Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5896. 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 12-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2 \Exo\hnt14_PRODUCTEXOB3LYPXXY.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 -2.29466 -0.00002 0.33611 C -0.41759 -0.77868 -0.85077 C -0.4176 0.77879 -0.85067 H -2.11952 -0.00004 1.42123 H -0.45573 -1.2309 -1.86027 H -0.45566 1.23114 -1.86012 H -3.34954 -0.00004 0.02602 O -1.67515 1.15778 -0.25126 O -1.67508 -1.15778 -0.25127 C 2.02136 -0.67094 -0.65896 C 0.79304 -1.30237 -0.02963 C 0.793 1.30238 -0.02941 C 2.02134 0.67109 -0.65887 H 2.80174 -1.30821 -1.04284 H 2.8017 1.30845 -1.04263 C 0.69332 -0.77219 1.42421 H -0.22552 -1.16693 1.89377 H 1.53984 -1.15943 2.01698 C 0.69331 0.77197 1.42434 H -0.22552 1.16662 1.89398 H 1.53984 1.15912 2.01715 H 0.81852 2.40917 -0.04039 H 0.8186 -2.40915 -0.0408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0992 estimate D2E/DX2 ! ! R2 R(1,7) 1.0995 estimate D2E/DX2 ! ! R3 R(1,8) 1.4385 estimate D2E/DX2 ! ! R4 R(1,9) 1.4385 estimate D2E/DX2 ! ! R5 R(2,3) 1.5575 estimate D2E/DX2 ! ! R6 R(2,5) 1.1068 estimate D2E/DX2 ! ! R7 R(2,9) 1.4437 estimate D2E/DX2 ! ! R8 R(2,11) 1.5538 estimate D2E/DX2 ! ! R9 R(3,6) 1.1068 estimate D2E/DX2 ! ! R10 R(3,8) 1.4437 estimate D2E/DX2 ! ! R11 R(3,12) 1.5538 estimate D2E/DX2 ! ! R12 R(10,11) 1.5177 estimate D2E/DX2 ! ! R13 R(10,13) 1.342 estimate D2E/DX2 ! ! R14 R(10,14) 1.0782 estimate D2E/DX2 ! ! R15 R(11,16) 1.5507 estimate D2E/DX2 ! ! R16 R(11,23) 1.1071 estimate D2E/DX2 ! ! R17 R(12,13) 1.5177 estimate D2E/DX2 ! ! R18 R(12,19) 1.5507 estimate D2E/DX2 ! ! R19 R(12,22) 1.1071 estimate D2E/DX2 ! ! R20 R(13,15) 1.0782 estimate D2E/DX2 ! ! R21 R(16,17) 1.1048 estimate D2E/DX2 ! ! R22 R(16,18) 1.1036 estimate D2E/DX2 ! ! R23 R(16,19) 1.5442 estimate D2E/DX2 ! ! R24 R(19,20) 1.1048 estimate D2E/DX2 ! ! R25 R(19,21) 1.1036 estimate D2E/DX2 ! ! A1 A(4,1,7) 115.5491 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.5423 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.54 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.34 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.3406 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.1916 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.1187 estimate D2E/DX2 ! ! A8 A(3,2,9) 105.2215 estimate D2E/DX2 ! ! A9 A(3,2,11) 109.6952 estimate D2E/DX2 ! ! A10 A(5,2,9) 103.9714 estimate D2E/DX2 ! ! A11 A(5,2,11) 111.7871 estimate D2E/DX2 ! ! A12 A(9,2,11) 111.7587 estimate D2E/DX2 ! ! A13 A(2,3,6) 114.1191 estimate D2E/DX2 ! ! A14 A(2,3,8) 105.2208 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.6951 estimate D2E/DX2 ! ! A16 A(6,3,8) 103.9704 estimate D2E/DX2 ! ! A17 A(6,3,12) 111.7851 estimate D2E/DX2 ! ! A18 A(8,3,12) 111.7623 estimate D2E/DX2 ! ! A19 A(1,8,3) 109.4732 estimate D2E/DX2 ! ! A20 A(1,9,2) 109.4729 estimate D2E/DX2 ! ! A21 A(11,10,13) 114.5813 estimate D2E/DX2 ! ! A22 A(11,10,14) 119.1768 estimate D2E/DX2 ! ! A23 A(13,10,14) 126.2354 estimate D2E/DX2 ! ! A24 A(2,11,10) 105.7374 estimate D2E/DX2 ! ! A25 A(2,11,16) 109.2769 estimate D2E/DX2 ! ! A26 A(2,11,23) 110.4627 estimate D2E/DX2 ! ! A27 A(10,11,16) 107.3711 estimate D2E/DX2 ! ! A28 A(10,11,23) 113.1429 estimate D2E/DX2 ! ! A29 A(16,11,23) 110.6545 estimate D2E/DX2 ! ! A30 A(3,12,13) 105.7357 estimate D2E/DX2 ! ! A31 A(3,12,19) 109.2786 estimate D2E/DX2 ! ! A32 A(3,12,22) 110.4625 estimate D2E/DX2 ! ! A33 A(13,12,19) 107.3711 estimate D2E/DX2 ! ! A34 A(13,12,22) 113.1437 estimate D2E/DX2 ! ! A35 A(19,12,22) 110.6538 estimate D2E/DX2 ! ! A36 A(10,13,12) 114.5811 estimate D2E/DX2 ! ! A37 A(10,13,15) 126.2354 estimate D2E/DX2 ! ! A38 A(12,13,15) 119.177 estimate D2E/DX2 ! ! A39 A(11,16,17) 109.2564 estimate D2E/DX2 ! ! A40 A(11,16,18) 109.5287 estimate D2E/DX2 ! ! A41 A(11,16,19) 109.9969 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.5162 estimate D2E/DX2 ! ! A43 A(17,16,19) 110.9321 estimate D2E/DX2 ! ! A44 A(18,16,19) 110.5392 estimate D2E/DX2 ! ! A45 A(12,19,16) 109.9971 estimate D2E/DX2 ! ! A46 A(12,19,20) 109.2565 estimate D2E/DX2 ! ! A47 A(12,19,21) 109.5286 estimate D2E/DX2 ! ! A48 A(16,19,20) 110.932 estimate D2E/DX2 ! ! A49 A(16,19,21) 110.5394 estimate D2E/DX2 ! ! A50 A(20,19,21) 106.5158 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 100.3465 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -133.4779 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -18.4255 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -100.3524 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 133.4731 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 18.4211 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0048 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 113.3202 estimate D2E/DX2 ! ! D9 D(5,2,3,12) -126.3149 estimate D2E/DX2 ! ! D10 D(9,2,3,6) -113.3312 estimate D2E/DX2 ! ! D11 D(9,2,3,8) -0.0062 estimate D2E/DX2 ! ! D12 D(9,2,3,12) 120.3586 estimate D2E/DX2 ! ! D13 D(11,2,3,6) 126.3078 estimate D2E/DX2 ! ! D14 D(11,2,3,8) -120.3671 estimate D2E/DX2 ! ! D15 D(11,2,3,12) -0.0023 estimate D2E/DX2 ! ! D16 D(3,2,9,1) -11.2033 estimate D2E/DX2 ! ! D17 D(5,2,9,1) -131.4744 estimate D2E/DX2 ! ! D18 D(11,2,9,1) 107.7873 estimate D2E/DX2 ! ! D19 D(3,2,11,10) -55.9494 estimate D2E/DX2 ! ! D20 D(3,2,11,16) 59.3384 estimate D2E/DX2 ! ! D21 D(3,2,11,23) -178.6998 estimate D2E/DX2 ! ! D22 D(5,2,11,10) 71.6753 estimate D2E/DX2 ! ! D23 D(5,2,11,16) -173.037 estimate D2E/DX2 ! ! D24 D(5,2,11,23) -51.0752 estimate D2E/DX2 ! ! D25 D(9,2,11,10) -172.2531 estimate D2E/DX2 ! ! D26 D(9,2,11,16) -56.9654 estimate D2E/DX2 ! ! D27 D(9,2,11,23) 64.9964 estimate D2E/DX2 ! ! D28 D(2,3,8,1) 11.2136 estimate D2E/DX2 ! ! D29 D(6,3,8,1) 131.4844 estimate D2E/DX2 ! ! D30 D(12,3,8,1) -107.7784 estimate D2E/DX2 ! ! D31 D(2,3,12,13) 55.953 estimate D2E/DX2 ! ! D32 D(2,3,12,19) -59.3347 estimate D2E/DX2 ! ! D33 D(2,3,12,22) 178.7033 estimate D2E/DX2 ! ! D34 D(6,3,12,13) -71.6705 estimate D2E/DX2 ! ! D35 D(6,3,12,19) 173.0417 estimate D2E/DX2 ! ! D36 D(6,3,12,22) 51.0798 estimate D2E/DX2 ! ! D37 D(8,3,12,13) 172.2581 estimate D2E/DX2 ! ! D38 D(8,3,12,19) 56.9703 estimate D2E/DX2 ! ! D39 D(8,3,12,22) -64.9917 estimate D2E/DX2 ! ! D40 D(13,10,11,2) 59.0729 estimate D2E/DX2 ! ! D41 D(13,10,11,16) -57.5127 estimate D2E/DX2 ! ! D42 D(13,10,11,23) -179.9001 estimate D2E/DX2 ! ! D43 D(14,10,11,2) -121.7947 estimate D2E/DX2 ! ! D44 D(14,10,11,16) 121.6198 estimate D2E/DX2 ! ! D45 D(14,10,11,23) -0.7677 estimate D2E/DX2 ! ! D46 D(11,10,13,12) 0.0012 estimate D2E/DX2 ! ! D47 D(11,10,13,15) 179.0597 estimate D2E/DX2 ! ! D48 D(14,10,13,12) -179.0597 estimate D2E/DX2 ! ! D49 D(14,10,13,15) -0.0012 estimate D2E/DX2 ! ! D50 D(2,11,16,17) 62.4727 estimate D2E/DX2 ! ! D51 D(2,11,16,18) 178.7949 estimate D2E/DX2 ! ! D52 D(2,11,16,19) -59.5221 estimate D2E/DX2 ! ! D53 D(10,11,16,17) 176.7075 estimate D2E/DX2 ! ! D54 D(10,11,16,18) -66.9702 estimate D2E/DX2 ! ! D55 D(10,11,16,19) 54.7127 estimate D2E/DX2 ! ! D56 D(23,11,16,17) -59.3735 estimate D2E/DX2 ! ! D57 D(23,11,16,18) 56.9487 estimate D2E/DX2 ! ! D58 D(23,11,16,19) 178.6317 estimate D2E/DX2 ! ! D59 D(3,12,13,10) -59.0752 estimate D2E/DX2 ! ! D60 D(3,12,13,15) 121.7945 estimate D2E/DX2 ! ! D61 D(19,12,13,10) 57.5115 estimate D2E/DX2 ! ! D62 D(19,12,13,15) -121.6188 estimate D2E/DX2 ! ! D63 D(22,12,13,10) 179.8986 estimate D2E/DX2 ! ! D64 D(22,12,13,15) 0.7683 estimate D2E/DX2 ! ! D65 D(3,12,19,16) 59.5198 estimate D2E/DX2 ! ! D66 D(3,12,19,20) -62.4751 estimate D2E/DX2 ! ! D67 D(3,12,19,21) -178.7969 estimate D2E/DX2 ! ! D68 D(13,12,19,16) -54.714 estimate D2E/DX2 ! ! D69 D(13,12,19,20) -176.7089 estimate D2E/DX2 ! ! D70 D(13,12,19,21) 66.9693 estimate D2E/DX2 ! ! D71 D(22,12,19,16) -178.6334 estimate D2E/DX2 ! ! D72 D(22,12,19,20) 59.3717 estimate D2E/DX2 ! ! D73 D(22,12,19,21) -56.9501 estimate D2E/DX2 ! ! D74 D(11,16,19,12) 0.0011 estimate D2E/DX2 ! ! D75 D(11,16,19,20) 120.9954 estimate D2E/DX2 ! ! D76 D(11,16,19,21) -121.078 estimate D2E/DX2 ! ! D77 D(17,16,19,12) -120.9931 estimate D2E/DX2 ! ! D78 D(17,16,19,20) 0.0012 estimate D2E/DX2 ! ! D79 D(17,16,19,21) 117.9279 estimate D2E/DX2 ! ! D80 D(18,16,19,12) 121.0799 estimate D2E/DX2 ! ! D81 D(18,16,19,20) -117.9258 estimate D2E/DX2 ! ! D82 D(18,16,19,21) 0.0009 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 -2.294657 -0.000017 0.336110 2 6 0 -0.417594 -0.778678 -0.850766 3 6 0 -0.417601 0.778785 -0.850668 4 1 0 -2.119524 -0.000040 1.421227 5 1 0 -0.455730 -1.230895 -1.860273 6 1 0 -0.455657 1.231136 -1.860121 7 1 0 -3.349541 -0.000041 0.026023 8 8 0 -1.675154 1.157778 -0.251258 9 8 0 -1.675082 -1.157777 -0.251266 10 6 0 2.021364 -0.670941 -0.658964 11 6 0 0.793041 -1.302366 -0.029628 12 6 0 0.793000 1.302379 -0.029412 13 6 0 2.021339 0.671094 -0.658867 14 1 0 2.801736 -1.308210 -1.042840 15 1 0 2.801695 1.308447 -1.042634 16 6 0 0.693319 -0.772190 1.424212 17 1 0 -0.225515 -1.166932 1.893771 18 1 0 1.539842 -1.159429 2.016981 19 6 0 0.693311 0.771966 1.424336 20 1 0 -0.225517 1.166621 1.893978 21 1 0 1.539838 1.159123 2.017154 22 1 0 0.818518 2.409166 -0.040393 23 1 0 0.818604 -2.409150 -0.040801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353371 0.000000 3 C 2.353362 1.557463 0.000000 4 H 1.099159 2.943602 2.943572 0.000000 5 H 3.117822 1.106824 2.249349 3.879621 0.000000 6 H 3.117866 2.249355 1.106827 3.879625 2.462031 7 H 1.099515 3.157744 3.157757 1.859983 3.667050 8 O 1.438497 2.385525 1.443734 2.082118 3.127568 9 O 1.438503 1.443742 2.385543 2.082094 2.020166 10 C 4.479771 2.448859 2.843766 4.682334 2.809393 11 C 3.371017 1.553755 2.543806 3.504863 2.217160 12 C 3.370974 2.543808 1.553759 3.504775 3.365837 13 C 4.479753 2.843775 2.448839 4.682303 3.346163 14 H 5.439310 3.268238 3.841433 5.657008 3.359354 15 H 5.439285 3.841448 3.268220 5.656956 4.210417 16 C 3.272341 2.531737 2.968964 2.916901 3.509781 17 H 2.840660 2.778510 3.369667 2.274248 3.761640 18 H 4.344300 3.492921 3.976389 3.884593 4.361251 19 C 3.272330 2.968955 2.531761 2.916855 4.015022 20 H 2.840658 3.369674 2.778560 2.274171 4.460435 21 H 4.344291 3.976377 3.492940 3.884549 4.972818 22 H 3.954463 3.513834 2.200609 4.070958 4.264471 23 H 3.954539 2.200606 3.513832 4.071110 2.514496 6 7 8 9 10 6 H 0.000000 7 H 3.667138 0.000000 8 O 2.020147 2.054508 0.000000 9 O 3.127670 2.054521 2.315555 0.000000 10 C 3.346088 5.455817 4.144235 3.750592 0.000000 11 C 3.365796 4.342825 3.491907 2.482269 1.517741 12 C 2.217141 4.342812 2.482319 3.491850 2.408154 13 C 2.809300 5.455809 3.750609 4.144205 1.342035 14 H 4.210325 6.379027 5.172064 4.548749 1.078171 15 H 3.359256 6.379018 4.548753 5.172046 2.161966 16 C 4.015010 4.346937 3.484486 2.926641 2.472565 17 H 4.460426 3.822258 3.479494 2.588921 3.436703 18 H 4.972800 5.405013 4.566241 3.934550 2.762456 19 C 3.509790 4.346944 2.926789 3.484370 2.861091 20 H 3.761700 3.822288 2.589124 3.479387 3.865569 21 H 4.361244 5.405025 3.934701 4.566121 3.277592 22 H 2.514495 4.814707 2.798006 4.357246 3.364005 23 H 4.264428 4.814738 4.357304 2.797981 2.202301 11 12 13 14 15 11 C 0.000000 12 C 2.604745 0.000000 13 C 2.408153 1.517745 0.000000 14 H 2.249775 3.446336 2.161966 0.000000 15 H 3.446334 2.249780 1.078170 2.616657 0.000000 16 C 1.550704 2.535113 2.861105 3.289238 3.854819 17 H 2.180656 3.291429 3.865573 4.219940 4.890192 18 H 2.183289 3.287247 3.277624 3.313158 4.128429 19 C 2.535116 1.550696 2.472563 3.854808 3.289230 20 H 3.291446 2.180650 3.436703 4.890189 4.219931 21 H 3.287241 2.183282 2.762445 4.128399 3.313138 22 H 3.711635 1.107136 2.202313 4.330928 2.479730 23 H 1.107136 3.711635 3.363998 2.479710 4.330918 16 17 18 19 20 16 C 0.000000 17 H 1.104791 0.000000 18 H 1.103599 1.769667 0.000000 19 C 1.544156 2.196346 2.190463 0.000000 20 H 2.196344 2.333553 2.922692 1.104790 0.000000 21 H 2.190467 2.922709 2.318552 1.103599 1.769663 22 H 3.504535 4.197556 4.181862 2.200348 2.525018 23 H 2.200363 2.525046 2.513256 3.504543 4.197582 21 22 23 21 H 0.000000 22 H 2.513247 0.000000 23 H 4.181857 4.818316 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 -2.294657 -0.000017 0.336110 2 6 0 -0.417594 -0.778678 -0.850766 3 6 0 -0.417601 0.778785 -0.850668 4 1 0 -2.119524 -0.000040 1.421227 5 1 0 -0.455730 -1.230895 -1.860273 6 1 0 -0.455657 1.231136 -1.860121 7 1 0 -3.349541 -0.000041 0.026023 8 8 0 -1.675154 1.157778 -0.251258 9 8 0 -1.675082 -1.157777 -0.251266 10 6 0 2.021364 -0.670941 -0.658964 11 6 0 0.793041 -1.302366 -0.029628 12 6 0 0.793000 1.302379 -0.029412 13 6 0 2.021339 0.671094 -0.658867 14 1 0 2.801736 -1.308210 -1.042840 15 1 0 2.801695 1.308447 -1.042634 16 6 0 0.693319 -0.772190 1.424212 17 1 0 -0.225515 -1.166932 1.893771 18 1 0 1.539842 -1.159429 2.016981 19 6 0 0.693311 0.771966 1.424336 20 1 0 -0.225517 1.166621 1.893978 21 1 0 1.539838 1.159123 2.017154 22 1 0 0.818518 2.409166 -0.040393 23 1 0 0.818604 -2.409150 -0.040801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949450 1.1849771 1.0822201 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.336273137588 -0.000032452917 0.635155896615 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.336273137588 -0.000032452917 0.635155896615 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.336273137588 -0.000032452917 0.635155896615 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.336273137588 -0.000032452917 0.635155896615 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.789137990977 -1.471488149911 -1.607714697080 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.789137990977 -1.471488149911 -1.607714697080 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.789137990977 -1.471488149911 -1.607714697080 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.789137990977 -1.471488149911 -1.607714697080 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.789151503962 1.471690382191 -1.607529503919 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.789151503962 1.471690382191 -1.607529503919 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.789151503962 1.471690382191 -1.607529503919 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.789151503962 1.471690382191 -1.607529503919 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.005319730753 -0.000075884581 2.685729848754 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.005319730753 -0.000075884581 2.685729848754 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.861204504058 -2.326054439522 -3.515406456311 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.861204504058 -2.326054439522 -3.515406456311 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.861067004422 2.326509881166 -3.515119217938 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.861067004422 2.326509881166 -3.515119217938 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.329714999546 -0.000077999311 0.049176389247 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.329714999546 -0.000077999311 0.049176389247 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.165582340879 2.187883128431 -0.474808762606 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.165582340879 2.187883128431 -0.474808762606 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.165582340879 2.187883128431 -0.474808762606 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.165582340879 2.187883128431 -0.474808762606 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.165445857020 -2.187881667190 -0.474823880415 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.165445857020 -2.187881667190 -0.474823880415 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.165445857020 -2.187881667190 -0.474823880415 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.165445857020 -2.187881667190 -0.474823880415 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.819824658925 -1.267894279381 -1.245261445340 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.819824658925 -1.267894279381 -1.245261445340 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.819824658925 -1.267894279381 -1.245261445340 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.819824658925 -1.267894279381 -1.245261445340 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.498630701706 -2.461114827531 -0.055988759774 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 1.498630701706 -2.461114827531 -0.055988759774 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 1.498630701706 -2.461114827531 -0.055988759774 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.498630701706 -2.461114827531 -0.055988759774 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 1.498552746456 2.461139868464 -0.055580578930 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 1.498552746456 2.461139868464 -0.055580578930 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 1.498552746456 2.461139868464 -0.055580578930 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 1.498552746456 2.461139868464 -0.055580578930 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 3.819777170278 1.268184331362 -1.245078141905 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 3.819777170278 1.268184331362 -1.245078141905 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 3.819777170278 1.268184331362 -1.245078141905 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 3.819777170278 1.268184331362 -1.245078141905 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 5.294514137271 -2.472158019608 -1.970681954328 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 5.294514137271 -2.472158019608 -1.970681954328 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 5.294436179843 2.472607094083 -1.970292670744 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 5.294436179843 2.472607094083 -1.970292670744 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 1.310183335299 -1.459227403544 2.691370681260 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 50 SP 3 bf 149 - 152 1.310183335299 -1.459227403544 2.691370681260 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 51 SP 1 bf 153 - 156 1.310183335299 -1.459227403544 2.691370681260 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 1.310183335299 -1.459227403544 2.691370681260 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 -0.426161214076 -2.205181844771 3.578708594492 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 -0.426161214076 -2.205181844771 3.578708594492 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 2.909880041324 -2.191002906665 3.811541751325 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 2.909880041324 -2.191002906665 3.811541751325 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 1.310167935022 1.458804542906 2.691605007301 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 C19 Shell 58 SP 3 bf 168 - 171 1.310167935022 1.458804542906 2.691605007301 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 C19 Shell 59 SP 1 bf 172 - 175 1.310167935022 1.458804542906 2.691605007301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 1.310167935022 1.458804542906 2.691605007301 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.426165420398 2.204594241802 3.579099767801 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.426165420398 2.204594241802 3.579099767801 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.909872058294 2.190425398188 3.811868673946 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.909872058294 2.190425398188 3.811868673946 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 1.546774575454 4.552664190570 -0.076331661595 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 1.546774575454 4.552664190570 -0.076331661595 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 1.546937973301 -4.552633471115 -0.077102669857 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 1.546937973301 -4.552633471115 -0.077102669857 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1522263670 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) = -500.580170805 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 -- -19.14764 -19.14763 -10.27743 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19395 -10.19392 -10.18545 -10.18462 -10.18384 Alpha occ. eigenvalues -- -10.18364 -1.06645 -0.98009 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74812 -0.74032 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50802 -0.49502 -0.47927 Alpha occ. eigenvalues -- -0.44840 -0.43076 -0.42883 -0.40657 -0.40356 Alpha occ. eigenvalues -- -0.39713 -0.38516 -0.37263 -0.35265 -0.32933 Alpha occ. eigenvalues -- -0.32199 -0.30265 -0.30192 -0.26083 -0.25983 Alpha occ. eigenvalues -- -0.23695 Alpha virt. eigenvalues -- 0.01187 0.07740 0.09617 0.10964 0.12301 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14129 0.15495 0.17105 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19827 0.20077 0.21005 Alpha virt. eigenvalues -- 0.21293 0.22475 0.22576 0.24149 0.24394 Alpha virt. eigenvalues -- 0.25305 0.27978 0.31430 0.34448 0.39524 Alpha virt. eigenvalues -- 0.42260 0.48623 0.50000 0.51477 0.53133 Alpha virt. eigenvalues -- 0.54810 0.55662 0.56264 0.59283 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62275 0.63955 0.64069 0.66158 Alpha virt. eigenvalues -- 0.67635 0.67882 0.71029 0.71286 0.76818 Alpha virt. eigenvalues -- 0.79121 0.80529 0.80981 0.82924 0.83011 Alpha virt. eigenvalues -- 0.83960 0.84422 0.85291 0.85981 0.86572 Alpha virt. eigenvalues -- 0.88001 0.89806 0.91347 0.91364 0.93354 Alpha virt. eigenvalues -- 0.93756 0.94216 0.96161 1.03116 1.03665 Alpha virt. eigenvalues -- 1.07406 1.10336 1.11333 1.16165 1.17377 Alpha virt. eigenvalues -- 1.20417 1.22199 1.25958 1.30558 1.33185 Alpha virt. eigenvalues -- 1.37708 1.39372 1.49003 1.49434 1.53751 Alpha virt. eigenvalues -- 1.58188 1.58964 1.63598 1.64069 1.67749 Alpha virt. eigenvalues -- 1.69806 1.71825 1.73113 1.76149 1.77612 Alpha virt. eigenvalues -- 1.79279 1.82336 1.82693 1.86583 1.89717 Alpha virt. eigenvalues -- 1.92389 1.93225 1.96652 1.99089 2.00906 Alpha virt. eigenvalues -- 2.02536 2.04852 2.05063 2.07266 2.10162 Alpha virt. eigenvalues -- 2.11851 2.12482 2.18820 2.19887 2.20284 Alpha virt. eigenvalues -- 2.23600 2.25163 2.30644 2.35089 2.37166 Alpha virt. eigenvalues -- 2.38498 2.40634 2.42830 2.43779 2.44727 Alpha virt. eigenvalues -- 2.47307 2.53459 2.57493 2.60882 2.66173 Alpha virt. eigenvalues -- 2.66696 2.69713 2.69734 2.73104 2.77435 Alpha virt. eigenvalues -- 2.78673 2.82350 2.87194 2.89519 2.91327 Alpha virt. eigenvalues -- 2.99840 3.15205 3.99756 4.17103 4.18456 Alpha virt. eigenvalues -- 4.26441 4.28145 4.41677 4.42834 4.55715 Alpha virt. eigenvalues -- 4.56502 4.70948 5.02853 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14764 -19.14763 -10.27743 -10.24073 -10.24055 1 1 C 1S 0.00001 0.00003 0.99308 0.00006 0.00000 2 2S 0.00011 0.00031 0.04859 -0.00066 0.00000 3 2PX 0.00006 0.00016 0.00073 -0.00005 0.00000 4 2PY 0.00038 -0.00014 0.00000 0.00000 0.00017 5 2PZ -0.00007 -0.00019 -0.00049 -0.00005 0.00000 6 3S -0.00100 -0.00276 -0.01443 0.00259 0.00001 7 3PX -0.00019 -0.00052 -0.00109 0.00150 0.00000 8 3PY -0.00104 0.00038 0.00000 0.00000 -0.00002 9 3PZ 0.00023 0.00063 0.00011 -0.00037 0.00000 10 4XX 0.00004 0.00011 -0.00869 0.00004 0.00000 11 4YY 0.00014 0.00039 -0.00875 -0.00006 0.00000 12 4ZZ 0.00004 0.00011 -0.00872 -0.00012 0.00000 13 4XY 0.00014 -0.00005 0.00000 0.00000 0.00002 14 4XZ -0.00003 -0.00009 0.00002 -0.00020 0.00000 15 4YZ -0.00016 0.00006 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00000 -0.00018 0.70005 0.70478 17 2S -0.00003 0.00017 -0.00041 0.03491 0.03665 18 2PX 0.00016 -0.00026 0.00003 -0.00036 -0.00026 19 2PY 0.00006 -0.00011 -0.00015 0.00010 -0.00002 20 2PZ -0.00007 0.00011 -0.00002 0.00042 0.00053 21 3S 0.00112 -0.00170 0.00131 -0.01050 -0.02670 22 3PX -0.00093 0.00101 -0.00064 -0.00027 -0.00017 23 3PY -0.00010 0.00042 0.00045 0.00073 -0.00519 24 3PZ 0.00038 -0.00031 0.00087 -0.00157 -0.00540 25 4XX -0.00014 0.00019 0.00007 -0.00613 -0.00590 26 4YY -0.00008 0.00005 -0.00008 -0.00638 -0.00579 27 4ZZ -0.00003 0.00005 -0.00006 -0.00605 -0.00568 28 4XY -0.00003 0.00009 -0.00003 0.00005 -0.00001 29 4XZ 0.00005 -0.00009 -0.00013 -0.00005 -0.00002 30 4YZ 0.00001 -0.00006 0.00001 0.00012 -0.00002 31 3 C 1S 0.00001 0.00000 -0.00018 0.70440 -0.70043 32 2S 0.00013 0.00011 -0.00041 0.03514 -0.03643 33 2PX -0.00029 -0.00010 0.00003 -0.00036 0.00026 34 2PY 0.00011 0.00005 0.00015 -0.00010 -0.00002 35 2PZ 0.00012 0.00004 -0.00002 0.00042 -0.00053 36 3S -0.00195 -0.00059 0.00131 -0.01066 0.02663 37 3PX 0.00136 0.00018 -0.00064 -0.00027 0.00017 38 3PY -0.00035 -0.00026 -0.00045 -0.00070 -0.00520 39 3PZ -0.00049 0.00001 0.00087 -0.00160 0.00538 40 4XX 0.00023 0.00006 0.00007 -0.00617 0.00586 41 4YY 0.00010 -0.00001 -0.00008 -0.00642 0.00575 42 4ZZ 0.00006 0.00002 -0.00006 -0.00609 0.00564 43 4XY -0.00008 -0.00005 0.00003 -0.00005 -0.00001 44 4XZ -0.00009 -0.00004 -0.00013 -0.00005 0.00002 45 4YZ 0.00005 0.00004 -0.00002 -0.00012 -0.00002 46 4 H 1S 0.00005 0.00013 -0.00005 -0.00017 0.00000 47 2S 0.00003 0.00008 0.00298 -0.00034 0.00000 48 5 H 1S -0.00005 0.00010 0.00004 -0.00019 0.00010 49 2S 0.00003 0.00008 0.00020 0.00147 0.00075 50 6 H 1S 0.00011 0.00005 0.00004 -0.00019 -0.00010 51 2S 0.00003 0.00008 0.00020 0.00147 -0.00074 52 7 H 1S 0.00006 0.00017 -0.00019 -0.00002 0.00000 53 2S 0.00004 0.00011 0.00235 0.00025 0.00000 54 8 O 1S 0.89908 0.42086 -0.00010 -0.00007 0.00019 55 2S 0.02327 0.01095 -0.00013 -0.00016 0.00071 56 2PX 0.00028 0.00013 0.00009 -0.00008 0.00006 57 2PY -0.00073 -0.00033 0.00002 0.00000 -0.00002 58 2PZ 0.00005 0.00004 -0.00006 0.00005 0.00000 59 3S 0.01189 0.00550 0.00191 0.00143 -0.00587 60 3PX 0.00038 0.00007 -0.00062 0.00065 -0.00168 61 3PY -0.00033 -0.00029 0.00000 0.00030 0.00068 62 3PZ -0.00010 -0.00004 0.00039 -0.00031 0.00014 63 4XX -0.00746 -0.00347 -0.00024 -0.00037 0.00052 64 4YY -0.00748 -0.00355 -0.00052 -0.00006 0.00050 65 4ZZ -0.00744 -0.00347 -0.00009 -0.00021 0.00047 66 4XY -0.00001 0.00001 -0.00016 0.00007 -0.00007 67 4XZ 0.00002 0.00004 0.00016 0.00021 -0.00027 68 4YZ 0.00003 0.00001 0.00021 -0.00002 0.00009 69 9 O 1S -0.42086 0.89909 -0.00010 -0.00007 -0.00019 70 2S -0.01085 0.02331 -0.00013 -0.00015 -0.00071 71 2PX -0.00013 0.00028 0.00009 -0.00008 -0.00006 72 2PY -0.00035 0.00072 -0.00002 0.00000 -0.00002 73 2PZ -0.00001 0.00006 -0.00006 0.00005 0.00000 74 3S -0.00561 0.01183 0.00191 0.00140 0.00588 75 3PX -0.00025 0.00030 -0.00062 0.00064 0.00168 76 3PY -0.00007 0.00043 0.00000 -0.00030 0.00068 77 3PZ 0.00005 -0.00010 0.00039 -0.00031 -0.00015 78 4XX 0.00351 -0.00744 -0.00024 -0.00037 -0.00052 79 4YY 0.00347 -0.00752 -0.00052 -0.00006 -0.00050 80 4ZZ 0.00349 -0.00743 -0.00009 -0.00021 -0.00047 81 4XY -0.00001 0.00000 0.00016 -0.00007 -0.00007 82 4XZ 0.00001 0.00005 0.00016 0.00021 0.00027 83 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 84 10 C 1S -0.00002 0.00003 -0.00002 -0.00009 -0.00008 85 2S -0.00008 0.00012 -0.00008 -0.00022 -0.00019 86 2PX 0.00002 -0.00002 0.00001 0.00007 0.00009 87 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 88 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 89 3S 0.00081 -0.00080 0.00017 0.00057 -0.00049 90 3PX -0.00047 0.00044 -0.00030 -0.00022 0.00003 91 3PY 0.00029 -0.00004 0.00027 -0.00009 -0.00075 92 3PZ 0.00016 -0.00010 0.00013 0.00006 -0.00001 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 94 4YY -0.00002 0.00003 -0.00002 -0.00005 -0.00014 95 4ZZ -0.00003 0.00007 -0.00003 -0.00011 -0.00011 96 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 97 4XZ -0.00001 0.00001 -0.00002 0.00005 0.00007 98 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00003 99 11 C 1S 0.00000 0.00001 0.00006 0.00129 0.00123 100 2S -0.00001 0.00005 0.00022 -0.00023 -0.00062 101 2PX 0.00001 -0.00006 0.00000 0.00007 -0.00024 102 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 103 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 104 3S -0.00042 0.00030 -0.00141 0.00329 0.00737 105 3PX -0.00007 0.00032 0.00033 -0.00179 -0.00265 106 3PY -0.00018 0.00011 -0.00080 0.00065 0.00254 107 3PZ -0.00009 -0.00024 -0.00060 -0.00052 -0.00021 108 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00013 109 4YY -0.00002 0.00003 0.00004 -0.00012 -0.00024 110 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 111 4XY -0.00001 0.00003 0.00003 -0.00001 -0.00006 112 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00007 113 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 114 12 C 1S 0.00001 0.00000 0.00006 0.00129 -0.00122 115 2S 0.00004 0.00003 0.00022 -0.00023 0.00062 116 2PX -0.00005 -0.00004 0.00000 0.00007 0.00024 117 2PY -0.00001 0.00001 -0.00004 0.00006 -0.00006 118 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 119 3S 0.00051 -0.00004 -0.00141 0.00333 -0.00735 120 3PX 0.00026 0.00020 0.00033 -0.00180 0.00264 121 3PY -0.00021 0.00003 0.00080 -0.00066 0.00253 122 3PZ -0.00009 -0.00025 -0.00060 -0.00052 0.00021 123 4XX 0.00001 -0.00002 0.00002 -0.00022 0.00013 124 4YY 0.00003 0.00001 0.00004 -0.00013 0.00024 125 4ZZ 0.00002 0.00001 0.00004 -0.00023 0.00027 126 4XY -0.00003 -0.00002 -0.00003 0.00001 -0.00006 127 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00007 128 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 129 13 C 1S 0.00003 0.00001 -0.00002 -0.00009 0.00008 130 2S 0.00014 0.00004 -0.00008 -0.00022 0.00019 131 2PX -0.00003 -0.00001 0.00001 0.00007 -0.00009 132 2PY 0.00000 -0.00002 0.00005 0.00001 0.00004 133 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 134 3S -0.00113 -0.00010 0.00017 0.00057 0.00050 135 3PX 0.00064 0.00004 -0.00030 -0.00022 -0.00003 136 3PY 0.00025 -0.00016 -0.00027 0.00010 -0.00075 137 3PZ -0.00019 0.00002 0.00013 0.00006 0.00001 138 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 139 4YY 0.00004 0.00001 -0.00002 -0.00006 0.00014 140 4ZZ 0.00007 0.00004 -0.00003 -0.00011 0.00011 141 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 142 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 143 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 144 14 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 145 2S 0.00015 -0.00009 0.00016 -0.00001 -0.00013 146 15 H 1S -0.00001 0.00002 0.00003 0.00001 0.00002 147 2S -0.00017 0.00002 0.00016 -0.00001 0.00013 148 16 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 149 2S -0.00004 -0.00006 -0.00014 -0.00021 -0.00046 150 2PX 0.00005 -0.00003 0.00011 0.00012 0.00014 151 2PY -0.00001 -0.00002 -0.00005 -0.00005 0.00005 152 2PZ 0.00003 -0.00003 0.00000 0.00015 0.00027 153 3S 0.00030 0.00029 0.00111 0.00005 0.00067 154 3PX -0.00023 0.00000 -0.00034 -0.00052 -0.00153 155 3PY 0.00011 -0.00007 -0.00011 0.00016 0.00105 156 3PZ -0.00025 0.00004 -0.00055 -0.00021 -0.00027 157 4XX -0.00004 0.00000 -0.00009 -0.00006 -0.00011 158 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 159 4ZZ -0.00002 -0.00001 -0.00001 -0.00006 -0.00016 160 4XY -0.00001 0.00000 0.00005 -0.00002 -0.00009 161 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00006 162 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 163 17 H 1S -0.00007 0.00005 -0.00009 -0.00001 -0.00017 164 2S 0.00003 -0.00020 -0.00021 -0.00038 -0.00045 165 18 H 1S 0.00003 -0.00003 0.00000 0.00003 0.00008 166 2S 0.00014 -0.00006 0.00018 0.00047 0.00094 167 19 C 1S 0.00000 -0.00002 -0.00006 -0.00010 0.00017 168 2S 0.00000 -0.00007 -0.00014 -0.00021 0.00045 169 2PX -0.00005 0.00001 0.00011 0.00012 -0.00014 170 2PY 0.00001 0.00003 0.00005 0.00005 0.00005 171 2PZ -0.00004 0.00000 0.00000 0.00015 -0.00027 172 3S -0.00004 0.00042 0.00111 0.00006 -0.00066 173 3PX 0.00017 -0.00014 -0.00034 -0.00053 0.00152 174 3PY 0.00013 -0.00001 0.00011 -0.00016 0.00105 175 3PZ 0.00022 -0.00013 -0.00055 -0.00021 0.00027 176 4XX 0.00003 -0.00003 -0.00009 -0.00006 0.00011 177 4YY 0.00001 -0.00002 -0.00007 -0.00010 0.00014 178 4ZZ 0.00000 -0.00002 -0.00001 -0.00006 0.00016 179 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00008 180 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00006 181 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 182 20 H 1S 0.00008 0.00000 -0.00009 -0.00002 0.00017 183 2S -0.00016 -0.00013 -0.00021 -0.00038 0.00045 184 21 H 1S -0.00004 0.00000 0.00000 0.00003 -0.00008 185 2S -0.00014 0.00004 0.00018 0.00047 -0.00094 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0.68536 172 3S 0.59805 173 3PX 0.34394 174 3PY 0.26669 175 3PZ 0.27944 176 4XX 0.00531 177 4YY -0.00238 178 4ZZ -0.00164 179 4XY 0.00691 180 4XZ 0.00981 181 4YZ 0.00720 182 20 H 1S 0.52739 183 2S 0.32444 184 21 H 1S 0.52873 185 2S 0.33076 186 22 H 1S 0.53041 187 2S 0.33999 188 23 H 1S 0.53041 189 2S 0.33999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.660994 -0.053697 -0.053696 0.347670 0.005782 0.005782 2 C -0.053697 4.901089 0.326161 0.002407 0.374889 -0.034088 3 C -0.053696 0.326161 4.901076 0.002405 -0.034091 0.374890 4 H 0.347670 0.002407 0.002405 0.684214 -0.000563 -0.000563 5 H 0.005782 0.374889 -0.034091 -0.000563 0.607880 -0.005354 6 H 0.005782 -0.034088 0.374890 -0.000563 -0.005354 0.607879 7 H 0.371788 0.002735 0.002737 -0.062494 0.000198 0.000198 8 O 0.254737 -0.031243 0.219221 -0.052601 0.002535 -0.044326 9 O 0.254729 0.219218 -0.031240 -0.052606 -0.044325 0.002535 10 C -0.000137 -0.036281 -0.016838 -0.000114 0.001915 0.001162 11 C 0.000740 0.344474 -0.046603 0.002591 -0.057186 0.003152 12 C 0.000738 -0.046606 0.344470 0.002592 0.003152 -0.057190 13 C -0.000137 -0.016837 -0.036280 -0.000114 0.001162 0.001915 14 H 0.000001 0.002530 -0.000007 0.000001 0.000256 0.000006 15 H 0.000001 -0.000007 0.002530 0.000001 0.000006 0.000256 16 C 0.000533 -0.025014 -0.024041 -0.000998 0.005565 0.000035 17 H -0.000877 -0.010025 0.002705 0.000131 0.000240 -0.000033 18 H 0.000028 0.004390 0.000180 0.000003 -0.000132 0.000008 19 C 0.000534 -0.024041 -0.025013 -0.000998 0.000035 0.005565 20 H -0.000877 0.002705 -0.010023 0.000131 -0.000033 0.000240 21 H 0.000028 0.000180 0.004390 0.000003 0.000008 -0.000132 22 H -0.000360 0.005106 -0.035563 0.000075 -0.000130 -0.004831 23 H -0.000360 -0.035562 0.005106 0.000075 -0.004832 -0.000130 7 8 9 10 11 12 1 C 0.371788 0.254737 0.254729 -0.000137 0.000740 0.000738 2 C 0.002735 -0.031243 0.219218 -0.036281 0.344474 -0.046606 3 C 0.002737 0.219221 -0.031240 -0.016838 -0.046603 0.344470 4 H -0.062494 -0.052601 -0.052606 -0.000114 0.002591 0.002592 5 H 0.000198 0.002535 -0.044325 0.001915 -0.057186 0.003152 6 H 0.000198 -0.044326 0.002535 0.001162 0.003152 -0.057190 7 H 0.604669 -0.034379 -0.034377 0.000015 -0.000398 -0.000398 8 O -0.034379 8.286416 -0.046018 0.000858 -0.001102 -0.046752 9 O -0.034377 -0.046018 8.286437 0.002649 -0.046757 -0.001104 10 C 0.000015 0.000858 0.002649 4.983975 0.343032 -0.049411 11 C -0.000398 -0.001102 -0.046757 0.343032 5.068122 0.008569 12 C -0.000398 -0.046752 -0.001104 -0.049411 0.008569 5.068137 13 C 0.000015 0.002649 0.000858 0.652724 -0.049412 0.343025 14 H 0.000000 0.000003 -0.000059 0.367387 -0.044068 0.005332 15 H 0.000000 -0.000059 0.000003 -0.047091 0.005332 -0.044068 16 C 0.000144 0.000942 -0.002150 -0.027274 0.345120 -0.039871 17 H 0.000142 -0.000406 0.010305 0.005230 -0.033159 0.001512 18 H -0.000002 -0.000019 0.000185 -0.004722 -0.030134 0.001718 19 C 0.000144 -0.002148 0.000943 -0.034145 -0.039873 0.345122 20 H 0.000142 0.010300 -0.000407 0.000925 0.001513 -0.033160 21 H -0.000002 0.000185 -0.000019 0.002036 0.001718 -0.030133 22 H -0.000002 0.000921 -0.000068 0.006466 -0.000038 0.369554 23 H -0.000002 -0.000068 0.000921 -0.033905 0.369554 -0.000038 13 14 15 16 17 18 1 C -0.000137 0.000001 0.000001 0.000533 -0.000877 0.000028 2 C -0.016837 0.002530 -0.000007 -0.025014 -0.010025 0.004390 3 C -0.036280 -0.000007 0.002530 -0.024041 0.002705 0.000180 4 H -0.000114 0.000001 0.000001 -0.000998 0.000131 0.000003 5 H 0.001162 0.000256 0.000006 0.005565 0.000240 -0.000132 6 H 0.001915 0.000006 0.000256 0.000035 -0.000033 0.000008 7 H 0.000015 0.000000 0.000000 0.000144 0.000142 -0.000002 8 O 0.002649 0.000003 -0.000059 0.000942 -0.000406 -0.000019 9 O 0.000858 -0.000059 0.000003 -0.002150 0.010305 0.000185 10 C 0.652724 0.367387 -0.047091 -0.027274 0.005230 -0.004722 11 C -0.049412 -0.044068 0.005332 0.345120 -0.033159 -0.030134 12 C 0.343025 0.005332 -0.044068 -0.039871 0.001512 0.001718 13 C 4.983987 -0.047091 0.367387 -0.034146 0.000925 0.002036 14 H -0.047091 0.592867 -0.006086 0.003723 -0.000204 0.000541 15 H 0.367387 -0.006086 0.592867 -0.000178 0.000021 -0.000009 16 C -0.034146 0.003723 -0.000178 5.092633 0.360278 0.368137 17 H 0.000925 -0.000204 0.000021 0.360278 0.592679 -0.035491 18 H 0.002036 0.000541 -0.000009 0.368137 -0.035491 0.593576 19 C -0.027275 -0.000178 0.003723 0.356041 -0.034271 -0.031219 20 H 0.005231 0.000021 -0.000204 -0.034272 -0.010891 0.004334 21 H -0.004723 -0.000009 0.000541 -0.031219 0.004334 -0.011335 22 H -0.033903 -0.000115 -0.006161 0.005117 -0.000133 -0.000147 23 H 0.006466 -0.006161 -0.000115 -0.040294 -0.001191 -0.002431 19 20 21 22 23 1 C 0.000534 -0.000877 0.000028 -0.000360 -0.000360 2 C -0.024041 0.002705 0.000180 0.005106 -0.035562 3 C -0.025013 -0.010023 0.004390 -0.035563 0.005106 4 H -0.000998 0.000131 0.000003 0.000075 0.000075 5 H 0.000035 -0.000033 0.000008 -0.000130 -0.004832 6 H 0.005565 0.000240 -0.000132 -0.004831 -0.000130 7 H 0.000144 0.000142 -0.000002 -0.000002 -0.000002 8 O -0.002148 0.010300 0.000185 0.000921 -0.000068 9 O 0.000943 -0.000407 -0.000019 -0.000068 0.000921 10 C -0.034145 0.000925 0.002036 0.006466 -0.033905 11 C -0.039873 0.001513 0.001718 -0.000038 0.369554 12 C 0.345122 -0.033160 -0.030133 0.369554 -0.000038 13 C -0.027275 0.005231 -0.004723 -0.033903 0.006466 14 H -0.000178 0.000021 -0.000009 -0.000115 -0.006161 15 H 0.003723 -0.000204 0.000541 -0.006161 -0.000115 16 C 0.356041 -0.034272 -0.031219 0.005117 -0.040294 17 H -0.034271 -0.010891 0.004334 -0.000133 -0.001191 18 H -0.031219 0.004334 -0.011335 -0.000147 -0.002431 19 C 5.092627 0.360278 0.368138 -0.040296 0.005117 20 H 0.360278 0.592691 -0.035492 -0.001191 -0.000133 21 H 0.368138 -0.035492 0.593574 -0.002431 -0.000147 22 H -0.040296 -0.001191 -0.002431 0.608524 0.000001 23 H 0.005117 -0.000133 -0.000147 0.000001 0.608524 Mulliken charges: 1 1 C 0.206058 2 C 0.127516 3 C 0.127523 4 H 0.128751 5 H 0.143023 6 H 0.143023 7 H 0.149128 8 O -0.519648 9 O -0.519653 10 C -0.118458 11 C -0.145186 12 C -0.145190 13 C -0.118463 14 H 0.131312 15 H 0.131311 16 C -0.278810 17 H 0.148179 18 H 0.140505 19 C -0.278811 20 H 0.148173 21 H 0.140506 22 H 0.129605 23 H 0.129605 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.483936 2 C 0.270539 3 C 0.270546 8 O -0.519648 9 O -0.519653 10 C 0.012853 11 C -0.015581 12 C -0.015584 13 C 0.012849 16 C 0.009874 19 C 0.009869 Electronic spatial extent (au): = 1324.5987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3619 Y= 0.0001 Z= 0.1171 Tot= 1.3669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5427 YY= -66.7327 ZZ= -63.3266 XY= 0.0002 XZ= -2.0262 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3247 YY= -1.8654 ZZ= 1.5407 XY= 0.0002 XZ= -2.0262 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2911 YYY= 0.0009 ZZZ= -2.6979 XYY= 9.5743 XXY= -0.0008 XXZ= 1.7791 XZZ= -6.5528 YZZ= -0.0003 YYZ= -2.7121 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7751 YYYY= -450.9190 ZZZZ= -383.4932 XXXY= 0.0026 XXXZ= -15.5362 YYYX= 0.0006 YYYZ= 0.0004 ZZZX= 8.5350 ZZZY= 0.0008 XXYY= -233.9632 XXZZ= -209.3902 YYZZ= -136.5657 XXYZ= 0.0006 YYXZ= -4.0904 ZZXY= -0.0007 N-N= 6.751522263670D+02 E-N=-2.515469255462D+03 KE= 4.958040808790D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147636 29.026805 2 O -19.147631 29.026769 3 O -10.277428 15.889687 4 O -10.240728 15.887568 5 O -10.240549 15.896271 6 O -10.193950 15.895416 7 O -10.193922 15.886182 8 O -10.185446 15.874844 9 O -10.184619 15.888811 10 O -10.183839 15.882920 11 O -10.183644 15.889398 12 O -1.066450 2.259696 13 O -0.980094 2.722356 14 O -0.861546 1.371643 15 O -0.749166 1.541972 16 O -0.748115 1.508458 17 O -0.740325 1.544376 18 O -0.638066 1.724170 19 O -0.614204 1.554868 20 O -0.590730 1.503559 21 O -0.586764 1.470789 22 O -0.525132 0.984721 23 O -0.508024 1.065282 24 O -0.495017 1.515998 25 O -0.479271 1.456223 26 O -0.448402 1.108473 27 O -0.430760 1.554734 28 O -0.428832 1.401776 29 O -0.406575 1.371403 30 O -0.403562 1.311244 31 O -0.397131 1.177298 32 O -0.385160 1.203711 33 O -0.372629 1.539065 34 O -0.352646 1.601512 35 O -0.329331 2.136342 36 O -0.321992 1.645158 37 O -0.302649 1.509472 38 O -0.301918 1.545966 39 O -0.260825 1.626869 40 O -0.259832 2.131479 41 O -0.236951 1.768757 42 V 0.011866 1.423217 43 V 0.077402 0.945554 44 V 0.096168 1.103891 45 V 0.109639 1.075278 46 V 0.123010 1.951569 47 V 0.130584 1.238824 48 V 0.138358 1.343198 49 V 0.141291 1.025578 50 V 0.154948 1.156289 51 V 0.171047 1.260903 52 V 0.171114 1.661932 53 V 0.171824 1.353701 54 V 0.198274 2.053992 55 V 0.200773 1.223684 56 V 0.210049 1.423271 57 V 0.212928 1.702651 58 V 0.224750 1.708060 59 V 0.225763 1.204725 60 V 0.241487 1.600169 61 V 0.243943 1.642518 62 V 0.253047 1.649092 63 V 0.279782 1.702445 64 V 0.314303 2.571947 65 V 0.344476 1.867630 66 V 0.395239 2.122681 67 V 0.422600 2.117133 68 V 0.486233 1.664321 69 V 0.499998 1.952209 70 V 0.514768 1.786966 71 V 0.531330 1.877791 72 V 0.548102 2.568190 73 V 0.556619 2.002502 74 V 0.562644 2.261776 75 V 0.592832 2.311988 76 V 0.598855 2.405673 77 V 0.604354 2.360112 78 V 0.622753 2.207271 79 V 0.639548 2.525830 80 V 0.640694 2.277195 81 V 0.661582 2.342123 82 V 0.676352 2.523935 83 V 0.678823 2.649341 84 V 0.710291 2.396168 85 V 0.712864 2.251934 86 V 0.768178 2.260751 87 V 0.791209 2.058153 88 V 0.805286 2.667772 89 V 0.809811 2.235677 90 V 0.829238 2.504965 91 V 0.830106 2.670522 92 V 0.839605 2.728479 93 V 0.844220 2.729113 94 V 0.852905 2.491971 95 V 0.859813 2.571913 96 V 0.865717 2.696828 97 V 0.880009 2.626044 98 V 0.898055 2.562514 99 V 0.913475 2.659779 100 V 0.913635 2.391561 101 V 0.933538 2.692996 102 V 0.937556 2.785751 103 V 0.942161 2.781143 104 V 0.961614 2.412385 105 V 1.031162 2.555918 106 V 1.036647 2.761377 107 V 1.074062 2.327870 108 V 1.103356 2.818142 109 V 1.113330 3.133521 110 V 1.161653 2.395533 111 V 1.173766 2.571390 112 V 1.204169 2.572844 113 V 1.221987 2.318213 114 V 1.259580 2.509777 115 V 1.305576 2.580034 116 V 1.331853 2.540053 117 V 1.377083 2.968513 118 V 1.393724 2.869833 119 V 1.490032 2.675609 120 V 1.494343 2.633142 121 V 1.537515 2.718399 122 V 1.581877 2.733799 123 V 1.589643 2.702982 124 V 1.635978 2.843435 125 V 1.640687 2.938444 126 V 1.677487 2.901061 127 V 1.698056 2.990724 128 V 1.718253 3.021988 129 V 1.731129 2.966067 130 V 1.761489 3.076771 131 V 1.776117 3.023315 132 V 1.792790 3.070046 133 V 1.823355 3.323263 134 V 1.826930 3.009082 135 V 1.865834 3.321934 136 V 1.897166 3.230476 137 V 1.923887 3.305578 138 V 1.932254 3.385167 139 V 1.966516 3.813235 140 V 1.990886 3.478740 141 V 2.009062 3.688879 142 V 2.025364 3.448977 143 V 2.048515 3.456094 144 V 2.050630 3.711605 145 V 2.072664 3.502783 146 V 2.101622 3.515652 147 V 2.118507 3.565845 148 V 2.124817 3.541228 149 V 2.188201 3.444067 150 V 2.198867 3.723363 151 V 2.202835 3.986536 152 V 2.235996 3.746890 153 V 2.251627 3.643705 154 V 2.306444 3.762161 155 V 2.350887 3.728330 156 V 2.371660 3.810981 157 V 2.384982 3.778428 158 V 2.406335 3.738043 159 V 2.428296 3.970059 160 V 2.437790 3.883522 161 V 2.447268 3.881761 162 V 2.473066 3.927626 163 V 2.534592 3.959030 164 V 2.574927 4.025749 165 V 2.608818 4.256045 166 V 2.661726 4.187950 167 V 2.666959 4.142549 168 V 2.697129 4.224223 169 V 2.697343 4.170117 170 V 2.731044 4.242194 171 V 2.774351 4.458486 172 V 2.786731 4.314789 173 V 2.823496 4.367737 174 V 2.871940 4.586224 175 V 2.895186 4.661627 176 V 2.913272 4.624253 177 V 2.998405 4.599841 178 V 3.152051 5.081254 179 V 3.997560 10.766233 180 V 4.171027 10.159148 181 V 4.184564 10.552394 182 V 4.264411 10.282857 183 V 4.281448 10.292303 184 V 4.416775 10.680751 185 V 4.428341 10.553724 186 V 4.557150 10.557245 187 V 4.565019 10.641717 188 V 4.709476 11.103105 189 V 5.028531 12.111993 Total kinetic energy from orbitals= 4.958040808790D+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 0.018728787 -0.000001755 -0.023518114 2 6 -0.012755428 -0.007515425 0.002787721 3 6 -0.012754957 0.007513344 0.002782916 4 1 -0.007544376 0.000001613 -0.000044170 5 1 0.006818811 0.006264984 0.006255025 6 1 0.006817775 -0.006267587 0.006256036 7 1 0.001395381 0.000000131 0.009576276 8 8 -0.003189005 -0.013077431 0.004407178 9 8 -0.003189887 0.013081357 0.004400285 10 6 -0.004555225 0.001280106 0.002549730 11 6 0.002730463 -0.001816429 -0.004852750 12 6 0.002728893 0.001817401 -0.004855485 13 6 -0.004554043 -0.001279658 0.002554656 14 1 0.006964691 0.000394988 -0.003532255 15 1 0.006964613 -0.000393666 -0.003532974 16 6 -0.003377679 -0.007549101 0.007595017 17 1 0.005288742 0.001209581 -0.002940459 18 1 -0.003991227 0.000771090 -0.004260892 19 6 -0.003379272 0.007545766 0.007597114 20 1 0.005287507 -0.001208742 -0.002939921 21 1 -0.003991491 -0.000770793 -0.004261100 22 1 -0.000220923 -0.008646740 -0.001013569 23 1 -0.000222152 0.008646965 -0.001010267 ------------------------------------------------------------------- Cartesian Forces: Max 0.023518114 RMS 0.006546792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013034422 RMS 0.003036886 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 0.03111 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06858 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08376 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10366 Eigenvalues --- 0.11512 0.11979 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20784 0.23749 0.24149 Eigenvalues --- 0.25432 0.25787 0.27146 0.27713 0.27808 Eigenvalues --- 0.29934 0.32905 0.32905 0.32938 0.32939 Eigenvalues --- 0.33158 0.33158 0.33287 0.33287 0.33736 Eigenvalues --- 0.33775 0.36143 0.36216 0.36216 0.36269 Eigenvalues --- 0.39159 0.39367 0.50945 RFO step: Lambda=-7.83630698D-03 EMin= 3.62607380D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02395418 RMS(Int)= 0.00060976 Iteration 2 RMS(Cart)= 0.00055082 RMS(Int)= 0.00029807 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07711 -0.00125 0.00000 -0.00361 -0.00361 2.07350 R2 2.07778 -0.00404 0.00000 -0.01170 -0.01170 2.06608 R3 2.71837 -0.01303 0.00000 -0.03305 -0.03291 2.68545 R4 2.71838 -0.01303 0.00000 -0.03304 -0.03291 2.68547 R5 2.94318 -0.00461 0.00000 -0.01538 -0.01520 2.92798 R6 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06639 R7 2.72828 -0.00478 0.00000 -0.01168 -0.01172 2.71656 R8 2.93617 -0.00189 0.00000 -0.00688 -0.00677 2.92940 R9 2.09160 -0.00850 0.00000 -0.02521 -0.02521 2.06639 R10 2.72826 -0.00477 0.00000 -0.01167 -0.01171 2.71655 R11 2.93618 -0.00189 0.00000 -0.00689 -0.00677 2.92940 R12 2.86812 0.00118 0.00000 0.00197 0.00192 2.87004 R13 2.53608 -0.00451 0.00000 -0.01018 -0.01029 2.52579 R14 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R15 2.93041 -0.00016 0.00000 0.00123 0.00115 2.93155 R16 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R17 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R18 2.93039 -0.00016 0.00000 0.00124 0.00116 2.93155 R19 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R20 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R21 2.08775 -0.00608 0.00000 -0.01791 -0.01791 2.06984 R22 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R23 2.91803 0.00363 0.00000 0.01766 0.01742 2.93545 R24 2.08775 -0.00608 0.00000 -0.01791 -0.01791 2.06984 R25 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 A1 2.01671 -0.00807 0.00000 -0.07573 -0.07566 1.94105 A2 1.91187 0.00110 0.00000 0.00982 0.00967 1.92155 A3 1.91183 0.00111 0.00000 0.00985 0.00970 1.92153 A4 1.87344 0.00161 0.00000 0.02232 0.02162 1.89506 A5 1.87345 0.00161 0.00000 0.02232 0.02163 1.89507 A6 1.87085 0.00345 0.00000 0.01788 0.01763 1.88847 A7 1.99175 -0.00099 0.00000 -0.03063 -0.03177 1.95998 A8 1.83646 -0.00158 0.00000 -0.00054 -0.00071 1.83575 A9 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A10 1.81464 0.00220 0.00000 0.04215 0.04283 1.85747 A11 1.95105 -0.00290 0.00000 -0.03699 -0.03840 1.91265 A12 1.95056 0.00339 0.00000 0.03625 0.03615 1.98671 A13 1.99175 -0.00099 0.00000 -0.03064 -0.03177 1.95998 A14 1.83645 -0.00157 0.00000 -0.00053 -0.00070 1.83575 A15 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A16 1.81463 0.00220 0.00000 0.04216 0.04284 1.85746 A17 1.95102 -0.00290 0.00000 -0.03698 -0.03839 1.91262 A18 1.95062 0.00338 0.00000 0.03622 0.03612 1.98674 A19 1.91067 -0.00016 0.00000 -0.00785 -0.00759 1.90308 A20 1.91066 -0.00016 0.00000 -0.00785 -0.00758 1.90308 A21 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A22 2.08003 0.00511 0.00000 0.03290 0.03292 2.11295 A23 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17625 A24 1.84547 0.00091 0.00000 0.01529 0.01531 1.86078 A25 1.90724 -0.00099 0.00000 -0.00712 -0.00714 1.90010 A26 1.92794 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A27 1.87398 0.00148 0.00000 0.01238 0.01240 1.88638 A28 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A29 1.93128 -0.00011 0.00000 0.00328 0.00317 1.93446 A30 1.84544 0.00091 0.00000 0.01531 0.01532 1.86076 A31 1.90727 -0.00099 0.00000 -0.00713 -0.00715 1.90012 A32 1.92794 -0.00022 0.00000 -0.01016 -0.01020 1.91774 A33 1.87398 0.00148 0.00000 0.01237 0.01240 1.88638 A34 1.97473 -0.00102 0.00000 -0.01280 -0.01277 1.96196 A35 1.93127 -0.00011 0.00000 0.00329 0.00318 1.93446 A36 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A37 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17626 A38 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A39 1.90688 0.00013 0.00000 -0.00068 -0.00061 1.90627 A40 1.91164 -0.00082 0.00000 -0.01314 -0.01311 1.89853 A41 1.91981 -0.00144 0.00000 -0.01044 -0.01045 1.90936 A42 1.85906 -0.00024 0.00000 0.00182 0.00168 1.86074 A43 1.93613 0.00126 0.00000 0.01252 0.01242 1.94855 A44 1.92927 0.00113 0.00000 0.00998 0.00989 1.93917 A45 1.91981 -0.00144 0.00000 -0.01044 -0.01045 1.90936 A46 1.90689 0.00013 0.00000 -0.00067 -0.00060 1.90628 A47 1.91164 -0.00082 0.00000 -0.01315 -0.01311 1.89852 A48 1.93613 0.00126 0.00000 0.01252 0.01243 1.94855 A49 1.92928 0.00113 0.00000 0.00997 0.00989 1.93916 A50 1.85905 -0.00024 0.00000 0.00182 0.00168 1.86073 D1 1.75138 0.00344 0.00000 0.02889 0.02901 1.78039 D2 -2.32963 -0.00479 0.00000 -0.04395 -0.04439 -2.37402 D3 -0.32159 -0.00047 0.00000 0.00147 0.00128 -0.32030 D4 -1.75148 -0.00344 0.00000 -0.02885 -0.02897 -1.78045 D5 2.32954 0.00480 0.00000 0.04397 0.04441 2.37395 D6 0.32151 0.00047 0.00000 -0.00145 -0.00126 0.32025 D7 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D8 1.97781 0.00120 0.00000 0.03529 0.03512 2.01293 D9 -2.20461 0.00444 0.00000 0.07610 0.07576 -2.12885 D10 -1.97800 -0.00120 0.00000 -0.03525 -0.03508 -2.01309 D11 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 D12 2.10065 0.00324 0.00000 0.04083 0.04067 2.14132 D13 2.20449 -0.00444 0.00000 -0.07609 -0.07575 2.12873 D14 -2.10080 -0.00324 0.00000 -0.04081 -0.04064 -2.14144 D15 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D16 -0.19553 0.00027 0.00000 0.00328 0.00314 -0.19240 D17 -2.29466 0.00108 0.00000 0.01869 0.01953 -2.27513 D18 1.88124 0.00143 0.00000 0.01812 0.01819 1.89943 D19 -0.97650 0.00051 0.00000 0.00046 0.00032 -0.97618 D20 1.03565 0.00223 0.00000 0.01940 0.01931 1.05496 D21 -3.11890 0.00130 0.00000 0.01225 0.01217 -3.10673 D22 1.25097 -0.00280 0.00000 -0.07071 -0.07021 1.18076 D23 -3.02006 -0.00107 0.00000 -0.05177 -0.05121 -3.07128 D24 -0.89143 -0.00201 0.00000 -0.05892 -0.05836 -0.94979 D25 -3.00638 0.00027 0.00000 -0.01836 -0.01858 -3.02497 D26 -0.99423 0.00199 0.00000 0.00057 0.00042 -0.99382 D27 1.13440 0.00105 0.00000 -0.00657 -0.00673 1.12767 D28 0.19571 -0.00027 0.00000 -0.00332 -0.00318 0.19253 D29 2.29484 -0.00108 0.00000 -0.01873 -0.01957 2.27526 D30 -1.88109 -0.00143 0.00000 -0.01816 -0.01823 -1.89931 D31 0.97656 -0.00051 0.00000 -0.00046 -0.00032 0.97625 D32 -1.03559 -0.00223 0.00000 -0.01939 -0.01931 -1.05490 D33 3.11896 -0.00130 0.00000 -0.01226 -0.01218 3.10678 D34 -1.25089 0.00280 0.00000 0.07070 0.07020 -1.18068 D35 3.02015 0.00107 0.00000 0.05177 0.05121 3.07136 D36 0.89151 0.00201 0.00000 0.05890 0.05834 0.94985 D37 3.00647 -0.00027 0.00000 0.01836 0.01858 3.02505 D38 0.99432 -0.00199 0.00000 -0.00058 -0.00042 0.99390 D39 -1.13432 -0.00105 0.00000 0.00656 0.00672 -1.12760 D40 1.03102 -0.00086 0.00000 -0.00291 -0.00267 1.02834 D41 -1.00379 -0.00087 0.00000 -0.00807 -0.00816 -1.01194 D42 -3.13985 -0.00112 0.00000 -0.01273 -0.01262 3.13072 D43 -2.12572 -0.00019 0.00000 0.00160 0.00182 -2.12390 D44 2.12267 -0.00019 0.00000 -0.00356 -0.00366 2.11900 D45 -0.01340 -0.00044 0.00000 -0.00822 -0.00812 -0.02152 D46 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D47 3.12518 0.00084 0.00000 0.00552 0.00532 3.13050 D48 -3.12518 -0.00084 0.00000 -0.00553 -0.00532 -3.13051 D49 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D50 1.09035 -0.00047 0.00000 -0.00673 -0.00675 1.08360 D51 3.12056 -0.00115 0.00000 -0.01236 -0.01241 3.10815 D52 -1.03886 -0.00120 0.00000 -0.01516 -0.01508 -1.05394 D53 3.08413 0.00087 0.00000 0.01412 0.01415 3.09828 D54 -1.16885 0.00020 0.00000 0.00849 0.00849 -1.16036 D55 0.95492 0.00015 0.00000 0.00569 0.00582 0.96074 D56 -1.03626 0.00053 0.00000 0.00854 0.00859 -1.02768 D57 0.99394 -0.00015 0.00000 0.00291 0.00293 0.99687 D58 3.11771 -0.00019 0.00000 0.00011 0.00026 3.11797 D59 -1.03106 0.00087 0.00000 0.00294 0.00271 -1.02835 D60 2.12572 0.00019 0.00000 -0.00161 -0.00183 2.12389 D61 1.00376 0.00087 0.00000 0.00810 0.00819 1.01195 D62 -2.12265 0.00019 0.00000 0.00355 0.00365 -2.11899 D63 3.13982 0.00112 0.00000 0.01276 0.01265 -3.13071 D64 0.01341 0.00044 0.00000 0.00821 0.00812 0.02153 D65 1.03882 0.00120 0.00000 0.01518 0.01511 1.05392 D66 -1.09040 0.00047 0.00000 0.00675 0.00677 -1.08363 D67 -3.12059 0.00115 0.00000 0.01237 0.01243 -3.10817 D68 -0.95494 -0.00015 0.00000 -0.00567 -0.00581 -0.96075 D69 -3.08415 -0.00087 0.00000 -0.01411 -0.01414 -3.09829 D70 1.16883 -0.00020 0.00000 -0.00848 -0.00848 1.16035 D71 -3.11774 0.00019 0.00000 -0.00008 -0.00023 -3.11798 D72 1.03623 -0.00053 0.00000 -0.00852 -0.00857 1.02766 D73 -0.99397 0.00015 0.00000 -0.00289 -0.00291 -0.99688 D74 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D75 2.11177 0.00002 0.00000 0.00040 0.00032 2.11209 D76 -2.11321 0.00123 0.00000 0.01679 0.01683 -2.09638 D77 -2.11173 -0.00002 0.00000 -0.00042 -0.00035 -2.11207 D78 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D79 2.05823 0.00121 0.00000 0.01639 0.01650 2.07473 D80 2.11324 -0.00123 0.00000 -0.01682 -0.01686 2.09639 D81 -2.05819 -0.00121 0.00000 -0.01640 -0.01651 -2.07471 D82 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.013034 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.134677 0.001800 NO RMS Displacement 0.023991 0.001200 NO Predicted change in Energy=-4.222487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312801 -0.000011 0.309610 2 6 0 -0.431559 -0.774663 -0.821598 3 6 0 -0.431566 0.774758 -0.821505 4 1 0 -2.190792 -0.000034 1.400053 5 1 0 -0.413208 -1.189507 -1.833172 6 1 0 -0.413145 1.189728 -1.833025 7 1 0 -3.369708 -0.000019 0.029778 8 8 0 -1.696089 1.151156 -0.250705 9 8 0 -1.696038 -1.151142 -0.250740 10 6 0 2.022060 -0.668217 -0.665174 11 6 0 0.793879 -1.291921 -0.025491 12 6 0 0.793834 1.291929 -0.025282 13 6 0 2.022040 0.668373 -0.665064 14 1 0 2.819177 -1.286738 -1.069242 15 1 0 2.819138 1.286987 -1.069025 16 6 0 0.697365 -0.776804 1.434613 17 1 0 -0.207876 -1.180847 1.900442 18 1 0 1.545206 -1.171092 2.004208 19 6 0 0.697339 0.776571 1.434736 20 1 0 -0.207908 1.180513 1.900645 21 1 0 1.545172 1.170795 2.004388 22 1 0 0.819714 2.384884 -0.051081 23 1 0 0.819801 -2.384871 -0.051467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.327829 0.000000 3 C 2.327818 1.549421 0.000000 4 H 1.097248 2.937803 2.937771 0.000000 5 H 3.100785 1.093487 2.209557 3.876647 0.000000 6 H 3.100815 2.209560 1.093486 3.876642 2.379235 7 H 1.093324 3.155572 3.155574 1.807622 3.691390 8 O 1.421082 2.373549 1.437535 2.072432 3.103013 9 O 1.421088 1.437540 2.373553 2.072426 2.037453 10 C 4.493076 2.460904 2.850772 4.739173 2.750725 11 C 3.381240 1.550174 2.531109 3.550973 2.176064 12 C 3.381190 2.531108 1.550174 3.550879 3.298930 13 C 4.493059 2.850790 2.460889 4.739138 3.278204 14 H 5.467549 3.300126 3.857261 5.731737 3.322853 15 H 5.467523 3.857286 3.300109 5.731681 4.143066 16 C 3.306077 2.522888 2.961739 2.990989 3.475933 17 H 2.890646 2.761254 3.359081 2.361496 3.739266 18 H 4.373479 3.471302 3.959623 3.961573 4.308272 19 C 3.306045 2.961719 2.522905 2.990923 3.972153 20 H 2.890606 3.359068 2.761296 2.361379 4.427248 21 H 4.373445 3.959605 3.471312 3.961501 4.912549 22 H 3.953539 3.484554 2.179853 4.105700 4.179977 23 H 3.953622 2.179856 3.484556 4.105853 2.474606 6 7 8 9 10 6 H 0.000000 7 H 3.691450 0.000000 8 O 2.037442 2.050580 0.000000 9 O 3.103081 2.050597 2.302299 0.000000 10 C 3.278119 5.477282 4.160113 3.772164 0.000000 11 C 3.298889 4.359762 3.495610 2.504045 1.518760 12 C 2.176046 4.359730 2.504067 3.495553 2.400037 13 C 2.750649 5.477272 3.772169 4.160096 1.336591 14 H 4.142964 6.416057 5.196244 4.590805 1.086846 15 H 3.322771 6.416040 4.590793 5.196237 2.149710 16 C 3.972145 4.372418 3.505132 2.951088 2.485098 17 H 4.427249 3.858876 3.504348 2.615931 3.437702 18 H 4.912532 5.424589 4.580771 3.948525 2.757875 19 C 3.475936 4.372399 2.951190 3.505020 2.872616 20 H 3.739318 3.858857 2.616076 3.504226 3.869624 21 H 4.308259 5.424568 3.948620 4.580659 3.276575 22 H 2.474603 4.821365 2.809128 4.344232 3.338289 23 H 4.179935 4.821421 4.344293 2.809135 2.183795 11 12 13 14 15 11 C 0.000000 12 C 2.583850 0.000000 13 C 2.400039 