V 0.280589 1.671457 64 V 0.317095 2.495828 65 V 0.345307 1.893874 66 V 0.398420 2.188085 67 V 0.422390 2.115022 68 V 0.487672 1.683423 69 V 0.500291 1.874987 70 V 0.516242 1.797107 71 V 0.538631 1.935800 72 V 0.552039 2.649887 73 V 0.555047 2.022787 74 V 0.564200 2.301577 75 V 0.595792 2.315344 76 V 0.595977 2.435883 77 V 0.611270 2.342558 78 V 0.622505 2.207560 79 V 0.635244 2.521466 80 V 0.640668 2.283227 81 V 0.667164 2.358617 82 V 0.675206 2.460651 83 V 0.678649 2.701694 84 V 0.710876 2.371462 85 V 0.711421 2.257603 86 V 0.768238 2.206853 87 V 0.784683 2.153922 88 V 0.807885 2.693042 89 V 0.810953 2.249213 90 V 0.825025 2.395186 91 V 0.831578 2.609369 92 V 0.845348 2.784461 93 V 0.848274 2.792951 94 V 0.852546 2.492529 95 V 0.864612 2.688591 96 V 0.867537 2.607173 97 V 0.880279 2.586383 98 V 0.899000 2.533280 99 V 0.916035 2.689562 100 V 0.920731 2.403183 101 V 0.933709 2.518219 102 V 0.940891 2.862105 103 V 0.948589 2.797676 104 V 0.963654 2.540163 105 V 1.026822 2.599970 106 V 1.032056 2.802272 107 V 1.087934 2.312708 108 V 1.106550 2.872549 109 V 1.112243 3.112498 110 V 1.160050 2.386139 111 V 1.174789 2.557216 112 V 1.198245 2.562496 113 V 1.213517 2.288457 114 V 1.256046 2.482528 115 V 1.304689 2.609026 116 V 1.330205 2.550720 117 V 1.373058 2.938928 118 V 1.392207 2.868371 119 V 1.485234 2.626408 120 V 1.488909 2.678651 121 V 1.532442 2.725631 122 V 1.583314 2.743487 123 V 1.608997 2.758681 124 V 1.626634 2.900383 125 V 1.638738 2.834856 126 V 1.671435 2.897493 127 V 1.699201 2.985527 128 V 1.712286 3.009313 129 V 1.743287 2.988667 130 V 1.766138 3.038804 131 V 1.771459 3.106095 132 V 1.781175 3.047475 133 V 1.835457 3.347823 134 V 1.837235 3.057169 135 V 1.871272 3.326248 136 V 1.905989 3.274545 137 V 1.925465 3.387346 138 V 1.932741 3.290482 139 V 1.997072 3.524975 140 V 2.011353 3.877170 141 V 2.014799 3.693324 142 V 2.021784 3.390628 143 V 2.051474 3.637613 144 V 2.056797 3.502484 145 V 2.072631 3.515845 146 V 2.096436 3.527796 147 V 2.124975 3.542161 148 V 2.129598 3.629532 149 V 2.187379 3.452639 150 V 2.210558 3.741691 151 V 2.216161 3.874041 152 V 2.244083 3.805926 153 V 2.263053 3.674972 154 V 2.310617 3.759562 155 V 2.366546 3.767897 156 V 2.373209 3.814505 157 V 2.391229 3.785355 158 V 2.412332 3.733804 159 V 2.441142 4.009336 160 V 2.463027 3.895642 161 V 2.468382 3.929052 162 V 2.488338 3.944725 163 V 2.544565 3.988162 164 V 2.572865 4.036115 165 V 2.623856 4.313201 166 V 2.669987 4.162913 167 V 2.676456 4.200246 168 V 2.695471 4.183639 169 V 2.706655 4.236209 170 V 2.726970 4.238459 171 V 2.777135 4.474580 172 V 2.821739 4.340474 173 V 2.825682 4.374270 174 V 2.868957 4.647961 175 V 2.898675 4.626142 176 V 2.926773 4.663690 177 V 2.990721 4.591561 178 V 3.155952 5.126536 179 V 4.018663 10.853944 180 V 4.174555 10.154310 181 V 4.213957 10.609868 182 V 4.268067 10.215061 183 V 4.274132 10.388643 184 V 4.414558 10.638122 185 V 4.428030 10.558972 186 V 4.560061 10.554819 187 V 4.564672 10.637061 188 V 4.712798 11.132476 189 V 5.031562 12.107937 Total kinetic energy from orbitals= 4.960157347227D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.747 0.000 114.203 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 --- -9.1034 -1.7162 -0.0009 -0.0005 -0.0001 6.7529 Low frequencies --- 109.2980 159.6001 236.6384 Diagonal vibrational polarizability: 12.0956404 3.4686563 9.7947012 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 -- 109.2962 159.5981 236.6377 Red. masses -- 5.2673 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8245 4.4607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 3 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 5 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 6 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 7 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 8 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 9 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 10 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 11 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 12 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 14 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 15 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 16 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 17 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 18 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 19 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 20 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 21 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 22 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 23 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 4 5 6 A A A Frequencies -- 250.3958 349.9550 366.8600 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3644 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 2 6 -0.01 0.03 -0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 3 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 4 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 5 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 6 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 7 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 8 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 9 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 10 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 11 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 12 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 13 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 14 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 15 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 16 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 17 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 18 1 0.00 0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 19 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 20 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 21 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 22 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 23 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 7 8 9 A A A Frequencies -- 397.2792 489.1141 584.4429 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9174 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 2 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 3 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 4 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 5 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 6 6 0.10 -0.04 0.10 0.17 0.02 0.00 -0.19 0.09 0.02 7 1 0.26 0.01 0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 8 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 9 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 0.09 0.10 0.12 10 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 11 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 12 1 0.02 -0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 13 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 14 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 15 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 16 6 0.09 0.09 0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 17 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 0.09 0.03 0.00 18 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 19 1 0.18 0.07 0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 20 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 21 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 22 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 23 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 10 11 12 A A A Frequencies -- 621.1106 638.8545 717.0283 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0470 37.2623 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 2 6 -0.16 -0.06 -0.14 -0.14 0.01 0.07 0.04 0.00 0.12 3 6 -0.02 -0.03 0.13 0.03 0.30 -0.01 0.02 0.03 0.02 4 6 -0.01 0.11 0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 5 6 0.01 0.11 -0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 6 6 0.02 -0.03 -0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 7 1 0.31 0.02 0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 8 1 -0.31 0.02 -0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 9 1 -0.02 -0.03 -0.05 0.10 0.29 -0.04 0.03 0.03 0.03 10 1 -0.07 0.04 0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 11 1 0.07 0.09 -0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 12 1 0.02 -0.03 0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 13 1 0.07 0.04 -0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 14 1 -0.07 0.09 0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 15 6 0.00 0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 16 6 -0.05 -0.05 -0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 17 6 0.05 -0.05 0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 18 1 0.00 0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 19 1 -0.20 0.07 -0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 20 1 0.20 0.07 0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 21 1 0.00 0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 22 8 -0.04 -0.02 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 23 8 0.04 -0.02 -0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 744.0006 793.4588 797.3711 Red. masses -- 9.8955 5.1448 3.9113 Frc consts -- 3.2273 1.9084 1.4652 IR Inten -- 0.2186 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 2 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 3 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 4 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 5 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 6 6 -0.04 0.04 -0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 