Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4248. 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 07-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoproduct_min _b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.41789 -0.77873 -0.8506 C -0.79284 -1.30239 -0.02971 C -0.79301 1.30236 -0.02964 C 0.41778 0.77882 -0.8505 H 0.45622 -1.23081 -1.86015 H 0.4561 1.23097 -1.86 C -0.694 -0.77216 1.42418 H -1.54076 -1.15944 2.0165 H 0.22456 -1.16678 1.89436 C -0.69422 0.77204 1.42425 H -1.54129 1.15897 2.01644 H 0.22405 1.16689 1.89474 H -0.81865 2.40911 -0.04093 H -0.81846 -2.40915 -0.04094 C -2.02116 0.67098 -0.65919 H -2.80128 1.30829 -1.04348 C -2.02106 -0.67105 -0.65926 H -2.80115 -1.30843 -1.04355 C 2.29477 0.00006 0.33662 H 3.34965 0.00013 0.02728 H 2.11901 0.00004 1.42167 O 1.67544 1.1578 -0.25119 O 1.67545 -1.15772 -0.25116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 estimate D2E/DX2 ! ! R2 R(1,4) 1.5576 estimate D2E/DX2 ! ! R3 R(1,5) 1.1068 estimate D2E/DX2 ! ! R4 R(1,23) 1.4438 estimate D2E/DX2 ! ! R5 R(2,7) 1.5507 estimate D2E/DX2 ! ! R6 R(2,14) 1.1071 estimate D2E/DX2 ! ! R7 R(2,17) 1.5177 estimate D2E/DX2 ! ! R8 R(3,4) 1.5537 estimate D2E/DX2 ! ! R9 R(3,10) 1.5507 estimate D2E/DX2 ! ! R10 R(3,13) 1.1071 estimate D2E/DX2 ! ! R11 R(3,15) 1.5177 estimate D2E/DX2 ! ! R12 R(4,6) 1.1068 estimate D2E/DX2 ! ! R13 R(4,22) 1.4438 estimate D2E/DX2 ! ! R14 R(7,8) 1.1036 estimate D2E/DX2 ! ! R15 R(7,9) 1.1048 estimate D2E/DX2 ! ! R16 R(7,10) 1.5442 estimate D2E/DX2 ! ! R17 R(10,11) 1.1036 estimate D2E/DX2 ! ! R18 R(10,12) 1.1048 estimate D2E/DX2 ! ! R19 R(15,16) 1.0782 estimate D2E/DX2 ! ! R20 R(15,17) 1.342 estimate D2E/DX2 ! ! R21 R(17,18) 1.0782 estimate D2E/DX2 ! ! R22 R(19,20) 1.0993 estimate D2E/DX2 ! ! R23 R(19,21) 1.0992 estimate D2E/DX2 ! ! R24 R(19,22) 1.4386 estimate D2E/DX2 ! ! R25 R(19,23) 1.4386 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.6914 estimate D2E/DX2 ! ! A2 A(2,1,5) 111.7929 estimate D2E/DX2 ! ! A3 A(2,1,23) 111.7722 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.1113 estimate D2E/DX2 ! ! A5 A(4,1,23) 105.2204 estimate D2E/DX2 ! ! A6 A(5,1,23) 103.9646 estimate D2E/DX2 ! ! A7 A(1,2,7) 109.2965 estimate D2E/DX2 ! ! A8 A(1,2,14) 110.4633 estimate D2E/DX2 ! ! A9 A(1,2,17) 105.7392 estimate D2E/DX2 ! ! A10 A(7,2,14) 110.6585 estimate D2E/DX2 ! ! A11 A(7,2,17) 107.3528 estimate D2E/DX2 ! ! A12 A(14,2,17) 113.1356 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.2966 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.458 estimate D2E/DX2 ! ! A15 A(4,3,15) 105.7411 estimate D2E/DX2 ! ! A16 A(10,3,13) 110.6655 estimate D2E/DX2 ! ! A17 A(10,3,15) 107.3488 estimate D2E/DX2 ! ! A18 A(13,3,15) 113.1357 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.6976 estimate D2E/DX2 ! ! A20 A(1,4,6) 114.1081 estimate D2E/DX2 ! ! A21 A(1,4,22) 105.2161 estimate D2E/DX2 ! ! A22 A(3,4,6) 111.7902 estimate D2E/DX2 ! ! A23 A(3,4,22) 111.782 estimate D2E/DX2 ! ! A24 A(6,4,22) 103.9587 estimate D2E/DX2 ! ! A25 A(2,7,8) 109.5317 estimate D2E/DX2 ! ! A26 A(2,7,9) 109.2611 estimate D2E/DX2 ! ! A27 A(2,7,10) 109.9961 estimate D2E/DX2 ! ! A28 A(8,7,9) 106.5102 estimate D2E/DX2 ! ! A29 A(8,7,10) 110.5362 estimate D2E/DX2 ! ! A30 A(9,7,10) 110.9342 estimate D2E/DX2 ! ! A31 A(3,10,7) 109.9956 estimate D2E/DX2 ! ! A32 A(3,10,11) 109.5292 estimate D2E/DX2 ! ! A33 A(3,10,12) 109.2686 estimate D2E/DX2 ! ! A34 A(7,10,11) 110.5328 estimate D2E/DX2 ! ! A35 A(7,10,12) 110.9351 estimate D2E/DX2 ! ! A36 A(11,10,12) 106.5083 estimate D2E/DX2 ! ! A37 A(3,15,16) 119.1746 estimate D2E/DX2 ! ! A38 A(3,15,17) 114.581 estimate D2E/DX2 ! ! A39 A(16,15,17) 126.2383 estimate D2E/DX2 ! ! A40 A(2,17,15) 114.5832 estimate D2E/DX2 ! ! A41 A(2,17,18) 119.1736 estimate D2E/DX2 ! ! A42 A(15,17,18) 126.237 estimate D2E/DX2 ! ! A43 A(20,19,21) 115.5445 estimate D2E/DX2 ! ! A44 A(20,19,22) 107.3433 estimate D2E/DX2 ! ! A45 A(20,19,23) 107.3488 estimate D2E/DX2 ! ! A46 A(21,19,22) 109.5439 estimate D2E/DX2 ! ! A47 A(21,19,23) 109.5405 estimate D2E/DX2 ! ! A48 A(22,19,23) 107.182 estimate D2E/DX2 ! ! A49 A(4,22,19) 109.4744 estimate D2E/DX2 ! ! A50 A(1,23,19) 109.4732 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.3265 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 178.6934 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 55.9503 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 173.0572 estimate D2E/DX2 ! ! D5 D(5,1,2,14) 51.0771 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -71.666 estimate D2E/DX2 ! ! D7 D(23,1,2,7) 56.9817 estimate D2E/DX2 ! ! D8 D(23,1,2,14) -64.9984 estimate D2E/DX2 ! ! D9 D(23,1,2,17) 172.2585 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.0032 estimate D2E/DX2 ! ! D11 D(2,1,4,6) -126.3136 estimate D2E/DX2 ! ! D12 D(2,1,4,22) 120.3836 estimate D2E/DX2 ! ! D13 D(5,1,4,3) 126.3084 estimate D2E/DX2 ! ! D14 D(5,1,4,6) -0.0021 estimate D2E/DX2 ! ! D15 D(5,1,4,22) -113.3048 estimate D2E/DX2 ! ! D16 D(23,1,4,3) -120.3776 estimate D2E/DX2 ! ! D17 D(23,1,4,6) 113.312 estimate D2E/DX2 ! ! D18 D(23,1,4,22) 0.0092 estimate D2E/DX2 ! ! D19 D(2,1,23,19) -107.7692 estimate D2E/DX2 ! ! D20 D(4,1,23,19) 11.2234 estimate D2E/DX2 ! ! D21 D(5,1,23,19) 131.4825 estimate D2E/DX2 ! ! D22 D(1,2,7,8) -178.8012 estimate D2E/DX2 ! ! D23 D(1,2,7,9) -62.4817 estimate D2E/DX2 ! ! D24 D(1,2,7,10) 59.5182 estimate D2E/DX2 ! ! D25 D(14,2,7,8) -56.9386 estimate D2E/DX2 ! ! D26 D(14,2,7,9) 59.3808 estimate D2E/DX2 ! ! D27 D(14,2,7,10) -178.6192 estimate D2E/DX2 ! ! D28 D(17,2,7,8) 66.9616 estimate D2E/DX2 ! ! D29 D(17,2,7,9) -176.719 estimate D2E/DX2 ! ! D30 D(17,2,7,10) -54.719 estimate D2E/DX2 ! ! D31 D(1,2,17,15) -59.0758 estimate D2E/DX2 ! ! D32 D(1,2,17,18) 121.7724 estimate D2E/DX2 ! ! D33 D(7,2,17,15) 57.5246 estimate D2E/DX2 ! ! D34 D(7,2,17,18) -121.6272 estimate D2E/DX2 ! ! D35 D(14,2,17,15) 179.8995 estimate D2E/DX2 ! ! D36 D(14,2,17,18) 0.7477 estimate D2E/DX2 ! ! D37 D(10,3,4,1) 59.3268 estimate D2E/DX2 ! ! D38 D(10,3,4,6) -173.0583 estimate D2E/DX2 ! ! D39 D(10,3,4,22) -56.9857 estimate D2E/DX2 ! ! D40 D(13,3,4,1) -178.6877 estimate D2E/DX2 ! ! D41 D(13,3,4,6) -51.0729 estimate D2E/DX2 ! ! D42 D(13,3,4,22) 64.9997 estimate D2E/DX2 ! ! D43 D(15,3,4,1) -55.9463 estimate D2E/DX2 ! ! D44 D(15,3,4,6) 71.6685 estimate D2E/DX2 ! ! D45 D(15,3,4,22) -172.2589 estimate D2E/DX2 ! ! D46 D(4,3,10,7) -59.5032 estimate D2E/DX2 ! ! D47 D(4,3,10,11) 178.8224 estimate D2E/DX2 ! ! D48 D(4,3,10,12) 62.5024 estimate D2E/DX2 ! ! D49 D(13,3,10,7) 178.6363 estimate D2E/DX2 ! ! D50 D(13,3,10,11) 56.9619 estimate D2E/DX2 ! ! D51 D(13,3,10,12) -59.3581 estimate D2E/DX2 ! ! D52 D(15,3,10,7) 54.7342 estimate D2E/DX2 ! ! D53 D(15,3,10,11) -66.9402 estimate D2E/DX2 ! ! D54 D(15,3,10,12) 176.7398 estimate D2E/DX2 ! ! D55 D(4,3,15,16) -121.7721 estimate D2E/DX2 ! ! D56 D(4,3,15,17) 59.068 estimate D2E/DX2 ! ! D57 D(10,3,15,16) 121.6284 estimate D2E/DX2 ! ! D58 D(10,3,15,17) -57.5315 estimate D2E/DX2 ! ! D59 D(13,3,15,16) -0.7526 estimate D2E/DX2 ! ! D60 D(13,3,15,17) -179.9125 estimate D2E/DX2 ! ! D61 D(1,4,22,19) -11.2388 estimate D2E/DX2 ! ! D62 D(3,4,22,19) 107.7638 estimate D2E/DX2 ! ! D63 D(6,4,22,19) -131.4897 estimate D2E/DX2 ! ! D64 D(2,7,10,3) -0.0082 estimate D2E/DX2 ! ! D65 D(2,7,10,11) 121.0661 estimate D2E/DX2 ! ! D66 D(2,7,10,12) -121.0188 estimate D2E/DX2 ! ! D67 D(8,7,10,3) -121.0883 estimate D2E/DX2 ! ! D68 D(8,7,10,11) -0.0139 estimate D2E/DX2 ! ! D69 D(8,7,10,12) 117.9011 estimate D2E/DX2 ! ! D70 D(9,7,10,3) 120.9927 estimate D2E/DX2 ! ! D71 D(9,7,10,11) -117.933 estimate D2E/DX2 ! ! D72 D(9,7,10,12) -0.0179 estimate D2E/DX2 ! ! D73 D(3,15,17,2) 0.0029 estimate D2E/DX2 ! ! D74 D(3,15,17,18) 179.0847 estimate D2E/DX2 ! ! D75 D(16,15,17,2) -179.0877 estimate D2E/DX2 ! ! D76 D(16,15,17,18) -0.0059 estimate D2E/DX2 ! ! D77 D(20,19,22,4) 133.5216 estimate D2E/DX2 ! ! D78 D(21,19,22,4) -100.3053 estimate D2E/DX2 ! ! D79 D(23,19,22,4) 18.4628 estimate D2E/DX2 ! ! D80 D(20,19,23,1) -133.5113 estimate D2E/DX2 ! ! D81 D(21,19,23,1) 100.3141 estimate D2E/DX2 ! ! D82 D(22,19,23,1) -18.4562 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 0.417885 -0.778733 -0.850604 2 6 0 -0.792835 -1.302385 -0.029708 3 6 0 -0.793006 1.302362 -0.029636 4 6 0 0.417782 0.778819 -0.850502 5 1 0 0.456221 -1.230806 -1.860149 6 1 0 0.456095 1.230970 -1.860004 7 6 0 -0.693996 -0.772162 1.424180 8 1 0 -1.540756 -1.159436 2.016499 9 1 0 0.224559 -1.166783 1.894357 10 6 0 -0.694220 0.772039 1.424250 11 1 0 -1.541292 1.158969 2.016437 12 1 0 0.224046 1.166891 1.894736 13 1 0 -0.818646 2.409108 -0.040930 14 1 0 -0.818455 -2.409150 -0.040936 15 6 0 -2.021160 0.670983 -0.659190 16 1 0 -2.801279 1.308294 -1.043476 17 6 0 -2.021060 -0.671053 -0.659261 18 1 0 -2.801149 -1.308429 -1.043547 19 6 0 2.294767 0.000063 0.336618 20 1 0 3.349654 0.000129 0.027278 21 1 0 2.119007 0.000041 1.421674 22 8 0 1.675437 1.157798 -0.251190 23 8 0 1.675445 -1.157722 -0.251164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553681 0.000000 3 C 2.543856 2.604747 0.000000 4 C 1.557552 2.543758 1.553681 0.000000 5 H 1.106807 2.217156 3.365752 2.249324 0.000000 6 H 2.249279 3.365664 2.217115 1.106798 2.461776 7 C 2.531988 1.550708 2.535160 2.969136 3.510010 8 H 3.493063 2.183296 3.287286 3.976481 4.361354 9 H 2.778987 2.180712 3.291484 3.370008 3.762191 10 C 2.969281 2.535144 1.550737 2.532013 4.015243 11 H 3.976555 3.287120 2.183325 3.493111 4.972826 12 H 3.370448 3.291634 2.180815 2.779292 4.461168 13 H 3.513817 3.711600 1.107101 2.200455 4.264249 14 H 2.200536 1.107118 3.711616 3.513805 2.514524 15 C 2.843810 2.408155 1.517676 2.448809 3.346120 16 H 3.841341 3.446334 2.249682 3.268017 4.210141 17 C 2.448808 1.517713 2.408093 2.843704 2.809337 18 H 3.268025 2.249718 3.446285 3.841274 3.359066 19 C 2.353445 3.371031 3.371122 2.353463 3.117864 20 H 3.157938 4.342811 4.342889 3.157963 3.667361 21 H 2.943391 3.504518 3.504591 2.943373 3.879459 22 O 2.385558 3.491980 2.482578 1.443778 3.127406 23 O 1.443751 2.482413 3.492039 2.385605 2.020070 6 7 8 9 10 6 H 0.000000 7 C 4.015110 0.000000 8 H 4.972799 1.103551 0.000000 9 H 4.460724 1.104778 1.769551 0.000000 10 C 3.510009 1.544201 2.190429 2.196403 0.000000 11 H 4.361368 2.190421 2.318405 2.922714 1.103599 12 H 3.762449 2.196395 2.922525 2.333674 1.104752 13 H 2.514360 3.504649 4.181981 4.197691 2.200507 14 H 4.264265 2.200406 2.513273 2.525215 3.504592 15 C 2.809329 2.860850 3.277275 3.865390 2.472186 16 H 3.359045 3.854642 4.128203 4.890047 3.288911 17 C 3.346008 2.472256 2.762047 3.436498 2.860776 18 H 4.210082 3.288974 3.312804 4.219746 3.854545 19 C 3.117851 3.272893 4.344845 2.841451 3.273062 20 H 3.667354 4.347284 5.405340 3.822811 4.347447 21 H 3.879417 2.917069 3.884851 2.274608 2.917230 22 O 2.020008 3.485086 4.566824 3.480244 2.927658 23 O 3.127464 2.927402 3.935257 2.590060 3.485154 11 12 13 14 15 11 H 0.000000 12 H 1.769546 0.000000 13 H 2.513528 2.525295 0.000000 14 H 4.181716 4.197821 4.818258 0.000000 15 C 2.761772 3.436483 2.202127 3.363920 0.000000 16 H 3.312542 4.219677 2.479460 4.330828 1.078159 17 C 3.276968 3.865416 3.363856 2.202173 1.342036 18 H 4.127807 4.890043 4.330778 2.479494 2.161986 19 C 4.345136 2.842025 3.954666 3.954618 4.479843 20 H 5.405647 3.823370 4.814827 4.814812 5.455907 21 H 3.885183 2.275127 4.070948 4.070886 4.682002 22 O 3.935668 2.590679 2.798292 4.357387 3.750771 23 O 4.566888 3.480700 4.357403 2.798179 4.144338 16 17 18 19 20 16 H 0.000000 17 C 2.161985 0.000000 18 H 2.616723 1.078176 0.000000 19 C 5.439284 4.479792 5.439243 0.000000 20 H 6.379011 5.455858 6.378979 1.099308 0.000000 21 H 5.656651 4.681967 5.656619 1.099199 1.859794 22 O 4.548775 4.144310 5.172033 1.438554 2.054445 23 O 5.172045 3.750672 4.548679 1.438580 2.054538 21 22 23 21 H 0.000000 22 O 2.082217 0.000000 23 O 2.082198 2.315520 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 -0.417885 0.778733 -0.850604 2 6 0 0.792835 1.302385 -0.029708 3 6 0 0.793006 -1.302362 -0.029636 4 6 0 -0.417782 -0.778819 -0.850502 5 1 0 -0.456221 1.230806 -1.860149 6 1 0 -0.456095 -1.230970 -1.860004 7 6 0 0.693996 0.772162 1.424180 8 1 0 1.540756 1.159436 2.016499 9 1 0 -0.224559 1.166783 1.894357 10 6 0 0.694220 -0.772039 1.424250 11 1 0 1.541292 -1.158969 2.016437 12 1 0 -0.224046 -1.166891 1.894736 13 1 0 0.818646 -2.409108 -0.040930 14 1 0 0.818455 2.409150 -0.040936 15 6 0 2.021160 -0.670983 -0.659190 16 1 0 2.801279 -1.308294 -1.043476 17 6 0 2.021060 0.671053 -0.659261 18 1 0 2.801149 1.308429 -1.043547 19 6 0 -2.294767 -0.000063 0.336618 20 1 0 -3.349654 -0.000129 0.027278 21 1 0 -2.119007 -0.000041 1.421674 22 8 0 -1.675437 -1.157798 -0.251190 23 8 0 -1.675445 1.157722 -0.251164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948935 1.1848370 1.0821161 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.789688366685 1.471592068980 -1.607408354037 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.789688366685 1.471592068980 -1.607408354037 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.789688366685 1.471592068980 -1.607408354037 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.789688366685 1.471592068980 -1.607408354037 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.498240701736 2.461151296720 -0.056139730456 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 1.498240701736 2.461151296720 -0.056139730456 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 1.498240701736 2.461151296720 -0.056139730456 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.498240701736 2.461151296720 -0.056139730456 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.498564616831 -2.461107178685 -0.056003670174 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 1.498564616831 -2.461107178685 -0.056003670174 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 1.498564616831 -2.461107178685 -0.056003670174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.498564616831 -2.461107178685 -0.056003670174 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.789493263307 -1.471754648717 -1.607215601972 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.789493263307 -1.471754648717 -1.607215601972 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.789493263307 -1.471754648717 -1.607215601972 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.789493263307 -1.471754648717 -1.607215601972 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.862133041689 2.325886219691 -3.515171922861 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 -0.862133041689 2.325886219691 -3.515171922861 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.861894206640 -2.326196220782 -3.514897912572 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 -0.861894206640 -2.326196220782 -3.514897912572 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.311462217621 1.459175008071 2.691310417433 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 1.311462217621 1.459175008071 2.691310417433 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 1.311462217621 1.459175008071 2.691310417433 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.311462217621 1.459175008071 2.691310417433 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 2.911606603133 2.191017057399 3.810631110738 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 2.911606603133 2.191017057399 3.810631110738 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -0.424355287319 2.204900352140 3.579816181415 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -0.424355287319 2.204900352140 3.579816181415 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.311885973905 -1.458941975990 2.691442698262 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.311885973905 -1.458941975990 2.691442698262 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.311885973905 -1.458941975990 2.691442698262 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.311885973905 -1.458941975990 2.691442698262 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.912620183409 -2.190133457555 3.810513947717 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.912620183409 -2.190133457555 3.810513947717 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.423385166220 -2.205104391144 3.580532387619 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 -0.423385166220 -2.205104391144 3.580532387619 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.547017522867 -4.552554009753 -0.077346237119 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.547017522867 -4.552554009753 -0.077346237119 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.546655157266 4.552634047775 -0.077357575476 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.546655157266 4.552634047775 -0.077357575476 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 3.819439138728 -1.267973418662 -1.245688316037 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 3.819439138728 -1.267973418662 -1.245688316037 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 3.819439138728 -1.267973418662 -1.245688316037 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 3.819439138728 -1.267973418662 -1.245688316037 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 5.293650588658 -2.472316438946 -1.971883612739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 5.293650588658 -2.472316438946 -1.971883612739 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.819249768397 1.268107081782 -1.245822486592 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 3.819249768397 1.268107081782 -1.245822486592 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 3.819249768397 1.268107081782 -1.245822486592 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.819249768397 1.268107081782 -1.245822486592 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.293404148785 2.472573396638 -1.972017783295 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 5.293404148785 2.472573396638 -1.972017783295 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.336481099629 -0.000119640628 0.636116084900 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 54 SP 3 bf 142 - 145 -4.336481099629 -0.000119640628 0.636116084900 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 55 SP 1 bf 146 - 149 -4.336481099629 -0.000119640628 0.636116084900 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.336481099629 -0.000119640628 0.636116084900 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.329928630750 -0.000244675172 0.051548202953 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.329928630750 -0.000244675172 0.051548202953 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.004342834519 -0.000078014565 2.686574763744 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.004342834519 -0.000078014565 2.686574763744 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.166116670649 -2.187921541543 -0.474680053820 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.166116670649 -2.187921541543 -0.474680053820 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.166116670649 -2.187921541543 -0.474680053820 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.166116670649 -2.187921541543 -0.474680053820 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.166132474672 2.187777113674 -0.474630920940 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.166132474672 2.187777113674 -0.474630920940 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.166132474672 2.187777113674 -0.474630920940 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.166132474672 2.187777113674 -0.474630920940 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1344950587 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.580173179 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14762 -19.14762 -10.27741 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19395 -10.19392 -10.18544 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06640 -0.98005 -0.86156 -0.74917 Alpha occ. eigenvalues -- -0.74813 -0.74031 -0.63809 -0.61421 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50801 -0.49503 -0.47925 Alpha occ. eigenvalues -- -0.44842 -0.43074 -0.42884 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39715 -0.38518 -0.37261 -0.35264 -0.32933 Alpha occ. eigenvalues -- -0.32200 -0.30265 -0.30190 -0.26082 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01187 0.07739 0.09618 0.10963 0.12298 Alpha virt. eigenvalues -- 0.13058 0.13838 0.14128 0.15498 0.17105 Alpha virt. eigenvalues -- 0.17112 0.17182 0.19827 0.20077 0.21005 Alpha virt. eigenvalues -- 0.21296 0.22474 0.22575 0.24146 0.24392 Alpha virt. eigenvalues -- 0.25301 0.27978 0.31426 0.34452 0.39524 Alpha virt. eigenvalues -- 0.42258 0.48621 0.49994 0.51479 0.53133 Alpha virt. eigenvalues -- 0.54807 0.55666 0.56266 0.59282 0.59884 Alpha virt. eigenvalues -- 0.60434 0.62277 0.63957 0.64072 0.66156 Alpha virt. eigenvalues -- 0.67635 0.67880 0.71030 0.71289 0.76819 Alpha virt. eigenvalues -- 0.79120 0.80529 0.80976 0.82932 0.83012 Alpha virt. eigenvalues -- 0.83965 0.84421 0.85295 0.85982 0.86572 Alpha virt. eigenvalues -- 0.87998 0.89806 0.91346 0.91368 0.93356 Alpha virt. eigenvalues -- 0.93758 0.94216 0.96161 1.03108 1.03661 Alpha virt. eigenvalues -- 1.07406 1.10335 1.11330 1.16176 1.17365 Alpha virt. eigenvalues -- 1.20405 1.22207 1.25948 1.30553 1.33185 Alpha virt. eigenvalues -- 1.37716 1.39368 1.49013 1.49430 1.53740 Alpha virt. eigenvalues -- 1.58190 1.58972 1.63603 1.64040 1.67745 Alpha virt. eigenvalues -- 1.69808 1.71827 1.73117 1.76145 1.77612 Alpha virt. eigenvalues -- 1.79277 1.82335 1.82702 1.86580 1.89712 Alpha virt. eigenvalues -- 1.92389 1.93219 1.96645 1.99084 2.00913 Alpha virt. eigenvalues -- 2.02535 2.04857 2.05068 2.07261 2.10156 Alpha virt. eigenvalues -- 2.11856 2.12482 2.18823 2.19885 2.20267 Alpha virt. eigenvalues -- 2.23604 2.25156 2.30646 2.35100 2.37160 Alpha virt. eigenvalues -- 2.38503 2.40625 2.42827 2.43781 2.44723 Alpha virt. eigenvalues -- 2.47301 2.53454 2.57484 2.60870 2.66169 Alpha virt. eigenvalues -- 2.66689 2.69724 2.69737 2.73110 2.77441 Alpha virt. eigenvalues -- 2.78659 2.82345 2.87197 2.89521 2.91330 Alpha virt. eigenvalues -- 2.99837 3.15191 3.99741 4.17103 4.18446 Alpha virt. eigenvalues -- 4.26444 4.28152 4.41673 4.42839 4.55715 Alpha virt. eigenvalues -- 4.56500 4.70942 5.02849 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14762 -19.14762 -10.27741 -10.24072 -10.24054 1 1 C 1S -0.00001 0.00000 -0.00018 0.69999 0.70484 2 2S -0.00004 0.00017 -0.00041 0.03491 0.03665 3 2PX 0.00017 -0.00025 0.00003 -0.00036 -0.00026 4 2PY -0.00006 0.00011 0.00015 -0.00010 0.00002 5 2PZ -0.00007 0.00010 -0.00002 0.00042 0.00053 6 3S 0.00118 -0.00166 0.00131 -0.01049 -0.02669 7 3PX -0.00097 0.00098 -0.00064 -0.00027 -0.00017 8 3PY 0.00012 -0.00042 -0.00045 -0.00073 0.00519 9 3PZ 0.00039 -0.00029 0.00087 -0.00157 -0.00539 10 4XX -0.00014 0.00018 0.00007 -0.00613 -0.00590 11 4YY -0.00008 0.00005 -0.00008 -0.00638 -0.00579 12 4ZZ -0.00004 0.00005 -0.00006 -0.00605 -0.00568 13 4XY 0.00004 -0.00009 0.00003 -0.00005 0.00001 14 4XZ 0.00005 -0.00008 -0.00013 -0.00005 -0.00002 15 4YZ -0.00001 0.00006 -0.00001 -0.00012 0.00002 16 2 C 1S 0.00000 0.00001 0.00006 0.00129 0.00123 17 2S -0.00001 0.00005 0.00022 -0.00023 -0.00062 18 2PX 0.00001 -0.00006 0.00000 0.00007 -0.00024 19 2PY 0.00001 0.00000 -0.00004 0.00006 0.00006 20 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 21 3S -0.00043 0.00028 -0.00141 0.00329 0.00737 22 3PX -0.00008 0.00032 0.00033 -0.00179 -0.00265 23 3PY 0.00019 -0.00010 0.00080 -0.00065 -0.00254 24 3PZ -0.00008 -0.00025 -0.00060 -0.00052 -0.00021 25 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 26 4YY -0.00002 0.00002 0.00004 -0.00012 -0.00024 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 28 4XY 0.00001 -0.00003 -0.00003 0.00001 0.00006 29 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00007 30 4YZ 0.00001 0.00000 0.00003 -0.00004 -0.00001 31 3 C 1S 0.00001 0.00000 0.00006 0.00129 -0.00122 32 2S 0.00003 0.00003 0.00022 -0.00023 0.00062 33 2PX -0.00004 -0.00004 0.00000 0.00007 0.00024 34 2PY 0.00001 -0.00001 0.00004 -0.00006 0.00006 35 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 