Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6240. 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 18-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\Product endo opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60073 -0.66954 1.4702 C 0.72365 -1.30233 0.09988 C 0.72435 1.30244 0.09791 C 0.60109 0.6718 1.46926 H 0.52255 -1.30777 2.33567 H 0.52359 1.31137 2.33378 C -0.42788 -0.77982 -0.80195 H -0.40488 -1.23447 -1.80997 C -0.42774 0.77894 -0.80289 H -0.40526 1.23252 -1.81144 H 0.70767 2.40854 0.14274 H 0.70648 -2.40831 0.14658 C 2.04055 0.7725 -0.53695 H 2.15724 1.16417 -1.56118 H 2.90192 1.15506 0.03887 C 2.03999 -0.77399 -0.53628 H 2.15537 -1.16664 -1.5603 H 2.90148 -1.15679 0.03903 O -1.72281 -1.15213 -0.28276 O -1.72233 1.15212 -0.28327 C -2.32602 0.00029 0.33487 H -3.38874 0.00044 0.05798 H -2.10864 0.00045 1.41219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,4) 1.3413 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5532 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5545 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,9) 1.5533 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5544 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.106 estimate D2E/DX2 ! ! R13 R(7,9) 1.5588 estimate D2E/DX2 ! ! R14 R(7,19) 1.444 estimate D2E/DX2 ! ! R15 R(9,10) 1.1061 estimate D2E/DX2 ! ! R16 R(9,20) 1.444 estimate D2E/DX2 ! ! R17 R(13,14) 1.1028 estimate D2E/DX2 ! ! R18 R(13,15) 1.1045 estimate D2E/DX2 ! ! R19 R(13,16) 1.5465 estimate D2E/DX2 ! ! R20 R(16,17) 1.1028 estimate D2E/DX2 ! ! R21 R(16,18) 1.1044 estimate D2E/DX2 ! ! R22 R(19,21) 1.4399 estimate D2E/DX2 ! ! R23 R(20,21) 1.4399 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6582 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0056 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.3361 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.9445 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.2101 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.2787 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4304 estimate D2E/DX2 ! ! A8 A(7,2,16) 106.0127 estimate D2E/DX2 ! ! A9 A(12,2,16) 111.7109 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.9306 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.2185 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.2645 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.427 estimate D2E/DX2 ! ! A14 A(9,3,13) 106.0379 estimate D2E/DX2 ! ! A15 A(11,3,13) 111.7091 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6501 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.3435 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0064 estimate D2E/DX2 ! ! A19 A(2,7,8) 112.0536 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6754 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.6768 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.2367 estimate D2E/DX2 ! ! A23 A(8,7,19) 103.9077 estimate D2E/DX2 ! ! A24 A(9,7,19) 104.9599 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6785 estimate D2E/DX2 ! ! A26 A(3,9,10) 112.0559 estimate D2E/DX2 ! ! A27 A(3,9,20) 111.6641 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.244 estimate D2E/DX2 ! ! A29 A(7,9,20) 104.959 estimate D2E/DX2 ! ! A30 A(10,9,20) 103.9072 estimate D2E/DX2 ! ! A31 A(3,13,14) 110.3556 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2287 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9031 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.1814 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.8314 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2696 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8986 estimate D2E/DX2 ! ! A38 A(2,16,17) 110.3398 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.2412 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.8314 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2765 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1828 estimate D2E/DX2 ! ! A43 A(7,19,21) 108.8778 estimate D2E/DX2 ! ! A44 A(9,20,21) 108.8825 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2865 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2981 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7378 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.741 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0119 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -56.6895 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.2904 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.6537 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 123.2912 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.6903 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -122.3656 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.001 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.978 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0209 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -178.2802 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 53.7509 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -62.1705 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -54.6152 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 177.416 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 61.4946 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 66.5556 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -61.4132 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -177.3346 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.724 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.2397 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.3873 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 61.5708 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -60.9449 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -177.3179 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.0875 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3969 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -56.9761 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 56.6901 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -123.3089 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.2825 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7166 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.6682 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 122.3328 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -53.7852 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 178.232 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 62.1295 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -177.4492 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 54.568 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -61.5345 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 61.3686 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -66.6142 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 177.2833 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.3062 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.3208 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7769 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.0218 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 177.3949 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -61.5074 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3307 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 57.0424 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.1401 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0234 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 126.7812 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.0671 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -126.7229 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0348 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 113.1866 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.1278 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -113.1145 estimate D2E/DX2 ! ! D61 D(19,7,9,20) 0.0373 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 103.9024 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -135.122 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -14.8634 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -103.9598 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 14.8026 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 135.0688 estimate D2E/DX2 ! ! D68 D(3,13,16,2) -0.034 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 122.1904 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.5214 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -122.2814 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.057 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.2311 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.4365 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.3392 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.051 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 24.3644 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 138.9134 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -94.235 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -24.3389 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -138.8866 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 94.2584 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 0.600725 -0.669541 1.470196 2 6 0 0.723648 -1.302331 0.099880 3 6 0 0.724348 1.302435 0.097913 4 6 0 0.601091 0.671795 1.469260 5 1 0 0.522551 -1.307767 2.335674 6 1 0 0.523590 1.311371 2.333778 7 6 0 -0.427884 -0.779823 -0.801950 8 1 0 -0.404882 -1.234469 -1.809968 9 6 0 -0.427736 0.778937 -0.802885 10 1 0 -0.405261 1.232515 -1.811443 11 1 0 0.707669 2.408535 0.142743 12 1 0 0.706476 -2.408305 0.146584 13 6 0 2.040555 0.772496 -0.536954 14 1 0 2.157239 1.164169 -1.561179 15 1 0 2.901916 1.155061 0.038865 16 6 0 2.039987 -0.773992 -0.536284 17 1 0 2.155366 -1.166643 -1.560301 18 1 0 2.901478 -1.156788 0.039032 19 8 0 -1.722806 -1.152134 -0.282760 20 8 0 -1.722325 1.152115 -0.283270 21 6 0 -2.326022 0.000288 0.334872 22 1 0 -3.388737 0.000435 0.057979 23 1 0 -2.108639 0.000454 1.412191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514364 0.000000 3 C 2.405646 2.604767 0.000000 4 C 1.341336 2.405701 1.514428 0.000000 5 H 1.078191 2.244826 3.444046 2.162292 0.000000 6 H 2.162345 3.444091 2.244878 1.078172 2.619139 7 C 2.496567 1.553170 2.544247 2.885200 3.320653 8 H 3.477048 2.219393 3.369132 3.924176 4.248747 9 C 2.884912 2.544081 1.553314 2.496519 3.886892 10 H 3.924153 3.369427 2.219582 3.477091 4.951005 11 H 3.353822 3.711148 1.107134 2.187984 4.319041 12 H 2.187792 1.107093 3.711102 3.353743 2.457057 13 C 2.860285 2.538643 1.554443 2.471253 3.857956 14 H 3.869685 3.301200 2.196561 3.442033 4.895726 15 H 3.267011 3.284410 2.183348 2.751976 4.123376 16 C 2.471507 1.554540 2.538634 2.860582 3.291758 17 H 3.442082 2.196458 3.300581 3.869608 4.226656 18 H 2.753017 2.183536 3.284987 3.268187 3.310084 19 O 2.950347 2.480748 3.486887 3.434645 3.452832 20 O 3.433604 3.486243 2.480747 2.949632 4.236668 21 C 3.209903 3.324534 3.325131 3.210257 3.718681 22 H 4.284744 4.314008 4.314425 4.284993 4.711418 23 H 2.791579 3.382493 3.383533 2.792238 3.080166 6 7 8 9 10 6 H 0.000000 7 C 3.887311 0.000000 8 H 4.951161 1.106044 0.000000 9 C 3.320717 1.558760 2.251342 0.000000 10 H 4.248746 2.251464 2.466984 1.106087 0.000000 11 H 2.457293 3.513908 4.280459 2.199761 2.537810 12 H 4.318941 2.199646 2.537933 3.513750 4.280818 13 C 3.291302 2.927987 3.410078 2.482584 2.796061 14 H 4.226247 3.322408 3.518497 2.721307 2.575599 15 H 3.308700 3.941867 4.479168 3.454938 3.790390 16 C 3.858167 2.482136 2.794941 2.927853 3.410475 17 H 4.895620 2.719909 2.573287 3.321352 3.517932 18 H 4.124563 3.454563 3.789044 3.942020 4.479682 19 O 4.238092 1.443952 2.018927 2.382598 3.123995 20 O 3.452309 2.382644 3.124459 1.444030 2.019018 21 C 3.719523 2.346032 3.133009 2.346119 3.132790 22 H 4.712124 3.180398 3.730631 3.180358 3.730133 23 H 3.081632 2.887246 3.848393 2.887565 3.848544 11 12 13 14 15 11 H 0.000000 12 H 4.816842 0.000000 13 C 2.217024 3.516317 0.000000 14 H 2.559893 4.217077 1.102751 0.000000 15 H 2.529171 4.186781 1.104476 1.764870 0.000000 16 C 3.516337 2.217102 1.546488 2.195592 2.189740 17 H 4.216406 2.560169 2.195605 2.330813 2.916330 18 H 4.187491 2.529011 2.189768 2.915717 2.311849 19 O 4.332046 2.768341 4.234584 4.696207 5.178286 20 O 2.768564 4.331332 3.790479 4.084631 4.635449 21 C 3.878124 3.877218 4.519223 5.004923 5.362132 22 H 4.752544 4.751910 5.516089 5.893539 6.395767 23 H 3.916879 3.915195 4.648766 5.328497 5.322105 16 17 18 19 20 16 C 0.000000 17 H 1.102768 0.000000 18 H 1.104395 1.764836 0.000000 19 O 3.790234 4.083202 4.635469 0.000000 20 O 4.234253 4.695097 5.178269 2.304249 0.000000 21 C 4.518900 5.003623 5.362192 1.439936 1.439880 22 H 5.515789 5.892196 6.395806 2.054226 2.054202 23 H 4.648378 5.327247 5.322222 2.085710 2.085701 21 22 23 21 C 0.000000 22 H 1.098195 0.000000 23 H 1.099032 1.863476 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 -0.600725 0.669541 1.470196 2 6 0 -0.723648 1.302331 0.099880 3 6 0 -0.724348 -1.302435 0.097913 4 6 0 -0.601091 -0.671795 1.469260 5 1 0 -0.522551 1.307767 2.335674 6 1 0 -0.523590 -1.311371 2.333778 7 6 0 0.427884 0.779823 -0.801950 8 1 0 0.404882 1.234469 -1.809968 9 6 0 0.427736 -0.778937 -0.802885 10 1 0 0.405261 -1.232515 -1.811443 11 1 0 -0.707669 -2.408535 0.142743 12 1 0 -0.706476 2.408305 0.146584 13 6 0 -2.040555 -0.772496 -0.536954 14 1 0 -2.157239 -1.164169 -1.561179 15 1 0 -2.901916 -1.155061 0.038865 16 6 0 -2.039987 0.773992 -0.536284 17 1 0 -2.155366 1.166643 -1.560301 18 1 0 -2.901478 1.156788 0.039032 19 8 0 1.722806 1.152134 -0.282760 20 8 0 1.722325 -1.152115 -0.283270 21 6 0 2.326022 -0.000288 0.334872 22 1 0 3.388737 -0.000435 0.057979 23 1 0 2.108639 -0.000454 1.412191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270323 1.1689450 1.0614960 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.135205929417 1.265249153642 2.778267732528 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 -1.135205929417 1.265249153642 2.778267732528 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 -1.135205929417 1.265249153642 2.778267732528 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.135205929417 1.265249153642 2.778267732528 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.367496704403 2.461048959185 0.188745777016 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.367496704403 2.461048959185 0.188745777016 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.367496704403 2.461048959185 0.188745777016 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.367496704403 2.461048959185 0.188745777016 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.368819638024 -2.461245421033 0.185028685713 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.368819638024 -2.461245421033 0.185028685713 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.368819638024 -2.461245421033 0.185028685713 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.368819638024 -2.461245421033 0.185028685713 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.135897633720 -1.269508538520 2.776498948867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.135897633720 -1.269508538520 2.776498948867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.135897633720 -1.269508538520 2.776498948867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.135897633720 -1.269508538520 2.776498948867 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.987478447997 2.471321500768 4.413784126565 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 -0.987478447997 2.471321500768 4.413784126565 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.989441999468 -2.478132023416 4.410201205817 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 -0.989441999468 -2.478132023416 4.410201205817 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.808583383710 1.473651881538 -1.515465941404 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 0.808583383710 1.473651881538 -1.515465941404 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 0.808583383710 1.473651881538 -1.515465941404 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.808583383710 1.473651881538 -1.515465941404 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.765115925077 2.332808310056 -3.420343898423 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.765115925077 2.332808310056 -3.420343898423 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.808303629243 -1.471977625352 -1.517232835338 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 C9 Shell 28 SP 3 bf 83 - 86 0.808303629243 -1.471977625352 -1.517232835338 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 C9 Shell 29 SP 1 bf 87 - 90 0.808303629243 -1.471977625352 -1.517232835338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.808303629243 -1.471977625352 -1.517232835338 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.765832012583 -2.329115824173 -3.423131244469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.765832012583 -2.329115824173 -3.423131244469 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.337300949074 -4.551471497420 0.269745108250 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.337300949074 -4.551471497420 0.269745108250 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.335046274036 4.551036928451 0.277003546327 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.335046274036 4.551036928451 0.277003546327 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.856090376713 -1.459805780569 -1.014696075094 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 38 SP 3 bf 104 - 107 -3.856090376713 -1.459805780569 -1.014696075094 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 39 SP 1 bf 108 - 111 -3.856090376713 -1.459805780569 -1.014696075094 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.856090376713 -1.459805780569 -1.014696075094 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -4.076591199648 -2.199960478600 -2.950200823549 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -4.076591199648 -2.199960478600 -2.950200823549 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.483826786669 -2.182748817152 0.073444137018 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.483826786669 -2.182748817152 0.073444137018 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.855016937861 1.462633007198 -1.013429958585 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.855016937861 1.462633007198 -1.013429958585 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.855016937861 1.462633007198 -1.013429958585 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.855016937861 1.462633007198 -1.013429958585 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -4.073051630455 2.204635868553 -2.948541644004 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -4.073051630455 2.204635868553 -2.948541644004 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.482998975388 2.186012653413 0.073759721282 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.482998975388 2.186012653413 0.073759721282 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.255631345073 2.177217645493 -0.534339030471 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 O19 Shell 54 SP 3 bf 142 - 145 3.255631345073 2.177217645493 -0.534339030471 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 O19 Shell 55 SP 1 bf 146 - 149 3.255631345073 2.177217645493 -0.534339030471 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.255631345073 2.177217645493 -0.534339030471 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.254722275934 -2.177181906459 -0.535302790799 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 O20 Shell 58 SP 3 bf 157 - 160 3.254722275934 -2.177181906459 -0.535302790799 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 O20 Shell 59 SP 1 bf 161 - 164 3.254722275934 -2.177181906459 -0.535302790799 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.254722275934 -2.177181906459 -0.535302790799 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.395544328599 -0.000544353043 0.632816300435 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.395544328599 -0.000544353043 0.632816300435 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.395544328599 -0.000544353043 0.632816300435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.395544328599 -0.000544353043 0.632816300435 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.403784635901 -0.000822193916 0.109564362322 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 6.403784635901 -0.000822193916 0.109564362322 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 3.984749992646 -0.000858037121 2.668654168190 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 3.984749992646 -0.000858037121 2.668654168190 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3964392978 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.580904420 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -- -19.14339 -19.14338 -10.27062 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18416 Alpha occ. eigenvalues -- -10.18333 -1.06226 -0.97503 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74901 -0.74085 -0.63567 -0.60871 -0.59302 Alpha occ. eigenvalues -- -0.59200 -0.52571 -0.49651 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46109 -0.43036 -0.42454 -0.41246 -0.39981 Alpha occ. eigenvalues -- -0.38818 -0.38001 -0.37525 -0.34914 -0.34168 Alpha occ. eigenvalues -- -0.31704 -0.30648 -0.30441 -0.26328 -0.25404 Alpha occ. eigenvalues -- -0.23233 Alpha virt. eigenvalues -- 0.01468 0.07642 0.09038 0.11845 0.12089 Alpha virt. eigenvalues -- 0.13803 0.13863 0.14089 0.15926 0.16034 Alpha virt. eigenvalues -- 0.16433 0.18112 0.18346 0.19331 0.20302 Alpha virt. eigenvalues -- 0.20975 0.22030 0.22514 0.23264 0.23918 Alpha virt. eigenvalues -- 0.25361 0.28709 0.30584 0.34321 0.40801 Alpha virt. eigenvalues -- 0.41241 0.48274 0.50691 0.52661 0.53341 Alpha virt. eigenvalues -- 0.53519 0.56050 0.56512 0.58066 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63634 0.64231 0.65558 Alpha virt. eigenvalues -- 0.68561 0.68663 0.70672 0.73101 0.74871 Alpha virt. eigenvalues -- 0.79250 0.80418 0.81914 0.82142 0.84075 Alpha virt. eigenvalues -- 0.84230 0.85032 0.85275 0.85969 0.86771 Alpha virt. eigenvalues -- 0.88536 0.89107 0.90077 0.91518 0.93338 Alpha virt. eigenvalues -- 0.94733 0.95284 0.97218 0.98319 1.01668 Alpha virt. eigenvalues -- 1.06263 1.10886 1.11570 1.14436 1.17301 Alpha virt. eigenvalues -- 1.19062 1.21367 1.26271 1.28305 1.30343 Alpha virt. eigenvalues -- 1.39403 1.39421 1.47826 1.48991 1.50920 Alpha virt. eigenvalues -- 1.58523 1.62198 1.64343 1.68474 1.70440 Alpha virt. eigenvalues -- 1.70815 1.71072 1.74897 1.75293 1.76028 Alpha virt. eigenvalues -- 1.80423 1.82710 1.83038 1.86326 1.86751 Alpha virt. eigenvalues -- 1.92184 1.95443 1.96251 1.96582 1.98460 Alpha virt. eigenvalues -- 2.02644 2.03320 2.05965 2.06105 2.10108 Alpha virt. eigenvalues -- 2.10357 2.13530 2.20952 2.21997 2.22766 Alpha virt. eigenvalues -- 2.24039 2.27071 2.29002 2.30062 2.36059 Alpha virt. eigenvalues -- 2.39373 2.40484 2.43594 2.43878 2.46795 Alpha virt. eigenvalues -- 2.47791 2.54218 2.59415 2.61441 2.65748 Alpha virt. eigenvalues -- 2.66299 2.69371 2.69576 2.70089 2.74812 Alpha virt. eigenvalues -- 2.77605 2.84213 2.86886 2.89212 2.92703 Alpha virt. eigenvalues -- 2.97419 3.13485 4.00078 4.17339 4.18048 Alpha virt. eigenvalues -- 4.26863 4.30013 4.42957 4.43179 4.56431 Alpha virt. eigenvalues -- 4.56631 4.71901 4.98235 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14339 -19.14338 -10.27062 -10.23983 -10.23965 1 1 C 1S 0.00001 -0.00001 -0.00006 -0.00011 -0.00021 2 2S -0.00001 -0.00006 -0.00013 -0.00025 -0.00058 3 2PX 0.00004 0.00001 -0.00006 -0.00001 0.00004 4 2PY 0.00002 0.00004 0.00004 0.00007 -0.00006 5 2PZ -0.00002 0.00001 0.00002 0.00016 0.00025 6 3S -0.00009 0.00028 0.00100 -0.00014 0.00293 7 3PX -0.00002 0.00004 0.00004 -0.00002 0.00005 8 3PY 0.00004 -0.00008 0.00011 -0.00036 -0.00227 9 3PZ -0.00002 -0.00020 -0.00053 -0.00036 -0.00103 10 4XX 0.00004 -0.00002 -0.00011 -0.00008 -0.00017 11 4YY 0.00004 -0.00001 -0.00005 -0.00008 -0.00020 12 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 -0.00015 13 4XY 0.00002 0.00000 0.00001 -0.00006 -0.00009 14 4XZ -0.00002 -0.00002 0.00001 -0.00008 -0.00012 15 4YZ 0.00000 0.00000 -0.00003 -0.00003 0.00007 16 2 C 1S 0.00001 0.00001 0.00005 0.00130 0.00137 17 2S 0.00008 0.00005 0.00020 -0.00022 -0.00048 18 2PX 0.00006 0.00003 -0.00003 -0.00008 0.00020 19 2PY -0.00002 0.00000 -0.00003 0.00004 0.00002 20 2PZ 0.00002 0.00000 0.00000 0.00000 -0.00030 21 3S 0.00012 -0.00007 -0.00135 0.00323 0.00619 22 3PX -0.00031 -0.00025 -0.00021 0.00172 0.00282 23 3PY 0.00007 0.00014 0.00075 -0.00043 -0.00164 24 3PZ -0.00015 -0.00021 -0.00046 -0.00054 -0.00021 25 4XX 0.00002 -0.00002 0.00001 -0.00021 -0.00013 26 4YY 0.00003 0.00000 0.00002 -0.00012 -0.00021 27 4ZZ 0.00002 0.00002 0.00004 -0.00024 -0.00027 28 4XY 0.00003 0.00002 0.00003 -0.00001 -0.00008 29 4XZ 0.00002 0.00000 -0.00003 0.00006 0.00007 30 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 31 3 C 1S -0.00001 0.00001 0.00005 0.00138 -0.00128 32 2S -0.00004 0.00008 0.00020 -0.00025 0.00046 33 2PX -0.00003 0.00006 -0.00003 -0.00006 -0.00021 34 2PY -0.00002 0.00001 0.00003 -0.00004 0.00002 35 2PZ -0.00001 0.00001 0.00000 -0.00002 0.00030 36 3S -0.00014 0.00001 -0.00135 0.00363 -0.00596 37 3PX 0.00012 -0.00038 -0.00021 0.00190 -0.00270 38 3PY -0.00002 -0.00016 -0.00074 0.00054 -0.00161 39 3PZ 0.00000 -0.00026 -0.00046 -0.00055 0.00018 40 4XX -0.00002 0.00000 0.00001 -0.00022 0.00011 41 4YY -0.00002 0.00002 0.00002 -0.00013 0.00020 42 4ZZ -0.00001 0.00002 0.00004 -0.00026 0.00025 43 4XY 0.00001 -0.00003 -0.00003 0.00002 -0.00008 44 4XZ -0.00002 0.00001 -0.00003 0.00006 -0.00006 45 4YZ -0.00001 0.00000 -0.00003 0.00003 -0.00002 46 4 C 1S -0.00001 -0.00001 -0.00006 -0.00013 0.00020 47 2S -0.00003 -0.00006 -0.00013 -0.00029 0.00057 48 2PX -0.00003 0.00003 -0.00006 0.00000 -0.00004 49 2PY -0.00001 -0.00004 -0.00004 -0.00007 -0.00006 50 2PZ 0.00002 -0.00001 0.00002 0.00017 -0.00024 51 3S 0.00023 0.00018 0.00100 0.00005 -0.00293 52 3PX 0.00004 0.00002 0.00004 -0.00002 -0.00005 53 3PY 0.00008 0.00004 -0.00010 0.00051 -0.00224 54 3PZ -0.00010 -0.00017 -0.00053 -0.00042 0.00101 55 4XX -0.00005 0.00000 -0.00011 -0.00009 0.00016 56 4YY -0.00003 0.00002 -0.00005 -0.00009 0.00020 57 4ZZ -0.00003 0.00001 -0.00002 -0.00009 0.00015 58 4XY 0.00002 -0.00001 -0.00001 0.00007 -0.00008 59 4XZ 0.00001 -0.00002 0.00001 -0.00008 0.00011 60 4YZ 0.00000 0.00001 0.00003 0.00003 0.00008 61 5 H 1S 0.00000 0.00001 0.00001 0.00008 0.00009 62 2S 0.00003 0.00008 0.00000 0.00025 0.00063 63 6 H 1S 0.00001 0.00000 0.00001 0.00009 -0.00009 64 2S 0.00002 0.00009 0.00000 0.00029 -0.00061 65 7 C 1S 0.00001 -0.00001 -0.00021 0.67887 0.72519 66 2S 0.00012 0.00011 -0.00042 0.03385 0.03757 67 2PX 0.00029 0.00012 -0.00001 0.00036 0.00026 68 2PY 0.00011 0.00006 0.00015 -0.00010 0.00002 69 2PZ 0.00011 0.00003 -0.00003 0.00037 0.00047 70 3S -0.00180 -0.00061 0.00127 -0.00980 -0.02591 71 3PX -0.00147 -0.00030 0.00063 0.00022 0.00000 72 3PY -0.00037 -0.00028 -0.00049 -0.00088 0.00482 73 3PZ -0.00039 0.00006 0.00088 -0.00143 -0.00474 74 4XX 0.00023 0.00007 0.00008 -0.00594 -0.00605 75 4YY 0.00010 -0.00002 -0.00008 -0.00620 -0.00598 76 4ZZ 0.00006 0.00001 -0.00008 -0.00588 -0.00589 77 4XY 0.00008 0.00005 -0.00004 0.00005 -0.00001 78 4XZ 0.00007 0.00003 0.00013 0.00006 0.00005 79 4YZ 0.00004 0.00003 -0.00001 -0.00012 0.00001 80 8 H 1S 0.00010 0.00006 0.00005 -0.00020 0.00012 81 2S 0.00003 0.00010 0.00024 0.00147 0.00102 82 9 C 1S -0.00001 0.00000 -0.00021 0.72484 -0.67924 83 2S -0.00004 0.00016 -0.00042 0.03623 -0.03527 84 2PX -0.00017 0.00026 -0.00001 0.00038 -0.00024 85 2PY 0.00006 -0.00012 -0.00015 0.00010 0.00003 86 2PZ -0.00008 0.00009 -0.00003 0.00040 -0.00044 87 3S 0.00114 -0.00152 0.00126 -0.01147 0.02521 88 3PX 0.00105 -0.00107 0.00063 0.00022 0.00001 89 3PY -0.00015 0.00044 0.00049 0.00057 0.00486 90 3PZ 0.00036 -0.00017 0.00087 -0.00174 0.00465 91 4XX -0.00015 0.00019 0.00008 -0.00632 0.00565 92 4YY -0.00009 0.00004 -0.00008 -0.00658 0.00556 93 4ZZ -0.00004 0.00004 -0.00008 -0.00625 0.00549 94 4XY 0.00004 -0.00009 0.00004 -0.00005 -0.00001 95 4XZ -0.00004 0.00007 0.00013 0.00006 -0.00004 96 4YZ 0.00001 -0.00005 0.00001 0.00012 0.00002 97 10 H 1S -0.00005 0.00010 0.00005 -0.00019 -0.00014 98 2S 0.00003 0.00010 0.00024 0.00153 -0.00092 99 11 H 1S -0.00001 0.00001 0.00001 -0.00017 0.00014 100 2S 0.00001 -0.00006 -0.00021 0.00005 -0.00002 101 12 H 1S 0.00002 0.00001 0.00001 -0.00017 -0.00016 102 2S -0.00005 -0.00005 -0.00021 0.00004 0.00002 103 13 C 1S -0.00002 0.00003 -0.00001 -0.00007 0.00007 104 2S -0.00008 0.00012 -0.00005 -0.00017 0.00018 105 2PX -0.00002 0.00003 0.00001 -0.00011 0.00014 106 2PY 0.00001 0.00002 -0.00002 -0.00002 -0.00004 107 2PZ 0.00001 -0.00001 0.00004 0.00008 -0.00002 108 3S 0.00049 -0.00065 0.00020 0.00046 -0.00041 109 3PX 0.00034 -0.00037 0.00024 0.00043 -0.00081 110 3PY 0.00010 0.00005 0.00011 -0.00010 0.00039 111 3PZ -0.00011 0.00005 -0.00002 -0.00042 0.00079 112 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 113 4YY -0.00002 0.00005 -0.00002 -0.00006 0.00008 114 4ZZ -0.00002 0.00005 -0.00001 -0.00006 0.00008 115 4XY 0.00001 0.00002 0.00001 -0.00002 -0.00003 116 4XZ 0.00001 -0.00001 0.00002 -0.00004 0.00005 117 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 118 14 H 1S -0.00005 0.00005 -0.00003 -0.00005 0.00010 119 2S -0.00003 0.00004 0.00000 -0.00038 0.00048 120 15 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00003 121 2S 0.00011 -0.00009 0.00009 0.00043 -0.00058 122 16 C 1S 0.00003 0.00002 -0.00001 -0.00007 -0.00007 123 2S 0.00013 0.00006 -0.00005 -0.00016 -0.00020 124 2PX 0.00004 0.00002 0.00001 -0.00010 -0.00014 125 2PY 0.00000 -0.00002 0.00002 0.00002 -0.00004 126 2PZ -0.00002 0.00000 0.00004 0.00008 0.00002 127 3S -0.00077 -0.00026 0.00020 0.00044 0.00044 128 3PX -0.00049 -0.00012 0.00024 0.00038 0.00084 129 3PY 0.00006 -0.00009 -0.00011 0.00007 0.00040 130 3PZ 0.00012 -0.00002 -0.00002 -0.00037 -0.00081 131 4XX 0.00002 0.00001 0.00003 0.00001 0.00000 132 4YY 0.00004 0.00003 -0.00002 -0.00005 -0.00009 133 4ZZ 0.00005 0.00003 -0.00001 -0.00005 -0.00008 134 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00003 135 4XZ -0.00001 0.00000 0.00002 -0.00003 -0.00006 136 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 137 17 H 1S 0.00007 0.00002 -0.00003 -0.00004 -0.00011 138 2S 0.00005 0.00002 0.00000 -0.00035 -0.00050 139 18 H 1S 0.00000 0.00001 0.00002 0.00000 0.00003 140 2S -0.00014 -0.00002 0.00009 0.00039 0.00061 141 19 O 1S 0.87757 0.46406 -0.00010 -0.00006 -0.00019 142 2S 0.02270 0.01206 -0.00015 -0.00010 -0.00066 143 2PX -0.00030 -0.00016 -0.00009 0.00008 0.00006 144 2PY -0.00070 -0.00035 0.00002 0.00000 0.00002 145 2PZ 0.00010 0.00007 -0.00005 0.00006 -0.00001 146 3S 0.01162 0.00612 0.00201 0.00104 0.00552 147 3PX -0.00040 -0.00007 0.00064 -0.00055 -0.00153 148 3PY -0.00032 -0.00032 -0.00003 0.00036 -0.00062 149 3PZ -0.00009 -0.00004 0.00033 -0.00035 -0.00002 150 4XX -0.00728 -0.00383 -0.00025 -0.00034 -0.00057 151 4YY -0.00729 -0.00391 -0.00052 -0.00002 -0.00049 152 4ZZ -0.00725 -0.00383 -0.00010 -0.00016 -0.00041 153 4XY 0.00001 -0.00001 0.00015 -0.00007 -0.00009 154 4XZ -0.00001 -0.00004 -0.00016 -0.00019 -0.00027 155 4YZ 0.00003 0.00001 0.00023 0.00000 -0.00009 156 20 O 1S -0.46405 0.87757 -0.00010 -0.00007 0.00018 157 2S -0.01198 0.02275 -0.00015 -0.00014 0.00065 158 2PX 0.00016 -0.00030 -0.00009 0.00008 -0.00005 159 2PY -0.00038 0.00069 -0.00002 0.00000 0.00002 160 2PZ -0.00004 0.00011 -0.00005 0.00006 0.00001 161 3S -0.00616 0.01159 0.00201 0.00140 -0.00544 162 3PX 0.00029 -0.00028 0.00064 -0.00065 0.00149 163 3PY -0.00008 0.00044 0.00003 -0.00032 -0.00064 164 3PZ 0.00006 -0.00008 0.00033 -0.00035 -0.00001 165 4XX 0.00386 -0.00726 -0.00025 -0.00038 0.00054 166 4YY 0.00382 -0.00734 -0.00052 -0.00006 0.00048 167 4ZZ 0.00384 -0.00725 -0.00010 -0.00018 0.00040 168 4XY 0.00001 0.00000 -0.00015 0.00008 -0.00009 169 4XZ -0.00001 -0.00004 -0.00016 -0.00021 0.00026 170 4YZ 0.00002 -0.00003 -0.00023 0.00001 -0.00009 171 21 C 1S 0.00001 0.00003 0.99307 0.00008 0.00000 172 2S 0.00010 0.00032 0.04861 -0.00070 -0.00002 173 2PX -0.00005 -0.00016 -0.00070 0.00006 0.00000 174 2PY 0.00039 -0.00012 0.00000 0.00001 -0.00018 175 2PZ -0.00006 -0.00020 -0.00055 -0.00008 0.00000 176 3S -0.00087 -0.00281 -0.01441 0.00286 0.00010 177 3PX 0.00017 0.00054 0.00115 -0.00176 -0.00006 178 3PY -0.00106 0.00033 0.00000 0.00000 -0.00002 179 3PZ 0.00023 0.00075 0.00023 -0.00023 -0.00001 180 4XX 0.00004 0.00011 -0.00870 0.00004 0.00000 181 4YY 0.00012 0.00039 -0.00876 -0.00007 0.00000 182 4ZZ 0.00004 0.00012 -0.00873 -0.00012 0.00000 183 4XY -0.00013 0.00004 0.00000 0.00000 0.00001 184 4XZ 0.00003 0.00009 -0.00003 0.00019 0.00001 185 4YZ -0.00018 0.00005 0.00000 0.00000 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103 13 C 1S 1.99223 104 2S 0.67954 105 2PX 0.69433 106 2PY 0.68502 107 2PZ 0.71119 108 3S 0.59787 109 3PX 0.29527 110 3PY 0.27084 111 3PZ 0.32299 112 4XX 0.00114 113 4YY -0.00241 114 4ZZ 0.00519 115 4XY 0.00706 116 4XZ 0.00731 117 4YZ 0.00692 118 14 H 1S 0.52933 119 2S 0.33568 120 15 H 1S 0.52799 121 2S 0.32799 122 16 C 1S 1.99223 123 2S 0.67955 124 2PX 0.69435 125 2PY 0.68504 126 2PZ 0.71114 127 3S 0.59788 128 3PX 0.29529 129 3PY 0.27090 130 3PZ 0.32292 131 4XX 0.00115 132 4YY -0.00241 133 4ZZ 0.00518 134 4XY 0.00706 135 4XZ 0.00730 136 4YZ 0.00694 137 17 H 1S 0.52933 138 2S 0.33569 139 18 H 1S 0.52801 140 2S 0.32795 141 19 O 1S 1.99239 142 2S 0.89554 143 2PX 0.87867 144 2PY 0.95685 145 2PZ 1.06429 146 3S 1.03001 147 3PX 0.48969 148 3PY 0.57311 149 3PZ 0.63237 150 4XX 0.00533 151 4YY -0.00317 152 4ZZ -0.01074 153 4XY 0.00716 154 4XZ 0.00326 155 4YZ 0.00528 156 20 O 1S 1.99239 157 2S 0.89554 158 2PX 0.87873 159 2PY 0.95692 160 2PZ 1.06416 161 3S 1.03000 162 3PX 0.48975 163 3PY 0.57319 164 3PZ 0.63223 165 4XX 0.00533 166 4YY -0.00318 167 4ZZ -0.01073 168 4XY 0.00716 169 4XZ 0.00326 170 4YZ 0.00529 171 21 C 1S 1.99201 172 2S 0.71262 173 2PX 0.71767 174 2PY 0.52614 175 2PZ 0.72072 176 3S 0.46061 177 3PX 0.23962 178 3PY 0.11446 179 3PZ 0.23556 180 4XX 0.01267 181 4YY 0.00214 182 4ZZ 0.01380 183 4XY 0.01655 184 4XZ 0.00732 185 4YZ 0.01946 186 22 H 1S 0.53927 187 2S 0.31525 188 23 H 1S 0.53953 189 2S 0.32553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947549 0.358624 -0.042542 0.660103 0.369105 -0.046762 2 C 0.358624 5.078283 0.006099 -0.042505 -0.044147 0.005173 3 C -0.042542 0.006099 5.078298 0.358548 0.005175 -0.044144 4 C 0.660103 -0.042505 0.358548 4.947566 -0.046771 0.369102 5 H 0.369105 -0.044147 0.005175 -0.046771 0.589153 -0.006061 6 H -0.046762 0.005173 -0.044144 0.369102 -0.006061 0.589135 7 C -0.026574 0.340642 -0.047056 -0.027340 0.002318 0.000099 8 H 0.005472 -0.057045 0.002808 0.000678 -0.000168 0.000017 9 C -0.027345 -0.047078 0.340631 -0.026566 0.000099 0.002318 10 H 0.000678 0.002813 -0.057026 0.005472 0.000017 -0.000168 11 H 0.005950 0.000119 0.369025 -0.036211 -0.000128 -0.005896 12 H -0.036224 0.369032 0.000120 0.005950 -0.005899 -0.000128 13 C -0.031477 -0.043315 0.324334 -0.031779 -0.000074 0.003128 14 H 0.000990 0.001167 -0.035450 0.005335 0.000019 -0.000189 15 H 0.002185 0.001581 -0.025634 -0.004835 -0.000019 0.000598 16 C -0.031768 0.324298 -0.043305 -0.031499 0.003130 -0.000074 17 H 0.005331 -0.035482 0.001156 0.000990 -0.000189 0.000019 18 H -0.004823 -0.025605 0.001589 0.002183 0.000594 -0.000019 19 O 0.005836 -0.050835 0.000031 -0.001080 0.000197 -0.000030 20 O -0.001086 0.000021 -0.050838 0.005856 -0.000030 0.000197 21 C -0.000422 -0.000431 -0.000419 -0.000428 -0.000156 -0.000155 22 H 0.000434 -0.000393 -0.000393 0.000435 -0.000003 -0.000003 23 H 0.002001 0.002872 0.002871 0.001975 0.000418 0.000415 7 8 9 10 11 12 1 C -0.026574 0.005472 -0.027345 0.000678 0.005950 -0.036224 2 C 0.340642 -0.057045 -0.047078 0.002813 0.000119 0.369032 3 C -0.047056 0.002808 0.340631 -0.057026 0.369025 0.000120 4 C -0.027340 0.000678 -0.026566 0.005472 -0.036211 0.005950 5 H 0.002318 -0.000168 0.000099 0.000017 -0.000128 -0.005899 6 H 0.000099 0.000017 0.002318 -0.000168 -0.005896 -0.000128 7 C 4.900569 0.365950 0.324470 -0.032280 0.005008 -0.035650 8 H 0.365950 0.615825 -0.032283 -0.004909 -0.000145 -0.003870 9 C 0.324470 -0.032283 4.900676 0.365933 -0.035640 0.005012 10 H -0.032280 -0.004909 0.365933 0.615843 -0.003872 -0.000145 11 H 0.005008 -0.000145 -0.035640 -0.003872 0.605008 0.000002 12 H -0.035650 -0.003870 0.005012 -0.000145 0.000002 0.604999 13 C -0.015260 0.000282 -0.036212 0.000337 -0.035484 0.005141 14 H 0.001405 -0.000350 -0.004643 0.005091 -0.001915 -0.000145 15 H 0.000212 0.000020 0.003857 -0.000217 -0.002444 -0.000131 16 C -0.036226 0.000321 -0.015264 0.000281 0.005143 -0.035472 17 H -0.004656 0.005113 0.001410 -0.000351 -0.000145 -0.001906 18 H 0.003855 -0.000217 0.000212 0.000020 -0.000131 -0.002451 19 O 0.239142 -0.042982 -0.036106 0.002220 -0.000059 0.000563 20 O -0.036080 0.002222 0.239116 -0.042987 0.000561 -0.000059 21 C -0.054746 0.006336 -0.054770 0.006332 -0.000357 -0.000358 22 H 0.003496 0.000140 0.003491 0.000141 -0.000002 -0.000002 23 H 0.000781 -0.000474 0.000797 -0.000474 0.000105 0.000106 13 14 15 16 17 18 1 C -0.031477 0.000990 0.002185 -0.031768 0.005331 -0.004823 2 C -0.043315 0.001167 0.001581 0.324298 -0.035482 -0.025605 3 C 0.324334 -0.035450 -0.025634 -0.043305 0.001156 0.001589 4 C -0.031779 0.005335 -0.004835 -0.031499 0.000990 0.002183 5 H -0.000074 0.000019 -0.000019 0.003130 -0.000189 0.000594 6 H 0.003128 -0.000189 0.000598 -0.000074 0.000019 -0.000019 7 C -0.015260 0.001405 0.000212 -0.036226 -0.004656 0.003855 8 H 0.000282 -0.000350 0.000020 0.000321 0.005113 -0.000217 9 C -0.036212 -0.004643 0.003857 -0.015264 0.001410 0.000212 10 H 0.000337 0.005091 -0.000217 0.000281 -0.000351 0.000020 11 H -0.035484 -0.001915 -0.002444 0.005143 -0.000145 -0.000131 12 H 0.005141 -0.000145 -0.000131 -0.035472 -0.001906 -0.002451 13 C 5.119508 0.360628 0.365784 0.350674 -0.033264 -0.031493 14 H 0.360628 0.608077 -0.037339 -0.033264 -0.008949 0.004488 15 H 0.365784 -0.037339 0.590347 -0.031505 0.004492 -0.010913 16 C 0.350674 -0.033264 -0.031505 5.119586 0.360642 0.365781 17 H -0.033264 -0.008949 0.004492 0.360642 0.608093 -0.037340 18 H -0.031493 0.004488 -0.010913 0.365781 -0.037340 0.590295 19 O 0.000216 0.000001 0.000001 0.002985 0.000057 -0.000063 20 O 0.002985 0.000057 -0.000063 0.000216 0.000001 0.000001 21 C -0.000067 -0.000004 0.000002 -0.000067 -0.000004 0.000002 22 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000109 -0.000003 0.000002 -0.000109 -0.000003 0.000002 19 20 21 22 23 1 C 0.005836 -0.001086 -0.000422 0.000434 0.002001 2 C -0.050835 0.000021 -0.000431 -0.000393 0.002872 3 C 0.000031 -0.050838 -0.000419 -0.000393 0.002871 4 C -0.001080 0.005856 -0.000428 0.000435 0.001975 5 H 0.000197 -0.000030 -0.000156 -0.000003 0.000418 6 H -0.000030 0.000197 -0.000155 -0.000003 0.000415 7 C 0.239142 -0.036080 -0.054746 0.003496 0.000781 8 H -0.042982 0.002222 0.006336 0.000140 -0.000474 9 C -0.036106 0.239116 -0.054770 0.003491 0.000797 10 H 0.002220 -0.042987 0.006332 0.000141 -0.000474 11 H -0.000059 0.000561 -0.000357 -0.000002 0.000105 12 H 0.000563 -0.000059 -0.000358 -0.000002 0.000106 13 C 0.000216 0.002985 -0.000067 0.000013 -0.000109 14 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 15 H 0.000001 -0.000063 0.000002 0.000000 0.000002 16 C 0.002985 0.000216 -0.000067 0.000013 -0.000109 17 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 18 H -0.000063 0.000001 0.000002 0.000000 0.000002 19 O 8.276340 -0.048511 0.254614 -0.033395 -0.049087 20 O -0.048511 8.276344 0.254623 -0.033402 -0.049100 21 C 0.254614 0.254623 4.664804 0.363682 0.353350 22 H -0.033395 -0.033402 0.363682 0.608357 -0.058086 23 H -0.049087 -0.049100 0.353350 -0.058086 0.656813 Mulliken charges: 1 1 C -0.115235 2 C -0.143887 3 C -0.143877 4 C -0.115177 5 H 0.133422 6 H 0.133428 7 C 0.127922 8 H 0.137260 9 C 0.127884 10 H 0.137253 11 H 0.131509 12 H 0.131516 13 C -0.274496 14 H 0.134994 15 H 0.144020 16 C -0.274517 17 H 0.134987 18 H 0.144033 19 O -0.520055 20 O -0.520042 21 C 0.208640 22 H 0.145479 23 H 0.134938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018187 2 C -0.012371 3 C -0.012368 4 C 0.018251 7 C 0.265182 9 C 0.265138 13 C 0.004518 16 C 0.004503 19 O -0.520055 20 O -0.520042 21 C 0.489057 Electronic spatial extent (au): = 1341.6068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7056 Y= 0.0001 Z= 0.1959 Tot= 1.7168 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1484 YY= -66.7144 ZZ= -61.9969 XY= -0.0010 XZ= 2.0675 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1952 YY= -1.7612 ZZ= 2.9563 XY= -0.0010 XZ= 2.0675 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7997 YYY= -0.0035 ZZZ= -1.9816 XYY= -6.9875 XXY= -0.0072 XXZ= 3.5962 XZZ= 5.4105 YZZ= 0.0013 YYZ= 1.8699 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8977 YYYY= -449.8745 ZZZZ= -349.8513 XXXY= -0.0264 XXXZ= 5.3304 YYYX= 0.0105 YYYZ= -0.0074 ZZZX= -2.1461 ZZZY= 0.0059 XXYY= -251.4319 XXZZ= -221.3341 YYZZ= -127.8373 XXYZ= -0.0002 YYXZ= -1.2590 ZZXY= 0.0046 N-N= 6.733964392978D+02 E-N=-2.512011657397D+03 KE= 4.958023777965D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143386 29.026977 2 O -19.143381 29.026843 3 O -10.270619 15.889596 4 O -10.239832 15.887624 5 O -10.239653 15.895885 6 O -10.194624 15.894548 7 O -10.194593 15.886514 8 O -10.189194 15.882903 9 O -10.189003 15.889558 10 O -10.184165 15.875333 11 O -10.183329 15.888556 12 O -1.062258 2.255807 13 O -0.975030 2.721631 14 O -0.862048 1.367257 15 O -0.749311 1.503062 16 O -0.749011 1.588147 17 O -0.740854 1.500392 18 O -0.635668 1.702880 19 O -0.608712 1.633415 20 O -0.593025 1.371592 21 O -0.591996 1.504900 22 O -0.525707 0.966598 23 O -0.496514 1.162407 24 O -0.496076 1.535628 25 O -0.476906 1.404731 26 O -0.461091 1.153846 27 O -0.430362 1.516091 28 O -0.424544 1.176470 29 O -0.412458 1.269177 30 O -0.399813 1.305230 31 O -0.388181 1.491771 32 O -0.380010 1.268668 33 O -0.375248 1.495947 34 O -0.349135 1.575426 35 O -0.341682 1.545952 36 O -0.317041 2.238052 37 O -0.306477 1.453721 38 O -0.304410 1.567357 39 O -0.263279 1.625427 40 O -0.254045 2.189453 41 O -0.232326 1.765818 42 V 0.014676 1.386282 43 V 0.076418 0.914733 44 V 0.090384 1.350083 45 V 0.118454 0.915332 46 V 0.120889 1.818641 47 V 0.138028 1.107222 48 V 0.138632 1.077583 49 V 0.140893 1.173905 50 V 0.159262 1.440071 51 V 0.160341 1.268234 52 V 0.164325 1.640295 53 V 0.181120 1.309681 54 V 0.183458 1.195500 55 V 0.193312 1.293663 56 V 0.203023 1.864567 57 V 0.209752 1.606980 58 V 0.220298 1.615493 59 V 0.225144 1.275093 60 V 0.232639 2.130388 61 V 0.239176 1.404655 62 V 0.253611 1.723409 63 V 0.287093 2.017999 64 V 0.305844 2.090445 65 V 0.343207 1.933209 66 V 0.408013 2.412831 67 V 0.412407 1.916121 68 V 0.482736 1.607475 69 V 0.506907 2.122256 70 V 0.526611 1.947678 71 V 0.533412 1.862918 72 V 0.535187 2.535865 73 V 0.560503 2.155064 74 V 0.565122 2.153880 75 V 0.580659 1.930339 76 V 0.598600 2.466366 77 V 0.604600 2.212127 78 V 0.615490 2.524559 79 V 0.636337 2.137095 80 V 0.642308 2.752010 81 V 0.655583 2.567061 82 V 0.685612 2.595696 83 V 0.686635 2.198877 84 V 0.706721 2.310118 85 V 0.731012 2.093315 86 V 0.748712 2.238922 87 V 0.792504 2.422637 88 V 0.804179 2.458970 89 V 0.819143 2.390464 90 V 0.821423 2.792987 91 V 0.840750 2.596653 92 V 0.842301 2.616964 93 V 0.850324 2.702007 94 V 0.852749 2.619616 95 V 0.859691 2.395462 96 V 0.867706 2.727318 97 V 0.885365 2.435785 98 V 0.891070 2.855389 99 V 0.900769 2.620397 100 V 0.915178 2.574384 101 V 0.933383 2.637111 102 V 0.947333 2.711135 103 V 0.952838 2.742677 104 V 0.972184 2.645996 105 V 0.983191 2.471892 106 V 1.016679 2.588814 107 V 1.062627 2.432010 108 V 1.108856 2.953081 109 V 1.115702 2.581605 110 V 1.144362 2.618311 111 V 1.173008 2.460495 112 V 1.190623 2.700823 113 V 1.213673 2.298529 114 V 1.262714 2.376091 115 V 1.283055 2.652514 116 V 1.303430 2.448973 117 V 1.394029 2.980742 118 V 1.394206 2.861427 119 V 1.478256 2.625465 120 V 1.489909 2.640274 121 V 1.509196 2.693515 122 V 1.585230 2.838688 123 V 1.621981 2.816921 124 V 1.643427 2.806078 125 V 1.684736 2.915575 126 V 1.704405 2.921099 127 V 1.708149 3.022710 128 V 1.710725 3.001605 129 V 1.748968 3.081531 130 V 1.752935 3.012475 131 V 1.760285 3.012099 132 V 1.804233 3.119661 133 V 1.827096 3.128658 134 V 1.830376 3.007645 135 V 1.863260 3.133610 136 V 1.867515 3.528738 137 V 1.921838 3.403148 138 V 1.954426 3.383313 139 V 1.962513 3.271065 140 V 1.965824 3.689369 141 V 1.984603 3.644395 142 V 2.026439 3.627304 143 V 2.033198 3.577587 144 V 2.059650 3.696904 145 V 2.061048 3.435779 146 V 2.101075 3.471380 147 V 2.103567 3.448359 148 V 2.135303 3.676435 149 V 2.209522 3.849330 150 V 2.219974 3.608185 151 V 2.227663 3.693915 152 V 2.240395 3.930895 153 V 2.270707 3.666231 154 V 2.290023 3.603327 155 V 2.300615 3.685644 156 V 2.360593 3.795631 157 V 2.393729 3.832430 158 V 2.404841 3.767066 159 V 2.435942 3.868969 160 V 2.438782 3.878938 161 V 2.467954 3.905219 162 V 2.477914 3.933300 163 V 2.542183 4.019601 164 V 2.594148 4.087552 165 V 2.614411 4.250439 166 V 2.657479 4.208738 167 V 2.662993 4.129281 168 V 2.693707 4.168625 169 V 2.695759 4.199924 170 V 2.700887 4.188466 171 V 2.748123 4.372095 172 V 2.776052 4.305946 173 V 2.842133 4.448629 174 V 2.868862 4.656483 175 V 2.892119 4.605446 176 V 2.927034 4.640274 177 V 2.974191 4.520267 178 V 3.134845 5.056771 179 V 4.000778 10.711673 180 V 4.173390 10.585958 181 V 4.180483 10.210175 182 V 4.268634 10.215747 183 V 4.300130 10.339448 184 V 4.429572 10.540841 185 V 4.431791 10.745608 186 V 4.564307 10.571648 187 V 4.566308 10.657345 188 V 4.719010 11.136178 189 V 4.982345 11.914955 Total kinetic energy from orbitals= 4.958023777965D+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 -0.000487343 0.002979431 -0.006769092 2 6 0.001178900 -0.001532967 -0.004330716 3 6 0.001106636 0.001520805 -0.004311752 4 6 -0.000475984 -0.002977632 -0.006823066 5 1 -0.000510969 0.000153786 0.007333000 6 1 -0.000529890 -0.000141571 0.007344221 7 6 -0.013450659 -0.006237216 0.003704024 8 1 0.006651468 0.005484916 0.005093387 9 6 -0.013406682 0.006297381 0.003718207 10 1 0.006657191 -0.005502385 0.005114201 11 1 -0.000215679 -0.008753119 -0.001306375 12 1 -0.000210299 0.008724438 -0.001336813 13 6 0.008737452 0.008388820 -0.000720495 14 1 -0.001660089 -0.000839393 0.002906285 15 1 -0.005086610 -0.001281409 -0.003101766 16 6 0.008661903 -0.008397150 -0.000717593 17 1 -0.001647732 0.000847328 0.002917564 18 1 -0.005055105 0.001274090 -0.003066526 19 8 -0.002120843 0.012038389 0.005390592 20 8 -0.002090176 -0.012021371 0.005375384 21 6 0.020144136 -0.000029329 -0.023128892 22 1 0.001501291 -0.000001172 0.008211755 23 1 -0.007690915 0.000005330 -0.001495533 ------------------------------------------------------------------- Cartesian Forces: Max 0.023128892 RMS 0.006490265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014004878 RMS 0.002958488 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01318 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07307 Eigenvalues --- 0.07635 0.07750 0.07844 0.07857 0.08367 Eigenvalues --- 0.08526 0.08781 0.09458 0.10153 0.10228 Eigenvalues --- 0.11382 0.11859 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18436 0.20528 0.23537 0.24178 Eigenvalues --- 0.25530 0.25753 0.27100 0.27427 0.28071 Eigenvalues --- 0.30084 0.32905 0.32910 0.33018 0.33023 Eigenvalues --- 0.33192 0.33201 0.33378 0.33380 0.33789 Eigenvalues --- 0.33882 0.35847 0.36045 0.36214 0.36216 Eigenvalues --- 0.39011 0.39103 0.50963 RFO step: Lambda=-7.58555373D-03 EMin= 3.63923847D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03174139 RMS(Int)= 0.00079085 Iteration 2 RMS(Cart)= 0.00076008 RMS(Int)= 0.00031422 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86173 -0.00007 0.00000 -0.00162 -0.00176 2.85998 R2 2.53476 -0.00471 0.00000 -0.00998 -0.01032 2.52444 R3 2.03749 0.00583 0.00000 0.01577 0.01577 2.05326 R4 2.93507 -0.00281 0.00000 -0.01011 -0.01000 2.92507 R5 2.09210 -0.00877 0.00000 -0.02604 -0.02604 2.06606 R6 2.93766 0.00089 0.00000 0.00458 0.00458 2.94223 R7 2.86185 -0.00010 0.00000 -0.00170 -0.00183 2.86002 R8 2.93534 -0.00286 0.00000 -0.01035 -0.01023 2.92511 R9 2.09218 -0.00879 0.00000 -0.02612 -0.02612 2.06605 R10 2.93747 0.00092 0.00000 0.00468 0.00468 2.94215 R11 2.03745 0.00584 0.00000 0.01580 0.01580 2.05325 R12 2.09012 -0.00676 0.00000 -0.02001 -0.02001 2.07011 R13 2.94563 -0.00411 0.00000 -0.01640 -0.01622 2.92941 R14 2.72867 -0.00604 0.00000 -0.01537 -0.01541 2.71326 R15 2.09020 -0.00678 0.00000 -0.02009 -0.02009 2.07011 R16 2.72882 -0.00607 0.00000 -0.01544 -0.01549 2.71333 R17 2.08390 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R18 2.08716 -0.00603 0.00000 -0.01776 -0.01776 2.06940 R19 2.92244 0.00294 0.00000 0.01429 0.01427 2.93671 R20 2.08393 -0.00318 0.00000 -0.00932 -0.00932 2.07461 R21 2.08700 -0.00598 0.00000 -0.01762 -0.01762 2.06939 R22 2.72108 -0.01400 0.00000 -0.03411 -0.03396 2.68712 R23 2.72098 -0.01398 0.00000 -0.03404 -0.03390 2.68708 R24 2.07529 -0.00352 0.00000 -0.01017 -0.01017 2.06512 R25 2.07687 -0.00299 0.00000 -0.00865 -0.00865 2.06822 A1 2.00116 -0.00010 0.00000 -0.00598 -0.00595 1.99522 A2 2.07704 0.00461 0.00000 0.03019 0.03017 2.10721 A3 2.20498 -0.00451 0.00000 -0.02421 -0.02423 2.18075 A4 1.90144 -0.00121 0.00000 0.00079 0.00085 1.90229 A5 1.95844 0.00058 0.00000 0.00300 0.00291 1.96134 A6 1.87237 0.00146 0.00000 0.01385 0.01386 1.88622 A7 1.92737 -0.00051 0.00000 -0.01257 -0.01264 1.91473 A8 1.85027 0.00146 0.00000 0.00689 0.00678 1.85705 A9 1.94972 -0.00170 0.00000 -0.01089 -0.01087 1.93885 A10 1.90120 -0.00120 0.00000 0.00086 0.00093 1.90213 A11 1.95858 0.00058 0.00000 0.00291 0.00282 1.96140 A12 1.87212 0.00146 0.00000 0.01396 0.01397 1.88609 A13 1.92731 -0.00052 0.00000 -0.01258 -0.01265 1.91466 A14 1.85071 0.00146 0.00000 0.00677 0.00666 1.85737 A15 1.94969 -0.00169 0.00000 -0.01085 -0.01083 1.93886 A16 2.00102 -0.00009 0.00000 -0.00590 -0.00587 1.99515 A17 2.20511 -0.00452 0.00000 -0.02429 -0.02431 2.18080 A18 2.07705 0.00461 0.00000 0.03019 0.03018 2.10723 A19 1.95570 -0.00293 0.00000 -0.03981 -0.04125 1.91446 A20 1.91420 0.00012 0.00000 -0.00344 -0.00355 1.91065 A21 1.94913 0.00291 0.00000 0.03656 0.03646 1.98558 A22 1.99381 -0.00023 0.00000 -0.02951 -0.03082 1.96298 A23 1.81353 0.00194 0.00000 0.04139 0.04217 1.85571 A24 1.83190 -0.00145 0.00000 0.00242 0.00218 1.83407 A25 1.91425 0.00014 0.00000 -0.00343 -0.00354 1.91071 A26 1.95575 -0.00293 0.00000 -0.03973 -0.04117 1.91458 A27 1.94891 0.00290 0.00000 0.03651 0.03641 1.98531 A28 1.99393 -0.00024 0.00000 -0.02958 -0.03089 1.96305 A29 1.83188 -0.00146 0.00000 0.00242 0.00218 1.83406 A30 1.81352 0.00195 0.00000 0.04142 0.04220 1.85573 A31 1.92607 -0.00036 0.00000 -0.01048 -0.01053 1.91554 A32 1.90640 0.00021 0.00000 0.00167 0.00172 1.90812 A33 1.91817 -0.00161 0.00000 -0.01084 -0.01085 1.90732 A34 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85833 A35 1.93437 0.00067 0.00000 0.00214 0.00203 1.93640 A36 1.92457 0.00121 0.00000 0.01302 0.01297 1.93753 A37 1.91809 -0.00160 0.00000 -0.01078 -0.01079 1.90730 A38 1.92579 -0.00036 0.00000 -0.01046 -0.01050 1.91529 A39 1.90662 0.00021 0.00000 0.00166 0.00172 1.90833 A40 1.93437 0.00067 0.00000 0.00210 0.00198 1.93636 A41 1.92469 0.00120 0.00000 0.01298 0.01293 1.93761 A42 1.85324 -0.00006 0.00000 0.00516 0.00512 1.85836 A43 1.90028 -0.00075 0.00000 -0.01072 -0.01049 1.88979 A44 1.90036 -0.00074 0.00000 -0.01073 -0.01050 1.88986 A45 1.85505 0.00458 0.00000 0.02630 0.02598 1.88103 A46 1.87271 0.00102 0.00000 0.01705 0.01638 1.88908 A47 1.91529 0.00087 0.00000 0.00908 0.00880 1.92409 A48 1.87274 0.00102 0.00000 0.01709 0.01642 1.88916 A49 1.91534 0.00086 0.00000 0.00902 0.00874 1.92408 A50 2.02479 -0.00733 0.00000 -0.07043 -0.07042 1.95437 D1 -0.98942 -0.00082 0.00000 -0.00801 -0.00804 -0.99746 D2 -3.12921 0.00029 0.00000 0.00540 0.00548 -3.12373 D3 1.00625 0.00104 0.00000 0.00760 0.00764 1.01389 D4 2.15184 -0.00088 0.00000 -0.00575 -0.00578 2.14606 D5 0.01205 0.00023 0.00000 0.00766 0.00773 0.01978 D6 -2.13568 0.00098 0.00000 0.00985 0.00990 -2.12578 D7 0.00002 0.00000 0.00000 -0.00012 -0.00011 -0.00010 D8 3.14159 -0.00007 0.00000 0.00229 0.00220 -3.13939 D9 -3.14121 0.00006 0.00000 -0.00258 -0.00249 3.13948 D10 0.00036 0.00000 0.00000 -0.00018 -0.00018 0.00019 D11 -3.11158 -0.00159 0.00000 -0.06306 -0.06241 3.10919 D12 0.93813 0.00087 0.00000 0.00942 0.00937 0.94750 D13 -1.08508 0.00086 0.00000 -0.01303 -0.01316 -1.09824 D14 -0.95321 -0.00201 0.00000 -0.06707 -0.06649 -1.01971 D15 3.09649 0.00045 0.00000 0.00541 0.00530 3.10179 D16 1.07328 0.00043 0.00000 -0.01703 -0.01724 1.05604 D17 1.16162 -0.00345 0.00000 -0.08305 -0.08251 1.07911 D18 -1.07186 -0.00100 0.00000 -0.01057 -0.01072 -1.08258 D19 -3.09507 -0.00101 0.00000 -0.03302 -0.03326 -3.12833 D20 -0.95511 -0.00017 0.00000 -0.00517 -0.00522 -0.96033 D21 -3.09342 0.00030 0.00000 0.00638 0.00621 -3.08721 D22 1.15868 0.00045 0.00000 0.00516 0.00503 1.16371 D23 1.07461 -0.00015 0.00000 0.00567 0.00589 1.08050 D24 -1.06369 0.00032 0.00000 0.01722 0.01731 -1.04638 D25 -3.09478 0.00047 0.00000 0.01599 0.01614 -3.07864 D26 -3.10821 -0.00082 0.00000 -0.01144 -0.01132 -3.11953 D27 1.03667 -0.00035 0.00000 0.00011 0.00011 1.03678 D28 -0.99442 -0.00020 0.00000 -0.00112 -0.00106 -0.99549 D29 0.98943 0.00083 0.00000 0.00818 0.00821 0.99764 D30 -2.15215 0.00089 0.00000 0.00597 0.00600 -2.14615 D31 3.12907 -0.00028 0.00000 -0.00524 -0.00532 3.12375 D32 -0.01251 -0.00022 0.00000 -0.00746 -0.00753 -0.02003 D33 -1.00650 -0.00103 0.00000 -0.00737 -0.00742 -1.01392 D34 2.13511 -0.00097 0.00000 -0.00959 -0.00963 2.12548 D35 -0.93873 -0.00087 0.00000 -0.00919 -0.00915 -0.94788 D36 3.11073 0.00159 0.00000 0.06332 0.06268 -3.10978 D37 1.08436 -0.00085 0.00000 0.01323 0.01336 1.09773 D38 -3.09707 -0.00044 0.00000 -0.00512 -0.00501 -3.10208 D39 0.95239 0.00202 0.00000 0.06739 0.06682 1.01921 D40 -1.07398 -0.00043 0.00000 0.01729 0.01750 -1.05648 D41 1.07108 0.00101 0.00000 0.01090 0.01104 1.08213 D42 -1.16264 0.00346 0.00000 0.08342 0.08287 -1.07976 D43 3.09418 0.00102 0.00000 0.03332 0.03356 3.12774 D44 3.09458 -0.00030 0.00000 -0.00667 -0.00649 3.08808 D45 -1.15752 -0.00045 0.00000 -0.00546 -0.00533 -1.16284 D46 0.95604 0.00017 0.00000 0.00489 0.00494 0.96098 D47 1.06503 -0.00033 0.00000 -0.01759 -0.01769 1.04735 D48 3.09612 -0.00048 0.00000 -0.01637 -0.01652 3.07961 D49 -1.07351 0.00014 0.00000 -0.00603 -0.00625 -1.07976 D50 -1.03552 0.00034 0.00000 -0.00041 -0.00041 -1.03592 D51 0.99558 0.00019 0.00000 0.00081 0.00076 0.99633 D52 3.10913 0.00081 0.00000 0.01115 0.01102 3.12016 D53 0.00041 -0.00001 0.00000 -0.00018 -0.00018 0.00023 D54 2.21275 -0.00402 0.00000 -0.07970 -0.07936 2.13339 D55 -2.09557 -0.00268 0.00000 -0.04289 -0.04276 -2.13833 D56 -2.21173 0.00401 0.00000 0.07939 0.07905 -2.13269 D57 0.00061 0.00000 0.00000 -0.00013 -0.00013 0.00048 D58 1.97548 0.00134 0.00000 0.03668 0.03646 2.01194 D59 2.09663 0.00267 0.00000 0.04259 0.04246 2.13908 D60 -1.97422 -0.00134 0.00000 -0.03694 -0.03672 -2.01094 D61 0.00065 0.00000 0.00000 -0.00013 -0.00013 0.00052 D62 1.81344 0.00153 0.00000 0.03087 0.03098 1.84442 D63 -2.35832 0.00075 0.00000 0.02779 0.02855 -2.32978 D64 -0.25941 0.00073 0.00000 0.01442 0.01415 -0.24526 D65 -1.81444 -0.00154 0.00000 -0.03065 -0.03076 -1.84520 D66 0.25835 -0.00073 0.00000 -0.01421 -0.01394 0.24441 D67 2.35740 -0.00075 0.00000 -0.02764 -0.02840 2.32900 D68 -0.00059 0.00000 0.00000 0.00017 0.00016 -0.00043 D69 2.13262 -0.00109 0.00000 -0.01893 -0.01892 2.11370 D70 -2.10350 0.00000 0.00000 -0.00326 -0.00320 -2.10670 D71 -2.13421 0.00109 0.00000 0.01931 0.01930 -2.11492 D72 -0.00099 0.00000 0.00000 0.00021 0.00021 -0.00078 D73 2.04607 0.00109 0.00000 0.01588 0.01593 2.06200 D74 2.10201 0.00001 0.00000 0.00358 0.00352 2.10553 D75 -2.04795 -0.00108 0.00000 -0.01551 -0.01556 -2.06352 D76 -0.00089 0.00000 0.00000 0.00016 0.00016 -0.00073 D77 0.42524 0.00031 0.00000 -0.01686 -0.01670 0.40854 D78 2.42450 0.00414 0.00000 0.02312 0.02353 2.44802 D79 -1.64471 -0.00377 0.00000 -0.04730 -0.04746 -1.69218 D80 -0.42479 -0.00032 0.00000 0.01677 0.01661 -0.40819 D81 -2.42403 -0.00414 0.00000 -0.02319 -0.02359 -2.44762 D82 1.64512 0.00377 0.00000 0.04725 0.04741 1.69253 Item Value Threshold Converged? Maximum Force 0.014005 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.175711 0.001800 NO RMS Displacement 0.031783 0.001200 NO Predicted change in Energy=-4.129779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621813 -0.666906 1.485758 2 6 0 0.729185 -1.291118 0.111234 3 6 0 0.729755 1.291121 0.109358 4 6 0 0.622036 0.668972 1.484815 5 1 0 0.554093 -1.288672 2.374232 6 1 0 0.554694 1.292057 2.372389 7 6 0 -0.435305 -0.775512 -0.768563 8 1 0 -0.349729 -1.194845 -1.776959 9 6 0 -0.435077 0.774664 -0.769523 10 1 0 -0.349859 1.192786 -1.778453 11 1 0 0.709084 2.383689 0.143895 12 1 0 0.708119 -2.383626 0.147450 13 6 0 2.041834 0.776276 -0.551986 14 1 0 2.120526 1.168230 -1.574442 15 1 0 2.903345 1.168946 -0.001705 16 6 0 2.041347 -0.777766 -0.551209 17 1 0 2.118993 -1.170746 -1.573353 18 1 0 2.902982 -1.170506 -0.001186 19 8 0 -1.734795 -1.148678 -0.285264 20 8 0 -1.734244 1.148800 -0.285991 21 6 0 -2.343484 0.000403 0.290140 22 1 0 -3.401346 0.000524 0.015971 23 1 0 -2.201621 0.000721 1.375364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513435 0.000000 3 C 2.395829 2.582239 0.000000 4 C 1.335878 2.395863 1.513458 0.000000 5 H 1.086539 2.269763 3.437418 2.151290 0.000000 6 H 2.151315 3.437450 2.269792 1.086535 2.580731 7 C 2.492240 1.547879 2.529641 2.877885 3.334578 8 H 3.444987 2.176832 3.302046 3.880375 4.249481 9 C 2.877748 2.529564 1.547900 2.492128 3.888318 10 H 3.880422 3.302277 2.176940 3.444979 4.921337 11 H 3.333818 3.675007 1.093309 2.178509 4.299380 12 H 2.178450 1.093311 3.675007 3.333813 2.486203 13 C 2.872566 2.537130 1.556917 2.485136 3.878162 14 H 3.870231 3.290248 2.187357 3.442933 4.907353 15 H 3.284553 3.285063 2.179851 2.768408 4.147764 16 C 2.485278 1.556962 2.537107 2.872784 3.321319 17 H 3.442900 2.187210 3.289724 3.870121 4.248087 18 H 2.769178 2.180041 3.285534 3.285512 3.342732 19 O 2.987010 2.499740 3.490323 3.462901 3.511628 20 O 3.462209 3.489910 2.499570 2.986310 4.272534 21 C 3.266158 3.337863 3.338178 3.266274 3.794879 22 H 4.334921 4.328822 4.329013 4.334966 4.782146 23 H 2.903393 3.443326 3.443962 2.903718 3.202223 6 7 8 9 10 6 H 0.000000 7 C 3.888512 0.000000 8 H 4.921357 1.095457 0.000000 9 C 3.334510 1.550176 2.213860 0.000000 10 H 4.249418 2.213905 2.387632 1.095457 0.000000 11 H 2.486299 3.481775 4.197221 2.175408 2.497004 12 H 4.299365 2.175438 2.497117 3.481742 4.197516 13 C 3.321082 2.931070 3.332484 2.486446 2.719908 14 H 4.247898 3.310566 3.424515 2.708117 2.478917 15 H 3.341801 3.938981 4.395626 3.448197 3.706850 16 C 3.878367 2.486173 2.719129 2.930934 3.332727 17 H 4.907271 2.707089 2.477221 3.309688 3.423972 18 H 4.148799 3.448050 3.705953 3.939119 4.395998 19 O 4.273414 1.435795 2.036098 2.371290 3.103243 20 O 3.510947 2.371306 3.103633 1.435833 2.036148 21 C 3.795203 2.316040 3.110719 2.316114 3.110529 22 H 4.782365 3.164668 3.735756 3.164656 3.735373 23 H 3.202949 2.884239 3.846560 2.884477 3.846635 11 12 13 14 15 11 H 0.000000 12 H 4.767316 0.000000 13 C 2.200965 3.500426 0.000000 14 H 2.534204 4.192313 1.097833 0.000000 15 H 2.512286 4.178759 1.095080 1.756789 0.000000 16 C 3.500413 2.201001 1.554042 2.200040 2.198791 17 H 4.191752 2.534325 2.200009 2.338977 2.925653 18 H 4.179298 2.512205 2.198844 2.925244 2.339452 19 O 4.316751 2.771312 4.247295 4.679054 5.192700 20 O 2.771210 4.316369 3.803721 4.064448 4.646338 21 C 3.875514 3.875078 4.532347 4.976733 5.383296 22 H 4.753049 4.752805 5.527438 5.863789 6.412070 23 H 3.958189 3.957205 4.724730 5.361473 5.414956 16 17 18 19 20 16 C 0.000000 17 H 1.097834 0.000000 18 H 1.095073 1.756800 0.000000 19 O 3.803624 4.063415 4.646520 0.000000 20 O 4.247009 4.678144 5.192702 2.297478 0.000000 21 C 4.532125 4.975730 5.383428 1.421963 1.421941 22 H 5.527236 5.862761 6.412188 2.046655 2.046691 23 H 4.724458 5.360501 5.415130 2.072855 2.072831 21 22 23 21 C 0.000000 22 H 1.092813 0.000000 23 H 1.094457 1.813088 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 -0.630999 0.667099 1.479690 2 6 0 -0.730505 1.291087 0.104472 3 6 0 -0.730882 -1.291152 0.103002 4 6 0 -0.631122 -0.668779 1.478957 5 1 0 -0.568435 1.289011 2.368441 6 1 0 -0.568843 -1.291719 2.367002 7 6 0 0.439063 0.775426 -0.768530 8 1 0 0.359260 1.194593 -1.777468 9 6 0 0.438950 -0.774750 -0.769246 10 1 0 0.359568 -1.193038 -1.778583 11 1 0 -0.710332 -2.383713 0.137829 12 1 0 -0.709726 2.383602 0.140636 13 6 0 -2.039171 -0.776506 -0.565962 14 1 0 -2.111952 -1.168628 -1.588791 15 1 0 -2.903805 -1.169151 -0.020584 16 6 0 -2.038799 0.777536 -0.565428 