7 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 8 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 9 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 0.20 0.20 -0.04 10 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 11 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 12 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 13 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 14 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 15 6 -0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 16 6 0.12 0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 17 6 0.12 -0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 18 1 -0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 0.05 19 1 0.03 0.05 0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 20 1 0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 21 1 -0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 22 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 23 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 16 17 18 A A A Frequencies -- 832.7658 835.2466 870.3144 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4250 4.5307 7.1577 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 2 6 0.06 0.01 -0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 3 6 -0.02 0.05 -0.02 0.00 0.11 -0.03 -0.04 0.02 -0.10 4 6 -0.10 0.05 0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 5 6 -0.10 -0.05 0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 6 6 -0.02 -0.05 -0.02 0.00 0.11 0.03 -0.04 -0.02 -0.10 7 1 0.07 -0.01 -0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 8 1 0.07 0.01 -0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 9 1 0.00 0.05 -0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 10 1 0.19 0.34 0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 11 1 0.23 0.28 -0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 12 1 0.00 -0.05 -0.07 0.03 0.11 0.13 -0.19 -0.02 -0.38 13 1 0.19 -0.34 0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 14 1 0.23 -0.28 -0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 16 6 0.02 0.00 0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 17 6 0.02 0.00 0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 19 1 -0.01 0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 20 1 -0.01 -0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 21 1 0.00 0.00 -0.01 0.00 -0.10 0.00 0.02 0.00 0.00 22 8 -0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 23 8 -0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 19 20 21 A A A Frequencies -- 952.4182 962.5323 964.1261 Red. masses -- 2.2593 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9614 0.2372 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 -0.09 0.00 -0.07 2 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 0.09 0.00 0.07 3 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 4 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 5 6 0.05 -0.01 0.02 0.01 0.08 -0.01 0.04 0.01 0.02 6 6 0.08 0.04 0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 7 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 8 1 0.35 -0.22 0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 9 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 -0.10 0.00 0.05 10 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 11 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 -0.05 0.02 0.15 12 1 0.25 0.05 0.02 -0.41 -0.12 0.24 0.10 0.00 -0.05 13 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 14 1 0.04 0.00 -0.17 -0.09 0.07 0.04 0.05 0.02 -0.15 15 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 16 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.02 17 6 -0.01 0.00 0.12 -0.02 0.01 0.01 0.02 0.01 0.02 18 1 0.00 0.08 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 19 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 20 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 21 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 8 0.01 -0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 23 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.5896 999.4885 1025.1721 Red. masses -- 2.7318 4.8963 4.5445 Frc consts -- 1.5698 2.8819 2.8140 IR Inten -- 37.0450 16.5831 10.8207 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.11 0.02 0.01 0.02 0.09 -0.09 -0.05 2 6 -0.06 -0.02 0.11 0.02 -0.01 0.02 -0.09 -0.09 0.05 3 6 0.05 0.08 -0.05 0.03 -0.01 -0.01 -0.04 0.25 -0.01 4 6 0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 5 6 -0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 6 6 -0.05 0.08 0.05 0.03 0.01 -0.01 0.04 0.25 0.01 7 1 0.29 0.11 0.16 -0.04 -0.04 -0.02 0.07 -0.13 -0.05 8 1 -0.29 0.11 -0.16 -0.04 0.04 -0.02 -0.07 -0.13 0.05 9 1 0.20 0.08 -0.12 0.29 -0.01 0.03 -0.11 0.25 -0.13 10 1 -0.04 -0.06 -0.21 0.01 0.07 -0.01 0.02 -0.13 -0.04 11 1 0.08 -0.07 -0.23 0.00 0.06 0.03 0.01 -0.10 0.08 12 1 -0.20 0.08 0.12 0.29 0.01 0.03 0.11 0.25 0.13 13 1 0.04 -0.06 0.21 0.01 -0.07 -0.01 -0.02 -0.13 0.04 14 1 -0.08 -0.07 0.23 0.00 -0.06 0.03 -0.01 -0.10 -0.08 15 6 0.00 0.21 0.00 0.25 0.00 -0.21 0.00 -0.14 0.00 16 6 0.09 -0.05 -0.05 -0.25 -0.09 0.12 -0.14 -0.08 -0.11 17 6 -0.09 -0.05 0.05 -0.25 0.09 0.12 0.14 -0.08 0.11 18 1 0.00 0.13 0.00 0.21 0.00 -0.20 0.00 -0.13 0.00 19 1 0.27 -0.01 -0.06 -0.33 -0.06 0.10 -0.30 -0.20 -0.07 20 1 -0.27 -0.01 0.06 -0.33 0.06 0.10 0.30 -0.20 0.07 21 1 0.00 0.30 0.00 0.26 0.00 -0.25 0.00 -0.31 0.00 22 8 0.03 -0.08 -0.02 0.05 0.15 -0.01 0.01 0.09 0.01 23 8 -0.03 -0.08 0.02 0.05 -0.15 -0.01 -0.01 0.09 -0.01 25 26 27 A A A Frequencies -- 1029.8091 1052.1492 1066.6700 Red. masses -- 2.4747 2.1470 3.1894 Frc consts -- 1.5463 1.4003 2.1381 IR Inten -- 8.0642 1.0820 11.8216 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 -0.02 -0.02 2 6 0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 -0.02 0.02 3 6 -0.08 -0.05 0.07 -0.01 0.05 0.16 -0.10 0.00 -0.02 4 6 0.01 0.18 -0.06 0.02 0.02 -0.07 0.12 0.00 0.01 5 6 0.01 -0.18 -0.06 -0.02 0.02 0.07 -0.12 0.00 -0.01 6 6 -0.08 0.05 0.07 0.01 0.05 -0.16 0.10 0.00 0.02 7 1 -0.06 -0.20 0.06 -0.10 -0.18 0.05 -0.09 -0.17 0.10 8 1 -0.06 0.20 0.06 0.10 -0.18 -0.05 0.09 -0.17 -0.10 9 1 -0.04 -0.04 0.00 -0.02 0.06 0.54 -0.35 0.01 -0.01 10 1 -0.03 0.15 -0.10 0.02 0.11 -0.14 -0.07 -0.08 -0.30 11 1 -0.01 -0.36 -0.14 0.01 0.12 0.09 0.12 0.06 -0.33 12 1 -0.04 0.04 0.00 0.02 0.06 -0.54 0.35 0.01 0.01 13 1 -0.03 -0.15 -0.10 -0.02 0.11 0.14 0.07 -0.08 0.30 14 1 -0.01 0.36 -0.14 -0.01 0.12 -0.09 -0.12 0.06 0.33 15 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 16 6 0.05 -0.10 0.01 0.07 -0.05 0.07 0.16 0.05 -0.07 17 6 0.05 0.10 0.01 -0.07 -0.05 -0.07 -0.16 0.05 0.07 18 1 -0.04 0.00 0.01 0.00 0.07 0.00 0.00 0.10 0.00 19 1 0.12 -0.41 0.13 0.09 -0.17 0.12 -0.02 0.05 -0.06 20 1 0.12 0.41 0.13 -0.09 -0.17 -0.12 0.02 0.05 0.06 21 1 0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 0.06 0.00 22 8 -0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 0.05 0.07 23 8 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 0.05 -0.07 28 29 30 A A A Frequencies -- 1092.5909 1117.5009 1138.1702 Red. masses -- 2.8445 2.7901 2.1710 Frc consts -- 2.0007 2.0529 1.6570 IR Inten -- 24.3546 12.6024 130.2791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 -0.01 -0.01 2 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 0.01 -0.01 3 6 0.06 0.03 0.16 0.09 0.01 0.01 -0.02 0.01 0.01 4 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 -0.01 5 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 -0.01 6 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 -0.02 -0.01 0.01 7 1 0.18 0.17 0.05 0.03 0.08 -0.01 -0.13 -0.27 0.08 8 1 0.18 -0.17 0.05 -0.03 0.08 0.01 -0.13 0.27 0.08 9 1 -0.26 0.04 0.24 0.40 0.00 0.04 0.29 0.01 0.15 10 1 0.04 0.34 -0.21 0.07 0.09 0.27 -0.01 -0.06 0.06 11 1 0.02 0.11 0.08 -0.10 -0.12 0.27 -0.02 -0.14 -0.07 12 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 0.29 -0.01 0.15 13 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 -0.01 0.06 0.06 14 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 -0.02 0.14 -0.07 15 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 0.19 16 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 -0.08 -0.04 0.02 17 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 -0.08 0.04 0.02 18 1 0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 0.21 19 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 -0.02 0.27 -0.11 20 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 -0.02 -0.27 -0.11 21 1 -0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 -0.24 22 8 0.04 -0.02 0.00 -0.07 0.04 0.05 0.09 -0.03 -0.09 23 8 0.04 0.02 0.00 0.07 0.04 -0.05 0.09 0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0879 1169.3512 1191.2051 Red. masses -- 1.2974 1.0812 2.0011 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5224 8.3620 111.0061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 2 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 3 6 -0.01 -0.02 -0.03 0.01 0.02 0.02 0.02 0.01 0.02 4 6 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 0.02 -0.03 0.01 -0.02 0.02 0.02 -0.01 0.02 7 1 0.22 0.43 -0.14 -0.16 -0.30 0.08 -0.05 -0.10 0.04 8 1 0.22 -0.43 -0.14 -0.16 0.30 0.08 -0.05 0.10 0.04 9 1 -0.24 -0.02 -0.02 -0.15 0.02 -0.32 0.00 0.01 0.09 10 1 0.01 0.11 -0.08 0.01 -0.01 -0.02 0.00 0.04 -0.04 11 1 0.00 0.05 0.04 -0.01 0.34 0.25 0.01 -0.04 -0.04 12 1 -0.24 0.02 -0.02 -0.15 -0.02 -0.32 0.00 -0.01 0.09 13 1 0.01 -0.11 -0.08 0.01 0.01 -0.02 0.00 -0.04 -0.04 14 1 0.00 -0.05 0.04 -0.01 -0.34 0.25 0.01 0.04 -0.04 15 6 0.02 0.00 0.09 0.01 0.00 0.03 0.21 0.00 0.04 16 6 -0.02 -0.04 0.03 -0.02 0.01 0.00 0.05 0.05 -0.03 17 6 -0.02 0.04 0.03 -0.02 -0.01 0.00 0.05 -0.05 -0.03 18 1 -0.29 0.00 0.12 -0.09 0.00 0.04 -0.49 0.00 0.13 19 1 0.04 -0.23 0.11 