36 3S 0.00051 -0.00002 -0.00141 0.00333 -0.00735 37 3PX 0.00025 0.00021 0.00033 -0.00180 0.00264 38 3PY 0.00021 -0.00002 -0.00080 0.00066 -0.00253 39 3PZ -0.00008 -0.00025 -0.00060 -0.00052 0.00021 40 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 41 4YY 0.00003 0.00001 0.00004 -0.00013 0.00024 42 4ZZ 0.00002 0.00001 0.00004 -0.00023 0.00027 43 4XY 0.00003 0.00002 0.00003 -0.00001 0.00006 44 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00007 45 4YZ 0.00001 0.00000 -0.00003 0.00004 -0.00001 46 4 C 1S 0.00001 0.00000 -0.00018 0.70446 -0.70037 47 2S 0.00013 0.00012 -0.00041 0.03514 -0.03643 48 2PX -0.00028 -0.00011 0.00003 -0.00036 0.00026 49 2PY -0.00011 -0.00005 -0.00015 0.00010 0.00002 50 2PZ 0.00012 0.00004 -0.00002 0.00042 -0.00053 51 3S -0.00193 -0.00066 0.00131 -0.01066 0.02663 52 3PX 0.00136 0.00023 -0.00063 -0.00028 0.00017 53 3PY 0.00034 0.00027 0.00045 0.00070 0.00519 54 3PZ -0.00049 -0.00001 0.00087 -0.00160 0.00538 55 4XX 0.00022 0.00007 0.00007 -0.00617 0.00586 56 4YY 0.00010 -0.00001 -0.00008 -0.00642 0.00575 57 4ZZ 0.00006 0.00002 -0.00006 -0.00609 0.00564 58 4XY 0.00008 0.00005 -0.00003 0.00005 0.00001 59 4XZ -0.00009 -0.00004 -0.00013 -0.00005 0.00002 60 4YZ -0.00004 -0.00004 0.00002 0.00012 0.00002 61 5 H 1S -0.00005 0.00010 0.00004 -0.00019 0.00010 62 2S 0.00002 0.00008 0.00021 0.00147 0.00075 63 6 H 1S 0.00010 0.00005 0.00004 -0.00019 -0.00010 64 2S 0.00003 0.00008 0.00021 0.00147 -0.00074 65 7 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 66 2S -0.00004 -0.00006 -0.00014 -0.00021 -0.00045 67 2PX 0.00005 -0.00003 0.00011 0.00012 0.00014 68 2PY 0.00001 0.00003 0.00005 0.00005 -0.00005 69 2PZ 0.00003 -0.00003 0.00000 0.00015 0.00027 70 3S 0.00029 0.00031 0.00111 0.00005 0.00066 71 3PX -0.00022 -0.00001 -0.00034 -0.00052 -0.00152 72 3PY -0.00011 0.00007 0.00011 -0.00016 -0.00105 73 3PZ -0.00025 0.00003 -0.00055 -0.00021 -0.00026 74 4XX -0.00004 0.00000 -0.00009 -0.00006 -0.00011 75 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 76 4ZZ -0.00002 -0.00001 -0.00001 -0.00006 -0.00016 77 4XY 0.00001 0.00000 -0.00005 0.00002 0.00009 78 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00006 79 4YZ 0.00001 0.00000 -0.00002 -0.00001 0.00008 80 8 H 1S 0.00003 -0.00003 0.00000 0.00003 0.00008 81 2S 0.00014 -0.00006 0.00018 0.00047 0.00094 82 9 H 1S -0.00007 0.00005 -0.00009 -0.00001 -0.00017 83 2S 0.00004 -0.00020 -0.00021 -0.00038 -0.00045 84 10 C 1S 0.00000 -0.00002 -0.00006 -0.00010 0.00017 85 2S 0.00000 -0.00007 -0.00014 -0.00021 0.00045 86 2PX -0.00005 0.00001 0.00011 0.00012 -0.00014 87 2PY -0.00001 -0.00003 -0.00005 -0.00005 -0.00005 88 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00027 89 3S -0.00006 0.00042 0.00110 0.00006 -0.00066 90 3PX 0.00018 -0.00014 -0.00034 -0.00053 0.00152 91 3PY -0.00013 0.00001 -0.00011 0.00016 -0.00105 92 3PZ 0.00023 -0.00012 -0.00055 -0.00021 0.00026 93 4XX 0.00003 -0.00003 -0.00009 -0.00006 0.00011 94 4YY 0.00001 -0.00002 -0.00007 -0.00010 0.00014 95 4ZZ 0.00000 -0.00002 -0.00001 -0.00006 0.00016 96 4XY 0.00001 0.00000 0.00005 -0.00002 0.00009 97 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00006 98 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 99 11 H 1S -0.00004 -0.00001 0.00000 0.00003 -0.00008 100 2S -0.00014 0.00003 0.00018 0.00047 -0.00093 101 12 H 1S 0.00008 0.00000 -0.00009 -0.00002 0.00017 102 2S -0.00015 -0.00014 -0.00021 -0.00038 0.00045 103 13 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 104 2S 0.00004 0.00001 -0.00023 0.00015 -0.00026 105 14 H 1S -0.00001 0.00002 0.00001 -0.00014 -0.00010 106 2S -0.00003 0.00003 -0.00023 0.00015 0.00026 107 15 C 1S 0.00003 0.00001 -0.00002 -0.00009 0.00008 108 2S 0.00013 0.00005 -0.00008 -0.00022 0.00019 109 2PX -0.00003 -0.00001 0.00001 0.00007 -0.00009 110 2PY 0.00000 0.00002 -0.00005 -0.00001 -0.00004 111 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 112 3S -0.00113 -0.00014 0.00017 0.00057 0.00050 113 3PX 0.00064 0.00006 -0.00030 -0.00022 -0.00003 114 3PY -0.00025 0.00015 0.00027 -0.00010 0.00075 115 3PZ -0.00019 0.00002 0.00013 0.00006 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4YY 0.00004 0.00001 -0.00002 -0.00006 0.00014 118 4ZZ 0.00006 0.00004 -0.00003 -0.00011 0.00011 119 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 120 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 121 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 122 16 H 1S -0.00001 0.00002 0.00003 0.00001 0.00002 123 2S -0.00017 0.00002 0.00016 -0.00001 0.00013 124 17 C 1S -0.00002 0.00003 -0.00002 -0.00009 -0.00008 125 2S -0.00008 0.00012 -0.00008 -0.00022 -0.00019 126 2PX 0.00002 -0.00002 0.00001 0.00007 0.00009 127 2PY -0.00001 -0.00001 0.00005 0.00001 -0.00004 128 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 129 3S 0.00084 -0.00077 0.00017 0.00057 -0.00049 130 3PX -0.00048 0.00042 -0.00030 -0.00022 0.00003 131 3PY -0.00029 0.00003 -0.00027 0.00009 0.00075 132 3PZ 0.00016 -0.00010 0.00013 0.00006 -0.00001 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 134 4YY -0.00002 0.00003 -0.00002 -0.00005 -0.00014 135 4ZZ -0.00003 0.00007 -0.00003 -0.00011 -0.00011 136 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 137 4XZ -0.00001 0.00001 -0.00002 0.00005 0.00007 138 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00003 139 18 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 140 2S 0.00015 -0.00009 0.00016 -0.00001 -0.00013 141 19 C 1S 0.00001 0.00003 0.99308 0.00006 0.00000 142 2S 0.00010 0.00031 0.04860 -0.00066 0.00000 143 2PX 0.00005 0.00016 0.00073 -0.00005 0.00000 144 2PY -0.00039 0.00012 0.00000 0.00000 -0.00017 145 2PZ -0.00006 -0.00019 -0.00049 -0.00005 0.00000 146 3S -0.00090 -0.00280 -0.01443 0.00259 0.00001 147 3PX -0.00017 -0.00052 -0.00109 0.00150 0.00000 148 3PY 0.00106 -0.00034 0.00000 0.00000 0.00002 149 3PZ 0.00021 0.00064 0.00011 -0.00037 0.00000 150 4XX 0.00004 0.00012 -0.00869 0.00004 0.00000 151 4YY 0.00013 0.00040 -0.00875 -0.00006 0.00000 152 4ZZ 0.00004 0.00011 -0.00872 -0.00012 0.00000 153 4XY -0.00014 0.00005 0.00000 0.00000 -0.00002 154 4XZ -0.00003 -0.00009 0.00002 -0.00020 0.00000 155 4YZ 0.00017 -0.00005 0.00000 0.00000 -0.00003 156 20 H 1S 0.00005 0.00017 -0.00019 -0.00002 0.00000 157 2S 0.00003 0.00011 0.00235 0.00025 0.00000 158 21 H 1S 0.00004 0.00013 -0.00005 -0.00017 0.00000 159 2S 0.00002 0.00008 0.00298 -0.00035 0.00000 160 22 O 1S 0.88303 0.45359 -0.00010 -0.00007 0.00019 161 2S 0.02285 0.01179 -0.00013 -0.00016 0.00071 162 2PX 0.00027 0.00014 0.00009 -0.00008 0.00006 163 2PY 0.00072 0.00035 -0.00002 0.00000 0.00002 164 2PZ 0.00005 0.00004 -0.00006 0.00005 0.00000 165 3S 0.01167 0.00593 0.00191 0.00143 -0.00587 166 3PX 0.00038 0.00008 -0.00062 0.00065 -0.00168 167 3PY 0.00032 0.00030 0.00000 -0.00030 -0.00068 168 3PZ -0.00010 -0.00004 0.00039 -0.00031 0.00014 169 4XX -0.00733 -0.00374 -0.00024 -0.00037 0.00052 170 4YY -0.00734 -0.00382 -0.00052 -0.00006 0.00050 171 4ZZ -0.00731 -0.00374 -0.00009 -0.00021 0.00047 172 4XY 0.00001 -0.00001 0.00016 -0.00007 0.00007 173 4XZ 0.00002 0.00004 0.00016 0.00021 -0.00027 174 4YZ -0.00003 -0.00001 -0.00021 0.00002 -0.00009 175 23 O 1S -0.45358 0.88303 -0.00010 -0.00007 -0.00019 176 2S -0.01170 0.02290 -0.00013 -0.00015 -0.00071 177 2PX -0.00014 0.00027 0.00009 -0.00008 -0.00006 178 2PY 0.00038 -0.00071 0.00002 0.00000 0.00002 179 2PZ -0.00001 0.00006 -0.00006 0.00005 0.00000 180 3S -0.00604 0.01162 0.00191 0.00140 0.00588 181 3PX -0.00026 0.00029 -0.00062 0.00064 0.00168 182 3PY 0.00009 -0.00043 0.00000 0.00030 -0.00068 183 3PZ 0.00006 -0.00010 0.00039 -0.00031 -0.00015 184 4XX 0.00378 -0.00731 -0.00024 -0.00037 -0.00052 185 4YY 0.00374 -0.00738 -0.00052 -0.00006 -0.00050 186 4ZZ 0.00376 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0.00004 16 2 C 1S -0.65576 0.74612 -0.01007 0.00928 -0.00669 17 2S -0.03571 0.03789 -0.00042 0.00036 -0.00042 18 2PX 0.00001 0.00001 -0.00007 -0.00013 0.00001 19 2PY 0.00084 -0.00029 0.00000 -0.00001 -0.00001 20 2PZ -0.00014 0.00000 0.00002 0.00011 -0.00006 21 3S 0.03033 -0.01682 