Entering Link 1 = C:\G09W\l1.exe PID= 2056. 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 16-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_EXO_PROUDCT_B3Y LM_NEW.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -0.41764 0.77875 -0.8507 O -1.67525 1.15774 -0.2514 C -2.29448 0. 0.3364 C -0.41763 -0.77873 -0.85072 H -0.4557 1.23104 -1.86018 H -2.11873 -0.00001 1.42141 H -3.34953 -0.00001 0.02691 H -0.45571 -1.231 -1.8602 O -1.67524 -1.15774 -0.2514 C 0.79299 1.30237 -0.02951 C 2.0213 0.67103 -0.65896 C 2.02131 -0.67101 -0.65898 C 0.793 -1.30237 -0.02954 C 0.69341 -0.7721 1.42427 C 0.6934 0.77206 1.42429 H 0.81853 2.40916 -0.04057 H 2.80165 1.30835 -1.04281 H 2.80165 -1.30831 -1.04284 H 0.81854 -2.40916 -0.04063 H -0.22536 -1.16682 1.89397 H 1.54 1.15924 2.017 H -0.22536 1.16678 1.894 H 1.54 -1.15929 2.01698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 estimate D2E/DX2 ! ! R2 R(1,4) 1.5575 estimate D2E/DX2 ! ! R3 R(1,5) 1.1068 estimate D2E/DX2 ! ! R4 R(1,10) 1.5538 estimate D2E/DX2 ! ! R5 R(2,3) 1.4385 estimate D2E/DX2 ! ! R6 R(3,6) 1.0992 estimate D2E/DX2 ! ! R7 R(3,7) 1.0995 estimate D2E/DX2 ! ! R8 R(3,9) 1.4385 estimate D2E/DX2 ! ! R9 R(4,8) 1.1068 estimate D2E/DX2 ! ! R10 R(4,9) 1.4437 estimate D2E/DX2 ! ! R11 R(4,13) 1.5538 estimate D2E/DX2 ! ! R12 R(10,11) 1.5177 estimate D2E/DX2 ! ! R13 R(10,15) 1.5507 estimate D2E/DX2 ! ! R14 R(10,16) 1.1071 estimate D2E/DX2 ! ! R15 R(11,12) 1.342 estimate D2E/DX2 ! ! R16 R(11,17) 1.0782 estimate D2E/DX2 ! ! R17 R(12,13) 1.5177 estimate D2E/DX2 ! ! R18 R(12,18) 1.0782 estimate D2E/DX2 ! ! R19 R(13,14) 1.5507 estimate D2E/DX2 ! ! R20 R(13,19) 1.1071 estimate D2E/DX2 ! ! R21 R(14,15) 1.5442 estimate D2E/DX2 ! ! R22 R(14,20) 1.1048 estimate D2E/DX2 ! ! R23 R(14,23) 1.1036 estimate D2E/DX2 ! ! R24 R(15,21) 1.1036 estimate D2E/DX2 ! ! R25 R(15,22) 1.1048 estimate D2E/DX2 ! ! A1 A(2,1,4) 105.2191 estimate D2E/DX2 ! ! A2 A(2,1,5) 103.9675 estimate D2E/DX2 ! ! A3 A(2,1,10) 111.7681 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.119 estimate D2E/DX2 ! ! A5 A(4,1,10) 109.6948 estimate D2E/DX2 ! ! A6 A(5,1,10) 111.7845 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4702 estimate D2E/DX2 ! ! A8 A(2,3,6) 109.5439 estimate D2E/DX2 ! ! A9 A(2,3,7) 107.3403 estimate D2E/DX2 ! ! A10 A(2,3,9) 107.1854 estimate D2E/DX2 ! ! A11 A(6,3,7) 115.5494 estimate D2E/DX2 ! ! A12 A(6,3,9) 109.5436 estimate D2E/DX2 ! ! A13 A(7,3,9) 107.3404 estimate D2E/DX2 ! ! A14 A(1,4,8) 114.119 estimate D2E/DX2 ! ! A15 A(1,4,9) 105.2192 estimate D2E/DX2 ! ! A16 A(1,4,13) 109.6949 estimate D2E/DX2 ! ! A17 A(8,4,9) 103.9675 estimate D2E/DX2 ! ! A18 A(8,4,13) 111.7849 estimate D2E/DX2 ! ! A19 A(9,4,13) 111.7674 estimate D2E/DX2 ! ! A20 A(3,9,4) 109.4701 estimate D2E/DX2 ! ! A21 A(1,10,11) 105.7353 estimate D2E/DX2 ! ! A22 A(1,10,15) 109.2814 estimate D2E/DX2 ! ! A23 A(1,10,16) 110.4622 estimate D2E/DX2 ! ! A24 A(11,10,15) 107.3695 estimate D2E/DX2 ! ! A25 A(11,10,16) 113.1433 estimate D2E/DX2 ! ! A26 A(15,10,16) 110.654 estimate D2E/DX2 ! ! A27 A(10,11,12) 114.5811 estimate D2E/DX2 ! ! A28 A(10,11,17) 119.177 estimate D2E/DX2 ! ! A29 A(12,11,17) 126.2354 estimate D2E/DX2 ! ! A30 A(11,12,13) 114.5811 estimate D2E/DX2 ! ! A31 A(11,12,18) 126.2354 estimate D2E/DX2 ! ! A32 A(13,12,18) 119.177 estimate D2E/DX2 ! ! A33 A(4,13,12) 105.7355 estimate D2E/DX2 ! ! A34 A(4,13,14) 109.2812 estimate D2E/DX2 ! ! A35 A(4,13,19) 110.4623 estimate D2E/DX2 ! ! A36 A(12,13,14) 107.3694 estimate D2E/DX2 ! ! A37 A(12,13,19) 113.1431 estimate D2E/DX2 ! ! A38 A(14,13,19) 110.654 estimate D2E/DX2 ! ! A39 A(13,14,15) 109.9969 estimate D2E/DX2 ! ! A40 A(13,14,20) 109.2577 estimate D2E/DX2 ! ! A41 A(13,14,23) 109.528 estimate D2E/DX2 ! ! A42 A(15,14,20) 110.9334 estimate D2E/DX2 ! ! A43 A(15,14,23) 110.5386 estimate D2E/DX2 ! ! A44 A(20,14,23) 106.5149 estimate D2E/DX2 ! ! A45 A(10,15,14) 109.9969 estimate D2E/DX2 ! ! A46 A(10,15,21) 109.5279 estimate D2E/DX2 ! ! A47 A(10,15,22) 109.2577 estimate D2E/DX2 ! ! A48 A(14,15,21) 110.5387 estimate D2E/DX2 ! ! A49 A(14,15,22) 110.9334 estimate D2E/DX2 ! ! A50 A(21,15,22) 106.5149 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 11.2352 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 131.5037 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -107.7585 estimate D2E/DX2 ! ! D4 D(2,1,4,8) 113.3196 estimate D2E/DX2 ! ! D5 D(2,1,4,9) -0.001 estimate D2E/DX2 ! ! D6 D(2,1,4,13) -120.3708 estimate D2E/DX2 ! ! D7 D(5,1,4,8) -0.0009 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -113.3214 estimate D2E/DX2 ! ! D9 D(5,1,4,13) 126.3087 estimate D2E/DX2 ! ! D10 D(10,1,4,8) -126.3099 estimate D2E/DX2 ! ! D11 D(10,1,4,9) 120.3695 estimate D2E/DX2 ! ! D12 D(10,1,4,13) -0.0003 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 172.2588 estimate D2E/DX2 ! ! D14 D(2,1,10,15) 56.9718 estimate D2E/DX2 ! ! D15 D(2,1,10,16) -64.9919 estimate D2E/DX2 ! ! D16 D(4,1,10,11) 55.9525 estimate D2E/DX2 ! ! D17 D(4,1,10,15) -59.3345 estimate D2E/DX2 ! ! D18 D(4,1,10,16) 178.7018 estimate D2E/DX2 ! ! D19 D(5,1,10,11) -71.6702 estimate D2E/DX2 ! ! D20 D(5,1,10,15) 173.0429 estimate D2E/DX2 ! ! D21 D(5,1,10,16) 51.0791 estimate D2E/DX2 ! ! D22 D(1,2,3,6) 100.3075 estimate D2E/DX2 ! ! D23 D(1,2,3,7) -133.5153 estimate D2E/DX2 ! ! D24 D(1,2,3,9) -18.4661 estimate D2E/DX2 ! ! D25 D(2,3,9,4) 18.4654 estimate D2E/DX2 ! ! D26 D(6,3,9,4) -100.3084 estimate D2E/DX2 ! ! D27 D(7,3,9,4) 133.5145 estimate D2E/DX2 ! ! D28 D(1,4,9,3) -11.2336 estimate D2E/DX2 ! ! D29 D(8,4,9,3) -131.5022 estimate D2E/DX2 ! ! D30 D(13,4,9,3) 107.7599 estimate D2E/DX2 ! ! D31 D(1,4,13,12) -55.952 estimate D2E/DX2 ! ! D32 D(1,4,13,14) 59.3349 estimate D2E/DX2 ! ! D33 D(1,4,13,19) -178.7014 estimate D2E/DX2 ! ! D34 D(8,4,13,12) 71.671 estimate D2E/DX2 ! ! D35 D(8,4,13,14) -173.0421 estimate D2E/DX2 ! ! D36 D(8,4,13,19) -51.0783 estimate D2E/DX2 ! ! D37 D(9,4,13,12) -172.258 estimate D2E/DX2 ! ! D38 D(9,4,13,14) -56.9711 estimate D2E/DX2 ! ! D39 D(9,4,13,19) 64.9927 estimate D2E/DX2 ! ! D40 D(1,10,11,12) -59.0756 estimate D2E/DX2 ! ! D41 D(1,10,11,17) 121.793 estimate D2E/DX2 ! ! D42 D(15,10,11,12) 57.5133 estimate D2E/DX2 ! ! D43 D(15,10,11,17) -121.6181 estimate D2E/DX2 ! ! D44 D(16,10,11,12) 179.8992 estimate D2E/DX2 ! ! D45 D(16,10,11,17) 0.7678 estimate D2E/DX2 ! ! D46 D(1,10,15,14) 59.5191 estimate D2E/DX2 ! ! D47 D(1,10,15,21) -178.7991 estimate D2E/DX2 ! ! D48 D(1,10,15,22) -62.4781 estimate D2E/DX2 ! ! D49 D(11,10,15,14) -54.7147 estimate D2E/DX2 ! ! D50 D(11,10,15,21) 66.9671 estimate D2E/DX2 ! ! D51 D(11,10,15,22) -176.7119 estimate D2E/DX2 ! ! D52 D(16,10,15,14) -178.6327 estimate D2E/DX2 ! ! D53 D(16,10,15,21) -56.9509 estimate D2E/DX2 ! ! D54 D(16,10,15,22) 59.3701 estimate D2E/DX2 ! ! D55 D(10,11,12,13) 0.0002 estimate D2E/DX2 ! ! D56 D(10,11,12,18) -179.0599 estimate D2E/DX2 ! ! D57 D(17,11,12,13) 179.06 estimate D2E/DX2 ! ! D58 D(17,11,12,18) -0.0002 estimate D2E/DX2 ! ! D59 D(11,12,13,4) 59.0752 estimate D2E/DX2 ! ! D60 D(11,12,13,14) -57.5136 estimate D2E/DX2 ! ! D61 D(11,12,13,19) -179.8994 estimate D2E/DX2 ! ! D62 D(18,12,13,4) -121.793 estimate D2E/DX2 ! ! D63 D(18,12,13,14) 121.6182 estimate D2E/DX2 ! ! D64 D(18,12,13,19) -0.7676 estimate D2E/DX2 ! ! D65 D(4,13,14,15) -59.5193 estimate D2E/DX2 ! ! D66 D(4,13,14,20) 62.4778 estimate D2E/DX2 ! ! D67 D(4,13,14,23) 178.7989 estimate D2E/DX2 ! ! D68 D(12,13,14,15) 54.7146 estimate D2E/DX2 ! ! D69 D(12,13,14,20) 176.7118 estimate D2E/DX2 ! ! D70 D(12,13,14,23) -66.9672 estimate D2E/DX2 ! ! D71 D(19,13,14,15) 178.6324 estimate D2E/DX2 ! ! D72 D(19,13,14,20) -59.3705 estimate D2E/DX2 ! ! D73 D(19,13,14,23) 56.9506 estimate D2E/DX2 ! ! D74 D(13,14,15,10) 0.0001 estimate D2E/DX2 ! ! D75 D(13,14,15,21) -121.0774 estimate D2E/DX2 ! ! D76 D(13,14,15,22) 120.9967 estimate D2E/DX2 ! ! D77 D(20,14,15,10) -120.9965 estimate D2E/DX2 ! ! D78 D(20,14,15,21) 117.926 estimate D2E/DX2 ! ! D79 D(20,14,15,22) 0.0001 estimate D2E/DX2 ! ! D80 D(23,14,15,10) 121.0777 estimate D2E/DX2 ! ! D81 D(23,14,15,21) 0.0002 estimate D2E/DX2 ! ! D82 D(23,14,15,22) -117.9258 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 -0.417636 0.778746 -0.850704 2 8 0 -1.675251 1.157738 -0.251397 3 6 0 -2.294479 -0.000003 0.336396 4 6 0 -0.417634 -0.778729 -0.850720 5 1 0 -0.455697 1.231040 -1.860178 6 1 0 -2.118729 -0.000006 1.421413 7 1 0 -3.349530 -0.000006 0.026906 8 1 0 -0.455709 -1.231002 -1.860201 9 8 0 -1.675240 -1.157738 -0.251398 10 6 0 0.792992 1.302372 -0.029505 11 6 0 2.021302 0.671030 -0.658961 12 6 0 2.021306 -0.671006 -0.658976 13 6 0 0.792998 -1.302370 -0.029539 14 6 0 0.693406 -0.772096 1.424271 15 6 0 0.693404 0.772061 1.424291 16 1 0 0.818528 2.409158 -0.040568 17 1 0 2.801647 1.308348 -1.042809 18 1 0 2.801654 -1.308311 -1.042841 19 1 0 0.818542 -2.409155 -0.040631 20 1 0 -0.225359 -1.166824 1.893971 21 1 0 1.539996 1.159242 2.017004 22 1 0 -0.225360 1.166775 1.894002 23 1 0 1.539998 -1.159289 2.016977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443745 0.000000 3 C 2.353337 1.438509 0.000000 4 C 1.557475 2.385517 2.353339 0.000000 5 H 1.106823 2.020114 3.117936 2.249361 0.000000 6 H 2.943244 2.082147 1.099159 2.943250 3.879432 7 H 3.157951 2.054515 1.099507 3.157950 3.667537 8 H 2.249360 3.127557 3.117928 1.106821 2.462042 9 O 2.385520 2.315476 1.438509 1.443748 3.127574 10 C 1.553761 2.482414 3.370837 2.543814 2.217132 11 C 2.448834 3.750666 4.479619 2.843762 2.809281 12 C 2.843761 4.144268 4.479622 2.448836 3.346074 13 C 2.543814 3.491934 3.370843 1.553759 3.365805 14 C 2.969013 3.484632 3.272164 2.531805 4.015046 15 C 2.531809 2.926979 3.272162 2.969012 3.509819 16 H 2.200606 2.798113 3.954361 3.513839 2.514476 17 H 3.268205 4.548806 5.439163 3.841427 3.359220 18 H 3.841426 5.172085 5.439167 3.268208 4.210306 19 H 3.513839 4.357310 3.954373 2.200605 4.264441 20 H 3.369785 3.479710 2.840558 2.778654 4.460543 21 H 3.492971 3.934903 4.344133 3.976416 4.361248 22 H 2.778659 2.589402 2.840556 3.369785 3.761788 23 H 3.976419 4.566395 4.344135 3.492969 4.972806 6 7 8 9 10 6 H 0.000000 7 H 1.859979 0.000000 8 H 3.879430 3.667523 0.000000 9 O 2.082144 2.054518 2.020116 0.000000 10 C 3.504208 4.342794 3.365811 3.491926 0.000000 11 C 4.681677 5.455872 3.346085 4.144264 1.517746 12 C 4.681682 5.455873 2.809295 3.750664 2.408155 13 C 3.504221 4.342796 2.217135 2.482406 2.604742 14 C 2.916202 4.346732 3.509817 2.926956 2.535113 15 C 2.916194 4.346733 4.015048 3.484614 1.550700 16 H 4.070496 4.814700 4.264447 4.357301 1.107136 17 H 5.656349 6.379111 4.210320 5.172082 2.249781 18 H 5.656357 6.379113 3.359236 4.548806 3.446337 19 H 4.070520 4.814705 2.514477 2.798109 3.711632 20 H 2.273681 3.822020 3.761780 2.589372 3.291463 21 H 3.883922 5.404795 4.972808 4.566376 2.183277 22 H 2.273668 3.822023 4.460542 3.479692 2.180667 23 H 3.883931 5.404795 4.361250 3.934880 3.287230 11 12 13 14 15 11 C 0.000000 12 C 1.342036 0.000000 13 C 2.408155 1.517746 0.000000 14 C 2.861080 2.472540 1.550701 0.000000 15 C 2.472541 2.861078 2.535114 1.544157 0.000000 16 H 2.202309 3.364003 3.711632 3.504538 2.200353 17 H 1.078171 2.161967 3.446337 3.854791 3.289206 18 H 2.161968 1.078171 2.249781 3.289206 3.854790 19 H 3.364001 2.202306 1.107135 2.200354 3.504539 20 H 3.865573 3.436696 2.180668 1.104788 2.196361 21 H 2.762389 3.277550 3.287230 2.190460 1.103601 22 H 3.436695 3.865572 3.291465 2.196360 1.104787 23 H 3.277555 2.762391 2.183279 1.103602 2.190459 16 17 18 19 20 16 H 0.000000 17 H 2.479724 0.000000 18 H 4.330925 2.616659 0.000000 19 H 4.818313 4.330923 2.479721 0.000000 20 H 4.197593 4.890186 4.219916 2.525035 0.000000 21 H 2.513247 3.313073 4.128347 4.181843 2.922704 22 H 2.525030 4.219914 4.890185 4.197596 2.333599 23 H 4.181845 4.128351 3.313076 2.513248 1.769653 21 22 23 21 H 0.000000 22 H 1.769652 0.000000 23 H 2.318531 2.922702 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 -0.417636 0.778746 -0.850704 2 8 0 -1.675251 1.157738 -0.251397 3 6 0 -2.294479 -0.000003 0.336396 4 6 0 -0.417634 -0.778729 -0.850720 5 1 0 -0.455697 1.231040 -1.860178 6 1 0 -2.118729 -0.000006 1.421413 7 1 0 -3.349530 -0.000006 0.026906 8 1 0 -0.455709 -1.231002 -1.860201 9 8 0 -1.675240 -1.157738 -0.251398 10 6 0 0.792992 1.302372 -0.029505 11 6 0 2.021302 0.671030 -0.658961 12 6 0 2.021306 -0.671006 -0.658976 13 6 0 0.792998 -1.302370 -0.029539 14 6 0 0.693406 -0.772096 1.424271 15 6 0 0.693404 0.772061 1.424291 16 1 0 0.818528 2.409158 -0.040568 17 1 0 2.801647 1.308348 -1.042809 18 1 0 2.801654 -1.308311 -1.042841 19 1 0 0.818542 -2.409155 -0.040631 20 1 0 -0.225359 -1.166824 1.893971 21 1 0 1.539996 1.159242 2.017004 22 1 0 -0.225360 1.166775 1.894002 23 1 0 1.539998 -1.159289 2.016977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949071 1.1849603 1.0822296 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.789217842390 1.471616657514 -1.607597649287 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 -0.789217842390 1.471616657514 -1.607597649287 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 -0.789217842390 1.471616657514 -1.607597649287 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.789217842390 1.471616657514 -1.607597649287 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -3.165765781680 2.187807715262 -0.475071549765 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 O2 Shell 6 SP 3 bf 17 - 20 -3.165765781680 2.187807715262 -0.475071549765 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 O2 Shell 7 SP 1 bf 21 - 24 -3.165765781680 2.187807715262 -0.475071549765 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -3.165765781680 2.187807715262 -0.475071549765 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.335937088975 -0.000005721735 0.635696243062 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 -4.335937088975 -0.000005721735 0.635696243062 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 -4.335937088975 -0.000005721735 0.635696243062 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.335937088975 -0.000005721735 0.635696243062 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.789214027262 -1.471584551302 -1.607627884905 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.789214027262 -1.471584551302 -1.607627884905 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.789214027262 -1.471584551302 -1.607627884905 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.789214027262 -1.471584551302 -1.607627884905 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.861142719094 2.326328448189 -3.515227047555 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.861142719094 2.326328448189 -3.515227047555 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.003817721121 -0.000011386888 2.686081222587 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.003817721121 -0.000011386888 2.686081222587 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -6.329694535202 -0.000011415080 0.050844902195 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -6.329694535202 -0.000011415080 0.050844902195 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.861165339412 -2.326256659473 -3.515270511256 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.861165339412 -2.326256659473 -3.515270511256 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.165744941655 -2.187807792007 -0.475073439492 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 -3.165744941655 -2.187807792007 -0.475073439492 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 -3.165744941655 -2.187807792007 -0.475073439492 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.165744941655 -2.187807792007 -0.475073439492 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.498537514419 2.461126421303 -0.055756438687 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.498537514419 2.461126421303 -0.055756438687 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.498537514419 2.461126421303 -0.055756438687 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.498537514419 2.461126421303 -0.055756438687 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.819707035166 1.268062973250 -1.245255891389 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 3.819707035166 1.268062973250 -1.245255891389 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 3.819707035166 1.268062973250 -1.245255891389 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.819707035166 1.268062973250 -1.245255891389 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 3.819714624810 -1.268017527224 -1.245284237281 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 3.819714624810 -1.268017527224 -1.245284237281 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 3.819714624810 -1.268017527224 -1.245284237281 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 3.819714624810 -1.268017527224 -1.245284237281 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 1.498548912440 -2.461122605522 -0.055820689376 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 1.498548912440 -2.461122605522 -0.055820689376 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 1.498548912440 -2.461122605522 -0.055820689376 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 1.498548912440 -2.461122605522 -0.055820689376 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.310347295267 -1.459049972414 2.691482059875 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 1.310347295267 -1.459049972414 2.691482059875 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 1.310347295267 -1.459049972414 2.691482059875 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.310347295267 -1.459049972414 2.691482059875 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 1.310343480445 1.458983863765 2.691519854398 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 1.310343480445 1.458983863765 2.691519854398 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 1.310343480445 1.458983863765 2.691519854398 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 1.310343480445 1.458983863765 2.691519854398 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 1.546793535597 4.552648849599 -0.076662478895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 1.546793535597 4.552648849599 -0.076662478895 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 5.294345359734 2.472419470682 -1.970623488045 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 5.294345359734 2.472419470682 -1.970623488045 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 5.294358647753 -2.472349422468 -1.970683959281 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 5.294358647753 -2.472349422468 -1.970683959281 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 1.546820102130 -4.552643142923 -0.076781531642 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 1.546820102130 -4.552643142923 -0.076781531642 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.425866926172 -2.204977810440 3.579086424491 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 -0.425866926172 -2.204977810440 3.579086424491 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.910170497868 2.190649937013 3.811585099799 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 2.910170497868 2.190649937013 3.811585099799 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.425868869351 2.204885203536 3.579145006001 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 -0.425868869351 2.204885203536 3.579145006001 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.910174330428 -2.190738683592 3.811534077193 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 2.910174330428 -2.190738683592 3.811534077193 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 675.1503315538 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) = -500.580171460 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24055 Alpha occ. eigenvalues -- -10.19395 -10.19393 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06645 -0.98008 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50804 -0.49502 -0.47927 Alpha occ. eigenvalues -- -0.44840 -0.43074 -0.42883 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35265 -0.32934 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30192 -0.26083 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10964 0.12301 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14128 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19827 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21294 0.22476 0.22575 0.24148 0.24397 Alpha virt. eigenvalues -- 0.25304 0.27978 0.31427 0.34448 0.39524 Alpha virt. eigenvalues -- 0.42258 0.48624 0.49999 0.51478 0.53132 Alpha virt. eigenvalues -- 0.54811 0.55662 0.56265 0.59283 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62275 0.63955 0.64069 0.66157 Alpha virt. eigenvalues -- 0.67635 0.67882 0.71029 0.71287 0.76818 Alpha virt. eigenvalues -- 0.79122 0.80528 0.80981 0.82923 0.83011 Alpha virt. eigenvalues -- 0.83961 0.84421 0.85291 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91348 0.91364 0.93357 Alpha virt. eigenvalues -- 0.93759 0.94216 0.96162 1.03121 1.03662 Alpha virt. eigenvalues -- 1.07406 1.10333 1.11336 1.16168 1.17373 Alpha virt. eigenvalues -- 1.20413 1.22199 1.25961 1.30555 1.33185 Alpha virt. eigenvalues -- 1.37715 1.39371 1.49003 1.49427 1.53749 Alpha virt. eigenvalues -- 1.58190 1.58969 1.63599 1.64059 1.67748 Alpha virt. eigenvalues -- 1.69806 1.71823 1.73121 1.76150 1.77609 Alpha virt. eigenvalues -- 1.79277 1.82335 1.82693 1.86583 1.89716 Alpha virt. eigenvalues -- 1.92389 1.93223 1.96652 1.99089 2.00906 Alpha virt. eigenvalues -- 2.02538 2.04852 2.05060 2.07266 2.10164 Alpha virt. eigenvalues -- 2.11854 2.12480 2.18822 2.19886 2.20277 Alpha virt. eigenvalues -- 2.23604 2.25160 2.30641 2.35091 2.37166 Alpha virt. eigenvalues -- 2.38500 2.40628 2.42827 2.43781 2.44723 Alpha virt. eigenvalues -- 2.47305 2.53461 2.57489 2.60878 2.66171 Alpha virt. eigenvalues -- 2.66694 2.69714 2.69735 2.73107 2.77437 Alpha virt. eigenvalues -- 2.78663 2.82348 2.87194 2.89518 2.91332 Alpha virt. eigenvalues -- 2.99837 3.15198 3.99748 4.17102 4.18461 Alpha virt. eigenvalues -- 4.26441 4.28145 4.41682 4.42835 4.55718 Alpha virt. eigenvalues -- 4.56501 4.70947 5.02851 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24055 1 1 C 1S 0.00001 0.00000 -0.00018 0.70265 -0.70219 2 2S 0.00010 0.00014 -0.00041 0.03505 -0.03652 3 2PX -0.00025 -0.00017 0.00003 -0.00036 0.00026 4 2PY 0.00010 0.00008 0.00015 -0.00010 -0.00002 5 2PZ 0.00010 0.00007 -0.00002 0.00042 -0.00053 6 3S -0.00172 -0.00110 0.00131 -0.01059 0.02666 7 3PX 0.00126 0.00055 -0.00064 -0.00027 0.00017 8 3PY -0.00027 -0.00034 -0.00045 -0.00072 -0.00519 9 3PZ -0.00047 -0.00013 0.00087 -0.00159 0.00539 10 4XX 0.00020 0.00012 0.00007 -0.00616 0.00588 11 4YY 0.00010 0.00002 -0.00008 -0.00640 0.00576 12 4ZZ 0.00005 0.00003 -0.00006 -0.00607 0.00565 13 4XY -0.00007 -0.00007 0.00003 -0.00005 -0.00001 14 4XZ -0.00008 -0.00006 -0.00013 -0.00005 0.00002 15 4YZ 0.00003 0.00005 -0.00002 -0.00012 -0.00002 16 2 O 1S 0.74971 0.65071 -0.00010 -0.00007 0.00019 17 2S 0.01939 0.01689 -0.00013 -0.00015 0.00071 18 2PX 0.00023 0.00020 0.00009 -0.00008 0.00006 19 2PY -0.00061 -0.00051 0.00002 0.00000 -0.00002 20 2PZ 0.00003 0.00005 -0.00006 0.00005 0.00000 21 3S 0.00993 0.00854 0.00191 0.00142 -0.00587 22 3PX 0.00035 0.00017 -0.00062 0.00065 -0.00168 23 3PY -0.00024 -0.00037 0.00000 0.00030 0.00068 24 3PZ -0.00009 -0.00007 0.00039 -0.00031 0.00015 25 4XX -0.00623 -0.00538 -0.00024 -0.00037 0.00052 26 4YY -0.00622 -0.00546 -0.00052 -0.00006 0.00050 27 4ZZ -0.00621 -0.00537 -0.00009 -0.00021 0.00047 28 4XY -0.00001 0.00000 -0.00016 0.00007 -0.00007 29 4XZ 0.00001 0.00004 0.00016 0.00021 -0.00027 30 4YZ 0.00002 0.00002 0.00021 -0.00002 0.00009 31 3 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 32 2S 0.00002 0.00033 0.04860 -0.00066 0.00000 33 2PX 0.00001 0.00017 0.00073 -0.00005 0.00000 34 2PY 0.00041 -0.00003 0.00000 0.00000 0.00017 35 2PZ -0.00001 -0.00020 -0.00049 -0.00005 0.00000 36 3S -0.00021 -0.00293 -0.01443 0.00259 0.00000 37 3PX -0.00004 -0.00055 -0.00109 0.00150 0.00000 38 3PY -0.00111 0.00008 0.00000 0.00000 -0.00002 39 3PZ 0.00005 0.00067 0.00011 -0.00037 0.00000 40 4XX 0.00001 0.00012 -0.00869 0.00004 0.00000 41 4YY 0.00003 0.00041 -0.00875 -0.00006 0.00000 42 4ZZ 0.00001 0.00012 -0.00872 -0.00012 0.00000 43 4XY 0.00015 -0.00001 0.00000 0.00000 0.00002 44 4XZ -0.00001 -0.00010 0.00002 -0.00020 0.00000 45 4YZ -0.00017 0.00001 0.00000 0.00000 0.00003 46 4 C 1S -0.00001 0.00000 -0.00018 0.70181 0.70303 47 2S -0.00008 0.00016 -0.00041 0.03500 0.03656 48 2PX 0.00022 -0.00021 0.00003 -0.00036 -0.00026 49 2PY 0.00008 -0.00009 -0.00015 0.00010 -0.00002 50 2PZ -0.00009 0.00008 -0.00002 0.00042 0.00053 51 3S 0.00154 -0.00133 0.00131 -0.01056 -0.02667 52 3PX -0.00117 0.00072 -0.00064 -0.00027 -0.00017 53 3PY -0.00022 0.00038 0.00045 0.00072 -0.00519 54 3PZ 0.00045 -0.00019 0.00087 -0.00158 -0.00539 55 4XX -0.00018 0.00015 0.00007 -0.00615 -0.00588 56 4YY -0.00009 0.00003 -0.00008 -0.00639 -0.00577 57 4ZZ -0.00005 0.00004 -0.00006 -0.00607 -0.00566 58 4XY -0.00006 0.00008 -0.00003 0.00005 -0.00001 59 4XZ 0.00007 -0.00007 -0.00013 -0.00005 -0.00002 60 4YZ 0.00003 -0.00005 0.00002 0.00012 -0.00002 61 5 H 1S 0.00009 0.00007 0.00004 -0.00019 -0.00010 62 2S 0.00001 0.00008 0.00021 0.00147 -0.00075 63 6 H 1S 0.00001 0.00013 -0.00005 -0.00017 0.00000 64 2S 0.00001 0.00008 0.00298 -0.00034 0.00000 65 7 H 1S 0.00001 0.00018 -0.00019 -0.00002 0.00000 66 2S 0.00001 0.00011 0.00235 0.00025 0.00000 67 8 H 1S -0.00008 0.00009 0.00004 -0.00019 0.00010 68 2S 0.00000 0.00008 0.00021 0.00147 0.00075 69 9 O 1S -0.65070 0.74971 -0.00010 -0.00007 -0.00019 70 2S -0.01682 0.01945 -0.00013 -0.00015 -0.00071 71 2PX -0.00020 0.00023 0.00009 -0.00008 -0.00006 72 2PY -0.00054 0.00060 -0.00002 0.00000 -0.00002 73 2PZ -0.00003 0.00005 -0.00006 0.00005 0.00000 74 3S -0.00863 0.00985 0.00191 0.00141 0.00587 75 3PX -0.00032 0.00022 -0.00062 0.00064 0.00168 76 3PY -0.00019 0.00040 0.00000 -0.00030 0.00068 77 3PZ 0.00008 -0.00008 0.00039 -0.00031 -0.00015 78 4XX 0.00541 -0.00620 -0.00024 -0.00037 -0.00052 79 4YY 0.00539 -0.00628 -0.00052 -0.00006 -0.00050 80 4ZZ 0.00539 -0.00619 -0.00009 -0.00021 -0.00047 81 4XY -0.00001 0.00000 0.00016 -0.00007 -0.00007 82 4XZ 0.00000 0.00005 0.00016 0.00021 0.00027 83 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 84 10 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00122 85 2S 0.00002 0.00004 0.00022 -0.00023 0.00062 86 2PX -0.00003 -0.00005 0.00000 0.00007 0.00024 87 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00006 88 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 89 3S 0.00050 0.00010 -0.00141 0.00332 -0.00736 90 3PX 0.00019 0.00027 0.00033 -0.00180 0.00265 91 3PY -0.00021 -0.00003 0.00080 -0.00066 0.00253 92 3PZ -0.00002 -0.00026 -0.00060 -0.00052 0.00021 93 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 94 4YY 0.00003 0.00002 0.00004 -0.00013 0.00024 95 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 96 4XY -0.00002 -0.00003 -0.00003 0.00001 -0.00006 97 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00007 98 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 99 11 C 1S 0.00003 0.00002 -0.00002 -0.00009 0.00008 100 2S 0.00012 0.00008 -0.00008 -0.00022 0.00019 101 2PX -0.00003 -0.00001 0.00001 0.00007 -0.00009 102 2PY 0.00001 -0.00002 0.00005 0.00001 0.00004 103 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 104 3S -0.00107 -0.00040 0.00017 0.00057 0.00049 105 3PX 0.00061 0.00021 -0.00030 -0.00022 -0.00003 106 3PY 0.00028 -0.00008 -0.00027 0.00010 -0.00075 107 3PZ -0.00019 -0.00003 0.00013 0.00006 0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 109 4YY 0.00003 0.00002 -0.00002 -0.00005 0.00014 110 4ZZ 0.00005 0.00005 -0.00003 -0.00011 0.00011 111 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 112 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 113 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 114 12 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 115 2S -0.00011 0.00010 -0.00008 -0.00022 -0.00019 116 2PX 0.00003 -0.00002 0.00001 0.00007 0.00009 117 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 118 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 119 3S 0.00100 -0.00055 0.00017 0.00057 -0.00049 120 3PX -0.00057 0.00029 -0.00030 -0.00022 0.00003 121 3PY 0.00029 0.00004 0.00027 -0.00010 -0.00075 122 3PZ 0.00018 -0.00006 0.00013 0.00006 -0.00001 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 124 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 125 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00011 126 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 127 4XZ -0.00001 0.00000 -0.00002 0.00005 0.00007 128 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 129 13 C 1S 0.00000 0.00001 0.00006 0.00129 0.00123 130 2S -0.00002 0.00004 0.00022 -0.00023 -0.00062 131 2PX 0.00003 -0.00005 0.00000 0.00007 -0.00024 132 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 133 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 134 3S -0.00049 0.00017 -0.00141 0.00331 0.00736 135 3PX -0.00015 0.00029 0.00033 -0.00179 -0.00265 136 3PY -0.00021 0.00006 -0.00080 0.00065 0.00254 137 3PZ -0.00002 -0.00026 -0.00060 -0.00052 -0.00021 138 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 139 4YY -0.00002 0.00002 0.00004 -0.00012 -0.00024 140 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 141 4XY -0.00002 0.00003 0.00003 -0.00001 -0.00006 142 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00007 143 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 144 14 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 145 2S -0.00002 -0.00006 -0.00014 -0.00021 -0.00045 146 2PX 0.00005 -0.00001 0.00011 0.00012 0.00014 147 2PY 0.00000 -0.00003 -0.00005 -0.00005 0.00005 148 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00027 149 3S 0.00021 0.00037 0.00111 0.00006 0.00066 150 3PX -0.00022 -0.00006 -0.00034 -0.00053 -0.00153 151 3PY 0.00012 -0.00004 -0.00011 0.00016 0.00105 152 3PZ -0.00025 -0.00003 -0.00055 -0.00021 -0.00027 153 4XX -0.00004 -0.00001 -0.00009 -0.00006 -0.00011 154 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 155 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 156 4XY -0.00001 0.00000 0.00005 -0.00002 -0.00009 157 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00006 158 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 159 15 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00017 160 2S 0.00001 -0.00007 -0.00014 -0.00021 0.00045 161 2PX -0.00005 -0.00001 0.00011 0.00012 -0.00014 162 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 163 2PZ -0.00004 -0.00002 0.00000 0.00015 -0.00027 164 3S -0.00015 0.00039 0.00111 0.00006 -0.00066 165 3PX 0.00021 -0.00009 -0.00034 -0.00053 0.00152 166 3PY 0.00012 0.00002 0.00011 -0.00016 0.00105 167 3PZ 0.00025 -0.00006 -0.00055 -0.00021 0.00027 168 4XX 0.00003 -0.00002 -0.00009 -0.00006 0.00011 169 4YY 0.00002 -0.00002 -0.00007 -0.00010 0.00014 170 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 171 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00009 172 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00006 173 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 174 16 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 175 2S 0.00004 0.00001 -0.00023 0.00015 -0.00026 176 17 H 1S -0.00001 0.00001 0.00003 0.00001 0.00002 177 2S -0.00017 -0.00003 0.00016 -0.00001 0.00013 178 18 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 179 2S 0.00017 -0.00005 0.00016 -0.00001 -0.00013 180 19 H 1S -0.00001 0.00001 0.00001 -0.00014 -0.00010 181 2S -0.00003 0.00002 -0.00023 0.00015 0.00026 182 20 H 1S -0.00008 0.00003 -0.00009 -0.00002 -0.00017 183 2S 0.00009 -0.00018 -0.00021 -0.00038 -0.00045 184 21 H 1S -0.00004 -0.00001 0.00000 0.00003 -0.00008 185 2S -0.00015 0.00000 0.00018 0.00047 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0.00092 0.00316 -0.05267 0.10064 187 2S -0.00688 0.00182 0.00276 -0.00507 0.01755 188 23 H 1S -0.00814 0.01188 -0.00593 0.00763 -0.01868 189 2S -0.00784 0.01115 -0.00488 0.00916 -0.01962 161 162 163 164 165 161 2PX 0.40965 162 2PY -0.00170 0.38291 163 2PZ 0.00136 0.00801 0.38425 164 3S -0.00662 -0.00281 -0.03077 0.30986 165 3PX 0.18812 -0.00119 -0.00048 -0.00640 0.08762 166 3PY 0.00115 0.17407 0.00453 -0.00145 -0.00019 167 3PZ -0.00384 0.00580 0.18409 -0.01828 -0.00320 168 4XX -0.00328 0.01097 0.01530 0.00049 -0.00152 169 4YY 0.00016 -0.01585 -0.00029 -0.00476 0.00009 170 4ZZ 0.00311 0.00872 -0.01050 -0.00207 0.00140 171 4XY 0.01494 -0.00030 0.00018 -0.00052 0.00694 172 4XZ 0.01928 0.00015 0.00278 0.00084 0.00862 173 4YZ 0.00023 0.00116 0.01101 0.00288 0.00000 174 16 H 1S -0.00264 -0.02741 0.02317 -0.05101 -0.00128 175 2S -0.00496 -0.05413 0.04898 -0.04966 -0.00130 176 17 H 1S 0.00053 0.00573 -0.01880 0.01642 -0.00678 177 2S 0.01266 0.01110 -0.03980 0.02060 -0.00032 178 18 H 1S 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175 2S -0.01727 0.02804 -0.00085 0.00699 -0.00444 176 17 H 1S 0.00712 -0.01706 -0.00034 0.00006 0.00002 177 2S 0.01055 -0.02643 -0.00132 -0.00025 0.00087 178 18 H 1S -0.00227 -0.00117 0.00015 -0.00039 0.00057 179 2S -0.00192 0.00589 0.00069 -0.00061 0.00051 180 19 H 1S -0.03551 -0.00208 -0.00066 -0.00006 -0.00022 181 2S -0.04543 -0.00735 -0.00195 0.00054 -0.00009 182 20 H 1S 0.01706 -0.00687 -0.00017 0.00191 0.00119 183 2S 0.02387 -0.00115 0.00083 -0.00134 0.00239 184 21 H 1S 0.04344 0.06574 0.00653 -0.00534 -0.00094 185 2S 0.03549 0.05775 0.00544 -0.00383 -0.00010 186 22 H 1S 0.04034 0.05528 0.00920 -0.00555 -0.00366 187 2S 0.02802 0.04188 0.00806 -0.00390 -0.00289 188 23 H 1S 0.01558 -0.01210 -0.00026 0.00235 0.00094 189 2S 0.02211 -0.01043 0.00102 -0.00085 0.00194 171 172 173 174 175 171 4XY 0.00089 172 4XZ 0.00069 0.00132 173 4YZ 0.00001 0.00011 0.00084 174 16 H 1S 0.00041 -0.00016 -0.00542 0.21652 175 2S 0.00028 -0.00004 -0.00293 0.17485 0.16180 176 17 H 1S 0.00003 0.00229 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10 C -0.000398 0.003153 -0.001103 5.068158 0.343017 -0.049408 11 C 0.000015 0.001161 0.000858 0.343017 4.983992 0.652720 12 C 0.000015 0.001913 0.002649 -0.049408 0.652720 4.983991 13 C -0.000398 -0.057186 -0.046743 0.008564 -0.049408 0.343018 14 C 0.000144 0.005565 -0.002143 -0.039869 -0.034148 -0.027277 15 C 0.000144 0.000035 0.000942 0.345121 -0.027277 -0.034148 16 H -0.000002 -0.000130 -0.000068 0.369554 -0.033903 0.006466 17 H 0.000000 0.000006 0.000003 -0.044067 0.367388 -0.047090 18 H 0.000000 0.000256 -0.000059 0.005332 -0.047090 0.367388 19 H -0.000002 -0.004831 0.000921 -0.000038 0.006466 -0.033903 20 H 0.000142 0.000240 0.010295 0.001513 0.000925 0.005231 21 H -0.000002 0.000008 -0.000019 -0.030132 -0.004724 0.002036 22 H 0.000142 -0.000033 -0.000406 -0.033161 0.005231 0.000925 23 H -0.000002 -0.000132 0.000184 0.001718 0.002036 -0.004724 13 14 15 16 17 18 1 C -0.046616 -0.024038 -0.025011 -0.035563 0.002529 -0.000007 2 O -0.001103 0.000941 -0.002142 0.000921 -0.000059 0.000003 3 C 0.000734 0.000532 0.000532 -0.000360 0.000001 0.000001 4 C 0.344452 -0.025011 -0.024038 0.005106 -0.000007 0.002529 5 H 0.003153 0.000035 0.005565 -0.004831 0.000257 0.000006 6 H 0.002595 -0.001001 -0.001001 0.000075 0.000001 0.000001 7 H -0.000398 0.000144 0.000144 -0.000002 0.000000 0.000000 8 H -0.057186 0.005565 0.000035 -0.000130 0.000006 0.000256 9 O -0.046743 -0.002143 0.000942 -0.000068 0.000003 -0.000059 10 C 0.008564 -0.039869 0.345121 0.369554 -0.044067 0.005332 11 C -0.049408 -0.034148 -0.027277 -0.033903 0.367388 -0.047090 12 C 0.343018 -0.027277 -0.034148 0.006466 -0.047090 0.367388 13 C 5.068154 0.345121 -0.039869 -0.000038 0.005332 -0.044067 14 C 0.345121 5.092640 0.356037 0.005118 -0.000178 0.003723 15 C -0.039869 0.356037 5.092638 -0.040295 0.003723 -0.000178 16 H -0.000038 0.005118 -0.040295 0.608524 -0.006161 -0.000115 17 H 0.005332 -0.000178 0.003723 -0.006161 0.592862 -0.006086 18 H -0.044067 0.003723 -0.000178 -0.000115 -0.006086 0.592862 19 H 0.369554 -0.040295 0.005118 0.000001 -0.000115 -0.006161 20 H -0.033161 0.360278 -0.034275 -0.000133 0.000021 -0.000204 21 H 0.001718 -0.031219 0.368139 -0.002431 0.000541 -0.000009 22 H 0.001513 -0.034276 0.360278 -0.001191 -0.000204 0.000021 23 H -0.030132 0.368138 -0.031219 -0.000147 -0.000009 0.000541 19 20 21 22 23 1 C 0.005106 0.002704 0.004390 -0.010019 0.000180 2 O -0.000068 -0.000406 0.000184 0.010294 -0.000019 3 C -0.000360 -0.000878 0.000028 -0.000877 0.000028 4 C -0.035563 -0.010019 0.000180 0.002704 0.004390 5 H -0.000130 -0.000033 -0.000132 0.000240 0.000008 6 H 0.000075 0.000132 0.000003 0.000132 0.000003 7 H -0.000002 0.000142 -0.000002 0.000142 -0.000002 8 H -0.004831 0.000240 0.000008 -0.000033 -0.000132 9 O 0.000921 0.010295 -0.000019 -0.000406 0.000184 10 C -0.000038 0.001513 -0.030132 -0.033161 0.001718 11 C 0.006466 0.000925 -0.004724 0.005231 0.002036 12 C -0.033903 0.005231 0.002036 0.000925 -0.004724 13 C 0.369554 -0.033161 0.001718 0.001513 -0.030132 14 C -0.040295 0.360278 -0.031219 -0.034276 0.368138 15 C 0.005118 -0.034275 0.368139 0.360278 -0.031219 16 H 0.000001 -0.000133 -0.002431 -0.001191 -0.000147 17 H -0.000115 0.000021 0.000541 -0.000204 -0.000009 18 H -0.006161 -0.000204 -0.000009 0.000021 0.000541 19 H 0.608523 -0.001191 -0.000147 -0.000133 -0.002431 20 H -0.001191 0.592699 0.004334 -0.010892 -0.035493 21 H -0.000147 0.004334 0.593569 -0.035493 -0.011334 22 H -0.000133 -0.010892 -0.035493 0.592700 0.004334 23 H -0.002431 -0.035493 -0.011334 0.004334 0.593570 Mulliken charges: 1 1 C 0.127512 2 O -0.519639 3 C 0.206031 4 C 0.127511 5 H 0.143030 6 H 0.128738 7 H 0.149149 8 H 0.143030 9 O -0.519640 10 C -0.145189 11 C -0.118459 12 C -0.118459 13 C -0.145188 14 C -0.278817 15 C -0.278817 16 H 0.129606 17 H 0.131314 18 H 0.131314 19 H 0.129606 20 H 0.148172 21 H 0.140511 22 H 0.148172 23 H 0.140510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270543 2 O -0.519639 3 C 0.483918 4 C 0.270542 9 O -0.519640 10 C -0.015583 11 C 0.012855 12 C 0.012855 13 C -0.015582 14 C 0.009866 15 C 0.009866 Electronic spatial extent (au): = 1324.6017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3627 Y= 0.0000 Z= 0.1179 Tot= 1.3678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5441 YY= -66.7323 ZZ= -63.3265 XY= 0.0000 XZ= -2.0284 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3236 YY= -1.8647 ZZ= 1.5411 XY= 0.0000 XZ= -2.0284 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2891 YYY= 0.0001 ZZZ= -2.6997 XYY= 9.5742 XXY= -0.0001 XXZ= 1.7841 XZZ= -6.5510 YZZ= -0.0001 YYZ= -2.7123 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7483 YYYY= -450.9136 ZZZZ= -383.5121 XXXY= 0.0004 XXXZ= -15.5498 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 8.5371 ZZZY= 0.0002 XXYY= -233.9613 XXZZ= -209.3939 YYZZ= -136.5668 XXYZ= 0.0001 YYXZ= -4.0912 ZZXY= -0.0001 N-N= 6.751503315538D+02 E-N=-2.515465321536D+03 KE= 4.958040135238D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147634 29.026811 2 O -19.147631 29.026764 3 O -10.277425 15.889687 4 O -10.240725 15.887568 5 O -10.240546 15.896269 6 O -10.193954 15.895417 7 O -10.193926 15.886181 8 O -10.185450 15.874845 9 O -10.184623 15.888811 10 O -10.183847 15.882920 11 O -10.183652 15.889398 12 O -1.066446 2.259684 13 O -0.980083 2.722374 14 O -0.861549 1.371631 15 O -0.749167 1.541819 16 O -0.748118 1.508443 17 O -0.740327 1.544516 18 O -0.638071 1.724121 19 O -0.614205 1.554781 20 O -0.590726 1.503592 21 O -0.586763 1.470856 22 O -0.525129 0.984704 23 O -0.508039 1.065285 24 O -0.495025 1.515985 25 O -0.479270 1.456234 26 O -0.448403 1.108644 27 O -0.430744 1.554813 28 O -0.428828 1.401531 29 O -0.406579 1.371358 30 O -0.403564 1.311255 31 O -0.397135 1.177368 32 O -0.385166 1.203670 33 O -0.372627 1.538990 34 O -0.352646 1.601577 35 O -0.329340 2.135011 36 O -0.321985 1.646205 37 O -0.302653 1.509659 38 O -0.301917 1.546049 39 O -0.260833 1.627008 40 O -0.259828 2.131578 41 O -0.236959 1.768593 42 V 0.011863 1.423220 43 V 0.077401 0.945614 44 V 0.096170 1.103954 45 V 0.109635 1.075130 46 V 0.123008 1.951597 47 V 0.130578 1.238738 48 V 0.138359 1.343252 49 V 0.141285 1.025480 50 V 0.154950 1.156460 51 V 0.171044 1.260796 52 V 0.171113 1.662333 53 V 0.171819 1.353800 54 V 0.198275 2.053754 55 V 0.200768 1.223655 56 V 0.210041 1.422917 57 V 0.212941 1.702689 58 V 0.224758 1.708625 59 V 0.225753 1.204661 60 V 0.241481 1.600205 61 V 0.243974 1.642248 62 V 0.253043 1.649172 63 V 0.279780 1.702497 64 V 0.314270 2.572043 65 V 0.344480 1.867585 66 V 0.395239 2.122868 67 V 0.422582 2.116833 68 V 0.486237 1.664178 69 V 0.499993 1.952515 70 V 0.514781 1.786875 71 V 0.531315 1.877805 72 V 0.548111 2.568128 73 V 0.556618 2.002438 74 V 0.562651 2.261720 75 V 0.592830 2.311963 76 V 0.598849 2.405783 77 V 0.604352 2.359974 78 V 0.622748 2.207217 79 V 0.639547 2.525790 80 V 0.640692 2.277225 81 V 0.661571 2.342152 82 V 0.676351 2.524196 83 V 0.678817 2.649085 84 V 0.710294 2.396162 85 V 0.712870 2.251976 86 V 0.768183 2.261091 87 V 0.791221 2.058342 88 V 0.805283 2.667791 89 V 0.809809 2.235329 90 V 0.829229 2.504971 91 V 0.830106 2.670292 92 V 0.839608 2.728679 93 V 0.844211 2.729049 94 V 0.852911 2.491794 95 V 0.859811 2.571890 96 V 0.865718 2.696795 97 V 0.879994 2.626087 98 V 0.898060 2.562438 99 V 0.913477 2.659878 100 V 0.913643 2.391464 101 V 0.933569 2.693865 102 V 0.937586 2.785573 103 V 0.942157 2.781157 104 V 0.961619 2.412231 105 V 1.031209 2.555709 106 V 1.036616 2.761350 107 V 1.074058 2.327836 108 V 1.103326 2.818322 109 V 1.113363 3.133768 110 V 1.161678 2.395419 111 V 1.173734 2.571682 112 V 1.204132 2.572687 113 V 1.221991 2.318117 114 V 1.259613 2.509844 115 V 1.305548 2.580124 116 V 1.331852 2.540076 117 V 1.377150 2.968185 118 V 1.393710 2.869746 119 V 1.490029 2.675628 120 V 1.494265 2.633127 121 V 1.537487 2.718336 122 V 1.581903 2.733797 123 V 1.589689 2.702952 124 V 1.635985 2.843465 125 V 1.640593 2.938186 126 V 1.677476 2.901113 127 V 1.698062 2.990709 128 V 1.718234 3.021861 129 V 1.731209 2.966231 130 V 1.761504 3.076931 131 V 1.776090 3.023226 132 V 1.792766 3.070038 133 V 1.823354 3.323468 134 V 1.826925 3.009071 135 V 1.865830 3.321809 136 V 1.897155 3.230520 137 V 1.923890 3.305530 138 V 1.932225 3.385051 139 V 1.966523 3.813098 140 V 1.990886 3.478847 141 V 2.009063 3.688856 142 V 2.025383 3.448846 143 V 2.048521 3.456295 144 V 2.050604 3.711394 145 V 2.072660 3.502990 146 V 2.101636 3.515523 147 V 2.118540 3.565994 148 V 2.124804 3.541409 149 V 2.188222 3.443982 150 V 2.198863 3.723364 151 V 2.202774 3.985942 152 V 2.236041 3.747281 153 V 2.251604 3.643586 154 V 2.306410 3.762202 155 V 2.350914 3.728391 156 V 2.371662 3.811005 157 V 2.385003 3.778498 158 V 2.406276 3.737974 159 V 2.428271 3.970077 160 V 2.437809 3.883236 161 V 2.447231 3.882005 162 V 2.473052 3.927579 163 V 2.534615 3.959077 164 V 2.574893 4.025791 165 V 2.608785 4.255902 166 V 2.661707 4.187937 167 V 2.666940 4.142469 168 V 2.697143 4.224140 169 V 2.697354 4.170140 170 V 2.731071 4.242182 171 V 2.774365 4.458579 172 V 2.786631 4.314679 173 V 2.823481 