17 1 0 -2.110590 1.170349 -1.588063 18 1 0 -2.903611 1.170300 -0.020433 19 8 0 1.735725 1.148761 -0.277821 20 8 0 1.735341 -1.148716 -0.278189 21 6 0 2.341175 -0.000185 0.301256 22 1 0 3.400596 -0.000273 0.033178 23 1 0 2.193071 -0.000342 1.385646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391981 1.1591139 1.0567481 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1596223183 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\Product endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000079 0.003024 -0.000029 Ang= 0.35 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) = -500.585296928 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 -0.000049660 -0.003887038 -0.001268079 2 6 0.000151904 -0.000413935 0.000892970 3 6 0.000122704 0.000407263 0.000898082 4 6 -0.000024931 0.003888251 -0.001292547 5 1 -0.000085656 0.001080502 0.000855638 6 1 -0.000094219 -0.001080423 0.000858880 7 6 -0.005335613 -0.002294443 0.001601212 8 1 0.001174566 0.000396788 -0.000772591 9 6 -0.005332031 0.002311678 0.001620179 10 1 0.001180904 -0.000402720 -0.000774548 11 1 0.000084690 0.000380470 -0.000026229 12 1 0.000082209 -0.000380150 -0.000034157 13 6 0.000739723 0.001058545 -0.000620330 14 1 -0.000561829 -0.000228682 0.000033827 15 1 -0.000687090 -0.000214749 0.000182741 16 6 0.000716492 -0.001063652 -0.000620008 17 1 -0.000547422 0.000228206 0.000034541 18 1 -0.000689274 0.000216290 0.000191859 19 8 0.003059954 0.005451529 0.001053893 20 8 0.003057908 -0.005442999 0.001038573 21 6 0.007245268 -0.000015458 -0.008395025 22 1 -0.002176825 0.000002575 0.002020423 23 1 -0.002031772 0.000002151 0.002520698 ------------------------------------------------------------------- Cartesian Forces: Max 0.008395025 RMS 0.002236190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005035576 RMS 0.000913278 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= -4.39D-03 DEPred=-4.13D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3383D-01 Trust test= 1.06D+00 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01313 0.01619 Eigenvalues --- 0.01864 0.01959 0.02898 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08342 Eigenvalues --- 0.08370 0.08822 0.09282 0.09750 0.10088 Eigenvalues --- 0.11665 0.12083 0.12381 0.15457 0.16000 Eigenvalues --- 0.16860 0.18496 0.20633 0.23436 0.24219 Eigenvalues --- 0.25526 0.25746 0.27034 0.27415 0.28049 Eigenvalues --- 0.30101 0.32002 0.32908 0.32980 0.33020 Eigenvalues --- 0.33185 0.33197 0.33357 0.33379 0.33845 Eigenvalues --- 0.34377 0.34768 0.35907 0.36215 0.36249 Eigenvalues --- 0.38967 0.39044 0.51777 RFO step: Lambda=-5.03290287D-04 EMin= 3.65883613D-03 Quartic linear search produced a step of 0.16971. Iteration 1 RMS(Cart)= 0.00718436 RMS(Int)= 0.00008095 Iteration 2 RMS(Cart)= 0.00004973 RMS(Int)= 0.00006274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85998 -0.00047 -0.00030 -0.00169 -0.00202 2.85796 R2 2.52444 0.00257 -0.00175 0.00620 0.00439 2.52883 R3 2.05326 0.00009 0.00268 -0.00138 0.00129 2.05456 R4 2.92507 -0.00012 -0.00170 0.00084 -0.00084 2.92423 R5 2.06606 0.00038 -0.00442 0.00409 -0.00033 2.06573 R6 2.94223 -0.00009 0.00078 -0.00108 -0.00030 2.94193 R7 2.86002 -0.00048 -0.00031 -0.00170 -0.00203 2.85799 R8 2.92511 -0.00013 -0.00174 0.00080 -0.00092 2.92419 R9 2.06605 0.00038 -0.00443 0.00410 -0.00033 2.06572 R10 2.94215 -0.00008 0.00079 -0.00105 -0.00026 2.94189 R11 2.05325 0.00009 0.00268 -0.00138 0.00130 2.05455 R12 2.07011 0.00065 -0.00340 0.00442 0.00102 2.07113 R13 2.92941 0.00011 -0.00275 0.00520 0.00245 2.93186 R14 2.71326 -0.00503 -0.00262 -0.01305 -0.01568 2.69757 R15 2.07011 0.00065 -0.00341 0.00443 0.00102 2.07113 R16 2.71333 -0.00504 -0.00263 -0.01307 -0.01571 2.69762 R17 2.07460 -0.00015 -0.00158 0.00045 -0.00113 2.07348 R18 2.06940 -0.00053 -0.00301 0.00002 -0.00299 2.06641 R19 2.93671 0.00115 0.00242 0.00267 0.00509 2.94181 R20 2.07461 -0.00015 -0.00158 0.00046 -0.00113 2.07348 R21 2.06939 -0.00052 -0.00299 0.00002 -0.00297 2.06641 R22 2.68712 -0.00398 -0.00576 -0.00935 -0.01507 2.67205 R23 2.68708 -0.00397 -0.00575 -0.00933 -0.01504 2.67204 R24 2.06512 0.00160 -0.00173 0.00659 0.00486 2.06998 R25 2.06822 0.00224 -0.00147 0.00865 0.00718 2.07541 A1 1.99522 -0.00003 -0.00101 0.00276 0.00175 1.99697 A2 2.10721 0.00143 0.00512 0.00591 0.01103 2.11824 A3 2.18075 -0.00140 -0.00411 -0.00867 -0.01278 2.16797 A4 1.90229 -0.00002 0.00014 -0.00148 -0.00132 1.90097 A5 1.96134 -0.00001 0.00049 0.00276 0.00323 1.96458 A6 1.88622 0.00029 0.00235 0.00007 0.00241 1.88863 A7 1.91473 0.00035 -0.00215 0.00403 0.00187 1.91660 A8 1.85705 -0.00084 0.00115 -0.00782 -0.00669 1.85036 A9 1.93885 0.00019 -0.00184 0.00174 -0.00010 1.93876 A10 1.90213 -0.00002 0.00016 -0.00139 -0.00121 1.90091 A11 1.96140 -0.00001 0.00048 0.00272 0.00318 1.96458 A12 1.88609 0.00028 0.00237 0.00011 0.00247 1.88856 A13 1.91466 0.00034 -0.00215 0.00407 0.00191 1.91657 A14 1.85737 -0.00084 0.00113 -0.00796 -0.00686 1.85051 A15 1.93886 0.00019 -0.00184 0.00174 -0.00009 1.93877 A16 1.99515 -0.00002 -0.00100 0.00282 0.00182 1.99697 A17 2.18080 -0.00141 -0.00412 -0.00871 -0.01284 2.16797 A18 2.10723 0.00143 0.00512 0.00589 0.01101 2.11824 A19 1.91446 -0.00037 -0.00700 0.00026 -0.00702 1.90744 A20 1.91065 0.00037 -0.00060 0.00248 0.00186 1.91251 A21 1.98558 0.00006 0.00619 -0.00595 0.00023 1.98581 A22 1.96298 -0.00018 -0.00523 -0.00175 -0.00722 1.95577 A23 1.85571 0.00077 0.00716 0.00742 0.01473 1.87043 A24 1.83407 -0.00065 0.00037 -0.00265 -0.00234 1.83173 A25 1.91071 0.00037 -0.00060 0.00245 0.00183 1.91254 A26 1.91458 -0.00037 -0.00699 0.00022 -0.00704 1.90754 A27 1.98531 0.00006 0.00618 -0.00586 0.00032 1.98563 A28 1.96305 -0.00018 -0.00524 -0.00182 -0.00730 1.95575 A29 1.83406 -0.00065 0.00037 -0.00262 -0.00231 1.83175 A30 1.85573 0.00077 0.00716 0.00744 0.01475 1.87048 A31 1.91554 -0.00019 -0.00179 -0.00211 -0.00391 1.91164 A32 1.90812 -0.00025 0.00029 -0.00360 -0.00330 1.90482 A33 1.90732 0.00017 -0.00184 0.00312 0.00127 1.90859 A34 1.85833 0.00031 0.00087 0.00501 0.00587 1.86420 A35 1.93640 -0.00003 0.00034 -0.00149 -0.00116 1.93524 A36 1.93753 -0.00001 0.00220 -0.00103 0.00116 1.93870 A37 1.90730 0.00017 -0.00183 0.00314 0.00130 1.90860 A38 1.91529 -0.00019 -0.00178 -0.00199 -0.00378 1.91151 A39 1.90833 -0.00025 0.00029 -0.00370 -0.00340 1.90494 A40 1.93636 -0.00003 0.00034 -0.00146 -0.00114 1.93522 A41 1.93761 -0.00001 0.00219 -0.00108 0.00110 1.93872 A42 1.85836 0.00031 0.00087 0.00498 0.00584 1.86419 A43 1.88979 0.00052 -0.00178 0.00358 0.00186 1.89164 A44 1.88986 0.00052 -0.00178 0.00353 0.00181 1.89167 A45 1.88103 0.00033 0.00441 -0.00020 0.00413 1.88516 A46 1.88908 0.00062 0.00278 0.00623 0.00882 1.89791 A47 1.92409 0.00046 0.00149 0.00393 0.00534 1.92943 A48 1.88916 0.00062 0.00279 0.00620 0.00881 1.89796 A49 1.92408 0.00046 0.00148 0.00392 0.00531 1.92940 A50 1.95437 -0.00239 -0.01195 -0.01935 -0.03129 1.92309 D1 -0.99746 0.00044 -0.00136 0.00397 0.00261 -0.99485 D2 -3.12373 0.00003 0.00093 -0.00193 -0.00098 -3.12471 D3 1.01389 -0.00041 0.00130 -0.00600 -0.00469 1.00920 D4 2.14606 0.00042 -0.00098 0.00295 0.00196 2.14802 D5 0.01978 0.00001 0.00131 -0.00295 -0.00163 0.01816 D6 -2.12578 -0.00043 0.00168 -0.00702 -0.00534 -2.13112 D7 -0.00010 0.00000 -0.00002 0.00014 0.00012 0.00003 D8 -3.13939 -0.00003 0.00037 -0.00124 -0.00087 -3.14026 D9 3.13948 0.00003 -0.00042 0.00123 0.00082 3.14030 D10 0.00019 0.00000 -0.00003 -0.00015 -0.00018 0.00001 D11 3.10919 -0.00043 -0.01059 -0.00449 -0.01496 3.09424 D12 0.94750 -0.00020 0.00159 -0.00412 -0.00254 0.94497 D13 -1.09824 0.00033 -0.00223 0.00125 -0.00100 -1.09924 D14 -1.01971 -0.00023 -0.01128 0.00060 -0.01058 -1.03029 D15 3.10179 0.00000 0.00090 0.00096 0.00184 3.10363 D16 1.05604 0.00053 -0.00293 0.00633 0.00338 1.05942 D17 1.07911 -0.00031 -0.01400 0.00031 -0.01359 1.06552 D18 -1.08258 -0.00008 -0.00182 0.00068 -0.00117 -1.08375 D19 -3.12833 0.00045 -0.00564 0.00605 0.00037 -3.12796 D20 -0.96033 0.00026 -0.00089 0.00534 0.00445 -0.95588 D21 -3.08721 0.00032 0.00105 0.00640 0.00742 -3.07978 D22 1.16371 0.00020 0.00085 0.00366 0.00449 1.16820 D23 1.08050 -0.00006 0.00100 -0.00038 0.00066 1.08116 D24 -1.04638 0.00000 0.00294 0.00068 0.00363 -1.04274 D25 -3.07864 -0.00012 0.00274 -0.00206 0.00070 -3.07794 D26 -3.11953 -0.00005 -0.00192 0.00070 -0.00119 -3.12072 D27 1.03678 0.00001 0.00002 0.00176 0.00178 1.03856 D28 -0.99549 -0.00011 -0.00018 -0.00098 -0.00115 -0.99664 D29 0.99764 -0.00044 0.00139 -0.00418 -0.00279 0.99485 D30 -2.14615 -0.00042 0.00102 -0.00288 -0.00186 -2.14801 D31 3.12375 -0.00003 -0.00090 0.00181 0.00089 3.12464 D32 -0.02003 0.00000 -0.00128 0.00311 0.00182 -0.01822 D33 -1.01392 0.00041 -0.00126 0.00588 0.00461 -1.00931 D34 2.12548 0.00043 -0.00163 0.00718 0.00554 2.13102 D35 -0.94788 0.00020 -0.00155 0.00428 0.00274 -0.94514 D36 -3.10978 0.00043 0.01064 0.00479 0.01530 -3.09447 D37 1.09773 -0.00033 0.00227 -0.00101 0.00127 1.09900 D38 -3.10208 0.00000 -0.00085 -0.00084 -0.00166 -3.10375 D39 1.01921 0.00024 0.01134 -0.00033 0.01090 1.03011 D40 -1.05648 -0.00052 0.00297 -0.00613 -0.00313 -1.05961 D41 1.08213 0.00008 0.00187 -0.00049 0.00142 1.08355 D42 -1.07976 0.00031 0.01406 0.00001 0.01398 -1.06579 D43 3.12774 -0.00045 0.00570 -0.00579 -0.00005 3.12768 D44 3.08808 -0.00032 -0.00110 -0.00690 -0.00797 3.08011 D45 -1.16284 -0.00020 -0.00090 -0.00414 -0.00502 -1.16786 D46 0.96098 -0.00026 0.00084 -0.00571 -0.00486 0.95611 D47 1.04735 0.00000 -0.00300 -0.00124 -0.00425 1.04309 D48 3.07961 0.00011 -0.00280 0.00152 -0.00130 3.07830 D49 -1.07976 0.00005 -0.00106 -0.00005 -0.00115 -1.08091 D50 -1.03592 -0.00001 -0.00007 -0.00228 -0.00235 -1.03827 D51 0.99633 0.00010 0.00013 0.00048 0.00060 0.99694 D52 3.12016 0.00004 0.00187 -0.00109 0.00076 3.12091 D53 0.00023 0.00000 -0.00003 -0.00007 -0.00010 0.00013 D54 2.13339 -0.00034 -0.01347 0.00071 -0.01269 2.12070 D55 -2.13833 0.00011 -0.00726 0.00713 -0.00011 -2.13844 D56 -2.13269 0.00034 0.01342 -0.00098 0.01237 -2.12032 D57 0.00048 0.00000 -0.00002 -0.00019 -0.00021 0.00026 D58 2.01194 0.00045 0.00619 0.00622 0.01236 2.02430 D59 2.13908 -0.00011 0.00721 -0.00738 -0.00020 2.13888 D60 -2.01094 -0.00045 -0.00623 -0.00660 -0.01278 -2.02372 D61 0.00052 0.00000 -0.00002 -0.00018 -0.00021 0.00032 D62 1.84442 0.00018 0.00526 0.00006 0.00533 1.84975 D63 -2.32978 0.00029 0.00484 0.00188 0.00688 -2.32290 D64 -0.24526 0.00013 0.00240 0.00210 0.00445 -0.24081 D65 -1.84520 -0.00018 -0.00522 0.00021 -0.00502 -1.85022 D66 0.24441 -0.00012 -0.00237 -0.00181 -0.00412 0.24029 D67 2.32900 -0.00028 -0.00482 -0.00164 -0.00661 2.32239 D68 -0.00043 0.00000 0.00003 0.00025 0.00028 -0.00015 D69 2.11370 -0.00015 -0.00321 -0.00110 -0.00431 2.10940 D70 -2.10670 0.00021 -0.00054 0.00349 0.00296 -2.10374 D71 -2.11492 0.00015 0.00327 0.00179 0.00506 -2.10986 D72 -0.00078 0.00000 0.00004 0.00044 0.00047 -0.00031 D73 2.06200 0.00036 0.00270 0.00503 0.00774 2.06974 D74 2.10553 -0.00020 0.00060 -0.00285 -0.00227 2.10327 D75 -2.06352 -0.00035 -0.00264 -0.00420 -0.00685 -2.07037 D76 -0.00073 0.00000 0.00003 0.00039 0.00041 -0.00032 D77 0.40854 -0.00004 -0.00283 -0.00320 -0.00602 0.40252 D78 2.44802 0.00119 0.00399 0.00727 0.01138 2.45940 D79 -1.69218 -0.00108 -0.00806 -0.01016 -0.01827 -1.71045 D80 -0.40819 0.00004 0.00282 0.00308 0.00588 -0.40230 D81 -2.44762 -0.00119 -0.00400 -0.00740 -0.01152 -2.45914 D82 1.69253 0.00108 0.00805 0.01005 0.01816 1.71069 Item Value Threshold Converged? Maximum Force 0.005036 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.029539 0.001800 NO RMS Displacement 0.007198 0.001200 NO Predicted change in Energy=-3.541431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621819 -0.668186 1.487045 2 6 0 0.728922 -1.294339 0.114558 3 6 0 0.729430 1.294271 0.112790 4 6 0 0.622099 0.670015 1.486139 5 1 0 0.552863 -1.278921 2.383875 6 1 0 0.553408 1.281989 2.382143 7 6 0 -0.433704 -0.776144 -0.765401 8 1 0 -0.334356 -1.188365 -1.776050 9 6 0 -0.433448 0.775329 -0.766359 10 1 0 -0.334228 1.186249 -1.777550 11 1 0 0.709846 2.386726 0.145958 12 1 0 0.708956 -2.386744 0.149212 13 6 0 2.037126 0.777645 -0.555485 14 1 0 2.105159 1.168095 -1.578640 15 1 0 2.898651 1.171060 -0.008919 16 6 0 2.036766 -0.779093 -0.554543 17 1 0 2.104301 -1.170791 -1.577256 18 1 0 2.898278 -1.172267 -0.007778 19 8 0 -1.726864 -1.143908 -0.285579 20 8 0 -1.726352 1.144137 -0.286574 21 6 0 -2.334546 0.000500 0.280476 22 1 0 -3.397979 0.000586 0.017836 23 1 0 -2.213801 0.000970 1.372076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512369 0.000000 3 C 2.398206 2.588610 0.000000 4 C 1.338201 2.398193 1.512383 0.000000 5 H 1.087224 2.276188 3.436614 2.146875 0.000000 6 H 2.146872 3.436598 2.276202 1.087223 2.560910 7 C 2.489839 1.547434 2.531939 2.876722 3.338268 8 H 3.439862 2.171680 3.295882 3.874308 4.254449 9 C 2.876657 2.531925 1.547413 2.489783 3.888023 10 H 3.874343 3.296009 2.171732 3.439872 4.917463 11 H 3.337476 3.681248 1.093134 2.179652 4.297660 12 H 2.179641 1.093137 3.681252 3.337468 2.499071 13 C 2.874969 2.540368 1.556779 2.486386 3.882310 14 H 3.869193 3.290065 2.183915 3.440992 4.909077 15 H 3.287051 3.286512 2.176124 2.769285 4.150975 16 C 2.486455 1.556801 2.540334 2.874992 3.329579 17 H 3.440975 2.183842 3.289841 3.869093 4.255492 18 H 2.769632 2.176228 3.286677 3.287367 3.351470 19 O 2.980741 2.492714 3.483790 3.456433 3.513028 20 O 3.456030 3.483596 2.492568 2.980356 4.265832 21 C 3.262368 3.330011 3.330152 3.262456 3.794514 22 H 4.331813 4.326373 4.326447 4.331867 4.779585 23 H 2.915772 3.452361 3.452686 2.915983 3.211898 6 7 8 9 10 6 H 0.000000 7 C 3.888101 0.000000 8 H 4.917453 1.095997 0.000000 9 C 3.338211 1.551473 2.210292 0.000000 10 H 4.254422 2.210278 2.374614 1.095996 0.000000 11 H 2.499087 3.484542 4.191152 2.176246 2.496221 12 H 4.297648 2.176285 2.496246 3.484546 4.191291 13 C 3.329480 2.926316 3.313443 2.479558 2.698837 14 H 4.255432 3.299583 3.397515 2.694177 2.447550 15 H 3.351066 3.932997 4.375155 3.439943 3.685077 16 C 3.882336 2.479454 2.698482 2.926269 3.313597 17 H 4.908996 2.693757 2.446810 3.299259 3.397378 18 H 4.151326 3.439914 3.684693 3.933061 4.375361 19 O 4.266305 1.427495 2.040235 2.363799 3.097587 20 O 3.512600 2.363830 3.097863 1.427520 2.040292 21 C 3.794667 2.304395 3.105392 2.304430 3.105277 22 H 4.779686 3.162863 3.743985 3.162852 3.743765 23 H 3.212272 2.888159 3.854547 2.888286 3.854585 11 12 13 14 15 11 H 0.000000 12 H 4.773471 0.000000 13 C 2.200644 3.503426 0.000000 14 H 2.531047 4.191866 1.097236 0.000000 15 H 2.508525 4.180640 1.093497 1.758882 0.000000 16 C 3.503402 2.200658 1.556738 2.201134 2.200829 17 H 4.191647 2.531052 2.201121 2.338887 2.928301 18 H 4.180826 2.508532 2.200846 2.928129 2.343328 19 O 4.311515 2.768917 4.234718 4.658515 5.179866 20 O 2.768785 4.311351 3.790830 4.043573 4.633408 21 C 3.870464 3.870280 4.518219 4.952835 5.370318 22 H 4.752295 4.752212 5.520225 5.847764 6.404552 23 H 3.967734 3.967251 4.731712 5.359321 5.423415 16 17 18 19 20 16 C 0.000000 17 H 1.097238 0.000000 18 H 1.093499 1.758881 0.000000 19 O 3.790823 4.043140 4.633564 0.000000 20 O 4.234581 4.658182 5.179831 2.288045 0.000000 21 C 4.518118 4.952419 5.370374 1.413989 1.413984 22 H 5.520143 5.847353 6.404615 2.048061 2.048100 23 H 4.731562 5.358880 5.423452 2.072601 2.072573 21 22 23 21 C 0.000000 22 H 1.095386 0.000000 23 H 1.098258 1.798956 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 -0.629745 0.668710 1.480865 2 6 0 -0.728855 1.294295 0.107519 3 6 0 -0.729023 -1.294315 0.106796 4 6 0 -0.629850 -0.669490 1.480500 5 1 0 -0.566142 1.279817 2.377838 6 1 0 -0.566352 -1.281093 2.377139 7 6 0 0.438992 0.775895 -0.765378 8 1 0 0.345537 1.187694 -1.776761 9 6 0 0.438939 -0.775578 -0.765709 10 1 0 0.345720 -1.186920 -1.777299 11 1 0 -0.709496 -2.386754 0.140521 12 1 0 -0.709231 2.386717 0.141847 13 6 0 -2.032832 -0.778129 -0.569367 14 1 0 -2.094797 -1.169001 -1.592747 15 1 0 -2.897507 -1.171434 -0.027718 16 6 0 -2.032675 0.778609 -0.569054 17 1 0 -2.094245 1.169886 -1.592305 18 1 0 -2.897437 1.171894 -0.027524 19 8 0 1.729261 1.144020 -0.278108 20 8 0 1.729045 -1.144025 -0.278180 21 6 0 2.333749 -0.000081 0.291974 22 1 0 3.398709 -0.000136 0.035593 23 1 0 2.206587 -0.000125 1.382845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388370 1.1641752 1.0614103 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 675.1280229546 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\Product endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000124 -0.000093 -0.000024 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585671107 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 0.000155390 -0.001026026 -0.000227946 2 6 0.000289022 0.000619633 0.000755658 3 6 0.000289372 -0.000620192 0.000763196 4 6 0.000151496 0.001029111 -0.000231962 5 1 -0.000025357 0.000409831 -0.000178659 6 1 -0.000026910 -0.000409235 -0.000178293 7 6 -0.001289726 -0.001187152 0.000408197 8 1 -0.000097463 -0.000151102 -0.000566907 9 6 -0.001295140 0.001189113 0.000416341 10 1 -0.000095001 0.000154037 -0.000567131 11 1 -0.000008392 0.000480639 0.000035827 12 1 -0.000010304 -0.000478739 0.000033777 13 6 -0.000018711 -0.000310566 -0.000026492 14 1 0.000013612 -0.000057310 -0.000164746 15 1 0.000459224 -0.000084292 0.000171411 16 6 -0.000023651 0.000306191 -0.000030358 17 1 0.000020007 0.000057809 -0.000164587 18 1 0.000453780 0.000084052 0.000175703 19 8 0.001054683 0.000988010 -0.000141982 20 8 0.001054803 -0.000990330 -0.000157041 21 6 -0.000239739 -0.000004420 -0.000764362 22 1 -0.000700565 0.000001603 -0.000115555 23 1 -0.000110430 -0.000000664 0.000755910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295140 RMS 0.000526557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838613 RMS 0.000253889 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= -3.74D-04 DEPred=-3.54D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.54D-02 DXNew= 8.4853D-01 2.5630D-01 Trust test= 1.06D+00 RLast= 8.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01271 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04622 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06948 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08389 0.08819 0.09076 0.09865 0.10130 Eigenvalues --- 0.11743 0.12150 0.12375 0.14936 0.16000 Eigenvalues --- 0.16846 0.18518 0.20504 0.23415 0.24227 Eigenvalues --- 0.25536 0.25598 0.27290 0.27651 0.28064 Eigenvalues --- 0.30085 0.32576 0.32908 0.33020 0.33095 Eigenvalues --- 0.33184 0.33197 0.33356 0.33379 0.33844 Eigenvalues --- 0.34076 0.35490 0.35899 0.36215 0.36479 Eigenvalues --- 0.37859 0.39055 0.51523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.19618640D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07364 -0.07364 Iteration 1 RMS(Cart)= 0.00568594 RMS(Int)= 0.00002339 Iteration 2 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85796 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R2 2.52883 0.00035 0.00032 0.00049 0.00081 2.52964 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R4 2.92423 0.00083 -0.00006 0.00326 0.00320 2.92743 R5 2.06573 0.00048 -0.00002 0.00124 0.00122 2.06695 R6 2.94193 0.00045 -0.00002 0.00164 0.00162 2.94355 R7 2.85799 -0.00050 -0.00015 -0.00171 -0.00186 2.85613 R8 2.92419 0.00084 -0.00007 0.00327 0.00320 2.92739 R9 2.06572 0.00048 -0.00002 0.00125 0.00122 2.06695 R10 2.94189 0.00045 -0.00002 0.00167 0.00165 2.94354 R11 2.05455 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R12 2.07113 0.00057 0.00008 0.00159 0.00166 2.07280 R13 2.93186 0.00063 0.00018 0.00269 0.00287 2.93473 R14 2.69757 -0.00072 -0.00115 -0.00201 -0.00317 2.69441 R15 2.07113 0.00057 0.00007 0.00159 0.00167 2.07280 R16 2.69762 -0.00072 -0.00116 -0.00203 -0.00319 2.69443 R17 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R18 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R19 2.94181 -0.00027 0.00038 -0.00131 -0.00093 2.94087 R20 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R21 2.06641 0.00041 -0.00022 0.00114 0.00092 2.06733 R22 2.67205 -0.00006 -0.00111 -0.00045 -0.00155 2.67050 R23 2.67204 -0.00006 -0.00111 -0.00043 -0.00154 2.67050 R24 2.06998 0.00071 0.00036 0.00206 0.00242 2.07239 R25 2.07541 0.00074 0.00053 0.00217 0.00270 2.07811 A1 1.99697 0.00007 0.00013 0.00009 0.00022 1.99720 A2 2.11824 0.00021 0.00081 0.00182 0.00263 2.12087 A3 2.16797 -0.00028 -0.00094 -0.00191 -0.00285 2.16512 A4 1.90097 0.00010 -0.00010 0.00042 0.00033 1.90130 A5 1.96458 0.00001 0.00024 -0.00035 -0.00012 1.96446 A6 1.88863 -0.00017 0.00018 -0.00059 -0.00042 1.88821 A7 1.91660 -0.00010 0.00014 -0.00036 -0.00022 1.91638 A8 1.85036 0.00011 -0.00049 0.00118 0.00068 1.85105 A9 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93855 A10 1.90091 0.00010 -0.00009 0.00043 0.00034 1.90126 A11 1.96458 0.00001 0.00023 -0.00037 -0.00013 1.96444 A12 1.88856 -0.00017 0.00018 -0.00054 -0.00036 1.88820 A13 1.91657 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A14 1.85051 0.00010 -0.00050 0.00111 0.00060 1.85111 A15 1.93877 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A16 1.99697 0.00007 0.00013 0.00009 0.00023 1.99720 A17 2.16797 -0.00028 -0.00095 -0.00190 -0.00285 2.16512 A18 2.11824 0.00021 0.00081 0.00181 0.00262 2.12086 A19 1.90744 0.00001 -0.00052 0.00030 -0.00023 1.90721 A20 1.91251 -0.00016 0.00014 -0.00096 -0.00082 1.91169 A21 1.98581 0.00044 0.00002 0.00316 0.00318 1.98899 A22 1.95577 0.00007 -0.00053 -0.00082 -0.00135 1.95442 A23 1.87043 -0.00010 0.00108 -0.00091 0.00018 1.87061 A24 1.83173 -0.00025 -0.00017 -0.00080 -0.00098 1.83075 A25 1.91254 -0.00016 0.00013 -0.00097 -0.00083 1.91171 A26 1.90754 0.00001 -0.00052 0.00026 -0.00027 1.90727 A27 1.98563 0.00044 0.00002 0.00324 0.00327 1.98890 A28 1.95575 0.00007 -0.00054 -0.00082 -0.00135 1.95440 A29 1.83175 -0.00026 -0.00017 -0.00081 -0.00099 1.83076 A30 1.87048 -0.00010 0.00109 -0.00092 0.00016 1.87064 A31 1.91164 0.00001 -0.00029 0.00041 0.00013 1.91176 A32 1.90482 0.00016 -0.00024 0.00212 0.00188 1.90670 A33 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90864 A34 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A35 1.93524 -0.00003 -0.00009 -0.00096 -0.00105 1.93419 A36 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A37 1.90860 0.00005 0.00010 -0.00004 0.00005 1.90865 A38 1.91151 0.00001 -0.00028 0.00049 0.00021 1.91172 A39 1.90494 0.00016 -0.00025 0.00204 0.00179 1.90673 A40 1.93522 -0.00003 -0.00008 -0.00094 -0.00102 1.93420 A41 1.93872 -0.00022 0.00008 -0.00197 -0.00189 1.93683 A42 1.86419 0.00004 0.00043 0.00049 0.00092 1.86511 A43 1.89164 0.00062 0.00014 0.00437 0.00447 1.89612 A44 1.89167 0.00062 0.00013 0.00436 0.00446 1.89613 A45 1.88516 -0.00062 0.00030 -0.00117 -0.00089 1.88426 A46 1.89791 0.00027 0.00065 0.00134 0.00199 1.89990 A47 1.92943 0.00011 0.00039 0.00008 0.00048 1.92991 A48 1.89796 0.00027 0.00065 0.00133 0.00197 1.89994 A49 1.92940 0.00011 0.00039 0.00010 0.00049 1.92989 A50 1.92309 -0.00013 -0.00230 -0.00163 -0.00393 1.91916 D1 -0.99485 -0.00008 0.00019 -0.00084 -0.00064 -0.99549 D2 -3.12471 -0.00003 -0.00007 -0.00044 -0.00051 -3.12523 D3 1.00920 0.00001 -0.00035 0.00046 0.00012 1.00931 D4 2.14802 -0.00007 0.00014 -0.00216 -0.00201 2.14601 D5 0.01816 -0.00002 -0.00012 -0.00176 -0.00188 0.01627 D6 -2.13112 0.00002 -0.00039 -0.00086 -0.00125 -2.13237 D7 0.00003 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D8 -3.14026 0.00001 -0.00006 -0.00137 -0.00143 3.14149 D9 3.14030 -0.00001 0.00006 0.00132 0.00138 -3.14151 D10 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D11 3.09424 -0.00007 -0.00110 -0.00118 -0.00228 3.09195 D12 0.94497 -0.00005 -0.00019 0.00026 0.00007 0.94504 D13 -1.09924 0.00010 -0.00007 -0.00006 -0.00012 -1.09937 D14 -1.03029 -0.00005 -0.00078 -0.00158 -0.00235 -1.03264 D15 3.10363 -0.00004 0.00014 -0.00013 0.00000 3.10363 D16 1.05942 0.00012 0.00025 -0.00045 -0.00020 1.05922 D17 1.06552 0.00003 -0.00100 -0.00132 -0.00232 1.06320 D18 -1.08375 0.00004 -0.00009 0.00013 0.00004 -1.08371 D19 -3.12796 0.00019 0.00003 -0.00019 -0.00016 -3.12812 D20 -0.95588 0.00001 0.00033 -0.00036 -0.00003 -0.95591 D21 -3.07978 0.00001 0.00055 0.00052 0.00106 -3.07872 D22 1.16820 -0.00012 0.00033 -0.00152 -0.00119 1.16701 D23 1.08116 0.00010 0.00005 0.00045 0.00050 1.08166 D24 -1.04274 0.00010 0.00027 0.00133 0.00159 -1.04115 D25 -3.07794 -0.00004 0.00005 -0.00071 -0.00066 -3.07860 D26 -3.12072 0.00008 -0.00009 0.00062 0.00054 -3.12018 D27 1.03856 0.00008 0.00013 0.00150 0.00163 1.04019 D28 -0.99664 -0.00006 -0.00008 -0.00054 -0.00063 -0.99726 D29 0.99485 0.00008 -0.00021 0.00089 0.00068 0.99553 D30 -2.14801 0.00007 -0.00014 0.00218 0.00204 -2.14597 D31 3.12464 0.00003 0.00007 0.00052 0.00059 3.12522 D32 -0.01822 0.00002 0.00013 0.00181 0.00194 -0.01627 D33 -1.00931 -0.00001 0.00034 -0.00035 -0.00002 -1.00932 D34 2.13102 -0.00002 0.00041 0.00093 0.00134 2.13236 D35 -0.94514 0.00005 0.00020 -0.00022 -0.00002 -0.94516 D36 -3.09447 0.00006 0.00113 0.00125 0.00238 -3.09210 D37 1.09900 -0.00010 0.00009 0.00013 0.00021 1.09921 D38 -3.10375 0.00004 -0.00012 0.00017 0.00005 -3.10370 D39 1.03011 0.00005 0.00080 0.00164 0.00244 1.03255 D40 -1.05961 -0.00012 -0.00023 0.00052 0.00028 -1.05933 D41 1.08355 -0.00004 0.00010 -0.00006 0.00004 1.08359 D42 -1.06579 -0.00003 0.00103 0.00141 0.00244 -1.06335 D43 3.12768 -0.00020 0.00000 0.00029 0.00028 3.12796 D44 3.08011 -0.00001 -0.00059 -0.00073 -0.00132 3.07879 D45 -1.16786 0.00012 -0.00037 0.00130 0.00093 -1.16693 D46 0.95611 -0.00001 -0.00036 0.00021 -0.00015 0.95596 D47 1.04309 -0.00010 -0.00031 -0.00154 -0.00185 1.04124 D48 3.07830 0.00004 -0.00010 0.00050 0.00040 3.07871 D49 -1.08091 -0.00010 -0.00008 -0.00059 -0.00068 -1.08158 D50 -1.03827 -0.00008 -0.00017 -0.00169 -0.00187 -1.04014 D51 0.99694 0.00006 0.00004 0.00034 0.00039 0.99732 D52 3.12091 -0.00008 0.00006 -0.00075 -0.00069 3.12022 D53 0.00013 0.00000 -0.00001 -0.00004 -0.00005 0.00008 D54 2.12070 -0.00005 -0.00093 -0.00092 -0.00186 2.11885 D55 -2.13844 -0.00029 -0.00001 -0.00289 -0.00290 -2.14134 D56 -2.12032 0.00005 0.00091 0.00079 0.00170 -2.11862 D57 0.00026 0.00000 -0.00002 -0.00010 -0.00011 0.00015 D58 2.02430 -0.00023 0.00091 -0.00207 -0.00116 2.02315 D59 2.13888 0.00028 -0.00001 0.00273 0.00272 2.14160 D60 -2.02372 0.00023 -0.00094 0.00185 0.00091 -2.02282 D61 0.00032 0.00000 -0.00002 -0.00012 -0.00014 0.00018 D62 1.84975 -0.00005 0.00039 0.00740 0.00780 1.85755 D63 -2.32290 0.00017 0.00051 0.00912 0.00963 -2.31327 D64 -0.24081 0.00007 0.00033 0.00734 0.00767 -0.23313 D65 -1.85022 0.00005 -0.00037 -0.00723 -0.00760 -1.85782 D66 0.24029 -0.00007 -0.00030 -0.00714 -0.00745 0.23284 D67 2.32239 -0.00017 -0.00049 -0.00893 -0.00942 2.31296 D68 -0.00015 0.00000 0.00002 0.00009 0.00011 -0.00004 D69 2.10940 0.00002 -0.00032 0.00008 -0.00024 2.10916 D70 -2.10374 -0.00009 0.00022 -0.00118 -0.00096 -2.10470 D71 -2.10986 -0.00002 0.00037 0.00021 0.00058 -2.10928 D72 -0.00031 0.00000 0.00003 0.00020 0.00023 -0.00008 D73 2.06974 -0.00011 0.00057 -0.00106 -0.00049 2.06925 D74 2.10327 0.00009 -0.00017 0.00147 0.00130 2.10457 D75 -2.07037 0.00012 -0.00050 0.00146 0.00096 -2.06942 D76 -0.00032 0.00000 0.00003 0.00021 0.00024 -0.00008 D77 0.40252 -0.00028 -0.00044 -0.01285 -0.01329 0.38923 D78 2.45940 -0.00016 0.00084 -0.01119 -0.01035 2.44905 D79 -1.71045 -0.00009 -0.00135 -0.01228 -0.01362 -1.72407 D80 -0.40230 0.00028 0.00043 0.01277 0.01319 -0.38911 D81 -2.45914 0.00016 -0.00085 0.01109 0.01024 -2.44890 D82 1.71069 0.00008 0.00134 0.01219 0.01352 1.72421 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.044814 0.001800 NO RMS Displacement 0.005685 0.001200 NO Predicted change in Energy=-3.046052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627969 -0.668440 1.488380 2 6 0 0.731361 -1.294468 0.116622 3 6 0 0.731850 1.294383 0.114920 4 6 0 0.628217 0.670189 1.487500 5 1 0 0.560042 -1.276382 2.386651 6 1 0 0.560505 1.279335 2.384972 7 6 0 -0.435245 -0.776891 -0.761410 8 1 0 -0.336727 -1.188070 -1.773520 9 6 0 -0.434980 0.776100 -0.762365 10 1 0 -0.336473 1.185979 -1.775004 11 1 0 0.712875 2.387482 0.148623 12 1 0 0.711988 -2.387515 0.151739 13 6 0 2.038666 0.777397 -0.556826 14 1 0 2.103794 1.166791 -1.580713 15 1 0 2.903139 1.169126 -0.012730 16 6 0 2.038355 -0.778846 -0.555835 17 1 0 2.103245 -1.169575 -1.579230 18 1 0 2.902716 -1.170228 -0.011312 19 8 0 -1.727258 -1.142866 -0.282116 20 8 0 -1.726793 1.143113 -0.283284 21 6 0 -2.342750 0.000532 0.275423 22 1 0 -3.404634 0.000583 0.001426 23 1 0 -2.237516 0.001085 1.370063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511397 0.000000 3 C 2.397886 2.588852 0.000000 4 C 1.338630 2.397879 1.511401 0.000000 5 H 1.086784 2.276556 3.434984 2.145288 0.000000 6 H 2.145287 3.434977 2.276559 1.086784 2.555717 7 C 2.490730 1.549127 2.533819 2.877948 3.339217 8 H 3.441023 2.173653 3.297064 3.875370 4.256643 9 C 2.877917 2.533815 1.549109 2.490682 3.888322 10 H 3.875396 3.297141 2.173678 3.441017 4.917960 11 H 3.337786 3.682135 1.093782 2.179186 4.296048 12 H 2.179194 1.093783 3.682136 3.337789 2.500507 13 C 2.874609 2.540710 1.557654 2.485987 3.881803 14 H 3.868522 3.289729 2.184876 3.440621 4.908385 15 H 3.287306 3.286739 2.178643 2.770361 4.150620 16 C 2.485999 1.557658 2.540699 2.874615 3.330342 17 H 3.440611 2.184852 3.289675 3.868498 4.256888 18 H 2.770440 2.178667 3.286777 3.287388 3.354045 19 O 2.984431 2.495352 3.484972 3.459331 3.517369 20 O 3.459107 3.484860 2.495270 2.984192 4.267566 21 C 3.277798 3.339522 3.339607 3.277837 3.809724 22 H 4.349772 4.335537 4.335585 4.349790 4.799854 23 H 2.945041 3.473298 3.473490 2.945151 3.239090 6 7 8 9 10 6 H 0.000000 7 C 3.888354 0.000000 8 H 4.917943 1.096877 0.000000 9 C 3.339156 1.552991 2.211346 0.000000 10 H 4.256605 2.211332 2.374049 1.096879 0.000000 11 H 2.500492 3.487061 4.192955 2.178078 2.499016 12 H 4.296052 2.178094 2.499019 3.487059 4.193027 13 C 3.330327 2.928806 3.314498 2.482171 2.700404 14 H 4.256884 3.300890 3.396864 2.695868 2.448064 15 H 3.353962 3.936028 4.376470 3.443757 3.687951 16 C 3.881816 2.482129 2.700229 2.928805 3.314622 17 H 4.908371 2.695731 2.447766 3.300834 3.396938 18 H 4.150721 3.443740 3.687776 3.936050 4.376605 19 O 4.267818 1.425818 2.039584 2.362848 3.096209 20 O 3.517083 2.362862 3.096369 1.425832 2.039621 21 C 3.809780 2.306076 3.104041 2.306100 3.103979 22 H 4.799878 3.162856 3.738366 3.162855 3.738245 23 H 3.239272 2.897689 3.861243 2.897763 3.861267 11 12 13 14 15 11 H 0.000000 12 H 4.774998 0.000000 13 C 2.201761 3.504114 0.000000 14 H 2.532853 4.191850 1.097366 0.000000 15 H 2.511510 4.180657 1.093986 1.759980 0.000000 16 C 3.504110 2.201756 1.556244 2.200036 2.199411 17 H 4.191808 2.532831 2.200041 2.336366 2.926307 18 H 4.180703 2.511507 2.199412 2.926252 2.339354 19 O 4.313136 2.772599 4.236161 4.658092 5.182514 20 O 2.772540 4.313031 3.793053 4.044413 4.637903 21 C 3.879492 3.879368 4.526916 4.957535 5.382193 22 H 4.761600 4.761532 5.526717 5.848588 6.415115 23 H 3.986429 3.986138 4.754082 5.377073 5.450025 16 17 18 19 20 16 C 0.000000 17 H 1.097368 0.000000 18 H 1.093986 1.759978 0.000000 19 O 3.793056 4.044252 4.637968 0.000000 20 O 4.236101 4.658025 5.182458 2.285979 0.000000 21 C 4.526865 4.957395 5.382176 1.413167 1.413170 22 H 5.526679 5.848459 6.415109 2.049747 2.049777 23 H 4.753993 5.376893 5.449968 2.073326 2.073312 21 22 23 21 C 0.000000 22 H 1.096664 0.000000 23 H 1.099686 1.798703 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 -0.636665 0.669097 1.480557 2 6 0 -0.730943 1.294417 0.107820 3 6 0 -0.731032 -1.294435 0.107423 4 6 0 -0.636705 -0.669533 1.480352 5 1 0 -0.574858 1.277503 2.378956 6 1 0 -0.574926 -1.278215 2.378566 7 6 0 0.441606 0.776576 -0.762102 8 1 0 0.349820 1.187229 -1.775058 9 6 0 0.441580 -0.776415 -0.762274 10 1 0 0.349932 -1.186820 -1.775344 11 1 0 -0.712120 -2.387513 0.141806 12 1 0 -0.711971 2.387485 0.142514 13 6 0 -2.033389 -0.777989 -0.573337 14 1 0 -2.091587 -1.167908 -1.597441 15 1 0 -2.901435 -1.169575 -0.034857 16 6 0 -2.033319 0.778255 -0.573131 17 1 0 -2.091399 1.168457 -1.597136 18 1 0 -2.901373 1.169778 -0.034618 19 8 0 1.730318 1.142991 -0.274335 20 8 0 1.730204 -1.142988 -0.274350 21 6 0 2.342228 -0.000031 0.287900 22 1 0 3.405926 -0.000057 0.021034 23 1 0 2.229650 -0.000047 1.381809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401328 1.1612153 1.0588877 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8130189262 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\Product endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 0.000674 -0.000011 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701210 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 -0.000128844 -0.000143263 -0.000075085 2 6 0.000091903 -0.000003714 0.000338679 3 6 0.000094411 0.000004033 0.000343770 4 6 -0.000126978 0.000144066 -0.000074495 5 1 0.000002599 0.000024890 -0.000075217 6 1 0.000003226 -0.000024988 -0.000075327 7 6 -0.000246477 -0.000267570 -0.000238830 8 1 -0.000014798 -0.000033360 -0.000066547 9 6 -0.000253751 0.000266936 -0.000238362 10 1 -0.000014177 0.000035678 -0.000065632 11 1 0.000005120 0.000090141 -0.000029488 12 1 0.000004291 -0.000090047 -0.000028614 13 6 -0.000248780 -0.000135833 -0.000057391 14 1 0.000036577 0.000047604 -0.000024093 15 1 0.000018397 0.000069997 0.000043237 16 6 -0.000248151 0.000134080 -0.000057808 17 1 0.000038410 -0.000046130 -0.000023729 18 1 0.000017495 -0.000070400 0.000044873 19 8 0.000520576 -0.000194159 0.000158148 20 8 0.000520157 0.000191677 0.000150086 21 6 -0.000241156 -0.000000344 0.000262265 22 1 0.000060683 0.000001255 -0.000266524 23 1 0.000109267 -0.000000551 0.000056084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520576 RMS 0.000162809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387506 RMS 0.000087592 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.01D-05 DEPred=-3.05D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 8.4853D-01 1.2321D-01 Trust test= 9.88D-01 RLast= 4.