0.00091 -0.00283 0.00221 22 3PX -0.00092 0.00045 0.00083 -0.00038 -0.00010 23 3PY -0.01044 0.00207 0.00005 0.00084 0.00019 24 3PZ 0.00026 -0.00013 -0.00042 0.00027 0.00150 25 4XX 0.00539 -0.00664 -0.00006 0.00008 -0.00008 26 4YY 0.00512 -0.00636 0.00013 0.00003 0.00000 27 4ZZ 0.00529 -0.00663 0.00000 0.00000 -0.00019 28 4XY 0.00000 -0.00002 0.00003 -0.00008 0.00001 29 4XZ 0.00001 -0.00001 0.00006 -0.00010 0.00001 30 4YZ 0.00003 0.00001 -0.00002 0.00004 0.00003 31 3 C 1S 0.74662 0.65520 -0.01005 -0.00929 -0.00691 32 2S 0.04030 0.03296 -0.00042 -0.00036 -0.00042 33 2PX -0.00001 0.00001 -0.00007 0.00013 0.00001 34 2PY 0.00087 0.00018 0.00000 -0.00001 0.00001 35 2PZ 0.00014 -0.00002 0.00002 -0.00011 -0.00005 36 3S 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V V V V Eigenvalues -- 2.91330 2.99837 3.15191 3.99741 4.17103 1 1 C 1S 0.05436 0.02728 -0.13248 -0.05641 -0.14242 2 2S -0.09147 0.54660 -0.96644 0.56034 0.89970 3 2PX 0.36266 -0.13082 -0.27743 0.04873 0.03285 4 2PY -0.11304 0.11392 0.13230 -0.06370 -0.02434 5 2PZ -0.13157 0.11778 0.09178 -0.03040 -0.00792 6 3S -1.34941 -2.27671 7.12923 -0.89830 0.29868 7 3PX 0.63291 -0.30661 -0.47448 0.44222 -0.11615 8 3PY -0.23092 0.99018 -1.09649 -0.07435 0.04675 9 3PZ -0.45747 -1.23682 3.06350 -0.31137 -0.08881 10 4XX -0.32940 0.26610 0.55781 -0.30618 -0.59154 11 4YY 0.22211 -0.37684 -0.25307 -0.19857 -0.49209 12 4ZZ 0.17210 -0.06677 -0.07078 -0.23523 -0.58609 13 4XY 0.25183 -0.10202 -0.16661 -0.04863 0.05384 14 4XZ 0.46321 -0.06527 -0.30395 0.04496 0.03269 15 4YZ -0.09931 -0.01806 0.08131 0.01975 0.02236 16 2 C 1S -0.00797 -0.06247 0.09563 -0.02607 -0.16815 17 2S -0.14950 -0.43311 1.35998 0.05428 0.84511 18 2PX 0.04016 0.14097 0.00501 -0.03435 -0.00042 19 2PY 0.03523 -0.00513 -0.12816 0.01459 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60 4YZ 0.09922 -0.01810 0.08127 -0.01972 -0.02230 61 5 H 1S -0.03257 -0.05189 0.02788 0.06800 0.06728 62 2S 0.02901 -0.37910 0.46191 -0.02419 -0.18313 63 6 H 1S -0.03255 0.05188 -0.02786 0.06803 0.06691 64 2S 0.02851 0.37904 -0.46164 -0.02418 -0.18229 65 7 C 1S -0.00828 -0.00096 -0.01034 0.04049 -0.23605 66 2S 0.00795 -0.06162 0.20137 -0.31509 1.41840 67 2PX -0.02688 -0.01274 0.00454 0.00832 0.00102 68 2PY -0.01790 -0.02123 0.01724 0.03407 -0.02821 69 2PZ 0.02266 0.08429 -0.19565 0.00122 0.01353 70 3S 0.01921 -0.70476 1.54840 -0.14765 0.70050 71 3PX 0.04175 0.06489 0.14268 -0.10424 -0.00727 72 3PY 0.04989 -0.02695 -0.08039 -0.04498 0.08630 73 3PZ 0.04049 0.17383 -0.43000 0.00283 0.10028 74 4XX 0.01580 -0.00491 -0.08413 0.18002 -0.94041 75 4YY -0.03923 0.00938 -0.01153 0.16077 -0.80928 76 4ZZ -0.03569 0.00523 -0.02098 0.16687 -0.90927 77 4XY 0.02679 0.04915 -0.06701 0.00249 -0.00248 78 4XZ 0.05593 -0.01613 -0.06591 0.03075 -0.00909 79 4YZ 0.00853 0.05314 -0.04206 -0.01031 -0.04349 80 8 H 1S -0.04696 -0.00135 -0.00440 -0.01140 0.09399 81 2S -0.02741 0.04145 -0.18496 0.08739 -0.24511 82 9 H 1S 0.02459 0.05139 -0.08180 -0.00297 0.08655 83 2S -0.00939 0.09099 0.01233 -0.01117 -0.24257 84 10 C 1S -0.00826 0.00096 0.01034 0.04049 -0.23596 85 2S 0.00783 0.06173 -0.20158 -0.31498 1.41731 86 2PX -0.02686 0.01271 -0.00448 0.00832 0.00117 87 2PY 0.01799 -0.02122 0.01725 -0.03408 0.02823 88 2PZ 0.02293 -0.08430 0.19568 0.00123 0.01338 89 3S 0.01716 0.70464 -1.54828 -0.14796 0.70347 90 3PX 0.04177 -0.06481 -0.14274 -0.10411 -0.00794 91 3PY -0.04958 -0.02702 -0.08035 0.04483 -0.08561 92 3PZ 0.04123 -0.17368 0.42991 0.00289 0.09871 93 4XX 0.01587 0.00488 0.08423 0.17999 -0.94002 94 4YY -0.03903 -0.00937 0.01154 0.16069 -0.80867 95 4ZZ -0.03587 -0.00528 0.02104 0.16684 -0.90866 96 4XY -0.02683 0.04911 -0.06695 -0.00247 0.00246 97 4XZ 0.05599 0.01614 0.06589 0.03077 -0.00924 98 4YZ -0.00862 0.05313 -0.04206 0.01034 0.04343 99 11 H 1S -0.04693 0.00130 0.00443 -0.01139 0.09399 100 2S -0.02717 -0.04151 0.18503 0.08733 -0.24467 101 12 H 1S 0.02472 -0.05131 0.08172 -0.00294 0.08615 102 2S -0.00933 -0.09101 -0.01232 -0.01109 -0.24241 103 13 H 1S 0.01196 -0.10846 0.04965 0.01229 0.11115 104 2S 0.10821 -0.10134 0.56645 0.08372 -0.10529 105 14 H 1S 0.01188 0.10844 -0.04963 0.01227 0.11124 106 2S 0.10775 0.10139 -0.56645 0.08368 -0.10439 107 15 C 1S 0.02354 -0.04343 0.05413 -0.05782 -0.10928 108 2S 0.13289 -0.16612 0.18574 0.56813 0.81571 109 2PX 0.04382 -0.01570 0.10153 -0.00117 -0.01164 110 2PY 0.04023 0.05448 0.05728 0.03837 0.04004 111 2PZ -0.02475 0.02487 -0.08233 -0.01487 0.00881 112 3S -0.57921 2.56626 -3.83248 -0.19343 0.04742 113 3PX 0.34531 -1.25666 1.80927 0.22865 0.12737 114 3PY 0.00347 0.83457 -1.28505 -0.01291 -0.06074 115 3PZ -0.08491 0.68505 -0.73581 -0.04032 -0.07222 116 4XX -0.12498 -0.04316 -0.09280 -0.31866 -0.42429 117 4YY 0.03450 0.13794 0.09454 -0.25406 -0.42679 118 4ZZ 0.09304 -0.08568 0.09978 -0.22738 -0.44355 119 4XY -0.03668 0.59346 -0.21578 0.00095 0.04248 120 4XZ 0.05308 -0.16889 0.14914 0.01466 -0.00154 121 4YZ -0.00125 -0.32237 0.08977 -0.00215 -0.02658 122 16 H 1S 0.02632 0.30525 -0.12977 0.04833 0.06053 123 2S -0.07365 0.28944 -0.48726 -0.11455 -0.13792 124 17 C 1S 0.02352 0.04345 -0.05413 -0.05781 -0.10941 125 2S 0.13287 0.16618 -0.18578 0.56807 0.81762 126 2PX 0.04384 0.01567 -0.10152 -0.00117 -0.01156 127 2PY -0.04063 0.05446 0.05728 -0.03838 -0.03982 128 2PZ -0.02473 -0.02488 0.08234 -0.01486 0.00873 129 3S -0.57551 -2.56648 3.83258 -0.19306 0.04182 130 3PX 0.34444 1.25664 -1.80905 0.22852 0.13054 131 3PY -0.00599 0.83462 -1.28507 0.01279 0.06315 132 3PZ -0.08451 -0.68514 0.73592 -0.04025 -0.07344 133 4XX -0.12540 0.04299 0.09284 -0.31864 -0.42526 134 4YY 0.03520 -0.13783 -0.09455 -0.25403 -0.42785 135 4ZZ 0.09291 0.08577 -0.09976 -0.22737 -0.44424 136 4XY 0.03687 0.59352 -0.21581 -0.00097 -0.04246 137 4XZ 0.05319 0.16892 -0.14917 0.01465 -0.00139 138 4YZ 0.00118 -0.32230 0.08974 0.00216 0.02654 139 18 H 1S 0.02638 -0.30522 0.12976 0.04833 0.06049 140 2S -0.07310 -0.28943 0.48719 -0.11452 -0.13913 141 19 C 1S -0.06344 0.00000 0.00000 -0.12732 0.01717 142 2S 0.04453 -0.00005 0.00007 1.10441 -0.00010 143 2PX 0.20906 0.00001 0.00002 -0.13363 0.01874 144 2PY 0.00024 -0.38337 -0.13177 0.00000 -0.00010 145 2PZ -0.22459 -0.00001 -0.00003 0.09622 0.00422 146 3S 1.82103 0.00008 0.00007 -1.93933 -0.07253 147 3PX 0.41612 0.00003 0.00004 -0.60039 -0.08905 148 3PY 0.00024 -0.43895 -0.66515 0.00007 -0.00044 149 3PZ -0.37173 -0.00003 -0.00005 0.62020 -0.06215 150 4XX -0.17677 0.00004 -0.00001 -0.61107 0.04424 151 4YY 0.28897 -0.00004 -0.00002 -0.46177 0.00744 152 4ZZ -0.09321 0.00006 0.00001 -0.60090 0.04920 153 4XY 0.00025 -0.32748 -0.17218 -0.00002 0.00004 154 4XZ -0.20762 -0.00003 -0.00003 0.05063 0.03038 155 4YZ -0.00016 0.29380 0.20457 0.00000 -0.00016 156 20 H 1S -0.01205 0.00000 0.00001 0.22550 -0.02341 157 2S -0.08447 -0.00001 0.00001 0.00355 -0.02833 158 21 H 1S -0.08962 -0.00002 -0.00001 0.23536 -0.00708 159 2S -0.07189 0.00001 0.00001 -0.09890 0.11167 160 22 O 1S -0.01291 0.00946 0.01382 -0.37148 0.03930 161 2S -0.20619 0.19850 -0.70935 -0.40094 0.00200 162 2PX -0.07002 -0.00058 -0.04033 -0.05691 0.03475 163 2PY 0.05353 -0.00049 0.02270 -0.11423 0.02398 164 2PZ 0.03149 0.03391 -0.00030 0.00227 -0.01315 165 3S 0.60949 -0.82320 2.29665 4.56376 -0.38585 166 3PX 1.25477 0.15703 1.75435 0.29604 0.01028 167 3PY -0.32921 -0.36988 0.20564 0.90024 -0.02307 168 3PZ -0.66055 -0.42518 -0.56571 0.02128 0.01295 169 4XX 0.52287 0.09978 0.65470 -1.10809 0.19274 170 4YY -0.42166 -0.22514 -0.18280 -1.12371 0.12891 171 4ZZ -0.09197 0.13383 -0.03632 -1.27157 0.14631 172 4XY 0.53229 0.24979 0.39289 -0.03154 0.04452 173 4XZ -0.27217 -0.14972 -0.21166 -0.10863 -0.05748 174 4YZ -0.32427 -0.24896 -0.19779 0.09552 -0.00699 175 23 O 1S -0.01290 -0.00948 -0.01381 -0.37140 0.03826 176 2S -0.20568 -0.19864 0.70943 -0.40085 0.00032 177 2PX -0.07002 0.00059 0.04029 -0.05690 0.03451 178 2PY -0.05359 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0.17073 -0.82288 8 3PY 0.73225 0.07258 0.14308 -0.05358 0.10678 9 3PZ -1.81416 -0.24945 -0.16957 -0.31800 0.19568 10 4XX -0.61751 -0.01691 0.81641 0.75783 -0.23666 11 4YY -0.53042 -0.02171 0.70647 0.63842 -0.23794 12 4ZZ -0.46850 -0.04342 0.83220 0.70079 -0.23061 13 4XY -0.03009 -0.01278 -0.04136 -0.03848 0.07124 14 4XZ 0.06345 0.04645 -0.02836 -0.02219 0.00579 15 4YZ 0.03031 -0.00478 -0.00907 -0.01328 0.02561 16 2 C 1S -0.07181 0.00006 0.07206 0.02310 -0.14186 17 2S -0.59085 0.01343 -0.54766 -0.08808 0.11318 18 2PX -0.05142 -0.03279 0.05395 -0.00764 0.03035 19 2PY 0.04519 0.01581 -0.00983 0.01342 0.08828 20 2PZ -0.07164 0.02822 0.00996 0.02859 0.00854 21 3S 3.23324 0.08644 -0.17910 -0.08342 1.17038 22 3PX -0.34329 0.00819 -0.20101 -0.00604 0.07101 23 3PY -1.72800 -0.10737 -0.12349 -0.10136 -0.72613 24 3PZ 0.15207 0.00208 0.07186 -0.22071 -0.09468 25 4XX 0.13797 -0.08326 0.32178 0.02136 -0.33721 26 4YY -0.01899 0.00164 0.31334 0.08959 -0.35481 27 4ZZ 0.00287 0.03050 0.34281 0.12042 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1S 1.99201 142 2S 0.71124 143 2PX 0.71552 144 2PY 0.52812 145 2PZ 0.72101 146 3S 0.46330 147 3PX 0.24091 148 3PY 0.11148 149 3PZ 0.23805 150 4XX 0.01225 151 4YY 0.00254 152 4ZZ 0.01380 153 4XY 0.01748 154 4XZ 0.00729 155 4YZ 0.01895 156 20 H 1S 0.53891 157 2S 0.31190 158 21 H 1S 0.54211 159 2S 0.32915 160 22 O 1S 1.99238 161 2S 0.89468 162 2PX 0.89266 163 2PY 0.95058 164 2PZ 1.05841 165 3S 1.02983 166 3PX 0.49963 167 3PY 0.56961 168 3PZ 0.62484 169 4XX 0.00430 170 4YY -0.00295 171 4ZZ -0.01009 172 4XY 0.00719 173 4XZ 0.00335 174 4YZ 0.00528 175 23 O 1S 1.99238 176 2S 0.89467 177 2PX 0.89270 178 2PY 0.95057 179 2PZ 1.05839 180 3S 1.02983 181 3PX 0.49965 182 3PY 0.56960 183 3PZ 0.62482 184 4XX 0.00430 185 4YY -0.00294 186 4ZZ -0.01009 187 4XY 0.00719 188 4XZ 0.00335 189 4YZ 0.00528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901024 0.344449 -0.046617 0.326154 0.374897 -0.034081 2 C 0.344449 5.068156 0.008571 -0.046618 -0.057186 0.003153 3 C -0.046617 0.008571 5.068180 0.344441 0.003153 -0.057190 4 C 0.326154 -0.046618 0.344441 4.901033 -0.034083 0.374897 5 H 0.374897 -0.057186 0.003153 -0.034083 0.607875 -0.005357 6 H -0.034081 0.003153 -0.057190 0.374897 -0.005357 0.607880 7 C -0.025004 0.345128 -0.039861 -0.024027 0.005563 0.000035 8 H 0.004389 -0.030124 0.001719 0.000180 -0.000132 0.000008 9 H -0.010010 -0.033159 0.001510 0.002703 0.000240 -0.000033 10 C -0.024021 -0.039866 0.345107 -0.025005 0.000034 0.005564 11 H 0.000180 0.001717 -0.030129 0.004389 0.000008 -0.000132 12 H 0.002701 0.001512 -0.033145 -0.010000 -0.000033 0.000239 13 H 0.005107 -0.000038 0.369559 -0.035580 -0.000130 -0.004832 14 H -0.035574 0.369557 -0.000038 0.005107 -0.004831 -0.000130 15 C -0.016834 -0.049414 0.342993 -0.036265 0.001162 0.001915 16 H -0.000007 0.005331 -0.044075 0.002530 0.000006 0.000257 17 C -0.036272 0.343006 -0.049412 -0.016839 0.001914 0.001161 18 H 0.002530 -0.044071 0.005332 -0.000007 0.000257 0.000006 19 C -0.053691 0.000735 0.000733 -0.053698 0.005784 0.005786 20 H 0.002737 -0.000398 -0.000398 0.002739 0.000197 0.000197 21 H 0.002401 0.002593 0.002593 0.002398 -0.000563 -0.000563 22 O -0.031248 -0.001102 -0.046718 0.219252 0.002536 -0.044339 23 O 0.219247 -0.046736 -0.001103 -0.031246 -0.044335 0.002536 7 8 9 10 11 12 1 C -0.025004 0.004389 -0.010010 -0.024021 0.000180 0.002701 2 C 0.345128 -0.030124 -0.033159 -0.039866 0.001717 0.001512 3 C -0.039861 0.001719 0.001510 0.345107 -0.030129 -0.033145 4 C -0.024027 0.000180 0.002703 -0.025005 0.004389 -0.010000 5 H 0.005563 -0.000132 0.000240 0.000034 0.000008 -0.000033 6 H 0.000035 0.000008 -0.000033 0.005564 -0.000132 0.000239 7 C 5.092603 0.368156 0.360270 0.356044 -0.031227 -0.034264 8 H 0.368156 0.593545 -0.035505 -0.031224 -0.011335 0.004334 9 H 0.360270 -0.035505 0.592715 -0.034268 0.004335 -0.010885 10 C 0.356044 -0.031224 -0.034268 5.092590 0.368149 0.360274 11 H -0.031227 -0.011335 0.004335 0.368149 0.593574 -0.035508 12 H -0.034264 0.004334 -0.010885 0.360274 -0.035508 0.592710 13 H 0.005116 -0.000147 -0.000133 -0.040274 -0.002428 -0.001193 14 H -0.040286 -0.002432 -0.001191 0.005117 -0.000147 -0.000133 15 C -0.034161 0.002034 0.000926 -0.027300 -0.004727 0.005233 16 H -0.000178 -0.000009 0.000021 0.003725 0.000542 -0.000205 17 C -0.027305 -0.004725 0.005234 -0.034166 0.002035 0.000927 18 H 0.003725 0.000541 -0.000205 -0.000178 -0.000009 0.000021 19 C 0.000534 0.000028 -0.000875 0.000536 0.000028 -0.000872 20 H 0.000144 -0.000002 0.000142 0.000143 -0.000002 0.000141 21 H -0.000999 0.000003 0.000134 -0.001001 0.000003 0.000135 22 O 0.000940 -0.000018 -0.000406 -0.002121 0.000184 0.010267 23 O -0.002133 0.000184 0.010283 0.000940 -0.000018 -0.000406 13 14 15 16 17 18 1 C 0.005107 -0.035574 -0.016834 -0.000007 -0.036272 0.002530 2 C -0.000038 0.369557 -0.049414 0.005331 0.343006 -0.044071 3 C 0.369559 -0.000038 0.342993 -0.044075 -0.049412 0.005332 4 C -0.035580 0.005107 -0.036265 0.002530 -0.016839 -0.000007 5 H -0.000130 -0.004831 0.001162 0.000006 0.001914 0.000257 6 H -0.004832 -0.000130 0.001915 0.000257 0.001161 0.000006 7 C 0.005116 -0.040286 -0.034161 -0.000178 -0.027305 0.003725 8 H -0.000147 -0.002432 0.002034 -0.000009 -0.004725 0.000541 9 H -0.000133 -0.001191 0.000926 0.000021 0.005234 -0.000205 10 C -0.040274 0.005117 -0.027300 0.003725 -0.034166 -0.000178 11 H -0.002428 -0.000147 -0.004727 0.000542 0.002035 -0.000009 12 H -0.001193 -0.000133 0.005233 -0.000205 0.000927 0.000021 13 H 0.608522 0.000001 -0.033913 -0.006165 0.006468 -0.000115 14 H 0.000001 0.608531 0.006467 -0.000115 -0.033909 -0.006164 15 C -0.033913 0.006467 4.984019 0.367395 0.652742 -0.047090 16 H -0.006165 -0.000115 0.367395 0.592864 -0.047090 -0.006086 17 C 0.006468 -0.033909 0.652742 -0.047090 4.984041 0.367388 18 H -0.000115 -0.006164 -0.047090 -0.006086 0.367388 0.592870 19 C -0.000361 -0.000361 -0.000136 0.000001 -0.000137 0.000001 20 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 21 H 0.000075 0.000075 -0.000114 0.000001 -0.000114 0.000001 22 O 0.000921 -0.000068 0.002648 -0.000059 0.000858 0.000003 23 O -0.000068 0.000921 0.000858 0.000003 0.002649 -0.000059 19 20 21 22 23 1 C -0.053691 0.002737 0.002401 -0.031248 0.219247 2 C 0.000735 -0.000398 0.002593 -0.001102 -0.046736 3 C 0.000733 -0.000398 0.002593 -0.046718 -0.001103 4 C -0.053698 0.002739 0.002398 0.219252 -0.031246 5 H 0.005784 0.000197 -0.000563 0.002536 -0.044335 6 H 0.005786 0.000197 -0.000563 -0.044339 0.002536 7 C 0.000534 0.000144 -0.000999 0.000940 -0.002133 8 H 0.000028 -0.000002 0.000003 -0.000018 0.000184 9 H -0.000875 0.000142 0.000134 -0.000406 0.010283 10 C 0.000536 0.000143 -0.001001 -0.002121 0.000940 11 H 0.000028 -0.000002 0.000003 0.000184 -0.000018 12 H -0.000872 0.000141 0.000135 0.010267 -0.000406 13 H -0.000361 -0.000002 0.000075 0.000921 -0.000068 14 H -0.000361 -0.000002 0.000075 -0.000068 0.000921 15 C -0.000136 0.000015 -0.000114 0.002648 0.000858 16 H 0.000001 0.000000 0.000001 -0.000059 0.000003 17 C -0.000137 0.000015 -0.000114 0.000858 0.002649 18 H 0.000001 0.000000 0.000001 0.000003 -0.000059 19 C 4.660971 0.371799 0.347667 0.254746 0.254733 20 H 0.371799 0.604555 -0.062498 -0.034358 -0.034349 21 H 0.347667 -0.062498 0.684219 -0.052587 -0.052599 22 O 0.254746 -0.034358 -0.052587 8.286401 -0.046040 23 O 0.254733 -0.034349 -0.052599 -0.046040 8.286421 Mulliken charges: 1 1 C 0.127544 2 C -0.145196 3 C -0.145204 4 C 0.127547 5 H 0.143025 6 H 0.143024 7 C -0.278815 8 H 0.140533 9 H 0.148157 10 C -0.278800 11 H 0.140520 12 H 0.148150 13 H 0.129611 14 H 0.129606 15 C -0.118452 16 H 0.131314 17 C -0.118470 18 H 0.131309 19 C 0.206048 20 H 0.149185 21 H 0.128739 22 O -0.519690 23 O -0.519684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270569 2 C -0.015591 3 C -0.015593 4 C 0.270570 7 C 0.009874 10 C 0.009871 15 C 0.012862 17 C 0.012839 19 C 0.483972 22 O -0.519690 23 O -0.519684 Electronic spatial extent (au): = 1324.6943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3626 Y= -0.0001 Z= 0.1177 Tot= 1.3677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5433 YY= -66.7329 ZZ= -63.3242 XY= -0.0001 XZ= -2.0283 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3235 