4.367718 174 V 2.871938 4.586294 175 V 2.895185 4.661622 176 V 2.913320 4.624334 177 V 2.998366 4.599724 178 V 3.151978 5.081255 179 V 3.997481 10.765990 180 V 4.171020 10.159111 181 V 4.184615 10.552337 182 V 4.264407 10.282733 183 V 4.281453 10.292436 184 V 4.416816 10.680854 185 V 4.428346 10.553698 186 V 4.557177 10.557342 187 V 4.565005 10.641643 188 V 4.709472 11.103180 189 V 5.028506 12.111942 Total kinetic energy from orbitals= 4.958040135238D+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 -0.012759358 0.007508164 0.002779375 2 8 -0.003183735 -0.013071514 0.004421923 3 6 0.018732484 -0.000000110 -0.023541289 4 6 -0.012760365 -0.007508365 0.002781204 5 1 0.006818447 -0.006265900 0.006255936 6 1 -0.007545321 0.000000216 -0.000041359 7 1 0.001402426 -0.000000033 0.009571491 8 1 0.006818687 0.006265255 0.006255105 9 8 -0.003183510 0.013072108 0.004420617 10 6 0.002726492 0.001820326 -0.004852749 11 6 -0.004555509 -0.001280871 0.002551777 12 6 -0.004555519 0.001280751 0.002550815 13 6 0.002727291 -0.001819841 -0.004852280 14 6 -0.003376283 -0.007547699 0.007596154 15 6 -0.003376026 0.007547047 0.007595557 16 1 -0.000220886 -0.008646843 -0.001011721 17 1 0.006964429 -0.000394053 -0.003533006 18 1 0.006964205 0.000394421 -0.003532793 19 1 -0.000221176 0.008646579 -0.001011321 20 1 0.005284870 0.001209697 -0.002940721 21 1 -0.003992843 -0.000771079 -0.004261064 22 1 0.005284208 -0.001209420 -0.002940317 23 1 -0.003993007 0.000771164 -0.004261333 ------------------------------------------------------------------- Cartesian Forces: Max 0.023541289 RMS 0.006547763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013039248 RMS 0.003037088 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08375 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25431 0.25787 0.27145 0.27713 0.27808 Eigenvalues --- 0.29934 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33158 0.33158 0.33287 0.33287 0.33737 Eigenvalues --- 0.33775 0.36141 0.36216 0.36216 0.36268 Eigenvalues --- 0.39157 0.39365 0.50944 RFO step: Lambda=-7.83487094D-03 EMin= 3.62607958D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02393612 RMS(Int)= 0.00060937 Iteration 2 RMS(Cart)= 0.00055021 RMS(Int)= 0.00029784 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72828 -0.00478 0.00000 -0.01169 -0.01173 2.71655 R2 2.94320 -0.00461 0.00000 -0.01537 -0.01519 2.92801 R3 2.09159 -0.00850 0.00000 -0.02521 -0.02521 2.06638 R4 2.93618 -0.00190 0.00000 -0.00690 -0.00679 2.92940 R5 2.71839 -0.01304 0.00000 -0.03306 -0.03293 2.68546 R6 2.07711 -0.00125 0.00000 -0.00362 -0.00362 2.07349 R7 2.07777 -0.00404 0.00000 -0.01170 -0.01170 2.06607 R8 2.71839 -0.01304 0.00000 -0.03306 -0.03293 2.68546 R9 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06638 R10 2.72829 -0.00478 0.00000 -0.01169 -0.01173 2.71655 R11 2.93618 -0.00190 0.00000 -0.00690 -0.00678 2.92940 R12 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R13 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R14 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R15 2.53608 -0.00451 0.00000 -0.01018 -0.01029 2.52579 R16 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R17 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R18 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R19 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R20 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R21 2.91803 0.00363 0.00000 0.01766 0.01742 2.93545 R22 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R23 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R24 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R25 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 A1 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A2 1.81457 0.00220 0.00000 0.04218 0.04285 1.85743 A3 1.95072 0.00338 0.00000 0.03617 0.03607 1.98679 A4 1.99175 -0.00099 0.00000 -0.03062 -0.03175 1.96000 A5 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A6 1.95101 -0.00290 0.00000 -0.03697 -0.03839 1.91262 A7 1.91062 -0.00017 0.00000 -0.00788 -0.00762 1.90300 A8 1.91190 0.00110 0.00000 0.00983 0.00968 1.92158 A9 1.87344 0.00160 0.00000 0.02229 0.02160 1.89504 A10 1.87074 0.00347 0.00000 0.01795 0.01769 1.88843 A11 2.01672 -0.00807 0.00000 -0.07573 -0.07566 1.94106 A12 1.91190 0.00110 0.00000 0.00983 0.00968 1.92157 A13 1.87344 0.00160 0.00000 0.02230 0.02160 1.89504 A14 1.99175 -0.00099 0.00000 -0.03062 -0.03176 1.96000 A15 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A16 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A17 1.81458 0.00220 0.00000 0.04218 0.04285 1.85743 A18 1.95101 -0.00290 0.00000 -0.03698 -0.03839 1.91262 A19 1.95071 0.00338 0.00000 0.03617 0.03607 1.98678 A20 1.91061 -0.00017 0.00000 -0.00788 -0.00762 1.90300 A21 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A22 1.90732 -0.00100 0.00000 -0.00715 -0.00717 1.90015 A23 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A24 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A25 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A26 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A27 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A28 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A29 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17626 A30 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A31 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17626 A32 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A33 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A34 1.90732 -0.00100 0.00000 -0.00715 -0.00717 1.90014 A35 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A36 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A37 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A38 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A39 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A40 1.90691 0.00013 0.00000 -0.00068 -0.00062 1.90629 A41 1.91162 -0.00082 0.00000 -0.01314 -0.01311 1.89852 A42 1.93615 0.00126 0.00000 0.01251 0.01241 1.94856 A43 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A44 1.85904 -0.00024 0.00000 0.00182 0.00169 1.86072 A45 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A46 1.91162 -0.00082 0.00000 -0.01314 -0.01311 1.89852 A47 1.90691 0.00013 0.00000 -0.00068 -0.00061 1.90629 A48 1.92926 0.00113 0.00000 0.00998 0.00989 1.93916 A49 1.93615 0.00126 0.00000 0.01251 0.01241 1.94856 A50 1.85904 -0.00024 0.00000 0.00182 0.00169 1.86072 D1 0.19609 -0.00027 0.00000 -0.00337 -0.00323 0.19286 D2 2.29517 -0.00108 0.00000 -0.01875 -0.01959 2.27558 D3 -1.88074 -0.00143 0.00000 -0.01819 -0.01826 -1.89900 D4 1.97780 0.00121 0.00000 0.03531 0.03515 2.01294 D5 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 -2.10087 -0.00324 0.00000 -0.04075 -0.04059 -2.14146 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -1.97783 -0.00120 0.00000 -0.03531 -0.03514 -2.01297 D9 2.20450 -0.00444 0.00000 -0.07607 -0.07573 2.12877 D10 -2.20452 0.00444 0.00000 0.07607 0.07573 -2.12879 D11 2.10084 0.00324 0.00000 0.04076 0.04059 2.14144 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 3.00648 -0.00027 0.00000 0.01834 0.01856 3.02504 D14 0.99435 -0.00199 0.00000 -0.00060 -0.00044 0.99390 D15 -1.13432 -0.00105 0.00000 0.00655 0.00671 -1.12761 D16 0.97656 -0.00051 0.00000 -0.00046 -0.00032 0.97623 D17 -1.03558 -0.00223 0.00000 -0.01941 -0.01933 -1.05491 D18 3.11893 -0.00130 0.00000 -0.01225 -0.01217 3.10676 D19 -1.25088 0.00279 0.00000 0.07067 0.07017 -1.18071 D20 3.02017 0.00107 0.00000 0.05173 0.05117 3.07134 D21 0.89150 0.00201 0.00000 0.05888 0.05832 0.94982 D22 1.75070 0.00345 0.00000 0.02899 0.02911 1.77981 D23 -2.33028 -0.00479 0.00000 -0.04386 -0.04430 -2.37458 D24 -0.32229 -0.00047 0.00000 0.00155 0.00137 -0.32093 D25 0.32228 0.00047 0.00000 -0.00155 -0.00136 0.32092 D26 -1.75071 -0.00345 0.00000 -0.02898 -0.02911 -1.77982 D27 2.33027 0.00479 0.00000 0.04386 0.04430 2.37457 D28 -0.19606 0.00027 0.00000 0.00336 0.00323 -0.19284 D29 -2.29515 0.00108 0.00000 0.01875 0.01959 -2.27556 D30 1.88076 0.00143 0.00000 0.01818 0.01825 1.89902 D31 -0.97655 0.00051 0.00000 0.00047 0.00032 -0.97622 D32 1.03559 0.00223 0.00000 0.01941 0.01933 1.05492 D33 -3.11893 0.00130 0.00000 0.01225 0.01217 -3.10675 D34 1.25090 -0.00279 0.00000 -0.07067 -0.07018 1.18072 D35 -3.02015 -0.00107 0.00000 -0.05173 -0.05117 -3.07132 D36 -0.89148 -0.00201 0.00000 -0.05889 -0.05833 -0.94981 D37 -3.00647 0.00027 0.00000 -0.01834 -0.01856 -3.02503 D38 -0.99433 0.00199 0.00000 0.00060 0.00044 -0.99389 D39 1.13434 0.00105 0.00000 -0.00656 -0.00671 1.12762 D40 -1.03106 0.00087 0.00000 0.00293 0.00270 -1.02837 D41 2.12569 0.00019 0.00000 -0.00160 -0.00182 2.12387 D42 1.00380 0.00087 0.00000 0.00807 0.00816 1.01195 D43 -2.12264 0.00019 0.00000 0.00354 0.00364 -2.11900 D44 3.13983 0.00112 0.00000 0.01274 0.01263 -3.13072 D45 0.01340 0.00044 0.00000 0.00821 0.00811 0.02151 D46 1.03880 0.00120 0.00000 0.01519 0.01511 1.05391 D47 -3.12063 0.00115 0.00000 0.01239 0.01245 -3.10819 D48 -1.09045 0.00047 0.00000 0.00677 0.00679 -1.08366 D49 -0.95495 -0.00015 0.00000 -0.00566 -0.00580 -0.96075 D50 1.16880 -0.00020 0.00000 -0.00845 -0.00846 1.16034 D51 -3.08420 -0.00087 0.00000 -0.01408 -0.01411 -3.09832 D52 -3.11773 0.00019 0.00000 -0.00009 -0.00024 -3.11797 D53 -0.99398 0.00015 0.00000 -0.00289 -0.00291 -0.99689 D54 1.03620 -0.00053 0.00000 -0.00851 -0.00856 1.02765 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -3.12519 -0.00084 0.00000 -0.00553 -0.00532 -3.13050 D57 3.12519 0.00084 0.00000 0.00552 0.00532 3.13050 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 1.03106 -0.00087 0.00000 -0.00293 -0.00269 1.02836 D60 -1.00380 -0.00087 0.00000 -0.00806 -0.00815 -1.01195 D61 -3.13984 -0.00112 0.00000 -0.01274 -0.01262 3.13072 D62 -2.12569 -0.00019 0.00000 0.00160 0.00182 -2.12387 D63 2.12264 -0.00019 0.00000 -0.00354 -0.00364 2.11900 D64 -0.01340 -0.00044 0.00000 -0.00821 -0.00812 -0.02151 D65 -1.03881 -0.00120 0.00000 -0.01518 -0.01511 -1.05391 D66 1.09044 -0.00047 0.00000 -0.00677 -0.00679 1.08365 D67 3.12063 -0.00115 0.00000 -0.01239 -0.01244 3.10818 D68 0.95495 0.00015 0.00000 0.00566 0.00580 0.96075 D69 3.08420 0.00087 0.00000 0.01408 0.01411 3.09831 D70 -1.16880 0.00020 0.00000 0.00845 0.00846 -1.16034 D71 3.11772 -0.00019 0.00000 0.00010 0.00025 3.11797 D72 -1.03621 0.00053 0.00000 0.00851 0.00856 -1.02765 D73 0.99398 -0.00015 0.00000 0.00289 0.00291 0.99688 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.11320 0.00123 0.00000 0.01679 0.01683 -2.09637 D76 2.11179 0.00002 0.00000 0.00039 0.00032 2.11211 D77 -2.11179 -0.00002 0.00000 -0.00040 -0.00032 -2.11211 D78 2.05820 0.00121 0.00000 0.01640 0.01651 2.07471 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.11320 -0.00123 0.00000 -0.01680 -0.01683 2.09637 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.05819 -0.00121 0.00000 -0.01640 -0.01651 -2.07471 Item Value Threshold Converged? Maximum Force 0.013039 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.134608 0.001800 NO RMS Displacement 0.023974 0.001200 NO Predicted change in Energy=-4.221566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431592 0.774726 -0.821544 2 8 0 -1.696133 1.151134 -0.250784 3 6 0 -2.312555 -0.000002 0.309924 4 6 0 -0.431590 -0.774711 -0.821559 5 1 0 -0.413200 1.189657 -1.833078 6 1 0 -2.189960 -0.000005 1.400300 7 1 0 -3.369601 -0.000003 0.030650 8 1 0 -0.413210 -1.189623 -1.833101 9 8 0 -1.696125 -1.151132 -0.250789 10 6 0 0.793831 1.291928 -0.025386 11 6 0 2.022002 0.668308 -0.665176 12 6 0 2.022005 -0.668283 -0.665193 13 6 0 0.793838 -1.291927 -0.025418 14 6 0 0.697408 -0.776706 1.434653 15 6 0 0.697404 0.776670 1.434672 16 1 0 0.819730 2.384881 -0.051255 17 1 0 2.819091 1.286882 -1.069217 18 1 0 2.819096 -1.286843 -1.069251 19 1 0 0.819744 -2.384879 -0.051315 20 1 0 -0.207796 -1.180718 1.900586 21 1 0 1.545279 1.170915 2.004247 22 1 0 -0.207802 1.180665 1.900616 23 1 0 1.545285 -1.170960 2.004218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437537 0.000000 3 C 2.327756 1.421086 0.000000 4 C 1.549437 2.373548 2.327758 0.000000 5 H 1.093484 2.037414 3.100855 2.209582 0.000000 6 H 2.937458 2.072454 1.097246 2.937463 3.876455 7 H 3.155683 2.050565 1.093316 3.155684 3.691759 8 H 2.209582 3.103024 3.100850 1.093484 2.379279 9 O 2.373549 2.302265 1.421086 1.437539 3.103035 10 C 1.550170 2.504106 3.380999 2.531116 2.176036 11 C 2.460873 3.772183 4.492866 2.850768 2.750638 12 C 2.850765 4.160115 4.492869 2.460876 3.278127 13 C 2.531116 3.495610 3.381006 1.550170 3.298914 14 C 2.961757 3.505182 3.305777 2.522921 3.972165 15 C 2.522924 2.951271 3.305772 2.961754 3.475945 16 H 2.179851 2.809183 3.953395 3.484565 2.474585 17 H 3.300088 4.590806 5.467348 3.857257 3.322745 18 H 3.857253 5.196240 5.467352 3.300090 4.142972 19 H 3.484566 4.344284 3.953407 2.179852 4.179968 20 H 3.359142 3.504435 2.890381 2.761339 4.427314 21 H 3.471322 3.948709 4.373175 3.959628 4.308254 22 H 2.761345 2.616204 2.890374 3.359139 3.739351 23 H 3.959630 4.580824 4.373181 3.471321 4.912537 6 7 8 9 10 6 H 0.000000 7 H 1.807620 0.000000 8 H 3.876456 3.691749 0.000000 9 O 2.072452 2.050568 2.037416 0.000000 10 C 3.550307 4.359632 3.298921 3.495601 0.000000 11 C 4.738508 5.477243 3.278142 4.160113 1.518762 12 C 4.738513 5.477245 2.750650 3.772183 2.400040 13 C 3.550322 4.359637 2.176039 2.504103 2.583855 14 C 2.990208 4.372077 3.475944 2.951256 2.533823 15 C 2.990197 4.372073 3.972167 3.505164 1.551309 16 H 4.105232 4.821294 4.179975 4.344275 1.093566 17 H 5.731072 6.416049 4.142989 5.196239 2.278439 18 H 5.731080 6.416051 3.322758 4.590808 3.441136 19 H 4.105256 4.821303 2.474585 2.809184 3.676990 20 H 2.360793 3.858465 3.739343 2.616182 3.290380 21 H 3.960785 5.424221 4.912540 4.580806 2.167655 22 H 2.360773 3.858461 4.427313 3.504415 2.173737 23 H 3.960797 5.424225 4.308256 3.948695 3.278688 11 12 13 14 15 11 C 0.000000 12 C 1.336591 0.000000 13 C 2.400041 1.518762 0.000000 14 C 2.872611 2.485088 1.551309 0.000000 15 C 2.485088 2.872610 2.533822 1.553376 0.000000 16 H 2.183799 3.338293 3.676990 3.495499 2.193009 17 H 1.086845 2.149710 3.441136 3.876763 3.321345 18 H 2.149709 1.086846 2.278439 3.321345 3.876763 19 H 3.338293 2.183799 1.093566 2.193009 3.495499 20 H 3.869629 3.437706 2.173736 1.095315 2.206316 21 H 2.757842 3.276557 3.278688 2.199215 1.094868 22 H 3.437707 3.869629 3.290381 2.206316 1.095315 23 H 3.276558 2.757844 2.167656 1.094868 2.199215 16 17 18 19 20 16 H 0.000000 17 H 2.497857 0.000000 18 H 4.302945 2.573725 0.000000 19 H 4.769760 4.302945 2.497857 0.000000 20 H 4.192730 4.906202 4.241848 2.513117 0.000000 21 H 2.495040 3.328997 4.136372 4.170780 2.934995 22 H 2.513118 4.241848 4.906203 4.192731 2.361383 23 H 4.170780 4.136372 3.328999 2.495040 1.756169 21 22 23 21 H 0.000000 22 H 1.756169 0.000000 23 H 2.341875 2.934995 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 -0.426063 0.774725 -0.824517 2 8 0 -1.690490 1.151133 -0.253504 3 6 0 -2.306800 -0.000002 0.307328 4 6 0 -0.426061 -0.774712 -0.824530 5 1 0 -0.407872 1.189655 -1.836055 6 1 0 -2.183988 -0.000005 1.397679 7 1 0 -3.363901 -0.000004 0.028265 8 1 0 -0.407882 -1.189624 -1.836075 9 8 0 -1.690481 -1.151133 -0.253507 10 6 0 0.799519 1.291929 -0.028603 11 6 0 2.027562 0.668308 -0.668638 12 6 0 2.027566 -0.668283 -0.668654 13 6 0 0.799527 -1.291927 -0.028634 14 6 0 0.703388 -0.776704 1.431456 15 6 0 0.703383 0.776671 1.431474 16 1 0 0.825412 2.384881 -0.054479 17 1 0 2.824570 1.286882 -1.072838 18 1 0 2.824577 -1.286843 -1.072870 19 1 0 0.825428 -2.384879 -0.054534 20 1 0 -0.201723 -1.180716 1.897570 21 1 0 1.551372 1.170917 2.000879 22 1 0 -0.201730 1.180667 1.897599 23 1 0 1.551379 -1.170958 2.000853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131773 1.1749102 1.0760482 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 675.8536607277 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\na2615\Transition states lab\Exercise2_EXO_PROUDCT_B3YLM_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000237 0.000000 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) = -500.584501295 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004579318 0.002796040 0.001422176 2 8 0.002392393 -0.005024542 0.000431604 3 6 0.008447899 -0.000000040 -0.007950337 4 6 -0.004580016 -0.002796177 0.001422710 5 1 0.000660883 -0.000472234 -0.000634371 6 1 -0.001889163 0.000000012 0.002513893 7 1 -0.002138590 -0.000000130 0.001957026 8 1 0.000661059 0.000472129 -0.000634396 9 8 0.002392497 0.005024888 0.000431045 10 6 0.000828147 0.000367672 -0.001054901 11 6 -0.002335633 0.003877070 0.000505750 12 6 -0.002335612 -0.003877130 0.000505486 13 6 0.000828340 -0.000367507 -0.001054856 14 6 0.000467992 -0.000844895 0.001463142 15 6 0.000468044 0.000844855 0.001463146 16 1 -0.000146362 0.000326942 0.000210920 17 1 0.000592967 -0.000881002 -0.000152867 18 1 0.000592978 0.000880993 -0.000152786 19 1 -0.000146424 -0.000326971 0.000210899 20 1 -0.000187735 0.000446450 -0.000572439 21 1 0.000096666 -0.000523297 0.000120846 22 1 -0.000187715 -0.000446453 -0.000572470 23 1 0.000096703 0.000523328 0.000120781 ------------------------------------------------------------------- Cartesian Forces: Max 0.008447899 RMS 0.002202782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005118027 RMS 0.000931865 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 8.6864D-01 Trust test= 1.03D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01261 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04477 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08430 0.08831 0.09161 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23705 0.24191 Eigenvalues --- 0.25246 0.25776 0.27139 0.27760 0.27794 Eigenvalues --- 0.29958 0.32055 0.32905 0.32923 0.32939 Eigenvalues --- 0.33108 0.33158 0.33250 0.33287 0.33739 Eigenvalues --- 0.34360 0.35016 0.36138 0.36216 0.36267 Eigenvalues --- 0.39366 0.39476 0.51662 RFO step: Lambda=-5.94472868D-04 EMin= 3.65464971D-03 Quartic linear search produced a step of 0.10587. Iteration 1 RMS(Cart)= 0.00902614 RMS(Int)= 0.00009113 Iteration 2 RMS(Cart)= 0.00007529 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 2.71655 -0.00512 -0.00124 -0.01361 -0.01487 2.70168 R2 2.92801 0.00059 -0.00161 0.00648 0.00487 2.93288 R3 2.06638 0.00042 -0.00267 0.00217 -0.00049 2.06589 R4 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92857 R5 2.68546 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R6 2.07349 0.00229 -0.00038 0.00759 0.00720 2.08070 R7 2.06607 0.00157 -0.00124 0.00549 0.00425 2.07032 R8 2.68546 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R9 2.06638 0.00042 -0.00267 0.00217 -0.00049 2.06589 R10 2.71655 -0.00512 -0.00124 -0.01362 -0.01487 2.70168 R11 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92857 R12 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R13 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R14 2.06654 0.00032 -0.00271 0.00185 -0.00086 2.06568 R15 2.52579 0.00265 -0.00109 0.00539 0.00430 2.53009 R16 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R17 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R18 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R19 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R20 2.06654 0.00032 -0.00271 0.00185 -0.00086 2.06568 R21 2.93545 0.00055 0.00184 0.00092 0.00272 2.93818 R22 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06765 R23 2.06900 -0.00005 -0.00175 0.00033 -0.00141 2.06759 R24 2.06900 -0.00005 -0.00175 0.00033 -0.00141 2.06759 R25 2.06985 -0.00025 -0.00189 -0.00030 -0.00219 2.06765 A1 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A2 1.85743 0.00069 0.00454 0.00829 0.01291 1.87034 A3 1.98679 -0.00029 0.00382 -0.00724 -0.00342 1.98337 A4 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95347 A5 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91227 A6 1.91262 0.00003 -0.00406 0.00249 -0.00174 1.91088 A7 1.90300 -0.00005 -0.00081 -0.00127 -0.00204 1.90095 A8 1.92158 0.00034 0.00102 0.00510 0.00607 1.92764 A9 1.89504 0.00030 0.00229 0.00479 0.00693 1.90197 A10 1.88843 0.00108 0.00187 0.00324 0.00504 1.89347 A11 1.94106 -0.00226 -0.00801 -0.02236 -0.03035 1.91071 A12 1.92157 0.00034 0.00102 0.00510 0.00607 1.92764 A13 1.89504 0.00030 0.00229 0.00478 0.00693 1.90197 A14 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95347 A15 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A16 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91227 A17 1.85743 0.00069 0.00454 0.00829 0.01291 1.87034 A18 1.91262 0.00003 -0.00406 0.00249 -0.00174 1.91088 A19 1.98678 -0.00029 0.00382 -0.00724 -0.00342 1.98336 A20 1.90300 -0.00005 -0.00081 -0.00127 -0.00204 1.90095 A21 1.86075 -0.00064 0.00162 -0.00653 -0.00491 1.85583 A22 1.90015 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A23 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A24 1.88637 0.00005 0.00131 -0.00059 0.00072 1.88709 A25 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A26 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A27 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A28 2.11295 0.00103 0.00348 0.00500 0.00848 2.12142 A29 2.17626 -0.00116 -0.00285 -0.00803 -0.01089 2.16537 A30 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A31 2.17626 -0.00116 -0.00286 -0.00803 -0.01089 2.16537 A32 2.11295 0.00103 0.00348 0.00500 0.00848 2.12142 A33 1.86075 -0.00064 0.00162 -0.00653 -0.00492 1.85583 A34 1.90014 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A35 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A36 1.88637 0.00005 0.00131 -0.00059 