1.518760 0.000000 14 H 2.278437 3.441132 2.149709 0.000000 15 H 3.441134 2.278439 1.086845 2.573725 0.000000 16 C 1.551311 2.533822 2.872619 3.321356 3.876771 17 H 2.173723 3.290358 3.869620 4.241849 4.906196 18 H 2.167665 3.278699 3.276586 3.329035 4.136402 19 C 2.533820 1.551308 2.485095 3.876770 3.321351 20 H 3.290366 2.173728 3.437705 4.906200 4.241850 21 H 3.278692 2.167658 2.757862 4.136394 3.329017 22 H 3.676985 1.093566 2.183798 4.302942 2.497856 23 H 1.093565 3.676985 3.338290 2.497852 4.302942 16 17 18 19 20 16 C 0.000000 17 H 1.095313 0.000000 18 H 1.094868 1.756177 0.000000 19 C 1.553375 2.206305 2.199220 0.000000 20 H 2.206308 2.361359 2.934992 1.095314 0.000000 21 H 2.199218 2.934996 2.341887 1.094868 1.756174 22 H 3.495501 4.192710 4.170794 2.193011 2.513116 23 H 2.193012 2.513114 2.495049 3.495499 4.192718 21 22 23 21 H 0.000000 22 H 2.495046 0.000000 23 H 4.170786 4.769755 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 -2.307023 -0.000016 0.307107 2 6 0 -0.426046 -0.774669 -0.824541 3 6 0 -0.426057 0.774752 -0.824458 4 1 0 -2.184755 -0.000031 1.397522 5 1 0 -0.407933 -1.189520 -1.836116 6 1 0 -0.407877 1.189715 -1.835985 7 1 0 -3.363996 -0.000028 0.027526 8 8 0 -1.690446 1.151150 -0.253361 9 8 0 -1.690389 -1.151149 -0.253381 10 6 0 2.027610 -0.668216 -0.668699 11 6 0 0.799581 -1.291919 -0.028721 12 6 0 0.799530 1.291931 -0.028529 13 6 0 2.027586 0.668374 -0.668598 14 1 0 2.824632 -1.286737 -1.072952 15 1 0 2.824587 1.286987 -1.072752 16 6 0 0.703413 -0.776792 1.431402 17 1 0 -0.201717 -1.180835 1.897449 18 1 0 1.551389 -1.171075 2.000799 19 6 0 0.703382 0.776583 1.431515 20 1 0 -0.201756 1.180525 1.897636 21 1 0 1.551349 1.170812 2.000964 22 1 0 0.825400 2.384886 -0.054341 23 1 0 0.825501 -2.384869 -0.054696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132194 1.1748873 1.0760143 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 675.8512416551 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_PRODUCTEXOB3LYPXXY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000252 -0.000001 Ang= 0.03 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) = -500.584500982 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.008460582 -0.000001150 -0.007939865 2 6 -0.004580539 -0.002798327 0.001428559 3 6 -0.004579109 0.002798097 0.001426478 4 1 -0.001890066 0.000000049 0.002511916 5 1 0.000661236 0.000470646 -0.000633539 6 1 0.000660416 -0.000471321 -0.000633784 7 1 -0.002138345 -0.000000826 0.001955568 8 8 0.002391003 -0.005020538 0.000424141 9 8 0.002389269 0.005022930 0.000421915 10 6 -0.002336208 -0.003877052 0.000503732 11 6 0.000826418 -0.000366817 -0.001054962 12 6 0.000826548 0.000367676 -0.001055604 13 6 -0.002336457 0.003876906 0.000505597 14 1 0.000593037 0.000880933 -0.000152322 15 1 0.000592920 -0.000880953 -0.000152810 16 6 0.000467702 -0.000844684 0.001461611 17 1 -0.000188223 0.000446037 -0.000571327 18 1 0.000096781 0.000523265 0.000120612 19 6 0.000467511 0.000844449 0.001463020 20 1 -0.000187976 -0.000446141 -0.000571954 21 1 0.000096679 -0.000523100 0.000120850 22 1 -0.000146452 0.000327051 0.000211080 23 1 -0.000146726 -0.000327132 0.000211088 ------------------------------------------------------------------- Cartesian Forces: Max 0.008460582 RMS 0.002202711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005123070 RMS 0.000932219 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 8.6887D-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 0.02882 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 0.08190 Eigenvalues --- 0.08430 0.08831 0.09160 0.10046 0.10241 Eigenvalues --- 0.11750 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16328 0.19021 0.20795 0.23706 0.24191 Eigenvalues --- 0.25247 0.25776 0.27139 0.27760 0.27794 Eigenvalues --- 0.29958 0.32055 0.32905 0.32923 0.32938 Eigenvalues --- 0.33107 0.33158 0.33250 0.33287 0.33738 Eigenvalues --- 0.34359 0.35018 0.36140 0.36216 0.36267 Eigenvalues --- 0.39368 0.39480 0.51662 RFO step: Lambda=-5.95164032D-04 EMin= 3.65467905D-03 Quartic linear search produced a step of 0.10574. Iteration 1 RMS(Cart)= 0.00906073 RMS(Int)= 0.00009161 Iteration 2 RMS(Cart)= 0.00007584 RMS(Int)= 0.00004028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07350 0.00229 -0.00038 0.00758 0.00720 2.08070 R2 2.06608 0.00157 -0.00124 0.00548 0.00424 2.07033 R3 2.68545 -0.00401 -0.00348 -0.01166 -0.01510 2.67035 R4 2.68547 -0.00402 -0.00348 -0.01167 -0.01511 2.67036 R5 2.92798 0.00059 -0.00161 0.00649 0.00488 2.93286 R6 2.06639 0.00042 -0.00267 0.00217 -0.00050 2.06589 R7 2.71656 -0.00512 -0.00124 -0.01363 -0.01488 2.70167 R8 2.92940 -0.00015 -0.00072 -0.00014 -0.00084 2.92857 R9 2.06639 0.00042 -0.00267 0.00217 -0.00050 2.06589 R10 2.71655 -0.00512 -0.00124 -0.01363 -0.01488 2.70167 R11 2.92940 -0.00015 -0.00072 -0.00013 -0.00084 2.92857 R12 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R13 2.52579 0.00265 -0.00109 0.00539 0.00430 2.53009 R14 2.05384 -0.00001 0.00173 -0.00052 0.00121 2.05505 R15 2.93155 0.00115 0.00012 0.00434 0.00445 2.93600 R16 2.06654 0.00032 -0.00271 0.00185 -0.00087 2.06567 R17 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R18 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R19 2.06654 0.00032 -0.00271 0.00185 -0.00087 2.06567 R20 2.05384 -0.00001 0.00173 -0.00052 0.00121 2.05505 R21 2.06984 -0.00025 -0.00189 -0.00030 -0.00219 2.06765 R22 2.06900 -0.00005 -0.00174 0.00033 -0.00141 2.06759 R23 2.93545 0.00055 0.00184 0.00092 0.00272 2.93818 R24 2.06984 -0.00025 -0.00189 -0.00030 -0.00219 2.06765 R25 2.06900 -0.00005 -0.00174 0.00033 -0.00141 2.06759 A1 1.94105 -0.00226 -0.00800 -0.02237 -0.03035 1.91070 A2 1.92155 0.00034 0.00102 0.00511 0.00608 1.92763 A3 1.92153 0.00034 0.00103 0.00511 0.00608 1.92761 A4 1.89506 0.00029 0.00229 0.00477 0.00692 1.90197 A5 1.89507 0.00029 0.00229 0.00476 0.00691 1.90198 A6 1.88847 0.00109 0.00186 0.00326 0.00505 1.89352 A7 1.95998 -0.00020 -0.00336 -0.00305 -0.00652 1.95346 A8 1.83575 -0.00052 -0.00008 -0.00250 -0.00262 1.83313 A9 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91228 A10 1.85747 0.00069 0.00453 0.00829 0.01290 1.87038 A11 1.91265 0.00003 -0.00406 0.00248 -0.00175 1.91090 A12 1.98671 -0.00029 0.00382 -0.00723 -0.00341 1.98330 A13 1.95998 -0.00020 -0.00336 -0.00305 -0.00652 1.95347 A14 1.83575 -0.00052 -0.00007 -0.00251 -0.00262 1.83313 A15 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91228 A16 1.85746 0.00069 0.00453 0.00829 0.01291 1.87037 A17 1.91262 0.00003 -0.00406 0.00249 -0.00174 1.91089 A18 1.98674 -0.00029 0.00382 -0.00724 -0.00342 1.98332 A19 1.90308 -0.00005 -0.00080 -0.00130 -0.00207 1.90100 A20 1.90308 -0.00005 -0.00080 -0.00131 -0.00207 1.90100 A21 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A22 2.11295 0.00103 0.00348 0.00500 0.00848 2.12143 A23 2.17625 -0.00116 -0.00285 -0.00803 -0.01089 2.16537 A24 1.86078 -0.00064 0.00162 -0.00654 -0.00493 1.85585 A25 1.90010 0.00006 -0.00075 -0.00002 -0.00077 1.89933 A26 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A27 1.88638 0.00005 0.00131 -0.00058 0.00073 1.88711 A28 1.96196 0.00033 -0.00135 0.00450 0.00316 1.96511 A29 1.93446 -0.00006 0.00034 -0.00009 0.00022 1.93468 A30 1.86076 -0.00064 0.00162 -0.00653 -0.00492 1.85584 A31 1.90012 0.00006 -0.00076 -0.00003 -0.00078 1.89934 A32 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91903 A33 1.88638 0.00005 0.00131 -0.00058 0.00073 1.88711 A34 1.96196 0.00033 -0.00135 0.00450 0.00316 1.96511 A35 1.93446 -0.00006 0.00034 -0.00009 0.00022 1.93468 A36 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99626 A37 2.17626 -0.00116 -0.00285 -0.00803 -0.01089 2.16537 A38 2.11295 0.00103 0.00348 0.00500 0.00848 2.12143 A39 1.90627 -0.00025 -0.00006 -0.00452 -0.00459 1.90168 A40 1.89853 0.00036 -0.00139 0.00604 0.00466 1.90319 A41 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A42 1.86074 0.00028 0.00018 0.00473 0.00490 1.86564 A43 1.94855 -0.00018 0.00131 -0.00538 -0.00409 1.94447 A44 1.93917 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A45 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A46 1.90628 -0.00025 -0.00006 -0.00453 -0.00459 1.90169 A47 1.89852 0.00036 -0.00139 0.00604 0.00466 1.90319 A48 1.94855 -0.00018 0.00131 -0.00538 -0.00409 1.94447 A49 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A50 1.86073 0.00028 0.00018 0.00473 0.00490 1.86564 D1 1.78039 0.00102 0.00307 -0.00107 0.00204 1.78242 D2 -2.37402 -0.00137 -0.00469 -0.02243 -0.02722 -2.40124 D3 -0.32030 -0.00026 0.00014 -0.01236 -0.01227 -0.33258 D4 -1.78045 -0.00102 -0.00306 0.00110 -0.00201 -1.78246 D5 2.37395 0.00137 0.00470 0.02246 0.02725 2.40120 D6 0.32025 0.00026 -0.00013 0.01239 0.01230 0.33254 D7 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D8 2.01293 0.00042 0.00371 0.00692 0.01062 2.02355 D9 -2.12885 -0.00009 0.00801 -0.00228 0.00569 -2.12316 D10 -2.01309 -0.00042 -0.00371 -0.00685 -0.01054 -2.02363 D11 -0.00008 0.00000 0.00000 0.00003 0.00004 -0.00004 D12 2.14132 -0.00050 0.00430 -0.00917 -0.00489 2.13643 D13 2.12873 0.00009 -0.00801 0.00234 -0.00563 2.12310 D14 -2.14144 0.00050 -0.00430 0.00923 0.00495 -2.13650 D15 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D16 -0.19240 0.00002 0.00033 -0.00673 -0.00639 -0.19879 D17 -2.27513 0.00018 0.00207 -0.00596 -0.00378 -2.27891 D18 1.89943 -0.00016 0.00192 -0.01039 -0.00844 1.89099 D19 -0.97618 -0.00008 0.00003 0.00051 0.00052 -0.97567 D20 1.05496 -0.00034 0.00204 -0.00365 -0.00161 1.05335 D21 -3.10673 -0.00023 0.00129 -0.00230 -0.00102 -3.10775 D22 1.18076 -0.00014 -0.00742 -0.00054 -0.00791 1.17285 D23 -3.07128 -0.00039 -0.00542 -0.00469 -0.01004 -3.08132 D24 -0.94979 -0.00028 -0.00617 -0.00334 -0.00945 -0.95924 D25 -3.02497 0.00057 -0.00196 0.00704 0.00506 -3.01990 D26 -0.99382 0.00031 0.00004 0.00289 0.00293 -0.99089 D27 1.12767 0.00042 -0.00071 0.00424 0.00352 1.13120 D28 0.19253 -0.00002 -0.00034 0.00667 0.00633 0.19886 D29 2.27526 -0.00018 -0.00207 0.00590 0.00371 2.27898 D30 -1.89931 0.00016 -0.00193 0.01034 0.00838 -1.89093 D31 0.97625 0.00008 -0.00003 -0.00054 -0.00055 0.97570 D32 -1.05490 0.00034 -0.00204 0.00361 0.00158 -1.05332 D33 3.10678 0.00023 -0.00129 0.00227 0.00100 3.10778 D34 -1.18068 0.00014 0.00742 0.00050 0.00787 -1.17281 D35 3.07136 0.00039 0.00541 0.00465 0.01000 3.08135 D36 0.94985 0.00028 0.00617 0.00331 0.00941 0.95927 D37 3.02505 -0.00057 0.00196 -0.00709 -0.00511 3.01994 D38 0.99390 -0.00031 -0.00004 -0.00293 -0.00298 0.99093 D39 -1.12760 -0.00042 0.00071 -0.00428 -0.00356 -1.13116 D40 1.02834 0.00004 -0.00028 0.00063 0.00039 1.02873 D41 -1.01194 0.00027 -0.00086 0.00433 0.00346 -1.00848 D42 3.13072 0.00010 -0.00133 0.00192 0.00060 3.13133 D43 -2.12390 -0.00013 0.00019 -0.00559 -0.00539 -2.12929 D44 2.11900 0.00011 -0.00039 -0.00189 -0.00231 2.11669 D45 -0.02152 -0.00006 -0.00086 -0.00430 -0.00517 -0.02669 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.13050 -0.00016 0.00056 -0.00638 -0.00579 3.12470 D48 -3.13051 0.00016 -0.00056 0.00639 0.00580 -3.12470 D49 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D50 1.08360 0.00012 -0.00071 -0.00482 -0.00553 1.07807 D51 3.10815 0.00051 -0.00131 0.00169 0.00037 3.10851 D52 -1.05394 0.00043 -0.00159 0.00334 0.00175 -1.05218 D53 3.09828 -0.00058 0.00150 -0.01286 -0.01136 3.08692 D54 -1.16036 -0.00019 0.00090 -0.00635 -0.00546 -1.16582 D55 0.96074 -0.00027 0.00062 -0.00470 -0.00407 0.95667 D56 -1.02768 -0.00018 0.00091 -0.00769 -0.00677 -1.03445 D57 0.99687 0.00022 0.00031 -0.00118 -0.00087 0.99600 D58 3.11797 0.00014 0.00003 0.00047 0.00051 3.11849 D59 -1.02835 -0.00004 0.00029 -0.00063 -0.00038 -1.02873 D60 2.12389 0.00013 -0.00019 0.00560 0.00539 2.12928 D61 1.01195 -0.00027 0.00087 -0.00433 -0.00346 1.00849 D62 -2.11899 -0.00011 0.00039 0.00189 0.00230 -2.11669 D63 -3.13071 -0.00010 0.00134 -0.00192 -0.00060 -3.13132 D64 0.02153 0.00006 0.00086 0.00430 0.00516 0.02669 D65 1.05392 -0.00043 0.00160 -0.00334 -0.00175 1.05218 D66 -1.08363 -0.00012 0.00072 0.00483 0.00555 -1.07808 D67 -3.10817 -0.00051 0.00131 -0.00168 -0.00036 -3.10852 D68 -0.96075 0.00027 -0.00061 0.00470 0.00407 -0.95668 D69 -3.09829 0.00058 -0.00150 0.01286 0.01136 -3.08693 D70 1.16035 0.00019 -0.00090 0.00635 0.00546 1.16581 D71 -3.11798 -0.00014 -0.00002 -0.00047 -0.00051 -3.11849 D72 1.02766 0.00018 -0.00091 0.00770 0.00678 1.03444 D73 -0.99688 -0.00022 -0.00031 0.00119 0.00088 -0.99600 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.11209 -0.00036 0.00003 -0.00772 -0.00769 2.10440 D76 -2.09638 -0.00033 0.00178 -0.00716 -0.00537 -2.10175 D77 -2.11207 0.00036 -0.00004 0.00771 0.00768 -2.10439 D78 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D79 2.07473 0.00003 0.00175 0.00055 0.00231 2.07704 D80 2.09639 0.00033 -0.00178 0.00716 0.00537 2.10175 D81 -2.07471 -0.00003 -0.00175 -0.00056 -0.00232 -2.07703 D82 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.005123 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.060324 0.001800 NO RMS Displacement 0.009076 0.001200 NO Predicted change in Energy=-3.421599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291854 -0.000026 0.310016 2 6 0 -0.431790 -0.775948 -0.825309 3 6 0 -0.431798 0.776056 -0.825203 4 1 0 -2.169599 -0.000080 1.404265 5 1 0 -0.405173 -1.184085 -1.839139 6 1 0 -0.405149 1.184332 -1.838977 7 1 0 -3.358912 -0.000029 0.061700 8 8 0 -1.688858 1.146766 -0.253971 9 8 0 -1.688822 -1.146754 -0.254071 10 6 0 2.014205 -0.669362 -0.666185 11 6 0 0.790787 -1.294973 -0.026817 12 6 0 0.790756 1.294987 -0.026616 13 6 0 2.014191 0.669505 -0.666079 14 1 0 2.819540 -1.278481 -1.069964 15 1 0 2.819511 1.278705 -1.069763 16 6 0 0.691317 -0.777516 1.434766 17 1 0 -0.218874 -1.176967 1.892111 18 1 0 1.534965 -1.169727 2.010549 19 6 0 0.691299 0.777301 1.434886 20 1 0 -0.218897 1.176662 1.892301 21 1 0 1.534940 1.169443 2.010727 22 1 0 0.816095 2.387518 -0.051478 23 1 0 0.816155 -2.387499 -0.051847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313192 0.000000 3 C 2.313187 1.552004 0.000000 4 H 1.101058 2.931374 2.931360 0.000000 5 H 3.095227 1.093223 2.207018 3.877466 0.000000 6 H 3.095244 2.207019 1.093223 3.877465 2.368417 7 H 1.095570 3.155453 3.155456 1.793584 3.706718 8 O 1.413088 2.367167 1.429662 2.072707 3.097334 9 O 1.413091 1.429664 2.367171 2.072700 2.039997 10 C 4.465773 2.453482 2.845603 4.715816 2.737545 11 C 3.360509 1.549732 2.534028 3.533926 2.174196 12 C 3.360486 2.534028 1.549732 3.533882 3.295646 13 C 4.465765 2.845612 2.453474 4.715800 3.265760 14 H 5.446572 3.299021 3.853859 5.713810 3.316522 15 H 5.446559 3.853870 3.299012 5.713784 4.129875 16 C 3.281594 2.523748 2.963517 2.964823 3.476499 17 H 2.861025 2.755089 3.353123 2.329890 3.735905 18 H 4.347938 3.473510 3.961783 3.931851 4.310968 19 C 3.281581 2.963509 2.523757 2.964793 3.970960 20 H 2.861009 3.353119 2.755112 2.329837 4.419443 21 H 4.347923 3.961776 3.473516 3.931818 4.911681 22 H 3.935784 3.487627 2.180068 4.090743 4.176551 23 H 3.935822 2.180070 3.487628 4.090814 2.476744 6 7 8 9 10 6 H 0.000000 7 H 3.706751 0.000000 8 O 2.039992 2.050334 0.000000 9 O 3.097371 2.050340 2.293521 0.000000 10 C 3.265715 5.463352 4.144988 3.756348 0.000000 11 C 3.295624 4.347956 3.487453 2.494408 1.515563 12 C 2.174186 4.347943 2.494423 3.487426 2.400946 13 C 2.737506 5.463348 3.756353 4.144979 1.338867 14 H 4.129824 6.410022 5.183949 4.583488 1.087486 15 H 3.316478 6.410015 4.583484 5.183944 2.146243 16 C 3.970954 4.346740 3.495701 2.941694 2.485101 17 H 4.419440 3.820396 3.488016 2.601491 3.433538 18 H 4.911668 5.395947 4.570255 3.939776 2.764949 19 C 3.476499 4.346733 2.941749 3.495645 2.873572 20 H 3.735931 3.820392 2.601569 3.487958 3.865282 21 H 4.310961 5.395939 3.939828 4.570199 3.282798 22 H 2.476740 4.810808 2.802723 4.336672 3.340336 23 H 4.176529 4.810831 4.336701 2.802722 2.182826 11 12 13 14 15 11 C 0.000000 12 C 2.589959 0.000000 13 C 2.400947 1.515564 0.000000 14 H 2.281286 3.439081 2.146243 0.000000 15 H 3.439081 2.281287 1.087486 2.557186 0.000000 16 C 1.553667 2.537871 2.873572 3.324751 3.876844 17 H 2.171549 3.288072 3.865278 4.244544 4.902531 18 H 2.172636 3.283093 3.282799 3.339389 4.139227 19 C 2.537871 1.553665 2.485099 3.876844 3.324749 20 H 3.288078 2.171552 3.433540 4.902534 4.244545 21 H 3.283093 2.172634 2.764944 4.139225 3.339383 22 H 3.682660 1.093108 2.182828 4.300075 2.506002 23 H 1.093107 3.682660 3.340336 2.506000 4.300075 16 17 18 19 20 16 C 0.000000 17 H 1.094154 0.000000 18 H 1.094120 1.757848 0.000000 19 C 1.554816 2.203777 2.198654 0.000000 20 H 2.203778 2.353629 2.931818 1.094155 0.000000 21 H 2.198654 2.931821 2.339170 1.094120 1.757846 22 H 3.498846 4.189779 4.174053 2.194914 2.513097 23 H 2.194914 2.513095 2.500627 3.498846 4.189784 21 22 23 21 H 0.000000 22 H 2.500627 0.000000 23 H 4.174051 4.775017 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 -2.286858 -0.000007 0.306000 2 6 0 -0.425693 -0.775981 -0.827482 3 6 0 -0.425697 0.776023 -0.827441 4 1 0 -2.165668 -0.000016 1.400368 5 1 0 -0.398092 -1.184160 -1.841270 6 1 0 -0.398060 1.184257 -1.841205 7 1 0 -3.353674 -0.000016 0.056647 8 8 0 -1.683311 1.146761 -0.257446 9 8 0 -1.683281 -1.146760 -0.257452 10 6 0 2.020147 -0.669396 -0.665985 11 6 0 0.796105 -1.294977 -0.027781 12 6 0 0.796082 1.294983 -0.027686 13 6 0 2.020136 0.669471 -0.665934 14 1 0 2.825872 -1.278534 -1.068955 15 1 0 2.825851 1.278652 -1.068859 16 6 0 0.695215 -0.777459 1.433683 17 1 0 -0.215421 -1.176889 1.890159 18 1 0 1.538302 -1.169650 2.010302 19 6 0 0.695202 0.777357 1.433739 20 1 0 -0.215437 1.176740 1.890252 21 1 0 1.538284 1.169521 2.010385 22 1 0 0.821448 2.387512 -0.052569 23 1 0 0.821494 -2.387504 -0.052742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116127 1.1830374 1.0837281 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 677.1238180359 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_PRODUCTEXOB3LYPXXY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000775 0.000003 Ang= 0.09 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) = -500.584850150 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 -0.000286443 -0.000000979 -0.000575308 2 6 -0.000802420 -0.001271848 0.000983850 3 6 -0.000802118 0.001270941 0.000982976 4 1 0.000043913 0.000000462 0.000824837 5 1 -0.000139306 -0.000282906 -0.000627219 6 1 -0.000139823 0.000282756 -0.000627575 7 1 -0.000837638 -0.000000097 0.000007524 8 8 0.000549769 -0.001260309 -0.000667242 9 8 0.000549194 0.001261683 -0.000669016 10 6 0.000028063 -0.001073443 0.000235625 11 6 0.001111015 0.000598825 -0.000412507 12 6 0.001110935 -0.000598322 -0.000412911 13 6 0.000027872 0.001073510 0.000235932 14 1 -0.000190205 0.000435575 0.000046015 15 1 -0.000190206 -0.000435560 0.000045952 16 6 0.000146591 0.000263452 -0.000116424 17 1 -0.000332731 -0.000114956 0.000194223 18 1 0.000318566 0.000008119 0.000063396 19 6 0.000146295 -0.000263320 -0.000115830 20 1 -0.000332723 0.000114772 0.000193817 21 1 0.000318587 -0.000008283 0.000063350 22 1 -0.000148513 0.000607279 0.000173339 23 1 -0.000148673 -0.000607349 0.000173196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271848 RMS 0.000563354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843079 RMS 0.000283510 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= 8.53D-02 DXNew= 8.4853D-01 2.5598D-01 Trust test= 1.02D+00 RLast= 8.53D-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 0.04973 Eigenvalues --- 0.05200 0.05205 0.05546 0.06555 0.06885 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08199 Eigenvalues --- 0.08460 0.08763 0.08871 0.10193 0.10269 Eigenvalues --- 0.11831 0.12032 0.12238 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20802 0.23682 0.24185 Eigenvalues --- 0.25478 0.25785 0.27286 0.27767 0.27806 Eigenvalues --- 0.30070 0.32625 0.32905 0.32938 0.32939 Eigenvalues --- 0.33110 0.33158 0.33253 0.33287 0.33734 Eigenvalues --- 0.34299 0.35732 0.36103 0.36216 0.36761 Eigenvalues --- 0.38194 0.39348 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.66769890D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02716 -0.02716 Iteration 1 RMS(Cart)= 0.00481666 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00001010 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 2.08070 0.00082 0.00020 0.00283 0.00302 2.08372 R2 2.07033 0.00081 0.00012 0.00258 0.00270 2.07302 R3 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R4 2.67036 -0.00015 -0.00041 -0.00142 -0.00183 2.66853 R5 2.93286 0.00083 0.00013 0.00307 0.00320 2.93607 R6 2.06589 0.00068 -0.00001 0.00188 0.00187 2.06776 R7 2.70167 -0.00041 -0.00040 -0.00196 -0.00236 2.69931 R8 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R9 2.06589 0.00068 -0.00001 0.00188 0.00187 2.06776 R10 2.70167 -0.00041 -0.00040 -0.00196 -0.00236 2.69931 R11 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R12 2.86400 -0.00029 -0.00016 -0.00112 -0.00128 2.86272 R13 2.53009 0.00053 0.00012 0.00130 0.00141 2.53151 R14 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R15 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R16 2.06567 0.00060 -0.00002 0.00160 0.00157 2.06725 R17 2.86400 -0.00029 -0.00016 -0.00112 -0.00128 2.86272 R18 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R19 2.06567 0.00060 -0.00002 0.00160 0.00157 2.06725 R20 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R21 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R22 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R23 2.93818 -0.00005 0.00007 -0.00017 -0.00010 2.93808 R24 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R25 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 A1 1.91070 -0.00013 -0.00082 -0.00284 -0.00366 1.90704 A2 1.92763 0.00015 0.00017 0.00036 0.00052 1.92815 A3 1.92761 0.00015 0.00017 0.00036 0.00053 1.92814 A4 1.90197 0.00033 0.00019 0.00262 0.00281 1.90478 A5 1.90198 0.00033 0.00019 0.00262 0.00280 1.90478 A6 1.89352 -0.00082 0.00014 -0.00303 -0.00289 1.89063 A7 1.95346 0.00017 -0.00018 -0.00120 -0.00138 1.95208 A8 1.83313 -0.00041 -0.00007 -0.00174 -0.00181 1.83132 A9 1.91228 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A10 1.87038 -0.00020 0.00035 -0.00149 -0.00114 1.86924 A11 1.91090 -0.00011 -0.00005 -0.00088 -0.00093 1.90997 A12 1.98330 0.00071 -0.00009 0.00580 0.00571 1.98900 A13 1.95347 0.00017 -0.00018 -0.00120 -0.00138 1.95208 A14 1.83313 -0.00041 -0.00007 -0.00174 -0.00181 1.83131 A15 1.91228 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A16 1.87037 -0.00020 0.00035 -0.00149 -0.00114 1.86923 A17 1.91089 -0.00011 -0.00005 -0.00088 -0.00092 1.90996 A18 1.98332 0.00071 -0.00009 0.00579 0.00570 1.98901 A19 1.90100 0.00084 -0.00006 0.00365 0.00360 1.90460 A20 1.90100 0.00084 -0.00006 0.00365 0.00360 1.90460 A21 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A22 2.12143 0.00024 0.00023 0.00224 0.00247 2.12390 A23 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A24 1.85585 0.00005 -0.00013 0.00008 -0.00005 1.85580 A25 1.89933 0.00022 -0.00002 0.00143 0.00140 1.90073 A26 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A27 1.88711 -0.00026 0.00002 -0.00170 -0.00168 1.88543 A28 1.96511 0.00014 0.00009 0.00201 0.00209 1.96721 A29 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A30 1.85584 0.00005 -0.00013 0.00008 -0.00005 1.85580 A31 1.89934 0.00022 -0.00002 0.00142 0.00140 1.90074 A32 1.91903 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A33 1.88711 -0.00026 0.00002 -0.00170 -0.00168 1.88543 A34 1.96511 0.00014 0.00009 0.00201 0.00209 1.96721 A35 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A36 1.99626 0.00005 0.00006 0.00038 0.00044 1.99671 A37 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A38 2.12143 0.00024 0.00023 0.00224 0.00247 2.12390 A39 1.90168 0.00002 -0.00012 0.00079 0.00067 1.90235 A40 1.90319 -0.00006 0.00013 -0.00094 -0.00082 1.90237 A41 1.91042 0.00009 0.00003 0.00037 0.00040 1.91081 A42 1.86564 0.00006 0.00013 0.00103 0.00117 1.86681 A43 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94466 A44 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A45 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A46 1.90169 0.00002 -0.00012 0.00079 0.00066 1.90236 A47 1.90319 -0.00006 0.00013 -0.00094 -0.00081 1.90237 A48 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94466 A49 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A50 1.86564 0.00006 0.00013 0.00104 0.00117 1.86681 D1 1.78242 -0.00010 0.00006 0.00091 0.00097 1.78339 D2 -2.40124 0.00004 -0.00074 -0.00071 -0.00145 -2.40269 D3 -0.33258 0.00015 -0.00033 0.00218 0.00184 -0.33073 D4 -1.78246 0.00010 -0.00005 -0.00089 -0.00095 -1.78341 D5 2.40120 -0.00004 0.00074 0.00073 0.00147 2.40267 D6 0.33254 -0.00015 0.00033 -0.00216 -0.00183 0.33072 D7 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D8 2.02355 -0.00039 0.00029 -0.00334 -0.00305 2.02050 D9 -2.12316 0.00013 0.00015 0.00227 0.00242 -2.12074 D10 -2.02363 0.00039 -0.00029 0.00339 0.00310 -2.02053 D11 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D12 2.13643 0.00052 -0.00013 0.00563 0.00550 2.14193 D13 2.12310 -0.00013 -0.00015 -0.00223 -0.00239 2.12071 D14 -2.13650 -0.00052 0.00013 -0.00560 -0.00546 -2.14196 D15 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D16 -0.19879 0.00000 -0.00017 0.00092 0.00075 -0.19804 D17 -2.27891 0.00011 -0.00010 0.00389 0.00379 -2.27512 D18 1.89099 -0.00006 -0.00023 0.00242 0.00219 1.89318 D19 -0.97567 0.00001 0.00001 0.00021 0.00023 -0.97544 D20 1.05335 -0.00016 -0.00004 -0.00102 -0.00107 1.05229 D21 -3.10775 -0.00013 -0.00003 -0.00209 -0.00212 -3.10987 D22 1.17285 0.00005 -0.00021 -0.00218 -0.00240 1.17046 D23 -3.08132 -0.00012 -0.00027 -0.00342 -0.00369 -3.08501 D24 -0.95924 -0.00009 -0.00026 -0.00448 -0.00474 -0.96398 D25 -3.01990 0.00018 0.00014 -0.00089 -0.00075 -3.02065 D26 -0.99089 0.00002 0.00008 -0.00212 -0.00204 -0.99293 D27 1.13120 0.00004 0.00010 -0.00319 -0.00309 1.12810 D28 0.19886 0.00000 0.00017 -0.00096 -0.00079 0.19807 D29 2.27898 -0.00011 0.00010 -0.00393 -0.00383 2.27515 D30 -1.89093 0.00006 0.00023 -0.00245 -0.00222 -1.89315 D31 0.97570 -0.00001 -0.00001 -0.00023 -0.00025 0.97545 D32 -1.05332 0.00016 0.00004 0.00100 0.00105 -1.05227 D33 3.10778 0.00013 0.00003 0.00207 0.00210 3.10988 D34 -1.17281 -0.00005 0.00021 0.00216 0.00237 -1.17044 D35 3.08135 0.00012 0.00027 0.00339 0.00367 3.08502 D36 0.95927 0.00009 0.00026 0.00447 0.00472 0.96399 D37 3.01994 -0.00018 -0.00014 0.00086 0.00073 3.02067 D38 0.99093 -0.00002 -0.00008 0.00210 0.00202 0.99294 D39 -1.13116 -0.00004 -0.00010 0.00317 0.00307 -1.12809 D40 1.02873 0.00012 0.00001 0.00032 0.00034 1.02906 D41 -1.00848 -0.00004 0.00009 -0.00054 -0.00044 -1.00892 D42 3.13133 0.00011 0.00002 0.00118 0.00120 3.13252 D43 -2.12929 0.00009 -0.00015 0.00151 0.00136 -2.12793 D44 2.11669 -0.00007 -0.00006 0.00065 0.00058 2.11727 D45 -0.02669 0.00008 -0.00014 0.00236 0.00222 -0.02447 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.12470 -0.00002 -0.00016 0.00127 0.00111 3.12581 D48 -3.12470 0.00002 0.00016 -0.00127 -0.00111 -3.12581 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.07807 0.00000 -0.00015 0.00159 0.00144 1.07951 D51 3.10851 0.00005 0.00001 0.00274 0.00275 3.11127 D52 -1.05218 0.00001 0.00005 0.00048 0.00053 -1.05165 D53 3.08692 0.00004 -0.00031 0.00153 0.00122 3.08814 D54 -1.16582 0.00009 -0.00015 0.00268 0.00253 -1.16328 D55 0.95667 0.00005 -0.00011 0.00042 0.00031 0.95698 D56 -1.03445 0.00001 -0.00018 0.00195 0.00177 -1.03268 D57 0.99600 0.00006 -0.00002 0.00310 0.00308 0.99907 D58 3.11849 0.00002 0.00001 0.00084 0.00085 3.11934 D59 -1.02873 -0.00012 -0.00001 -0.00032 -0.00033 -1.02907 D60 2.12928 -0.00009 0.00015 -0.00150 -0.00136 2.12792 D61 1.00849 0.00004 -0.00009 0.00053 0.00044 1.00892 D62 -2.11669 0.00007 0.00006 -0.00065 -0.00058 -2.11727 D63 -3.13132 -0.00011 -0.00002 -0.00118 -0.00120 -3.13252 D64 0.02669 -0.00008 0.00014 -0.00236 -0.00222 0.02447 D65 1.05218 -0.00001 -0.00005 -0.00048 -0.00052 1.05165 D66 -1.07808 0.00000 0.00015 -0.00158 -0.00143 -1.07951 D67 -3.10852 -0.00005 -0.00001 -0.00274 -0.00275 -3.11127 D68 -0.95668 -0.00005 0.00011 -0.00042 -0.00031 -0.95698 D69 -3.08693 -0.00004 0.00031 -0.00152 -0.00121 -3.08815 D70 1.16581 -0.00009 0.00015 -0.00268 -0.00253 1.16328 D71 -3.11849 -0.00002 -0.00001 -0.00083 -0.00085 -3.11934 D72 1.03444 -0.00001 0.00018 -0.00194 -0.00176 1.03268 D73 -0.99600 -0.00006 0.00002 -0.00310 -0.00307 -0.99907 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.10440 0.00005 -0.00021 0.00143 0.00122 2.10562 D76 -2.10175 0.00005 -0.00015 0.00191 0.00177 -2.09998 D77 -2.10439 -0.00005 0.00021 -0.00143 -0.00123 -2.10562 D78 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D79 2.07704 0.00000 0.00006 0.00048 0.00054 2.07758 D80 2.10175 -0.00005 0.00015 -0.00192 -0.00177 2.09998 D81 -2.07703 0.00000 -0.00006 -0.00049 -0.00055 -2.07758 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.027296 0.001800 NO RMS Displacement 0.004814 0.001200 NO Predicted change in