YY= -1.8661 ZZ= 1.5426 XY= -0.0001 XZ= -2.0283 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3067 YYY= 0.0001 ZZZ= -2.6956 XYY= 9.5756 XXY= -0.0013 XXZ= 1.7860 XZZ= -6.5506 YZZ= 0.0003 YYZ= -2.7152 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8449 YYYY= -450.9207 ZZZZ= -383.5068 XXXY= 0.0005 XXXZ= -15.5588 YYYX= -0.0002 YYYZ= 0.0022 ZZZX= 8.5283 ZZZY= 0.0001 XXYY= -233.9867 XXZZ= -209.3967 YYZZ= -136.5654 XXYZ= 0.0010 YYXZ= -4.0944 ZZXY= 0.0013 N-N= 6.751344950587D+02 E-N=-2.515434138121D+03 KE= 4.958042330328D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147623 29.026809 2 O -19.147619 29.026770 3 O -10.277413 15.889685 4 O -10.240719 15.887568 5 O -10.240540 15.896267 6 O -10.193948 15.895375 7 O -10.193920 15.886217 8 O -10.185442 15.874844 9 O -10.184615 15.888811 10 O -10.183852 15.882922 11 O -10.183657 15.889396 12 O -1.066405 2.259698 13 O -0.980053 2.722367 14 O -0.861562 1.371618 15 O -0.749165 1.541862 16 O -0.748134 1.508458 17 O -0.740311 1.544416 18 O -0.638087 1.724044 19 O -0.614207 1.554759 20 O -0.590722 1.503581 21 O -0.586759 1.470863 22 O -0.525134 0.984625 23 O -0.508011 1.065332 24 O -0.495035 1.515984 25 O -0.479251 1.456368 26 O -0.448422 1.108556 27 O -0.430736 1.554885 28 O -0.428845 1.401738 29 O -0.406576 1.371189 30 O -0.403556 1.311187 31 O -0.397152 1.177423 32 O -0.385181 1.203688 33 O -0.372614 1.538920 34 O -0.352638 1.601481 35 O -0.329327 2.133157 36 O -0.321997 1.647848 37 O -0.302646 1.509679 38 O -0.301897 1.546197 39 O -0.260823 1.627165 40 O -0.259827 2.131818 41 O -0.236960 1.768545 42 V 0.011867 1.423265 43 V 0.077390 0.945557 44 V 0.096178 1.103800 45 V 0.109631 1.075082 46 V 0.122983 1.951778 47 V 0.130580 1.237971 48 V 0.138378 1.343987 49 V 0.141283 1.025452 50 V 0.154980 1.156780 51 V 0.171053 1.260934 52 V 0.171124 1.662242 53 V 0.171816 1.353923 54 V 0.198271 2.054198 55 V 0.200772 1.223599 56 V 0.210047 1.422928 57 V 0.212957 1.701659 58 V 0.224738 1.706824 59 V 0.225746 1.204836 60 V 0.241464 1.600148 61 V 0.243923 1.643710 62 V 0.253007 1.648834 63 V 0.279783 1.702693 64 V 0.314256 2.571872 65 V 0.344523 1.867431 66 V 0.395236 2.122912 67 V 0.422581 2.116817 68 V 0.486210 1.664395 69 V 0.499940 1.952020 70 V 0.514787 1.786970 71 V 0.531327 1.878087 72 V 0.548073 2.568010 73 V 0.556658 2.002558 74 V 0.562664 2.261474 75 V 0.592824 2.311501 76 V 0.598843 2.405783 77 V 0.604341 2.359999 78 V 0.622769 2.207551 79 V 0.639572 2.525497 80 V 0.640720 2.277097 81 V 0.661560 2.342447 82 V 0.676352 2.524219 83 V 0.678797 2.649305 84 V 0.710302 2.395977 85 V 0.712895 2.251946 86 V 0.768190 2.261201 87 V 0.791200 2.058367 88 V 0.805292 2.667761 89 V 0.809764 2.234889 90 V 0.829324 2.505115 91 V 0.830122 2.669524 92 V 0.839645 2.729998 93 V 0.844207 2.728331 94 V 0.852953 2.492127 95 V 0.859820 2.571888 96 V 0.865715 2.696856 97 V 0.879980 2.626113 98 V 0.898059 2.562722 99 V 0.913457 2.659675 100 V 0.913683 2.391400 101 V 0.933559 2.691883 102 V 0.937578 2.787102 103 V 0.942160 2.781248 104 V 0.961611 2.412411 105 V 1.031084 2.556223 106 V 1.036613 2.761163 107 V 1.074055 2.328206 108 V 1.103346 2.818265 109 V 1.113296 3.134045 110 V 1.161760 2.395665 111 V 1.173650 2.571241 112 V 1.204047 2.572337 113 V 1.222072 2.318234 114 V 1.259479 2.509748 115 V 1.305526 2.580332 116 V 1.331849 2.540080 117 V 1.377165 2.968233 118 V 1.393682 2.869470 119 V 1.490131 2.675735 120 V 1.494303 2.633117 121 V 1.537402 2.718183 122 V 1.581904 2.733882 123 V 1.589721 2.702947 124 V 1.636031 2.843571 125 V 1.640396 2.937818 126 V 1.677446 2.901014 127 V 1.698084 2.990798 128 V 1.718272 3.021652 129 V 1.731167 2.966263 130 V 1.761452 3.076652 131 V 1.776117 3.023477 132 V 1.792768 3.070130 133 V 1.823349 3.323672 134 V 1.827017 3.009261 135 V 1.865795 3.321491 136 V 1.897116 3.230219 137 V 1.923895 3.305841 138 V 1.932189 3.385085 139 V 1.966454 3.813089 140 V 1.990837 3.478380 141 V 2.009132 3.688975 142 V 2.025349 3.448799 143 V 2.048574 3.456492 144 V 2.050683 3.710958 145 V 2.072614 3.502864 146 V 2.101564 3.515518 147 V 2.118558 3.565798 148 V 2.124816 3.541917 149 V 2.188231 3.443982 150 V 2.198847 3.723447 151 V 2.202672 3.985148 152 V 2.236043 3.747328 153 V 2.251565 3.643407 154 V 2.306462 3.762221 155 V 2.351004 3.728502 156 V 2.371602 3.811106 157 V 2.385035 3.778568 158 V 2.406253 3.738111 159 V 2.428272 3.970275 160 V 2.437813 3.883215 161 V 2.447232 3.882117 162 V 2.473005 3.927349 163 V 2.534541 3.958899 164 V 2.574839 4.025866 165 V 2.608695 4.255774 166 V 2.661691 4.187968 167 V 2.666889 4.142249 168 V 2.697237 4.224285 169 V 2.697371 4.170138 170 V 2.731097 4.242038 171 V 2.774408 4.458919 172 V 2.786590 4.314638 173 V 2.823447 4.367714 174 V 2.871968 4.586324 175 V 2.895212 4.661654 176 V 2.913299 4.624247 177 V 2.998372 4.599560 178 V 3.151905 5.081235 179 V 3.997413 10.765779 180 V 4.171028 10.159064 181 V 4.184463 10.552587 182 V 4.264436 10.282941 183 V 4.281524 10.292364 184 V 4.416727 10.680567 185 V 4.428386 10.553244 186 V 4.557151 10.557187 187 V 4.565005 10.641528 188 V 4.709422 11.103143 189 V 5.028489 12.111764 Total kinetic energy from orbitals= 4.958042330328D+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 0.012789168 -0.007439024 0.002796341 2 6 -0.002774445 -0.001837415 -0.004824980 3 6 -0.002739909 0.001826223 -0.004800551 4 6 0.012820690 0.007431585 0.002766316 5 1 -0.006835012 0.006249209 0.006251001 6 1 -0.006839090 -0.006246803 0.006245373 7 6 0.003435864 -0.007522669 0.007581286 8 1 0.003967641 0.000757786 -0.004254443 9 1 -0.005264935 0.001214466 -0.002944139 10 6 0.003387624 0.007536044 0.007595338 11 1 0.003990798 -0.000761977 -0.004268414 12 1 -0.005244914 -0.001210566 -0.002947084 13 1 0.000225652 -0.008624463 -0.000984874 14 1 0.000228829 0.008634612 -0.000998530 15 6 0.004553851 -0.001305524 0.002480611 16 1 -0.006979877 -0.000394602 -0.003526281 17 6 0.004538328 0.001283946 0.002496839 18 1 -0.006970184 0.000400133 -0.003524722 19 6 -0.018917696 -0.000000572 -0.023481376 20 1 -0.001292256 -0.000005860 0.009518716 21 1 0.007538265 0.000001549 -0.000064120 22 8 0.003176402 -0.013073690 0.004448846 23 8 0.003205207 0.013087613 0.004438846 ------------------------------------------------------------------- Cartesian Forces: Max 0.023481376 RMS 0.006548966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013075482 RMS 0.003036745 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01172 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04367 0.04909 0.04954 Eigenvalues --- 0.05169 0.05230 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08435 0.08737 0.09518 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15987 0.15998 Eigenvalues --- 0.16292 0.18920 0.20782 0.23747 0.24154 Eigenvalues --- 0.25429 0.25786 0.27151 0.27711 0.27811 Eigenvalues --- 0.29938 0.32907 0.32909 0.32940 0.32941 Eigenvalues --- 0.33159 0.33162 0.33287 0.33292 0.33759 Eigenvalues --- 0.33771 0.36138 0.36216 0.36218 0.36263 Eigenvalues --- 0.39154 0.39358 0.50943 RFO step: Lambda=-7.82684367D-03 EMin= 3.62621469D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02373732 RMS(Int)= 0.00060601 Iteration 2 RMS(Cart)= 0.00054560 RMS(Int)= 0.00029693 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93603 -0.00190 0.00000 -0.00688 -0.00676 2.92927 R2 2.94335 -0.00465 0.00000 -0.01543 -0.01525 2.92809 R3 2.09156 -0.00849 0.00000 -0.02518 -0.02518 2.06638 R4 2.72829 -0.00480 0.00000 -0.01172 -0.01177 2.71653 R5 2.93041 -0.00016 0.00000 0.00120 0.00112 2.93154 R6 2.09215 -0.00863 0.00000 -0.02561 -0.02561 2.06654 R7 2.86806 0.00122 0.00000 0.00207 0.00202 2.87009 R8 2.93603 -0.00190 0.00000 -0.00691 -0.00679 2.92924 R9 2.93047 -0.00018 0.00000 0.00116 0.00108 2.93155 R10 2.09212 -0.00862 0.00000 -0.02558 -0.02558 2.06654 R11 2.86799 0.00124 0.00000 0.00214 0.00209 2.87008 R12 2.09155 -0.00848 0.00000 -0.02516 -0.02516 2.06639 R13 2.72835 -0.00481 0.00000 -0.01176 -0.01180 2.71654 R14 2.08541 -0.00559 0.00000 -0.01642 -0.01642 2.06899 R15 2.08773 -0.00606 0.00000 -0.01786 -0.01786 2.06987 R16 2.91812 0.00361 