0.00072 1.88709 A37 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A38 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A39 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A40 1.90629 -0.00025 -0.00007 -0.00453 -0.00460 1.90170 A41 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A42 1.94856 -0.00018 0.00131 -0.00538 -0.00409 1.94447 A43 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A44 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A45 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A46 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A47 1.90629 -0.00025 -0.00007 -0.00453 -0.00460 1.90170 A48 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A49 1.94856 -0.00018 0.00131 -0.00538 -0.00409 1.94447 A50 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 D1 0.19286 -0.00002 -0.00034 0.00661 0.00626 0.19912 D2 2.27558 -0.00018 -0.00207 0.00583 0.00364 2.27922 D3 -1.89900 0.00016 -0.00193 0.01028 0.00831 -1.89068 D4 2.01294 0.00042 0.00372 0.00689 0.01059 2.02353 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D6 -2.14146 0.00050 -0.00430 0.00921 0.00493 -2.13653 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 -2.01297 -0.00042 -0.00372 -0.00688 -0.01058 -2.02355 D9 2.12877 0.00009 -0.00802 0.00232 -0.00565 2.12312 D10 -2.12879 -0.00009 0.00802 -0.00231 0.00566 -2.12313 D11 2.14144 -0.00050 0.00430 -0.00920 -0.00492 2.13652 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.02504 -0.00057 0.00196 -0.00707 -0.00510 3.01995 D14 0.99390 -0.00031 -0.00005 -0.00291 -0.00296 0.99094 D15 -1.12761 -0.00042 0.00071 -0.00426 -0.00355 -1.13116 D16 0.97623 0.00008 -0.00003 -0.00053 -0.00054 0.97569 D17 -1.05491 0.00034 -0.00205 0.00363 0.00159 -1.05331 D18 3.10676 0.00023 -0.00129 0.00228 0.00101 3.10777 D19 -1.18071 0.00014 0.00743 0.00051 0.00789 -1.17282 D20 3.07134 0.00039 0.00542 0.00467 0.01002 3.08135 D21 0.94982 0.00028 0.00617 0.00332 0.00943 0.95925 D22 1.77981 0.00102 0.00308 -0.00097 0.00215 1.78196 D23 -2.37458 -0.00137 -0.00469 -0.02232 -0.02710 -2.40168 D24 -0.32093 -0.00026 0.00014 -0.01222 -0.01213 -0.33305 D25 0.32092 0.00026 -0.00014 0.01223 0.01213 0.33305 D26 -1.77982 -0.00102 -0.00308 0.00098 -0.00215 -1.78196 D27 2.37457 0.00137 0.00469 0.02232 0.02711 2.40167 D28 -0.19284 0.00002 0.00034 -0.00662 -0.00627 -0.19911 D29 -2.27556 0.00018 0.00207 -0.00584 -0.00365 -2.27921 D30 1.89902 -0.00016 0.00193 -0.01029 -0.00832 1.89069 D31 -0.97622 -0.00008 0.00003 0.00053 0.00053 -0.97569 D32 1.05492 -0.00034 0.00205 -0.00363 -0.00160 1.05332 D33 -3.10675 -0.00023 0.00129 -0.00228 -0.00101 -3.10777 D34 1.18072 -0.00014 -0.00743 -0.00052 -0.00789 1.17283 D35 -3.07132 -0.00039 -0.00542 -0.00468 -0.01002 -3.08135 D36 -0.94981 -0.00028 -0.00617 -0.00333 -0.00944 -0.95925 D37 -3.02503 0.00057 -0.00197 0.00707 0.00509 -3.01994 D38 -0.99389 0.00031 0.00005 0.00291 0.00296 -0.99093 D39 1.12762 0.00042 -0.00071 0.00426 0.00354 1.13117 D40 -1.02837 -0.00004 0.00029 -0.00063 -0.00038 -1.02874 D41 2.12387 0.00013 -0.00019 0.00559 0.00539 2.12926 D42 1.01195 -0.00027 0.00086 -0.00433 -0.00346 1.00849 D43 -2.11900 -0.00011 0.00039 0.00189 0.00230 -2.11669 D44 -3.13072 -0.00010 0.00134 -0.00192 -0.00060 -3.13133 D45 0.02151 0.00006 0.00086 0.00429 0.00516 0.02667 D46 1.05391 -0.00043 0.00160 -0.00334 -0.00175 1.05216 D47 -3.10819 -0.00051 0.00132 -0.00168 -0.00035 -3.10854 D48 -1.08366 -0.00012 0.00072 0.00484 0.00555 -1.07810 D49 -0.96075 0.00027 -0.00061 0.00469 0.00407 -0.95668 D50 1.16034 0.00019 -0.00090 0.00635 0.00546 1.16580 D51 -3.09832 0.00058 -0.00149 0.01287 0.01137 -3.08695 D52 -3.11797 -0.00014 -0.00003 -0.00047 -0.00051 -3.11848 D53 -0.99689 -0.00022 -0.00031 0.00119 0.00088 -0.99600 D54 1.02765 0.00018 -0.00091 0.00770 0.00679 1.03444 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -3.13050 0.00015 -0.00056 0.00638 0.00579 -3.12471 D57 3.13050 -0.00015 0.00056 -0.00638 -0.00579 3.12471 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 1.02836 0.00004 -0.00028 0.00063 0.00038 1.02874 D60 -1.01195 0.00027 -0.00086 0.00433 0.00346 -1.00849 D61 3.13072 0.00010 -0.00134 0.00192 0.00060 3.13133 D62 -2.12387 -0.00013 0.00019 -0.00559 -0.00539 -2.12926 D63 2.11900 0.00011 -0.00039 -0.00189 -0.00230 2.11669 D64 -0.02151 -0.00006 -0.00086 -0.00429 -0.00516 -0.02667 D65 -1.05391 0.00043 -0.00160 0.00334 0.00175 -1.05216 D66 1.08365 0.00012 -0.00072 -0.00483 -0.00555 1.07810 D67 3.10818 0.00051 -0.00132 0.00168 0.00036 3.10854 D68 0.96075 -0.00027 0.00061 -0.00469 -0.00407 0.95668 D69 3.09831 -0.00058 0.00149 -0.01287 -0.01137 3.08695 D70 -1.16034 -0.00019 0.00090 -0.00635 -0.00546 -1.16580 D71 3.11797 0.00014 0.00003 0.00047 0.00051 3.11848 D72 -1.02765 -0.00018 0.00091 -0.00770 -0.00679 -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 -2.09637 -0.00033 0.00178 -0.00717 -0.00538 -2.10175 D76 2.11211 -0.00036 0.00003 -0.00773 -0.00770 2.10441 D77 -2.11211 0.00036 -0.00003 0.00773 0.00770 -2.10441 D78 2.07471 0.00003 0.00175 0.00056 0.00232 2.07703 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.09637 0.00033 -0.00178 0.00717 0.00538 2.10175 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07471 -0.00003 -0.00175 -0.00056 -0.00232 -2.07702 Item Value Threshold Converged? Maximum Force 0.005118 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.060062 0.001800 NO RMS Displacement 0.009041 0.001200 NO Predicted change in Energy=-3.418934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431827 0.776015 -0.825225 2 8 0 -1.688904 1.146742 -0.254023 3 6 0 -2.291680 -0.000004 0.310297 4 6 0 -0.431825 -0.775998 -0.825241 5 1 0 -0.405211 1.184242 -1.839019 6 1 0 -2.168949 -0.000012 1.404492 7 1 0 -3.358837 -0.000004 0.062434 8 1 0 -0.405215 -1.184203 -1.839044 9 8 0 -1.688898 -1.146740 -0.254039 10 6 0 0.790764 1.294982 -0.026711 11 6 0 2.014160 0.669445 -0.666197 12 6 0 2.014163 -0.669422 -0.666213 13 6 0 0.790769 -1.294980 -0.026742 14 6 0 0.691402 -0.777425 1.434812 15 6 0 0.691399 0.777391 1.434831 16 1 0 0.816117 2.387512 -0.051641 17 1 0 2.819461 1.278612 -1.069969 18 1 0 2.819465 -1.278576 -1.070001 19 1 0 0.816127 -2.387509 -0.051698 20 1 0 -0.218752 -1.176845 1.892261 21 1 0 1.535087 1.169558 2.010589 22 1 0 -0.218756 1.176798 1.892290 23 1 0 1.535091 -1.169602 2.010561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429669 0.000000 3 C 2.313152 1.413090 0.000000 4 C 1.552014 2.367165 2.313153 0.000000 5 H 1.093222 2.039971 3.095280 2.207033 0.000000 6 H 2.931117 2.072718 1.101057 2.931120 3.877317 7 H 3.155557 2.050329 1.095564 3.155556 3.707002 8 H 2.207033 3.097330 3.095277 1.093222 2.368445 9 O 2.367166 2.293483 1.413090 1.429670 3.097336 10 C 1.549735 2.494474 3.360361 2.534035 2.174185 11 C 2.453467 3.756379 4.465643 2.845601 2.737496 12 C 2.845600 4.145004 4.465644 2.453468 3.265718 13 C 2.534035 3.487469 3.360364 1.549735 3.295641 14 C 2.963543 3.495775 3.281417 2.523783 3.970977 15 C 2.523785 2.941852 3.281415 2.963542 3.476517 16 H 2.180073 2.802784 3.935688 3.487638 2.476736 17 H 3.298996 4.583504 5.446444 3.853852 3.316452 18 H 3.853850 5.183955 5.446446 3.298997 4.129819 19 H 3.487638 4.336709 3.935694 2.180073 4.176552 20 H 3.353177 3.488114 2.860874 2.755158 4.419496 21 H 3.473538 3.939937 4.347760 3.961801 4.310969 22 H 2.755162 2.601711 2.860871 3.353176 3.735972 23 H 3.961802 4.570332 4.347762 3.473537 4.911681 6 7 8 9 10 6 H 0.000000 7 H 1.793587 0.000000 8 H 3.877317 3.706997 0.000000 9 O 2.072717 2.050330 2.039972 0.000000 10 C 3.533447 4.347887 3.295645 3.487465 0.000000 11 C 4.715329 5.463348 3.265725 4.145003 1.515565 12 C 4.715331 5.463349 2.737503 3.756379 2.400948 13 C 3.533454 4.347889 2.174186 2.494471 2.589962 14 C 2.964270 4.346521 3.476517 2.941843 2.537871 15 C 2.964265 4.346520 3.970979 3.495766 1.553666 16 H 4.090380 4.810768 4.176555 4.336705 1.093109 17 H 5.713324 6.410036 4.129827 5.183954 2.281287 18 H 5.713328 6.410038 3.316459 4.583505 3.439082 19 H 4.090392 4.810772 2.476737 2.802784 3.682663 20 H 2.329404 3.820125 3.735968 2.601699 3.288085 21 H 3.931301 5.395709 4.911684 4.570323 2.172634 22 H 2.329395 3.820124 4.419496 3.488105 2.171558 23 H 3.931306 5.395711 4.310970 3.939929 3.283089 11 12 13 14 15 11 C 0.000000 12 C 1.338868 0.000000 13 C 2.400949 1.515565 0.000000 14 C 2.873562 2.485089 1.553666 0.000000 15 C 2.485089 2.873562 2.537871 1.554816 0.000000 16 H 2.182829 3.340339 3.682663 3.498846 2.194912 17 H 1.087486 2.146244 3.439082 3.876835 3.324739 18 H 2.146244 1.087486 2.281287 3.324739 3.876835 19 H 3.340339 2.182829 1.093109 2.194912 3.498846 20 H 3.865280 3.433537 2.171557 1.094156 2.203783 21 H 2.764924 3.282778 3.283089 2.198650 1.094121 22 H 3.433537 3.865281 3.288086 2.203783 1.094156 23 H 3.282778 2.764925 2.172634 1.094121 2.198650 16 17 18 19 20 16 H 0.000000 17 H 2.506001 0.000000 18 H 4.300078 2.557188 0.000000 19 H 4.775021 4.300077 2.506000 0.000000 20 H 4.189791 4.902531 4.244538 2.513097 0.000000 21 H 2.500624 3.339363 4.139205 4.174046 2.931818 22 H 2.513098 4.244539 4.902532 4.189792 2.353643 23 H 4.174046 4.139205 3.339364 2.500624 1.757843 21 22 23 21 H 0.000000 22 H 1.757843 0.000000 23 H 2.339159 2.931818 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 -0.425711 0.776010 -0.827471 2 8 0 -1.683365 1.146741 -0.257543 3 6 0 -2.286713 -0.000001 0.306174 4 6 0 -0.425710 -0.776004 -0.827477 5 1 0 -0.398070 1.184230 -1.841240 6 1 0 -2.165088 -0.000002 1.400493 7 1 0 -3.353618 -0.000002 0.057232 8 1 0 -0.398075 -1.184215 -1.841250 9 8 0 -1.683361 -1.146741 -0.257544 10 6 0 0.796071 1.294981 -0.027724 11 6 0 2.020114 0.669440 -0.665968 12 6 0 2.020116 -0.669428 -0.665976 13 6 0 0.796075 -1.294980 -0.027739 14 6 0 0.695231 -0.777416 1.433711 15 6 0 0.695228 0.777400 1.433720 16 1 0 0.821450 2.387511 -0.052635 17 1 0 2.825823 1.278603 -1.068930 18 1 0 2.825826 -1.278585 -1.068945 19 1 0 0.821458 -2.387510 -0.052662 20 1 0 -0.215386 -1.176833 1.890242 21 1 0 1.538334 1.169569 2.010329 22 1 0 -0.215389 1.176810 1.890256 23 1 0 1.538337 -1.169590 2.010315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115832 1.1830417 1.0837451 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 677.1241590272 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\na2615\Transition states lab\Exercise2_EXO_PROUDCT_B3YLM_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000773 0.000000 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) = -500.584850256 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 -0.000804269 0.001270168 0.000980913 2 8 0.000552355 -0.001259302 -0.000662706 3 6 -0.000285083 -0.000000065 -0.000579572 4 6 -0.000804527 -0.001270342 0.000981066 5 1 -0.000139016 0.000282100 -0.000626951 6 1 0.000042147 0.000000058 0.000824724 7 1 -0.000837341 -0.000000030 0.000007028 8 1 -0.000138912 -0.000282100 -0.000626856 9 8 0.000552383 0.001259473 -0.000663044 10 6 0.001110817 -0.000597327 -0.000412651 11 6 0.000027481 0.001073012 0.000235565 12 6 0.000027456 -0.001073000 0.000235535 13 6 0.001110903 0.000597378 -0.000412616 14 6 0.000145316 0.000262960 -0.000115728 15 6 0.000145244 -0.000262927 -0.000115629 16 1 -0.000148628 0.000606563 0.000173093 17 1 -0.000189763 -0.000435449 0.000045875 18 1 -0.000189745 0.000435444 0.000045878 19 1 -0.000148660 -0.000606551 0.000173075 20 1 -0.000332431 -0.000114665 0.000193758 21 1 0.000318327 -0.000008115 0.000062765 22 1 -0.000332392 0.000114625 0.000193686 23 1 0.000318338 0.000008091 0.000062792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270342 RMS 0.000562914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841782 RMS 0.000283177 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= 8.52D-02 DXNew= 8.4853D-01 2.5551D-01 Trust test= 1.02D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03617 Eigenvalues --- 0.04183 0.04407 0.04465 0.04930 0.04972 Eigenvalues --- 0.05200 0.05205 0.05546 0.06555 0.06885 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08459 0.08763 0.08871 0.10193 0.10269 Eigenvalues --- 0.11830 0.12032 0.12238 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20801 0.23681 0.24185 Eigenvalues --- 0.25477 0.25785 0.27284 0.27767 0.27806 Eigenvalues --- 0.30069 0.32623 0.32905 0.32939 0.32939 Eigenvalues --- 0.33110 0.33158 0.33253 0.33287 0.33734 Eigenvalues --- 0.34298 0.35731 0.36101 0.36216 0.36760 Eigenvalues --- 0.38190 0.39346 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.66187481D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02737 -0.02737 Iteration 1 RMS(Cart)= 0.00483933 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00001023 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 2.70168 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 R2 2.93288 0.00083 0.00013 0.00307 0.00320 2.93608 R3 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R4 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R5 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R6 2.08070 0.00082 0.00020 0.00283 0.00302 2.08372 R7 2.07032 0.00081 0.00012 0.00258 0.00270 2.07301 R8 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R9 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R10 2.70168 -0.00042 -0.00041 -0.00196 -0.00237 2.69932 R11 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R12 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R13 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R14 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R15 2.53009 0.00053 0.00012 0.00130 0.00141 2.53151 R16 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R17 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R18 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R19 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R20 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R21 2.93818 -0.00005 0.00007 -0.00017 -0.00010 2.93808 R22 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R23 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R24 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R25 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 A1 1.83311 -0.00041 -0.00007 -0.00173 -0.00181 1.83130 A2 1.87034 -0.00020 0.00035 -0.00148 -0.00113 1.86920 A3 1.98337 0.00071 -0.00009 0.00578 0.00569 1.98906 A4 1.95347 0.00017 -0.00018 -0.00120 -0.00138 1.95209 A5 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A6 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A7 1.90095 0.00084 -0.00006 0.00366 0.00361 1.90456 A8 1.92764 0.00015 0.00017 0.00036 0.00052 1.92816 A9 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A10 1.89347 -0.00082 0.00014 -0.00301 -0.00287 1.89060 A11 1.91071 -0.00013 -0.00083 -0.00284 -0.00367 1.90704 A12 1.92764 0.00015 0.00017 0.00036 0.00052 1.92816 A13 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A14 1.95347 0.00017 -0.00018 -0.00120 -0.00138 1.95209 A15 1.83311 -0.00041 -0.00007 -0.00173 -0.00181 1.83130 A16 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A17 1.87034 -0.00020 0.00035 -0.00148 -0.00113 1.86921 A18 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A19 1.98336 0.00071 -0.00009 0.00578 0.00569 1.98905 A20 1.90095 0.00084 -0.00006 0.00366 0.00361 1.90456 A21 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85578 A22 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A23 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A24 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A25 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A26 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A27 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A28 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A29 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A30 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A31 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A32 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A33 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85579 A34 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A35 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A36 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A37 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A38 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A39 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A40 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A41 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A42 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94467 A43 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A44 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A45 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A46 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A47 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A48 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A49 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94467 A50 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 D1 0.19912 0.00000 0.00017 -0.00102 -0.00085 0.19827 D2 2.27922 -0.00011 0.00010 -0.00399 -0.00389 2.27534 D3 -1.89068 0.00006 0.00023 -0.00252 -0.00229 -1.89297 D4 2.02353 -0.00039 0.00029 -0.00335 -0.00306 2.02047 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.13653 -0.00052 0.00013 -0.00560 -0.00547 -2.14199 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.02355 0.00039 -0.00029 0.00336 0.00307 -2.02048 D9 2.12312 -0.00013 -0.00015 -0.00225 -0.00240 2.12071 D10 -2.12313 0.00013 0.00016 0.00225 0.00241 -2.12072 D11 2.13652 0.00052 -0.00013 0.00561 0.00547 2.14199 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.01995 -0.00018 -0.00014 0.00087 0.00074 3.02068 D14 0.99094 -0.00002 -0.00008 0.00211 0.00202 0.99296 D15 -1.13116 -0.00004 -0.00010 0.00318 0.00308 -1.12808 D16 0.97569 -0.00001 -0.00001 -0.00023 -0.00024 0.97545 D17 -1.05331 0.00015 0.00004 0.00101 0.00105 -1.05227 D18 3.10777 0.00013 0.00003 0.00208 0.00211 3.10987 D19 -1.17282 -0.00005 0.00022 0.00217 0.00238 -1.17044 D20 3.08135 0.00012 0.00027 0.00340 0.00367 3.08503 D21 0.95925 0.00009 0.00026 0.00447 0.00473 0.96398 D22 1.78196 -0.00010 0.00006 0.00105 0.00111 1.78306 D23 -2.40168 0.00004 -0.00074 -0.00058 -0.00133 -2.40300 D24 -0.33305 0.00015 -0.00033 0.00231 0.00197 -0.33108 D25 0.33305 -0.00015 0.00033 -0.00231 -0.00197 0.33108 D26 -1.78196 0.00010 -0.00006 -0.00104 -0.00110 -1.78307 D27 2.40167 -0.00004 0.00074 0.00059 0.00133 2.40300 D28 -0.19911 0.00000 -0.00017 0.00101 0.00085 -0.19826 D29 -2.27921 0.00011 -0.00010 0.00398 0.00388 -2.27533 D30 1.89069 -0.00006 -0.00023 0.00251 0.00228 1.89298 D31 -0.97569 0.00001 0.00001 0.00022 0.00024 -0.97545 D32 1.05332 -0.00015 -0.00004 -0.00101 -0.00105 1.05227 D33 -3.10777 -0.00013 -0.00003 -0.00208 -0.00211 -3.10987 D34 1.17283 0.00005 -0.00022 -0.00217 -0.00239 1.17044 D35 -3.08135 -0.00012 -0.00027 -0.00340 -0.00368 -3.08502 D36 -0.95925 -0.00009 -0.00026 -0.00447 -0.00473 -0.96398 D37 -3.01994 0.00018 0.00014 -0.00088 -0.00074 -3.02068 D38 -0.99093 0.00002 0.00008 -0.00211 -0.00203 -0.99296 D39 1.13117 0.00004 0.00010 -0.00318 -0.00308 1.12808 D40 -1.02874 -0.00012 -0.00001 -0.00032 -0.00033 -1.02908 D41 2.12926 -0.00009 0.00015 -0.00150 -0.00135 2.12790 D42 1.00849 0.00004 -0.00009 0.00053 0.00044 1.00893 D43 -2.11669 0.00007 0.00006 -0.00065 -0.00059 -2.11728 D44 -3.13133 -0.00011 -0.00002 -0.00118 -0.00120 -3.13252 D45 0.02667 -0.00008 0.00014 -0.00236 -0.00222 0.02446 D46 1.05216 -0.00001 -0.00005 -0.00047 -0.00052 1.05164 D47 -3.10854 -0.00005 -0.00001 -0.00273 -0.00274 -3.11129 D48 -1.07810 0.00000 0.00015 -0.00158 -0.00143 -1.07954 D49 -0.95668 -0.00005 0.00011 -0.00041 -0.00030 -0.95698 D50 1.16580 -0.00009 0.00015 -0.00268 -0.00253 1.16327 D51 -3.08695 -0.00004 0.00031 -0.00152 -0.00121 -3.08816 D52 -3.11848 -0.00002 -0.00001 -0.00084 -0.00085 -3.11934 D53 -0.99600 -0.00006 0.00002 -0.00310 -0.00308 -0.99908 D54 1.03444 -0.00001 0.00019 -0.00195 -0.00176 1.03267 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -3.12471 0.00002 0.00016 -0.00127 -0.00111 -3.12582 D57 3.12471 -0.00002 -0.00016 0.00127 0.00111 3.12582 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 1.02874 0.00012 0.00001 0.00032 0.00033 1.02908 D60 -1.00849 -0.00004 0.00009 -0.00053 -0.00044 -1.00893 D61 3.13133 0.00011 0.00002 0.00118 0.00120 3.13252 D62 -2.12926 0.00009 -0.00015 0.00150 0.00135 -2.12790 D63 2.11669 -0.00007 -0.00006 0.00065 0.00058 2.11728 D64 -0.02667 0.00008 -0.00014 0.00236 0.00222 -0.02446 D65 -1.05216 0.00001 0.00005 0.00047 0.00052 -1.05164 D66 1.07810 0.00000 -0.00015 0.00158 0.00143 1.07954 D67 3.10854 0.00005 0.00001 0.00274 0.00274 3.11129 D68 0.95668 0.00005 -0.00011 0.00041 0.00030 0.95698 D69 3.08695 0.00004 -0.00031 0.00153 0.00121 3.08816 D70 -1.16580 0.00009 -0.00015 0.00268 0.00253 -1.16327 D71 3.11848 0.00002 0.00001 0.00084 0.00085 3.11934 D72 -1.03444 0.00001 -0.00019 0.00195 0.00176 -1.03267 D73 0.99600 0.00006 -0.00002 0.00310 0.00308 0.99908 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10175 0.00005 -0.00015 0.00192 0.00177 -2.09998 D76 2.10441 0.00005 -0.00021 0.00143 0.00122 2.10564 D77 -2.10441 -0.00005 0.00021 -0.00143 -0.00122 -2.10563 D78 2.07703 0.00000 0.00006 0.00049 0.00055 2.07757 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10175 -0.00005 0.00015 -0.00192 -0.00177 2.09998 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07702 0.00000 -0.00006 -0.00049 -0.00055 -2.07757 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.027598 0.001800 NO RMS Displacement 0.004836 0.001200 NO Predicted change in Energy=-3.139550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433268 0.776863 -0.822953 2 8 0 -1.692243 