Energy=-3.144823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299728 -0.000034 0.303458 2 6 0 -0.433230 -0.776793 -0.823064 3 6 0 -0.433241 0.776906 -0.822952 4 1 0 -2.184044 -0.000103 1.400031 5 1 0 -0.405385 -1.183893 -1.838343 6 1 0 -0.405386 1.184153 -1.838171 7 1 0 -3.367553 -0.000029 0.052158 8 8 0 -1.692212 1.144788 -0.257253 9 8 0 -1.692185 -1.144776 -0.257392 10 6 0 2.013529 -0.669739 -0.665754 11 6 0 0.791761 -1.295676 -0.025159 12 6 0 0.791735 1.295692 -0.024963 13 6 0 2.013516 0.669876 -0.665652 14 1 0 2.819092 -1.275980 -1.072119 15 1 0 2.819068 1.276194 -1.071926 16 6 0 0.696545 -0.777486 1.436931 17 1 0 -0.212071 -1.177311 1.898213 18 1 0 1.543643 -1.168182 2.009266 19 6 0 0.696530 0.777279 1.437048 20 1 0 -0.212092 1.177018 1.898394 21 1 0 1.543621 1.167906 2.009442 22 1 0 0.816037 2.389120 -0.047966 23 1 0 0.816084 -2.389100 -0.048326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314351 0.000000 3 C 2.314349 1.553700 0.000000 4 H 1.102658 2.934407 2.934401 0.000000 5 H 3.094732 1.094211 2.208286 3.879697 0.000000 6 H 3.094739 2.208287 1.094210 3.879696 2.368046 7 H 1.096997 3.159055 3.159056 1.793727 3.708095 8 O 1.412123 2.365936 1.428412 2.073467 3.094919 9 O 1.412125 1.428413 2.365938 2.073464 2.038820 10 C 4.471248 2.454147 2.846784 4.726044 2.736871 11 C 3.368082 1.551288 2.536277 3.544727 2.175612 12 C 3.368073 2.536277 1.551288 3.544708 3.296936 13 C 4.471244 2.846787 2.454143 4.726037 3.265386 14 H 5.451841 3.299821 3.854102 5.724575 3.315545 15 H 5.451835 3.854105 3.299816 5.724563 4.127532 16 C 3.296489 2.526651 2.966416 2.983870 3.479488 17 H 2.878808 2.759469 3.357472 2.350038 3.741559 18 H 4.364155 3.476105 3.963950 3.953634 4.313126 19 C 3.296484 2.966413 2.526655 2.983857 3.973487 20 H 2.878801 3.357471 2.759478 2.350016 4.424304 21 H 4.364149 3.963948 3.476108 3.953620 4.912742 22 H 3.942024 3.490624 2.181865 4.099460 4.178965 23 H 3.942040 2.181866 3.490624 4.099490 2.479652 6 7 8 9 10 6 H 0.000000 7 H 3.708108 0.000000 8 O 2.038817 2.052586 0.000000 9 O 3.094936 2.052591 2.289565 0.000000 10 C 3.265368 5.469913 4.146311 3.758289 0.000000 11 C 3.296927 4.357129 3.489965 2.499338 1.514885 12 C 2.175607 4.357123 2.499345 3.489953 2.401315 13 C 2.736854 5.469911 3.758291 4.146307 1.339615 14 H 4.127512 6.416123 5.184206 4.586133 1.087011 15 H 3.315525 6.416119 4.586132 5.184203 2.144883 16 C 3.973484 4.363363 3.503078 2.951553 2.483412 17 H 4.424302 3.840701 3.496998 2.615039 3.432906 18 H 4.912736 5.414306 4.577958 3.950806 2.761335 19 C 3.479487 4.363360 2.951578 3.503054 2.872303 20 H 3.741568 3.840698 2.615073 3.496973 3.865068 21 H 4.313122 5.414302 3.950830 4.577934 3.279395 22 H 2.479648 4.818764 2.807753 4.338602 3.342494 23 H 4.178957 4.818774 4.338614 2.807751 2.184329 11 12 13 14 15 11 C 0.000000 12 C 2.591369 0.000000 13 C 2.401315 1.514885 0.000000 14 H 2.281794 3.438054 2.144883 0.000000 15 H 3.438053 2.281795 1.087011 2.552174 0.000000 16 C 1.554122 2.538555 2.872303 3.324009 3.875186 17 H 2.172797 3.289677 3.865066 4.245063 4.901960 18 H 2.172664 3.282397 3.279394 3.336664 4.134662 19 C 2.538556 1.554121 2.483412 3.875186 3.324008 20 H 3.289680 2.172798 3.432908 4.901961 4.245063 21 H 3.282398 2.172663 2.761334 4.134662 3.336663 22 H 3.684947 1.093940 2.184329 4.300475 2.509827 23 H 1.093940 3.684947 3.342494 2.509826 4.300474 16 17 18 19 20 16 C 0.000000 17 H 1.094634 0.000000 18 H 1.094434 1.759247 0.000000 19 C 1.554765 2.204235 2.197693 0.000000 20 H 2.204236 2.354329 2.931700 1.094635 0.000000 21 H 2.197694 2.931701 2.336088 1.094434 1.759245 22 H 3.499513 4.190949 4.173250 2.194899 2.512879 23 H 2.194899 2.512877 2.500734 3.499513 4.190951 21 22 23 21 H 0.000000 22 H 2.500734 0.000000 23 H 4.173250 4.778221 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 -2.293132 -0.000003 0.307458 2 6 0 -0.429404 -0.776841 -0.823588 3 6 0 -0.429406 0.776859 -0.823569 4 1 0 -2.174761 -0.000007 1.403744 5 1 0 -0.404050 -1.184002 -1.838907 6 1 0 -0.404037 1.184045 -1.838878 7 1 0 -3.361570 -0.000007 0.058774 8 8 0 -1.686985 1.144782 -0.254809 9 8 0 -1.686971 -1.144783 -0.254811 10 6 0 2.017733 -0.669791 -0.672280 11 6 0 0.797535 -1.295683 -0.028656 12 6 0 0.797525 1.295686 -0.028615 13 6 0 2.017728 0.669824 -0.672258 14 1 0 2.822295 -1.276061 -1.080581 15 1 0 2.822285 1.276113 -1.080541 16 6 0 0.705905 -0.777404 1.433632 17 1 0 -0.201580 -1.177196 1.897163 18 1 0 1.554401 -1.168071 2.003914 19 6 0 0.705899 0.777361 1.433656 20 1 0 -0.201588 1.177133 1.897203 21 1 0 1.554392 1.168017 2.003950 22 1 0 0.821776 2.389112 -0.051743 23 1 0 0.821796 -2.389109 -0.051817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116470 1.1797038 1.0812091 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 676.7341266287 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_PRODUCTEXOB3LYPXXY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000009 -0.001530 0.000001 Ang= 0.18 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) = -500.584876097 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 -0.000052620 -0.000000568 0.000603808 2 6 -0.000169666 -0.000358407 0.000061668 3 6 -0.000169475 0.000358155 0.000061101 4 1 0.000148514 0.000000183 0.000008385 5 1 0.000000160 -0.000111187 -0.000043456 6 1 -0.000000032 0.000110987 -0.000043655 7 1 0.000118994 -0.000000150 -0.000266196 8 8 0.000250586 0.000256626 -0.000152287 9 8 0.000250055 -0.000255816 -0.000153100 10 6 -0.000075729 0.000008646 0.000005394 11 6 0.000165618 0.000130460 -0.000055682 12 6 0.000165549 -0.000130235 -0.000055983 13 6 -0.000075779 -0.000008527 0.000005484 14 1 -0.000061437 0.000054551 0.000022158 15 1 -0.000061417 -0.000054541 0.000022206 16 6 -0.000080909 0.000175561 -0.000143843 17 1 -0.000135888 -0.000010310 0.000080615 18 1 0.000028253 -0.000072670 0.000014765 19 6 -0.000081084 -0.000175498 -0.000143483 20 1 -0.000135912 0.000010234 0.000080403 21 1 0.000028288 0.000072539 0.000014700 22 1 -0.000027996 0.000069535 0.000038541 23 1 -0.000028074 -0.000069566 0.000038457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603808 RMS 0.000144570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331685 RMS 0.000089208 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= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6450D-02 Trust test= 8.25D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01280 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04524 0.04931 0.04931 Eigenvalues --- 0.05187 0.05198 0.05732 0.06550 0.06890 Eigenvalues --- 0.07450 0.07644 0.07762 0.07814 0.08138 Eigenvalues --- 0.08173 0.08871 0.09501 0.10262 0.10290 Eigenvalues --- 0.11819 0.11997 0.12224 0.14574 0.15987 Eigenvalues --- 0.16330 0.19028 0.21027 0.23991 0.24198 Eigenvalues --- 0.25495 0.25788 0.27744 0.27808 0.28348 Eigenvalues --- 0.30261 0.32568 0.32905 0.32938 0.32944 Eigenvalues --- 0.33055 0.33148 0.33158 0.33287 0.33479 Eigenvalues --- 0.33877 0.35278 0.36094 0.36216 0.36237 Eigenvalues --- 0.38322 0.39350 0.51072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82942677D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84550 0.16714 -0.01265 Iteration 1 RMS(Cart)= 0.00207574 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R2 2.07302 -0.00005 -0.00036 0.00035 -0.00002 2.07301 R3 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R4 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R5 2.93607 0.00033 -0.00043 0.00218 0.00174 2.93781 R6 2.06776 0.00008 -0.00029 0.00060 0.00030 2.06806 R7 2.69931 -0.00031 0.00018 -0.00077 -0.00060 2.69871 R8 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R9 2.06776 0.00008 -0.00029 0.00060 0.00030 2.06806 R10 2.69931 -0.00031 0.00018 -0.00077 -0.00060 2.69871 R11 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R12 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R13 2.53151 0.00001 -0.00016 -0.00001 -0.00017 2.53133 R14 2.05415 -0.00008 0.00015 -0.00040 -0.00025 2.05391 R15 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93676 R16 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R17 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R18 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93676 R19 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R20 2.05415 -0.00008 0.00015 -0.00040 -0.00025 2.05391 R21 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R22 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R23 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R24 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R25 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 A1 1.90704 0.00022 0.00018 0.00150 0.00169 1.90872 A2 1.92815 -0.00003 0.00000 0.00036 0.00036 1.92850 A3 1.92814 -0.00003 0.00000 0.00036 0.00036 1.92850 A4 1.90478 -0.00017 -0.00035 -0.00085 -0.00120 1.90358 A5 1.90478 -0.00017 -0.00035 -0.00085 -0.00120 1.90359 A6 1.89063 0.00017 0.00051 -0.00058 -0.00007 1.89056 A7 1.95208 0.00001 0.00013 0.00084 0.00097 1.95305 A8 1.83132 0.00009 0.00025 -0.00041 -0.00016 1.83115 A9 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A10 1.86924 0.00004 0.00034 -0.00004 0.00030 1.86954 A11 1.90997 0.00006 0.00012 0.00025 0.00037 1.91034 A12 1.98900 -0.00017 -0.00092 -0.00027 -0.00120 1.98781 A13 1.95208 0.00001 0.00013 0.00084 0.00097 1.95305 A14 1.83131 0.00009 0.00025 -0.00041 -0.00016 1.83115 A15 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A16 1.86923 0.00004 0.00034 -0.00004 0.00030 1.86954 A17 1.90996 0.00006 0.00012 0.00025 0.00037 1.91033 A18 1.98901 -0.00017 -0.00092 -0.00028 -0.00120 1.98781 A19 1.90460 -0.00019 -0.00058 0.00032 -0.00026 1.90434 A20 1.90460 -0.00019 -0.00058 0.00032 -0.00026 1.90434 A21 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A22 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A23 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A24 1.85580 0.00003 -0.00005 0.00048 0.00043 1.85623 A25 1.90073 -0.00011 -0.00023 -0.00087 -0.00110 1.89963 A26 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A27 1.88543 0.00005 0.00027 0.00040 0.00067 1.88610 A28 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A29 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A30 1.85580 0.00003 -0.00005 0.00049 0.00043 1.85623 A31 1.90074 -0.00011 -0.00023 -0.00088 -0.00110 1.89964 A32 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A33 1.88543 0.00005 0.00027 0.00040 0.00067 1.88610 A34 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A35 1.93324 0.00000 0.00023 -0.00061 -0.00039 1.93285 A36 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A37 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A38 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A39 1.90235 0.00002 -0.00016 0.00038 0.00022 1.90257 A40 1.90237 -0.00004 0.00019 -0.00052 -0.00033 1.90204 A41 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A42 1.86681 0.00000 -0.00012 0.00008 -0.00004 1.86677 A43 1.94466 -0.00001 -0.00008 -0.00025 -0.00033 1.94433 A44 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A45 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A46 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90257 A47 1.90237 -0.00004 0.00018 -0.00052 -0.00033 1.90204 A48 1.94466 -0.00001 -0.00008 -0.00025 -0.00033 1.94433 A49 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A50 1.86681 0.00000 -0.00012 0.00008 -0.00004 1.86677 D1 1.78339 -0.00003 -0.00012 -0.00167 -0.00179 1.78160 D2 -2.40269 0.00011 -0.00012 -0.00013 -0.00025 -2.40294 D3 -0.33073 -0.00008 -0.00044 -0.00197 -0.00241 -0.33314 D4 -1.78341 0.00003 0.00012 0.00168 0.00180 -1.78161 D5 2.40267 -0.00011 0.00012 0.00014 0.00025 2.40293 D6 0.33072 0.00008 0.00044 0.00197 0.00241 0.33313 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 2.02050 0.00011 0.00061 0.00014 0.00075 2.02125 D9 -2.12074 -0.00006 -0.00030 -0.00062 -0.00092 -2.12166 D10 -2.02053 -0.00011 -0.00061 -0.00012 -0.00073 -2.02127 D11 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 2.14193 -0.00017 -0.00091 -0.00075 -0.00166 2.14027 D13 2.12071 0.00006 0.00030 0.00064 0.00093 2.12165 D14 -2.14196 0.00017 0.00091 0.00077 0.00167 -2.14028 D15 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D16 -0.19804 -0.00003 -0.00020 -0.00122 -0.00142 -0.19946 D17 -2.27512 -0.00010 -0.00063 -0.00196 -0.00259 -2.27771 D18 1.89318 -0.00010 -0.00044 -0.00208 -0.00252 1.89066 D19 -0.97544 0.00003 -0.00003 0.00028 0.00026 -0.97518 D20 1.05229 0.00005 0.00014 0.00057 0.00072 1.05300 D21 -3.10987 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D22 1.17046 0.00006 0.00027 0.00126 0.00153 1.17199 D23 -3.08501 0.00008 0.00044 0.00155 0.00199 -3.08301 D24 -0.96398 0.00000 0.00061 0.00014 0.00076 -0.96322 D25 -3.02065 0.00005 0.00018 0.00121 0.00139 -3.01926 D26 -0.99293 0.00006 0.00035 0.00150 0.00185 -0.99108 D27 1.12810 -0.00001 0.00052 0.00009 0.00061 1.12872 D28 0.19807 0.00003 0.00020 0.00120 0.00140 0.19948 D29 2.27515 0.00010 0.00064 0.00194 0.00258 2.27773 D30 -1.89315 0.00010 0.00045 0.00206 0.00251 -1.89065 D31 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D32 -1.05227 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D33 3.10988 0.00003 -0.00031 0.00083 0.00052 3.11039 D34 -1.17044 -0.00006 -0.00027 -0.00127 -0.00154 -1.17198 D35 3.08502 -0.00008 -0.00044 -0.00156 -0.00200 3.08302 D36 0.96399 0.00000 -0.00061 -0.00015 -0.00076 0.96323 D37 3.02067 -0.00005 -0.00018 -0.00122 -0.00140 3.01927 D38 0.99294 -0.00006 -0.00035 -0.00151 -0.00186 0.99109 D39 -1.12809 0.00001 -0.00052 -0.00010 -0.00062 -1.12871 D40 1.02906 0.00000 -0.00005 0.00000 -0.00004 1.02902 D41 -1.00892 0.00009 0.00011 0.00057 0.00069 -1.00824 D42 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D43 -2.12793 -0.00003 -0.00028 0.00052 0.00024 -2.12769 D44 2.11727 0.00006 -0.00012 0.00109 0.00097 2.11824 D45 -0.02447 0.00001 -0.00041 0.00108 0.00068 -0.02379 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.12581 -0.00003 -0.00024 0.00054 0.00029 3.12610 D48 -3.12581 0.00003 0.00024 -0.00054 -0.00029 -3.12610 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.07951 -0.00006 -0.00029 -0.00085 -0.00115 1.07836 D51 3.11127 -0.00006 -0.00042 -0.00084 -0.00126 3.11001 D52 -1.05165 -0.00008 -0.00006 -0.00087 -0.00093 -1.05259 D53 3.08814 -0.00005 -0.00033 -0.00053 -0.00086 3.08728 D54 -1.16328 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D55 0.95698 -0.00008 -0.00010 -0.00055 -0.00064 0.95633 D56 -1.03268 0.00002 -0.00036 0.00029 -0.00007 -1.03275 D57 0.99907 0.00001 -0.00049 0.00031 -0.00018 0.99890 D58 3.11934 0.00000 -0.00013 0.00027 0.00015 3.11948 D59 -1.02907 0.00000 0.00005 0.00000 0.00005 -1.02902 D60 2.12792 0.00003 0.00028 -0.00052 -0.00024 2.12768 D61 1.00892 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D62 -2.11727 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D63 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D64 0.02447 -0.00001 0.00041 -0.00109 -0.00068 0.02379 D65 1.05165 0.00008 0.00006 0.00088 0.00094 1.05259 D66 -1.07951 0.00006 0.00029 0.00086 0.00115 -1.07836 D67 -3.11127 0.00006 0.00042 0.00084 0.00126 -3.11001 D68 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95633 D69 -3.08815 0.00005 0.00033 0.00053 0.00086 -3.08728 D70 1.16328 0.00006 0.00046 0.00051 0.00097 1.16425 D71 -3.11934 0.00000 0.00012 -0.00027 -0.00014 -3.11948 D72 1.03268 -0.00002 0.00036 -0.00029 0.00007 1.03275 D73 -0.99907 -0.00001 0.00049 -0.00031 0.00018 -0.99889 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.10562 0.00004 -0.00029 0.00040 0.00012 2.10574 D76 -2.09998 0.00004 -0.00034 0.00045 0.00011 -2.09987 D77 -2.10562 -0.00004 0.00029 -0.00041 -0.00012 -2.10574 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.07758 -0.00001 -0.00005 0.00004 -0.00001 2.07757 D80 2.09998 -0.00004 0.00034 -0.00045 -0.00011 2.09987 D81 -2.07758 0.00001 0.00006 -0.00005 0.00001 -2.07757 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012753 0.001800 NO RMS Displacement 0.002076 0.001200 NO Predicted change in Energy=-3.899638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296363 -0.000036 0.306369 2 6 0 -0.432859 -0.777253 -0.824201 3 6 0 -0.432871 0.777368 -0.824089 4 1 0 -2.177295 -0.000110 1.402670 5 1 0 -0.405678 -1.185397 -1.839252 6 1 0 -0.405686 1.185660 -1.839079 7 1 0 -3.364529 -0.000029 0.056556 8 8 0 -1.690827 1.144945 -0.256734 9 8 0 -1.690804 -1.144933 -0.256885 10 6 0 2.013904 -0.669694 -0.665542 11 6 0 0.791914 -1.295705 -0.025951 12 6 0 0.791890 1.295721 -0.025757 13 6 0 2.013892 0.669829 -0.665441 14 1 0 2.819673 -1.275647 -1.071582 15 1 0 2.819651 1.275857 -1.071390 16 6 0 0.694173 -0.777407 1.435873 17 1 0 -0.215498 -1.176981 1.895848 18 1 0 1.540285 -1.168532 2.009544 19 6 0 0.694159 0.777203 1.435990 20 1 0 -0.215519 1.176691 1.896025 21 1 0 1.540263 1.168258 2.009720 22 1 0 0.816058 2.389296 -0.048216 23 1 0 0.816101 -2.389276 -0.048574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314066 0.000000 3 C 2.314065 1.554622 0.000000 4 H 1.102748 2.933593 2.933589 0.000000 5 H 3.095716 1.094371 2.209919 3.879896 0.000000 6 H 3.095720 2.209920 1.094371 3.879896 2.371057 7 H 1.096989 3.158243 3.158243 1.794866 3.708637 8 O 1.412353 2.366295 1.428096 2.073988 3.096202 9 O 1.412354 1.428097 2.366296 2.073986 2.038890 10 C 4.468943 2.454260 2.847074 4.721440 2.738233 11 C 3.365508 1.551149 2.536681 3.540583 2.175879 12 C 3.365502 2.536681 1.551149 3.540571 3.298315 13 C 4.468941 2.847076 2.454258 4.721436 3.267110 14 H 5.449748 3.299782 3.854240 5.720019 3.316678 15 H 5.449745 3.854242 3.299779 5.720011 4.129179 16 C 3.289892 2.525498 2.965633 2.975000 3.478875 17 H 2.870826 2.757842 3.356305 2.340278 3.739947 18 H 4.357299 3.475127 3.963501 3.943845 4.312805 19 C 3.289888 2.965631 2.525500 2.974991 3.973493 20 H 2.870819 3.356302 2.757847 2.340261 4.423563 21 H 4.357294 3.963500 3.475129 3.943835 4.913345 22 H 3.939772 3.491272 2.181768 4.095668 4.180775 23 H 3.939782 2.181769 3.491273 4.095686 2.479636 6 7 8 9 10 6 H 0.000000 7 H 3.708645 0.000000 8 O 2.038888 2.051924 0.000000 9 O 3.096212 2.051927 2.289878 0.000000 10 C 3.267099 5.467853 4.145488 3.757355 0.000000 11 C 3.298310 4.354491 3.489131 2.497989 1.514670 12 C 2.175877 4.354488 2.497994 3.489124 2.401146 13 C 2.738223 5.467851 3.757356 4.145486 1.339523 14 H 4.129167 6.414378 5.183421 4.585327 1.086881 15 H 3.316666 6.414376 4.585326 5.183420 2.144553 16 C 3.973491 4.356592 3.499798 2.947647 2.483795 17 H 4.423564 3.832049 3.493071 2.609946 3.433408 18 H 4.913341 5.407102 4.574744 3.946796 2.762108 19 C 3.478875 4.356589 2.947661 3.499783 2.872573 20 H 3.739953 3.832046 2.609964 3.493054 3.865371 21 H 4.312803 5.407099 3.946809 4.574729 3.280157 22 H 2.479635 4.816342 2.806486 4.338050 3.342656 23 H 4.180770 4.816349 4.338057 2.806485 2.184569 11 12 13 14 15 11 C 0.000000 12 C 2.591426 0.000000 13 C 2.401145 1.514670 0.000000 14 H 2.281568 3.437672 2.144553 0.000000 15 H 3.437672 2.281568 1.086881 2.551503 0.000000 16 C 1.554065 2.538459 2.872572 3.324654 3.875554 17 H 2.173082 3.289628 3.865370 4.245896 4.902350 18 H 2.172435 3.282543 3.280155 3.337910 4.135694 19 C 2.538459 1.554064 2.483795 3.875554 3.324654 20 H 3.289628 2.173082 3.433409 4.902351 4.245897 21 H 3.282544 2.172435 2.762108 4.135696 3.337910 22 H 3.685147 1.094072 2.184569 4.300414 2.510182 23 H 1.094072 3.685147 3.342656 2.510182 4.300414 16 17 18 19 20 16 C 0.000000 17 H 1.094868 0.000000 18 H 1.094524 1.759481 0.000000 19 C 1.554610 2.204037 2.197903 0.000000 20 H 2.204037 2.353672 2.931860 1.094869 0.000000 21 H 2.197903 2.931861 2.336790 1.094524 1.759480 22 H 3.499341 4.190683 4.173371 2.194669 2.512894 23 H 2.194668 2.512893 2.500101 3.499341 4.190683 21 22 23 21 H 0.000000 22 H 2.500101 0.000000 23 H 4.173371 4.778572 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 -2.290397 -0.000002 0.307653 2 6 0 -0.428297 -0.777305 -0.825168 3 6 0 -0.428298 0.777316 -0.825157 4 1 0 -2.169974 -0.000004 1.403806 5 1 0 -0.402372 -1.185515 -1.840225 6 1 0 -0.402365 1.185542 -1.840208 7 1 0 -3.358870 -0.000004 0.059161 8 8 0 -1.685550 1.144939 -0.256273 9 8 0 -1.685542 -1.144939 -0.256274 10 6 0 2.018661 -0.669751 -0.669540 11 6 0 0.797459 -1.295712 -0.028399 12 6 0 0.797452 1.295714 -0.028373 13 6 0 2.018658 0.669771 -0.669527 14 1 0 2.823924 -1.275736 -1.076536 15 1 0 2.823918 1.275768 -1.076511 16 6 0 0.701528 -0.777318 1.433512 17 1 0 -0.207577 -1.176856 1.894636 18 1 0 1.548346 -1.168411 2.006162 19 6 0 0.701523 0.777292 1.433526 20 1 0 -0.207583 1.176816 1.894660 21 1 0 1.548339 1.168379 2.006185 22 1 0 0.821599 2.389287 -0.050934 23 1 0 0.821611 -2.389285 -0.050979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115297 1.1809805 1.0821609 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 676.8646166567 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_PRODUCTEXOB3LYPXXY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000586 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) = -500.584879958 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 -0.000224629 -0.000000357 0.000209472 2 6 -0.000051399 -0.000089033 -0.000017707 3 6 -0.000051319 0.000088918 -0.000017959 4 1 0.000060131 0.000000097 -0.000115968 5 1 -0.000019647 0.000012902 0.000028265 6 1 -0.000019736 -0.000013038 0.000028181 7 1 0.000094570 -0.000000096 -0.000025558 8 8 0.000069656 0.000090433 -0.000087148 9 8 0.000069349 -0.000089913 -0.000087561 10 6 -0.000069451 -0.000045541 0.000038063 11 6 0.000071147 0.000033376 -0.000026587 12 6 0.000071136 -0.000033257 -0.000026794 13 6 -0.000069507 0.000045587 0.000038086 14 1 -0.000000709 -0.000008772 -0.000004512 15 1 -0.000000695 0.000008767 -0.000004494 16 6 0.000003050 0.000059642 0.000021442 17 1 0.000043016 -0.000008826 -0.000009506 18 1 -0.000010318 -0.000010916 0.000020308 19 6 0.000002961 -0.000059636 0.000021699 20 1 0.000043031 0.000008803 -0.000009612 21 1 -0.000010301 0.000010872 0.000020271 22 1 -0.000000160 -0.000013257 0.000003834 23 1 -0.000000176 0.000013246 0.000003783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224629 RMS 0.000057868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109579 RMS 0.000024845 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= -3.86D-06 DEPred=-3.90D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 8.4853D-01 3.3191D-02 Trust test= 9.90D-01 RLast= 1.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01249 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03613 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05833 0.06551 0.06911 Eigenvalues --- 0.07441 0.07645 0.07762 0.07817 0.08173 Eigenvalues --- 0.08774 0.08868 0.09308 0.10262 0.10337 Eigenvalues --- 0.11814 0.11995 0.12223 0.14569 0.15988 Eigenvalues --- 0.16320 0.19028 0.20643 0.23362 0.24195 Eigenvalues --- 0.25476 0.25787 0.27743 0.27809 0.28803 Eigenvalues --- 0.29805 0.32398 0.32905 0.32935 0.32938 Eigenvalues --- 0.33154 0.33158 0.33287 0.33356 0.33842 Eigenvalues --- 0.34721 0.35330 0.36090 0.36216 0.36714 Eigenvalues --- 0.37107 0.39346 0.51077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.02667550D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01850 -0.01826 -0.00807 0.00783 Iteration 1 RMS(Cart)= 0.00022568 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R2 2.07301 -0.00009 -0.00003 -0.00023 -0.00026 2.07275 R3 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R4 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R5 2.93781 0.00008 -0.00001 0.00035 0.00034 2.93815 R6 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R7 2.69871 -0.00005 0.00010 -0.00028 -0.00017 2.69854 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R10 2.69871 -0.00005 0.00010 -0.00028 -0.00017 2.69854 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R13 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R14 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R15 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R16 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R17 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R18 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R19 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R20 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R21 2.06900 -0.00004 0.00003 -0.00010 -0.00007 2.06893 R22 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R23 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R24 2.06900 -0.00004 0.00003 -0.00010 -0.00007 2.06893 R25 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 A1 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A2 1.92850 -0.00002 -0.00004 -0.00018 -0.00022 1.92828 A3 1.92850 -0.00002 -0.00004 -0.00018 -0.00022 1.92828 A4 1.90358 -0.00001 -0.00008 -0.00007 -0.00014 1.90344 A5 1.90359 -0.00001 -0.00008 -0.00007 -0.00014 1.90344 A6 1.89056 0.00000 -0.00004 0.00003 -0.00002 1.89054 A7 1.95305 0.00000 0.00007 -0.00006 0.00001 1.95306 A8 1.83115 0.00002 0.00002 0.00003 0.00004 1.83120 A9 1.91156 -0.00002 -0.00002 -0.00010 -0.00012 1.91144 A10 1.86954 -0.00002 -0.00010 -0.00008 -0.00018 1.86936 A11 1.91034 0.00001 0.00002 0.00009 0.00012 1.91045 A12 1.98781 0.00001 0.00001 0.00012 0.00013 1.98793 A13 1.95305 0.00000 0.00007 -0.00006 0.00001 1.95306 A14 1.83115 0.00002 0.00002 0.00003 0.00004 1.83120 A15 1.91156 -0.00002 -0.00002 -0.00010 -0.00012 1.91144 A16 1.86954 -0.00002 -0.00010 -0.00008 -0.00018 1.86936 A17 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A18 1.98781 0.00001 0.00001 0.00012 0.00012 1.98793 A19 1.90434 -0.00002 0.00001 -0.00015 -0.00014 1.90420 A20 1.90434 -0.00002 0.00001 -0.00015 -0.00014 1.90420 A21 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A22 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A23 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A24 1.85623 0.00000 0.00005 -0.00012 -0.00008 1.85615 A25 1.89963 0.00004 -0.00001 0.00026 0.00024 1.89987 A26 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A27 1.88610 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A28 1.96768 0.00000 -0.00002 0.00002 0.00001 1.96768 A29 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A30 1.85623 0.00000 0.00005 -0.00012 -0.00008 1.85615 A31 1.89964 0.00004 -0.00001 0.00026 0.00024 1.89988 A32 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A33 1.88610 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A34 1.96768 0.00000 -0.00002 0.00002 0.00001 1.96768 A35 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A36 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A37 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A38 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A39 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A40 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A41 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A42 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86653 A43 1.94433 0.00002 0.00003 0.00010 0.00012 1.94446 A44 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A45 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A46 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A47 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A48 1.94433 0.00002 0.00003 0.00010 0.00012 1.94446 A49 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A50 1.86677 -0.00001 -0.00004 -0.00020 -0.00023 1.86653 D1 1.78160 -0.00004 -0.00005 -0.00090 -0.00095 1.78066 D2 -2.40294 0.00002 0.00021 -0.00047 -0.00026 -2.40320 D3 -0.33314 0.00000 0.00005 -0.00058 -0.00053 -0.33366 D4 -1.78161 0.00004 0.00005 0.00090 0.00095 -1.78066 D5 2.40293 -0.00002 -0.00021 0.00048 0.00027 2.40320 D6 0.33313 0.00000 -0.00005 0.00058 0.00053 0.33366 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02125 -0.00001 -0.00007 -0.00011 -0.00018 2.02107 D9 -2.12166 0.00000 -0.00006 -0.00001 -0.00007 -2.12173 D10 -2.02127 0.00001 0.00007 0.00012 0.00019 -2.02108 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 2.14027 0.00001 0.00001 0.00011 0.00012 2.14038 D13 2.12165 0.00000 0.00006 0.00002 0.00008 2.12172 D14 -2.14028 -0.00001 -0.00001 -0.00010 -0.00011 -2.14039 D15 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19946 0.00000 0.00002 -0.00034 -0.00032 -0.19977 D17 -2.27771 0.00000 -0.00002 -0.00025 -0.00027 -2.27798 D18 1.89066 -0.00001 0.00002 -0.00038 -0.00036 1.89030 D19 -0.97518 0.00000 0.00000 -0.00012 -0.00012 -0.97530 D20 1.05300 -0.00001 0.00003 -0.00009 -0.00006 1.05294 D21 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D22 1.17199 -0.00001 0.00009 -0.00020 -0.00011 1.17188 D23 -3.08301 -0.00001 0.00011 -0.00017 -0.00005 -3.08307 D24 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D25 -3.01926 -0.00002 -0.00001 -0.00016 -0.00017 -3.01943 D26 -0.99108 -0.00002 0.00001 -0.00013 -0.00012 -0.99120 D27 1.12872 -0.00001 -0.00002 -0.00009 -0.00011 1.12861 D28 0.19948 0.00000 -0.00002 0.00033 0.00031 0.19978 D29 2.27773 0.00000 0.00002 0.00024 0.00026 2.27799 D30 -1.89065 0.00001 -0.00002 0.00037 0.00035 -1.89029 D31 0.97519 0.00000 0.00000 0.00011 0.00011 0.97530 D32 -1.05299 0.00001 -0.00003 0.00008 