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01055 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03036 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04606 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05546 0.06534 0.06860 Eigenvalues --- 0.07466 0.07565 0.07737 0.07813 0.08225 Eigenvalues --- 0.08376 0.08839 0.09662 0.10132 0.10207 Eigenvalues --- 0.11744 0.12148 0.12398 0.15056 0.16000 Eigenvalues --- 0.16865 0.18519 0.21717 0.23591 0.24236 Eigenvalues --- 0.25345 0.25537 0.27284 0.28066 0.28749 Eigenvalues --- 0.29822 0.32501 0.32908 0.33020 0.33090 Eigenvalues --- 0.33192 0.33200 0.33346 0.33379 0.33755 Eigenvalues --- 0.33926 0.34905 0.35918 0.36215 0.36245 Eigenvalues --- 0.37255 0.39082 0.51352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.94063117D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98245 0.03683 -0.01928 Iteration 1 RMS(Cart)= 0.00123238 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 -0.00001 -0.00064 -0.00064 2.85548 R2 2.52964 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.92743 -0.00010 -0.00007 0.00026 0.00019 2.92761 R5 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R6 2.94355 -0.00011 -0.00003 -0.00025 -0.00029 2.94326 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85549 R8 2.92739 -0.00010 -0.00007 0.00028 0.00020 2.92759 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.94354 -0.00011 -0.00003 -0.00025 -0.00028 2.94326 R11 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07280 0.00007 -0.00001 0.00036 0.00035 2.07315 R13 2.93473 0.00026 0.00000 0.00177 0.00177 2.93650 R14 2.69441 -0.00038 -0.00025 -0.00111 -0.00136 2.69305 R15 2.07280 0.00007 -0.00001 0.00036 0.00035 2.07315 R16 2.69443 -0.00039 -0.00025 -0.00112 -0.00137 2.69306 R17 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R18 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06757 R19 2.94087 0.00007 0.00011 -0.00033 -0.00022 2.94065 R20 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R21 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06757 R22 2.67050 0.00021 -0.00026 0.00042 0.00015 2.67065 R23 2.67050 0.00021 -0.00026 0.00042 0.00016 2.67066 R24 2.07239 0.00001 0.00005 0.00024 0.00029 2.07269 R25 2.07811 0.00007 0.00009 0.00041 0.00050 2.07861 A1 1.99720 0.00003 0.00003 0.00020 0.00023 1.99742 A2 2.12087 -0.00004 0.00017 0.00004 0.00021 2.12107 A3 2.16512 0.00001 -0.00020 -0.00024 -0.00043 2.16469 A4 1.90130 -0.00006 -0.00003 -0.00082 -0.00085 1.90045 A5 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A6 1.88821 0.00005 0.00005 0.00068 0.00073 1.88895 A7 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91631 A8 1.85105 -0.00005 -0.00014 -0.00005 -0.00019 1.85086 A9 1.93855 0.00003 0.00000 -0.00001 -0.00001 1.93855 A10 1.90126 -0.00006 -0.00003 -0.00080 -0.00083 1.90043 A11 1.96444 0.00001 0.00006 0.00028 0.00034 1.96478 A12 1.88820 0.00005 0.00005 0.00070 0.00075 1.88895 A13 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A14 1.85111 -0.00006 -0.00014 -0.00009 -0.00023 1.85088 A15 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A17 2.16512 0.00001 -0.00020 -0.00023 -0.00043 2.16469 A18 2.12086 -0.00004 0.00017 0.00004 0.00021 2.12107 A19 1.90721 0.00009 -0.00013 0.00092 0.00079 1.90800 A20 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91151 A21 1.98899 -0.00023 -0.00005 -0.00203 -0.00208 1.98692 A22 1.95442 -0.00002 -0.00012 0.00061 0.00049 1.95491 A23 1.87061 0.00007 0.00028 0.00064 0.00092 1.87153 A24 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83078 A25 1.91171 0.00000 0.00005 -0.00024 -0.00019 1.91152 A26 1.90727 0.00009 -0.00013 0.00089 0.00076 1.90803 A27 1.98890 -0.00023 -0.00005 -0.00198 -0.00203 1.98687 A28 1.95440 -0.00002 -0.00012 0.00062 0.00050 1.95490 A29 1.83076 0.00008 -0.00003 0.00006 0.00003 1.83078 A30 1.87064 0.00007 0.00028 0.00062 0.00090 1.87155 A31 1.91176 0.00000 -0.00008 0.00021 0.00014 1.91190 A32 1.90670 -0.00006 -0.00010 -0.00028 -0.00038 1.90632 A33 1.90864 0.00003 0.00002 0.00022 0.00024 1.90888 A34 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86495 A35 1.93419 0.00003 0.00000 0.00021 0.00021 1.93440 A36 1.93683 0.00000 0.00006 -0.00011 -0.00005 1.93678 A37 1.90865 0.00003 0.00002 0.00021 0.00023 1.90889 A38 1.91172 0.00000 -0.00008 0.00025 0.00017 1.91189 A39 1.90673 -0.00006 -0.00010 -0.00031 -0.00041 1.90632 A40 1.93420 0.00003 0.00000 0.00021 0.00020 1.93440 A41 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A42 1.86511 -0.00001 0.00010 -0.00026 -0.00016 1.86495 A43 1.89612 -0.00012 -0.00004 0.00091 0.00087 1.89698 A44 1.89613 -0.00012 -0.00004 0.00091 0.00086 1.89699 A45 1.88426 0.00010 0.00010 0.00052 0.00061 1.88487 A46 1.89990 -0.00009 0.00014 -0.00085 -0.00071 1.89919 A47 1.92991 -0.00005 0.00009 -0.00013 -0.00004 1.92988 A48 1.89994 -0.00009 0.00014 -0.00087 -0.00073 1.89920 A49 1.92989 -0.00005 0.00009 -0.00012 -0.00003 1.92986 A50 1.91916 0.00019 -0.00053 0.00140 0.00087 1.92003 D1 -0.99549 -0.00003 0.00006 -0.00080 -0.00073 -0.99623 D2 -3.12523 -0.00002 -0.00001 -0.00027 -0.00028 -3.12551 D3 1.00931 -0.00010 -0.00009 -0.00092 -0.00101 1.00830 D4 2.14601 0.00000 0.00007 -0.00077 -0.00069 2.14531 D5 0.01627 0.00002 0.00000 -0.00024 -0.00024 0.01603 D6 -2.13237 -0.00006 -0.00008 -0.00089 -0.00097 -2.13334 D7 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D8 3.14149 0.00004 0.00001 0.00003 0.00004 3.14153 D9 -3.14151 -0.00004 -0.00001 -0.00001 -0.00002 -3.14153 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 3.09195 0.00004 -0.00025 0.00169 0.00144 3.09339 D12 0.94504 0.00001 -0.00005 0.00048 0.00043 0.94547 D13 -1.09937 0.00005 -0.00002 0.00183 0.00181 -1.09756 D14 -1.03264 0.00003 -0.00016 0.00141 0.00125 -1.03139 D15 3.10363 0.00000 0.00004 0.00021 0.00024 3.10387 D16 1.05922 0.00004 0.00007 0.00156 0.00162 1.06084 D17 1.06320 0.00004 -0.00022 0.00132 0.00110 1.06430 D18 -1.08371 0.00001 -0.00002 0.00011 0.00009 -1.08362 D19 -3.12812 0.00005 0.00001 0.00146 0.00147 -3.12665 D20 -0.95591 0.00009 0.00009 0.00080 0.00089 -0.95502 D21 -3.07872 0.00003 0.00012 0.00025 0.00038 -3.07834 D22 1.16701 0.00008 0.00011 0.00060 0.00071 1.16772 D23 1.08166 0.00002 0.00000 0.00016 0.00016 1.08183 D24 -1.04115 -0.00004 0.00004 -0.00039 -0.00034 -1.04149 D25 -3.07860 0.00000 0.00003 -0.00004 -0.00001 -3.07862 D26 -3.12018 0.00002 -0.00003 0.00000 -0.00003 -3.12021 D27 1.04019 -0.00004 0.00001 -0.00054 -0.00054 1.03965 D28 -0.99726 0.00000 -0.00001 -0.00020 -0.00021 -0.99747 D29 0.99553 0.00003 -0.00007 0.00076 0.00070 0.99623 D30 -2.14597 0.00000 -0.00007 0.00075 0.00068 -2.14529 D31 3.12522 0.00002 0.00001 0.00026 0.00027 3.12549 D32 -0.01627 -0.00002 0.00000 0.00025 0.00025 -0.01603 D33 -1.00932 0.00010 0.00009 0.00092 0.00101 -1.00832 D34 2.13236 0.00006 0.00008 0.00090 0.00099 2.13335 D35 -0.94516 -0.00001 0.00005 -0.00045 -0.00040 -0.94555 D36 -3.09210 -0.00004 0.00025 -0.00164 -0.00139 -3.09349 D37 1.09921 -0.00005 0.00002 -0.00178 -0.00175 1.09745 D38 -3.10370 0.00000 -0.00003 -0.00020 -0.00023 -3.10393 D39 1.03255 -0.00003 0.00017 -0.00140 -0.00123 1.03132 D40 -1.05933 -0.00004 -0.00007 -0.00153 -0.00159 -1.06092 D41 1.08359 -0.00001 0.00003 -0.00007 -0.00005 1.08354 D42 -1.06335 -0.00004 0.00023 -0.00127 -0.00104 -1.06439 D43 3.12796 -0.00005 -0.00001 -0.00140 -0.00141 3.12655 D44 3.07879 -0.00003 -0.00013 -0.00034 -0.00047 3.07832 D45 -1.16693 -0.00008 -0.00011 -0.00070 -0.00081 -1.16774 D46 0.95596 -0.00009 -0.00009 -0.00087 -0.00097 0.95500 D47 1.04124 0.00004 -0.00005 0.00029 0.00024 1.04148 D48 3.07871 0.00000 -0.00003 -0.00007 -0.00010 3.07861 D49 -1.08158 -0.00002 -0.00001 -0.00024 -0.00025 -1.08184 D50 -1.04014 0.00004 -0.00001 0.00047 0.00046 -1.03968 D51 0.99732 0.00000 0.00000 0.00012 0.00012 0.99744 D52 3.12022 -0.00002 0.00003 -0.00006 -0.00003 3.12018 D53 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D54 2.11885 0.00010 -0.00021 0.00136 0.00115 2.11999 D55 -2.14134 0.00023 0.00005 0.00243 0.00248 -2.13886 D56 -2.11862 -0.00010 0.00021 -0.00143 -0.00122 -2.11984 D57 0.00015 0.00000 0.00000 -0.00005 -0.00005 0.00010 D58 2.02315 0.00012 0.00026 0.00102 0.00128 2.02443 D59 2.14160 -0.00023 -0.00005 -0.00252 -0.00257 2.13903 D60 -2.02282 -0.00013 -0.00026 -0.00114 -0.00141 -2.02422 D61 0.00018 0.00000 0.00000 -0.00007 -0.00007 0.00011 D62 1.85755 -0.00004 -0.00003 0.00190 0.00187 1.85941 D63 -2.31327 -0.00001 -0.00004 0.00224 0.00221 -2.31106 D64 -0.23313 0.00004 -0.00005 0.00327 0.00323 -0.22991 D65 -1.85782 0.00004 0.00004 -0.00180 -0.00176 -1.85958 D66 0.23284 -0.00004 0.00005 -0.00316 -0.00311 0.22973 D67 2.31296 0.00002 0.00004 -0.00212 -0.00209 2.31088 D68 -0.00004 0.00000 0.00000 0.00005 0.00006 0.00002 D69 2.10916 0.00004 -0.00008 0.00063 0.00055 2.10971 D70 -2.10470 0.00005 0.00007 0.00037 0.00045 -2.10425 D71 -2.10928 -0.00004 0.00009 -0.00049 -0.00040 -2.10968 D72 -0.00008 0.00000 0.00001 0.00009 0.00009 0.00001 D73 2.06925 0.00001 0.00016 -0.00017 -0.00001 2.06924 D74 2.10457 -0.00005 -0.00007 -0.00023 -0.00029 2.10428 D75 -2.06942 -0.00001 -0.00015 0.00035 0.00020 -2.06922 D76 -0.00008 0.00000 0.00000 0.00009 0.00010 0.00001 D77 0.38923 -0.00005 0.00012 -0.00544 -0.00533 0.38391 D78 2.44905 -0.00016 0.00040 -0.00665 -0.00625 2.44281 D79 -1.72407 -0.00001 -0.00011 -0.00554 -0.00565 -1.72973 D80 -0.38911 0.00005 -0.00012 0.00539 0.00528 -0.38383 D81 -2.44890 0.00015 -0.00040 0.00659 0.00618 -2.44272 D82 1.72421 0.00001 0.00011 0.00549 0.00560 1.72981 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005699 0.001800 NO RMS Displacement 0.001233 0.001200 NO Predicted change in Energy=-4.895167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627045 -0.668530 1.487710 2 6 0 0.731789 -1.294712 0.116500 3 6 0 0.732270 1.294616 0.114829 4 6 0 0.627303 0.670238 1.486847 5 1 0 0.558229 -1.276017 2.386057 6 1 0 0.558711 1.278909 2.384409 7 6 0 -0.435035 -0.777358 -0.761548 8 1 0 -0.337818 -1.189106 -1.773754 9 6 0 -0.434770 0.776568 -0.762504 10 1 0 -0.337509 1.187025 -1.775232 11 1 0 0.713548 2.387892 0.148430 12 1 0 0.712661 -2.387937 0.151497 13 6 0 2.038645 0.777341 -0.557208 14 1 0 2.103903 1.166953 -1.581072 15 1 0 2.903213 1.169086 -0.013018 16 6 0 2.038361 -0.778786 -0.556191 17 1 0 2.103493 -1.169761 -1.579544 18 1 0 2.902780 -1.170132 -0.011478 19 8 0 -1.725121 -1.143185 -0.279101 20 8 0 -1.724685 1.143434 -0.280365 21 6 0 -2.341907 0.000547 0.276528 22 1 0 -3.402889 0.000583 -0.001555 23 1 0 -2.239870 0.001143 1.371736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511057 0.000000 3 C 2.397877 2.589329 0.000000 4 C 1.338768 2.397873 1.511059 0.000000 5 H 1.086648 2.276260 3.434664 2.145054 0.000000 6 H 2.145054 3.434660 2.276260 1.086647 2.554927 7 C 2.489783 1.549226 2.534505 2.877391 3.338061 8 H 3.440801 2.174459 3.298593 3.875583 4.256111 9 C 2.877364 2.534503 1.549216 2.489756 3.887491 10 H 3.875595 3.298646 2.174474 3.440798 4.917850 11 H 3.338094 3.682788 1.093953 2.179251 4.295966 12 H 2.179256 1.093953 3.682788 3.338096 2.500695 13 C 2.874864 2.540701 1.557505 2.486265 3.882102 14 H 3.868790 3.290022 2.184893 3.440814 4.908699 15 H 3.287850 3.286664 2.178324 2.770958 4.151269 16 C 2.486263 1.557506 2.540696 2.874849 3.330894 17 H 3.440811 2.184891 3.290031 3.868784 4.257361 18 H 2.770946 2.178326 3.286647 3.287816 3.355042 19 O 2.979866 2.493164 3.483795 3.455572 3.512036 20 O 3.455421 3.483722 2.493123 2.979732 4.263243 21 C 3.275562 3.339298 3.339361 3.275603 3.806642 22 H 4.348102 4.334431 4.334468 4.348129 4.798005 23 H 2.946373 3.476437 3.476565 2.946459 3.238726 6 7 8 9 10 6 H 0.000000 7 C 3.887520 0.000000 8 H 4.917843 1.097064 0.000000 9 C 3.338025 1.553926 2.212668 0.000000 10 H 4.256086 2.212661 2.376132 1.097066 0.000000 11 H 2.500684 3.487996 4.194649 2.178257 2.499456 12 H 4.295970 2.178261 2.499458 3.487992 4.194699 13 C 3.330898 2.928811 3.315792 2.481920 2.701394 14 H 4.257369 3.301238 3.398550 2.695796 2.449203 15 H 3.355057 3.936095 4.377847 3.443535 3.688902 16 C 3.882087 2.481907 2.701305 2.928834 3.315906 17 H 4.908692 2.695778 2.449099 3.301292 3.398709 18 H 4.151233 3.443528 3.688828 3.936105 4.377955 19 O 4.263416 1.425099 2.039782 2.363078 3.097379 20 O 3.511875 2.363086 3.097475 1.425107 2.039800 21 C 3.806699 2.306274 3.104079 2.306289 3.104039 22 H 4.798043 3.160845 3.735066 3.160843 3.734988 23 H 3.238865 2.900757 3.863755 2.900801 3.863768 11 12 13 14 15 11 H 0.000000 12 H 4.775831 0.000000 13 C 2.201745 3.504209 0.000000 14 H 2.532777 4.192207 1.097431 0.000000 15 H 2.511213 4.180669 1.094114 1.760027 0.000000 16 C 3.504208 2.201743 1.556127 2.200131 2.199365 17 H 4.192224 2.532759 2.200133 2.336715 2.926391 18 H 4.180652 2.511221 2.199364 2.926397 2.339218 19 O 4.312586 2.770849 4.234584 4.657606 5.180625 20 O 2.770834 4.312510 3.791215 4.043573 4.635685 21 C 3.879644 3.879546 4.526341 4.957460 5.381506 22 H 4.760966 4.760904 5.524708 5.846371 6.413459 23 H 3.989452 3.989252 4.756994 5.380200 5.452792 16 17 18 19 20 16 C 0.000000 17 H 1.097431 0.000000 18 H 1.094114 1.760026 0.000000 19 O 3.791222 4.043531 4.635711 0.000000 20 O 4.234563 4.657647 5.180571 2.286619 0.000000 21 C 4.526316 4.957439 5.381467 1.413249 1.413252 22 H 5.524694 5.846366 6.413434 2.049426 2.049442 23 H 4.756938 5.380137 5.452708 2.073575 2.073567 21 22 23 21 C 0.000000 22 H 1.096819 0.000000 23 H 1.099951 1.799594 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 -0.633664 0.669262 1.480168 2 6 0 -0.730877 1.294659 0.108045 3 6 0 -0.730937 -1.294670 0.107824 4 6 0 -0.633705 -0.669507 1.480054 5 1 0 -0.569945 1.277263 2.378542 6 1 0 -0.570011 -1.277664 2.378325 7 6 0 0.440896 0.777002 -0.763207 8 1 0 0.349247 1.188168 -1.776169 9 6 0 0.440884 -0.776924 -0.763293 10 1 0 0.349324 -1.187964 -1.776316 11 1 0 -0.712228 -2.387924 0.142142 12 1 0 -0.712118 2.387906 0.142534 13 6 0 -2.033634 -0.777984 -0.571761 14 1 0 -2.093134 -1.168179 -1.595754 15 1 0 -2.901155 -1.169563 -0.032170 16 6 0 -2.033604 0.778144 -0.571616 17 1 0 -2.093103 1.168536 -1.595534 18 1 0 -2.901103 1.169655 -0.031940 19 8 0 1.728220 1.143309 -0.273795 20 8 0 1.728155 -1.143310 -0.273779 21 6 0 2.342087 -0.000012 0.285898 22 1 0 3.404600 -0.000032 0.013724 23 1 0 2.233958 -0.000011 1.380522 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401049 1.1622067 1.0594390 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9025484291 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\Product endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000425 -0.000004 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707327 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 -0.000022812 0.000093045 0.000003308 2 6 0.000075019 -0.000025466 -0.000000665 3 6 0.000077429 0.000025343 0.000002293 4 6 -0.000023635 -0.000092475 0.000003507 5 1 -0.000012021 -0.000043498 -0.000011337 6 1 -0.000011621 0.000043369 -0.000011391 7 6 0.000022836 0.000048045 -0.000164367 8 1 -0.000001992 0.000042932 0.000020907 9 6 0.000018347 -0.000047936 -0.000164622 10 1 -0.000001269 -0.000041875 0.000021864 11 1 -0.000004386 -0.000022065 -0.000017360 12 1 -0.000004418 0.000021916 -0.000016671 13 6 -0.000058479 -0.000034381 0.000039295 14 1 0.000009749 0.000025491 0.000013916 15 1 -0.000006575 0.000022788 -0.000016272 16 6 -0.000057841 0.000033719 0.000039436 17 1 0.000009891 -0.000025019 0.000014046 18 1 -0.000006698 -0.000022873 -0.000015924 19 8 0.000128624 -0.000128230 0.000145717 20 8 0.000128496 0.000126369 0.000142020 21 6 -0.000411812 0.000000889 0.000182480 22 1 0.000080620 0.000000457 -0.000077039 23 1 0.000072547 -0.000000545 -0.000133143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411812 RMS 0.000081836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131607 RMS 0.000031934 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.12D-06 DEPred=-4.90D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 8.4853D-01 5.3427D-02 Trust test= 1.25D+00 RLast= 1.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00731 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04614 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05468 0.06536 0.06680 Eigenvalues --- 0.07455 0.07566 0.07740 0.07889 0.08383 Eigenvalues --- 0.08478 0.08779 0.09214 0.10140 0.10353 Eigenvalues --- 0.11747 0.12151 0.12552 0.15286 0.16000 Eigenvalues --- 0.16852 0.18523 0.21812 0.23916 0.24233 Eigenvalues --- 0.25537 0.25939 0.27242 0.28067 0.28827 Eigenvalues --- 0.29987 0.32701 0.32908 0.33020 0.33086 Eigenvalues --- 0.33195 0.33203 0.33361 0.33379 0.33873 Eigenvalues --- 0.34493 0.35551 0.35930 0.36215 0.37133 Eigenvalues --- 0.39092 0.39414 0.52153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.20451313D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39111 -0.35114 -0.06294 0.02298 Iteration 1 RMS(Cart)= 0.00118738 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85529 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00016 0.00012 -0.00005 2.05342 R4 2.92761 -0.00001 0.00022 -0.00003 0.00019 2.92780 R5 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R6 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R7 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85529 R8 2.92759 -0.00001 0.00023 -0.00002 0.00020 2.92780 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R11 2.05347 0.00002 -0.00016 0.00012 -0.00005 2.05342 R12 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R13 2.93650 -0.00006 0.00075 -0.00054 0.00021 2.93670 R14 2.69305 0.00005 -0.00030 0.00003 -0.00027 2.69278 R15 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R16 2.69306 0.00005 -0.00030 0.00002 -0.00028 2.69278 R17 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R18 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R19 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R20 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R21 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R22 2.67065 0.00013 0.00034 0.00009 0.00043 2.67108 R23 2.67066 0.00013 0.00034 0.00008 0.00043 2.67109 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 A1 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A2 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A3 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A4 1.90045 -0.00003 -0.00029 -0.00031 -0.00060 1.89985 A5 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A6 1.88895 0.00001 0.00022 0.00015 0.00036 1.88931 A7 1.91631 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A8 1.85086 0.00002 0.00011 0.00017 0.00027 1.85113 A9 1.93855 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A10 1.90043 -0.00003 -0.00028 -0.00031 -0.00059 1.89984 A11 1.96478 0.00001 0.00005 0.00014 0.00020 1.96498 A12 1.88895 0.00001 0.00022 0.00015 0.00037 1.88932 A13 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A14 1.85088 0.00002 0.00009 0.00016 0.00025 1.85113 A15 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A18 2.12107 -0.00004 -0.00007 -0.00009 -0.00016 2.12091 A19 1.90800 0.00003 0.00046 0.00004 0.00050 1.90850 A20 1.91151 0.00000 -0.00014 0.00007 -0.00007 1.91144 A21 1.98692 -0.00007 -0.00069 -0.00047 -0.00116 1.98576 A22 1.95491 -0.00002 0.00030 -0.00038 -0.00008 1.95483 A23 1.87153 0.00003 0.00003 0.00058 0.00061 1.87215 A24 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A25 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A26 1.90803 0.00003 0.00045 0.00002 0.00047 1.90850 A27 1.98687 -0.00006 -0.00067 -0.00046 -0.00113 1.98574 A28 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A29 1.83078 0.00003 0.00002 0.00016 0.00018 1.83096 A30 1.87155 0.00002 0.00002 0.00058 0.00060 1.87215 A31 1.91190 -0.00001 0.00015 -0.00026 -0.00011 1.91179 A32 1.90632 -0.00001 0.00000 -0.00008 -0.00008 1.90624 A33 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A34 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A36 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A37 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A38 1.91189 -0.00001 0.00016 -0.00025 -0.00009 1.91180 A39 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A40 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A41 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A42 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A43 1.89698 0.00001 0.00047 0.00059 0.00105 1.89804 A44 1.89699 0.00001 0.00047 0.00059 0.00105 1.89804 A45 1.88487 -0.00005 0.00011 0.00009 0.00019 1.88507 A46 1.89919 0.00002 -0.00040 0.00048 0.00008 1.89927 A47 1.92988 -0.00004 -0.00012 -0.00060 -0.00071 1.92916 A48 1.89920 0.00002 -0.00041 0.00047 0.00006 1.89927 A49 1.92986 -0.00004 -0.00011 -0.00059 -0.00070 1.92916 A50 1.92003 0.00009 0.00090 0.00018 0.00108 1.92111 D1 -0.99623 -0.00002 -0.00037 -0.00018 -0.00055 -0.99678 D2 -3.12551 0.00000 -0.00011 0.00010 0.00000 -3.12551 D3 1.00830 -0.00001 -0.00028 -0.00006 -0.00035 1.00795 D4 2.14531 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D5 0.01603 0.00000 -0.00013 -0.00046 -0.00059 0.01544 D6 -2.13334 0.00000 -0.00031 -0.00063 -0.00093 -2.13428 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 3.14153 0.00000 -0.00002 -0.00057 -0.00059 3.14093 D9 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14093 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 3.09339 0.00001 0.00082 -0.00017 0.00065 3.09404 D12 0.94547 0.00002 0.00023 0.00024 0.00047 0.94594 D13 -1.09756 0.00002 0.00073 0.00029 0.00102 -1.09654 D14 -1.03139 0.00000 0.00064 -0.00028 0.00036 -1.03103 D15 3.10387 0.00001 0.00005 0.00013 0.00018 3.10406 D16 1.06084 0.00000 0.00055 0.00018 0.00073 1.06157 D17 1.06430 0.00000 0.00065 -0.00027 0.00038 1.06468 D18 -1.08362 0.00001 0.00006 0.00014 0.00020 -1.08343 D19 -3.12665 0.00001 0.00056 0.00018 0.00075 -3.12591 D20 -0.95502 0.00001 0.00024 0.00003 0.00028 -0.95474 D21 -3.07834 0.00000 0.00002 -0.00001 0.00001 -3.07833 D22 1.16772 0.00002 0.00013 0.00032 0.00044 1.16816 D23 1.08183 -0.00001 0.00007 -0.00017 -0.00010 1.08173 D24 -1.04149 -0.00002 -0.00015 -0.00022 -0.00037 -1.04186 D25 -3.07862 0.00000 -0.00005 0.00011 0.00006 -3.07855 D26 -3.12021 -0.00001 0.00004 -0.00023 -0.00019 -3.12040 D27 1.03965 -0.00002 -0.00019 -0.00027 -0.00046 1.03919 D28 -0.99747 0.00001 -0.00008 0.00006 -0.00002 -0.99750 D29 0.99623 0.00002 0.00036 0.00018 0.00055 0.99678 D30 -2.14529 0.00002 0.00039 0.00073 0.00112 -2.14417 D31 3.12549 0.00000 0.00011 -0.00009 0.00002 3.12551 D32 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01544 D33 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D34 2.13335 0.00000 0.00031 0.00063 0.00094 2.13429 D35 -0.94555 -0.00002 -0.00022 -0.00021 -0.00043 -0.94598 D36 -3.09349 -0.00001 -0.00080 0.00020 -0.00060 -3.09409 D37 1.09745 -0.00002 -0.00071 -0.00026 -0.00096 1.09649 D38 -3.10393 -0.00001 -0.00005 -0.00011 -0.00016 -3.10409 D39 1.03132 0.00000 -0.00063 0.00030 -0.00033 1.03099 D40 -1.06092 0.00000 -0.00054 -0.00015 -0.00070 -1.06162 D41 1.08354 -0.00001 -0.00005 -0.00011 -0.00015 1.08339 D42 -1.06439 0.00000 -0.00063 0.00031 -0.00032 -1.06471 D43 3.12655 -0.00001 -0.00054 -0.00015 -0.00069 3.12587 D44 3.07832 0.00000 -0.00006 0.00001 -0.00005 3.07827 D45 -1.16774 -0.00002 -0.00016 -0.00032 -0.00049 -1.16823 D46 0.95500 -0.00001 -0.00027 -0.00003 -0.00031 0.95469 D47 1.04148 0.00002 0.00012 0.00021 0.00033 1.04181 D48 3.07861 0.00000 0.00001 -0.00012 -0.00011 3.07849 D49 -1.08184 0.00001 -0.00010 0.00017 0.00007 -1.08177 D50 -1.03968 0.00002 0.00016 0.00028 0.00043 -1.03925 D51 0.99744 -0.00001 0.00005 -0.00005 -0.00001 0.99744 D52 3.12018 0.00001 -0.00006 0.00023 0.00017 3.12036 D53 0.00006 0.00000 -0.00001 -0.00002 -0.00003 0.00003 D54 2.11999 0.00002 0.00067 -0.00020 0.00047 2.12046 D55 -2.13886 0.00006 0.00086 0.00039 0.00125 -2.13761 D56 -2.11984 -0.00002 -0.00069 0.00014 -0.00056 -2.12039 D57 0.00010 0.00000 -0.00002 -0.00004 -0.00006 0.00004 D58 2.02443 0.00004 0.00017 0.00055 0.00073 2.02515 D59 2.13903 -0.00006 -0.00089 -0.00045 -0.00135 2.13768 D60 -2.02422 -0.00004 -0.00022 -0.00063 -0.00085 -2.02507 D61 0.00011 0.00000 -0.00003 -0.00004 -0.00007 0.00004 D62 1.85941 0.00002 0.00092 0.00204 0.00296 1.86238 D63 -2.31106 0.00003 0.00109 0.00220 0.00329 -2.30777 D64 -0.22991 0.00003 0.00147 0.00211 0.00358 -0.22633 D65 -1.85958 -0.00002 -0.00088 -0.00198 -0.00286 -1.86244 D66 0.22973 -0.00003 -0.00142 -0.00205 -0.00347 0.22626 D67 2.31088 -0.00003 -0.00104 -0.00213 -0.00317 2.30770 D68 0.00002 0.00000 0.00002 0.00000 0.00002 0.00004 D69 2.10971 0.00000 0.00031 -0.00021 0.00009 2.10980 D70 -2.10425 0.00000 0.00007 -0.00007 0.00000 -2.10425 D71 -2.10968 0.00000 -0.00025 0.00021 -0.00004 -2.10971 D72 0.00001 0.00000 0.00004 0.00000 0.00004 0.00005 D73 2.06924 0.00000 -0.00020 0.00015 -0.00006 2.06919 D74 2.10428 0.00000 -0.00001 0.00007 0.00006 2.10434 D75 -2.06922 0.00000 0.00027 -0.00014 0.00013 -2.06908 D76 0.00001 0.00000 0.00004 0.00000 0.00004 0.00005 D77 0.38391 -0.00007 -0.00248 -0.00360 -0.00607 0.37784 D78 2.44281 -0.00007 -0.00312 -0.00272 -0.00584 2.43696 D79 -1.72973 0.00003 -0.00234 -0.00256 -0.00490 -1.73462 D80 -0.38383 0.00007 0.00246 0.00357 0.00602 -0.37781 D81 -2.44272 0.00007 0.00309 0.00269 0.00579 -2.43693 D82 1.72981 -0.00003 0.00231 0.00254 0.00485 1.73466 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008092 0.001800 NO RMS Displacement 0.001187 0.001200 YES Predicted change in Energy=-1.460774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627391 -0.668559 1.487506 2 6 0 0.732506 -1.294695 0.116419 3 6 0 0.732975 1.294589 0.114771 4 6 0 0.627638 0.670237 1.486655 5 1 0 0.557802 -1.276182 2.385672 6 1 0 0.558271 1.279028 2.384046 7 6 0 -0.434923 -0.777418 -0.761045 8 1 0 -0.338812 -1.189098 -1.773402 9 6 0 -0.434656 0.776619 -0.762013 10 1 0 -0.338442 1.187003 -1.774887 11 1 0 0.714268 2.387904 0.148167 12 1 0 0.713398 -2.387960 0.151204 13 6 0 2.038994 0.777295 -0.557514 14 1 0 2.104033 1.167152 -1.581317 15 1 0 2.903705 1.169221 -0.013598 16 6 0 2.038727 -0.778732 -0.556495 17 1 0 2.103685 -1.169952 -1.579783 18 1 0 2.903275 -1.170240 -0.012020 19 8 0 -1.723906 -1.143449 -0.276232 20 8 0 -1.723494 1.143697 -0.277600 21 6 0 -2.343037 0.000565 0.276778 22 1 0 -3.402897 0.000584 -0.005486 23 1 0 -2.244152 0.001207 1.372148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510952 0.000000 3 C 2.397812 2.589284 0.000000 4 C 1.338796 2.397811 1.510952 0.000000 5 H 1.086623 2.276044 3.434610 2.145147 0.000000 6 H 2.145147 3.434609 2.276043 1.086623 2.555211 7 C 2.489246 1.549325 2.534610 2.876959 3.337080 8 H 3.440644 2.174924 3.298882 3.875451 4.255514 9 C 2.876947 2.534611 1.549324 2.489236 3.886758 10 H 3.875456 3.298908 2.174929 3.440641 4.917397 11 H 3.338165 3.682781 1.093985 2.179319 4.296095 12 H 2.179320 1.093985 3.682781 3.338165 2.500621 13 C 2.874931 2.540519 1.557320 2.486365 3.882402 14 H 3.868848 3.289997 2.184664 3.440802 4.908942 15 H 3.288215 3.286623 2.178133 2.771321 4.152078 16 C 2.486353 1.557320 2.540521 2.874916 3.331208 17 H 3.440800 2.184673 3.290034 3.868856 4.257450 18 H 2.771265 2.178124 3.286588 3.288145 3.355800 19 O 2.977396 2.492189 3.483270 3.453547 3.508496 20 O 3.453482 3.483238 2.492180 2.977345 4.260652 21 C 3.276741 3.341015 3.341047 3.276763 3.806887 22 H 4.349713 4.335224 4.335245 4.349728 4.799470 23 H 2.950873 3.480907 3.480966 2.950914 3.241898 6 7 8 9 10 6 H 0.000000 7 C 3.886772 0.000000 8 H 4.917395 1.097080 0.000000 9 C 3.337066 1.554037 2.212721 0.000000 10 H 4.255501 2.212720 2.376102 1.097081 0.000000 11 H 2.500618 3.488060 4.194800 2.178232 2.499700 12 H 4.296096 2.178230 2.499704 3.488058 4.194824 13 C 3.331223 2.928962 3.316481 2.482089 2.702233 14 H 4.257464 3.301589 3.399456 2.696056 2.450214 15 H 3.355862 3.936307 4.378640 3.443678 3.689712 16 C 3.882384 2.482093 2.702212 2.928989 3.316553 17 H 4.908946 2.696098 2.450233 3.301676 3.399601 18 H 4.151998 3.443677 3.689708 3.936310 4.378701 19 O 4.260728 1.424956 2.040119 2.363220 3.097819 20 O 3.508437 2.363222 3.097854 1.424958 2.040125 21 C 3.806919 2.307214 3.104103 2.307220 3.104089 22 H 4.799494 3.159910 3.732223 3.159908 3.732191 23 H 3.241966 2.903460 3.865441 2.903478 3.865446 11 12 13 14 15 11 H 0.000000 12 H 4.775864 0.000000 13 C 2.201578 3.504043 0.000000 14 H 2.532350 4.192173 1.097448 0.000000 15 H 2.510974 4.180686 1.094155 1.759892 0.000000 16 C 3.504044 2.201579 1.556027 2.200224 2.199418 17 H 4.192211 2.532342 2.200225 2.337104 2.926550 18 H 4.180645 2.510984 2.199417 2.926581 2.339461 19 O 4.312222 2.769830 4.234122 4.657814 5.179980 20 O 2.769839 4.312183 3.790636 4.043537 4.634794 21 C 3.881113 3.881059 4.527864 4.958818 5.383157 22 H 4.761717 4.761678 5.524690 5.845546 6.413970 23 H 3.993332 3.993235 4.761434 5.384153 5.457562 16 17 18 19 20 16 C 0.000000 17 H 1.097447 0.000000 18 H 1.094155 1.759893 0.000000 19 O 3.790642 4.043562 4.634795 0.000000 20 O 4.234126 4.657892 5.179945 2.287147 0.000000 21 C 4.527859 4.958858 5.383120 1.413476 1.413478 22 H 5.524692 5.845598 6.413944 2.049665 2.049671 23 H 4.761410 5.384162 5.457492 2.073175 2.073172 21 22 23 21 C 0.000000 22 H 1.096803 0.000000 23 H 1.099825 1.800158 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 -0.632556 0.669357 1.479929 2 6 0 -0.731197 1.294639 0.107972 3 6 0 -0.731224 -1.294645 0.107900 4 6 0 -0.632576 -0.669440 1.479893 5 1 0 -0.567380 1.277538 2.378048 6 1 0 -0.567413 -1.277673 2.377977 7 6 0 0.440515 0.777026 -0.763566 8 1 0 0.349194 1.188074 -1.776622 9 6 0 0.440514 -0.777010 -0.763587 10 1 0 0.349230 -1.188027 -1.776661 11 1 0 -0.712494 -2.387936 0.142053 12 1 0 -0.712439 2.387928 0.142181 13 6 0 -2.034089 -0.777983 -0.570958 14 1 0 -2.094150 -1.168475 -1.594824 15 1 0 -2.901334 -1.169725 -0.030958 16 6 0 -2.034088 0.778043 -0.570887 17 1 0 -2.094201 1.168629 -1.594713 18 1 0 -2.901303 1.169736 -0.030805 19 8 0 1.727096 1.143573 -0.272797 20 8 0 1.727074 -1.143574 -0.272772 21 6 0 2.343759 0.000002 0.283875 22 1 0 3.404961 -0.000008 0.006699 23 1 0 2.239619 0.000010 1.378758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404767 1.1623284 1.0593472 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9089178803 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\Product endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000228 -0.000004 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709206 A.U. after 7 cycles NFock= 7 Conv=0.92D-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 -0.000014475 0.000119706 0.000036008 2 6 0.000010350 -0.000040024 -0.000099906 3 6 0.000010883 0.000039729 -0.000099736 4 6 -0.000014166 -0.000119649 0.000035988 5 1 -0.000004197 -0.000033059 0.000013740 6 1 -0.000004099 0.000033110 0.000013890 7 6 0.000044124 0.000163133 -0.000032396 8 1 0.000001651 0.000024920 0.000024937 9 6 0.000042956 -0.000162954 -0.000032006 10 1 0.000001803 -0.000024770 0.000025396 11 1 -0.000003013 -0.000042412 0.000003840 12 1 -0.000002736 0.000042407 0.000003956 13 6 0.000019409 0.000025454 0.000027439 14 1 0.000003226 -0.000002619 0.000007323 15 1 -0.000014627 -0.000007216 -0.000018576 16 6 0.000019759 -0.000025384 0.000027921 17 1 0.000002682 0.000002500 0.000007248 18 1 -0.000014296 0.000007265 -0.000019083 19 8 -0.000063152 -0.000090526 0.000070918 20 8 -0.000063186 0.000089770 0.000070024 21 6 0.000024354 0.000000788 -0.000003524 22 1 0.000043565 0.000000024 -0.000007921 23 1 -0.000026816 -0.000000194 -0.000055480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163133 RMS 0.000049382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109093 RMS 0.000020875 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.88D-06 DEPred=-1.46D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 8.4853D-01 5.0292D-02 Trust test= 1.29D+00 RLast= 1.