0.07 -0.23 0.10 -0.07 0.18 -0.08 20 1 0.04 0.23 0.11 0.07 0.23 0.10 -0.07 -0.18 -0.08 21 1 0.11 0.00 -0.26 0.04 0.00 -0.09 0.36 0.00 -0.62 22 8 0.02 -0.01 -0.04 0.01 -0.01 -0.01 -0.11 0.00 0.02 23 8 0.02 0.01 -0.04 0.01 0.01 -0.01 -0.11 0.00 0.02 34 35 36 A A A Frequencies -- 1208.3863 1219.2500 1268.6859 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3838 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 2 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 3 6 -0.01 0.02 -0.07 0.00 0.00 0.00 0.04 0.01 0.01 4 6 0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 5 6 0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 6 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 7 1 -0.13 -0.21 0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 8 1 -0.13 0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 9 1 -0.20 0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 -0.06 10 1 0.02 0.40 -0.34 0.00 0.00 0.01 0.04 0.40 -0.13 11 1 0.01 0.02 0.05 0.01 -0.01 -0.01 -0.04 -0.39 -0.10 12 1 -0.20 -0.03 0.31 0.00 0.00 0.04 0.34 0.01 0.06 13 1 0.02 -0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 0.13 14 1 0.01 -0.02 0.05 -0.01 -0.01 0.01 0.04 -0.39 0.10 15 6 -0.02 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 16 6 0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 17 6 0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 18 1 0.06 0.00 -0.02 0.00 0.69 0.00 0.00 -0.01 0.00 19 1 -0.06 0.05 -0.02 -0.02 0.07 -0.03 0.05 0.15 -0.03 20 1 -0.06 -0.05 -0.02 0.02 0.07 0.03 -0.05 0.15 0.03 21 1 -0.03 0.00 0.05 0.00 -0.71 0.00 0.00 0.03 0.00 22 8 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1731 1303.4490 1326.1215 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0143 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 0.02 -0.03 0.00 2 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.00 3 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 0.08 0.01 -0.01 4 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 0.01 0.01 0.01 5 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 -0.01 0.01 -0.01 6 6 0.11 -0.02 -0.02 0.02 0.00 0.11 -0.08 0.01 0.01 7 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 0.11 0.13 -0.05 8 1 -0.08 0.14 0.07 -0.04 0.04 0.02 -0.11 0.13 0.05 9 1 -0.27 0.03 0.08 -0.04 0.02 0.53 -0.33 0.02 0.14 10 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 -0.01 -0.23 0.15 11 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 0.21 0.11 12 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 0.33 0.02 -0.14 13 1 0.00 0.10 0.15 0.02 0.27 0.17 0.01 -0.23 -0.15 14 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 0.21 -0.11 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 -0.01 -0.03 0.02 17 6 -0.02 -0.06 0.02 0.05 0.02 0.06 0.01 -0.03 -0.02 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 19 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 0.33 0.26 -0.09 20 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 -0.33 0.26 0.09 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 22 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 23 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 40 41 42 A A A Frequencies -- 1338.2111 1348.1797 1372.8889 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 2 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 3 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 4 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 5 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 6 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 7 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 8 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 9 1 0.34 0.00 0.04 0.14 0.00 0.35 0.47 0.04 0.00 10 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.20 11 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 12 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 0.47 -0.04 0.00 13 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.20 14 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 17 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 18 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 19 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 20 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.19 21 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 22 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 23 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 43 44 45 A A A Frequencies -- 1379.6284 1394.4731 1397.2943 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2747 0.2830 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 0.01 0.01 -0.01 2 6 0.00 0.01 0.00 0.07 -0.03 -0.04 0.01 -0.01 -0.01 3 6 0.02 0.03 0.02 -0.07 0.01 0.06 -0.01 0.00 0.08 4 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 -0.06 0.01 5 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 0.06 0.01 6 6 0.02 -0.03 0.02 0.07 0.01 -0.06 -0.01 0.00 0.08 7 1 0.00 -0.02 0.00 0.10 0.26 -0.05 0.02 0.02 0.00 8 1 0.00 0.02 0.00 -0.10 0.26 0.05 0.02 -0.02 0.00 9 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 -0.08 -0.01 -0.43 10 1 0.01 0.13 -0.10 0.01 0.10 -0.10 -0.01 0.14 -0.19 11 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 0.03 -0.11 -0.15 12 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 -0.08 0.01 -0.43 13 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 -0.01 -0.14 -0.19 14 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 0.03 0.11 -0.15 15 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 0.03 -0.05 0.00 17 6 -0.06 0.02 -0.01 0.06 0.02 0.02 0.03 0.05 0.00 18 1 0.00 0.00 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 19 1 0.57 0.06 -0.04 0.51 -0.13 0.05 -0.42 0.14 -0.09 20 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 -0.42 -0.14 -0.09 21 1 0.02 0.00 -0.03 0.00 -0.20 0.00 -0.02 0.00 0.04 22 8 -0.01 0.02 0.02 -0.02 0.01 0.03 0.01 0.00 -0.01 23 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1410.5435 1458.0951 1523.1320 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2594 1.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.08 0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 -0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 4 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 5 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 6 6 -0.02 -0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.20 -0.42 0.11 0.01 0.02 0.00 0.01 0.01 0.00 8 1 0.20 -0.42 -0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 9 1 -0.05 -0.05 0.01 0.05 0.00 0.00 0.00 0.01 -0.01 10 1 -0.01 -0.16 0.11 0.00 -0.01 0.00 -0.29 -0.27 -0.32 11 1 0.01 -0.16 -0.11 0.00 -0.01 -0.01 -0.32 -0.24 0.28 12 1 0.05 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 0.01 13 1 0.01 -0.16 -0.11 0.00 -0.01 0.00 0.29 -0.27 0.32 14 1 -0.01 -0.16 0.11 0.00 -0.01 0.01 0.32 -0.24 -0.28 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.05 0.04 -0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 17 6 0.05 0.04 0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 19 1 0.35 -0.20 0.07 0.18 0.08 -0.03 -0.01 0.00 0.00 20 1 -0.35 -0.20 -0.07 -0.18 0.08 0.03 0.01 0.00 0.00 21 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9173 1590.5922 1688.6068 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4807 4.9322 1.0688 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 0.05 0.46 -0.02 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 -0.01 0.01 5 6 0.00 0.04 -0.05 0.00 -0.01 0.01 0.00 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 9 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 0.13 10 1 0.29 0.26 0.31 -0.05 -0.05 -0.04 -0.04 -0.01 -0.06 11 1 -0.32 -0.24 0.27 0.05 0.03 -0.04 0.04 0.00 -0.05 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 13 1 0.29 -0.26 0.31 -0.05 0.05 -0.04 -0.04 0.01 -0.06 14 1 -0.32 0.24 0.27 0.05 -0.03 -0.04 0.04 0.00 -0.05 15 6 -0.01 0.00 0.01 -0.07 0.00 0.05 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 17 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 18 1 0.11 0.00 -0.02 0.70 0.00 -0.07 0.00 0.00 0.00 19 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.03 0.00 20 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 0.03 0.00 21 1 0.02 0.00 -0.11 0.13 0.00 -0.67 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.4002 3066.3934 3068.2495 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8227 16.5046 90.0621 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 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 10 1 0.01 0.00 -0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.40 -0.17 0.26 0.02 -0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 13 1 0.01 0.00 -0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 0.02 0.01 0.01 15 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 0.17 19 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 -0.04 -0.10 20 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 0.04 -0.10 21 1 -0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 0.24 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4912 3076.0751 3087.0924 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7476 33.7027 75.0336 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 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 5 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 10 1 0.06 -0.02 -0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 11 1 0.06 -0.03 0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 12 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 13 1 -0.06 -0.02 0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 14 1 -0.06 -0.03 -0.04 0.38 0.16 0.24 0.09 0.04 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 1 -0.01 0.26 0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 20 1 0.01 0.26 -0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 21 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.8754 3099.6186 3100.3878 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2335 0.1986 5.4750 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 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 5 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 8 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 9 1 0.02 0.68 -0.01 0.00 0.03 0.00 0.02 0.61 -0.01 10 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 -0.11 0.04 0.05 11 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 0.09 -0.04 0.06 12 1 -0.02 0.68 0.01 0.00 0.03 0.00 0.02 -0.61 -0.01 13 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 -0.11 -0.04 0.05 14 1 0.05 0.02 0.03 0.37 0.17 0.26 0.09 0.04 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 -0.12 -0.29 20 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 0.12 -0.29 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0323 3183.2191 3205.5097 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4640 8.3749 31.6062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 2 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 8 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 9 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 0.17 0.26 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 20 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 21 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.207481528.166681667.70191 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18098 1.08217 Zero-point vibrational energy 525833.9 (Joules/Mol) 125.67732 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.25 229.63 340.47 360.26 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.83 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.28 1984.98 2006.33 2010.39 2029.45 2097.87 2191.44 2217.03 2288.50 2429.53 4291.00 4411.85 4414.52 4422.06 4425.78 4441.63 4454.27 4459.65 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848671D-77 -77.071260 -177.463136 Total V=0 0.112394D+16 15.050744 34.655619 Vib (Bot) 0.212678D-90 -90.672277 -208.780634 Vib (Bot) 1 0.187420D+01 0.272815 0.628179 Vib (Bot) 2 0.126687D+01 0.102733 0.236552 Vib (Bot) 3 0.829874D+00 -0.080988 -0.186481 Vib (Bot) 4 0.779307D+00 -0.108292 -0.249351 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640128 Vib (Bot) 6 0.497324D+00 -0.303361 -0.698514 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799543 Vib (Bot) 8 0.339254D+00 -0.469474 -1.081005 Vib (Bot) 9 0.259570D+00 -0.585746 -1.348731 Vib (V=0) 0.281661D+02 1.449727 3.338120 Vib (V=0) 1 0.243974D+01 0.387344 0.891893 Vib (V=0) 2 0.186197D+01 0.269973 0.621636 Vib (V=0) 3 0.146886D+01 0.166981 0.384487 Vib (V=0) 4 0.142592D+01 0.154094 0.354814 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120522D+01 0.081065 0.186660 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201728 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069617 -0.000046195 0.000038242 2 6 -0.000069624 0.000046200 0.000038242 3 6 0.000071561 -0.000032963 -0.000026975 4 6 0.000002719 -0.000059584 0.000021926 5 6 0.000002731 0.000059584 0.000021896 6 6 0.000071556 0.000032976 -0.000026955 7 1 -0.000000671 -0.000008616 -0.000004478 8 1 -0.000000669 0.000008615 -0.000004475 9 1 -0.000000223 -0.000013129 0.000003838 10 1 0.000042936 0.000008709 -0.000009780 11 1 -0.000010235 -0.000010812 0.000020251 12 1 -0.000000224 0.000013129 0.000003832 13 1 0.000042934 -0.000008712 -0.000009768 14 1 -0.000010233 0.000010808 0.000020246 15 6 -0.000225216 -0.000000055 0.000206689 16 6 -0.000053384 -0.000088782 -0.000018952 17 6 -0.000053388 0.000088768 -0.000018981 18 1 0.000059442 0.000000012 -0.000115485 19 1 -0.000019474 0.000013476 0.000027601 20 1 -0.000019483 -0.000013492 0.000027591 21 1 0.000093661 -0.000000010 -0.000026182 22 8 0.000072429 -0.000089186 -0.000084183 23 8 0.000072474 0.000089258 -0.000084142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225216 RMS 0.000057719 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109155 RMS 0.000024742 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 --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11117 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26824 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 72.