1.144773 -0.257265 3 6 0 -2.299589 -0.000005 0.303725 4 6 0 -0.433266 -0.776845 -0.822971 5 1 0 -0.405453 1.184056 -1.838193 6 1 0 -2.183553 -0.000016 1.400259 7 1 0 -3.367488 -0.000005 0.052762 8 1 0 -0.405453 -1.184016 -1.838220 9 8 0 -1.692239 -1.144771 -0.257287 10 6 0 0.791753 1.295686 -0.025054 11 6 0 2.013489 0.669818 -0.665781 12 6 0 2.013491 -0.669797 -0.665797 13 6 0 0.791757 -1.295684 -0.025084 14 6 0 0.696653 -0.777399 1.436978 15 6 0 0.696650 0.777367 1.436996 16 1 0 0.816065 2.389113 -0.048125 17 1 0 2.819016 1.276104 -1.072151 18 1 0 2.819020 -1.276071 -1.072181 19 1 0 0.816072 -2.389110 -0.048181 20 1 0 -0.211924 -1.177194 1.898365 21 1 0 1.543791 1.168020 2.009298 22 1 0 -0.211927 1.177149 1.898393 23 1 0 1.543795 -1.168063 2.009270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428418 0.000000 3 C 2.314320 1.412125 0.000000 4 C 1.553708 2.365937 2.314321 0.000000 5 H 1.094209 2.038800 3.094764 2.208299 0.000000 6 H 2.934230 2.073478 1.102657 2.934231 3.879592 7 H 3.159121 2.052578 1.096992 3.159121 3.708283 8 H 2.208299 3.094916 3.094763 1.094209 2.368072 9 O 2.365938 2.289544 1.412125 1.428418 3.094918 10 C 1.551289 2.499386 3.367982 2.536282 2.175600 11 C 2.454135 3.758312 4.471157 2.846779 2.736835 12 C 2.846779 4.146326 4.471157 2.454136 3.265359 13 C 2.536282 3.489984 3.367984 1.551289 3.296935 14 C 2.966435 3.503145 3.296372 2.526675 3.973498 15 C 2.526675 2.951664 3.296371 2.966435 3.479496 16 H 2.181867 2.807798 3.941952 3.490631 2.479639 17 H 3.299802 4.586146 5.451752 3.854093 3.315492 18 H 3.854092 5.184213 5.451753 3.299802 4.127496 19 H 3.490631 4.338627 3.941954 2.181867 4.178969 20 H 3.357515 3.497087 2.878714 2.759518 4.424344 21 H 3.476121 3.950920 4.364039 3.963963 4.313119 22 H 2.759519 2.615195 2.878713 3.357514 3.741601 23 H 3.963963 4.578027 4.364040 3.476120 4.912739 6 7 8 9 10 6 H 0.000000 7 H 1.793725 0.000000 8 H 3.879592 3.708281 0.000000 9 O 2.073478 2.052579 2.038800 0.000000 10 C 3.544404 4.357081 3.296937 3.489982 0.000000 11 C 4.725712 5.469906 3.265362 4.146325 1.514887 12 C 4.725713 5.469906 2.736838 3.758312 2.401316 13 C 3.544407 4.357081 2.175601 2.499385 2.591370 14 C 2.983497 4.363214 3.479496 2.951660 2.538555 15 C 2.983495 4.363213 3.973499 3.503141 1.554120 16 H 4.099202 4.818731 4.178970 4.338625 1.093940 17 H 5.724245 6.416129 4.127499 5.184212 2.281796 18 H 5.724247 6.416129 3.315496 4.586147 3.438055 19 H 4.099207 4.818733 2.479639 2.807797 3.684949 20 H 2.349719 3.840522 3.741600 2.615190 3.289688 21 H 3.953268 5.414146 4.912740 4.578024 2.172659 22 H 2.349715 3.840522 4.424345 3.497083 2.172803 23 H 3.953271 5.414147 4.313120 3.950916 3.282393 11 12 13 14 15 11 C 0.000000 12 C 1.339615 0.000000 13 C 2.401316 1.514886 0.000000 14 C 2.872297 2.483405 1.554120 0.000000 15 C 2.483405 2.872297 2.538555 1.554766 0.000000 16 H 2.184330 3.342495 3.684949 3.499512 2.194897 17 H 1.087011 2.144883 3.438055 3.875181 3.324002 18 H 2.144883 1.087011 2.281796 3.324002 3.875181 19 H 3.342495 2.184330 1.093940 2.194897 3.499512 20 H 3.865069 3.432907 2.172803 1.094635 2.204241 21 H 2.761316 3.279378 3.282393 2.197692 1.094435 22 H 3.432907 3.865069 3.289688 2.204241 1.094635 23 H 3.279378 2.761316 2.172659 1.094435 2.197692 16 17 18 19 20 16 H 0.000000 17 H 2.509826 0.000000 18 H 4.300475 2.552175 0.000000 19 H 4.778223 4.300475 2.509826 0.000000 20 H 4.190958 4.901962 4.245060 2.512879 0.000000 21 H 2.500729 3.336646 4.134646 4.173244 2.931701 22 H 2.512879 4.245061 4.901962 4.190959 2.354343 23 H 4.173244 4.134646 3.336646 2.500729 1.759242 21 22 23 21 H 0.000000 22 H 1.759242 0.000000 23 H 2.336083 2.931701 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 -0.429418 0.776855 -0.823581 2 8 0 -1.687031 1.144772 -0.254876 3 6 0 -2.293029 -0.000001 0.307580 4 6 0 -0.429417 -0.776852 -0.823584 5 1 0 -0.404039 1.184039 -1.838889 6 1 0 -2.174361 -0.000001 1.403833 7 1 0 -3.361528 -0.000001 0.059182 8 1 0 -0.404041 -1.184032 -1.838893 9 8 0 -1.687028 -1.144772 -0.254877 10 6 0 0.797515 1.295685 -0.028629 11 6 0 2.017709 0.669810 -0.672281 12 6 0 2.017710 -0.669805 -0.672285 13 6 0 0.797517 -1.295685 -0.028636 14 6 0 0.705923 -0.777386 1.433646 15 6 0 0.705922 0.777379 1.433649 16 1 0 0.821773 2.389112 -0.051769 17 1 0 2.822259 1.276092 -1.080589 18 1 0 2.822261 -1.276084 -1.080595 19 1 0 0.821776 -2.389111 -0.051781 20 1 0 -0.201544 -1.177176 1.897216 21 1 0 1.554435 1.168037 2.003912 22 1 0 -0.201545 1.177166 1.897222 23 1 0 1.554436 -1.168046 2.003907 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116241 1.1797056 1.0812194 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 676.7341119485 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\na2615\Transition states lab\Exercise2_EXO_PROUDCT_B3YLM_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 -0.001528 0.000000 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) = -500.584876128 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 -0.000171237 0.000357527 0.000059267 2 8 0.000253847 0.000255450 -0.000148530 3 6 -0.000053481 -0.000000045 0.000600669 4 6 -0.000171338 -0.000357573 0.000059355 5 1 0.000000370 0.000110325 -0.000044121 6 1 0.000148098 0.000000026 0.000008737 7 1 0.000117947 -0.000000025 -0.000266682 8 1 0.000000408 -0.000110354 -0.000044087 9 8 0.000253815 -0.000255353 -0.000148686 10 6 0.000165283 -0.000129821 -0.000055749 11 6 -0.000076082 -0.000008263 0.000005437 12 6 -0.000076093 0.000008280 0.000005438 13 6 0.000165320 0.000129850 -0.000055703 14 6 -0.000081363 0.000175430 -0.000143287 15 6 -0.000081403 -0.000175418 -0.000143213 16 1 -0.000028028 0.000069433 0.000038428 17 1 -0.000061270 -0.000054524 0.000022193 18 1 -0.000061266 0.000054525 0.000022183 19 1 -0.000028041 -0.000069434 0.000038418 20 1 -0.000135997 -0.000009976 0.000080217 21 1 0.000028257 0.000072485 0.000014761 22 1 -0.000135995 0.000009960 0.000080180 23 1 0.000028248 -0.000072505 0.000014778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600669 RMS 0.000144323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329961 RMS 0.000089302 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.59D-05 DEPred=-3.14D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6553D-02 Trust test= 8.24D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04930 0.04931 Eigenvalues --- 0.05187 0.05198 0.05732 0.06550 0.06889 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08134 Eigenvalues --- 0.08173 0.08871 0.09504 0.10262 0.10290 Eigenvalues --- 0.11818 0.11997 0.12224 0.14574 0.15987 Eigenvalues --- 0.16330 0.19028 0.21036 0.23987 0.24198 Eigenvalues --- 0.25494 0.25788 0.27743 0.27808 0.28344 Eigenvalues --- 0.30260 0.32561 0.32905 0.32939 0.32945 Eigenvalues --- 0.33054 0.33148 0.33158 0.33287 0.33478 Eigenvalues --- 0.33874 0.35276 0.36093 0.36216 0.36237 Eigenvalues --- 0.38317 0.39349 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83387849D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84476 0.16793 -0.01268 Iteration 1 RMS(Cart)= 0.00206834 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R2 2.93608 0.00033 -0.00044 0.00217 0.00174 2.93782 R3 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R4 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R5 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R6 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R7 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07300 R8 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R9 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R10 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R11 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R12 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R13 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R14 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R15 2.53151 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R16 2.05415 -0.00008 0.00015 -0.00040 -0.00025 2.05391 R17 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R18 2.05415 -0.00008 0.00015 -0.00040 -0.00025 2.05391 R19 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R20 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R21 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R22 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R23 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R24 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R25 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 A1 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A2 1.86920 0.00004 0.00034 -0.00003 0.00031 1.86952 A3 1.98906 -0.00018 -0.00093 -0.00029 -0.00121 1.98784 A4 1.95209 0.00001 0.00013 0.00084 0.00097 1.95306 A5 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A6 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A7 1.90456 -0.00019 -0.00059 0.00034 -0.00025 1.90431 A8 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A9 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A10 1.89060 0.00017 0.00051 -0.00057 -0.00007 1.89054 A11 1.90704 0.00022 0.00019 0.00150 0.00168 1.90873 A12 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A13 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A14 1.95209 0.00001 0.00013 0.00084 0.00097 1.95306 A15 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A16 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A17 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A18 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A19 1.98905 -0.00018 -0.00093 -0.00029 -0.00121 1.98784 A20 1.90456 -0.00019 -0.00059 0.00034 -0.00025 1.90431 A21 1.85578 0.00003 -0.00005 0.00049 0.00043 1.85622 A22 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A23 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A24 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A25 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A26 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A27 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A28 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A29 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A30 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A31 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A32 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A33 1.85579 0.00003 -0.00005 0.00049 0.00043 1.85622 A34 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A35 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A36 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A37 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A38 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A39 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A40 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A41 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A42 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A43 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A44 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A45 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A46 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A47 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A48 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A49 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A50 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 D1 0.19827 0.00003 0.00021 0.00115 0.00136 0.19963 D2 2.27534 0.00010 0.00065 0.00190 0.00254 2.27788 D3 -1.89297 0.00010 0.00046 0.00201 0.00247 -1.89050 D4 2.02047 0.00011 0.00061 0.00014 0.00075 2.02123 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.14199 0.00017 0.00091 0.00077 0.00168 -2.14031 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.02048 -0.00011 -0.00061 -0.00014 -0.00075 -2.02123 D9 2.12071 0.00006 0.00030 0.00063 0.00093 2.12165 D10 -2.12072 -0.00006 -0.00030 -0.00063 -0.00093 -2.12165 D11 2.14199 -0.00017 -0.00091 -0.00077 -0.00168 2.14031 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.02068 -0.00005 -0.00018 -0.00122 -0.00140 3.01929 D14 0.99296 -0.00006 -0.00035 -0.00151 -0.00186 0.99110 D15 -1.12808 0.00001 -0.00052 -0.00010 -0.00062 -1.12870 D16 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D17 -1.05227 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D18 3.10987 0.00003 -0.00031 0.00083 0.00052 3.11039 D19 -1.17044 -0.00006 -0.00027 -0.00127 -0.00154 -1.17198 D20 3.08503 -0.00008 -0.00044 -0.00156 -0.00200 3.08303 D21 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D22 1.78306 -0.00003 -0.00014 -0.00158 -0.00172 1.78134 D23 -2.40300 0.00011 -0.00014 -0.00004 -0.00018 -2.40319 D24 -0.33108 -0.00008 -0.00046 -0.00187 -0.00233 -0.33341 D25 0.33108 0.00008 0.00046 0.00187 0.00233 0.33341 D26 -1.78307 0.00003 0.00014 0.00158 0.00172 -1.78134 D27 2.40300 -0.00011 0.00014 0.00005 0.00018 2.40319 D28 -0.19826 -0.00003 -0.00021 -0.00115 -0.00137 -0.19963 D29 -2.27533 -0.00010 -0.00065 -0.00190 -0.00255 -2.27788 D30 1.89298 -0.00010 -0.00046 -0.00202 -0.00247 1.89050 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 -3.10987 -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 0.00155 0.00200 -3.08303 D36 -0.96398 0.00000 0.00061 0.00014 0.00076 -0.96322 D37 -3.02068 0.00005 0.00018 0.00122 0.00140 -3.01928 D38 -0.99296 0.00006 0.00035 0.00151 0.00186 -0.99110 D39 1.12808 -0.00001 0.00052 0.00010 0.00062 1.12870 D40 -1.02908 0.00000 0.00005 0.00000 0.00005 -1.02903 D41 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D42 1.00893 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D43 -2.11728 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D44 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D45 0.02446 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D46 1.05164 0.00008 0.00006 0.00088 0.00094 1.05258 D47 -3.11129 0.00006 0.00042 0.00084 0.00126 -3.11002 D48 -1.07954 0.00006 0.00029 0.00086 0.00116 -1.07838 D49 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95634 D50 1.16327 0.00006 0.00046 0.00051 0.00097 1.16425 D51 -3.08816 0.00005 0.00033 0.00053 0.00087 -3.08730 D52 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D53 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D54 1.03267 -0.00002 0.00036 -0.00029 0.00007 1.03275 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -3.12582 0.00003 0.00025 -0.00054 -0.00029 -3.12611 D57 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 1.02908 0.00000 -0.00005 0.00000 -0.00005 1.02903 D60 -1.00893 0.00009 0.00011 0.00057 0.00069 -1.00824 D61 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D62 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D63 2.11728 0.00006 -0.00012 0.00109 0.00097 2.11824 D64 -0.02446 0.00001 -0.00041 0.00108 0.00067 -0.02378 D65 -1.05164 -0.00008 -0.00006 -0.00088 -0.00094 -1.05258 D66 1.07954 -0.00006 -0.00029 -0.00086 -0.00116 1.07838 D67 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11002 D68 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D69 3.08816 -0.00005 -0.00033 -0.00053 -0.00087 3.08730 D70 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D71 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D72 -1.03267 0.00002 -0.00036 0.00029 -0.00007 -1.03275 D73 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.09998 0.00004 -0.00034 0.00045 0.00011 -2.09987 D76 2.10564 0.00004 -0.00029 0.00040 0.00011 2.10575 D77 -2.10563 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D78 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.09998 -0.00004 0.00034 -0.00045 -0.00011 2.09987 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07757 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012636 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-3.897246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432896 0.777322 -0.824083 2 8 0 -1.690845 1.144932 -0.256718 3 6 0 -2.296235 -0.000006 0.306634 4 6 0 -0.432894 -0.777304 -0.824100 5 1 0 -0.405759 1.185559 -1.839095 6 1 0 -2.176866 -0.000017 1.402901 7 1 0 -3.364464 -0.000005 0.057111 8 1 0 -0.405758 -1.185518 -1.839122 9 8 0 -1.690841 -1.144930 -0.256741 10 6 0 0.791912 1.295715 -0.025849 11 6 0 2.013868 0.669772 -0.665576 12 6 0 2.013870 -0.669750 -0.665592 13 6 0 0.791916 -1.295712 -0.025879 14 6 0 0.694287 -0.777321 1.435919 15 6 0 0.694285 0.777289 1.435937 16 1 0 0.816089 2.389287 -0.048378 17 1 0 2.819601 1.275770 -1.071621 18 1 0 2.819604 -1.275736 -1.071651 19 1 0 0.816096 -2.389284 -0.048433 20 1 0 -0.215347 -1.176863 1.895994 21 1 0 1.540438 1.168372 2.009576 22 1 0 -0.215351 1.176818 1.896022 23 1 0 1.540441 -1.168414 2.009549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428102 0.000000 3 C 2.314042 1.412354 0.000000 4 C 1.554627 2.366295 2.314043 0.000000 5 H 1.094369 2.038875 3.095741 2.209928 0.000000 6 H 2.933452 2.073996 1.102747 2.933453 3.879813 7 H 3.158296 2.051919 1.096984 3.158296 3.708786 8 H 2.209928 3.096198 3.095741 1.094369 2.371076 9 O 2.366296 2.289862 1.412354 1.428102 3.096200 10 C 1.551149 2.498023 3.365426 2.536684 2.175871 11 C 2.454250 3.757371 4.468868 2.847069 2.738207 12 C 2.847069 4.145499 4.468869 2.454251 3.267091 13 C 2.536684 3.489144 3.365427 1.551149 3.298315 14 C 2.965647 3.499847 3.289791 2.525514 3.973501 15 C 2.525515 2.947725 3.289791 2.965647 3.478881 16 H 2.181769 2.806518 3.939710 3.491276 2.479626 17 H 3.299767 4.585336 5.449676 3.854232 3.316640 18 H 3.854231 5.183426 5.449676 3.299767 4.129154 19 H 3.491276 4.338066 3.939712 2.181769 4.180777 20 H 3.356335 3.493135 2.870741 2.757877 4.423594 21 H 3.475139 3.946875 4.357199 3.963511 4.312801 22 H 2.757878 2.610055 2.870740 3.356335 3.739977 23 H 3.963511 4.574794 4.357199 3.475139 4.913344 6 7 8 9 10 6 H 0.000000 7 H 1.794864 0.000000 8 H 3.879813 3.708785 0.000000 9 O 2.073996 2.051919 2.038876 0.000000 10 C 3.540324 4.354450 3.298316 3.489143 0.000000 11 C 4.721172 5.467845 3.267093 4.145498 1.514672 12 C 4.721173 5.467846 2.738209 3.757371 2.401146 13 C 3.540325 4.354451 2.175871 2.498022 2.591426 14 C 2.974695 4.356465 3.478881 2.947723 2.538458 15 C 2.974694 4.356465 3.973502 3.499844 1.554063 16 H 4.095457 4.816313 4.180778 4.338065 1.094072 17 H 5.719753 6.414382 4.129156 5.183425 2.281569 18 H 5.719754 6.414382 3.316642 4.585336 3.437673 19 H 4.095459 4.816314 2.479626 2.806518 3.685147 20 H 2.340013 3.831895 3.739976 2.610052 3.289634 21 H 3.943543 5.406966 4.913344 4.574792 2.172432 22 H 2.340011 3.831895 4.423594 3.493132 2.173086 23 H 3.943545 5.406967 4.312801 3.946873 3.282540 11 12 13 14 15 11 C 0.000000 12 C 1.339522 0.000000 13 C 2.401146 1.514672 0.000000 14 C 2.872569 2.483791 1.554063 0.000000 15 C 2.483791 2.872569 2.538458 1.554610 0.000000 16 H 2.184569 3.342655 3.685147 3.499340 2.194667 17 H 1.086881 2.144554 3.437673 3.875551 3.324650 18 H 2.144554 1.086881 2.281569 3.324650 3.875551 19 H 3.342655 2.184569 1.094072 2.194667 3.499340 20 H 3.865372 3.433408 2.173086 1.094869 2.204040 21 H 2.762097 3.280146 3.282540 2.197902 1.094524 22 H 3.433409 3.865372 3.289634 2.204040 1.094869 23 H 3.280145 2.762097 2.172432 1.094524 2.197902 16 17 18 19 20 16 H 0.000000 17 H 2.510181 0.000000 18 H 4.300414 2.551506 0.000000 19 H 4.778572 4.300414 2.510181 0.000000 20 H 4.190688 4.902352 4.245895 2.512895 0.000000 21 H 2.500098 3.337899 4.135685 4.173367 2.931861 22 H 2.512895 4.245895 4.902352 4.190688 2.353680 23 H 4.173367 4.135685 3.337899 2.500098 1.759477 21 22 23 21 H 0.000000 22 H 1.759477 0.000000 23 H 2.336786 2.931861 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 -0.428305 0.777314 -0.825168 2 8 0 -1.685584 1.144931 -0.256327 3 6 0 -2.290313 0.000000 0.307748 4 6 0 -0.428304 -0.777312 -0.825170 5 1 0 -0.402362 1.185540 -1.840216 6 1 0 -2.169653 -0.000001 1.403874 7 1 0 -3.358834 -0.000001 0.059483 8 1 0 -0.402363 -1.185536 -1.840219 9 8 0 -1.685583 -1.144931 -0.256327 10 6 0 0.797443 1.295713 -0.028381 11 6 0 2.018644 0.669763 -0.669540 12 6 0 2.018645 -0.669760 -0.669542 13 6 0 0.797444 -1.295713 -0.028385 14 6 0 0.701536 -0.777307 1.433521 15 6 0 0.701535 0.777303 1.433523 16 1 0 0.821594 2.389286 -0.050950 17 1 0 2.823899 1.275756 -1.076539 18 1 0 2.823900 -1.275751 -1.076543 19 1 0 0.821596 -2.389286 -0.050957 20 1 0 -0.207557 -1.176843 1.894671 21 1 0 1.548363 1.168391 2.006163 22 1 0 -0.207558 1.176837 1.894674 23 1 0 1.548364 -1.168396 2.006159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115120 1.1809839 1.0821709 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 676.8648701431 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\na2615\Transition states lab\Exercise2_EXO_PROUDCT_B3YLM_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000588 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) = -500.584879979 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053124 0.000088874 -0.000018799 2 8 0.000072135 0.000089429 -0.000084579 3 6 -0.000225092 -0.000000031 0.000207059 4 6 -0.000053173 -0.000088893 -0.000018753 5 1 -0.000019532 -0.000013423 0.000027655 6 1 0.000059537 0.000000014 -0.000115524 7 1 0.000093760 -0.000000016 -0.000026117 8 1 -0.000019515 0.000013400 0.000027664 9 8 0.000072114 -0.000089366 -0.000084659 10 6 0.000071489 -0.000033015 -0.000026900 11 6 -0.000069627 0.000046190 0.000038229 12 6 -0.000069626 -0.000046186 0.000038229 13 6 0.000071506 0.000033035 -0.000026864 14 6 0.000002782 0.000059627 0.000021801 15 6 0.000002768 -0.000059627 0.000021847 16 1 -0.000000217 -0.000013152 0.000003827 17 1 -0.000000666 0.000008624 -0.000004487 18 1 -0.000000666 -0.000008624 -0.000004490 19 1 -0.000000220 0.000013149 0.000003819 20 1 0.000042927 -0.000008726 -0.000009730 21 1 -0.000010242 0.000010824 0.000020256 22 1 0.000042928 0.000008722 -0.000009747 