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03039 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04638 0.04843 0.04894 Eigenvalues --- 0.04943 0.05013 0.05509 0.06536 0.06884 Eigenvalues --- 0.07490 0.07567 0.07741 0.07925 0.08388 Eigenvalues --- 0.08442 0.08790 0.09273 0.10145 0.10585 Eigenvalues --- 0.11747 0.12150 0.12703 0.15070 0.16000 Eigenvalues --- 0.16847 0.18526 0.21792 0.24110 0.24232 Eigenvalues --- 0.25537 0.25933 0.27387 0.28067 0.28670 Eigenvalues --- 0.30308 0.32837 0.32908 0.33020 0.33156 Eigenvalues --- 0.33196 0.33214 0.33379 0.33384 0.33899 Eigenvalues --- 0.34226 0.35735 0.35942 0.36215 0.37027 Eigenvalues --- 0.39104 0.39574 0.52358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.51514866D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35254 -0.40524 0.04027 0.01244 -0.00001 Iteration 1 RMS(Cart)= 0.00071878 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R2 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00004 2.07314 R13 2.93670 -0.00011 -0.00006 -0.00038 -0.00044 2.93627 R14 2.69278 0.00007 0.00002 0.00001 0.00003 2.69280 R15 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R16 2.69278 0.00007 0.00001 0.00001 0.00002 2.69280 R17 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R22 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R23 2.67109 0.00000 0.00016 -0.00006 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00008 2.07257 R25 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07821 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A4 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.88931 0.00001 0.00009 0.00008 0.00017 1.88948 A7 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A8 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A11 1.96498 0.00000 0.00005 -0.00010 -0.00004 1.96494 A12 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A13 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A14 1.85113 0.00002 0.00009 0.00016 0.00025 1.85138 A15 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A18 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A19 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A20 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A21 1.98576 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A22 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A23 1.87215 0.00000 0.00017 -0.00002 0.00014 1.87229 A24 1.83096 0.00003 0.00007 0.00019 0.00026 1.83122 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A27 1.98574 -0.00002 -0.00033 -0.00009 -0.00042 1.98532 A28 1.95483 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A29 1.83096 0.00003 0.00007 0.00019 0.00026 1.83123 A30 1.87215 0.00000 0.00016 -0.00002 0.00014 1.87229 A31 1.91179 0.00000 -0.00005 0.00006 0.00001 1.91180 A32 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A34 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A35 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A36 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A38 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A39 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90631 A40 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86459 A43 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 A44 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A45 1.88507 0.00004 0.00005 0.00045 0.00049 1.88556 A46 1.89927 -0.00002 0.00004 -0.00025 -0.00021 1.89905 A47 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A50 1.92111 0.00000 0.00038 -0.00026 0.00012 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D2 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D3 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D4 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D5 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D6 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 3.14093 0.00000 -0.00019 -0.00002 -0.00021 3.14072 D9 -3.14093 0.00000 0.00019 0.00002 0.00021 -3.14072 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09404 0.00001 0.00018 0.00007 0.00025 3.09429 D12 0.94594 0.00002 0.00014 0.00016 0.00030 0.94625 D13 -1.09654 0.00000 0.00027 -0.00004 0.00023 -1.09631 D14 -1.03103 -0.00001 0.00009 -0.00015 -0.00006 -1.03109 D15 3.10406 0.00000 0.00005 -0.00006 -0.00001 3.10405 D16 1.06157 -0.00002 0.00017 -0.00026 -0.00008 1.06149 D17 1.06468 -0.00001 0.00010 -0.00003 0.00007 1.06475 D18 -1.08343 0.00000 0.00006 0.00006 0.00013 -1.08330 D19 -3.12591 -0.00002 0.00019 -0.00014 0.00005 -3.12586 D20 -0.95474 -0.00001 0.00005 -0.00003 0.00002 -0.95473 D21 -3.07833 0.00000 -0.00003 0.00006 0.00003 -3.07830 D22 1.16816 0.00000 0.00013 -0.00004 0.00009 1.16826 D23 1.08173 -0.00002 -0.00005 -0.00009 -0.00015 1.08158 D24 -1.04186 -0.00001 -0.00013 0.00000 -0.00013 -1.04199 D25 -3.07855 -0.00001 0.00003 -0.00010 -0.00007 -3.07862 D26 -3.12040 -0.00001 -0.00007 0.00002 -0.00005 -3.12045 D27 1.03919 0.00000 -0.00015 0.00012 -0.00003 1.03916 D28 -0.99750 0.00000 0.00001 0.00002 0.00003 -0.99747 D29 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D30 -2.14417 0.00001 0.00033 0.00014 0.00047 -2.14370 D31 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D32 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D33 -1.00795 -0.00001 0.00008 -0.00003 0.00004 -1.00791 D34 2.13429 -0.00001 0.00026 -0.00001 0.00025 2.13454 D35 -0.94598 -0.00002 -0.00013 -0.00015 -0.00028 -0.94626 D36 -3.09409 -0.00001 -0.00017 -0.00005 -0.00022 -3.09430 D37 1.09649 0.00000 -0.00025 0.00006 -0.00020 1.09630 D38 -3.10409 0.00000 -0.00005 0.00007 0.00002 -3.10407 D39 1.03099 0.00001 -0.00008 0.00017 0.00009 1.03108 D40 -1.06162 0.00002 -0.00016 0.00027 0.00011 -1.06151 D41 1.08339 0.00000 -0.00005 -0.00005 -0.00010 1.08329 D42 -1.06471 0.00001 -0.00009 0.00005 -0.00004 -1.06476 D43 3.12587 0.00002 -0.00017 0.00015 -0.00002 3.12584 D44 3.07827 0.00000 0.00003 -0.00004 -0.00002 3.07825 D45 -1.16823 0.00000 -0.00014 0.00006 -0.00008 -1.16831 D46 0.95469 0.00001 -0.00006 0.00005 0.00000 0.95469 D47 1.04181 0.00001 0.00013 0.00002 0.00014 1.04195 D48 3.07849 0.00001 -0.00004 0.00012 0.00008 3.07858 D49 -1.08177 0.00002 0.00005 0.00011 0.00016 -1.08161 D50 -1.03925 0.00000 0.00015 -0.00010 0.00005 -1.03920 D51 0.99744 0.00000 -0.00001 0.00000 -0.00001 0.99743 D52 3.12036 0.00001 0.00007 -0.00001 0.00006 3.12042 D53 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D54 2.12046 0.00000 0.00013 -0.00007 0.00006 2.12052 D55 -2.13761 0.00001 0.00035 -0.00003 0.00032 -2.13729 D56 -2.12039 0.00000 -0.00015 0.00005 -0.00010 -2.12050 D57 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00001 D58 2.02515 0.00001 0.00020 0.00003 0.00023 2.02538 D59 2.13768 -0.00001 -0.00037 0.00001 -0.00037 2.13732 D60 -2.02507 -0.00001 -0.00024 -0.00006 -0.00029 -2.02536 D61 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00001 D62 1.86238 0.00002 0.00085 0.00092 0.00177 1.86414 D63 -2.30777 0.00001 0.00092 0.00082 0.00174 -2.30603 D64 -0.22633 0.00001 0.00100 0.00081 0.00181 -0.22452 D65 -1.86244 -0.00002 -0.00082 -0.00090 -0.00172 -1.86416 D66 0.22626 -0.00001 -0.00097 -0.00078 -0.00175 0.22450 D67 2.30770 -0.00001 -0.00089 -0.00080 -0.00169 2.30601 D68 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D69 2.10980 -0.00001 0.00001 -0.00003 -0.00002 2.10978 D70 -2.10425 -0.00001 -0.00001 -0.00010 -0.00012 -2.10436 D71 -2.10971 0.00001 0.00000 0.00000 0.00000 -2.10972 D72 0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00004 D73 2.06919 0.00000 -0.00001 -0.00009 -0.00011 2.06908 D74 2.10434 0.00001 0.00002 0.00007 0.00009 2.10443 D75 -2.06908 0.00000 0.00002 0.00006 0.00008 -2.06900 D76 0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00004 D77 0.37784 -0.00001 -0.00169 -0.00128 -0.00297 0.37487 D78 2.43696 -0.00001 -0.00160 -0.00147 -0.00307 2.43389 D79 -1.73462 -0.00003 -0.00126 -0.00186 -0.00312 -1.73774 D80 -0.37781 0.00001 0.00168 0.00127 0.00295 -0.37486 D81 -2.43693 0.00001 0.00159 0.00146 0.00305 -2.43389 D82 1.73466 0.00002 0.00125 0.00185 0.00309 1.73775 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005541 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-3.073906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627703 -0.668541 1.487548 2 6 0 0.732865 -1.294611 0.116358 3 6 0 0.733325 1.294499 0.114716 4 6 0 0.627945 0.670207 1.486700 5 1 0 0.557906 -1.276348 2.385606 6 1 0 0.558366 1.279179 2.383985 7 6 0 -0.434932 -0.777308 -0.760587 8 1 0 -0.339349 -1.188864 -1.773018 9 6 0 -0.434664 0.776497 -0.761565 10 1 0 -0.338949 1.186746 -1.774514 11 1 0 0.714553 2.387772 0.148083 12 1 0 0.713702 -2.387834 0.151113 13 6 0 2.039234 0.777274 -0.557716 14 1 0 2.104140 1.167140 -1.581526 15 1 0 2.904040 1.169226 -0.014008 16 6 0 2.038969 -0.778705 -0.556710 17 1 0 2.103781 -1.169918 -1.580011 18 1 0 2.903620 -1.170247 -0.012459 19 8 0 -1.723456 -1.143702 -0.274785 20 8 0 -1.723055 1.143948 -0.276212 21 6 0 -2.343574 0.000575 0.276722 22 1 0 -3.402737 0.000583 -0.007970 23 1 0 -2.247085 0.001243 1.372224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397782 1.511021 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145232 3.434673 2.276055 1.086650 2.555528 7 C 2.489003 1.549318 2.534435 2.876683 3.336659 8 H 3.440526 2.174987 3.298676 3.875250 4.255217 9 C 2.876677 2.534435 1.549320 2.489001 3.886393 10 H 3.875250 3.298684 2.174988 3.440525 4.917091 11 H 3.338077 3.682565 1.093943 2.179317 4.296140 12 H 2.179317 1.093943 3.682565 3.338078 2.500526 13 C 2.875050 2.540410 1.557269 2.486531 3.882633 14 H 3.868955 3.289897 2.184626 3.440945 4.909135 15 H 3.288430 3.286562 2.178134 2.771598 4.152508 16 C 2.486523 1.557268 2.540412 2.875041 3.331428 17 H 3.440946 2.184634 3.289924 3.868962 4.257602 18 H 2.771557 2.178126 3.286537 3.288380 3.356239 19 O 2.976499 2.491843 3.483146 3.452851 3.507120 20 O 3.452829 3.483134 2.491845 2.976489 4.259799 21 C 3.277545 3.341811 3.341824 3.277556 3.807428 22 H 4.350719 4.335458 4.335468 4.350728 4.800672 23 H 2.954033 3.483754 3.483774 2.954050 3.244557 6 7 8 9 10 6 H 0.000000 7 C 3.886400 0.000000 8 H 4.917093 1.097056 0.000000 9 C 3.336657 1.553805 2.212412 0.000000 10 H 4.255213 2.212412 2.375611 1.097056 0.000000 11 H 2.500526 3.487797 4.194480 2.178156 2.499742 12 H 4.296141 2.178153 2.499745 3.487795 4.194488 13 C 3.331439 2.929058 3.316673 2.482283 2.702595 14 H 4.257610 3.301773 3.399715 2.696380 2.450778 15 H 3.356284 3.936383 4.378845 3.443839 3.690077 16 C 3.882622 2.482288 2.702597 2.929075 3.316706 17 H 4.909139 2.696417 2.450815 3.301831 3.399798 18 H 4.152450 3.443839 3.690090 3.936383 4.378870 19 O 4.259826 1.424970 2.040218 2.363282 3.097908 20 O 3.507109 2.363282 3.097916 1.424970 2.040219 21 C 3.807445 2.307384 3.103726 2.307386 3.103722 22 H 4.800687 3.159021 3.730218 3.159020 3.730209 23 H 3.244585 2.904982 3.866310 2.904986 3.866312 11 12 13 14 15 11 H 0.000000 12 H 4.775606 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532279 4.192039 1.097449 0.000000 15 H 2.510972 4.180612 1.094137 1.759818 0.000000 16 C 3.503910 2.201508 1.555980 2.200184 2.199389 17 H 4.192066 2.532277 2.200184 2.337059 2.926496 18 H 4.180584 2.510978 2.199388 2.926520 2.339474 19 O 4.312077 2.769295 4.234151 4.658116 5.179900 20 O 2.769307 4.312061 3.790582 4.043736 4.634587 21 C 3.881674 3.881650 4.528637 4.959447 5.384024 22 H 4.761838 4.761819 5.524538 5.844881 6.414141 23 H 3.995666 3.995630 4.764391 5.386753 5.460761 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790586 4.043766 4.634582 0.000000 20 O 4.234158 4.658169 5.179882 2.287650 0.000000 21 C 4.528638 4.959483 5.384003 1.413533 1.413534 22 H 5.524543 5.844923 6.414125 2.049528 2.049529 23 H 4.764384 5.386775 5.460722 2.073096 2.073095 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 -0.632215 0.669366 1.479904 2 6 0 -0.731369 1.294554 0.107864 3 6 0 -0.731379 -1.294557 0.107852 4 6 0 -0.632225 -0.669383 1.479898 5 1 0 -0.566527 1.277750 2.377881 6 1 0 -0.566544 -1.277777 2.377869 7 6 0 0.440415 0.776901 -0.763538 8 1 0 0.349278 1.187804 -1.776645 9 6 0 0.440417 -0.776904 -0.763538 10 1 0 0.349289 -1.187807 -1.776646 11 1 0 -0.712571 -2.387805 0.141991 12 1 0 -0.712548 2.387802 0.142015 13 6 0 -2.034366 -0.777982 -0.570722 14 1 0 -2.094639 -1.168504 -1.594565 15 1 0 -2.901521 -1.169741 -0.030628 16 6 0 -2.034370 0.777998 -0.570695 17 1 0 -2.094686 1.168556 -1.594522 18 1 0 -2.901506 1.169732 -0.030552 19 8 0 1.726697 1.143825 -0.272228 20 8 0 1.726693 -1.143825 -0.272213 21 6 0 2.344545 0.000003 0.282761 22 1 0 3.404968 -0.000001 0.002794 23 1 0 2.243172 0.000009 1.377822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406867 1.1622975 1.0592411 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066262694 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\Product endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000088 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001314 0.000043565 0.000021360 2 6 -0.000002348 -0.000024129 -0.000058375 3 6 -0.000002681 0.000023922 -0.000058928 4 6 -0.000001265 -0.000043584 0.000021268 5 1 -0.000001159 -0.000010964 0.000005443 6 1 -0.000001180 0.000010860 0.000005413 7 6 0.000055191 0.000081590 -0.000014166 8 1 0.000008275 0.000006841 0.000004908 9 6 0.000055731 -0.000081309 -0.000013768 10 1 0.000008290 -0.000006945 0.000004953 11 1 -0.000002378 -0.000015125 0.000005301 12 1 -0.000002160 0.000015032 0.000005317 13 6 0.000011707 0.000031704 0.000010775 14 1 -0.000002838 -0.000002785 0.000004445 15 1 -0.000009857 -0.000003222 -0.000003355 16 6 0.000011781 -0.000031379 0.000011237 17 1 -0.000003341 0.000002547 0.000004383 18 1 -0.000009531 0.000003230 -0.000003792 19 8 -0.000044911 0.000011875 0.000043468 20 8 -0.000045101 -0.000012057 0.000043719 21 6 0.000005352 0.000000429 -0.000061646 22 1 -0.000015913 -0.000000036 0.000024445 23 1 -0.000010348 -0.000000062 -0.000002407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081590 RMS 0.000026761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066260 RMS 0.000011526 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.97D-07 DEPred=-3.07D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.81D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03011 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05009 0.05542 0.06536 0.06876 Eigenvalues --- 0.07561 0.07568 0.07741 0.07961 0.08391 Eigenvalues --- 0.08444 0.08784 0.09670 0.10147 0.10450 Eigenvalues --- 0.11750 0.12153 0.12470 0.14617 0.16000 Eigenvalues --- 0.16845 0.18528 0.20214 0.24231 0.24781 Eigenvalues --- 0.25537 0.25822 0.27419 0.28066 0.28589 Eigenvalues --- 0.30136 0.32893 0.32908 0.33020 0.33195 Eigenvalues --- 0.33197 0.33232 0.33338 0.33379 0.33902 Eigenvalues --- 0.34506 0.35090 0.35950 0.36215 0.36341 Eigenvalues --- 0.39110 0.39417 0.51265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.12743620D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13143 -0.03371 -0.18655 0.08298 0.00585 Iteration 1 RMS(Cart)= 0.00014708 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R13 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R14 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R15 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R16 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R19 2.94038 0.00002 -0.00001 0.00008 0.00007 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R25 2.07821 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00009 -0.00002 0.00008 2.16511 A4 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A5 1.96494 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A6 1.88948 0.00000 0.00000 0.00001 0.00001 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A14 1.85138 0.00000 0.00007 0.00000 0.00008 1.85146 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A16 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A17 2.16503 0.00001 0.00009 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A20 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A21 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A22 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A23 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A24 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A25 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A27 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A28 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A29 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A31 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A32 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A33 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91181 0.00000 -0.00002 0.00001 -0.00002 1.91180 A39 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A42 1.86459 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88556 -0.00002 0.00004 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D2 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12538 D3 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D4 2.14370 0.00000 -0.00010 0.00007 -0.00004 2.14366 D5 0.01529 0.00000 -0.00005 0.00008 0.00004 0.01533 D6 -2.13453 0.00000 -0.00003 0.00005 0.00001 -2.13451 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D9 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09429 0.00000 -0.00002 0.00003 0.00001 3.09430 D12 0.94625 0.00000 0.00005 0.00001 0.00006 0.94630 D13 -1.09631 0.00000 -0.00003 0.00005 0.00002 -1.09629 D14 -1.03109 0.00000 -0.00007 -0.00002 -0.00009 -1.03118 D15 3.10405 0.00000 0.00000 -0.00005 -0.00005 3.10400 D16 1.06149 0.00000 -0.00008 -0.00001 -0.00009 1.06140 D17 1.06475 0.00000 -0.00004 0.00005 0.00001 1.06475 D18 -1.08330 0.00000 0.00003 0.00002 0.00005 -1.08325 D19 -3.12586 0.00000 -0.00005 0.00006 0.00001 -3.12584 D20 -0.95473 -0.00001 -0.00005 0.00002 -0.00003 -0.95476 D21 -3.07830 0.00000 -0.00003 0.00004 0.00001 -3.07829 D22 1.16826 0.00000 0.00000 0.00000 0.00000 1.16826 D23 1.08158 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D24 -1.04199 0.00000 -0.00003 -0.00001 -0.00005 -1.04204 D25 -3.07862 0.00000 0.00000 -0.00006 -0.00006 -3.07868 D26 -3.12045 0.00000 -0.00003 0.00003 0.00000 -3.12045 D27 1.03916 0.00000 -0.00001 0.00005 0.00004 1.03920 D28 -0.99747 0.00000 0.00002 0.00001 0.00003 -0.99744 D29 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D30 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D31 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12538 D32 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D33 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D34 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D35 -0.94626 0.00000 -0.00004 0.00000 -0.00004 -0.94631 D36 -3.09430 0.00000 0.00002 -0.00003 0.00000 -3.09431 D37 1.09630 0.00000 0.00003 -0.00004 -0.00001 1.09629 D38 -3.10407 0.00000 0.00001 0.00006 0.00006 -3.10400 D39 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D40 -1.06151 0.00000 0.00009 0.00001 0.00010 -1.06141 D41 1.08329 0.00000 -0.00002 -0.00002 -0.00004 1.08325 D42 -1.06476 0.00000 0.00004 -0.00004 0.00000 -1.06476 D43 3.12584 0.00000 0.00005 -0.00006 0.00000 3.12584 D44 3.07825 0.00000 0.00004 -0.00003 0.00002 3.07827 D45 -1.16831 0.00000 0.00001 0.00002 0.00003 -1.16828 D46 0.95469 0.00001 0.00006 0.00000 0.00005 0.95474 D47 1.04195 0.00000 0.00004 0.00003 0.00007 1.04202 D48 3.07858 0.00000 0.00001 0.00007 0.00008 3.07866 D49 -1.08161 0.00001 0.00005 0.00005 0.00010 -1.08151 D50 -1.03920 0.00000 0.00002 -0.00004 -0.00002 -1.03922 D51 0.99743 0.00000 -0.00001 0.00001 -0.00001 0.99742 D52 3.12042 0.00000 0.00003 -0.00001 0.00002 3.12044 D53 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D54 2.12052 0.00000 -0.00004 0.00000 -0.00004 2.12048 D55 -2.13729 0.00000 -0.00004 0.00010 0.00006 -2.13724 D56 -2.12050 0.00000 0.00003 -0.00001 0.00002 -2.12047 D57 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D58 2.02538 0.00000 -0.00001 0.00010 0.00009 2.02547 D59 2.13732 0.00000 0.00003 -0.00011 -0.00007 2.13724 D60 -2.02536 0.00000 0.00000 -0.00010 -0.00011 -2.02547 D61 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D62 1.86414 0.00001 0.00031 0.00015 0.00046 1.86460 D63 -2.30603 0.00001 0.00030 0.00011 0.00041 -2.30562 D64 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D65 -1.86416 -0.00001 -0.00030 -0.00014 -0.00045 -1.86461 D66 0.22450 0.00000 -0.00025 -0.00016 -0.00041 0.22410 D67 2.30601 -0.00001 -0.00029 -0.00010 -0.00039 2.30562 D68 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D69 2.10978 0.00000 -0.00004 -0.00002 -0.00006 2.10972 D70 -2.10436 0.00000 -0.00005 0.00002 -0.00003 -2.10439 D71 -2.10972 0.00000 0.00003 -0.00001 0.00002 -2.10969 D72 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D73 2.06908 0.00000 -0.00002 0.00002 0.00001 2.06909 D74 2.10443 0.00000 0.00004 -0.00004 -0.00001 2.10442 D75 -2.06900 0.00000 0.00000 -0.00005 -0.00005 -2.06905 D76 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D77 0.37487 -0.00001 -0.00043 -0.00027 -0.00071 0.37416 D78 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D79 -1.73774 0.00000 -0.00031 -0.00028 -0.00059 -1.73833 D80 -0.37486 0.00001 0.00043 0.00027 0.00070 -0.37416 D81 -2.43389 -0.00001 0.00036 0.00008 0.00043 -2.43345 D82 1.73775 0.00000 0.00030 0.00028 0.00058 1.73834 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001213 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-4.926859D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8347 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2594 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7825 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0769 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0692 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8345 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.26 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7826 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0764 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0473 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3555 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5189 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7506 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9965 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2743 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9214 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3554 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7507 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9965 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9215 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2744 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5381 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2242 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8462 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9801 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3727 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5388 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2236 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8463 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9799 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8329 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7574 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0348 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8077 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8076 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5274 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1266 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0752 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.749 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8249 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8763 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2995 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.95 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9497 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2897 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2159 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8141 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0772 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.849 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.819 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0054 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0684 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0983 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7017 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3735 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9363 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.97 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7017 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.392 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7888 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5395 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1507 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1263 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8248 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.075 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8761 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7489 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.3 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2169 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2906 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8131 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.85 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0763 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.82 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0677 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.006 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0977 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.371 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.939 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.6996 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.6994 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3894 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9719 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5417 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1484 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.787 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0007 