0.00006 -1.05293 D33 3.11039 0.00000 0.00000 0.00005 0.00005 3.11045 D34 -1.17198 0.00001 -0.00009 0.00019 0.00010 -1.17188 D35 3.08302 0.00001 -0.00011 0.00016 0.00005 3.08307 D36 0.96323 0.00000 -0.00009 0.00013 0.00004 0.96327 D37 3.01927 0.00002 0.00001 0.00015 0.00017 3.01944 D38 0.99109 0.00002 -0.00001 0.00012 0.00011 0.99120 D39 -1.12871 0.00001 0.00002 0.00009 0.00010 -1.12860 D40 1.02902 0.00002 0.00000 0.00020 0.00020 1.02922 D41 -1.00824 -0.00001 -0.00001 -0.00002 -0.00003 -1.00827 D42 3.13291 0.00000 0.00000 0.00010 0.00011 3.13302 D43 -2.12769 0.00002 0.00005 0.00028 0.00033 -2.12736 D44 2.11824 -0.00001 0.00004 0.00006 0.00010 2.11834 D45 -0.02379 0.00000 0.00005 0.00018 0.00023 -0.02356 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.12610 0.00000 0.00005 0.00008 0.00013 3.12623 D48 -3.12610 0.00000 -0.00005 -0.00008 -0.00013 -3.12623 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.07836 0.00001 0.00002 0.00008 0.00010 1.07847 D51 3.11001 -0.00001 -0.00003 -0.00013 -0.00016 3.10985 D52 -1.05259 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D53 3.08728 0.00001 0.00007 0.00005 0.00013 3.08741 D54 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16439 D55 0.95633 0.00000 0.00002 0.00000 0.00002 0.95635 D56 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03270 D57 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D58 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D59 -1.02902 -0.00002 0.00000 -0.00020 -0.00020 -1.02922 D60 2.12768 -0.00002 -0.00005 -0.00028 -0.00033 2.12736 D61 1.00824 0.00001 0.00001 0.00001 0.00003 1.00827 D62 -2.11824 0.00001 -0.00004 -0.00006 -0.00010 -2.11834 D63 -3.13291 0.00000 0.00000 -0.00010 -0.00011 -3.13302 D64 0.02379 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D65 1.05259 0.00001 0.00003 -0.00003 0.00000 1.05259 D66 -1.07836 -0.00001 -0.00002 -0.00008 -0.00010 -1.07847 D67 -3.11001 0.00001 0.00003 0.00013 0.00016 -3.10985 D68 -0.95633 0.00000 -0.00002 0.00000 -0.00002 -0.95635 D69 -3.08728 -0.00001 -0.00007 -0.00005 -0.00013 -3.08741 D70 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16439 D71 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D72 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03270 D73 -0.99889 0.00001 0.00000 0.00021 0.00020 -0.99869 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.10574 0.00000 0.00006 -0.00007 0.00000 2.10574 D76 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10004 D77 -2.10574 0.00000 -0.00006 0.00007 0.00000 -2.10574 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D80 2.09987 0.00001 -0.00004 0.00021 0.00016 2.10004 D81 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001546 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-2.409414D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1027 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.097 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.4124 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4124 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5546 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4281 -DE/DX = 0.0 ! ! R8 R(2,11) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4281 -DE/DX = 0.0 ! ! R11 R(3,12) 1.5511 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5147 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.3395 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0869 -DE/DX = 0.0 ! ! R15 R(11,16) 1.5541 -DE/DX = 0.0 ! ! R16 R(11,23) 1.0941 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5147 -DE/DX = -0.0001 ! ! R18 R(12,19) 1.5541 -DE/DX = 0.0 ! ! R19 R(12,22) 1.0941 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0869 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R23 R(16,19) 1.5546 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0949 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0945 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.3617 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 110.4952 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.495 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.0673 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.0674 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.321 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9017 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9174 -DE/DX = 0.0 ! ! A9 A(3,2,11) 109.5242 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.1167 -DE/DX = 0.0 ! ! A11 A(5,2,11) 109.4543 -DE/DX = 0.0 ! ! A12 A(9,2,11) 113.8929 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9018 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9173 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.5242 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.1166 -DE/DX = 0.0 ! ! A17 A(6,3,12) 109.4541 -DE/DX = 0.0 ! ! A18 A(8,3,12) 113.8932 -DE/DX = 0.0 ! ! A19 A(1,8,3) 109.1107 -DE/DX = 0.0 ! ! A20 A(1,9,2) 109.1107 -DE/DX = 0.0 ! ! A21 A(11,10,13) 114.4098 -DE/DX = 0.0 ! ! A22 A(11,10,14) 121.6976 -DE/DX = 0.0 ! ! A23 A(13,10,14) 123.8865 -DE/DX = 0.0 ! ! A24 A(2,11,10) 106.3541 -DE/DX = 0.0 ! ! A25 A(2,11,16) 108.8409 -DE/DX = 0.0 ! ! A26 A(2,11,23) 109.9316 -DE/DX = 0.0 ! ! A27 A(10,11,16) 108.0654 -DE/DX = 0.0 ! ! A28 A(10,11,23) 112.7395 -DE/DX = 0.0 ! ! A29 A(16,11,23) 110.7443 -DE/DX = 0.0 ! ! A30 A(3,12,13) 106.354 -DE/DX = 0.0 ! ! A31 A(3,12,19) 108.8411 -DE/DX = 0.0 ! ! A32 A(3,12,22) 109.9316 -DE/DX = 0.0 ! ! A33 A(13,12,19) 108.0654 -DE/DX = 0.0 ! ! A34 A(13,12,22) 112.7395 -DE/DX = 0.0 ! ! A35 A(19,12,22) 110.7444 -DE/DX = 0.0 ! ! A36 A(10,13,12) 114.4098 -DE/DX = 0.0 ! ! A37 A(10,13,15) 123.8865 -DE/DX = 0.0 ! ! A38 A(12,13,15) 121.6976 -DE/DX = 0.0 ! ! A39 A(11,16,17) 109.0094 -DE/DX = 0.0 ! ! A40 A(11,16,18) 108.9789 -DE/DX = 0.0 ! ! A41 A(11,16,19) 109.4863 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.958 -DE/DX = 0.0 ! ! A43 A(17,16,19) 111.4022 -DE/DX = 0.0 ! ! A44 A(18,16,19) 110.9354 -DE/DX = 0.0 ! ! A45 A(12,19,16) 109.4863 -DE/DX = 0.0 ! ! A46 A(12,19,20) 109.0094 -DE/DX = 0.0 ! ! A47 A(12,19,21) 108.9789 -DE/DX = 0.0 ! ! A48 A(16,19,20) 111.4022 -DE/DX = 0.0 ! ! A49 A(16,19,21) 110.9354 -DE/DX = 0.0 ! ! A50 A(20,19,21) 106.9579 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 102.0783 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.6782 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -19.0874 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -102.0789 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.6776 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 19.087 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0005 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 115.8088 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) -121.5623 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -115.81 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.0007 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 122.6283 -DE/DX = 0.0 ! ! D13 D(11,2,3,6) 121.5614 -DE/DX = 0.0 ! ! D14 D(11,2,3,8) -122.6292 -DE/DX = 0.0 ! ! D15 D(11,2,3,12) -0.0003 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -11.428 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -130.5032 -DE/DX = 0.0 ! ! D18 D(11,2,9,1) 108.327 -DE/DX = 0.0 ! ! D19 D(3,2,11,10) -55.8738 -DE/DX = 0.0 ! ! D20 D(3,2,11,16) 60.3326 -DE/DX = 0.0 ! ! D21 D(3,2,11,23) -178.2122 -DE/DX = 0.0 ! ! D22 D(5,2,11,10) 67.1499 -DE/DX = 0.0 ! ! D23 D(5,2,11,16) -176.6437 -DE/DX = 0.0 ! ! D24 D(5,2,11,23) -55.1885 -DE/DX = 0.0 ! ! D25 D(9,2,11,10) -172.991 -DE/DX = 0.0 ! ! D26 D(9,2,11,16) -56.7846 -DE/DX = 0.0 ! ! D27 D(9,2,11,23) 64.6706 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 11.4291 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 130.5043 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -108.3261 -DE/DX = 0.0 ! ! D31 D(2,3,12,13) 55.8743 -DE/DX = 0.0 ! ! D32 D(2,3,12,19) -60.3321 -DE/DX = 0.0 ! ! D33 D(2,3,12,22) 178.2125 -DE/DX = 0.0 ! ! D34 D(6,3,12,13) -67.1494 -DE/DX = 0.0 ! ! D35 D(6,3,12,19) 176.6442 -DE/DX = 0.0 ! ! D36 D(6,3,12,22) 55.1889 -DE/DX = 0.0 ! ! D37 D(8,3,12,13) 172.9916 -DE/DX = 0.0 ! ! D38 D(8,3,12,19) 56.7852 -DE/DX = 0.0 ! ! D39 D(8,3,12,22) -64.6702 -DE/DX = 0.0 ! ! D40 D(13,10,11,2) 58.9584 -DE/DX = 0.0 ! ! D41 D(13,10,11,16) -57.7678 -DE/DX = 0.0 ! ! D42 D(13,10,11,23) 179.5027 -DE/DX = 0.0 ! ! D43 D(14,10,11,2) -121.9074 -DE/DX = 0.0 ! ! D44 D(14,10,11,16) 121.3663 -DE/DX = 0.0 ! ! D45 D(14,10,11,23) -1.3632 -DE/DX = 0.0 ! ! D46 D(11,10,13,12) 0.0 -DE/DX = 0.0 ! ! D47 D(11,10,13,15) 179.1126 -DE/DX = 0.0 ! ! D48 D(14,10,13,12) -179.1126 -DE/DX = 0.0 ! ! D49 D(14,10,13,15) 0.0001 -DE/DX = 0.0 ! ! D50 D(2,11,16,17) 61.7856 -DE/DX = 0.0 ! ! D51 D(2,11,16,18) 178.1905 -DE/DX = 0.0 ! ! D52 D(2,11,16,19) -60.3088 -DE/DX = 0.0 ! ! D53 D(10,11,16,17) 176.8883 -DE/DX = 0.0 ! ! D54 D(10,11,16,18) -66.7068 -DE/DX = 0.0 ! ! D55 D(10,11,16,19) 54.7939 -DE/DX = 0.0 ! ! D56 D(23,11,16,17) -59.1724 -DE/DX = 0.0 ! ! D57 D(23,11,16,18) 57.2325 -DE/DX = 0.0 ! ! D58 D(23,11,16,19) 178.7332 -DE/DX = 0.0 ! ! D59 D(3,12,13,10) -58.9585 -DE/DX = 0.0 ! ! D60 D(3,12,13,15) 121.9073 -DE/DX = 0.0 ! ! D61 D(19,12,13,10) 57.7678 -DE/DX = 0.0 ! ! D62 D(19,12,13,15) -121.3664 -DE/DX = 0.0 ! ! D63 D(22,12,13,10) -179.5026 -DE/DX = 0.0 ! ! D64 D(22,12,13,15) 1.3632 -DE/DX = 0.0 ! ! D65 D(3,12,19,16) 60.3088 -DE/DX = 0.0 ! ! D66 D(3,12,19,20) -61.7857 -DE/DX = 0.0 ! ! D67 D(3,12,19,21) -178.1905 -DE/DX = 0.0 ! ! D68 D(13,12,19,16) -54.7939 -DE/DX = 0.0 ! ! D69 D(13,12,19,20) -176.8884 -DE/DX = 0.0 ! ! D70 D(13,12,19,21) 66.7068 -DE/DX = 0.0 ! ! D71 D(22,12,19,16) -178.7332 -DE/DX = 0.0 ! ! D72 D(22,12,19,20) 59.1724 -DE/DX = 0.0 ! ! D73 D(22,12,19,21) -57.2325 -DE/DX = 0.0 ! ! D74 D(11,16,19,12) 0.0 -DE/DX = 0.0 ! ! D75 D(11,16,19,20) 120.65 -DE/DX = 0.0 ! ! D76 D(11,16,19,21) -120.314 -DE/DX = 0.0 ! ! D77 D(17,16,19,12) -120.65 -DE/DX = 0.0 ! ! D78 D(17,16,19,20) 0.0001 -DE/DX = 0.0 ! ! D79 D(17,16,19,21) 119.0361 -DE/DX = 0.0 ! ! D80 D(18,16,19,12) 120.3139 -DE/DX = 0.0 ! ! D81 D(18,16,19,20) -119.0361 -DE/DX = 0.0 ! ! D82 D(18,16,19,21) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296363 -0.000036 0.306369 2 6 0 -0.432859 -0.777253 -0.824201 3 6 0 -0.432871 0.777368 -0.824089 4 1 0 -2.177295 -0.000110 1.402670 5 1 0 -0.405678 -1.185397 -1.839252 6 1 0 -0.405686 1.185660 -1.839079 7 1 0 -3.364529 -0.000029 0.056556 8 8 0 -1.690827 1.144945 -0.256734 9 8 0 -1.690804 -1.144933 -0.256885 10 6 0 2.013904 -0.669694 -0.665542 11 6 0 0.791914 -1.295705 -0.025951 12 6 0 0.791890 1.295721 -0.025757 13 6 0 2.013892 0.669829 -0.665441 14 1 0 2.819673 -1.275647 -1.071582 15 1 0 2.819651 1.275857 -1.071390 16 6 0 0.694173 -0.777407 1.435873 17 1 0 -0.215498 -1.176981 1.895848 18 1 0 1.540285 -1.168532 2.009544 19 6 0 0.694159 0.777203 1.435990 20 1 0 -0.215519 1.176691 1.896025 21 1 0 1.540263 1.168258 2.009720 22 1 0 0.816058 2.389296 -0.048216 23 1 0 0.816101 -2.389276 -0.048574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314066 0.000000 3 C 2.314065 1.554622 0.000000 4 H 1.102748 2.933593 2.933589 0.000000 5 H 3.095716 1.094371 2.209919 3.879896 0.000000 6 H 3.095720 2.209920 1.094371 3.879896 2.371057 7 H 1.096989 3.158243 3.158243 1.794866 3.708637 8 O 1.412353 2.366295 1.428096 2.073988 3.096202 9 O 1.412354 1.428097 2.366296 2.073986 2.038890 10 C 4.468943 2.454260 2.847074 4.721440 2.738233 11 C 3.365508 1.551149 2.536681 3.540583 2.175879 12 C 3.365502 2.536681 1.551149 3.540571 3.298315 13 C 4.468941 2.847076 2.454258 4.721436 3.267110 14 H 5.449748 3.299782 3.854240 5.720019 3.316678 15 H 5.449745 3.854242 3.299779 5.720011 4.129179 16 C 3.289892 2.525498 2.965633 2.975000 3.478875 17 H 2.870826 2.757842 3.356305 2.340278 3.739947 18 H 4.357299 3.475127 3.963501 3.943845 4.312805 19 C 3.289888 2.965631 2.525500 2.974991 3.973493 20 H 2.870819 3.356302 2.757847 2.340261 4.423563 21 H 4.357294 3.963500 3.475129 3.943835 4.913345 22 H 3.939772 3.491272 2.181768 4.095668 4.180775 23 H 3.939782 2.181769 3.491273 4.095686 2.479636 6 7 8 9 10 6 H 0.000000 7 H 3.708645 0.000000 8 O 2.038888 2.051924 0.000000 9 O 3.096212 2.051927 2.289878 0.000000 10 C 3.267099 5.467853 4.145488 3.757355 0.000000 11 C 3.298310 4.354491 3.489131 2.497989 1.514670 12 C 2.175877 4.354488 2.497994 3.489124 2.401146 13 C 2.738223 5.467851 3.757356 4.145486 1.339523 14 H 4.129167 6.414378 5.183421 4.585327 1.086881 15 H 3.316666 6.414376 4.585326 5.183420 2.144553 16 C 3.973491 4.356592 3.499798 2.947647 2.483795 17 H 4.423564 3.832049 3.493071 2.609946 3.433408 18 H 4.913341 5.407102 4.574744 3.946796 2.762108 19 C 3.478875 4.356589 2.947661 3.499783 2.872573 20 H 3.739953 3.832046 2.609964 3.493054 3.865371 21 H 4.312803 5.407099 3.946809 4.574729 3.280157 22 H 2.479635 4.816342 2.806486 4.338050 3.342656 23 H 4.180770 4.816349 4.338057 2.806485 2.184569 11 12 13 14 15 11 C 0.000000 12 C 2.591426 0.000000 13 C 2.401145 1.514670 0.000000 14 H 2.281568 3.437672 2.144553 0.000000 15 H 3.437672 2.281568 1.086881 2.551503 0.000000 16 C 1.554065 2.538459 2.872572 3.324654 3.875554 17 H 2.173082 3.289628 3.865370 4.245896 4.902350 18 H 2.172435 3.282543 3.280155 3.337910 4.135694 19 C 2.538459 1.554064 2.483795 3.875554 3.324654 20 H 3.289628 2.173082 3.433409 4.902351 4.245897 21 H 3.282544 2.172435 2.762108 4.135696 3.337910 22 H 3.685147 1.094072 2.184569 4.300414 2.510182 23 H 1.094072 3.685147 3.342656 2.510182 4.300414 16 17 18 19 20 16 C 0.000000 17 H 1.094868 0.000000 18 H 1.094524 1.759481 0.000000 19 C 1.554610 2.204037 2.197903 0.000000 20 H 2.204037 2.353672 2.931860 1.094869 0.000000 21 H 2.197903 2.931861 2.336790 1.094524 1.759480 22 H 3.499341 4.190683 4.173371 2.194669 2.512894 23 H 2.194668 2.512893 2.500101 3.499341 4.190683 21 22 23 21 H 0.000000 22 H 2.500101 0.000000 23 H 4.173371 4.778572 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 -2.290397 -0.000002 0.307653 2 6 0 -0.428297 -0.777305 -0.825168 3 6 0 -0.428298 0.777316 -0.825157 4 1 0 -2.169974 -0.000004 1.403806 5 1 0 -0.402372 -1.185515 -1.840225 6 1 0 -0.402365 1.185542 -1.840208 7 1 0 -3.358870 -0.000004 0.059161 8 8 0 -1.685550 1.144939 -0.256273 9 8 0 -1.685542 -1.144939 -0.256274 10 6 0 2.018661 -0.669751 -0.669540 11 6 0 0.797459 -1.295712 -0.028399 12 6 0 0.797452 1.295714 -0.028373 13 6 0 2.018658 0.669771 -0.669527 14 1 0 2.823924 -1.275736 -1.076536 15 1 0 2.823918 1.275768 -1.076511 16 6 0 0.701528 -0.777318 1.433512 17 1 0 -0.207577 -1.176856 1.894636 18 1 0 1.548346 -1.168411 2.006162 19 6 0 0.701523 0.777292 1.433526 20 1 0 -0.207583 1.176816 1.894660 21 1 0 1.548339 1.168379 2.006185 22 1 0 0.821599 2.389287 -0.050934 23 1 0 0.821611 -2.389285 -0.050979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115297 1.1809805 1.0821609 ********************************************************************** 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 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33596 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20531 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24673 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31711 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42240 0.48767 0.50029 0.51624 0.53864 Alpha virt. eigenvalues -- 0.55203 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71087 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93368 Alpha virt. eigenvalues -- 0.94088 0.94859 0.96365 1.02680 1.03207 Alpha virt. eigenvalues -- 1.08794 1.10656 1.11223 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25603 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37303 1.39221 1.48527 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58330 1.60898 1.62666 1.63873 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74327 1.76614 1.77147 Alpha virt. eigenvalues -- 1.78118 1.83545 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02177 2.05149 2.05679 2.07262 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21618 Alpha virt. eigenvalues -- 2.24407 2.26305 2.31063 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39121 2.41235 2.44116 2.46304 2.46836 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57288 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72696 2.77713 Alpha virt. eigenvalues -- 2.82178 2.82569 2.86896 2.89867 2.92675 Alpha virt. eigenvalues -- 2.99074 3.15598 4.01870 4.17456 4.21393 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41454 4.42803 4.56004 Alpha virt. eigenvalues -- 4.56468 4.71280 5.03157 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 0.00000 0.00002 0.99305 0.00004 0.00000 2 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 3 2PX 0.00001 0.00018 0.00080 -0.00003 0.00000 4 2PY 0.00043 -0.00002 0.00000 0.00000 0.00016 5 2PZ -0.00001 -0.00021 -0.00055 -0.00008 0.00000 6 3S -0.00010 -0.00298 -0.01388 0.00267 0.00000 7 3PX -0.00002 -0.00054 -0.00080 0.00169 0.00000 8 3PY -0.00121 0.00004 0.00000 0.00000 0.00002 9 3PZ 0.00002 0.00067 -0.00020 -0.00042 0.00000 10 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 11 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 12 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 13 4XY 0.00012 0.00000 0.00000 0.00000 0.00001 14 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 15 4YZ -0.00015 0.00001 0.00000 0.00000 0.00004 16 2 C 1S -0.00001 0.00000 -0.00016 0.70212 0.70268 17 2S -0.00010 0.00018 -0.00039 0.03511 0.03657 18 2PX 0.00024 -0.00021 -0.00001 -0.00041 -0.00030 19 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 20 2PZ -0.00010 0.00008 -0.00001 0.00042 0.00051 21 3S 0.00164 -0.00131 0.00126 -0.01052 -0.02626 22 3PX -0.00126 0.00071 -0.00074 -0.00038 -0.00034 23 3PY -0.00023 0.00039 0.00050 0.00064 -0.00514 24 3PZ 0.00051 -0.00016 0.00090 -0.00151 -0.00481 25 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 26 4YY -0.00010 0.00002 -0.00007 -0.00643 -0.00582 27 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 28 4XY -0.00006 0.00008 -0.00003 0.00006 -0.00001 29 4XZ 0.00006 -0.00006 -0.00014 -0.00009 -0.00006 30 4YZ 0.00002 -0.00005 0.00001 0.00011 -0.00003 31 3 C 1S 0.00001 0.00000 -0.00016 0.70231 -0.70248 32 2S 0.00012 0.00017 -0.00039 0.03512 -0.03656 33 2PX -0.00026 -0.00019 -0.00001 -0.00041 0.00030 34 2PY 0.00010 0.00009 0.00015 -0.00009 -0.00004 35 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00051 36 3S -0.00173 -0.00119 0.00126 -0.01053 0.02625 37 3PX 0.00130 0.00062 -0.00074 -0.00038 0.00034 38 3PY -0.00025 -0.00037 -0.00050 -0.00064 -0.00514 39 3PZ -0.00052 -0.00013 0.00090 -0.00151 0.00481 40 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 41 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 42 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 43 4XY -0.00006 -0.00007 0.00003 -0.00006 -0.00001 44 4XZ -0.00007 -0.00005 -0.00014 -0.00009 0.00006 45 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 46 4 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 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78 4XX 0.00515 79 4YY -0.00267 80 4ZZ -0.00986 81 4XY 0.00757 82 4XZ 0.00338 83 4YZ 0.00547 84 10 C 1S 1.99207 85 2S 0.70481 86 2PX 0.68837 87 2PY 0.76738 88 2PZ 0.60141 89 3S 0.52879 90 3PX 0.24977 91 3PY 0.19742 92 3PZ 0.37926 93 4XX 0.00056 94 4YY 0.00282 95 4ZZ -0.01856 96 4XY 0.01249 97 4XZ 0.00419 98 4YZ 0.00741 99 11 C 1S 1.99295 100 2S 0.68124 101 2PX 0.68961 102 2PY 0.72281 103 2PZ 0.68573 104 3S 0.59377 105 3PX 0.22731 106 3PY 0.29307 107 3PZ 0.23823 108 4XX -0.00487 109 4YY 0.01098 110 4ZZ -0.00444 111 4XY 0.00600 112 4XZ 0.01053 113 4YZ 0.00589 114 12 C 1S 1.99295 115 2S 0.68124 116 2PX 0.68961 117 2PY 0.72281 118 2PZ 0.68573 119 3S 0.59377 120 3PX 0.22731 121 3PY 0.29307 122 3PZ 0.23823 123 4XX -0.00487 124 4YY 0.01098 125 4ZZ -0.00444 126 4XY 0.00600 127 4XZ 0.01053 128 4YZ 0.00589 129 13 C 1S 1.99207 130 2S 0.70481 131 2PX 0.68837 132 2PY 0.76738 133 2PZ 0.60141 134 3S 0.52879 135 3PX 0.24977 136 3PY 0.19742 137 3PZ 0.37926 138 4XX 0.00056 139 4YY 0.00282 140 4ZZ -0.01856 141 4XY 0.01249 142 4XZ 0.00419 143 4YZ 0.00741 144 14 H 1S 0.53036 145 2S 0.33891 146 15 H 1S 0.53036 147 2S 0.33891 148 16 C 1S 1.99223 149 2S 0.68035 150 2PX 0.72683 151 2PY 0.68418 152 2PZ 0.68604 153 3S 0.59556 154 3PX 0.33935 155 3PY 0.27163 156 3PZ 0.27918 157 4XX 0.00595 158 4YY -0.00232 159 4ZZ -0.00199 160 4XY 0.00707 161 4XZ 0.00963 162 4YZ 0.00714 163 17 H 1S 0.53027 164 2S 0.31902 165 18 H 1S 0.53167 166 2S 0.32674 167 19 C 1S 1.99223 168 2S 0.68035 169 2PX 0.72683 170 2PY 0.68418 171 2PZ 0.68604 172 3S 0.59556 173 3PX 0.33935 174 3PY 0.27163 175 3PZ 0.27918 176 4XX 0.00595 177 4YY -0.00232 178 4ZZ -0.00199 179 4XY 0.00707 180 4XZ 0.00963 181 4YZ 0.00715 182 20 H 1S 0.53027 183 2S 0.31902 184 21 H 1S 0.53167 185 2S 0.32674 186 22 H 1S 0.53498 187 2S 0.33522 188 23 H 1S 0.53498 189 2S 0.33522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.641938 -0.057768 -0.057768 0.352795 0.005693 0.005693 2 C -0.057768 4.895954 0.330847 0.002015 0.375346 -0.036501 3 C -0.057768 0.330847 4.895953 0.002015 -0.036502 0.375346 4 H 0.352795 0.002015 0.002015 0.701758 -0.000608 -0.000608 5 H 0.005693 0.375346 -0.036502 -0.000608 0.615020 -0.006016 6 H 0.005693 -0.036501 0.375346 -0.000608 -0.006016 0.615020 7 H 0.373219 0.002828 0.002828 -0.073487 0.000248 0.000248 8 O 0.264206 -0.032034 0.227043 -0.053399 0.002697 -0.042462 9 O 0.264205 0.227043 -0.032034 -0.053399 -0.042462 0.002697 10 C -0.000127 -0.033694 -0.017403 -0.000110 0.002432 0.001584 11 C 0.001078 0.347123 -0.048197 0.002673 -0.063395 0.003265 12 C 0.001078 -0.048197 0.347123 0.002673 0.003265 -0.063395 13 C -0.000127 -0.017403 -0.033694 -0.000110 0.001584 0.002432 14 H 0.000001 0.002220 0.000008 0.000000 0.000333 0.000010 15 H 0.000001 0.000008 0.002220 0.000000 0.000010 0.000333 16 C 0.000602 -0.025787 -0.024581 -0.001132 0.006121 0.000110 17 H -0.000480 -0.009896 0.002526 0.000190 0.000255 -0.000040 18 H 0.000015 0.004510 0.000201 0.000022 -0.000159 0.000008 19 C 0.000602 -0.024581 -0.025787 -0.001132 0.000110 0.006121 20 H -0.000480 0.002526 -0.009896 0.000190 -0.000040 0.000255 21 H 0.000015 0.000201 0.004510 0.000022 0.000008 -0.000159 22 H -0.000360 0.005517 -0.036973 0.000073 -0.000168 -0.004994 23 H -0.000360 -0.036973 0.005516 0.000073 -0.004994 -0.000168 7 8 9 10 11 12 1 C 0.373219 0.264206 0.264205 -0.000127 0.001078 0.001078 2 C 0.002828 -0.032034 0.227043 -0.033694 0.347123 -0.048197 3 C 0.002828 0.227043 -0.032034 -0.017403 -0.048197 0.347123 4 H -0.073487 -0.053399 -0.053399 -0.000110 0.002673 0.002673 5 H 0.000248 0.002697 -0.042462 0.002432 -0.063395 0.003265 6 H 0.000248 -0.042462 0.002697 0.001584 0.003265 -0.063395 7 H 0.617920 -0.033606 -0.033605 0.000015 -0.000426 -0.000426 8 O -0.033606 8.257481 -0.048502 0.000846 -0.001098 -0.045179 9 O -0.033605 -0.048502 8.257483 0.002474 -0.045180 -0.001099 10 C 0.000015 0.000846 0.002474 4.978392 0.345820 -0.051476 11 C -0.000426 -0.001098 -0.045180 0.345820 5.070541 0.009584 12 C -0.000426 -0.045179 -0.001099 -0.051476 0.009584 5.070543 13 C 0.000015 0.002474 0.000846 0.654523 -0.051476 0.345819 14 H 0.000000 0.000003 -0.000051 0.366283 -0.041981 0.005506 15 H 0.000000 -0.000051 0.000003 -0.047069 0.005506 -0.041981 16 C 0.000148 0.000883 -0.001635 -0.025713 0.345632 -0.039857 17 H 0.000119 -0.000390 0.009465 0.005132 -0.033509 0.001502 18 H -0.000002 -0.000019 0.000158 -0.004797 -0.030501 0.001613 19 C 0.000148 -0.001635 0.000883 -0.033367 -0.039857 0.345632 20 H 0.000119 0.009465 -0.000390 0.000880 0.001502 -0.033509 21 H -0.000002 0.000158 -0.000019 0.002125 0.001613 -0.030501 22 H -0.000002 0.000839 -0.000074 0.006776 -0.000011 0.370090 23 H -0.000002 -0.000074 0.000839 -0.035312 0.370090 -0.000011 13 14 15 16 17 18 1 C -0.000127 0.000001 0.000001 0.000602 -0.000480 0.000015 2 C -0.017403 0.002220 0.000008 -0.025787 -0.009896 0.004510 3 C -0.033694 0.000008 0.002220 -0.024581 0.002526 0.000201 4 H -0.000110 0.000000 0.000000 -0.001132 0.000190 0.000022 5 H 0.001584 0.000333 0.000010 0.006121 0.000255 -0.000159 6 H 0.002432 0.000010 0.000333 0.000110 -0.000040 0.000008 7 H 0.000015 0.000000 0.000000 0.000148 0.000119 -0.000002 8 O 0.002474 0.000003 -0.000051 0.000883 -0.000390 -0.000019 9 O 0.000846 -0.000051 0.000003 -0.001635 0.009465 0.000158 10 C 0.654523 0.366283 -0.047069 -0.025713 0.005132 -0.004797 11 C -0.051476 -0.041981 0.005506 0.345632 -0.033509 -0.030501 12 C 0.345819 0.005506 -0.041981 -0.039857 0.001502 0.001613 13 C 4.978394 -0.047069 0.366283 -0.033367 0.000880 0.002125 14 H -0.047069 0.592961 -0.006582 0.003483 -0.000181 0.000493 15 H 0.366283 -0.006582 0.592961 -0.000176 0.000019 -0.000003 16 C -0.033367 0.003483 -0.000176 5.086294 0.362107 0.368588 17 H 0.000880 -0.000181 0.000019 0.362107 0.587256 -0.035696 18 H 0.002125 0.000493 -0.000003 0.368588 -0.035696 0.591213 19 C -0.025713 -0.000176 0.003483 0.357693 -0.032806 -0.030335 20 H 0.005132 0.000019 -0.000181 -0.032807 -0.009996 0.004162 21 H -0.004798 -0.000003 0.000493 -0.030335 0.004162 -0.010652 22 H -0.035312 -0.000131 -0.005881 0.005162 -0.000134 -0.000145 23 H 0.006776 -0.005881 -0.000131 -0.040577 -0.001200 -0.002393 19 20 21 22 23 1 C 0.000602 -0.000480 0.000015 -0.000360 -0.000360 2 C -0.024581 0.002526 0.000201 0.005517 -0.036973 3 C -0.025787 -0.009896 0.004510 -0.036973 0.005516 4 H -0.001132 0.000190 0.000022 0.000073 0.000073 5 H 0.000110 -0.000040 0.000008 -0.000168 -0.004994 6 H 0.006121 0.000255 -0.000159 -0.004994 -0.000168 7 H 0.000148 0.000119 -0.000002 -0.000002 -0.000002 8 O -0.001635 0.009465 0.000158 0.000839 -0.000074 9 O 0.000883 -0.000390 -0.000019 -0.000074 0.000839 10 C -0.033367 0.000880 0.002125 0.006776 -0.035312 11 C -0.039857 0.001502 0.001613 -0.000011 0.370090 12 C 0.345632 -0.033509 -0.030501 0.370090 -0.000011 13 C -0.025713 0.005132 -0.004798 -0.035312 0.006776 14 H -0.000176 0.000019 -0.000003 -0.000131 -0.005881 15 H 0.003483 -0.000181 0.000493 -0.005881 -0.000131 16 C 0.357693 -0.032807 -0.030335 0.005162 -0.040577 17 H -0.032806 -0.009996 0.004162 -0.000134 -0.001200 18 H -0.030335 0.004162 -0.010652 -0.000145 -0.002393 19 C 5.086294 0.362107 0.368588 -0.040577 0.005162 20 H 0.362107 0.587258 -0.035696 -0.001200 -0.000134 21 H 0.368588 -0.035696 0.591213 -0.002393 -0.000145 22 H -0.040577 -0.001200 -0.002393 0.610101 0.000000 23 H 0.005162 -0.000134 -0.000145 0.000000 0.610101 Mulliken charges: 1 1 C 0.206327 2 C 0.126695 3 C 0.126695 4 H 0.119488 5 H 0.141222 6 H 0.141222 7 H 0.143702 8 O -0.507646 9 O -0.507647 10 C -0.118215 11 C -0.148798 12 C -0.148798 13 C -0.118215 14 H 0.130734 15 H 0.130734 16 C -0.280857 17 H 0.150713 18 H 0.141594 19 C -0.280857 20 H 0.150713 21 H 0.141594 22 H 0.129800 23 H 0.129800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469517 2 C 0.267917 3 C 0.267917 8 O -0.507646 9 O -0.507647 10 C 0.012520 11 C -0.018998 12 C -0.018998 13 C 0.012519 16 C 0.011450 19 C 0.011450 Electronic spatial extent (au): = 1323.8426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3954 Y= 0.0000 Z= 0.1067 Tot= 1.3994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4590 YY= -66.6805 ZZ= -63.5026 XY= 0.0000 XZ= -2.2490 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4217 YY= -1.7998 ZZ= 1.3781 XY= 0.0000 XZ= -2.2490 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0244 YYY= 0.0001 ZZZ= -2.8503 XYY= 8.7966 XXY= -0.0001 XXZ= 1.5932 XZZ= -5.9712 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7150 YYYY= -446.1390 ZZZZ= -383.2056 XXXY= 0.0003 XXXZ= -18.3420 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 7.7465 ZZZY= 0.0001 XXYY= -234.1656 XXZZ= -209.6018 YYZZ= -135.7995 XXYZ= 0.0000 YYXZ= -4.0964 ZZXY= -0.0001 N-N= 6.768646166567D+02 E-N=-2.518921486993D+03 KE= 4.960157328296D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276280 15.888567 4 O -10.237984 15.886701 5 O -10.237800 15.895173 6 O -10.192158 15.895091 7 O -10.192129 15.885741 8 O -10.185320 15.874786 9 O -10.184477 15.888910 10 O -10.182568 15.882785 11 O -10.182386 15.889138 12 O -1.082179 2.272909 13 O -0.991858 2.736008 14 O -0.862673 1.369835 15 O -0.752368 1.586334 16 O -0.749560 1.504889 17 O -0.741181 1.507919 18 O -0.641569 1.710413 19 O -0.618470 1.581096 20 O -0.592238 1.505124 21 O -0.587800 1.480888 22 O -0.527941 1.019405 23 O -0.509539 1.090737 24 O -0.497699 1.537383 25 O -0.485261 1.473042 26 O -0.448347 1.147832 27 O -0.437968 1.530498 28 O -0.433320 1.391067 29 O -0.405294 1.380823 30 O -0.405042 1.341038 31 O -0.394952 1.177147 32 O -0.386047 1.201129 33 O -0.376011 1.489384 34 O -0.351924 1.595985 35 O -0.335965 2.232598 36 O -0.323678 1.652526 37 O -0.307106 1.458530 38 O -0.299960 1.564009 39 O -0.262197 2.081940 40 O -0.261258 1.597074 41 O -0.237732 1.751527 42 V 0.012002 1.420131 43 V 0.081308 0.928608 44 V 0.101527 1.057192 45 V 0.109086 0.991379 46 V 0.130882 1.875035 47 V 0.135918 1.155854 48 V 0.140622 1.546573 49 V 0.144997 1.066047 50 V 0.154698 1.194867 51 V 