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053474 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R2 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R7 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R10 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R11 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R12 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R15 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R16 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R17 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R18 2.07300 -0.00009 0.00000 -0.00037 -0.00037 2.07262 R19 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R20 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R21 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R22 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R23 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R24 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R25 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A3 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A4 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A5 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A6 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A7 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A8 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A9 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A12 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A13 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A14 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A15 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A16 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A17 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A18 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A21 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A22 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A23 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A24 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A25 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A26 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A27 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A28 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A29 1.89965 0.00004 0.00000 0.00029 0.00029 1.89995 A30 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A31 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 A32 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A33 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A34 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A35 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A36 1.89053 0.00000 0.00000 -0.00026 -0.00026 1.89027 A37 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A38 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A39 1.98785 0.00001 0.00000 0.00041 0.00041 1.98825 A40 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A41 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A42 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A43 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A44 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A45 1.98785 0.00001 0.00000 0.00041 0.00041 1.98825 A46 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A47 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A48 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A49 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A50 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D3 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D6 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D7 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D8 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D9 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D10 -2.12767 0.00002 0.00000 0.00042 0.00042 -2.12724 D11 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D12 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D13 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D14 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D15 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 D16 2.12767 -0.00002 0.00000 -0.00042 -0.00042 2.12724 D17 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D18 -3.08730 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D19 1.16424 0.00000 0.00000 0.00013 0.00013 1.16438 D20 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D21 1.03275 0.00000 0.00000 -0.00018 -0.00018 1.03256 D22 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D23 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D24 -1.07838 -0.00001 0.00000 -0.00023 -0.00023 -1.07862 D25 -3.11003 0.00001 0.00000 0.00015 0.00015 -3.10988 D26 0.97520 0.00000 0.00000 0.00015 0.00015 0.97534 D27 -1.17198 0.00001 0.00000 0.00030 0.00030 -1.17167 D28 3.01929 0.00002 0.00000 0.00030 0.00030 3.01958 D29 -1.05299 0.00001 0.00000 0.00009 0.00009 -1.05290 D30 3.08303 0.00001 0.00000 0.00024 0.00024 3.08327 D31 0.99111 0.00002 0.00000 0.00024 0.00024 0.99134 D32 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D33 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D34 -1.12870 0.00001 0.00000 0.00024 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.00008418,-0.00007247,-0.00008926,0.00008414|||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 49 minutes 9.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 01 20:38:25 2018.