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4967 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4579 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4954 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0005 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.046 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4592 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0448 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0006 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8074 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1259 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8642 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8084 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8632 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.1249 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0015 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8815 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5712 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8778 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0022 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5495 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.575 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.545 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0023 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4783 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4518 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5653 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4779 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4514 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.5658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627703 -0.668541 1.487548 2 6 0 0.732865 -1.294611 0.116358 3 6 0 0.733325 1.294499 0.114716 4 6 0 0.627945 0.670207 1.486700 5 1 0 0.557906 -1.276348 2.385606 6 1 0 0.558366 1.279179 2.383985 7 6 0 -0.434932 -0.777308 -0.760587 8 1 0 -0.339349 -1.188864 -1.773018 9 6 0 -0.434664 0.776497 -0.761565 10 1 0 -0.338949 1.186746 -1.774514 11 1 0 0.714553 2.387772 0.148083 12 1 0 0.713702 -2.387834 0.151113 13 6 0 2.039234 0.777274 -0.557716 14 1 0 2.104140 1.167140 -1.581526 15 1 0 2.904040 1.169226 -0.014008 16 6 0 2.038969 -0.778705 -0.556710 17 1 0 2.103781 -1.169918 -1.580011 18 1 0 2.903620 -1.170247 -0.012459 19 8 0 -1.723456 -1.143702 -0.274785 20 8 0 -1.723055 1.143948 -0.276212 21 6 0 -2.343574 0.000575 0.276722 22 1 0 -3.402737 0.000583 -0.007970 23 1 0 -2.247085 0.001243 1.372224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397782 1.511021 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145232 3.434673 2.276055 1.086650 2.555528 7 C 2.489003 1.549318 2.534435 2.876683 3.336659 8 H 3.440526 2.174987 3.298676 3.875250 4.255217 9 C 2.876677 2.534435 1.549320 2.489001 3.886393 10 H 3.875250 3.298684 2.174988 3.440525 4.917091 11 H 3.338077 3.682565 1.093943 2.179317 4.296140 12 H 2.179317 1.093943 3.682565 3.338078 2.500526 13 C 2.875050 2.540410 1.557269 2.486531 3.882633 14 H 3.868955 3.289897 2.184626 3.440945 4.909135 15 H 3.288430 3.286562 2.178134 2.771598 4.152508 16 C 2.486523 1.557268 2.540412 2.875041 3.331428 17 H 3.440946 2.184634 3.289924 3.868962 4.257602 18 H 2.771557 2.178126 3.286537 3.288380 3.356239 19 O 2.976499 2.491843 3.483146 3.452851 3.507120 20 O 3.452829 3.483134 2.491845 2.976489 4.259799 21 C 3.277545 3.341811 3.341824 3.277556 3.807428 22 H 4.350719 4.335458 4.335468 4.350728 4.800672 23 H 2.954033 3.483754 3.483774 2.954050 3.244557 6 7 8 9 10 6 H 0.000000 7 C 3.886400 0.000000 8 H 4.917093 1.097056 0.000000 9 C 3.336657 1.553805 2.212412 0.000000 10 H 4.255213 2.212412 2.375611 1.097056 0.000000 11 H 2.500526 3.487797 4.194480 2.178156 2.499742 12 H 4.296141 2.178153 2.499745 3.487795 4.194488 13 C 3.331439 2.929058 3.316673 2.482283 2.702595 14 H 4.257610 3.301773 3.399715 2.696380 2.450778 15 H 3.356284 3.936383 4.378845 3.443839 3.690077 16 C 3.882622 2.482288 2.702597 2.929075 3.316706 17 H 4.909139 2.696417 2.450815 3.301831 3.399798 18 H 4.152450 3.443839 3.690090 3.936383 4.378870 19 O 4.259826 1.424970 2.040218 2.363282 3.097908 20 O 3.507109 2.363282 3.097916 1.424970 2.040219 21 C 3.807445 2.307384 3.103726 2.307386 3.103722 22 H 4.800687 3.159021 3.730218 3.159020 3.730209 23 H 3.244585 2.904982 3.866310 2.904986 3.866312 11 12 13 14 15 11 H 0.000000 12 H 4.775606 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532279 4.192039 1.097449 0.000000 15 H 2.510972 4.180612 1.094137 1.759818 0.000000 16 C 3.503910 2.201508 1.555980 2.200184 2.199389 17 H 4.192066 2.532277 2.200184 2.337059 2.926496 18 H 4.180584 2.510978 2.199388 2.926520 2.339474 19 O 4.312077 2.769295 4.234151 4.658116 5.179900 20 O 2.769307 4.312061 3.790582 4.043736 4.634587 21 C 3.881674 3.881650 4.528637 4.959447 5.384024 22 H 4.761838 4.761819 5.524538 5.844881 6.414141 23 H 3.995666 3.995630 4.764391 5.386753 5.460761 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790586 4.043766 4.634582 0.000000 20 O 4.234158 4.658169 5.179882 2.287650 0.000000 21 C 4.528638 4.959483 5.384003 1.413533 1.413534 22 H 5.524543 5.844923 6.414125 2.049528 2.049529 23 H 4.764384 5.386775 5.460722 2.073096 2.073095 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 -0.632215 0.669366 1.479904 2 6 0 -0.731369 1.294554 0.107864 3 6 0 -0.731379 -1.294557 0.107852 4 6 0 -0.632225 -0.669383 1.479898 5 1 0 -0.566527 1.277750 2.377881 6 1 0 -0.566544 -1.277777 2.377869 7 6 0 0.440415 0.776901 -0.763538 8 1 0 0.349278 1.187804 -1.776645 9 6 0 0.440417 -0.776904 -0.763538 10 1 0 0.349289 -1.187807 -1.776646 11 1 0 -0.712571 -2.387805 0.141991 12 1 0 -0.712548 2.387802 0.142015 13 6 0 -2.034366 -0.777982 -0.570722 14 1 0 -2.094639 -1.168504 -1.594565 15 1 0 -2.901521 -1.169741 -0.030628 16 6 0 -2.034370 0.777998 -0.570695 17 1 0 -2.094686 1.168556 -1.594522 18 1 0 -2.901506 1.169732 -0.030552 19 8 0 1.726697 1.143825 -0.272228 20 8 0 1.726693 -1.143825 -0.272213 21 6 0 2.344545 0.000003 0.282761 22 1 0 3.404968 -0.000001 0.002794 23 1 0 2.243172 0.000009 1.377822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406867 1.1622975 1.0592411 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 4 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 0.00091 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-0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892630 0.365726 0.331143 -0.034798 0.005480 -0.037270 8 H 0.365726 0.627299 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034798 4.892629 0.365725 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365725 0.627300 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033795 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005206 0.006535 -0.001858 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033794 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001859 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246287 -0.041649 -0.036361 0.002296 -0.000065 0.000432 20 O -0.036360 0.002296 0.246286 -0.041649 0.000432 -0.000065 21 C -0.059601 0.006309 -0.059601 0.006308 -0.000365 -0.000365 22 H 0.003253 0.000260 0.003252 0.000260 -0.000004 -0.000004 23 H 0.001235 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029884 0.005205 -0.004543 2 C -0.043913 0.001133 0.001518 0.327552 -0.036318 -0.025572 3 C 0.327552 -0.036320 -0.025571 -0.043914 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030770 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033794 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033795 -0.005206 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001859 -0.002562 13 C 5.111682 0.360620 0.367223 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111680 0.360620 0.367222 17 H -0.032473 -0.008683 0.004279 0.360620 0.605967 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367222 -0.036783 0.583398 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.049861 0.000023 0.000408 -0.000444 0.002649 3 C 0.000024 -0.049861 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001422 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246287 -0.036360 -0.059601 0.003253 0.001235 8 H -0.041649 0.002296 0.006309 0.000260 -0.000527 9 C -0.036361 0.246286 -0.059601 0.003252 0.001235 10 H 0.002296 -0.041649 0.006308 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247637 -0.048662 0.264797 -0.034084 -0.049626 20 O -0.048662 8.247639 0.264797 -0.034084 -0.049626 21 C 0.264797 0.264797 4.639606 0.364983 0.358832 22 H -0.034084 -0.034084 0.364983 0.627350 -0.069857 23 H -0.049626 -0.049626 0.358832 -0.069857 0.673620 Mulliken charges: 1 1 C -0.113999 2 C -0.147983 3 C -0.147984 4 C -0.113996 5 H 0.131078 6 H 0.131078 7 C 0.129723 8 H 0.133402 9 C 0.129724 10 H 0.133402 11 H 0.131865 12 H 0.131866 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276458 17 H 0.135870 18 H 0.146875 19 O -0.508716 20 O -0.508717 21 C 0.211412 22 H 0.138807 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017079 2 C -0.016118 3 C -0.016119 4 C 0.017082 7 C 0.263126 9 C 0.263126 13 C 0.006286 16 C 0.006287 19 O -0.508716 20 O -0.508717 21 C 0.476685 Electronic spatial extent (au): = 1343.1035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= -0.0001 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7017 YYYY= -445.6098 ZZZZ= -349.6686 XXXY= 0.0002 XXXZ= 5.4142 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= -2.3191 ZZZY= -0.0001 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0001 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066262694D+02 E-N=-2.515053784656D+03 KE= 4.960199769463D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613843 1.655554 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004351 23 O -0.499175 1.573286 24 O -0.497108 1.188454 25 O -0.482779 1.455073 26 O -0.463443 1.149505 27 O -0.438168 1.470880 28 O -0.425411 1.185419 29 O -0.410119 1.247952 30 O -0.400080 1.349450 31 O -0.392427 1.552672 32 O -0.380534 1.272573 33 O -0.377141 1.418580 34 O -0.348714 1.567190 35 O -0.344940 1.574097 36 O -0.325571 2.237083 37 O -0.309059 1.459704 38 O -0.302317 1.580023 39 O -0.261941 1.612208 40 O -0.257652 2.138171 41 O -0.232181 1.732966 42 V 0.017469 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288854 45 V 0.116760 0.925706 46 V 0.126804 1.647526 47 V 0.139419 1.036995 48 V 0.145294 1.227537 49 V 0.145501 1.326055 50 V 0.161939 1.279274 51 V 0.163583 1.437118 52 V 0.165199 1.462191 53 V 0.184130 1.231464 54 V 0.185444 1.244468 55 V 0.195132 1.330528 56 V 0.206792 1.720955 57 V 0.211609 1.642385 58 V 0.224739 1.678887 59 V 0.228396 1.345013 60 V 0.238406 2.262715 61 V 0.239834 1.342932 62 V 0.256817 1.671846 63 V 0.284356 1.908821 64 V 0.316901 2.134023 65 V 0.344926 1.940993 66 V 0.412314 2.084227 67 V 0.414580 2.306745 68 V 0.482693 1.591793 69 V 0.507010 2.120539 70 V 0.527164 1.955133 71 V 0.535601 1.884552 72 V 0.540798 2.626999 73 V 0.559943 2.117033 74 V 0.564685 2.336906 75 V 0.581442 1.864689 76 V 0.596313 2.428203 77 V 0.607635 2.275309 78 V 0.616797 2.488712 79 V 0.637086 2.072865 80 V 0.639006 2.727387 81 V 0.655241 2.555913 82 V 0.686248 2.595891 83 V 0.686549 2.258095 84 V 0.708335 2.306681 85 V 0.730288 2.110506 86 V 0.752589 2.250409 87 V 0.794190 2.417481 88 V 0.802982 2.483150 89 V 0.817738 2.356042 90 V 0.825673 2.815879 91 V 0.838850 2.570432 92 V 0.841881 2.706109 93 V 0.854250 2.520524 94 V 0.856024 2.398352 95 V 0.857284 2.699938 96 V 0.876615 2.743623 97 V 0.888611 2.396611 98 V 0.889500 2.818865 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697229 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964051 2.503739 105 V 0.977223 2.597611 106 V 1.008642 2.595914 107 V 1.070070 2.655760 108 V 1.107316 2.604109 109 V 1.108403 2.749579 110 V 1.147202 2.600385 111 V 1.178598 2.470606 112 V 1.195584 2.769827 113 V 1.215934 2.252886 114 V 1.272005 2.385670 115 V 1.284792 2.421371 116 V 1.300878 2.671130 117 V 1.385275 2.960365 118 V 1.393039 2.854086 119 V 1.479624 2.625836 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618787 2.806168 124 V 1.636166 2.820494 125 V 1.681341 2.894473 126 V 1.707063 3.007275 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004563 131 V 1.761733 3.038215 132 V 1.798944 3.075333 133 V 1.834618 3.160421 134 V 1.851491 3.053066 135 V 1.865302 3.147537 136 V 1.878027 3.566523 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421987 140 V 1.999321 3.447039 141 V 2.013071 3.952867 142 V 2.026601 3.614267 143 V 2.043209 3.410280 144 V 2.045764 3.629237 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117960 3.452021 148 V 2.137188 3.626209 149 V 2.218586 3.817097 150 V 2.222344 3.630895 151 V 2.245368 3.718333 152 V 2.250939 3.954333 153 V 2.282065 3.635580 154 V 2.285166 3.656069 155 V 2.310645 3.676162 156 V 2.364173 3.797308 157 V 2.417371 3.754904 158 V 2.420579 3.906938 159 V 2.446787 3.920772 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967505 163 V 2.546863 4.033791 164 V 2.589885 4.107259 165 V 2.630359 4.334964 166 V 2.667283 4.166696 167 V 2.674615 4.225478 168 V 2.696777 4.184090 169 V 2.699856 4.172213 170 V 2.702999 4.205266 171 V 2.743157 4.380074 172 V 2.819703 4.336327 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888330 4.567135 176 V 2.937285 4.677536 177 V 2.970389 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211084 181 V 4.204138 10.679782 182 V 4.275298 10.184721 183 V 4.293750 10.399079 184 V 4.418465 10.691725 185 V 4.422059 10.511252 186 V 4.564750 10.565206 187 V 4.570098 10.684285 188 V 4.723816 11.154863 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199769463D+02 1|1| IMPERIAL COLLEGE-CHWS-140|FOpt|RB3LYP|6-31G(d)|C9H12O2|YG5515|18- Mar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full||Title Card Required||0,1|C,0.6277030238,-0 .6685409304,1.4875484319|C,0.7328652785,-1.2946110583,0.1163576548|C,0 .7333246873,1.2944991334,0.1147156423|C,0.6279445257,0.6702074942,1.48 66996319|H,0.5579060676,-1.276348117,2.3856056271|H,0.5583661609,1.279 1789066,2.3839848258|C,-0.4349321392,-0.7773076782,-0.760586601|H,-0.3 393494704,-1.1888641241,-1.7730179707|C,-0.4346641214,0.7764971072,-0. 7615647651|H,-0.3389491667,1.1867459113,-1.7745144864|H,0.7145533002,2 .3877718076,0.1480826085|H,0.7137023117,-2.3878335719,0.1511126641|C,2 .0392340904,0.777274256,-0.5577163911|H,2.1041395318,1.1671404129,-1.5 815261309|H,2.9040401602,1.1692264715,-0.014007609|C,2.038968673,-0.77 87051775,-0.5567098215|H,2.1037808455,-1.1699181364,-1.5800111623|H,2. 9036195786,-1.1702465809,-0.0124585886|O,-1.7234557416,-1.1437015856,- 0.2747854614|O,-1.7230550703,1.1439476529,-0.2762115136|C,-2.343573549 2,0.000575132,0.2767220229|H,-3.4027374135,0.0005831524,-0.0079700365| H,-2.247084563,0.0012425223,1.3722244288||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-500.5857096|RMSD=4.099e-009|RMSF=2.676e-005|Dipole=0.659009 ,-0.0000936,0.0376188|Quadrupole=-0.6952175,-1.334075,2.0292925,-0.001 0137,-1.4610562,0.0023472|PG=C01 [X(C9H12O2)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 26 minutes 51.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 17:12:52 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\Product endo opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6277030238,-0.6685409304,1.4875484319 C,0,0.7328652785,-1.2946110583,0.1163576548 C,0,0.7333246873,1.2944991334,0.1147156423 C,0,0.6279445257,0.6702074942,1.4866996319 H,0,0.5579060676,-1.276348117,2.3856056271 H,0,0.5583661609,1.2791789066,2.3839848258 C,0,-0.4349321392,-0.7773076782,-0.760586601 H,0,-0.3393494704,-1.1888641241,-1.7730179707 C,0,-0.4346641214,0.7764971072,-0.7615647651 H,0,-0.3389491667,1.1867459113,-1.7745144864 H,0,0.7145533002,2.3877718076,0.1480826085 H,0,0.7137023117,-2.3878335719,0.1511126641 C,0,2.0392340904,0.777274256,-0.5577163911 H,0,2.1041395318,1.1671404129,-1.5815261309 H,0,2.9040401602,1.1692264715,-0.014007609 C,0,2.038968673,-0.7787051775,-0.5567098215 H,0,2.1037808455,-1.1699181364,-1.5800111623 H,0,2.9036195786,-1.1702465809,-0.0124585886 O,0,-1.7234557416,-1.1437015856,-0.2747854614 O,0,-1.7230550703,1.1439476529,-0.2762115136 C,0,-2.3435735492,0.000575132,0.2767220229 H,0,-3.4027374135,0.0005831524,-0.0079700365 H,0,-2.247084563,0.0012425223,1.3722244288 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5538 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.425 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.425 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.556 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8347 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.2594 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.7825 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0769 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.0692 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.8345 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.26 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.7826 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0764 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.069 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4404 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0473 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3555 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5189 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.7506 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9965 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.2743 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9214 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5188 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.3554 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.7507 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9965 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9215 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.2744 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.5381 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2242 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3728 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.8328 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8462 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9801 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.3727 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.5388 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2236 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8463 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9799 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8329 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.7574 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.7575 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0348 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8077 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5274 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0784 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.1266 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.0752 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.749 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.8249 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8763 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.2995 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.95 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9497 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.2897 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.2159 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.8141 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.0772 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.849 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 60.819 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.0054 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.0684 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0983 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7017 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.3735 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.9363 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.97 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.7017 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -176.392 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7888 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.5395 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.1507 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.1263 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.8248 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.075 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8761 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7489 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.3 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.2169 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.2906 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.8131 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.85 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.0763 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -60.82 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.0677 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.006 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0977 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.371 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.939 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.6996 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.6994 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 176.3894 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.9719 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.5417 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.1484 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.787 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0007 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.4967 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -122.4579 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.4954 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0005 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 116.046 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 122.4592 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -116.0448 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0006 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 106.8074 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -132.1259 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -12.8642 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -106.8084 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 12.8632 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 132.1249 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0015 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.8815 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.5712 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.8778 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0022 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.5495 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.575 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.545 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0023 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 21.4783 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 139.4518 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -99.5653 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -21.4779 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -139.4514 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 99.5658 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 0.627703 -0.668541 1.487548 2 6 0 0.732865 -1.294611 0.116358 3 6 0 0.733325 1.294499 0.114716 4 6 0 0.627945 0.670207 1.486700 5 1 0 0.557906 -1.276348 2.385606 6 1 0 0.558366 1.279179 2.383985 7 6 0 -0.434932 -0.777308 -0.760587 8 1 0 -0.339349 -1.188864 -1.773018 9 6 0 -0.434664 0.776497 -0.761565 10 1 0 -0.338949 1.186746 -1.774514 11 1 0 0.714553 2.387772 0.148083 12 1 0 0.713702 -2.387834 0.151113 13 6 0 2.039234 0.777274 -0.557716 14 1 0 2.104140 1.167140 -1.581526 15 1 0 2.904040 1.169226 -0.014008 16 6 0 2.038969 -0.778705 -0.556710 17 1 0 2.103781 -1.169918 -1.580011 18 1 0 2.903620 -1.170247 -0.012459 19 8 0 -1.723456 -1.143702 -0.274785 20 8 0 -1.723055 1.143948 -0.276212 21 6 0 -2.343574 0.000575 0.276722 22 1 0 -3.402737 0.000583 -0.007970 23 1 0 -2.247085 0.001243 1.372224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397782 1.511021 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145232 3.434673 2.276055 1.086650 2.555528 7 C 2.489003 1.549318 2.534435 2.876683 3.336659 8 H 3.440526 2.174987 3.298676 3.875250 4.255217 9 C 2.876677 2.534435 1.549320 2.489001 3.886393 10 H 3.875250 3.298684 2.174988 3.440525 4.917091 11 H 3.338077 3.682565 1.093943 2.179317 4.296140 12 H 2.179317 1.093943 3.682565 3.338078 2.500526 13 C 2.875050 2.540410 1.557269 2.486531 3.882633 14 H 3.868955 3.289897 2.184626 3.440945 4.909135 15 H 3.288430 3.286562 2.178134 2.771598 4.152508 16 C 2.486523 1.557268 2.540412 2.875041 3.331428 17 H 3.440946 2.184634 3.289924 3.868962 4.257602 18 H 2.771557 2.178126 3.286537 3.288380 3.356239 19 O 2.976499 2.491843 3.483146 3.452851 3.507120 20 O 3.452829 3.483134 2.491845 2.976489 4.259799 21 C 3.277545 3.341811 3.341824 3.277556 3.807428 22 H 4.350719 4.335458 4.335468 4.350728 4.800672 23 H 2.954033 3.483754 3.483774 2.954050 3.244557 6 7 8 9 10 6 H 0.000000 7 C 3.886400 0.000000 8 H 4.917093 1.097056 0.000000 9 C 3.336657 1.553805 2.212412 0.000000 10 H 4.255213 2.212412 2.375611 1.097056 0.000000 11 H 2.500526 3.487797 4.194480 2.178156 2.499742 12 H 4.296141 2.178153 2.499745 3.487795 4.194488 13 C 3.331439 2.929058 3.316673 2.482283 2.702595 14 H 4.257610 3.301773 3.399715 2.696380 2.450778 15 H 3.356284 3.936383 4.378845 3.443839 3.690077 16 C 3.882622 2.482288 2.702597 2.929075 3.316706 17 H 4.909139 2.696417 2.450815 3.301831 3.399798 18 H 4.152450 3.443839 3.690090 3.936383 4.378870 19 O 4.259826 1.424970 2.040218 2.363282 3.097908 20 O 3.507109 2.363282 3.097916 1.424970 2.040219 21 C 3.807445 2.307384 3.103726 2.307386 3.103722 22 H 4.800687 3.159021 3.730218 3.159020 3.730209 23 H 3.244585 2.904982 3.866310 2.904986 3.866312 11 12 13 14 15 11 H 0.000000 12 H 4.775606 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532279 4.192039 1.097449 0.000000 15 H 2.510972 4.180612 1.094137 1.759818 0.000000 16 C 3.503910 2.201508 1.555980 2.200184 2.199389 17 H 4.192066 2.532277 2.200184 2.337059 2.926496 18 H 4.180584 2.510978 2.199388 2.926520 2.339474 19 O 4.312077 2.769295 4.234151 4.658116 5.179900 20 O 2.769307 4.312061 3.790582 4.043736 4.634587 21 C 3.881674 3.881650 4.528637 4.959447 5.384024 22 H 4.761838 4.761819 5.524538 5.844881 6.414141 23 H 3.995666 3.995630 4.764391 5.386753 5.460761 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790586 4.043766 4.634582 0.000000 20 O 4.234158 4.658169 5.179882 2.287650 0.000000 21 C 4.528638 4.959483 5.384003 1.413533 1.413534 22 H 5.524543 5.844923 6.414125 2.049528 2.049529 23 H 4.764384 5.386775 5.460722 2.073096 2.073095 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 -0.632215 0.669366 1.479904 2 6 0 -0.731369 1.294554 0.107864 3 6 0 -0.731379 -1.294557 0.107852 4 6 0 -0.632225 -0.669383 1.479898 5 1 0 -0.566527 1.277750 2.377881 6 1 0 -0.566544 -1.277777 2.377869 7 6 0 0.440415 0.776901 -0.763538 8 1 0 0.349278 1.187804 -1.776645 9 6 0 0.440417 -0.776904 -0.763538 10 1 0 0.349289 -1.187807 -1.776646 11 1 0 -0.712571 -2.387805 0.141991 12 1 0 -0.712548 2.387802 0.142015 13 6 0 -2.034366 -0.777982 -0.570722 14 1 0 -2.094639 -1.168504 -1.594565 15 1 0 -2.901521 -1.169741 -0.030628 16 6 0 -2.034370 0.777998 -0.570695 17 1 0 -2.094686 1.168556 -1.594522 18 1 0 -2.901506 1.169732 -0.030552 19 8 0 1.726697 1.143825 -0.272228 20 8 0 1.726693 -1.143825 -0.272213 21 6 0 2.344545 0.000003 0.282761 22 1 0 3.404968 -0.000001 0.002794 23 1 0 2.243172 0.000009 1.377822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406867 1.1622975 1.0592411 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.194713900185 1.264918036457 2.796613948642 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 -1.194713900185 1.264918036457 2.796613948642 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 -1.194713900185 1.264918036457 2.796613948642 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.194713900185 1.264918036457 2.796613948642 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.382087561330 2.446352980721 0.203833273811 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.382087561330 2.446352980721 0.203833273811 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.382087561330 2.446352980721 0.203833273811 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.382087561330 2.446352980721 0.203833273811 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.382106953681 -2.446357270391 0.203810704573 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.382106953681 -2.446357270391 0.203810704573 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.382106953681 -2.446357270391 0.203810704573 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.382106953681 -2.446357270391 0.203810704573 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.194731404768 -1.264950396437 2.796602687012 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.194731404768 -1.264950396437 2.796602687012 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.194731404768 -1.264950396437 2.796602687012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.194731404768 -1.264950396437 2.796602687012 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.070581413340 2.414598284020 4.493542971743 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 -1.070581413340 2.414598284020 4.493542971743 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.070613107620 -2.414648965062 4.493520474308 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 -1.070613107620 -2.414648965062 4.493520474308 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.832264008000 1.468130885638 -1.442878160593 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 0.832264008000 1.468130885638 -1.442878160593 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 0.832264008000 1.468130885638 -1.442878160593 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.832264008000 1.468130885638 -1.442878160593 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.660039108740 2.244623790344 -3.357372428144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.660039108740 2.244623790344 -3.357372428144 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.832266836178 -1.468135248202 -1.442877924428 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 C9 Shell 28 SP 3 bf 83 - 86 0.832266836178 -1.468135248202 -1.442877924428 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 C9 Shell 29 SP 1 bf 87 - 90 0.832266836178 -1.468135248202 -1.442877924428 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.832266836178 -1.468135248202 -1.442877924428 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.660061333487 -2.244629529503 -3.357373880818 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.660061333487 -2.244629529503 -3.357373880818 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.346563135659 -4.512296920379 0.268325001827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.346563135659 -4.512296920379 0.268325001827 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.346520555504 4.512291325269 0.268369248043 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.346520555504 4.512291325269 0.268369248043 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.844394164264 -1.470172211107 -1.078508692529 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 38 SP 3 bf 104 - 107 -3.844394164264 -1.470172211107 -1.078508692529 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 39 SP 1 bf 108 - 111 -3.844394164264 -1.470172211107 -1.078508692529 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.844394164264 -1.470172211107 -1.078508692529 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.958293766933 -2.208151701832 -3.013291577126 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.958293766933 -2.208151701832 -3.013291577126 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.483079601320 -2.210490971830 -0.057878479706 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.483079601320 -2.210490971830 -0.057878479706 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.844402846944 1.470203444212 -1.078457862918 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.844402846944 1.470203444212 -1.078457862918 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.844402846944 1.470203444212 -1.078457862918 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.844402846944 1.470203444212 -1.078457862918 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.958382360004 2.208249891127 -3.013209680836 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.958382360004 2.208249891127 -3.013209680836 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.483052296159 2.210473430584 -0.057734590153 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.483052296159 2.210473430584 -0.057734590153 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.262984814521 2.161515231039 -0.514435552314 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 O19 Shell 54 SP 3 bf 142 - 145 3.262984814521 2.161515231039 -0.514435552314 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 O19 Shell 55 SP 1 bf 146 - 149 3.262984814521 2.161515231039 -0.514435552314 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.262984814521 2.161515231039 -0.514435552314 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.262977385963 -2.161516223907 -0.514408634220 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 O20 Shell 58 SP 3 bf 157 - 160 3.262977385963 -2.161516223907 -0.514408634220 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 O20 Shell 59 SP 1 bf 161 - 164 3.262977385963 -2.161516223907 -0.514408634220 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.262977385963 -2.161516223907 -0.514408634220 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.430547786409 0.000005511618 0.534340274917 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.430547786409 0.000005511618 0.534340274917 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.430547786409 0.000005511618 0.534340274917 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.430547786409 0.000005511618 0.534340274917 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.434456405566 -0.000001190796 0.005280367220 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 6.434456405566 -0.000001190796 0.005280367220 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.238980988383 0.000016105957 2.603706574989 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 4.238980988383 0.000016105957 2.603706574989 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066262694 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\Product endo opt.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) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.35D-13 8.48D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 4 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 7 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 8 3PY 0.00002 -0.00006 0.00012 -0.00040 0.00207 9 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 11 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 12 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 13 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 14 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 16 2 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 17 2S 0.00005 0.00005 0.00017 -0.00022 0.00041 18 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 19 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 20 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 21 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 22 3PX -0.00019 -0.00029 -0.00020 0.00182 -0.00267 23 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 24 3PZ -0.00007 -0.00027 -0.00051 -0.00050 0.00020 25 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 26 4YY 0.00003 0.00001 0.00001 -0.00011 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-0.44832 0.04914 81 2S -0.04372 0.08260 -0.12610 -0.28839 0.06218 82 9 C 1S 0.01953 0.01230 0.01390 -0.02021 -0.01882 83 2S -0.07864 -0.05209 0.15259 0.31405 0.27992 84 2PX -0.06004 0.05613 0.07070 0.14008 -0.13467 85 2PY 0.01304 -0.00620 0.01283 0.07442 0.06697 86 2PZ -0.07291 -0.01638 0.05201 0.12472 0.13607 87 3S -0.49666 -0.16314 -0.63439 0.44651 0.35862 88 3PX -0.19795 -0.05473 0.11445 -0.07754 -0.87569 89 3PY -0.22481 -0.08049 0.03584 -0.47250 -0.07029 90 3PZ 0.15216 0.20927 -0.39231 -0.59096 -0.21891 91 4XX 0.04721 0.03443 0.06793 -0.13821 -0.09352 92 4YY -0.10476 0.04975 0.11773 -0.12077 0.11237 93 4ZZ 0.05130 -0.03835 -0.20658 0.24057 -0.11193 94 4XY 0.08633 0.19502 -0.02956 0.08145 0.00712 95 4XZ 0.10364 -0.08694 -0.05804 -0.08025 0.03681 96 4YZ -0.07074 -0.25797 -0.01878 0.27070 0.05435 97 10 H 1S 0.06684 0.17998 0.11746 -0.44834 -0.04904 98 2S 0.04370 0.08257 -0.12612 -0.28842 -0.06211 99 11 H 1S 0.21787 0.26463 -0.01333 0.06179 0.09600 100 2S 0.07621 0.21880 0.08116 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0.02692 0.16572 -0.04402 0.10601 0.17961 121 2S -0.01833 0.00877 0.02963 0.00096 0.08501 122 16 C 1S -0.01134 0.02239 0.00545 0.00666 -0.02809 123 2S -0.17752 -0.21692 0.10415 -0.09880 -0.53823 124 2PX -0.01307 -0.06951 -0.02926 -0.00669 -0.11886 125 2PY 0.01505 0.04442 -0.02196 0.00697 0.00393 126 2PZ -0.00488 -0.02091 -0.01694 -0.00483 -0.08890 127 3S 0.70022 -0.13806 -0.42352 0.18866 0.99238 128 3PX 0.18540 0.08721 -0.16540 0.13346 -0.07725 129 3PY -0.27400 -0.01390 0.00733 0.04439 -0.49702 130 3PZ 0.06520 0.02669 0.00714 -0.01372 0.56432 131 4XX 0.02737 0.07525 -0.01108 -0.00214 -0.05066 132 4YY 0.00364 0.21674 -0.01382 0.05626 -0.00794 133 4ZZ -0.01106 -0.24163 0.01586 -0.02161 0.09377 134 4XY -0.07803 0.24196 0.03033 0.05930 -0.10022 135 4XZ 0.06052 0.15580 -0.08247 0.17412 0.08699 136 4YZ -0.01247 0.12142 0.06974 0.01782 0.17911 137 17 H 1S -0.03694 0.20672 0.04559 0.01580 0.01300 138 2S 0.00611 -0.02060 0.07657 -0.05544 0.14755 139 18 H 1S -0.02692 0.16573 -0.04404 0.10597 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0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00085 -0.00030 -0.00315 -0.00034 0.00000 172 2S -0.01462 0.00291 0.03109 0.00342 -0.00011 173 2PX 0.00370 -0.00311 0.01636 0.00150 -0.00013 174 2PY 0.00831 0.00918 0.01948 0.01151 -0.00046 175 2PZ 0.00244 0.00122 0.01318 -0.00497 0.00003 176 3S -0.06155 0.00160 0.02324 0.00061 0.00003 177 3PX -0.00389 -0.00121 0.00681 0.00253 -0.00044 178 3PY -0.00257 0.00444 0.00000 0.00933 -0.00032 179 3PZ -0.00282 0.00269 0.00544 0.00855 -0.00013 180 4XX -0.00186 -0.00104 0.00064 0.00132 0.00004 181 4YY 0.00645 0.00193 -0.00104 0.00255 -0.00013 182 4ZZ -0.00143 0.00084 0.00002 -0.00133 -0.00003 183 4XY 0.00075 0.00046 0.00100 0.00092 0.00000 184 4XZ 0.00009 -0.00004 0.00059 0.00021 0.00000 185 4YZ 0.00093 0.00085 0.00095 0.00104 -0.00004 186 22 H 1S -0.00211 -0.00432 -0.00042 0.00056 0.00013 187 2S -0.00475 -0.01643 -0.00340 0.00293 0.00094 188 23 H 1S -0.00163 0.00051 -0.00043 -0.00665 -0.00001 189 2S -0.00257 0.00347 -0.00319 -0.03076 -0.00029 166 167 168 169 170 166 4YY 0.00279 167 4ZZ -0.00003 0.00070 168 4XY 0.00000 0.00000 0.00149 169 4XZ 0.00000 0.00000 0.00000 0.00051 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 171 21 C 1S -0.00017 0.00000 -0.00007 -0.00001 -0.00008 172 2S 0.00283 -0.00001 0.00073 0.00012 0.00085 173 2PX 0.00197 0.00005 0.00002 0.00001 0.00059 174 2PY 0.00172 -0.00002 0.00023 0.00011 0.00083 175 2PZ 0.00158 -0.00003 0.00034 0.00004 0.00008 176 3S 0.00292 0.00055 0.00026 0.00003 0.00027 177 3PX 0.00084 0.00017 0.00013 0.00006 0.00011 178 3PY 0.00007 0.00041 0.00004 -0.00001 0.00005 179 3PZ 0.00072 -0.00017 0.00008 0.00003 0.00028 180 4XX 0.00001 -0.00003 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00004 0.00010 182 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00001 183 4XY 0.00013 -0.00003 -0.00001 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00016 0.00000 0.00005 -0.00001 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 188 23 H 1S 0.00000 0.00007 0.00000 0.00002 0.00002 189 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 171 172 173 174 175 171 21 C 1S 2.04972 172 2S -0.01420 0.34268 173 2PX 0.00000 0.00000 0.41915 174 2PY 0.00000 0.00000 0.00000 0.29689 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42928 176 3S -0.02726 0.20711 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08616 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04079 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07950 180 4XX -0.00139 0.00004 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00730 0.00000 0.00000 0.00000 182 4ZZ -0.00138 -0.00064 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00188 0.03339 0.09340 0.00000 0.00844 187 2S -0.00118 0.01769 0.05547 0.00000 0.00671 188 23 H 1S -0.00187 0.03259 0.00157 0.00000 0.09857 189 2S -0.00088 0.01357 0.00143 0.00000 0.06143 176 177 178 179 180 176 3S 0.22567 177 3PX 0.00000 0.06214 178 3PY 0.00000 0.00000 0.03024 179 3PZ 0.00000 0.00000 0.00000 0.05861 180 4XX 0.00065 0.00000 0.00000 0.00000 0.00322 181 4YY -0.00792 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00241 0.00000 0.00000 0.00000 -0.00052 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03715 0.04716 0.00000 0.00160 0.00832 187 2S 0.01807 0.03907 0.00000 0.00171 0.00858 188 23 H 1S 0.04386 0.00030 0.00000 0.04249 -0.00135 189 2S 0.02775 0.00058 0.00000 0.02890 -0.00532 181 182 183 184 185 181 4YY 0.00366 182 4ZZ -0.00056 0.00368 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00109 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00284 186 22 H 1S -0.00135 -0.00150 0.00000 0.00128 0.00000 187 2S -0.00219 -0.00524 0.00000 0.00027 0.00000 188 23 H 1S -0.00155 0.00960 0.00000 0.00009 0.00000 189 2S -0.00366 0.01072 0.00000 -0.00001 0.00000 186 187 188 189 186 22 H 1S 0.22445 187 2S 0.11699 0.16892 188 23 H 1S -0.00073 -0.01212 0.22463 189 2S -0.01242 -0.04459 0.12338 0.20222 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76837 5 2PZ 0.71952 6 3S 0.52502 7 3PX 0.42257 8 3PY 0.19649 9 3PZ 0.20269 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00779 13 4XY 0.00574 14 4XZ 0.00254 15 4YZ 0.01428 16 2 C 1S 1.99291 17 2S 0.68139 18 2PX 0.68370 19 2PY 0.72317 20 2PZ 0.69257 21 3S 0.58887 22 3PX 0.23186 23 3PY 0.29443 24 3PZ 0.23490 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99210 47 2S 0.70555 48 2PX 0.57244 49 2PY 0.76838 50 2PZ 0.71952 51 3S 0.52502 52 3PX 0.42257 53 3PY 0.19649 54 3PZ 0.20268 55 4XX -0.02404 56 4YY 0.00293 57 4ZZ 0.00779 58 4XY 0.00574 59 4XZ 0.00254 60 4YZ 0.01428 61 5 H 1S 0.53063 62 2S 0.33829 63 6 H 1S 0.53063 64 2S 0.33829 65 7 C 1S 1.99261 66 2S 0.69756 67 2PX 0.60435 68 2PY 0.70764 69 2PZ 0.71347 70 3S 0.48199 71 3PX 0.13255 72 3PY 0.23491 73 3PZ 0.25930 74 4XX 0.00637 75 4YY -0.00086 76 4ZZ 0.00668 77 4XY 0.01078 78 4XZ 0.01509 79 4YZ 0.00783 80 8 H 1S 0.53916 81 2S 0.32744 82 9 C 1S 1.99261 83 2S 0.69756 84 2PX 0.60435 85 2PY 0.70764 86 2PZ 0.71347 87 3S 0.48199 88 3PX 0.13255 89 3PY 0.23491 90 3PZ 0.25930 91 4XX 0.00637 92 4YY -0.00086 93 4ZZ 0.00668 94 4XY 0.01078 95 4XZ 0.01509 96 4YZ 0.00783 97 10 H 1S 0.53916 98 2S 0.32744 99 11 H 1S 0.53453 100 2S 0.33361 101 12 H 1S 0.53453 102 2S 0.33361 103 13 C 1S 1.99223 104 2S 0.68010 105 2PX 0.69711 106 2PY 0.68298 107 2PZ 0.71298 108 3S 0.59657 109 3PX 0.29641 110 3PY 0.27492 111 3PZ 0.31778 112 4XX 0.00155 113 4YY -0.00242 114 4ZZ 0.00533 115 4XY 0.00710 116 4XZ 0.00687 117 4YZ 0.00696 118 14 H 1S 0.53121 119 2S 0.33293 120 15 H 1S 0.53091 121 2S 0.32221 122 16 C 1S 1.99223 123 2S 0.68010 124 2PX 0.69711 125 2PY 0.68298 126 2PZ 0.71298 127 3S 0.59657 128 3PX 0.29641 129 3PY 0.27492 130 3PZ 0.31778 131 4XX 0.00155 132 4YY -0.00242 133 4ZZ 0.00533 134 4XY 0.00710 135 4XZ 0.00687 136 4YZ 0.00696 137 17 H 1S 0.53120 138 2S 0.33292 139 18 H 1S 0.53091 140 2S 0.32221 141 19 O 1S 1.99232 142 2S 0.89334 143 2PX 0.87749 144 2PY 0.96183 145 2PZ 1.07858 146 3S 1.01987 147 3PX 0.47568 148 3PY 0.56538 149 3PZ 0.63507 150 4XX 0.00631 151 4YY -0.00268 152 4ZZ -0.01086 153 4XY 0.00775 154 4XZ 0.00335 155 4YZ 0.00529 156 20 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87749 159 2PY 0.96182 160 2PZ 1.07858 161 3S 1.01987 162 3PX 0.47568 163 3PY 0.56538 164 3PZ 0.63507 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01086 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00529 171 21 C 1S 1.99195 172 2S 0.70945 173 2PX 0.71840 174 2PY 0.53872 175 2PZ 0.73217 176 3S 0.44131 177 3PX 0.23053 178 3PY 0.10519 179 3PZ 0.24303 180 4XX 0.01302 181 4YY 0.00460 182 4ZZ 0.01385 183 4XY 0.01904 184 4XZ 0.00722 185 4YZ 0.02011 186 22 H 1S 0.54209 187 2S 0.31911 188 23 H 1S 0.54247 189 2S 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941699 0.360505 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360505 5.082384 0.008008 -0.045470 -0.042708 0.005446 3 C -0.045469 0.008008 5.082384 0.360505 0.005446 -0.042708 4 C 0.664726 -0.045470 0.360505 4.941696 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.026687 0.343218 -0.048107 -0.028432 0.002309 0.000063 8 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 9 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.002309 10 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 11 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 12 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 13 C -0.030771 -0.043913 0.327552 -0.029883 -0.000116 0.003026 14 H 0.000968 0.001133 -0.036320 0.005205 0.000018 -0.000170 15 H 0.002201 0.001518 -0.025571 -0.004543 -0.000009 0.000506 16 C -0.029884 0.327552 -0.043914 -0.030770 0.003026 -0.000116 17 H 0.005205 -0.036318 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 19 O 0.005344 -0.049861 0.000024 -0.000935 0.000132 -0.000027 20 O -0.000935 0.000023 -0.049861 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026687 0.005960 -0.028431 0.000872 0.006232 -0.036686 2 C 0.343218 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343219 -0.064674 0.369219 0.000148 4 C -0.028432 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892630 0.365726 0.331143 -0.034798 0.005480 -0.037270 8 H 0.365726 0.627299 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034798 4.892629 0.365725 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365725 0.627300 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033795 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005206 0.006535 -0.001858 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033794 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001859 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246287 -0.041649 -0.036361 0.002296 -0.000065 0.000432 20 O -0.036360 0.002296 0.246286 -0.041649 0.000432 -0.000065 21 C -0.059601 0.006309 -0.059601 0.006308 -0.000365 -0.000365 22 H 0.003253 0.000260 0.003252 0.000260 -0.000004 -0.000004 23 H 0.001235 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029884 0.005205 -0.004543 2 C -0.043913 0.001133 0.001518 0.327552 -0.036318 -0.025572 3 C 0.327552 -0.036320 -0.025571 -0.043914 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030770 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033794 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033795 -0.005206 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001859 -0.002562 13 C 5.111682 0.360621 0.367223 0.351543 -0.032473 -0.030269 14 H 0.360621 0.605968 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111681 0.360620 0.367222 17 H -0.032473 -0.008683 0.004279 0.360620 0.605967 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367222 -0.036783 0.583398 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.049861 0.000023 0.000408 -0.000444 0.002649 3 C 0.000024 -0.049861 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001422 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246287 -0.036360 -0.059601 0.003253 0.001235 8 H -0.041649 0.002296 0.006309 0.000260 -0.000527 9 C -0.036361 0.246286 -0.059601 0.003252 0.001235 10 H 0.002296 -0.041649 0.006308 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247637 -0.048662 0.264798 -0.034084 -0.049626 20 O -0.048662 8.247639 0.264797 -0.034084 -0.049626 21 C 0.264798 0.264797 4.639606 0.364983 0.358833 22 H -0.034084 -0.034084 0.364983 0.627350 -0.069857 23 H -0.049626 -0.049626 0.358833 -0.069857 0.673620 Mulliken charges: 1 1 C -0.114000 2 C -0.147983 3 C -0.147984 4 C -0.113996 5 H 0.131078 6 H 0.131078 7 C 0.129723 8 H 0.133402 9 C 0.129724 10 H 0.133402 11 H 0.131865 12 H 0.131866 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508716 20 O -0.508717 21 C 0.211412 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017078 2 C -0.016118 3 C -0.016118 4 C 0.017082 7 C 0.263126 9 C 0.263126 13 C 0.006285 16 C 0.006287 19 O -0.508716 20 O -0.508717 21 C 0.476685 APT charges: 1 1 C -0.035102 2 C 0.049084 3 C 0.049084 4 C -0.035100 5 H 0.011831 6 H 0.011830 7 C 0.434932 8 H -0.070860 9 C 0.434933 10 H -0.070861 11 H -0.043183 12 H -0.043183 13 C 0.091033 14 H -0.042335 15 H -0.040329 16 C 0.091033 17 H -0.042335 18 H -0.040329 19 O -0.688286 20 O -0.688286 21 C 0.839480 22 H -0.079990 23 H -0.093061 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C 0.005902 3 C 0.005901 4 C -0.023270 7 C 0.364072 9 C 0.364072 13 C 0.008369 16 C 0.008369 19 O -0.688286 20 O -0.688286 21 C 0.666429 Electronic spatial extent (au): = 1343.1035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= -0.0001 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7017 YYYY= -445.6098 ZZZZ= -349.6686 XXXY= 0.0002 XXXZ= 5.4141 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= -2.3191 ZZZY= -0.0001 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0001 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066262694D+02 E-N=-2.515053782272D+03 KE= 4.960199760936D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613843 1.655554 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004351 23 O -0.499175 1.573286 24 O -0.497108 1.188454 25 O -0.482779 1.455072 26 O -0.463443 1.149505 27 O -0.438168 1.470880 28 O -0.425411 1.185419 29 O -0.410119 1.247952 30 O -0.400080 1.349450 31 O -0.392427 1.552672 32 O -0.380534 1.272573 33 O -0.377141 1.418580 34 O -0.348714 1.567190 35 O -0.344940 1.574096 36 O -0.325571 2.237083 37 O -0.309059 1.459704 38 O -0.302317 1.580023 39 O -0.261941 1.612206 40 O -0.257652 2.138171 41 O -0.232180 1.732967 42 V 0.017469 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288854 45 V 0.116760 0.925706 46 V 0.126804 1.647524 47 V 0.139419 1.036995 48 V 0.145294 1.227537 49 V 0.145501 1.326056 50 V 0.161939 1.279274 51 V 0.163583 1.437118 52 V 0.165199 1.462192 53 V 0.184130 1.231464 54 V 0.185444 1.244468 55 V 0.195132 1.330528 56 V 0.206792 1.720953 57 V 0.211609 1.642386 58 V 0.224739 1.678887 59 V 0.228396 1.345013 60 V 0.238406 2.262716 61 V 0.239834 1.342932 62 V 0.256817 1.671846 63 V 0.284356 1.908821 64 V 0.316901 2.134023 65 V 0.344926 1.940993 66 V 0.412314 2.084222 67 V 0.414580 2.306751 68 V 0.482693 1.591793 69 V 0.507011 2.120539 70 V 0.527164 1.955133 71 V 0.535601 1.884552 72 V 0.540798 2.626999 73 V 0.559943 2.117034 74 V 0.564685 2.336906 75 V 0.581442 1.864689 76 V 0.596313 2.428203 77 V 0.607635 2.275310 78 V 0.616797 2.488712 79 V 0.637086 2.072865 80 V 0.639006 2.727387 81 V 0.655241 2.555913 82 V 0.686248 2.595890 83 V 0.686549 2.258095 84 V 0.708335 2.306681 85 V 0.730288 2.110506 86 V 0.752589 2.250409 87 V 0.794190 2.417482 88 V 0.802982 2.483150 89 V 0.817738 2.356042 90 V 0.825673 2.815879 91 V 0.838850 2.570432 92 V 0.841881 2.706109 93 V 0.854250 2.520524 94 V 0.856024 2.398352 95 V 0.857284 2.699938 96 V 0.876615 2.743623 97 V 0.888611 2.396611 98 V 0.889500 2.818865 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697229 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964051 2.503739 105 V 0.977223 2.597611 106 V 1.008642 2.595914 107 V 1.070070 2.655759 108 V 1.107316 2.604109 109 V 1.108403 2.749580 110 V 1.147202 2.600385 111 V 1.178598 2.470607 112 V 1.195584 2.769827 113 V 1.215934 2.252886 114 V 1.272005 2.385670 115 V 1.284792 2.421371 116 V 1.300878 2.671130 117 V 1.385275 2.960365 118 V 1.393039 2.854087 119 V 1.479624 2.625836 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618787 2.806168 124 V 1.636166 2.820494 125 V 1.681341 2.894473 126 V 1.707063 3.007275 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004563 131 V 1.761733 3.038215 132 V 1.798944 3.075333 133 V 1.834618 3.160421 134 V 1.851491 3.053066 135 V 1.865302 3.147538 136 V 1.878027 3.566523 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421987 140 V 1.999321 3.447039 141 V 2.013071 3.952867 142 V 2.026601 3.614267 143 V 2.043209 3.410280 144 V 2.045764 3.629237 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117960 3.452021 148 V 2.137188 3.626209 149 V 2.218586 3.817097 150 V 2.222344 3.630895 151 V 2.245368 3.718333 152 V 2.250939 3.954333 153 V 2.282065 3.635580 154 V 2.285166 3.656068 155 V 2.310645 3.676162 156 V 2.364173 3.797308 157 V 2.417371 3.754904 158 V 2.420579 3.906938 159 V 2.446787 3.920772 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967505 163 V 2.546863 4.033791 164 V 2.589885 4.107258 165 V 2.630359 4.334964 166 V 2.667283 4.166696 167 V 2.674615 4.225478 168 V 2.696777 4.184090 169 V 2.699856 4.172213 170 V 2.702999 4.205266 171 V 2.743157 4.380074 172 V 2.819703 4.336327 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888330 4.567135 176 V 2.937285 4.677536 177 V 2.970389 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211084 181 V 4.204138 10.679782 182 V 4.275298 10.184722 183 V 4.293750 10.399079 184 V 4.418465 10.691725 185 V 4.422059 10.511252 186 V 4.564750 10.565206 187 V 4.570098 10.684285 188 V 4.723816 11.154863 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199760936D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8841 -0.0002 0.0009 0.0010 8.7567 9.6985 Low frequencies --- 82.0106 179.8797 221.6567 Diagonal vibrational polarizability: 11.8383070 3.6653705 7.4605373 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0104 179.8750 221.6563 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1514 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 2 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 3 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 4 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 5 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 6 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 7 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 8 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 9 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 10 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 11 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 12 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 13 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 14 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 15 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 16 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 17 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 18 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 19 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 20 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0801 340.8104 349.4035 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9140 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 2 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 3 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 -0.03 0.00 0.07 4 6 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 5 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.05 6 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 7 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 8 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 9 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 10 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 11 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 12 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 13 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 14 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 15 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 16 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 17 1 -0.21 0.00 0.04 -0.16 -0.12 0.06 0.34 0.00 -0.15 18 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 19 8 -0.10 0.02 0.19 0.21 -0.04 -0.10 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 22 1 -0.04 0.00 -0.19 0.00 -0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3576 482.8103 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 2 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 3 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 4 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 5 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 6 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 7 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 8 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 9 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 10 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 11 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 12 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 13 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 14 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 15 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 16 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 17 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 18 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 19 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3395 652.8396 733.9143 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.23 0.16 -0.10 -0.07 0.13 0.00 -0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 -0.03 0.01 0.03 0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 0.03 0.01 -0.03 0.01 4 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 0.13 0.00 -0.03 5 1 0.23 -0.22 -0.10 0.38 -0.09 -0.10 -0.66 -0.03 0.05 6 1 0.23 0.22 -0.10 -0.38 -0.09 0.10 -0.66 0.03 0.05 7 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 8 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 9 6 -0.08 -0.05 0.19 0.06 0.09 0.06 -0.04 0.01 0.05 10 1 -0.07 0.17 0.10 0.00 0.05 0.08 -0.02 0.05 0.03 11 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 12 1 -0.06 0.30 0.04 -0.13 0.06 0.16 0.01 0.03 0.01 13 6 0.12 -0.04 0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 14 1 -0.04 0.03 0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 15 1 0.09 0.09 0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 16 6 0.12 0.04 0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 17 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 18 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 19 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 -0.06 -0.01 20 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 0.06 -0.01 21 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.03 0.00 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 0.03 13 14 15 A A A Frequencies -- 744.3304 791.6758 812.5848 Red. masses -- 7.1262 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8498 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 2 6 -0.02 0.05 0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 3 6 -0.02 -0.05 0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 4 6 0.08 0.00 0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 5 1 -0.36 -0.03 0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 6 1 -0.36 0.03 0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 7 6 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 8 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 9 6 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 10 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 11 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 12 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 13 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 14 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 15 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 16 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 17 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 18 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.05 0.18 19 8 0.05 0.40 0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 21 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7069 859.3935 865.8216 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 2 6 0.03 0.12 