0.171916 1.351348 52 V 0.173279 1.563053 53 V 0.176104 1.276544 54 V 0.202034 1.723104 55 V 0.205305 1.205825 56 V 0.210670 1.601311 57 V 0.220238 1.666720 58 V 0.223645 1.690870 59 V 0.227630 1.186329 60 V 0.239909 1.564276 61 V 0.246731 1.897645 62 V 0.255221 1.660853 63 V 0.280590 1.671442 64 V 0.317107 2.495727 65 V 0.345307 1.893910 66 V 0.398420 2.188018 67 V 0.422397 2.115177 68 V 0.487666 1.683540 69 V 0.500291 1.874836 70 V 0.516237 1.797143 71 V 0.538638 1.935748 72 V 0.552033 2.649918 73 V 0.555049 2.022803 74 V 0.564198 2.301659 75 V 0.595792 2.315338 76 V 0.595979 2.435878 77 V 0.611271 2.342584 78 V 0.622507 2.207610 79 V 0.635244 2.521477 80 V 0.640672 2.283208 81 V 0.667169 2.358574 82 V 0.675205 2.460656 83 V 0.678651 2.701688 84 V 0.710874 2.371440 85 V 0.711419 2.257582 86 V 0.768230 2.206639 87 V 0.784677 2.153978 88 V 0.807887 2.693033 89 V 0.810952 2.249300 90 V 0.825030 2.395201 91 V 0.831580 2.609393 92 V 0.845350 2.784601 93 V 0.848273 2.792830 94 V 0.852543 2.492591 95 V 0.864612 2.688575 96 V 0.867537 2.607173 97 V 0.880283 2.586366 98 V 0.898995 2.533278 99 V 0.916032 2.689541 100 V 0.920730 2.403203 101 V 0.933685 2.517888 102 V 0.940876 2.862104 103 V 0.948590 2.797676 104 V 0.963654 2.540268 105 V 1.026798 2.600083 106 V 1.032070 2.802317 107 V 1.087935 2.312701 108 V 1.106563 2.872441 109 V 1.112226 3.112395 110 V 1.160035 2.386233 111 V 1.174803 2.557108 112 V 1.198253 2.562511 113 V 1.213514 2.288484 114 V 1.256032 2.482502 115 V 1.304704 2.608980 116 V 1.330208 2.550704 117 V 1.373029 2.939068 118 V 1.392211 2.868418 119 V 1.485270 2.626411 120 V 1.488908 2.678643 121 V 1.532452 2.725651 122 V 1.583305 2.743499 123 V 1.608981 2.758667 124 V 1.626662 2.900508 125 V 1.638734 2.834858 126 V 1.671440 2.897454 127 V 1.699202 2.985533 128 V 1.712294 3.009371 129 V 1.743265 2.988614 130 V 1.766140 3.038943 131 V 1.771468 3.105908 132 V 1.781180 3.047484 133 V 1.835450 3.347663 134 V 1.837238 3.057169 135 V 1.871272 3.326351 136 V 1.905991 3.274536 137 V 1.925471 3.387409 138 V 1.932739 3.290510 139 V 1.997074 3.525197 140 V 2.011353 3.876942 141 V 2.014798 3.693350 142 V 2.021771 3.390638 143 V 2.051486 3.637692 144 V 2.056786 3.502340 145 V 2.072623 3.515852 146 V 2.096425 3.527817 147 V 2.124965 3.542111 148 V 2.129598 3.629471 149 V 2.187366 3.452657 150 V 2.210560 3.741702 151 V 2.216184 3.873990 152 V 2.244067 3.806259 153 V 2.263049 3.674765 154 V 2.310632 3.759541 155 V 2.366546 3.767913 156 V 2.373205 3.814502 157 V 2.391210 3.785282 158 V 2.412351 3.733863 159 V 2.441162 4.009323 160 V 2.463044 3.895589 161 V 2.468363 3.929105 162 V 2.488344 3.944742 163 V 2.544556 3.988153 164 V 2.572877 4.036085 165 V 2.623861 4.313224 166 V 2.669987 4.162930 167 V 2.676463 4.200256 168 V 2.695469 4.183630 169 V 2.706652 4.236252 170 V 2.726964 4.238464 171 V 2.777128 4.474551 172 V 2.821784 4.340536 173 V 2.825687 4.374269 174 V 2.868960 4.647921 175 V 2.898672 4.626146 176 V 2.926748 4.663656 177 V 2.990736 4.591596 178 V 3.155981 5.126564 179 V 4.018697 10.854035 180 V 4.174555 10.154320 181 V 4.213930 10.609897 182 V 4.268073 10.215035 183 V 4.274125 10.388662 184 V 4.414539 10.638087 185 V 4.428027 10.558961 186 V 4.560043 10.554758 187 V 4.564675 10.637078 188 V 4.712797 11.132433 189 V 5.031569 12.107944 Total kinetic energy from orbitals= 4.960157328296D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d)|C9H12O2|HNT14|12-M ar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-2.2963628997,-0 .000036312,0.3063688699|C,-0.4328591353,-0.7772534863,-0.8242012107|C, -0.4328705398,0.7773680751,-0.8240885368|H,-2.1772952202,-0.0001095338 ,1.4026702414|H,-0.4056776152,-1.18539694,-1.8392517876|H,-0.405685512 6,1.1856599935,-1.8390791679|H,-3.3645285602,-0.0000289858,0.056556497 7|O,-1.6908273433,1.1449453471,-0.2567340492|O,-1.6908041713,-1.144932 7262,-0.2568854342|C,2.0139037664,-0.6696939216,-0.6655424689|C,0.7919 137847,-1.2957047304,-0.02595139|C,0.7918904258,1.2957214443,-0.025756 5439|C,2.0138920961,0.6698286105,-0.6654412679|H,2.8196732081,-1.27564 65122,-1.0715820238|H,2.8196505,1.2758567636,-1.0713899285|C,0.6941731 499,-0.7774071509,1.4358731803|H,-0.2154977858,-1.1769807581,1.8958476 678|H,1.5402852335,-1.1685319911,2.0095439051|C,0.6941587071,0.7772028 684,1.4359896519|H,-0.2155192594,1.1766907714,1.896025175|H,1.54026310 72,1.1682576163,2.0097196358|H,0.8160579242,2.3892960889,-0.048215975| H,0.8161011397,-2.3892755307,-0.0485740405||Version=EM64W-G09RevD.01|S tate=1-A|HF=-500.58488|RMSD=8.176e-009|RMSF=5.787e-005|Dipole=0.548930 9,0.0000036,0.0426537|Quadrupole=0.3176765,-1.3381133,1.0204368,0.0001 347,-1.6729778,-0.0001575|PG=C01 [X(C9H12O2)]||@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 19 minutes 13.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 17:35:49 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_PRODUCTEXOB3LYPXXY.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2963628997,-0.000036312,0.3063688699 C,0,-0.4328591353,-0.7772534863,-0.8242012107 C,0,-0.4328705398,0.7773680751,-0.8240885368 H,0,-2.1772952202,-0.0001095338,1.4026702414 H,0,-0.4056776152,-1.18539694,-1.8392517876 H,0,-0.4056855126,1.1856599935,-1.8390791679 H,0,-3.3645285602,-0.0000289858,0.0565564977 O,0,-1.6908273433,1.1449453471,-0.2567340492 O,0,-1.6908041713,-1.1449327262,-0.2568854342 C,0,2.0139037664,-0.6696939216,-0.6655424689 C,0,0.7919137847,-1.2957047304,-0.02595139 C,0,0.7918904258,1.2957214443,-0.0257565439 C,0,2.0138920961,0.6698286105,-0.6654412679 H,0,2.8196732081,-1.2756465122,-1.0715820238 H,0,2.8196505,1.2758567636,-1.0713899285 C,0,0.6941731499,-0.7774071509,1.4358731803 H,0,-0.2154977858,-1.1769807581,1.8958476678 H,0,1.5402852335,-1.1685319911,2.0095439051 C,0,0.6941587071,0.7772028684,1.4359896519 H,0,-0.2155192594,1.1766907714,1.896025175 H,0,1.5402631072,1.1682576163,2.0097196358 H,0,0.8160579242,2.3892960889,-0.048215975 H,0,0.8161011397,-2.3892755307,-0.0485740405 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1027 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.097 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4124 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5546 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0944 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4281 calculate D2E/DX2 analytically ! ! R8 R(2,11) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4281 calculate D2E/DX2 analytically ! ! R11 R(3,12) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5147 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3395 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.5541 calculate D2E/DX2 analytically ! ! R16 R(11,23) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5147 calculate D2E/DX2 analytically ! ! R18 R(12,19) 1.5541 calculate D2E/DX2 analytically ! ! R19 R(12,22) 1.0941 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0869 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0945 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.5546 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0949 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 109.3617 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.4952 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.495 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.0673 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.0674 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.321 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.9017 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 104.9174 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 109.5242 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 107.1167 calculate D2E/DX2 analytically ! ! A11 A(5,2,11) 109.4543 calculate D2E/DX2 analytically ! ! A12 A(9,2,11) 113.8929 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 111.9018 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 104.9173 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 109.5242 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 107.1166 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 109.4541 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 113.8932 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 109.1107 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 109.1107 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 114.4098 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 121.6976 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 123.8865 calculate D2E/DX2 analytically ! ! A24 A(2,11,10) 106.3541 calculate D2E/DX2 analytically ! ! A25 A(2,11,16) 108.8409 calculate D2E/DX2 analytically ! ! A26 A(2,11,23) 109.9316 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 108.0654 calculate D2E/DX2 analytically ! ! A28 A(10,11,23) 112.7395 calculate D2E/DX2 analytically ! ! A29 A(16,11,23) 110.7443 calculate D2E/DX2 analytically ! ! A30 A(3,12,13) 106.354 calculate D2E/DX2 analytically ! ! A31 A(3,12,19) 108.8411 calculate D2E/DX2 analytically ! ! A32 A(3,12,22) 109.9316 calculate D2E/DX2 analytically ! ! A33 A(13,12,19) 108.0654 calculate D2E/DX2 analytically ! ! A34 A(13,12,22) 112.7395 calculate D2E/DX2 analytically ! ! A35 A(19,12,22) 110.7444 calculate D2E/DX2 analytically ! ! A36 A(10,13,12) 114.4098 calculate D2E/DX2 analytically ! ! A37 A(10,13,15) 123.8865 calculate D2E/DX2 analytically ! ! A38 A(12,13,15) 121.6976 calculate D2E/DX2 analytically ! ! A39 A(11,16,17) 109.0094 calculate D2E/DX2 analytically ! ! A40 A(11,16,18) 108.9789 calculate D2E/DX2 analytically ! ! A41 A(11,16,19) 109.4863 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.958 calculate D2E/DX2 analytically ! ! A43 A(17,16,19) 111.4022 calculate D2E/DX2 analytically ! ! A44 A(18,16,19) 110.9354 calculate D2E/DX2 analytically ! ! A45 A(12,19,16) 109.4863 calculate D2E/DX2 analytically ! ! A46 A(12,19,20) 109.0094 calculate D2E/DX2 analytically ! ! A47 A(12,19,21) 108.9789 calculate D2E/DX2 analytically ! ! A48 A(16,19,20) 111.4022 calculate D2E/DX2 analytically ! ! A49 A(16,19,21) 110.9354 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 106.9579 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 102.0783 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.6782 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -19.0874 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -102.0789 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.6776 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 19.087 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0005 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 115.8088 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) -121.5623 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -115.81 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) -0.0007 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 122.6283 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,6) 121.5614 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,8) -122.6292 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,12) -0.0003 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -11.428 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -130.5032 calculate D2E/DX2 analytically ! ! D18 D(11,2,9,1) 108.327 calculate D2E/DX2 analytically ! ! D19 D(3,2,11,10) -55.8738 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,16) 60.3326 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,23) -178.2122 calculate D2E/DX2 analytically ! ! D22 D(5,2,11,10) 67.1499 calculate D2E/DX2 analytically ! ! D23 D(5,2,11,16) -176.6437 calculate D2E/DX2 analytically ! ! D24 D(5,2,11,23) -55.1885 calculate D2E/DX2 analytically ! ! D25 D(9,2,11,10) -172.991 calculate D2E/DX2 analytically ! ! D26 D(9,2,11,16) -56.7846 calculate D2E/DX2 analytically ! ! D27 D(9,2,11,23) 64.6706 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 11.4291 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 130.5043 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -108.3261 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,13) 55.8743 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,19) -60.3321 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,22) 178.2125 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,13) -67.1494 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,19) 176.6442 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,22) 55.1889 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,13) 172.9916 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,19) 56.7852 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,22) -64.6702 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,2) 58.9584 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,16) -57.7678 calculate D2E/DX2 analytically ! ! D42 D(13,10,11,23) 179.5027 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,2) -121.9074 calculate D2E/DX2 analytically ! ! D44 D(14,10,11,16) 121.3663 calculate D2E/DX2 analytically ! ! D45 D(14,10,11,23) -1.3632 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,12) 0.0 calculate D2E/DX2 analytically ! ! D47 D(11,10,13,15) 179.1126 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,12) -179.1126 calculate D2E/DX2 analytically ! ! D49 D(14,10,13,15) 0.0001 calculate D2E/DX2 analytically ! ! D50 D(2,11,16,17) 61.7856 calculate D2E/DX2 analytically ! ! D51 D(2,11,16,18) 178.1905 calculate D2E/DX2 analytically ! ! D52 D(2,11,16,19) -60.3088 calculate D2E/DX2 analytically ! ! D53 D(10,11,16,17) 176.8883 calculate D2E/DX2 analytically ! ! D54 D(10,11,16,18) -66.7068 calculate D2E/DX2 analytically ! ! D55 D(10,11,16,19) 54.7939 calculate D2E/DX2 analytically ! ! D56 D(23,11,16,17) -59.1724 calculate D2E/DX2 analytically ! ! D57 D(23,11,16,18) 57.2325 calculate D2E/DX2 analytically ! ! D58 D(23,11,16,19) 178.7332 calculate D2E/DX2 analytically ! ! D59 D(3,12,13,10) -58.9585 calculate D2E/DX2 analytically ! ! D60 D(3,12,13,15) 121.9073 calculate D2E/DX2 analytically ! ! D61 D(19,12,13,10) 57.7678 calculate D2E/DX2 analytically ! ! D62 D(19,12,13,15) -121.3664 calculate D2E/DX2 analytically ! ! D63 D(22,12,13,10) -179.5026 calculate D2E/DX2 analytically ! ! D64 D(22,12,13,15) 1.3632 calculate D2E/DX2 analytically ! ! D65 D(3,12,19,16) 60.3088 calculate D2E/DX2 analytically ! ! D66 D(3,12,19,20) -61.7857 calculate D2E/DX2 analytically ! ! D67 D(3,12,19,21) -178.1905 calculate D2E/DX2 analytically ! ! D68 D(13,12,19,16) -54.7939 calculate D2E/DX2 analytically ! ! D69 D(13,12,19,20) -176.8884 calculate D2E/DX2 analytically ! ! D70 D(13,12,19,21) 66.7068 calculate D2E/DX2 analytically ! ! D71 D(22,12,19,16) -178.7332 calculate D2E/DX2 analytically ! ! D72 D(22,12,19,20) 59.1724 calculate D2E/DX2 analytically ! ! D73 D(22,12,19,21) -57.2325 calculate D2E/DX2 analytically ! ! D74 D(11,16,19,12) 0.0 calculate D2E/DX2 analytically ! ! D75 D(11,16,19,20) 120.65 calculate D2E/DX2 analytically ! ! D76 D(11,16,19,21) -120.314 calculate D2E/DX2 analytically ! ! D77 D(17,16,19,12) -120.65 calculate D2E/DX2 analytically ! ! D78 D(17,16,19,20) 0.0001 calculate D2E/DX2 analytically ! ! D79 D(17,16,19,21) 119.0361 calculate D2E/DX2 analytically ! ! D80 D(18,16,19,12) 120.3139 calculate D2E/DX2 analytically ! ! D81 D(18,16,19,20) -119.0361 calculate D2E/DX2 analytically ! ! D82 D(18,16,19,21) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296363 -0.000036 0.306369 2 6 0 -0.432859 -0.777253 -0.824201 3 6 0 -0.432871 0.777368 -0.824089 4 1 0 -2.177295 -0.000110 1.402670 5 1 0 -0.405678 -1.185397 -1.839252 6 1 0 -0.405686 1.185660 -1.839079 7 1 0 -3.364529 -0.000029 0.056556 8 8 0 -1.690827 1.144945 -0.256734 9 8 0 -1.690804 -1.144933 -0.256885 10 6 0 2.013904 -0.669694 -0.665542 11 6 0 0.791914 -1.295705 -0.025951 12 6 0 0.791890 1.295721 -0.025757 13 6 0 2.013892 0.669829 -0.665441 14 1 0 2.819673 -1.275647 -1.071582 15 1 0 2.819651 1.275857 -1.071390 16 6 0 0.694173 -0.777407 1.435873 17 1 0 -0.215498 -1.176981 1.895848 18 1 0 1.540285 -1.168532 2.009544 19 6 0 0.694159 0.777203 1.435990 20 1 0 -0.215519 1.176691 1.896025 21 1 0 1.540263 1.168258 2.009720 22 1 0 0.816058 2.389296 -0.048216 23 1 0 0.816101 -2.389276 -0.048574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314066 0.000000 3 C 2.314065 1.554622 0.000000 4 H 1.102748 2.933593 2.933589 0.000000 5 H 3.095716 1.094371 2.209919 3.879896 0.000000 6 H 3.095720 2.209920 1.094371 3.879896 2.371057 7 H 1.096989 3.158243 3.158243 1.794866 3.708637 8 O 1.412353 2.366295 1.428096 2.073988 3.096202 9 O 1.412354 1.428097 2.366296 2.073986 2.038890 10 C 4.468943 2.454260 2.847074 4.721440 2.738233 11 C 3.365508 1.551149 2.536681 3.540583 2.175879 12 C 3.365502 2.536681 1.551149 3.540571 3.298315 13 C 4.468941 2.847076 2.454258 4.721436 3.267110 14 H 5.449748 3.299782 3.854240 5.720019 3.316678 15 H 5.449745 3.854242 3.299779 5.720011 4.129179 16 C 3.289892 2.525498 2.965633 2.975000 3.478875 17 H 2.870826 2.757842 3.356305 2.340278 3.739947 18 H 4.357299 3.475127 3.963501 3.943845 4.312805 19 C 3.289888 2.965631 2.525500 2.974991 3.973493 20 H 2.870819 3.356302 2.757847 2.340261 4.423563 21 H 4.357294 3.963500 3.475129 3.943835 4.913345 22 H 3.939772 3.491272 2.181768 4.095668 4.180775 23 H 3.939782 2.181769 3.491273 4.095686 2.479636 6 7 8 9 10 6 H 0.000000 7 H 3.708645 0.000000 8 O 2.038888 2.051924 0.000000 9 O 3.096212 2.051927 2.289878 0.000000 10 C 3.267099 5.467853 4.145488 3.757355 0.000000 11 C 3.298310 4.354491 3.489131 2.497989 1.514670 12 C 2.175877 4.354488 2.497994 3.489124 2.401146 13 C 2.738223 5.467851 3.757356 4.145486 1.339523 14 H 4.129167 6.414378 5.183421 4.585327 1.086881 15 H 3.316666 6.414376 4.585326 5.183420 2.144553 16 C 3.973491 4.356592 3.499798 2.947647 2.483795 17 H 4.423564 3.832049 3.493071 2.609946 3.433408 18 H 4.913341 5.407102 4.574744 3.946796 2.762108 19 C 3.478875 4.356589 2.947661 3.499783 2.872573 20 H 3.739953 3.832046 2.609964 3.493054 3.865371 21 H 4.312803 5.407099 3.946809 4.574729 3.280157 22 H 2.479635 4.816342 2.806486 4.338050 3.342656 23 H 4.180770 4.816349 4.338057 2.806485 2.184569 11 12 13 14 15 11 C 0.000000 12 C 2.591426 0.000000 13 C 2.401145 1.514670 0.000000 14 H 2.281568 3.437672 2.144553 0.000000 15 H 3.437672 2.281568 1.086881 2.551503 0.000000 16 C 1.554065 2.538459 2.872572 3.324654 3.875554 17 H 2.173082 3.289628 3.865370 4.245896 4.902350 18 H 2.172435 3.282543 3.280155 3.337910 4.135694 19 C 2.538459 1.554064 2.483795 3.875554 3.324654 20 H 3.289628 2.173082 3.433409 4.902351 4.245897 21 H 3.282544 2.172435 2.762108 4.135696 3.337910 22 H 3.685147 1.094072 2.184569 4.300414 2.510182 23 H 1.094072 3.685147 3.342656 2.510182 4.300414 16 17 18 19 20 16 C 0.000000 17 H 1.094868 0.000000 18 H 1.094524 1.759481 0.000000 19 C 1.554610 2.204037 2.197903 0.000000 20 H 2.204037 2.353672 2.931860 1.094869 0.000000 21 H 2.197903 2.931861 2.336790 1.094524 1.759480 22 H 3.499341 4.190683 4.173371 2.194669 2.512894 23 H 2.194668 2.512893 2.500101 3.499341 4.190683 21 22 23 21 H 0.000000 22 H 2.500101 0.000000 23 H 4.173371 4.778572 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 -2.290397 -0.000002 0.307653 2 6 0 -0.428297 -0.777305 -0.825168 3 6 0 -0.428298 0.777316 -0.825157 4 1 0 -2.169974 -0.000004 1.403806 5 1 0 -0.402372 -1.185515 -1.840225 6 1 0 -0.402365 1.185542 -1.840208 7 1 0 -3.358870 -0.000004 0.059161 8 8 0 -1.685550 1.144939 -0.256273 9 8 0 -1.685542 -1.144939 -0.256274 10 6 0 2.018661 -0.669751 -0.669540 11 6 0 0.797459 -1.295712 -0.028399 12 6 0 0.797452 1.295714 -0.028373 13 6 0 2.018658 0.669771 -0.669527 14 1 0 2.823924 -1.275736 -1.076536 15 1 0 2.823918 1.275768 -1.076511 16 6 0 0.701528 -0.777318 1.433512 17 1 0 -0.207577 -1.176856 1.894636 18 1 0 1.548346 -1.168411 2.006162 19 6 0 0.701523 0.777292 1.433526 20 1 0 -0.207583 1.176816 1.894660 21 1 0 1.548339 1.168379 2.006185 22 1 0 0.821599 2.389287 -0.050934 23 1 0 0.821611 -2.389285 -0.050979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115297 1.1809805 1.0821609 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.328222670453 -0.000003879102 0.581379875051 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.328222670453 -0.000003879102 0.581379875051 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.328222670453 -0.000003879102 0.581379875051 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.328222670453 -0.000003879102 0.581379875051 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.809363181302 -1.468894200089 -1.559341910855 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.809363181302 -1.468894200089 -1.559341910855 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.809363181302 -1.468894200089 -1.559341910855 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.809363181302 -1.468894200089 -1.559341910855 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.809365677963 1.468914798850 -1.559321370232 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.809365677963 1.468914798850 -1.559321370232 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.809365677963 1.468914798850 -1.559321370232 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.809365677963 1.468914798850 -1.559321370232 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.100657374716 -0.000008037887 2.652809593606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.100657374716 -0.000008037887 2.652809593606 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.760372944953 -2.240299494693 -3.477521005479 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.760372944953 -2.240299494693 -3.477521005479 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.760358805441 2.240348766749 -3.477488238726 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.760358805441 2.240348766749 -3.477488238726 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.347345071869 -0.000007874293 0.111797724815 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.347345071869 -0.000007874293 0.111797724815 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.185228337671 2.163620782573 -0.484285411499 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.185228337671 2.163620782573 -0.484285411499 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.185228337671 2.163620782573 -0.484285411499 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.185228337671 2.163620782573 -0.484285411499 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.185212581610 -2.163621663343 -0.484288133475 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.185212581610 -2.163621663343 -0.484288133475 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.185212581610 -2.163621663343 -0.484288133475 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.185212581610 -2.163621663343 -0.484288133475 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.814716896111 -1.265646395757 -1.265247738867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.814716896111 -1.265646395757 -1.265247738867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.814716896111 -1.265646395757 -1.265247738867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.814716896111 -1.265646395757 -1.265247738867 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.506978309478 -2.448541270506 -0.053665530499 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 1.506978309478 -2.448541270506 -0.053665530499 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 1.506978309478 -2.448541270506 -0.053665530499 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.506978309478 -2.448541270506 -0.053665530499 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 1.506965946733 2.448544506902 -0.053617999961 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 1.506965946733 2.448544506902 -0.053617999961 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 1.506965946733 2.448544506902 -0.053617999961 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 1.506965946733 2.448544506902 -0.053617999961 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 3.814711270306 1.265684345845 -1.265222256244 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 3.814711270306 1.265684345845 -1.265222256244 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 3.814711270306 1.265684345845 -1.265222256244 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 3.814711270306 1.265684345845 -1.265222256244 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 5.336443766802 -2.410790949729 -2.034357403890 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 5.336443766802 -2.410790949729 -2.034357403890 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 5.336432144839 2.410851482371 -2.034310131978 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 5.336432144839 2.410851482371 -2.034310131978 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 1.325695442752 -1.468918694102 2.708944550051 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 50 SP 3 bf 149 - 152 1.325695442752 -1.468918694102 2.708944550051 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 51 SP 1 bf 153 - 156 1.325695442752 -1.468918694102 2.708944550051 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 1.325695442752 -1.468918694102 2.708944550051 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 -0.392262848174 -2.223935323035 3.580343476306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 -0.392262848174 -2.223935323035 3.580343476306 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 2.925949287359 -2.207976888887 3.791096786194 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 2.925949287359 -2.207976888887 3.791096786194 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 1.325687213350 1.468868494042 2.708972275741 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 C19 Shell 58 SP 3 bf 168 - 171 1.325687213350 1.468868494042 2.708972275741 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 C19 Shell 59 SP 1 bf 172 - 175 1.325687213350 1.468868494042 2.708972275741 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 1.325687213350 1.468868494042 2.708972275741 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.392274562609 2.223859287149 3.580387662665 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.392274562609 2.223859287149 3.580387662665 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.925936131374 2.207915511645 3.791139706364 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.925936131374 2.207915511645 3.791139706364 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 1.552596634816 4.515098011447 -0.096251925993 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 1.552596634816 4.515098011447 -0.096251925993 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 1.552619702748 -4.515093681176 -0.096337249214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 1.552619702748 -4.515093681176 -0.096337249214 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8646166567 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_PRODUCTEXOB3LYPXXY.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) = -500.584879958 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. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.09D-13 5.97D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 399 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 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33596 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20531 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24673 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31711 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42240 0.48767 0.50029 0.51624 0.53864 Alpha virt. eigenvalues -- 0.55203 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71087 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93368 Alpha virt. eigenvalues -- 0.94088 0.94859 0.96365 1.02680 1.03207 Alpha virt. eigenvalues -- 1.08794 1.10656 1.11223 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25603 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37303 1.39221 1.48527 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58330 1.60898 1.62666 1.63873 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74327 1.76614 1.77147 Alpha virt. eigenvalues -- 1.78118 1.83545 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02177 2.05149 2.05679 2.07262 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21618 Alpha virt. eigenvalues -- 2.24407 2.26305 2.31063 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39121 2.41235 2.44116 2.46304 2.46836 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57288 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72696 2.77713 Alpha virt. eigenvalues -- 2.82178 2.82569 2.86896 2.89867 2.92675 Alpha virt. eigenvalues -- 2.99074 3.15598 4.01870 4.17456 4.21393 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41454 4.42803 4.56004 Alpha virt. eigenvalues -- 4.56468 4.71280 5.03157 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 0.00000 0.00002 0.99305 0.00004 0.00000 2 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 3 2PX 0.00001 0.00018 0.00080 -0.00003 0.00000 4 2PY 0.00043 -0.00001 0.00000 0.00000 0.00016 5 2PZ -0.00001 -0.00021 -0.00055 -0.00008 0.00000 6 3S -0.00010 -0.00298 -0.01388 0.00267 0.00000 7 3PX -0.00002 -0.00054 -0.00080 0.00169 0.00000 8 3PY -0.00121 0.00004 0.00000 0.00000 0.00002 9 3PZ 0.00002 0.00067 -0.00020 -0.00042 0.00000 10 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 11 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 12 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 13 4XY 0.00012 0.00000 0.00000 0.00000 0.00001 14 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 15 4YZ -0.00015 0.00001 0.00000 0.00000 0.00004 16 2 C 1S -0.00001 0.00000 -0.00016 0.70212 0.70268 17 2S -0.00010 0.00018 -0.00039 0.03511 0.03657 18 2PX 0.00024 -0.00021 -0.00001 -0.00041 -0.00030 19 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 20 2PZ -0.00010 0.00008 -0.00001 0.00042 0.00051 21 3S 0.00164 -0.00131 0.00126 -0.01052 -0.02626 22 3PX -0.00126 0.00071 -0.00074 -0.00038 -0.00034 23 3PY -0.00023 0.00039 0.00050 0.00064 -0.00514 24 3PZ 0.00051 -0.00016 0.00090 -0.00151 -0.00481 25 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 26 4YY -0.00010 0.00002 -0.00007 -0.00643 -0.00582 27 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 28 4XY -0.00006 0.00008 -0.00003 0.00006 -0.00001 29 4XZ 0.00006 -0.00006 -0.00014 -0.00009 -0.00006 30 4YZ 0.00002 -0.00005 0.00001 0.00011 -0.00003 31 3 C 1S 0.00001 0.00000 -0.00016 0.70231 -0.70248 32 2S 0.00012 0.00017 -0.00039 0.03512 -0.03656 33 2PX -0.00026 -0.00019 -0.00001 -0.00041 0.00030 34 2PY 0.00010 0.00009 0.00015 -0.00009 -0.00004 35 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00051 36 3S -0.00173 -0.00119 0.00126 -0.01053 0.02625 37 3PX 0.00130 0.00062 -0.00074 -0.00038 0.00034 38 3PY -0.00025 -0.00037 -0.00050 -0.00064 -0.00514 39 3PZ -0.00052 -0.00013 0.00090 -0.00151 0.00481 40 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 41 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 42 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 43 4XY -0.00006 -0.00007 0.00003 -0.00006 -0.00001 44 4XZ -0.00007 -0.00005 -0.00014 -0.00009 0.00006 45 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 46 4 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 47 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 48 5 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 49 2S 0.00002 0.00009 0.00025 0.00147 0.00095 50 6 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 51 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 52 7 H 1S 0.00001 0.00017 -0.00018 -0.00001 0.00000 53 2S 0.00000 0.00012 0.00230 0.00035 0.00000 54 8 O 1S 0.72542 0.67765 -0.00008 -0.00007 0.00019 55 2S 0.01875 0.01759 -0.00003 -0.00010 0.00066 56 2PX 0.00024 0.00022 0.00010 -0.00009 0.00006 57 2PY -0.00062 -0.00055 0.00002 -0.00001 -0.00002 58 2PZ 0.00004 0.00006 -0.00006 0.00005 0.00000 59 3S 0.00981 0.00902 0.00133 0.00109 -0.00555 60 3PX 0.00034 0.00019 -0.00062 0.00055 -0.00151 61 3PY -0.00024 -0.00037 0.00027 0.00042 0.00060 62 3PZ -0.00007 -0.00008 0.00032 -0.00027 0.00005 63 4XX -0.00605 -0.00562 -0.00018 -0.00036 0.00054 64 4YY -0.00604 -0.00571 -0.00050 -0.00005 0.00049 65 4ZZ -0.00603 -0.00561 0.00000 -0.00017 0.00042 66 4XY -0.00001 0.00000 -0.00016 0.00008 -0.00010 67 4XZ 0.00001 0.00004 0.00017 0.00022 -0.00029 68 4YZ 0.00002 0.00002 0.00022 -0.00002 0.00009 69 9 O 1S -0.67765 0.72542 -0.00008 -0.00007 -0.00019 70 2S -0.01751 0.01883 -0.00003 -0.00010 -0.00066 71 2PX -0.00022 0.00023 0.00010 -0.00009 -0.00006 72 2PY -0.00058 0.00059 -0.00002 0.00001 -0.00002 73 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 74 3S -0.00917 0.00966 0.00133 0.00109 0.00555 75 3PX -0.00033 0.00021 -0.00062 0.00055 0.00151 76 3PY -0.00021 0.00039 -0.00027 -0.00042 0.00060 77 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 78 4XX 0.00566 -0.00602 -0.00018 -0.00036 -0.00054 79 4YY 0.00564 -0.00611 -0.00050 -0.00005 -0.00049 80 4ZZ 0.00563 -0.00601 0.00000 -0.00017 -0.00042 81 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 82 4XZ 0.00000 0.00004 0.00017 0.00022 0.00029 83 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 84 10 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 85 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 86 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 87 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 88 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 89 3S 0.00100 -0.00049 0.00015 0.00059 -0.00007 90 3PX -0.00058 0.00027 -0.00033 -0.00023 -0.00018 91 3PY 0.00029 0.00005 0.00029 -0.00011 -0.00053 92 3PZ 0.00019 -0.00005 0.00014 0.00008 0.00009 93 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 94 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 95 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 96 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 97 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 98 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 99 11 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 100 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 101 2PX 0.00003 -0.00005 0.00000 0.00008 -0.00023 102 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 103 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 104 3S -0.00048 0.00014 -0.00126 0.00328 0.00682 105 3PX -0.00014 0.00026 0.00031 -0.00184 -0.00257 106 3PY -0.00019 0.00003 -0.00080 0.00067 0.00225 107 3PZ -0.00004 -0.00025 -0.00064 -0.00045 -0.00021 108 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 109 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 110 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 111 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 112 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 113 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 114 12 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 115 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 116 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 117 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 118 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 119 3S 0.00048 0.00011 -0.00126 0.00329 -0.00682 120 3PX 0.00016 0.00025 0.00031 -0.00184 0.00257 121 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 122 3PZ 0.00002 -0.00026 -0.00064 -0.00045 0.00021 123 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 124 4YY 0.00003 0.00002 0.00003 -0.00012 0.00023 125 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 126 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 127 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 128 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 129 13 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 130 2S 0.00012 0.00008 -0.00009 -0.00022 0.00022 131 2PX -0.00003 -0.00002 0.00002 0.00007 -0.00009 132 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 133 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 134 3S -0.00103 -0.00042 0.00015 0.00059 0.00007 135 3PX 0.00060 0.00023 -0.00033 -0.00023 0.00018 136 3PY 0.00029 -0.00007 -0.00029 0.00011 -0.00053 137 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 138 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 139 4YY 0.00003 0.00002 -0.00002 -0.00005 0.00014 140 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 141 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 142 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 143 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 144 14 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 145 2S 0.00017 -0.00005 0.00018 0.00000 -0.00004 146 15 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 147 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 148 16 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 149 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 150 2PX 0.00005 -0.00001 0.00010 0.00012 0.00015 151 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 152 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 153 3S 0.00014 0.00037 0.00102 0.00002 0.00081 154 3PX -0.00018 -0.00007 -0.00031 -0.00055 -0.00164 155 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 156 3PZ -0.00023 -0.00004 -0.00051 -0.00019 -0.00037 157 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 158 4YY -0.00002 -0.00002 -0.00006 -0.00010 -0.00014 159 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 160 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 161 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00005 162 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 163 17 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 164 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 165 18 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 166 2S 0.00013 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-0.025787 -0.001132 0.000110 0.006121 20 H -0.000480 0.002526 -0.009896 0.000190 -0.000040 0.000255 21 H 0.000015 0.000201 0.004510 0.000022 0.000008 -0.000159 22 H -0.000360 0.005517 -0.036973 0.000073 -0.000168 -0.004994 23 H -0.000360 -0.036973 0.005516 0.000073 -0.004994 -0.000168 7 8 9 10 11 12 1 C 0.373219 0.264206 0.264206 -0.000127 0.001078 0.001078 2 C 0.002828 -0.032034 0.227043 -0.033694 0.347123 -0.048197 3 C 0.002828 0.227043 -0.032034 -0.017403 -0.048197 0.347123 4 H -0.073487 -0.053399 -0.053399 -0.000110 0.002673 0.002673 5 H 0.000248 0.002697 -0.042462 0.002432 -0.063395 0.003265 6 H 0.000248 -0.042462 0.002697 0.001584 0.003265 -0.063395 7 H 0.617921 -0.033606 -0.033605 0.000015 -0.000426 -0.000426 8 O -0.033606 8.257481 -0.048502 0.000846 -0.001098 -0.045179 9 O -0.033605 -0.048502 8.257483 0.002474 -0.045180 -0.001099 10 C 0.000015 0.000846 0.002474 4.978392 0.345820 -0.051476 11 C -0.000426 -0.001098 -0.045180 0.345820 5.070542 0.009584 12 C -0.000426 -0.045179 -0.001099 -0.051476 0.009584 5.070543 13 C 0.000015 0.002474 0.000846 0.654523 -0.051476 0.345819 14 H 0.000000 0.000003 -0.000051 0.366283 -0.041981 0.005506 15 H 0.000000 -0.000051 0.000003 -0.047069 0.005506 -0.041981 16 C 0.000148 0.000883 -0.001635 -0.025713 0.345632 -0.039857 17 H 0.000119 -0.000390 0.009465 0.005132 -0.033509 0.001502 18 H -0.000002 -0.000019 0.000158 -0.004797 -0.030501 0.001613 19 C 0.000148 -0.001635 0.000883 -0.033367 -0.039857 0.345632 20 H 0.000119 0.009465 -0.000390 0.000880 0.001502 -0.033509 21 H -0.000002 0.000158 -0.000019 0.002125 0.001613 -0.030501 22 H -0.000002 0.000839 -0.000074 0.006776 -0.000011 0.370090 23 H -0.000002 -0.000074 0.000839 -0.035312 0.370090 -0.000011 13 14 15 16 17 18 1 C -0.000127 0.000001 0.000001 0.000602 -0.000480 0.000015 2 C -0.017403 0.002220 0.000008 -0.025787 -0.009896 0.004510 3 C -0.033694 0.000008 0.002220 -0.024581 0.002526 0.000201 4 H -0.000110 0.000000 0.000000 -0.001132 0.000190 0.000022 5 H 0.001584 0.000333 0.000010 0.006121 0.000255 -0.000159 6 H 0.002432 0.000010 0.000333 0.000110 -0.000040 0.000008 7 H 0.000015 0.000000 0.000000 0.000148 0.000119 -0.000002 8 O 0.002474 0.000003 -0.000051 0.000883 -0.000390 -0.000019 9 O 0.000846 -0.000051 0.000003 -0.001635 0.009465 0.000158 10 C 0.654523 0.366283 -0.047069 -0.025713 0.005132 -0.004797 11 C -0.051476 -0.041981 0.005506 0.345632 -0.033509 -0.030501 12 C 0.345819 0.005506 -0.041981 -0.039857 0.001502 0.001613 13 C 4.978393 -0.047069 0.366283 -0.033367 0.000880 0.002125 14 H -0.047069 0.592961 -0.006582 0.003483 -0.000181 0.000493 15 H 0.366283 -0.006582 0.592961 -0.000176 0.000019 -0.000003 16 C -0.033367 0.003483 -0.000176 5.086295 0.362107 0.368588 17 H 0.000880 -0.000181 0.000019 0.362107 0.587256 -0.035696 18 H 0.002125 0.000493 -0.000003 0.368588 -0.035696 0.591213 19 C -0.025713 -0.000176 0.003483 0.357693 -0.032806 -0.030335 20 H 0.005132 0.000019 -0.000181 -0.032807 -0.009996 0.004162 21 H -0.004798 -0.000003 0.000493 -0.030335 0.004162 -0.010652 22 H -0.035312 -0.000131 -0.005881 0.005162 -0.000134 -0.000145 23 H 0.006776 -0.005881 -0.000131 -0.040577 -0.001200 -0.002393 19 20 21 22 23 1 C 0.000602 -0.000480 0.000015 -0.000360 -0.000360 2 C -0.024581 0.002526 0.000201 0.005517 -0.036973 3 C -0.025787 -0.009896 0.004510 -0.036973 0.005516 4 H -0.001132 0.000190 0.000022 0.000073 0.000073 5 H 0.000110 -0.000040 0.000008 -0.000168 -0.004994 6 H 0.006121 0.000255 -0.000159 -0.004994 -0.000168 7 H 0.000148 0.000119 -0.000002 -0.000002 -0.000002 8 O -0.001635 0.009465 0.000158 0.000839 -0.000074 9 O 0.000883 -0.000390 -0.000019 -0.000074 0.000839 10 C -0.033367 0.000880 0.002125 0.006776 -0.035312 11 C -0.039857 0.001502 0.001613 -0.000011 0.370090 12 C 0.345632 -0.033509 -0.030501 0.370090 -0.000011 13 C -0.025713 0.005132 -0.004798 -0.035312 0.006776 14 H -0.000176 0.000019 -0.000003 -0.000131 -0.005881 15 H 0.003483 -0.000181 0.000493 -0.005881 -0.000131 16 C 0.357693 -0.032807 -0.030335 0.005162 -0.040577 17 H -0.032806 -0.009996 0.004162 -0.000134 -0.001200 18 H -0.030335 0.004162 -0.010652 -0.000145 -0.002393 19 C 5.086294 0.362107 0.368588 -0.040577 0.005162 20 H 0.362107 0.587257 -0.035696 -0.001200 -0.000134 21 H 0.368588 -0.035696 0.591213 -0.002393 -0.000145 22 H -0.040577 -0.001200 -0.002393 0.610101 0.000000 23 H 0.005162 -0.000134 -0.000145 0.000000 0.610101 Mulliken charges: 1 1 C 0.206328 2 C 0.126695 3 C 0.126695 4 H 0.119487 5 H 0.141222 6 H 0.141222 7 H 0.143702 8 O -0.507646 9 O -0.507647 10 C -0.118214 11 C -0.148798 12 C -0.148798 13 C -0.118215 14 H 0.130734 15 H 0.130734 16 C -0.280857 17 H 0.150713 18 H 0.141594 19 C -0.280857 20 H 0.150713 21 H 0.141594 22 H 0.129800 23 H 0.129800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469517 2 C 0.267917 3 C 0.267917 8 O -0.507646 9 O -0.507647 10 C 0.012520 11 C -0.018998 12 C -0.018998 13 C 0.012519 16 C 0.011450 19 C 0.011450 APT charges: 1 1 C 0.841457 2 C 0.439917 3 C 0.439919 4 H -0.105724 5 H -0.066562 6 H -0.066561 7 H -0.076016 8 O -0.690662 9 O -0.690662 10 C -0.029105 11 C 0.045599 12 C 0.045598 13 C -0.029106 14 H 0.006838 15 H 0.006838 16 C 0.072402 17 H -0.023012 18 H -0.039032 19 C 0.072402 20 H -0.023013 21 H -0.039032 22 H -0.046242 23 H -0.046242 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.659717 2 C 0.373356 3 C 0.373358 8 O -0.690662 9 O -0.690662 10 C -0.022267 11 C -0.000643 12 C -0.000644 13 C -0.022267 16 C 0.010358 19 C 0.010357 Electronic spatial extent (au): = 1323.8426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3954 Y= 0.0000 Z= 0.1067 Tot= 1.3994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4590 YY= -66.6805 ZZ= -63.5026 XY= 0.0000 XZ= -2.2490 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4217 YY= -1.7998 ZZ= 1.3781 XY= 0.0000 XZ= -2.2490 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0244 YYY= 0.0001 ZZZ= -2.8503 XYY= 8.7966 XXY= -0.0001 XXZ= 1.5932 XZZ= -5.9712 YZZ= 0.0000 YYZ= -2.2178 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7150 YYYY= -446.1390 ZZZZ= -383.2055 XXXY= 0.0003 XXXZ= -18.3420 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 7.7465 ZZZY= 0.0001 XXYY= -234.1656 XXZZ= -209.6018 YYZZ= -135.7995 XXYZ= 0.0000 YYXZ= -4.0964 ZZXY= -0.0001 N-N= 6.768646166567D+02 E-N=-2.518921486643D+03 KE= 4.960157324128D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276279 15.888567 4 O -10.237984 15.886701 5 O -10.237800 15.895173 6 O -10.192158 15.895091 7 O -10.192130 15.885741 8 O -10.185320 15.874786 9 O -10.184477 15.888910 10 O -10.182569 15.882785 11 O -10.182386 15.889138 12 O -1.082179 2.272909 13 O -0.991858 2.736008 14 O -0.862673 1.369835 15 O -0.752368 1.586333 16 O -0.749560 1.504889 17 O -0.741181 1.507920 18 O -0.641569 1.710413 19 O -0.618470 1.581095 20 O -0.592238 1.505124 21 O -0.587800 1.480888 22 O -0.527941 1.019405 23 O -0.509539 1.090737 24 O -0.497699 1.537383 25 O -0.485261 1.473042 26 O -0.448347 1.147832 27 O -0.437968 1.530498 28 O -0.433320 1.391067 29 O -0.405294 1.380822 30 O -0.405042 1.341038 31 O -0.394952 1.177147 32 O -0.386047 1.201128 33 O -0.376011 1.489384 34 O -0.351924 1.595984 35 O -0.335965 2.232596 36 O -0.323678 1.652527 37 O -0.307106 1.458531 38 O -0.299960 1.564010 39 O -0.262197 2.081940 40 O -0.261258 1.597074 41 O -0.237732 1.751527 42 V 0.012002 1.420130 43 V 0.081308 0.928608 44 V 0.101527 1.057192 45 V 0.109086 0.991379 46 V 0.130882 1.875034 47 V 0.135918 1.155853 48 V 0.140622 1.546574 49 V 0.144997 1.066048 50 V 0.154698 1.194868 51 V 0.171916 1.351348 52 V 0.173279 1.563052 53 V 0.176104 1.276543 54 V 0.202034 1.723101 55 V 0.205305 1.205825 56 V 0.210670 1.601313 57 V 0.220238 1.666720 58 V 0.223645 1.690871 59 V 0.227630 1.186329 60 V 0.239909 1.564276 61 V 0.246731 1.897646 62 V 0.255221 1.660853 63 V 0.280590 1.671442 64 V 0.317107 2.495727 65 V 0.345307 1.893910 66 V 0.398420 2.188018 67 V 0.422397 2.115177 68 V 0.487666 1.683540 69 V 0.500291 1.874835 70 V 0.516237 1.797143 71 V 0.538638 1.935749 72 V 0.552033 2.649918 73 V 0.555049 2.022803 74 V 0.564198 2.301659 75 V 0.595792 2.315339 76 V 0.595979 2.435879 77 V 0.611271 2.342584 78 V 0.622507 2.207611 79 V 0.635244 2.521476 80 V 0.640672 2.283207 81 V 0.667169 2.358574 82 V 0.675205 2.460656 83 V 0.678651 2.701688 84 V 0.710874 2.371440 85 V 0.711419 2.257582 86 V 0.768230 2.206638 87 V 0.784677 2.153978 88 V 0.807887 2.693033 89 V 0.810952 2.249299 90 V 0.825030 2.395202 91 V 0.831580 2.609393 92 V 0.845350 2.784599 93 V 0.848273 2.792832 94 V 0.852543 2.492591 95 V 0.864612 2.688575 96 V 0.867537 2.607173 97 V 0.880283 2.586366 98 V 0.898995 2.533278 99 V 0.916032 2.689541 100 V 0.920730 2.403203 101 V 0.933685 2.517889 102 V 0.940876 2.862105 103 V 0.948590 2.797676 104 V 0.963654 2.540268 105 V 1.026798 2.600083 106 V 1.032070 2.802317 107 V 1.087935 2.312701 108 V 1.106563 2.872441 109 V 1.112226 3.112395 110 V 1.160035 2.386233 111 V 1.174803 2.557108 112 V 1.198253 2.562511 113 V 1.213514 2.288484 114 V 1.256032 2.482502 115 V 1.304704 2.608980 116 V 1.330208 2.550704 117 V 1.373029 2.939068 118 V 1.392211 2.868418 119 V 1.485270 2.626411 120 V 1.488908 2.678643 121 V 1.532452 2.725651 122 V 1.583305 2.743499 123 V 1.608981 2.758667 124 V 1.626662 2.900508 125 V 1.638734 2.834858 126 V 1.671441 2.897454 127 V 1.699202 2.985533 128 V 1.712294 3.009371 129 V 1.743265 2.988614 130 V 1.766140 3.038943 131 V 1.771468 3.105908 132 V 1.781180 3.047484 133 V 1.835450 3.347663 134 V 1.837238 3.057169 135 V 1.871272 3.326351 136 V 1.905991 3.274536 137 V 1.925471 3.387409 138 V 1.932739 3.290510 139 V 1.997074 3.525194 140 V 2.011353 3.876945 141 V 2.014798 3.693350 142 V 2.021771 3.390638 143 V 2.051486 3.637692 144 V 2.056787 3.502340 145 V 2.072623 3.515851 146 V 2.096425 3.527817 147 V 2.124965 3.542111 148 V 2.129598 3.629471 149 V 2.187366 3.452657 150 V 2.210560 3.741703 151 V 2.216184 3.873990 152 V 2.244067 3.806259 153 V 2.263049 3.674766 154 V 2.310632 3.759541 155 V 2.366546 3.767913 156 V 2.373205 3.814502 157 V 2.391210 3.785282 158 V 2.412351 3.733863 159 V 2.441162 4.009323 160 V 2.463044 3.895590 161 V 2.468363 3.929104 162 V 2.488344 3.944742 163 V 2.544556 3.988153 164 V 2.572877 4.036085 165 V 2.623861 4.313224 166 V 2.669987 4.162930 167 V 2.676463 4.200256 168 V 2.695469 4.183630 169 V 2.706652 4.236252 170 V 2.726964 4.238464 171 V 2.777128 4.474551 172 V 2.821784 4.340536 173 V 2.825687 4.374269 174 V 2.868960 4.647921 175 V 2.898672 4.626146 176 V 2.926748 4.663656 177 V 2.990736 4.591596 178 V 3.155981 5.126564 179 V 4.018697 10.854035 180 V 4.174555 10.154319 181 V 4.213930 10.609897 182 V 4.268073 10.215036 183 V 4.274126 10.388661 184 V 4.414539 10.638087 185 V 4.428027 10.558961 186 V 4.560043 10.554758 187 V 4.564675 10.637078 188 V 4.712797 11.132433 189 V 5.031569 12.107944 Total kinetic energy from orbitals= 4.960157324128D+02 Exact polarizability: 96.228 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.481 0.000 142.568 -10.747 0.000 114.202 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 --- -9.0946 -1.6744 -0.0005 0.0004 0.0005 6.7716 Low frequencies --- 109.2596 159.3886 236.6404 Diagonal vibrational polarizability: 12.1063204 3.4679269 9.8070883 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 -- 109.2577 159.3867 236.6397 Red. masses -- 5.2666 2.3094 4.1919 Frc consts -- 0.0370 0.0346 0.1383 IR Inten -- 0.0513 7.8255 4.4592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.00 0.20 0.00 0.19 0.06 0.00 0.10 2 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 3 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 4 1 0.00 -0.42 0.00 0.66 0.00 0.14 -0.03 0.00 0.11 5 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 -0.14 -0.01 -0.07 6 1 -0.20 0.09 0.06 0.02 0.02 -0.03 -0.14 0.01 -0.07 7 1 0.00 -0.06 0.00 0.10 0.00 0.64 0.07 0.00 0.02 8 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 0.10 0.01 0.16 9 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 0.10 -0.01 0.16 10 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 0.09 0.00 0.05 11 6 -0.06 0.03 0.08 -0.02 0.00 0.00 0.01 0.00 -0.11 12 6 0.06 0.03 -0.08 -0.02 0.00 0.00 0.01 0.00 -0.11 13 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 0.09 0.00 0.05 14 1 -0.04 -0.14 0.11 0.00 0.00 0.06 0.16 0.00 0.21 15 1 0.04 -0.14 -0.11 0.00 0.00 0.06 0.16 0.00 0.21 16 6 -0.08 0.14 0.05 -0.04 0.00 0.00 -0.21 0.00 -0.12 17 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 -0.28 -0.01 -0.28 18 1 -0.14 0.10 0.11 -0.03 0.01 0.00 -0.30 0.01 0.02 19 6 0.08 0.14 -0.05 -0.04 0.00 0.00 -0.21 0.00 -0.12 20 1 0.13 0.25 -0.04 -0.03 0.01 0.01 -0.28 0.01 -0.28 21 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 -0.30 -0.01 0.02 22 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 -0.12 23 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 -0.12 4 5 6 A A A Frequencies -- 250.3997 349.9534 366.8515 Red. masses -- 1.8142 2.4554 4.5030 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0721 1.3650 0.0511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 2 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 3 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 4 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 5 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 6 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 7 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 8 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 9 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 10 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 11 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 12 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 13 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 14 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 15 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 16 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 17 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 18 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 19 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 20 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 21 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 22 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 23 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 7 8 9 A A A Frequencies -- 397.2780 489.1065 584.4465 Red. masses -- 4.5426 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4110 1.9152 0.3599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.13 0.00 -0.06 0.00 -0.06 0.00 2 6 0.09 0.09 0.04 0.02 0.00 -0.11 -0.09 0.03 0.00 3 6 -0.09 0.09 -0.04 0.02 0.00 -0.11 0.09 0.03 0.00 4 1 0.00 0.01 0.00 0.02 0.00 -0.05 0.00 -0.02 0.00 5 1 0.18 0.07 0.06 0.03 -0.03 -0.10 -0.10 0.04 0.00 6 1 -0.18 0.07 -0.06 0.03 0.03 -0.10 0.10 0.04 0.00 7 1 0.00 -0.05 0.00 0.15 0.00 -0.16 0.00 0.04 0.00 8 8 -0.08 0.09 0.04 0.17 0.01 0.04 0.06 -0.10 -0.05 9 8 0.08 0.09 -0.04 0.17 -0.01 0.04 -0.06 -0.10 0.05 10 6 0.14 -0.02 0.21 -0.20 0.00 0.08 -0.09 0.13 0.18 11 6 0.10 -0.04 0.10 -0.17 -0.02 0.00 -0.19 0.09 0.02 12 6 -0.10 -0.04 -0.10 -0.17 0.02 0.00 0.19 0.09 -0.02 13 6 -0.14 -0.02 -0.21 -0.20 0.00 0.08 0.09 0.13 -0.18 14 1 0.26 0.01 0.41 -0.13 0.04 0.16 -0.13 -0.04 0.35 15 1 -0.26 0.01 -0.41 -0.13 -0.04 0.16 0.13 -0.04 -0.35 16 6 0.03 -0.16 0.09 0.04 0.00 0.01 -0.03 -0.09 0.03 17 1 0.01 -0.17 0.05 0.19 -0.02 0.29 0.10 -0.10 0.28 18 1 0.02 -0.09 0.15 0.23 0.03 -0.24 0.14 -0.10 -0.23 19 6 -0.03 -0.16 -0.09 0.04 0.00 0.01 0.03 -0.09 -0.03 20 1 -0.01 -0.17 -0.05 0.19 0.02 0.29 -0.10 -0.10 -0.28 21 1 -0.02 -0.09 -0.15 0.23 -0.03 -0.24 -0.14 -0.10 0.23 22 1 -0.02 -0.04 0.05 -0.22 0.03 0.00 0.09 0.10 0.12 23 1 0.02 -0.04 -0.05 -0.22 -0.03 0.00 -0.09 0.10 -0.12 10 11 12 A A A Frequencies -- 621.1122 638.8547 717.0262 Red. masses -- 3.7256 5.9224 1.5321 Frc consts -- 0.8468 1.4241 0.4641 IR Inten -- 0.3719 4.0466 37.2609 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 2 6 -0.05 -0.05 -0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 3 6 0.05 -0.05 0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 4 1 0.00 0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 5 1 -0.20 0.07 -0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 6 1 0.20 0.07 0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 7 1 0.00 0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 8 8 0.04 -0.02 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.01 9 8 -0.04 -0.02 0.02 0.02 0.00 0.03 -0.01 0.01 0.01 10 6 0.16 -0.06 0.14 0.14 0.01 -0.07 0.04 0.00 0.12 11 6 0.02 -0.03 -0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 12 6 -0.02 -0.03 0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 13 6 -0.16 -0.06 -0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 14 1 0.31 0.02 0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.60 15 1 -0.31 0.02 -0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.60 16 6 0.01 0.11 -0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 17 1 0.07 0.04 -0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 18 1 0.07 0.09 -0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 19 6 -0.01 0.11 0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 20 1 -0.07 0.04 0.08 0.04 0.09 0.21 0.05 0.01 0.04 21 1 -0.07 0.09 0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 22 1 -0.02 -0.03 -0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 23 1 0.02 -0.03 0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 13 14 15 A A A Frequencies -- 744.0086 793.4588 797.3708 Red. masses -- 9.8974 5.1449 3.9113 Frc consts -- 3.2280 1.9084 1.4652 IR Inten -- 0.2187 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 -0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 2 6 -0.12 -0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 3 6 -0.12 0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 4 1 0.44 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 -0.05 5 1 -0.03 -0.05 -0.05 0.00 0.16 0.18 0.17 0.25 0.13 6 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 7 1 0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 8 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 9 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 10 6 0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 11 6 0.04 -0.04 0.01 0.08 0.11 0.01 -0.08 0.20 0.02 12 6 0.04 0.04 0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 13 6 0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 14 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 15 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 16 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 17 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 18 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 19 6 0.00 0.01 0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 20 1 -0.01 0.02 0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 21 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 22 1 0.16 0.04 0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 23 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 16 17 18 A A A Frequencies -- 832.7655 835.2486 870.3163 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0805 0.9760 IR Inten -- 7.4265 4.5299 7.1573 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 -0.03 0.00 0.02 2 6 -0.02 0.00 -0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 3 6 -0.02 0.00 -0.03 0.06 0.06 0.09 0.02 0.10 -0.06 4 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 5 1 0.01 -0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 6 1 0.01 0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 7 1 0.00 0.00 0.01 0.00 0.10 0.00 -0.02 0.00 0.00 8 8 0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 9 8 0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 10 6 -0.06 0.01 0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 11 6 0.02 0.05 0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 12 6 0.02 -0.05 0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 13 6 -0.06 