23 1 -0.000010247 -0.000010831 0.000020264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225092 RMS 0.000057746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109185 RMS 0.000024759 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.85D-06 DEPred=-3.90D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2934D-02 Trust test= 9.88D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01257 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03613 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05830 0.06551 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08774 0.08867 0.09294 0.10262 0.10338 Eigenvalues --- 0.11814 0.11994 0.12223 0.14568 0.15988 Eigenvalues --- 0.16321 0.19028 0.20658 0.23361 0.24195 Eigenvalues --- 0.25475 0.25787 0.27742 0.27808 0.28800 Eigenvalues --- 0.29800 0.32400 0.32905 0.32935 0.32939 Eigenvalues --- 0.33154 0.33158 0.33287 0.33356 0.33842 Eigenvalues --- 0.34720 0.35318 0.36089 0.36216 0.36702 Eigenvalues --- 0.37073 0.39345 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00353421D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01625 -0.01630 -0.00777 0.00782 Iteration 1 RMS(Cart)= 0.00021776 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R2 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R3 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R6 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R7 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 R8 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R9 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R10 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R13 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R14 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R15 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R16 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R17 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R18 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R19 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R20 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R21 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R22 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R23 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R24 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R25 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 A1 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A2 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A3 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A4 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A5 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A6 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A7 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A8 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A9 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A10 1.89054 0.00000 -0.00004 0.00003 -0.00001 1.89053 A11 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 A12 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A13 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A14 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A15 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A16 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A17 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A18 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A19 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A20 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A21 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A22 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A23 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A24 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A25 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A26 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A27 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A28 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A29 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A30 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A31 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A32 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A33 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A34 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A35 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A36 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A37 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A38 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A39 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A40 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A41 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A42 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A43 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A44 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A45 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A46 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A47 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A48 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A49 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A50 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 D1 0.19963 0.00000 -0.00003 0.00029 0.00027 0.19990 D2 2.27788 0.00000 0.00001 0.00020 0.00021 2.27809 D3 -1.89050 0.00001 -0.00002 0.00034 0.00031 -1.89019 D4 2.02123 -0.00001 -0.00007 -0.00010 -0.00018 2.02105 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.14031 -0.00001 -0.00001 -0.00009 -0.00010 -2.14041 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.02123 0.00001 0.00007 0.00011 0.00018 -2.02105 D9 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D10 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D11 2.14031 0.00001 0.00001 0.00009 0.00010 2.14041 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.01929 0.00002 0.00002 0.00015 0.00016 3.01945 D14 0.99110 0.00002 -0.00001 0.00012 0.00011 0.99121 D15 -1.12870 0.00001 0.00002 0.00009 0.00010 -1.12860 D16 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D17 -1.05299 0.00001 -0.00002 0.00008 0.00006 -1.05293 D18 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D19 -1.17198 0.00001 -0.00009 0.00019 0.00010 -1.17187 D20 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D21 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D22 1.78134 -0.00004 -0.00004 -0.00083 -0.00087 1.78047 D23 -2.40319 0.00002 0.00021 -0.00041 -0.00020 -2.40338 D24 -0.33341 0.00000 0.00006 -0.00051 -0.00045 -0.33386 D25 0.33341 0.00000 -0.00006 0.00051 0.00045 0.33386 D26 -1.78134 0.00004 0.00004 0.00083 0.00087 -1.78047 D27 2.40319 -0.00002 -0.00021 0.00041 0.00020 2.40338 D28 -0.19963 0.00000 0.00003 -0.00029 -0.00027 -0.19990 D29 -2.27788 0.00000 -0.00001 -0.00020 -0.00022 -2.27809 D30 1.89050 -0.00001 0.00002 -0.00034 -0.00031 1.89019 D31 -0.97519 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D32 1.05299 -0.00001 0.00002 -0.00008 -0.00006 1.05293 D33 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D34 1.17198 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D35 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D36 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D37 -3.01928 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D38 -0.99110 -0.00002 0.00001 -0.00012 -0.00011 -0.99121 D39 1.12870 -0.00001 -0.00002 -0.00009 -0.00010 1.12860 D40 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D41 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D42 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D43 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D44 -3.13291 0.00000 0.00000 -0.00010 -0.00011 -3.13302 D45 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D46 1.05258 0.00001 0.00003 -0.00002 0.00001 1.05258 D47 -3.11002 0.00001 0.00002 0.00013 0.00016 -3.10987 D48 -1.07838 -0.00001 -0.00002 -0.00007 -0.00010 -1.07848 D49 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D50 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D51 -3.08730 -0.00001 -0.00007 -0.00005 -0.00012 -3.08742 D52 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D53 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D54 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D57 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D60 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D61 3.13291 0.00000 0.00000 0.00010 0.00010 3.13302 D62 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D63 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D64 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D65 -1.05258 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D66 1.07838 0.00001 0.00002 0.00007 0.00010 1.07848 D67 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10987 D68 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D69 3.08730 0.00001 0.00007 0.00005 0.00012 3.08742 D70 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D71 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D72 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D73 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10004 D76 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D77 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10574 D78 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001391 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-2.350286D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4281 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5546 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,10) 1.5511 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4124 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.1027 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.097 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.4124 -DE/DX = 0.0001 ! ! R9 R(4,8) 1.0944 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4281 -DE/DX = 0.0 ! ! R11 R(4,13) 1.5511 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5147 -DE/DX = -0.0001 ! ! R13 R(10,15) 1.5541 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0941 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3395 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0869 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5147 -DE/DX = -0.0001 ! ! R18 R(12,18) 1.0869 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5541 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0941 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5546 -DE/DX = 0.0 ! ! R22 R(14,20) 1.0949 -DE/DX = 0.0 ! ! R23 R(14,23) 1.0945 -DE/DX = 0.0 ! ! R24 R(15,21) 1.0945 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,4) 104.9168 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.1154 -DE/DX = 0.0 ! ! A3 A(2,1,10) 113.8949 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.9022 -DE/DX = 0.0 ! ! A5 A(4,1,10) 109.5241 -DE/DX = 0.0 ! ! A6 A(5,1,10) 109.4537 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.1088 -DE/DX = 0.0 ! ! A8 A(2,3,6) 110.4958 -DE/DX = 0.0 ! ! A9 A(2,3,7) 109.067 -DE/DX = 0.0 ! ! A10 A(2,3,9) 108.3198 -DE/DX = 0.0 ! ! A11 A(6,3,7) 109.362 -DE/DX = 0.0001 ! ! A12 A(6,3,9) 110.4958 -DE/DX = 0.0 ! ! A13 A(7,3,9) 109.067 -DE/DX = 0.0 ! ! A14 A(1,4,8) 111.9022 -DE/DX = 0.0 ! ! A15 A(1,4,9) 104.9168 -DE/DX = 0.0 ! ! A16 A(1,4,13) 109.5241 -DE/DX = 0.0 ! ! A17 A(8,4,9) 107.1154 -DE/DX = 0.0 ! ! A18 A(8,4,13) 109.4537 -DE/DX = 0.0 ! ! A19 A(9,4,13) 113.8949 -DE/DX = 0.0 ! ! A20 A(3,9,4) 109.1088 -DE/DX = 0.0 ! ! A21 A(1,10,11) 106.3535 -DE/DX = 0.0 ! ! A22 A(1,10,15) 108.8421 -DE/DX = 0.0 ! ! A23 A(1,10,16) 109.9316 -DE/DX = 0.0 ! ! A24 A(11,10,15) 108.0651 -DE/DX = 0.0 ! ! A25 A(11,10,16) 112.7394 -DE/DX = 0.0 ! ! A26 A(15,10,16) 110.7443 -DE/DX = 0.0 ! ! A27 A(10,11,12) 114.4097 -DE/DX = 0.0 ! ! A28 A(10,11,17) 121.6976 -DE/DX = 0.0 ! ! A29 A(12,11,17) 123.8866 -DE/DX = 0.0 ! ! A30 A(11,12,13) 114.4097 -DE/DX = 0.0 ! ! A31 A(11,12,18) 123.8866 -DE/DX = 0.0 ! ! A32 A(13,12,18) 121.6976 -DE/DX = 0.0 ! ! A33 A(4,13,12) 106.3535 -DE/DX = 0.0 ! ! A34 A(4,13,14) 108.8421 -DE/DX = 0.0 ! ! A35 A(4,13,19) 109.9316 -DE/DX = 0.0 ! ! A36 A(12,13,14) 108.0651 -DE/DX = 0.0 ! ! A37 A(12,13,19) 112.7394 -DE/DX = 0.0 ! ! A38 A(14,13,19) 110.7443 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.4864 -DE/DX = 0.0 ! ! A40 A(13,14,20) 109.0097 -DE/DX = 0.0 ! ! A41 A(13,14,23) 108.9788 -DE/DX = 0.0 ! ! A42 A(15,14,20) 111.4024 -DE/DX = 0.0 ! ! A43 A(15,14,23) 110.9353 -DE/DX = 0.0 ! ! A44 A(20,14,23) 106.9577 -DE/DX = 0.0 ! ! A45 A(10,15,14) 109.4864 -DE/DX = 0.0 ! ! A46 A(10,15,21) 108.9788 -DE/DX = 0.0 ! ! A47 A(10,15,22) 109.0097 -DE/DX = 0.0 ! ! A48 A(14,15,21) 110.9353 -DE/DX = 0.0 ! ! A49 A(14,15,22) 111.4024 -DE/DX = 0.0 ! ! A50 A(21,15,22) 106.9576 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 11.438 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 130.5129 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -108.3177 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 115.8078 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) -0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,4,13) -122.6307 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.0001 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -115.808 -DE/DX = 0.0 ! ! D9 D(5,1,4,13) 121.5614 -DE/DX = 0.0 ! ! D10 D(10,1,4,8) -121.5615 -DE/DX = 0.0 ! ! D11 D(10,1,4,9) 122.6306 -DE/DX = 0.0 ! ! D12 D(10,1,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 172.9923 -DE/DX = 0.0 ! ! D14 D(2,1,10,15) 56.7861 -DE/DX = 0.0 ! ! D15 D(2,1,10,16) -64.6699 -DE/DX = 0.0 ! ! D16 D(4,1,10,11) 55.8745 -DE/DX = 0.0 ! ! D17 D(4,1,10,15) -60.3317 -DE/DX = 0.0 ! ! D18 D(4,1,10,16) 178.2123 -DE/DX = 0.0 ! ! D19 D(5,1,10,11) -67.1493 -DE/DX = 0.0 ! ! D20 D(5,1,10,15) 176.6444 -DE/DX = 0.0 ! ! D21 D(5,1,10,16) 55.1885 -DE/DX = 0.0 ! ! D22 D(1,2,3,6) 102.0633 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -137.6925 -DE/DX = 0.0 ! ! D24 D(1,2,3,9) -19.103 -DE/DX = 0.0 ! ! D25 D(2,3,9,4) 19.103 -DE/DX = 0.0 ! ! D26 D(6,3,9,4) -102.0634 -DE/DX = 0.0 ! ! D27 D(7,3,9,4) 137.6924 -DE/DX = 0.0 ! ! D28 D(1,4,9,3) -11.4378 -DE/DX = 0.0 ! ! D29 D(8,4,9,3) -130.5127 -DE/DX = 0.0 ! ! D30 D(13,4,9,3) 108.3179 -DE/DX = 0.0 ! ! D31 D(1,4,13,12) -55.8745 -DE/DX = 0.0 ! ! D32 D(1,4,13,14) 60.3318 -DE/DX = 0.0 ! ! D33 D(1,4,13,19) -178.2123 -DE/DX = 0.0 ! ! D34 D(8,4,13,12) 67.1494 -DE/DX = 0.0 ! ! D35 D(8,4,13,14) -176.6444 -DE/DX = 0.0 ! ! D36 D(8,4,13,19) -55.1884 -DE/DX = 0.0 ! ! D37 D(9,4,13,12) -172.9922 -DE/DX = 0.0 ! ! D38 D(9,4,13,14) -56.786 -DE/DX = 0.0 ! ! D39 D(9,4,13,19) 64.67 -DE/DX = 0.0 ! ! D40 D(1,10,11,12) -58.959 -DE/DX = 0.0 ! ! D41 D(1,10,11,17) 121.9065 -DE/DX = 0.0 ! ! D42 D(15,10,11,12) 57.768 -DE/DX = 0.0 ! ! D43 D(15,10,11,17) -121.3665 -DE/DX = 0.0 ! ! D44 D(16,10,11,12) -179.5028 -DE/DX = 0.0 ! ! D45 D(16,10,11,17) 1.3627 -DE/DX = 0.0 ! ! D46 D(1,10,15,14) 60.3083 -DE/DX = 0.0 ! ! D47 D(1,10,15,21) -178.1912 -DE/DX = 0.0 ! ! D48 D(1,10,15,22) -61.7867 -DE/DX = 0.0 ! ! D49 D(11,10,15,14) -54.7941 -DE/DX = 0.0 ! ! D50 D(11,10,15,21) 66.7064 -DE/DX = 0.0 ! ! D51 D(11,10,15,22) -176.8891 -DE/DX = 0.0 ! ! D52 D(16,10,15,14) -178.7331 -DE/DX = 0.0 ! ! D53 D(16,10,15,21) -57.2326 -DE/DX = 0.0 ! ! D54 D(16,10,15,22) 59.172 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D56 D(10,11,12,18) -179.1129 -DE/DX = 0.0 ! ! D57 D(17,11,12,13) 179.1129 -DE/DX = 0.0 ! ! D58 D(17,11,12,18) 0.0 -DE/DX = 0.0 ! ! D59 D(11,12,13,4) 58.959 -DE/DX = 0.0 ! ! D60 D(11,12,13,14) -57.768 -DE/DX = 0.0 ! ! D61 D(11,12,13,19) 179.5028 -DE/DX = 0.0 ! ! D62 D(18,12,13,4) -121.9065 -DE/DX = 0.0 ! ! D63 D(18,12,13,14) 121.3665 -DE/DX = 0.0 ! ! D64 D(18,12,13,19) -1.3627 -DE/DX = 0.0 ! ! D65 D(4,13,14,15) -60.3083 -DE/DX = 0.0 ! ! D66 D(4,13,14,20) 61.7867 -DE/DX = 0.0 ! ! D67 D(4,13,14,23) 178.1912 -DE/DX = 0.0 ! ! D68 D(12,13,14,15) 54.7941 -DE/DX = 0.0 ! ! D69 D(12,13,14,20) 176.8891 -DE/DX = 0.0 ! ! D70 D(12,13,14,23) -66.7064 -DE/DX = 0.0 ! ! D71 D(19,13,14,15) 178.7331 -DE/DX = 0.0 ! ! D72 D(19,13,14,20) -59.172 -DE/DX = 0.0 ! ! D73 D(19,13,14,23) 57.2326 -DE/DX = 0.0 ! ! D74 D(13,14,15,10) 0.0 -DE/DX = 0.0 ! ! D75 D(13,14,15,21) -120.3137 -DE/DX = 0.0 ! ! D76 D(13,14,15,22) 120.6506 -DE/DX = 0.0 ! ! D77 D(20,14,15,10) -120.6506 -DE/DX = 0.0 ! ! D78 D(20,14,15,21) 119.0358 -DE/DX = 0.0 ! ! D79 D(20,14,15,22) 0.0 -DE/DX = 0.0 ! ! D80 D(23,14,15,10) 120.3137 -DE/DX = 0.0 ! ! D81 D(23,14,15,21) 0.0 -DE/DX = 0.0 ! ! D82 D(23,14,15,22) -119.0358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432896 0.777322 -0.824083 2 8 0 -1.690845 1.144932 -0.256718 3 6 0 -2.296235 -0.000006 0.306634 4 6 0 -0.432894 -0.777304 -0.824100 5 1 0 -0.405759 1.185559 -1.839095 6 1 0 -2.176866 -0.000017 1.402901 7 1 0 -3.364464 -0.000005 0.057111 8 1 0 -0.405758 -1.185518 -1.839122 9 8 0 -1.690841 -1.144930 -0.256741 10 6 0 0.791912 1.295715 -0.025849 11 6 0 2.013868 0.669772 -0.665576 12 6 0 2.013870 -0.669750 -0.665592 13 6 0 0.791916 -1.295712 -0.025879 14 6 0 0.694287 -0.777321 1.435919 15 6 0 0.694285 0.777289 1.435937 16 1 0 0.816089 2.389287 -0.048378 17 1 0 2.819601 1.275770 -1.071621 18 1 0 2.819604 -1.275736 -1.071651 19 1 0 0.816096 -2.389284 -0.048433 20 1 0 -0.215347 -1.176863 1.895994 21 1 0 1.540438 1.168372 2.009576 22 1 0 -0.215351 1.176818 1.896022 23 1 0 1.540441 -1.168414 2.009549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428102 0.000000 3 C 2.314042 1.412354 0.000000 4 C 1.554627 2.366295 2.314043 0.000000 5 H 1.094369 2.038875 3.095741 2.209928 0.000000 6 H 2.933452 2.073996 1.102747 2.933453 3.879813 7 H 3.158296 2.051919 1.096984 3.158296 3.708786 8 H 2.209928 3.096198 3.095741 1.094369 2.371076 9 O 2.366296 2.289862 1.412354 1.428102 3.096200 10 C 1.551149 2.498023 3.365426 2.536684 2.175871 11 C 2.454250 3.757371 4.468868 2.847069 2.738207 12 C 2.847069 4.145499 4.468869 2.454251 3.267091 13 C 2.536684 3.489144 3.365427 1.551149 3.298315 14 C 2.965647 3.499847 3.289791 2.525514 3.973501 15 C 2.525515 2.947725 3.289791 2.965647 3.478881 16 H 2.181769 2.806518 3.939710 3.491276 2.479626 17 H 3.299767 4.585336 5.449676 3.854232 3.316640 18 H 3.854231 5.183426 5.449676 3.299767 4.129154 19 H 3.491276 4.338066 3.939712 2.181769 4.180777 20 H 3.356335 3.493135 2.870741 2.757877 4.423594 21 H 3.475139 3.946875 4.357199 3.963511 4.312801 22 H 2.757878 2.610055 2.870740 3.356335 3.739977 23 H 3.963511 4.574794 4.357199 3.475139 4.913344 6 7 8 9 10 6 H 0.000000 7 H 1.794864 0.000000 8 H 3.879813 3.708785 0.000000 9 O 2.073996 2.051919 2.038876 0.000000 10 C 3.540324 4.354450 3.298316 3.489143 0.000000 11 C 4.721172 5.467845 3.267093 4.145498 1.514672 12 C 4.721173 5.467846 2.738209 3.757371 2.401146 13 C 3.540325 4.354451 2.175871 2.498022 2.591426 14 C 2.974695 4.356465 3.478881 2.947723 2.538458 15 C 2.974694 4.356465 3.973502 3.499844 1.554063 16 H 4.095457 4.816313 4.180778 4.338065 1.094072 17 H 5.719753 6.414382 4.129156 5.183425 2.281569 18 H 5.719754 6.414382 3.316642 4.585336 3.437673 19 H 4.095459 4.816314 2.479626 2.806518 3.685147 20 H 2.340013 3.831895 3.739976 2.610052 3.289634 21 H 3.943543 5.406966 4.913344 4.574792 2.172432 22 H 2.340011 3.831895 4.423594 3.493132 2.173086 23 H 3.943545 5.406967 4.312801 3.946873 3.282540 11 12 13 14 15 11 C 0.000000 12 C 1.339522 0.000000 13 C 2.401146 1.514672 0.000000 14 C 2.872569 2.483791 1.554063 0.000000 15 C 2.483791 2.872569 2.538458 1.554610 0.000000 16 H 2.184569 3.342655 3.685147 3.499340 2.194667 17 H 1.086881 2.144554 3.437673 3.875551 3.324650 18 H 2.144554 1.086881 2.281569 3.324650 3.875551 19 H 3.342655 2.184569 1.094072 2.194667 3.499340 20 H 3.865372 3.433408 2.173086 1.094869 2.204040 21 H 2.762097 3.280146 3.282540 2.197902 1.094524 22 H 3.433409 3.865372 3.289634 2.204040 1.094869 23 H 3.280145 2.762097 2.172432 1.094524 2.197902 16 17 18 19 20 16 H 0.000000 17 H 2.510181 0.000000 18 H 4.300414 2.551506 0.000000 19 H 4.778572 4.300414 2.510181 0.000000 20 H 4.190688 4.902352 4.245895 2.512895 0.000000 21 H 2.500098 3.337899 4.135685 4.173367 2.931861 22 H 2.512895 4.245895 4.902352 4.190688 2.353680 23 H 4.173367 4.135685 3.337899 2.500098 1.759477 21 22 23 21 H 0.000000 22 H 1.759477 0.000000 23 H 2.336786 2.931861 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 -0.428305 0.777314 -0.825168 2 8 0 -1.685584 1.144931 -0.256327 3 6 0 -2.290313 0.000000 0.307748 4 6 0 -0.428304 -0.777312 -0.825170 5 1 0 -0.402362 1.185540 -1.840216 6 1 0 -2.169653 -0.000001 1.403874 7 1 0 -3.358834 -0.000001 0.059483 8 1 0 -0.402363 -1.185536 -1.840219 9 8 0 -1.685583 -1.144931 -0.256327 10 6 0 0.797443 1.295713 -0.028381 11 6 0 2.018644 0.669763 -0.669540 12 6 0 2.018645 -0.669760 -0.669542 13 6 0 0.797444 -1.295713 -0.028385 14 6 0 0.701536 -0.777307 1.433521 15 6 0 0.701535 0.777303 1.433523 16 1 0 0.821594 2.389286 -0.050950 17 1 0 2.823899 1.275756 -1.076539 18 1 0 2.823900 -1.275751 -1.076543 19 1 0 0.821596 -2.389286 -0.050957 20 1 0 -0.207557 -1.176843 1.894671 21 1 0 1.548363 1.168391 2.006163 22 1 0 -0.207558 1.176837 1.894674 23 1 0 1.548364 -1.168396 2.006159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115120 1.1809839 1.0821709 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15596 4.01867 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00001 0.00000 -0.00016 0.70223 -0.70257 2 2S 0.00011 0.00018 -0.00039 0.03511 -0.03656 3 2PX -0.00025 -0.00020 -0.00001 -0.00041 0.00030 4 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 5 2PZ 0.00011 0.00008 -0.00001 0.00042 -0.00051 6 3S -0.00169 -0.00124 0.00126 -0.01053 0.02626 7 3PX 0.00128 0.00066 -0.00074 -0.00038 