0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 5 1 0.04 -0.02 0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 6 1 0.04 0.02 0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 7 6 0.00 0.06 -0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 8 1 0.05 0.13 -0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 9 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 10 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 0.03 -0.17 0.00 11 1 0.08 -0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 12 1 0.08 0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 13 6 -0.02 -0.09 -0.11 0.03 -0.05 0.01 0.10 0.13 0.00 14 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 15 1 0.04 0.24 0.23 0.09 -0.12 0.06 0.11 0.34 0.17 16 6 -0.02 0.09 -0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 17 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 18 1 0.04 -0.24 0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 19 8 0.00 -0.03 0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 20 8 0.00 0.03 0.01 0.02 0.01 -0.02 0.02 0.02 0.00 21 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.02 22 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2197 959.8043 971.3703 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2338 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 2 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 3 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 4 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 5 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 6 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 7 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 8 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 9 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 10 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 11 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 12 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 13 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 14 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 15 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 16 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 17 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 18 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 19 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 20 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5407 999.6198 1003.2433 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1216 9.9733 3.6436 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 2 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 3 6 -0.05 -0.05 0.02 0.07 0.01 0.02 0.09 -0.08 0.08 4 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 5 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 6 1 0.08 -0.05 -0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 7 6 -0.11 0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 8 1 -0.39 0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 9 6 0.11 0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 10 1 0.39 0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 11 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 12 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 13 6 0.00 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 14 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 15 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 16 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 17 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 18 1 0.14 0.01 0.14 0.01 0.11 -0.01 0.22 0.14 0.17 19 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 20 8 0.05 0.11 0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0226 1050.6202 1055.8818 Red. masses -- 3.8593 2.7356 2.4472 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7101 7.1444 8.9842 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 2 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 3 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 4 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 5 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 6 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 7 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 8 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 9 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 10 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 11 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 12 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 13 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 14 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 15 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 16 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 17 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 18 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 19 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.6977 1114.8396 1140.4463 Red. masses -- 6.9741 1.7387 2.7904 Frc consts -- 5.0508 1.2732 2.1383 IR Inten -- 18.0126 0.1833 165.7621 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.01 0.03 -0.01 0.01 0.00 0.00 2 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 3 6 0.06 0.02 0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 -0.03 0.00 0.03 -0.01 0.03 0.01 0.01 0.00 0.00 5 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 6 1 0.02 -0.07 -0.02 0.01 0.18 0.11 -0.02 0.03 0.02 7 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 8 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 9 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 10 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 11 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 12 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 13 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 14 1 0.00 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 15 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 16 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 17 1 0.00 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 18 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 19 8 -0.18 0.08 -0.11 0.00 0.00 0.02 0.11 -0.05 0.11 20 8 0.18 0.08 0.11 0.00 0.00 -0.02 0.11 0.05 0.11 21 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8561 1175.9763 1195.8842 Red. masses -- 1.0374 1.3439 1.7399 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5711 14.4107 112.9391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 4 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 5 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 6 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 0.03 0.10 0.05 7 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 8 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 9 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 10 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 11 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 12 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 13 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 14 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 15 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 16 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 17 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 18 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 19 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 20 8 0.01 0.01 0.01 -0.04 0.01 0.02 0.09 0.01 0.03 21 6 0.00 0.00 -0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2293 1223.0189 1262.4156 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 3 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 -0.03 0.01 6 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 7 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 8 1 0.02 0.02 0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 9 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 10 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 11 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 12 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 13 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 14 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 15 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 16 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 17 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 18 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 19 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8314 1284.1744 1326.5210 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 3 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 5 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 8 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 9 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 10 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 11 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 12 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 13 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 14 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 15 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 16 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 17 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 18 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2450 1357.9287 1359.2489 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2700 2.5665 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 2 6 0.01 -0.01 0.02 -0.03 0.02 -0.01 0.04 -0.01 -0.10 3 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 4 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 5 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 6 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 7 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 8 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 9 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 10 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 11 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 12 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 13 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 14 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 15 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.32 0.11 16 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 17 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 18 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 20 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.1230 1377.1695 1416.8264 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 2 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 3 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 4 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 5 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 6 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 8 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 9 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 10 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 11 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 12 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 13 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 14 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 15 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 16 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 17 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 18 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 19 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9336 1457.1101 1517.7674 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.04 -0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 3 6 0.01 0.04 0.09 0.01 0.00 0.01 0.01 0.01 0.01 4 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 6 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 7 6 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 8 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 9 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 10 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 11 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 12 1 0.00 0.04 0.23 0.04 0.00 -0.01 0.01 0.01 0.01 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 14 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 15 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 17 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 18 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 19 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8574 1580.6846 1693.7271 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5873 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 11 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 12 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 13 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 15 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 16 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 18 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0918 3042.4312 3046.0046 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8710 5.8888 IR Inten -- 105.7835 1.1486 32.8064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 8 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 9 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 10 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 14 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 15 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 16 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 17 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 18 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9063 3061.7903 3075.8410 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9060 5.9611 6.1612 IR Inten -- 6.0246 102.5395 88.4812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 8 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 9 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 10 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 11 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 12 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 13 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 14 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 15 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 16 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 17 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 18 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4892 3098.4050 3100.0005 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4473 68.3999 10.5911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 11 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 12 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 13 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 14 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 15 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 16 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 17 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 18 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2471 3185.5547 3207.7008 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5172 7.6402 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 5 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 6 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379371552.736081703.80587 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.7 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.45 2183.73 2211.19 2274.25 2436.89 4340.92 4377.37 4382.52 4396.76 4405.23 4425.44 4450.84 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150358D-76 -76.822873 -176.891201 Total V=0 0.147902D+16 15.169973 34.930154 Vib (Bot) 0.372498D-90 -90.428877 -208.220183 Vib (Bot) 1 0.251040D+01 0.399743 0.920441 Vib (Bot) 2 0.111666D+01 0.047921 0.110343 Vib (Bot) 3 0.891768D+00 -0.049748 -0.114549 Vib (Bot) 4 0.885542D+00 -0.052791 -0.121555 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366412D+02 1.563969 3.601173 Vib (V=0) 1 0.305971D+01 0.485680 1.118319 Vib (V=0) 2 0.172349D+01 0.236409 0.544352 Vib (V=0) 3 0.152237D+01 0.182522 0.420272 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001312 0.000043495 0.000021352 2 6 -0.000002350 -0.000024143 -0.000058412 3 6 -0.000002688 0.000023933 -0.000058946 4 6 -0.000001262 -0.000043495 0.000021250 5 1 -0.000001162 -0.000010963 0.000005455 6 1 -0.000001183 0.000010850 0.000005417 7 6 0.000055191 0.000081573 -0.000014141 8 1 0.000008279 0.000006839 0.000004897 9 6 0.000055736 -0.000081289 -0.000013740 10 1 0.000008293 -0.000006946 0.000004942 11 1 -0.000002375 -0.000015141 0.000005304 12 1 -0.000002158 0.000015042 0.000005322 13 6 0.000011688 0.000031734 0.000010783 14 1 -0.000002834 -0.000002788 0.000004445 15 1 -0.000009845 -0.000003223 -0.000003352 16 6 0.000011764 -0.000031404 0.000011241 17 1 -0.000003337 0.000002549 0.000004383 18 1 -0.000009518 0.000003229 -0.000003787 19 8 -0.000044928 0.000011907 0.000043485 20 8 -0.000045117 -0.000012091 0.000043735 21 6 0.000005392 0.000000431 -0.000061662 22 1 -0.000015915 -0.000000036 0.000024445 23 1 -0.000010356 -0.000000063 -0.000002419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081573 RMS 0.000026761 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066247 RMS 0.000011525 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32977 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015450 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07314 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R13 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R14 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R15 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R16 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R19 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07821 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88948 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A10 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00004 -0.00004 1.88946 A13 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A14 1.85138 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A20 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A21 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A22 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A23 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A24 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A27 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A31 1.91180 0.00000 0.00000 0.00001 0.00001 1.91181 A32 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 A33 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A36 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A37 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A39 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.86459 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D2 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D3 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D4 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D9 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09429 0.00000 0.00000 0.00004 0.00004 3.09433 D12 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D13 -1.09631 0.00000 0.00000 -0.00001 -0.00001 -1.09633 D14 -1.03109 0.00000 0.00000 -0.00007 -0.00007 -1.03116 D15 3.10405 0.00000 0.00000 -0.00008 -0.00008 3.10397 D16 1.06149 0.00000 0.00000 -0.00013 -0.00013 1.06137 D17 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D18 -1.08330 0.00000 0.00000 0.00006 0.00006 -1.08324 D19 -3.12586 0.00000 0.00000 0.00001 0.00001 -3.12585 D20 -0.95473 -0.00001 0.00000 -0.00005 -0.00005 -0.95477 D21 -3.07830 0.00000 0.00000 0.00002 0.00002 -3.07828 D22 1.16826 0.00000 0.00000 -0.00004 -0.00004 1.16822 D23 1.08158 -0.00001 0.00000 -0.00010 -0.00010 1.08148 D24 -1.04199 0.00000 0.00000 -0.00003 -0.00003 -1.04203 D25 -3.07862 0.00000 0.00000 -0.00009 -0.00009 -3.07871 D26 -3.12045 0.00000 0.00000 0.00001 0.00001 -3.12044 D27 1.03916 0.00000 0.00000 0.00008 0.00008 1.03924 D28 -0.99747 0.00000 0.00000 0.00003 0.00003 -0.99744 D29 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D30 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D31 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D34 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D35 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D36 -3.09430 0.00000 0.00000 -0.00002 -0.00002 -3.09433 D37 1.09630 0.00000 0.00000 0.00003 0.00003 1.09633 D38 -3.10407 0.00000 0.00000 0.00009 0.00009 -3.10397 D39 1.03108 0.00000 0.00000 0.00009 0.00009 1.03116 D40 -1.06151 0.00000 0.00000 0.00014 0.00014 -1.06137 D41 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D42 -1.06476 0.00000 0.00000 -0.00005 -0.00005 -1.06481 D43 3.12584 0.00000 0.00000 0.00000 0.00000 3.12585 D44 3.07825 0.00000 0.00000 0.00003 0.00003 3.07828 D45 -1.16831 0.00000 0.00000 0.00008 0.00008 -1.16822 D46 0.95469 0.00001 0.00000 0.00009 0.00009 0.95477 D47 1.04195 0.00000 0.00000 0.00007 0.00007 1.04202 D48 3.07858 0.00000 0.00000 0.00013 0.00013 3.07871 D49 -1.08161 0.00001 0.00000 0.00013 0.00013 -1.08148 D50 -1.03920 0.00000 0.00000 -0.00004 -0.00004 -1.03924 D51 0.99743 0.00000 0.00000 0.00001 0.00001 0.99744 D52 3.12042 0.00000 0.00000 0.00002 0.00002 3.12044 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 D55 -2.13729 0.00000 0.00000 0.00005 0.00005 -2.13724 D56 -2.12050 0.00000 0.00000 -0.00002 -0.00002 -2.12052 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 2.02538 0.00000 0.00000 0.00004 0.00004 2.02542 D59 2.13732 0.00000 0.00000 -0.00007 -0.00007 2.13724 D60 -2.02536 0.00000 0.00000 -0.00006 -0.00006 -2.02542 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 1.86414 0.00001 0.00000 0.00048 0.00048 1.86462 D63 -2.30603 0.00001 0.00000 0.00041 0.00041 -2.30562 D64 -0.22452 0.00000 0.00000 0.00042 0.00042 -0.22410 D65 -1.86416 -0.00001 0.00000 -0.00047 -0.00047 -1.86462 D66 0.22450 0.00000 0.00000 -0.00040 -0.00040 0.22410 D67 2.30601 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D68 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D69 2.10978 0.00000 0.00000 -0.00007 -0.00007 2.10971 D70 -2.10436 0.00000 0.00000 -0.00004 -0.00004 -2.10441 D71 -2.10972 0.00000 0.00000 0.00001 0.00001 -2.10971 D72 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D73 2.06908 0.00000 0.00000 -0.00001 -0.00001 2.06907 D74 2.10443 0.00000 0.00000 -0.00002 -0.00002 2.10441 D75 -2.06900 0.00000 0.00000 -0.00007 -0.00007 -2.06907 D76 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D77 0.37487 -0.00001 0.00000 -0.00069 -0.00069 0.37417 D78 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 D79 -1.73774 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D80 -0.37486 0.00001 0.00000 0.00069 0.00069 -0.37417 D81 -2.43389 -0.00001 0.00000 0.00038 0.00038 -2.43351 D82 1.73775 0.00000 0.00000 0.00064 0.00064 1.73839 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001312 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-6.073250D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8347 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2594 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7825 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0769 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0692 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8345 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.26 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7826 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0764 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0473 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3555 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5189 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7506 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9965 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2743 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9214 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3554 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7507 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9965 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9215 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2744 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5381 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2242 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8462 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9801 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3727 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5388 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2236 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8463 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9799 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8329 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7574 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0348 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8077 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8076 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5274 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1266 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0752 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.749 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8249 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8763 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2995 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.95 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9497 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2897 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2159 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8141 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0772 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.849 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.819 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0054 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0684 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0983 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7017 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3735 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9363 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.97 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7017 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.392 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7888 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5395 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1507 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1263 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8248 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.075 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8761 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7489 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.3 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2169 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2906 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8131 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.85 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0763 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.82 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0677 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.006 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0977 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.371 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.939 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.6996 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.6994 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3894 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9719 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5417 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1484 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.787 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0007 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4967 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4579 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4954 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0005 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.046 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4592 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0448 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0006 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8074 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1259 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8642 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8084 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8632 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.1249 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0015 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8815 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5712 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8778 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0022 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5495 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.575 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.545 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0023 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4783 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4518 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5653 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4779 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4514 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.5658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-140|Freq|RB3LYP|6-31G(d)|C9H12O2|YG5515|18- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.6277030238,-0.6685409304,1.48 75484319|C,0.7328652785,-1.2946110583,0.1163576548|C,0.7333246873,1.29 44991334,0.1147156423|C,0.6279445257,0.6702074942,1.4866996319|H,0.557 9060676,-1.276348117,2.3856056271|H,0.5583661609,1.2791789066,2.383984 8258|C,-0.4349321392,-0.7773076782,-0.760586601|H,-0.3393494704,-1.188 8641241,-1.7730179707|C,-0.4346641214,0.7764971072,-0.7615647651|H,-0. 3389491667,1.1867459113,-1.7745144864|H,0.7145533002,2.3877718076,0.14 80826085|H,0.7137023117,-2.3878335719,0.1511126641|C,2.0392340904,0.77 7274256,-0.5577163911|H,2.1041395318,1.1671404129,-1.5815261309|H,2.90 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THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 44 minutes 20.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 17:57:12 2018.