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 14 1 -0.07 0.01 0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 15 1 -0.07 -0.01 0.02 -0.14 0.20 0.13 0.07 0.01 0.19 16 6 0.10 0.05 -0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 17 1 -0.19 0.34 -0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 18 1 -0.23 -0.28 0.22 0.01 0.16 0.23 0.10 0.31 -0.15 19 6 0.10 -0.05 -0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 20 1 -0.19 -0.34 -0.34 0.01 0.16 -0.32 0.11 0.03 0.05 21 1 -0.23 0.28 0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 22 1 0.00 -0.05 0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 23 1 0.00 0.05 0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 19 20 21 A A A Frequencies -- 952.4291 962.5366 964.1262 Red. masses -- 2.2588 2.4480 1.3996 Frc consts -- 1.2073 1.3363 0.7665 IR Inten -- 14.9460 0.2370 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 2 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.02 3 6 -0.01 0.00 0.12 -0.02 0.01 0.01 0.02 0.01 0.02 4 1 0.00 0.07 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 5 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 6 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 7 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 8 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 9 8 0.01 -0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 10 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 -0.09 0.00 -0.07 11 6 0.08 0.04 0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 12 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 13 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 0.09 0.00 0.07 14 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 15 1 0.35 -0.22 0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 16 6 0.05 -0.01 0.02 0.01 0.08 -0.01 0.04 0.01 0.02 17 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 18 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 -0.05 0.02 0.15 19 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 20 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 21 1 0.04 0.00 -0.17 -0.09 0.07 0.04 0.05 0.02 -0.15 22 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 -0.10 0.00 0.05 23 1 0.25 0.05 0.02 -0.41 -0.12 0.24 0.10 0.00 -0.05 22 23 24 A A A Frequencies -- 987.5959 999.4867 1025.1734 Red. masses -- 2.7323 4.8959 4.5441 Frc consts -- 1.5702 2.8816 2.8138 IR Inten -- 37.0425 16.5698 10.8263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 2 6 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 3 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 4 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 5 1 0.27 -0.01 -0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 6 1 -0.27 -0.01 0.06 0.34 -0.06 -0.10 0.30 -0.20 0.07 7 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 8 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 9 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 10 6 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 11 6 -0.05 0.08 0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 12 6 0.05 0.08 -0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 13 6 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 14 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 15 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 16 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 17 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 18 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 19 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 20 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 21 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 22 1 0.20 0.08 -0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 23 1 -0.20 0.08 0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 25 26 27 A A A Frequencies -- 1029.8137 1052.1427 1066.6853 Red. masses -- 2.4748 2.1470 3.1888 Frc consts -- 1.5464 1.4004 2.1377 IR Inten -- 8.0644 1.0811 11.8255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 2 6 -0.05 0.10 -0.01 0.07 -0.05 0.07 -0.16 -0.05 0.07 3 6 -0.05 -0.10 -0.01 -0.07 -0.05 -0.07 0.16 -0.05 -0.07 4 1 0.04 0.00 -0.01 0.00 0.07 0.00 0.00 -0.10 0.00 5 1 -0.12 0.41 -0.13 0.09 -0.17 0.12 0.02 -0.05 0.06 6 1 -0.12 -0.41 -0.13 -0.09 -0.17 -0.12 -0.02 -0.05 -0.06 7 1 -0.02 0.00 0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 8 8 0.02 0.02 -0.01 0.00 -0.01 0.02 -0.11 -0.05 0.07 9 8 0.02 -0.02 -0.01 0.00 -0.01 -0.02 0.11 -0.05 -0.07 10 6 -0.04 0.01 0.03 0.00 -0.04 0.03 0.04 0.02 0.02 11 6 0.08 -0.05 -0.07 0.01 0.05 -0.16 -0.10 0.00 -0.02 12 6 0.08 0.05 -0.07 -0.01 0.05 0.16 0.10 0.00 0.02 13 6 -0.04 -0.01 0.03 0.00 -0.04 -0.03 -0.04 0.02 -0.02 14 1 0.06 0.20 -0.06 -0.10 -0.18 0.05 0.09 0.17 -0.10 15 1 0.06 -0.20 -0.06 0.10 -0.18 -0.05 -0.09 0.17 0.10 16 6 -0.01 0.18 0.06 -0.02 0.02 0.07 0.12 0.00 0.01 17 1 0.03 0.15 0.10 -0.02 0.11 0.14 -0.07 0.08 -0.30 18 1 0.01 0.36 0.14 0.01 0.12 0.09 -0.12 -0.06 0.33 19 6 -0.01 -0.18 0.06 0.02 0.02 -0.07 -0.12 0.00 -0.01 20 1 0.03 -0.15 0.10 0.02 0.11 -0.14 0.07 0.08 0.30 21 1 0.01 -0.36 0.14 -0.01 0.12 -0.09 0.12 -0.06 -0.33 22 1 0.04 0.04 0.00 -0.02 0.06 0.54 0.35 -0.01 0.01 23 1 0.04 -0.04 0.00 0.02 0.06 -0.54 -0.35 -0.01 -0.01 28 29 30 A A A Frequencies -- 1092.5935 1117.5070 1138.1970 Red. masses -- 2.8446 2.7906 2.1686 Frc consts -- 2.0007 2.0533 1.6553 IR Inten -- 24.3614 12.6111 130.1770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 0.19 2 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 -0.08 -0.04 0.02 3 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 -0.08 0.04 0.02 4 1 0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 0.21 5 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 -0.02 0.27 -0.11 6 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 -0.02 -0.27 -0.11 7 1 -0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 -0.23 8 8 0.04 0.02 0.00 0.07 0.04 -0.05 0.09 0.03 -0.09 9 8 0.04 -0.02 0.00 -0.07 0.04 0.05 0.09 -0.03 -0.09 10 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 -0.01 -0.01 11 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 -0.02 -0.01 0.01 12 6 0.06 0.03 0.16 0.09 0.01 0.01 -0.02 0.01 0.01 13 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 0.01 -0.01 14 1 0.18 0.17 0.05 0.03 0.08 -0.01 -0.13 -0.27 0.08 15 1 0.18 -0.17 0.05 -0.03 0.08 0.01 -0.13 0.27 0.08 16 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 -0.01 17 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 -0.01 0.06 0.06 18 1 0.02 0.11 0.08 -0.10 -0.12 0.27 -0.02 -0.14 -0.07 19 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 -0.01 20 1 0.04 0.34 -0.21 0.07 0.09 0.27 -0.01 -0.06 0.06 21 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 -0.02 0.14 -0.07 22 1 -0.26 0.04 0.24 0.40 0.00 0.04 0.29 0.01 0.15 23 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 0.29 -0.01 0.15 31 32 33 A A A Frequencies -- 1155.0940 1169.3513 1191.1992 Red. masses -- 1.2979 1.0813 2.0017 Frc consts -- 1.0203 0.8711 1.6735 IR Inten -- 26.5744 8.3574 111.1197 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.09 0.01 0.00 0.03 0.21 0.00 0.04 2 6 -0.02 -0.04 0.03 -0.02 0.01 0.00 0.05 0.05 -0.03 3 6 -0.02 0.04 0.03 -0.02 -0.01 0.00 0.05 -0.05 -0.03 4 1 -0.29 0.00 0.12 -0.09 0.00 0.04 -0.49 0.00 0.13 5 1 0.04 -0.23 0.11 0.07 -0.23 0.10 -0.07 0.18 -0.08 6 1 0.04 0.23 0.11 0.07 0.23 0.10 -0.07 -0.18 -0.08 7 1 0.11 0.00 -0.26 0.04 0.00 -0.09 0.37 0.00 -0.62 8 8 0.02 0.01 -0.04 0.01 0.01 -0.01 -0.11 0.00 0.02 9 8 0.02 -0.01 -0.04 0.01 -0.01 -0.01 -0.11 0.00 0.02 10 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 11 6 -0.01 0.02 -0.03 0.01 -0.02 0.02 0.02 -0.01 0.02 12 6 -0.01 -0.02 -0.03 0.01 0.02 0.02 0.02 0.01 0.02 13 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 14 1 0.22 0.43 -0.14 -0.16 -0.30 0.08 -0.05 -0.10 0.04 15 1 0.22 -0.43 -0.14 -0.16 0.30 0.08 -0.05 0.10 0.04 16 6 0.00 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 17 1 0.01 -0.11 -0.08 0.01 0.01 -0.02 0.00 -0.04 -0.04 18 1 0.00 0.05 0.04 -0.01 0.34 0.25 0.01 -0.04 -0.04 19 6 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 20 1 0.01 0.11 -0.08 0.01 -0.01 -0.02 0.00 0.04 -0.04 21 1 0.00 -0.05 0.04 -0.01 -0.34 0.25 0.01 0.04 -0.04 22 1 -0.24 -0.02 -0.02 -0.15 0.02 -0.32 0.00 0.01 0.09 23 1 -0.24 0.02 -0.02 -0.15 -0.02 -0.32 0.00 -0.01 0.09 34 35 36 A A A Frequencies -- 1208.3884 1219.2308 1268.6893 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9293 1.1212 IR Inten -- 3.3861 0.0095 0.1985 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 2 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 3 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 4 1 -0.06 0.00 0.02 0.00 0.69 0.00 0.00 -0.01 0.00 5 1 0.06 -0.05 0.02 -0.02 0.07 -0.03 0.05 0.15 -0.03 6 1 0.06 0.05 0.02 0.02 0.07 0.03 -0.05 0.15 0.03 7 1 0.03 0.00 -0.05 0.00 -0.71 0.00 0.00 0.03 0.00 8 8 0.00 0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 10 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 11 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 12 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 13 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 14 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 15 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 16 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 17 1 -0.02 0.40 0.34 0.00 0.00 -0.01 -0.04 0.40 0.13 18 1 -0.01 -0.02 -0.05 0.01 -0.01 -0.01 -0.04 -0.39 -0.10 19 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 20 1 -0.02 -0.40 0.34 0.00 0.00 0.01 0.04 0.40 -0.13 21 1 -0.01 0.02 -0.05 -0.01 -0.01 0.01 0.04 -0.39 0.10 22 1 0.20 -0.03 -0.31 0.00 0.00 -0.04 -0.34 0.01 -0.06 23 1 0.20 0.03 -0.31 0.00 0.00 0.04 0.34 0.01 0.06 37 38 39 A A A Frequencies -- 1289.1736 1303.4480 1326.1228 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0151 0.5969 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 2 6 -0.02 0.06 0.02 0.05 -0.02 0.06 0.01 0.03 -0.02 3 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 -0.01 0.03 0.02 4 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 5 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 -0.33 -0.26 0.09 6 1 -0.19 0.29 0.16 0.11 0.23 0.04 0.33 -0.26 -0.09 7 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 8 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 9 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 10 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 -0.02 0.03 0.00 11 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 0.08 -0.01 -0.01 12 6 0.11 0.02 -0.02 0.02 0.00 0.11 -0.08 -0.01 0.01 13 6 -0.03 0.03 0.00 0.01 0.02 -0.01 0.02 0.03 0.00 14 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 -0.11 -0.13 0.05 15 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 0.11 -0.13 -0.05 16 6 -0.04 0.02 0.01 -0.01 0.02 0.09 0.01 -0.01 0.01 17 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 -0.01 0.23 0.15 18 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 -0.21 -0.11 19 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 -0.01 -0.01 -0.01 20 1 0.00 -0.10 0.15 0.02 -0.27 0.17 0.01 0.23 -0.15 21 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 -0.21 0.11 22 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 0.33 -0.02 -0.14 23 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 -0.33 -0.02 0.14 40 41 42 A A A Frequencies -- 1338.2158 1348.1788 1372.8962 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8451 IR Inten -- 0.7120 0.0030 0.3685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 3 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 4 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 5 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 6 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.19 7 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 8 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 9 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 10 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 11 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 12 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 13 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 14 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 15 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 16 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 17 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.20 18 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 19 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 20 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.20 21 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 22 1 0.34 0.00 0.04 0.14 0.00 0.35 0.47 0.04 0.00 23 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 0.47 -0.04 0.00 43 44 45 A A A Frequencies -- 1379.6252 1394.4741 1397.2922 Red. masses -- 1.2491 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2771 0.2829 1.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 0.03 -0.05 0.00 3 6 -0.06 0.02 -0.01 0.06 0.02 0.02 0.03 0.05 0.00 4 1 0.00 0.00 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 5 1 0.57 0.06 -0.04 0.51 -0.13 0.05 -0.42 0.14 -0.09 6 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 -0.42 -0.14 -0.09 7 1 0.02 0.00 -0.03 0.00 -0.20 0.00 -0.02 0.00 0.04 8 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 0.01 0.00 -0.01 9 8 -0.01 0.02 0.02 -0.02 0.01 0.03 0.01 0.00 -0.01 10 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 0.01 0.01 -0.01 11 6 0.02 -0.03 0.02 0.07 0.01 -0.06 -0.01 0.00 0.08 12 6 0.02 0.03 0.02 -0.07 0.01 0.06 -0.01 0.00 0.08 13 6 0.00 0.01 0.00 0.07 -0.03 -0.04 0.01 -0.01 -0.01 14 1 0.00 -0.02 0.00 0.10 0.26 -0.05 0.02 0.02 0.00 15 1 0.00 0.02 0.00 -0.10 0.26 0.05 0.02 -0.02 0.00 16 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 0.06 0.01 17 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 -0.01 -0.14 -0.19 18 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 0.03 -0.11 -0.15 19 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 -0.06 0.01 20 1 0.01 0.13 -0.10 0.01 0.10 -0.10 -0.01 0.14 -0.19 21 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 0.03 0.11 -0.15 22 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 -0.08 -0.01 -0.43 23 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 -0.08 0.01 -0.43 46 47 48 A A A Frequencies -- 1410.5455 1458.1070 1523.1312 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5756 9.2593 1.1210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 -0.05 0.04 -0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 3 6 0.05 0.04 0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 5 1 0.35 -0.20 0.07 0.18 0.08 -0.03 0.01 0.00 0.00 6 1 -0.35 -0.20 -0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 7 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 8 8 0.00 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 10 6 0.08 0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 -0.02 -0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 12 6 0.02 -0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 13 6 -0.08 0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.20 -0.42 0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 15 1 0.20 -0.42 -0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 16 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 17 1 0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 18 1 0.01 -0.16 -0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 19 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 20 1 -0.01 -0.16 0.11 0.00 -0.01 0.00 0.29 0.27 0.32 21 1 -0.01 -0.16 0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 22 1 -0.05 -0.05 0.01 0.05 0.00 0.00 0.00 -0.01 0.01 23 1 0.05 -0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 49 50 51 A A A Frequencies -- 1540.9178 1590.6002 1688.6063 Red. masses -- 1.0979 1.0941 5.7208 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4801 4.9368 1.0690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.00 0.05 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 4 1 0.11 0.00 -0.02 0.70 0.00 -0.07 0.00 0.00 0.00 5 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.03 0.00 6 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 0.03 0.00 7 1 0.02 0.00 -0.11 0.13 0.00 -0.67 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 16 6 0.00 0.04 -0.05 0.00 -0.01 0.01 0.00 0.01 0.01 17 1 0.29 -0.26 0.31 -0.05 0.05 -0.04 -0.04 0.01 -0.06 18 1 -0.32 -0.24 0.27 0.05 0.03 -0.04 0.04 0.00 -0.05 19 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 -0.01 0.01 20 1 0.29 0.26 0.31 -0.05 -0.05 -0.04 -0.04 -0.01 -0.06 21 1 -0.32 0.24 0.27 0.05 -0.03 -0.04 0.04 0.00 -0.05 22 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 0.13 23 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 52 53 54 A A A Frequencies -- 2982.3856 3066.3948 3068.1839 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0785 IR Inten -- 101.8382 16.5089 90.0970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 4 1 0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 0.17 5 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 -0.04 -0.10 6 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 0.04 -0.10 7 1 -0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 0.24 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 17 1 0.01 0.00 -0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.40 -0.17 0.26 0.02 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 0.02 0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 23 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 55 56 57 A A A Frequencies -- 3073.4668 3076.0774 3087.0725 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0510 5.9233 6.1027 IR Inten -- 1.7488 33.6786 75.0873 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 -0.01 0.00 0.00 2 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 3 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 -0.01 0.26 0.64 0.00 0.02 0.04 -0.01 0.24 0.57 6 1 0.01 0.26 -0.64 0.00 -0.02 0.04 -0.01 -0.24 0.57 7 1 0.00 0.00 0.00 0.05 0.00 0.01 0.14 0.00 0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 12 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 16 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 17 1 -0.06 -0.02 0.03 0.40 0.16 -0.19 -0.07 -0.03 0.04 18 1 0.06 -0.03 0.04 -0.38 0.16 -0.24 0.09 -0.04 0.06 19 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 20 1 0.06 -0.02 -0.03 0.40 -0.16 -0.19 -0.07 0.03 0.04 21 1 -0.06 -0.03 -0.04 -0.38 -0.16 -0.24 0.09 0.04 0.06 22 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 23 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 58 59 60 A A A Frequencies -- 3095.8732 3099.6221 3100.3822 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2304 0.1982 5.4482 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 0.01 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 6 1 0.00 -0.05 0.13 0.00 0.00 0.01 0.00 0.12 -0.29 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 12 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.03 0.02 0.00 0.00 0.00 -0.03 0.03 0.02 15 1 0.04 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 16 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 17 1 -0.08 -0.03 0.04 0.43 0.18 -0.22 -0.11 -0.04 0.05 18 1 0.05 -0.02 0.03 0.37 -0.17 0.25 0.09 -0.04 0.06 19 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 20 1 0.08 -0.03 -0.04 -0.43 0.18 0.22 -0.11 0.04 0.05 21 1 -0.05 -0.02 -0.03 -0.37 -0.17 -0.26 0.09 0.04 0.06 22 1 -0.02 -0.68 0.01 0.00 -0.03 0.00 0.02 0.61 -0.01 23 1 0.02 -0.68 -0.01 0.00 -0.03 0.00 0.02 -0.61 -0.01 61 62 63 A A A Frequencies -- 3119.0374 3183.2201 3205.5106 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4653 8.3750 31.6071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 14 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 15 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 16 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 23 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.198391528.171891667.71979 X 0.99994 0.00000 -0.01112 Y 0.00000 1.00000 0.00000 Z 0.01112 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): 2.01153 1.18098 1.08216 Zero-point vibrational energy 525832.2 (Joules/Mol) 125.67692 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.20 229.32 340.47 360.27 503.50 (Kelvin) 527.82 571.59 703.71 840.89 893.64 919.17 1031.64 1070.46 1141.61 1147.24 1198.16 1201.73 1252.19 1370.33 1384.87 1387.16 1420.93 1438.04 1474.99 1481.67 1513.80 1534.72 1572.00 1607.84 1637.61 1661.92 1682.43 1713.87 1738.60 1754.20 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.29 1984.97 2006.33 2010.39 2029.46 2097.89 2191.44 2217.03 2288.52 2429.52 4290.98 4411.85 4414.43 4422.03 4425.78 4441.60 4454.27 4459.66 4460.75 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209268 Thermal correction to Gibbs Free Energy= 0.167556 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375612 Sum of electronic and thermal Free Energies= -500.417323 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.725 33.758 87.790 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 17.607 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.557 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 0.850221D-77 -77.070468 -177.461311 Total V=0 0.112523D+16 15.051242 34.656766 Vib (Bot) 0.213066D-90 -90.671486 -208.778811 Vib (Bot) 1 0.187487D+01 0.272971 0.628539 Vib (Bot) 2 0.126864D+01 0.103337 0.237942 Vib (Bot) 3 0.829866D+00 -0.080992 -0.186491 Vib (Bot) 4 0.779293D+00 -0.108299 -0.249368 Vib (Bot) 5 0.527228D+00 -0.278002 -0.640123 Vib (Bot) 6 0.497338D+00 -0.303348 -0.698485 Vib (Bot) 7 0.449536D+00 -0.347235 -0.799539 Vib (Bot) 8 0.339262D+00 -0.469465 -1.080983 Vib (Bot) 9 0.259567D+00 -0.585751 -1.348740 Vib (V=0) 0.281984D+02 1.450225 3.339266 Vib (V=0) 1 0.244040D+01 0.387460 0.892160 Vib (V=0) 2 0.186361D+01 0.270355 0.622516 Vib (V=0) 3 0.146885D+01 0.166979 0.384483 Vib (V=0) 4 0.142590D+01 0.154090 0.354806 Vib (V=0) 5 0.122661D+01 0.088708 0.204258 Vib (V=0) 6 0.120523D+01 0.081069 0.186668 Vib (V=0) 7 0.117237D+01 0.069065 0.159028 Vib (V=0) 8 0.110423D+01 0.043061 0.099152 Vib (V=0) 9 0.106336D+01 0.026681 0.061434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541300D+06 5.733438 13.201730 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224618 -0.000000355 0.000209451 2 6 -0.000051416 -0.000088988 -0.000017733 3 6 -0.000051338 0.000088872 -0.000017985 4 1 0.000060131 0.000000097 -0.000115975 5 1 -0.000019637 0.000012898 0.000028278 6 1 -0.000019725 -0.000013034 0.000028194 7 1 0.000094589 -0.000000096 -0.000025552 8 8 0.000069630 0.000090376 -0.000087118 9 8 0.000069322 -0.000089856 -0.000087531 10 6 -0.000069428 -0.000045469 0.000038058 11 6 0.000071159 0.000033379 -0.000026647 12 6 0.000071148 -0.000033259 -0.000026853 13 6 -0.000069483 0.000045513 0.000038080 14 1 -0.000000721 -0.000008773 -0.000004502 15 1 -0.000000707 0.000008769 -0.000004483 16 6 0.000003039 0.000059614 0.000021480 17 1 0.000043017 -0.000008821 -0.000009511 18 1 -0.000010311 -0.000010915 0.000020309 19 6 0.000002949 -0.000059609 0.000021738 20 1 0.000043032 0.000008797 -0.000009617 21 1 -0.000010294 0.000010871 0.000020272 22 1 -0.000000161 -0.000013242 0.000003848 23 1 -0.000000177 0.000013230 0.000003797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224618 RMS 0.000057859 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109587 RMS 0.000024841 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 0.00346 0.00385 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 0.08247 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17420 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23850 0.24771 0.25539 0.26825 Eigenvalues --- 0.27086 0.29636 0.30008 0.31824 0.32070 Eigenvalues --- 0.33358 0.33478 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 73.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060511 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R2 2.07301 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R3 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R4 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R5 2.93781 0.00008 0.00000 0.00041 0.00041 2.93822 R6 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R7 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R10 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R13 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R14 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R15 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R16 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R17 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R18 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R19 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R20 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R21 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R22 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R23 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R24 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R25 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 A1 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 A2 1.92850 -0.00002 0.00000 -0.00013 -0.00013 1.92838 A3 1.92850 -0.00002 0.00000 -0.00012 -0.00012 1.92838 A4 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A5 1.90359 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A6 1.89056 0.00000 0.00000 -0.00028 -0.00029 1.89027 A7 1.95305 0.00000 0.00000 -0.00003 -0.00003 1.95302 A8 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A9 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A10 1.86954 -0.00002 0.00000 -0.00022 -0.00022 1.86932 A11 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A12 1.98781 0.00001 0.00000 0.00045 0.00045 1.98826 A13 1.95305 0.00000 0.00000 -0.00003 -0.00003 1.95302 A14 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A15 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A16 1.86954 -0.00002 0.00000 -0.00022 -0.00022 1.86932 A17 1.91033 0.00001 0.00000 -0.00004 -0.00004 1.91030 A18 1.98781 0.00001 0.00000 0.00044 0.00044 1.98826 A19 1.90434 -0.00002 0.00000 -0.00033 -0.00033 1.90401 A20 1.90434 -0.00002 0.00000 -0.00033 -0.00033 1.90401 A21 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A22 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A23 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A24 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A25 1.89963 0.00004 0.00000 0.00032 0.00032 1.89995 A26 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A27 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88606 A28 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A29 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A30 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A31 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A32 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A33 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88606 A34 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A35 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A36 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A37 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A38 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A39 1.90257 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A40 1.90204 0.00001 0.00000 0.00003 0.00003 1.90208 A41 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A42 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A43 1.94433 0.00002 0.00000 0.00023 0.00023 1.94456 A44 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A45 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A46 1.90257 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A47 1.90204 0.00001 0.00000 0.00003 0.00003 1.90208 A48 1.94433 0.00002 0.00000 0.00023 0.00023 1.94456 A49 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A50 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 D1 1.78160 -0.00004 0.00000 -0.00299 -0.00299 1.77862 D2 -2.40294 0.00002 0.00000 -0.00211 -0.00211 -2.40505 D3 -0.33314 0.00000 0.00000 -0.00257 -0.00257 -0.33571 D4 -1.78161 0.00004 0.00000 0.00300 0.00300 -1.77862 D5 2.40293 -0.00002 0.00000 0.00212 0.00212 2.40505 D6 0.33313 0.00000 0.00000 0.00258 0.00258 0.33571 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.02125 -0.00001 0.00000 -0.00027 -0.00027 2.02097 D9 -2.12166 0.00000 0.00000 0.00017 0.00017 -2.12149 D10 -2.02127 0.00001 0.00000 0.00029 0.00029 -2.02097 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 2.14027 0.00001 0.00000 0.00045 0.00045 2.14072 D13 2.12165 0.00000 0.00000 -0.00015 -0.00015 2.12149 D14 -2.14028 -0.00001 0.00000 -0.00044 -0.00044 -2.14072 D15 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 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.00000018,-0.00001323,-0.00000380|||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 46 minutes 1.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 18:21:51 2018.