0.00034 8 3PY -0.00024 -0.00038 -0.00050 -0.00064 -0.00514 9 3PZ -0.00052 -0.00014 0.00090 -0.00151 0.00480 10 4XX 0.00018 0.00012 0.00011 -0.00614 0.00587 11 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 12 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 13 4XY -0.00006 -0.00007 0.00003 -0.00006 -0.00001 14 4XZ -0.00007 -0.00005 -0.00014 -0.00009 0.00006 15 4YZ 0.00002 0.00004 -0.00001 -0.00011 -0.00003 16 2 O 1S 0.70547 0.69839 -0.00008 -0.00007 0.00019 17 2S 0.01823 0.01813 -0.00003 -0.00010 0.00066 18 2PX 0.00023 0.00023 0.00010 -0.00009 0.00006 19 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00002 20 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 21 3S 0.00954 0.00930 0.00133 0.00109 -0.00555 22 3PX 0.00033 0.00020 -0.00062 0.00055 -0.00151 23 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 24 3PZ -0.00006 -0.00009 0.00032 -0.00027 0.00005 25 4XX -0.00589 -0.00580 -0.00018 -0.00036 0.00054 26 4YY -0.00587 -0.00588 -0.00050 -0.00005 0.00049 27 4ZZ -0.00586 -0.00579 0.00000 -0.00017 0.00042 28 4XY -0.00001 0.00000 -0.00016 0.00008 -0.00010 29 4XZ 0.00001 0.00004 0.00017 0.00022 -0.00029 30 4YZ 0.00002 0.00002 0.00022 -0.00002 0.00009 31 3 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 32 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 33 2PX 0.00000 0.00018 0.00080 -0.00003 0.00000 34 2PY 0.00043 0.00000 0.00000 0.00000 0.00016 35 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 36 3S -0.00002 -0.00298 -0.01388 0.00267 0.00000 37 3PX 0.00000 -0.00054 -0.00080 0.00169 0.00000 38 3PY -0.00121 0.00001 0.00000 0.00000 0.00002 39 3PZ 0.00000 0.00067 -0.00020 -0.00042 0.00000 40 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 41 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 42 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 43 4XY 0.00012 0.00000 0.00000 0.00000 0.00001 44 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 45 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 46 4 C 1S -0.00001 0.00000 -0.00016 0.70220 0.70259 47 2S -0.00011 0.00018 -0.00039 0.03511 0.03656 48 2PX 0.00025 -0.00020 -0.00001 -0.00041 -0.00030 49 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 50 2PZ -0.00011 0.00008 -0.00001 0.00042 0.00051 51 3S 0.00168 -0.00126 0.00126 -0.01053 -0.02626 52 3PX -0.00128 0.00067 -0.00074 -0.00038 -0.00034 53 3PY -0.00024 0.00038 0.00050 0.00064 -0.00514 54 3PZ 0.00052 -0.00015 0.00090 -0.00151 -0.00480 55 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 56 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00582 57 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 58 4XY -0.00006 0.00007 -0.00003 0.00006 -0.00001 59 4XZ 0.00006 -0.00006 -0.00014 -0.00009 -0.00006 60 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 61 5 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 62 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 63 6 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 64 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 65 7 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 66 2S 0.00000 0.00012 0.00230 0.00035 0.00000 67 8 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 68 2S 0.00002 0.00009 0.00025 0.00147 0.00095 69 9 O 1S -0.69839 0.70548 -0.00008 -0.00007 -0.00019 70 2S -0.01805 0.01831 -0.00003 -0.00010 -0.00066 71 2PX -0.00023 0.00023 0.00010 -0.00009 -0.00006 72 2PY -0.00059 0.00057 -0.00002 0.00001 -0.00002 73 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 74 3S -0.00945 0.00939 0.00133 0.00109 0.00555 75 3PX -0.00033 0.00020 -0.00062 0.00055 0.00151 76 3PY -0.00022 0.00038 -0.00027 -0.00042 0.00060 77 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 78 4XX 0.00583 -0.00586 -0.00018 -0.00036 -0.00054 79 4YY 0.00581 -0.00594 -0.00050 -0.00005 -0.00049 80 4ZZ 0.00581 -0.00585 0.00000 -0.00017 -0.00042 81 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 82 4XZ -0.00001 0.00004 0.00017 0.00022 0.00029 83 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 84 10 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 85 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 86 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 87 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 88 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 89 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 90 3PX 0.00015 0.00026 0.00031 -0.00184 0.00257 91 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 92 3PZ 0.00003 -0.00026 -0.00064 -0.00045 0.00021 93 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 94 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 95 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 96 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 97 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00006 98 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 99 11 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 100 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 101 2PX -0.00003 -0.00002 0.00002 0.00007 -0.00009 102 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 103 2PZ 0.00001 0.00000 0.00002 -0.00002 0.00011 104 3S -0.00102 -0.00045 0.00015 0.00059 0.00006 105 3PX 0.00059 0.00025 -0.00033 -0.00023 0.00018 106 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 107 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 108 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 109 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 110 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 111 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 112 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 113 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 114 12 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 115 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 116 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 117 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 118 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 119 3S 0.00101 -0.00046 0.00015 0.00059 -0.00006 120 3PX -0.00059 0.00026 -0.00033 -0.00023 -0.00018 121 3PY 0.00029 0.00006 0.00029 -0.00011 -0.00053 122 3PZ 0.00019 -0.00004 0.00014 0.00008 0.00009 123 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 124 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 125 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 126 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 127 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 128 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 129 13 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 130 2S -0.00001 0.00004 0.00020 -0.00023 -0.00056 131 2PX 0.00003 -0.00005 0.00000 0.00008 -0.00023 132 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 133 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 134 3S -0.00048 0.00012 -0.00126 0.00329 0.00682 135 3PX -0.00015 0.00026 0.00031 -0.00184 -0.00257 136 3PY -0.00019 0.00002 -0.00080 0.00067 0.00225 137 3PZ -0.00003 -0.00026 -0.00064 -0.00045 -0.00021 138 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 139 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 140 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 141 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 142 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 143 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 144 14 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 145 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 146 2PX 0.00005 -0.00001 0.00010 0.00012 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3PZ 0.23823 138 4XX -0.00487 139 4YY 0.01098 140 4ZZ -0.00444 141 4XY 0.00600 142 4XZ 0.01053 143 4YZ 0.00589 144 14 C 1S 1.99223 145 2S 0.68035 146 2PX 0.72683 147 2PY 0.68418 148 2PZ 0.68604 149 3S 0.59557 150 3PX 0.33935 151 3PY 0.27163 152 3PZ 0.27918 153 4XX 0.00595 154 4YY -0.00232 155 4ZZ -0.00199 156 4XY 0.00707 157 4XZ 0.00963 158 4YZ 0.00715 159 15 C 1S 1.99223 160 2S 0.68035 161 2PX 0.72682 162 2PY 0.68418 163 2PZ 0.68604 164 3S 0.59557 165 3PX 0.33935 166 3PY 0.27163 167 3PZ 0.27918 168 4XX 0.00595 169 4YY -0.00232 170 4ZZ -0.00199 171 4XY 0.00707 172 4XZ 0.00963 173 4YZ 0.00715 174 16 H 1S 0.53498 175 2S 0.33522 176 17 H 1S 0.53036 177 2S 0.33891 178 18 H 1S 0.53036 179 2S 0.33891 180 19 H 1S 0.53498 181 2S 0.33522 182 20 H 1S 0.53027 183 2S 0.31902 184 21 H 1S 0.53167 185 2S 0.32674 186 22 H 1S 0.53027 187 2S 0.31902 188 23 H 1S 0.53167 189 2S 0.32674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895962 0.227048 -0.057770 0.330847 0.375349 0.002013 2 O 0.227048 8.257476 0.264208 -0.032038 -0.042461 -0.053405 3 C -0.057770 0.264208 4.641958 -0.057770 0.005694 0.352790 4 C 0.330847 -0.032038 -0.057770 4.895962 -0.036498 0.002013 5 H 0.375349 -0.042461 0.005694 -0.036498 0.615010 -0.000608 6 H 0.002013 -0.053405 0.352790 0.002013 -0.000608 0.701778 7 H 0.002830 -0.033601 0.373222 0.002830 0.000248 -0.073482 8 H -0.036498 0.002697 0.005694 0.375349 -0.006017 -0.000608 9 O -0.032037 -0.048508 0.264208 0.227048 0.002697 -0.053405 10 C 0.347116 -0.045176 0.001076 -0.048201 -0.063394 0.002675 11 C -0.033693 0.002474 -0.000127 -0.017402 0.002431 -0.000110 12 C -0.017402 0.000846 -0.000127 -0.033692 0.001584 -0.000110 13 C -0.048201 -0.001098 0.001076 0.347116 0.003266 0.002675 14 C -0.024581 0.000883 0.000602 -0.025786 0.000110 -0.001133 15 C -0.025786 -0.001634 0.000602 -0.024581 0.006121 -0.001133 16 H -0.036973 0.000839 -0.000360 0.005517 -0.004994 0.000073 17 H 0.002220 -0.000051 0.000001 0.000008 0.000333 0.000000 18 H 0.000008 0.000003 0.000001 0.002220 0.000010 0.000000 19 H 0.005517 -0.000074 -0.000360 -0.036973 -0.000168 0.000073 20 H 0.002526 -0.000389 -0.000480 -0.009894 -0.000040 0.000190 21 H 0.004510 0.000158 0.000015 0.000201 -0.000159 0.000022 22 H -0.009894 0.009463 -0.000480 0.002526 0.000255 0.000190 23 H 0.000201 -0.000019 0.000015 0.004510 0.000008 0.000022 7 8 9 10 11 12 1 C 0.002830 -0.036498 -0.032037 0.347116 -0.033693 -0.017402 2 O -0.033601 0.002697 -0.048508 -0.045176 0.002474 0.000846 3 C 0.373222 0.005694 0.264208 0.001076 -0.000127 -0.000127 4 C 0.002830 0.375349 0.227048 -0.048201 -0.017402 -0.033692 5 H 0.000248 -0.006017 0.002697 -0.063394 0.002431 0.001584 6 H -0.073482 -0.000608 -0.053405 0.002675 -0.000110 -0.000110 7 H 0.617890 0.000248 -0.033600 -0.000426 0.000015 0.000015 8 H 0.000248 0.615010 -0.042461 0.003266 0.001584 0.002431 9 O -0.033600 -0.042461 8.257476 -0.001098 0.000846 0.002474 10 C -0.000426 0.003266 -0.001098 5.070548 0.345816 -0.051475 11 C 0.000015 0.001584 0.000846 0.345816 4.978397 0.654522 12 C 0.000015 0.002431 0.002474 -0.051475 0.654522 4.978397 13 C -0.000426 -0.063394 -0.045176 0.009581 -0.051475 0.345816 14 C 0.000148 0.006121 -0.001634 -0.039856 -0.033367 -0.025714 15 C 0.000148 0.000110 0.000883 0.345633 -0.025714 -0.033367 16 H -0.000002 -0.000168 -0.000074 0.370090 -0.035311 0.006776 17 H 0.000000 0.000010 0.000003 -0.041981 0.366283 -0.047069 18 H 0.000000 0.000333 -0.000051 0.005506 -0.047069 0.366283 19 H -0.000002 -0.004994 0.000839 -0.000011 0.006776 -0.035311 20 H 0.000119 0.000255 0.009463 0.001503 0.000880 0.005132 21 H -0.000002 0.000008 -0.000019 -0.030500 -0.004798 0.002125 22 H 0.000119 -0.000040 -0.000389 -0.033509 0.005132 0.000880 23 H -0.000002 -0.000159 0.000158 0.001613 0.002125 -0.004798 13 14 15 16 17 18 1 C -0.048201 -0.024581 -0.025786 -0.036973 0.002220 0.000008 2 O -0.001098 0.000883 -0.001634 0.000839 -0.000051 0.000003 3 C 0.001076 0.000602 0.000602 -0.000360 0.000001 0.000001 4 C 0.347116 -0.025786 -0.024581 0.005517 0.000008 0.002220 5 H 0.003266 0.000110 0.006121 -0.004994 0.000333 0.000010 6 H 0.002675 -0.001133 -0.001133 0.000073 0.000000 0.000000 7 H -0.000426 0.000148 0.000148 -0.000002 0.000000 0.000000 8 H -0.063394 0.006121 0.000110 -0.000168 0.000010 0.000333 9 O -0.045176 -0.001634 0.000883 -0.000074 0.000003 -0.000051 10 C 0.009581 -0.039856 0.345633 0.370090 -0.041981 0.005506 11 C -0.051475 -0.033367 -0.025714 -0.035311 0.366283 -0.047069 12 C 0.345816 -0.025714 -0.033367 0.006776 -0.047069 0.366283 13 C 5.070548 0.345633 -0.039856 -0.000011 0.005506 -0.041981 14 C 0.345633 5.086298 0.357692 0.005162 -0.000176 0.003483 15 C -0.039856 0.357692 5.086298 -0.040577 0.003483 -0.000176 16 H -0.000011 0.005162 -0.040577 0.610101 -0.005881 -0.000131 17 H 0.005506 -0.000176 0.003483 -0.005881 0.592960 -0.006582 18 H -0.041981 0.003483 -0.000176 -0.000131 -0.006582 0.592960 19 H 0.370090 -0.040577 0.005162 0.000000 -0.000131 -0.005881 20 H -0.033509 0.362107 -0.032808 -0.000134 0.000019 -0.000181 21 H 0.001613 -0.030335 0.368588 -0.002393 0.000493 -0.000003 22 H 0.001503 -0.032808 0.362107 -0.001200 -0.000181 0.000019 23 H -0.030500 0.368588 -0.030335 -0.000145 -0.000003 0.000493 19 20 21 22 23 1 C 0.005517 0.002526 0.004510 -0.009894 0.000201 2 O -0.000074 -0.000389 0.000158 0.009463 -0.000019 3 C -0.000360 -0.000480 0.000015 -0.000480 0.000015 4 C -0.036973 -0.009894 0.000201 0.002526 0.004510 5 H -0.000168 -0.000040 -0.000159 0.000255 0.000008 6 H 0.000073 0.000190 0.000022 0.000190 0.000022 7 H -0.000002 0.000119 -0.000002 0.000119 -0.000002 8 H -0.004994 0.000255 0.000008 -0.000040 -0.000159 9 O 0.000839 0.009463 -0.000019 -0.000389 0.000158 10 C -0.000011 0.001503 -0.030500 -0.033509 0.001613 11 C 0.006776 0.000880 -0.004798 0.005132 0.002125 12 C -0.035311 0.005132 0.002125 0.000880 -0.004798 13 C 0.370090 -0.033509 0.001613 0.001503 -0.030500 14 C -0.040577 0.362107 -0.030335 -0.032808 0.368588 15 C 0.005162 -0.032808 0.368588 0.362107 -0.030335 16 H 0.000000 -0.000134 -0.002393 -0.001200 -0.000145 17 H -0.000131 0.000019 0.000493 -0.000181 -0.000003 18 H -0.005881 -0.000181 -0.000003 0.000019 0.000493 19 H 0.610101 -0.001200 -0.000145 -0.000134 -0.002393 20 H -0.001200 0.587262 0.004162 -0.009996 -0.035696 21 H -0.000145 0.004162 0.591211 -0.035696 -0.010652 22 H -0.000134 -0.009996 -0.035696 0.587262 0.004162 23 H -0.002393 -0.035696 -0.010652 0.004162 0.591211 Mulliken charges: 1 1 C 0.126689 2 O -0.507641 3 C 0.206316 4 C 0.126689 5 H 0.141225 6 H 0.119482 7 H 0.143710 8 H 0.141225 9 O -0.507641 10 C -0.148797 11 C -0.118215 12 C -0.118215 13 C -0.148797 14 C -0.280859 15 C -0.280859 16 H 0.129801 17 H 0.130735 18 H 0.130735 19 H 0.129801 20 H 0.150712 21 H 0.141595 22 H 0.150712 23 H 0.141595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267914 2 O -0.507641 3 C 0.469508 4 C 0.267914 9 O -0.507641 10 C -0.018996 11 C 0.012520 12 C 0.012520 13 C -0.018996 14 C 0.011448 15 C 0.011448 Electronic spatial extent (au): = 1323.8377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4597 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4212 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0231 YYY= 0.0000 ZZZ= -2.8511 XYY= 8.7966 XXY= 0.0000 XXZ= 1.5948 XZZ= -5.9707 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7001 YYYY= -446.1379 ZZZZ= -383.2119 XXXY= 0.0000 XXXZ= -18.3463 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7472 ZZZY= 0.0000 XXYY= -234.1633 XXZZ= -209.6013 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= -4.0966 ZZXY= 0.0000 N-N= 6.768648701431D+02 E-N=-2.518921960187D+03 KE= 4.960157346281D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237800 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182388 15.889138 12 O -1.082178 2.272903 13 O -0.991856 2.736009 14 O -0.862673 1.369833 15 O -0.752367 1.586288 16 O -0.749561 1.504885 17 O -0.741182 1.507959 18 O -0.641570 1.710406 19 O -0.618470 1.581060 20 O -0.592237 1.505136 21 O -0.587799 1.480911 22 O -0.527941 1.019403 23 O -0.509545 1.090733 24 O -0.497701 1.537376 25 O -0.485261 1.473044 26 O -0.448348 1.147924 27 O -0.437963 1.530528 28 O -0.433314 1.390942 29 O -0.405296 1.380802 30 O -0.405044 1.341055 31 O -0.394953 1.177182 32 O -0.386049 1.201118 33 O -0.376009 1.489381 34 O -0.351925 1.595998 35 O -0.335969 2.232310 36 O -0.323677 1.652733 37 O -0.307107 1.458558 38 O -0.299961 1.564028 39 O -0.262196 2.081979 40 O -0.261261 1.597127 41 O -0.237735 1.751475 42 V 0.012001 1.420131 43 V 0.081308 0.928631 44 V 0.101525 1.057245 45 V 0.109084 0.991362 46 V 0.130885 1.874999 47 V 0.135916 1.155913 48 V 0.140622 1.546451 49 V 0.144995 1.066035 50 V 0.154699 1.194912 51 V 0.171914 1.351363 52 V 0.173280 1.563161 53 V 0.176102 1.276554 54 V 0.202035 1.723151 55 V 0.205304 1.205817 56 V 0.210667 1.601288 57 V 0.220242 1.666717 58 V 0.223651 1.690867 59 V 0.227627 1.186319 60 V 0.239906 1.564303 61 V 0.246743 1.897559 62 V 0.255221 1.660890 63 V 0.280589 1.671455 64 V 0.317096 2.495816 65 V 0.345307 1.893878 66 V 0.398420 2.188076 67 V 0.422390 2.115042 68 V 0.487671 1.683438 69 V 0.500291 1.874967 70 V 0.516241 1.797112 71 V 0.538632 1.935793 72 V 0.552038 2.649891 73 V 0.555047 2.022789 74 V 0.564200 2.301587 75 V 0.595792 2.315342 76 V 0.595977 2.435882 77 V 0.611270 2.342561 78 V 0.622505 2.207566 79 V 0.635244 2.521468 80 V 0.640669 2.283225 81 V 0.667165 2.358611 82 V 0.675206 2.460652 83 V 0.678649 2.701693 84 V 0.710876 2.371459 85 V 0.711421 2.257600 86 V 0.768237 2.206825 87 V 0.784682 2.153930 88 V 0.807885 2.693041 89 V 0.810953 2.249224 90 V 0.825026 2.395187 91 V 0.831578 2.609372 92 V 0.845348 2.784480 93 V 0.848274 2.792934 94 V 0.852546 2.492538 95 V 0.864612 2.688589 96 V 0.867537 2.607173 97 V 0.880279 2.586381 98 V 0.898999 2.533279 99 V 0.916035 2.689559 100 V 0.920731 2.403186 101 V 0.933706 2.518175 102 V 0.940889 2.862105 103 V 0.948589 2.797676 104 V 0.963654 2.540178 105 V 1.026819 2.599985 106 V 1.032058 2.802278 107 V 1.087934 2.312707 108 V 1.106551 2.872535 109 V 1.112241 3.112485 110 V 1.160048 2.386152 111 V 1.174791 2.557201 112 V 1.198246 2.562498 113 V 1.213516 2.288461 114 V 1.256044 2.482524 115 V 1.304691 2.609020 116 V 1.330205 2.550718 117 V 1.373054 2.938946 118 V 1.392207 2.868377 119 V 1.485239 2.626408 120 V 1.488909 2.678650 121 V 1.532443 2.725634 122 V 1.583313 2.743489 123 V 1.608995 2.758680 124 V 1.626638 2.900399 125 V 1.638738 2.834856 126 V 1.671436 2.897487 127 V 1.699201 2.985528 128 V 1.712287 3.009320 129 V 1.743284 2.988660 130 V 1.766138 3.038822 131 V 1.771460 3.106070 132 V 1.781176 3.047476 133 V 1.835456 3.347802 134 V 1.837235 3.057169 135 V 1.871272 3.326262 136 V 1.905989 3.274544 137 V 1.925466 3.387354 138 V 1.932741 3.290486 139 V 1.997072 3.525007 140 V 2.011353 3.877137 141 V 2.014799 3.693327 142 V 2.021782 3.390629 143 V 2.051476 3.637623 144 V 2.056796 3.502465 145 V 2.072630 3.515846 146 V 2.096435 3.527799 147 V 2.124974 3.542154 148 V 2.129598 3.629524 149 V 2.187377 3.452641 150 V 2.210558 3.741692 151 V 2.216164 3.874035 152 V 2.244081 3.805969 153 V 2.263052 3.674945 154 V 2.310619 3.759560 155 V 2.366546 3.767899 156 V 2.373209 3.814504 157 V 2.391227 3.785346 158 V 2.412334 3.733812 159 V 2.441145 4.009335 160 V 2.463029 3.895634 161 V 2.468380 3.929060 162 V 2.488339 3.944728 163 V 2.544564 3.988161 164 V 2.572866 4.036111 165 V 2.623856 4.313204 166 V 2.669987 4.162915 167 V 2.676457 4.200248 168 V 2.695471 4.183637 169 V 2.706654 4.236214 170 V 2.726969 4.238459 171 V 2.777134 4.474576 172 V 2.821745 4.340482 173 V 2.825683 4.374270 174 V 2.868957 4.647956 175 V 2.898675 4.626142 176 V 2.926770 4.663685 177 V 2.990723 4.591565 178 V 3.155956 5.126540 179 V 4.018667 10.853955 180 V 4.174555 10.154311 181 V 4.213953 10.609872 182 V 4.268068 10.215057 183 V 4.274131 10.388646 184 V 4.414555 10.638118 185 V 4.428030 10.558970 186 V 4.560058 10.554811 187 V 4.564672 10.637063 188 V 4.712798 11.132470 189 V 5.031563 12.107938 Total kinetic energy from orbitals= 4.960157346281D+02 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RB3LYP|6-31G(d)|C9H12O2|NA2615|16- Dec-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.4328 961657,0.7773222547,-0.8240828722|O,-1.6908447108,1.1449317428,-0.2567 179349|C,-2.2962354621,-0.0000057497,0.3066335418|C,-0.432894272,-0.77 73043626,-0.8241003905|H,-0.4057592551,1.1855585667,-1.8390952681|H,-2 .1768659801,-0.0000170797,1.4029008271|H,-3.3644641427,-0.0000046499,0 .0571114052|H,-0.4057579337,-1.1855176073,-1.8391220923|O,-1.690840989 ,-1.1449298529,-0.2567414379|C,0.7919122594,1.2957146471,-0.0258488366 |C,2.0138678167,0.66977177,-0.6655760676|C,2.0138697089,-0.6697504682, -0.6655918124|C,0.7919160243,-1.2957118349,-0.0258791413|C,0.694286980 9,-0.7773208788,1.4359185865|C,0.6942846298,0.7772893149,1.4359366921| H,0.8160888453,2.3892874784,-0.0483777558|H,2.8196007216,1.2757695873, -1.0716209264|H,2.8196043865,-1.2757364554,-1.0716508048|H,0.816095831 ,-2.3892840643,-0.0484334452|H,-0.2153473094,-1.1768625847,1.8959941|H ,1.5404376012,1.1683719416,2.0095761743|H,-0.2153508242,1.1768175713,1 .8960216608|H,1.5404412394,-1.1684142864,2.0095487982||Version=EM64W-G 09RevD.01|State=1-A|HF=-500.58488|RMSD=8.135e-009|RMSF=5.775e-005|Dipo le=0.5490396,0.0000005,0.0427281|Quadrupole=0.3170751,-1.3378743,1.020 7992,0.0000211,-1.6734884,-0.0000244|PG=C01 [X(C9H12O2)]||@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 19 minutes 49.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 17:24:27 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_EXO_PROUDCT_B3YLM_NEW.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4328961657,0.7773222547,-0.8240828722 O,0,-1.6908447108,1.1449317428,-0.2567179349 C,0,-2.2962354621,-0.0000057497,0.3066335418 C,0,-0.432894272,-0.7773043626,-0.8241003905 H,0,-0.4057592551,1.1855585667,-1.8390952681 H,0,-2.1768659801,-0.0000170797,1.4029008271 H,0,-3.3644641427,-0.0000046499,0.0571114052 H,0,-0.4057579337,-1.1855176073,-1.8391220923 O,0,-1.690840989,-1.1449298529,-0.2567414379 C,0,0.7919122594,1.2957146471,-0.0258488366 C,0,2.0138678167,0.66977177,-0.6655760676 C,0,2.0138697089,-0.6697504682,-0.6655918124 C,0,0.7919160243,-1.2957118349,-0.0258791413 C,0,0.6942869809,-0.7773208788,1.4359185865 C,0,0.6942846298,0.7772893149,1.4359366921 H,0,0.8160888453,2.3892874784,-0.0483777558 H,0,2.8196007216,1.2757695873,-1.0716209264 H,0,2.8196043865,-1.2757364554,-1.0716508048 H,0,0.816095831,-2.3892840643,-0.0484334452 H,0,-0.2153473094,-1.1768625847,1.8959941 H,0,1.5404376012,1.1683719416,2.0095761743 H,0,-0.2153508242,1.1768175713,1.8960216608 H,0,1.5404412394,-1.1684142864,2.0095487982 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4281 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5546 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4124 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.1027 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4124 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4281 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5147 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5541 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3395 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5147 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0869 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5541 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.0941 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5546 calculate D2E/DX2 analytically ! ! R22 R(14,20) 1.0949 calculate D2E/DX2 analytically ! ! R23 R(14,23) 1.0945 calculate D2E/DX2 analytically ! ! R24 R(15,21) 1.0945 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.0949 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 104.9168 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.1154 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 113.8949 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.9022 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 109.5241 calculate D2E/DX2 analytically ! ! A6 A(5,1,10) 109.4537 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.1088 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 110.4958 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 109.067 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 108.3198 calculate D2E/DX2 analytically ! ! A11 A(6,3,7) 109.362 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 110.4958 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.067 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 111.9022 calculate D2E/DX2 analytically ! ! A15 A(1,4,9) 104.9168 calculate D2E/DX2 analytically ! ! A16 A(1,4,13) 109.5241 calculate D2E/DX2 analytically ! ! A17 A(8,4,9) 107.1154 calculate D2E/DX2 analytically ! ! A18 A(8,4,13) 109.4537 calculate D2E/DX2 analytically ! ! A19 A(9,4,13) 113.8949 calculate D2E/DX2 analytically ! ! A20 A(3,9,4) 109.1088 calculate D2E/DX2 analytically ! ! A21 A(1,10,11) 106.3535 calculate D2E/DX2 analytically ! ! A22 A(1,10,15) 108.8421 calculate D2E/DX2 analytically ! ! A23 A(1,10,16) 109.9316 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 108.0651 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 112.7394 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 110.7443 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 114.4097 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 121.6976 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 123.8866 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 114.4097 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 123.8866 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 121.6976 calculate D2E/DX2 analytically ! ! A33 A(4,13,12) 106.3535 calculate D2E/DX2 analytically ! ! A34 A(4,13,14) 108.8421 calculate D2E/DX2 analytically ! ! A35 A(4,13,19) 109.9316 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 108.0651 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 112.7394 calculate D2E/DX2 analytically ! ! A38 A(14,13,19) 110.7443 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 109.4864 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 109.0097 calculate D2E/DX2 analytically ! ! A41 A(13,14,23) 108.9788 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 111.4024 calculate D2E/DX2 analytically ! ! A43 A(15,14,23) 110.9353 calculate D2E/DX2 analytically ! ! A44 A(20,14,23) 106.9577 calculate D2E/DX2 analytically ! ! A45 A(10,15,14) 109.4864 calculate D2E/DX2 analytically ! ! A46 A(10,15,21) 108.9788 calculate D2E/DX2 analytically ! ! A47 A(10,15,22) 109.0097 calculate D2E/DX2 analytically ! ! A48 A(14,15,21) 110.9353 calculate D2E/DX2 analytically ! ! A49 A(14,15,22) 111.4024 calculate D2E/DX2 analytically ! ! A50 A(21,15,22) 106.9576 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 11.438 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 130.5129 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -108.3177 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) 115.8078 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,13) -122.6307 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -115.808 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,13) 121.5614 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,8) -121.5615 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,9) 122.6306 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) 172.9923 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,15) 56.7861 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,16) -64.6699 calculate D2E/DX2 analytically ! ! D16 D(4,1,10,11) 55.8745 calculate D2E/DX2 analytically ! ! D17 D(4,1,10,15) -60.3317 calculate D2E/DX2 analytically ! ! D18 D(4,1,10,16) 178.2123 calculate D2E/DX2 analytically ! ! D19 D(5,1,10,11) -67.1493 calculate D2E/DX2 analytically ! ! D20 D(5,1,10,15) 176.6444 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,16) 55.1885 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,6) 102.0633 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -137.6925 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,9) -19.103 calculate D2E/DX2 analytically ! ! D25 D(2,3,9,4) 19.103 calculate D2E/DX2 analytically ! ! D26 D(6,3,9,4) -102.0634 calculate D2E/DX2 analytically ! ! D27 D(7,3,9,4) 137.6924 calculate D2E/DX2 analytically ! ! D28 D(1,4,9,3) -11.4378 calculate D2E/DX2 analytically ! ! D29 D(8,4,9,3) -130.5127 calculate D2E/DX2 analytically ! ! D30 D(13,4,9,3) 108.3179 calculate D2E/DX2 analytically ! ! D31 D(1,4,13,12) -55.8745 calculate D2E/DX2 analytically ! ! D32 D(1,4,13,14) 60.3318 calculate D2E/DX2 analytically ! ! D33 D(1,4,13,19) -178.2123 calculate D2E/DX2 analytically ! ! D34 D(8,4,13,12) 67.1494 calculate D2E/DX2 analytically ! ! D35 D(8,4,13,14) -176.6444 calculate D2E/DX2 analytically ! ! D36 D(8,4,13,19) -55.1884 calculate D2E/DX2 analytically ! ! D37 D(9,4,13,12) -172.9922 calculate D2E/DX2 analytically ! ! D38 D(9,4,13,14) -56.786 calculate D2E/DX2 analytically ! ! D39 D(9,4,13,19) 64.67 calculate D2E/DX2 analytically ! ! D40 D(1,10,11,12) -58.959 calculate D2E/DX2 analytically ! ! D41 D(1,10,11,17) 121.9065 calculate D2E/DX2 analytically ! ! D42 D(15,10,11,12) 57.768 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,17) -121.3665 calculate D2E/DX2 analytically ! ! D44 D(16,10,11,12) -179.5028 calculate D2E/DX2 analytically ! ! D45 D(16,10,11,17) 1.3627 calculate D2E/DX2 analytically ! ! D46 D(1,10,15,14) 60.3083 calculate D2E/DX2 analytically ! ! D47 D(1,10,15,21) -178.1912 calculate D2E/DX2 analytically ! ! D48 D(1,10,15,22) -61.7867 calculate D2E/DX2 analytically ! ! D49 D(11,10,15,14) -54.7941 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,21) 66.7064 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,22) -176.8891 calculate D2E/DX2 analytically ! ! D52 D(16,10,15,14) -178.7331 calculate D2E/DX2 analytically ! ! D53 D(16,10,15,21) -57.2326 calculate D2E/DX2 analytically ! ! D54 D(16,10,15,22) 59.172 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,18) -179.1129 calculate D2E/DX2 analytically ! ! D57 D(17,11,12,13) 179.1129 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,18) 0.0 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,4) 58.959 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,14) -57.768 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,19) 179.5028 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,4) -121.9065 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,14) 121.3665 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,19) -1.3627 calculate D2E/DX2 analytically ! ! D65 D(4,13,14,15) -60.3083 calculate D2E/DX2 analytically ! ! D66 D(4,13,14,20) 61.7867 calculate D2E/DX2 analytically ! ! D67 D(4,13,14,23) 178.1912 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,15) 54.7941 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,20) 176.8891 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,23) -66.7064 calculate D2E/DX2 analytically ! ! D71 D(19,13,14,15) 178.7331 calculate D2E/DX2 analytically ! ! D72 D(19,13,14,20) -59.172 calculate D2E/DX2 analytically ! ! D73 D(19,13,14,23) 57.2326 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,10) 0.0 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,21) -120.3137 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,22) 120.6506 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,10) -120.6506 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,21) 119.0358 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,22) 0.0 calculate D2E/DX2 analytically ! ! D80 D(23,14,15,10) 120.3137 calculate D2E/DX2 analytically ! ! D81 D(23,14,15,21) 0.0 calculate D2E/DX2 analytically ! ! D82 D(23,14,15,22) -119.0358 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432896 0.777322 -0.824083 2 8 0 -1.690845 1.144932 -0.256718 3 6 0 -2.296235 -0.000006 0.306634 4 6 0 -0.432894 -0.777304 -0.824100 5 1 0 -0.405759 1.185559 -1.839095 6 1 0 -2.176866 -0.000017 1.402901 7 1 0 -3.364464 -0.000005 0.057111 8 1 0 -0.405758 -1.185518 -1.839122 9 8 0 -1.690841 -1.144930 -0.256741 10 6 0 0.791912 1.295715 -0.025849 11 6 0 2.013868 0.669772 -0.665576 12 6 0 2.013870 -0.669750 -0.665592 13 6 0 0.791916 -1.295712 -0.025879 14 6 0 0.694287 -0.777321 1.435919 15 6 0 0.694285 0.777289 1.435937 16 1 0 0.816089 2.389287 -0.048378 17 1 0 2.819601 1.275770 -1.071621 18 1 0 2.819604 -1.275736 -1.071651 19 1 0 0.816096 -2.389284 -0.048433 20 1 0 -0.215347 -1.176863 1.895994 21 1 0 1.540438 1.168372 2.009576 22 1 0 -0.215351 1.176818 1.896022 23 1 0 1.540441 -1.168414 2.009549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428102 0.000000 3 C 2.314042 1.412354 0.000000 4 C 1.554627 2.366295 2.314043 0.000000 5 H 1.094369 2.038875 3.095741 2.209928 0.000000 6 H 2.933452 2.073996 1.102747 2.933453 3.879813 7 H 3.158296 2.051919 1.096984 3.158296 3.708786 8 H 2.209928 3.096198 3.095741 1.094369 2.371076 9 O 2.366296 2.289862 1.412354 1.428102 3.096200 10 C 1.551149 2.498023 3.365426 2.536684 2.175871 11 C 2.454250 3.757371 4.468868 2.847069 2.738207 12 C 2.847069 4.145499 4.468869 2.454251 3.267091 13 C 2.536684 3.489144 3.365427 1.551149 3.298315 14 C 2.965647 3.499847 3.289791 2.525514 3.973501 15 C 2.525515 2.947725 3.289791 2.965647 3.478881 16 H 2.181769 2.806518 3.939710 3.491276 2.479626 17 H 3.299767 4.585336 5.449676 3.854232 3.316640 18 H 3.854231 5.183426 5.449676 3.299767 4.129154 19 H 3.491276 4.338066 3.939712 2.181769 4.180777 20 H 3.356335 3.493135 2.870741 2.757877 4.423594 21 H 3.475139 3.946875 4.357199 3.963511 4.312801 22 H 2.757878 2.610055 2.870740 3.356335 3.739977 23 H 3.963511 4.574794 4.357199 3.475139 4.913344 6 7 8 9 10 6 H 0.000000 7 H 1.794864 0.000000 8 H 3.879813 3.708785 0.000000 9 O 2.073996 2.051919 2.038876 0.000000 10 C 3.540324 4.354450 3.298316 3.489143 0.000000 11 C 4.721172 5.467845 3.267093 4.145498 1.514672 12 C 4.721173 5.467846 2.738209 3.757371 2.401146 13 C 3.540325 4.354451 2.175871 2.498022 2.591426 14 C 2.974695 4.356465 3.478881 2.947723 2.538458 15 C 2.974694 4.356465 3.973502 3.499844 1.554063 16 H 4.095457 4.816313 4.180778 4.338065 1.094072 17 H 5.719753 6.414382 4.129156 5.183425 2.281569 18 H 5.719754 6.414382 3.316642 4.585336 3.437673 19 H 4.095459 4.816314 2.479626 2.806518 3.685147 20 H 2.340013 3.831895 3.739976 2.610052 3.289634 21 H 3.943543 5.406966 4.913344 4.574792 2.172432 22 H 2.340011 3.831895 4.423594 3.493132 2.173086 23 H 3.943545 5.406967 4.312801 3.946873 3.282540 11 12 13 14 15 11 C 0.000000 12 C 1.339522 0.000000 13 C 2.401146 1.514672 0.000000 14 C 2.872569 2.483791 1.554063 0.000000 15 C 2.483791 2.872569 2.538458 1.554610 0.000000 16 H 2.184569 3.342655 3.685147 3.499340 2.194667 17 H 1.086881 2.144554 3.437673 3.875551 3.324650 18 H 2.144554 1.086881 2.281569 3.324650 3.875551 19 H 3.342655 2.184569 1.094072 2.194667 3.499340 20 H 3.865372 3.433408 2.173086 1.094869 2.204040 21 H 2.762097 3.280146 3.282540 2.197902 1.094524 22 H 3.433409 3.865372 3.289634 2.204040 1.094869 23 H 3.280145 2.762097 2.172432 1.094524 2.197902 16 17 18 19 20 16 H 0.000000 17 H 2.510181 0.000000 18 H 4.300414 2.551506 0.000000 19 H 4.778572 4.300414 2.510181 0.000000 20 H 4.190688 4.902352 4.245895 2.512895 0.000000 21 H 2.500098 3.337899 4.135685 4.173367 2.931861 22 H 2.512895 4.245895 4.902352 4.190688 2.353680 23 H 4.173367 4.135685 3.337899 2.500098 1.759477 21 22 23 21 H 0.000000 22 H 1.759477 0.000000 23 H 2.336786 2.931861 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 -0.428305 0.777314 -0.825168 2 8 0 -1.685584 1.144931 -0.256327 3 6 0 -2.290313 0.000000 0.307748 4 6 0 -0.428304 -0.777312 -0.825170 5 1 0 -0.402362 1.185540 -1.840216 6 1 0 -2.169653 -0.000001 1.403874 7 1 0 -3.358834 -0.000001 0.059483 8 1 0 -0.402363 -1.185536 -1.840219 9 8 0 -1.685583 -1.144931 -0.256327 10 6 0 0.797443 1.295713 -0.028381 11 6 0 2.018644 0.669763 -0.669540 12 6 0 2.018645 -0.669760 -0.669542 13 6 0 0.797444 -1.295713 -0.028385 14 6 0 0.701536 -0.777307 1.433521 15 6 0 0.701535 0.777303 1.433523 16 1 0 0.821594 2.389286 -0.050950 17 1 0 2.823899 1.275756 -1.076539 18 1 0 2.823900 -1.275751 -1.076543 19 1 0 0.821596 -2.389286 -0.050957 20 1 0 -0.207557 -1.176843 1.894671 21 1 0 1.548363 1.168391 2.006163 22 1 0 -0.207558 1.176837 1.894674 23 1 0 1.548364 -1.168396 2.006159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115120 1.1809839 1.0821709 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.809378330157 1.468910907828 -1.559342004391 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 -0.809378330157 1.468910907828 -1.559342004391 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 -0.809378330157 1.468910907828 -1.559342004391 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.809378330157 1.468910907828 -1.559342004391 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -3.185292480441 2.163605605792 -0.484388029425 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 O2 Shell 6 SP 3 bf 17 - 20 -3.185292480441 2.163605605792 -0.484388029425 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 O2 Shell 7 SP 1 bf 21 - 24 -3.185292480441 2.163605605792 -0.484388029425 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -3.185292480441 2.163605605792 -0.484388029425 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.328063914077 -0.000000647650 0.581559513062 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 -4.328063914077 -0.000000647650 0.581559513062 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 -4.328063914077 -0.000000647650 0.581559513062 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.328063914077 -0.000000647650 0.581559513062 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.809377894988 -1.468907638018 -1.559345239620 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.809377894988 -1.468907638018 -1.559345239620 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.809377894988 -1.468907638018 -1.559345239620 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.809377894988 -1.468907638018 -1.559345239620 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.760353411236 2.240346178029 -3.477504317824 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.760353411236 2.240346178029 -3.477504317824 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.100050555903 -0.000001236068 2.652937561888 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.100050555903 -0.000001236068 2.652937561888 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -6.347277058531 -0.000001206250 0.112406869704 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -6.347277058531 -0.000001206250 0.112406869704 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.760355708515 -2.240338431254 -3.477509448463 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.760355708515 -2.240338431254 -3.477509448463 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.185290072136 -2.163605692539 -0.484388449910 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 -3.185290072136 -2.163605692539 -0.484388449910 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 -3.185290072136 -2.163605692539 -0.484388449910 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.185290072136 -2.163605692539 -0.484388449910 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.506948708008 2.448543422232 -0.053633028524 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.506948708008 2.448543422232 -0.053633028524 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.506948708008 2.448543422232 -0.053633028524 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.506948708008 2.448543422232 -0.053633028524 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.814684580249 1.265668050632 -1.265246820563 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 3.814684580249 1.265668050632 -1.265246820563 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 3.814684580249 1.265668050632 -1.265246820563 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.814684580249 1.265668050632 -1.265246820563 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 3.814685446204 -1.265662128683 -1.265250837854 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 3.814685446204 -1.265662128683 -1.265250837854 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 3.814685446204 -1.265662128683 -1.265250837854 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 3.814685446204 -1.265662128683 -1.265250837854 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 1.506950580437 -2.448542922508 -0.053640507409 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 1.506950580437 -2.448542922508 -0.053640507409 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 1.506950580437 -2.448542922508 -0.053640507409 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 1.506950580437 -2.448542922508 -0.053640507409 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.325710342012 -1.468897702177 2.708962093540 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 1.325710342012 -1.468897702177 2.708962093540 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 1.325710342012 -1.468897702177 2.708962093540 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.325710342012 -1.468897702177 2.708962093540 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 1.325709043756 1.468889807585 2.708966439943 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 1.325709043756 1.468889807585 2.708966439943 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 1.325709043756 1.468889807585 2.708966439943 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 1.325709043756 1.468889807585 2.708966439943 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 1.552587886315 4.515096098035 -0.096281264400 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 1.552587886315 4.515096098035 -0.096281264400 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 5.336396297966 2.410828533530 -2.034363307941 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 5.336396297966 2.410828533530 -2.034363307941 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 5.336398062102 -2.410819113817 -2.034370748287 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 5.336398062102 -2.410819113817 -2.034370748287 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 1.552591421293 -4.515095424672 -0.096294692525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 1.552591421293 -4.515095424672 -0.096294692525 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.392225836887 -2.223911428270 3.580408739453 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 -0.392225836887 -2.223911428270 3.580408739453 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.925981762557 2.207938180191 3.791098015128 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 2.925981762557 2.207938180191 3.791098015128 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.392227717706 2.223899471295 3.580415601253 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 -0.392227717706 2.223899471295 3.580415601253 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.925983910494 -2.207947822213 3.791091177587 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 2.925983910494 -2.207947822213 3.791091177587 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 676.8648701431 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\na2615\Transition states lab\Exercise2_EXO_PROUDCT_B3YLM_NEW.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) = -500.584879979 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.