0.00000 0.01759 0.01735 2.93547 R17 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R18 2.08768 -0.00605 0.00000 -0.01781 -0.01781 2.06987 R19 2.03743 0.00607 0.00000 0.01642 0.01642 2.05384 R20 2.53608 -0.00450 0.00000 -0.01019 -0.01030 2.52578 R21 2.03746 0.00606 0.00000 0.01639 0.01639 2.05384 R22 2.07739 -0.00392 0.00000 -0.01134 -0.01134 2.06605 R23 2.07718 -0.00127 0.00000 -0.00368 -0.00368 2.07351 R24 2.71847 -0.01307 0.00000 -0.03315 -0.03301 2.68546 R25 2.71852 -0.01308 0.00000 -0.03317 -0.03303 2.68550 A1 1.91448 0.00028 0.00000 -0.00338 -0.00352 1.91095 A2 1.95116 -0.00291 0.00000 -0.03705 -0.03846 1.91270 A3 1.95079 0.00335 0.00000 0.03596 0.03587 1.98666 A4 1.99162 -0.00099 0.00000 -0.03053 -0.03166 1.95996 A5 1.83644 -0.00157 0.00000 -0.00054 -0.00071 1.83573 A6 1.81452 0.00221 0.00000 0.04232 0.04299 1.85752 A7 1.90758 -0.00104 0.00000 -0.00752 -0.00754 1.90004 A8 1.92795 -0.00020 0.00000 -0.01011 -0.01015 1.91780 A9 1.84550 0.00091 0.00000 0.01529 0.01531 1.86080 A10 1.93136 -0.00011 0.00000 0.00319 0.00308 1.93444 A11 1.87366 0.00152 0.00000 0.01271 0.01275 1.88640 A12 1.97459 -0.00102 0.00000 -0.01269 -0.01266 1.96193 A13 1.90759 -0.00103 0.00000 -0.00746 -0.00748 1.90010 A14 1.92786 -0.00020 0.00000 -0.01007 -0.01010 1.91775 A15 1.84553 0.00090 0.00000 0.01523 0.01525 1.86078 A16 1.93148 -0.00012 0.00000 0.00310 0.00299 1.93446 A17 1.87359 0.00152 0.00000 0.01275 0.01278 1.88637 A18 1.97459 -0.00101 0.00000 -0.01267 -0.01264 1.96195 A19 1.91458 0.00027 0.00000 -0.00345 -0.00360 1.91099 A20 1.99156 -0.00099 0.00000 -0.03047 -0.03160 1.95996 A21 1.83637 -0.00156 0.00000 -0.00048 -0.00064 1.83573 A22 1.95111 -0.00290 0.00000 -0.03702 -0.03843 1.91268 A23 1.95096 0.00334 0.00000 0.03583 0.03573 1.98669 A24 1.81442 0.00221 0.00000 0.04238 0.04305 1.85748 A25 1.91169 -0.00083 0.00000 -0.01320 -0.01317 1.89852 A26 1.90697 0.00013 0.00000 -0.00071 -0.00064 1.90632 A27 1.91979 -0.00144 0.00000 -0.01041 -0.01042 1.90937 A28 1.85895 -0.00023 0.00000 0.00191 0.00178 1.86073 A29 1.92922 0.00113 0.00000 0.01003 0.00995 1.93917 A30 1.93617 0.00126 0.00000 0.01243 0.01233 1.94850 A31 1.91979 -0.00144 0.00000 -0.01042 -0.01044 1.90935 A32 1.91164 -0.00083 0.00000 -0.01321 -0.01318 1.89847 A33 1.90710 0.00012 0.00000 -0.00075 -0.00069 1.90641 A34 1.92916 0.00113 0.00000 0.01006 0.00998 1.93914 A35 1.93618 0.00126 0.00000 0.01244 0.01234 1.94852 A36 1.85892 -0.00023 0.00000 0.00194 0.00181 1.86073 A37 2.07999 0.00512 0.00000 0.03293 0.03295 2.11294 A38 1.99982 -0.00018 0.00000 -0.00583 -0.00588 1.99393 A39 2.20327 -0.00493 0.00000 -0.02704 -0.02702 2.17626 A40 1.99985 -0.00019 0.00000 -0.00587 -0.00593 1.99393 A41 2.07997 0.00512 0.00000 0.03295 0.03297 2.11294 A42 2.20325 -0.00493 0.00000 -0.02701 -0.02699 2.17626 A43 2.01663 -0.00805 0.00000 -0.07561 -0.07554 1.94109 A44 1.87349 0.00159 0.00000 0.02220 0.02150 1.89500 A45 1.87359 0.00158 0.00000 0.02212 0.02143 1.89502 A46 1.91190 0.00110 0.00000 0.00986 0.00970 1.92160 A47 1.91184 0.00110 0.00000 0.00987 0.00971 1.92156 A48 1.87068 0.00350 0.00000 0.01803 0.01778 1.88846 A49 1.91069 -0.00019 0.00000 -0.00799 -0.00773 1.90295 A50 1.91067 -0.00019 0.00000 -0.00797 -0.00771 1.90296 D1 -1.03544 -0.00225 0.00000 -0.01962 -0.01954 -1.05498 D2 3.11879 -0.00129 0.00000 -0.01213 -0.01205 3.10674 D3 0.97652 -0.00050 0.00000 -0.00048 -0.00034 0.97618 D4 3.02042 0.00105 0.00000 0.05140 0.05085 3.07127 D5 0.89146 0.00201 0.00000 0.05890 0.05833 0.94980 D6 -1.25081 0.00280 0.00000 0.07055 0.07005 -1.18076 D7 0.99452 -0.00201 0.00000 -0.00093 -0.00077 0.99374 D8 -1.13444 -0.00105 0.00000 0.00656 0.00671 -1.12772 D9 3.00648 -0.00026 0.00000 0.01821 0.01843 3.02490 D10 -0.00006 0.00001 0.00000 0.00009 0.00009 0.00003 D11 -2.20459 0.00444 0.00000 0.07610 0.07577 -2.12882 D12 2.10109 0.00321 0.00000 0.04045 0.04029 2.14138 D13 2.20450 -0.00443 0.00000 -0.07595 -0.07562 2.12888 D14 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D15 -1.97754 -0.00123 0.00000 -0.03559 -0.03542 -2.01296 D16 -2.10099 -0.00321 0.00000 -0.04044 -0.04028 -2.14126 D17 1.97767 0.00123 0.00000 0.03558 0.03541 2.01308 D18 0.00016 -0.00001 0.00000 -0.00008 -0.00008 0.00008 D19 -1.88093 -0.00143 0.00000 -0.01791 -0.01797 -1.89890 D20 0.19588 -0.00027 0.00000 -0.00315 -0.00301 0.19287 D21 2.29480 -0.00106 0.00000 -0.01838 -0.01921 2.27559 D22 -3.12067 0.00116 0.00000 0.01256 0.01261 -3.10806 D23 -1.09051 0.00048 0.00000 0.00700 0.00702 -1.08350 D24 1.03879 0.00121 0.00000 0.01532 0.01523 1.05402 D25 -0.99377 0.00014 0.00000 -0.00297 -0.00299 -0.99676 D26 1.03639 -0.00053 0.00000 -0.00854 -0.00859 1.02780 D27 -3.11749 0.00019 0.00000 -0.00022 -0.00037 -3.11787 D28 1.16870 -0.00019 0.00000 -0.00826 -0.00826 1.16044 D29 -3.08433 -0.00086 0.00000 -0.01382 -0.01386 -3.09819 D30 -0.95503 -0.00014 0.00000 -0.00551 -0.00564 -0.96067 D31 -1.03107 0.00087 0.00000 0.00298 0.00274 -1.02833 D32 2.12533 0.00021 0.00000 -0.00123 -0.00145 2.12388 D33 1.00399 0.00084 0.00000 0.00784 0.00792 1.01192 D34 -2.12280 0.00017 0.00000 0.00363 0.00374 -2.11906 D35 3.13984 0.00111 0.00000 0.01269 0.01257 -3.13077 D36 0.01305 0.00045 0.00000 0.00848 0.00839 0.02144 D37 1.03545 0.00225 0.00000 0.01955 0.01947 1.05492 D38 -3.02044 -0.00105 0.00000 -0.05144 -0.05088 -3.07132 D39 -0.99459 0.00200 0.00000 0.00090 0.00075 -0.99384 D40 -3.11869 0.00128 0.00000 0.01201 0.01193 -3.10676 D41 -0.89139 -0.00201 0.00000 -0.05898 -0.05842 -0.94981 D42 1.13446 0.00104 0.00000 -0.00664 -0.00680 1.12766 D43 -0.97645 0.00050 0.00000 0.00037 0.00023 -0.97622 D44 1.25085 -0.00279 0.00000 -0.07061 -0.07012 1.18073 D45 -3.00649 0.00026 0.00000 -0.01828 -0.01849 -3.02498 D46 -1.03853 -0.00121 0.00000 -0.01543 -0.01535 -1.05387 D47 3.12104 -0.00116 0.00000 -0.01270 -0.01275 3.10828 D48 1.09087 -0.00048 0.00000 -0.00714 -0.00716 1.08371 D49 3.11779 -0.00019 0.00000 0.00008 0.00023 3.11802 D50 0.99417 -0.00014 0.00000 0.00280 0.00282 0.99699 D51 -1.03599 0.00053 0.00000 0.00837 0.00842 -1.02758 D52 0.95529 0.00013 0.00000 0.00538 0.00551 0.96080 D53 -1.16833 0.00018 0.00000 0.00810 0.00810 -1.16022 D54 3.08469 0.00085 0.00000 0.01366 0.01370 3.09839 D55 -2.12532 -0.00020 0.00000 0.00126 0.00147 -2.12385 D56 1.03093 -0.00087 0.00000 -0.00284 -0.00261 1.02833 D57 2.12282 -0.00018 0.00000 -0.00366 -0.00377 2.11905 D58 -1.00411 -0.00084 0.00000 -0.00776 -0.00784 -1.01196 D59 -0.01314 -0.00044 0.00000 -0.00842 -0.00833 -0.02146 D60 -3.14007 -0.00111 0.00000 -0.01252 -0.01241 3.13071 D61 -0.19615 0.00028 0.00000 0.00328 0.00315 -0.19301 D62 1.88083 0.00143 0.00000 0.01792 0.01799 1.89882 D63 -2.29493 0.00107 0.00000 0.01839 0.01922 -2.27571 D64 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00009 D65 2.11300 -0.00124 0.00000 -0.01676 -0.01680 2.09620 D66 -2.11218 -0.00002 0.00000 -0.00021 -0.00013 -2.11231 D67 -2.11339 0.00124 0.00000 0.01688 0.01691 -2.09648 D68 -0.00024 0.00000 0.00000 0.00006 0.00006 -0.00019 D69 2.05776 0.00122 0.00000 0.01661 0.01672 2.07449 D70 2.11172 0.00002 0.00000 0.00038 0.00031 2.11203 D71 -2.05832 -0.00122 0.00000 -0.01644 -0.01655 -2.07487 D72 -0.00031 0.00000 0.00000 0.00012 0.00012 -0.00019 D73 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D74 3.12562 0.00082 0.00000 0.00511 0.00492 3.13053 D75 -3.12567 -0.00082 0.00000 -0.00509 -0.00489 -3.13056 D76 -0.00010 0.00000 0.00000 0.00007 0.00007 -0.00003 D77 2.33039 0.00478 0.00000 0.04389 0.04433 2.37472 D78 -1.75066 -0.00345 0.00000 -0.02885 -0.02897 -1.77963 D79 0.32224 0.00048 0.00000 -0.00131 -0.00113 0.32111 D80 -2.33021 -0.00479 0.00000 -0.04401 -0.04444 -2.37465 D81 1.75081 0.00344 0.00000 0.02878 0.02891 1.77972 D82 -0.32212 -0.00048 0.00000 0.00125 0.00107 -0.32106 Item Value Threshold Converged? Maximum Force 0.013075 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.132329 0.001800 NO RMS Displacement 0.023780 0.001200 NO Predicted change in Energy=-4.216422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431753 -0.774704 -0.821538 2 6 0 -0.793783 -1.291969 -0.025730 3 6 0 -0.793885 1.291897 -0.025635 4 6 0 0.431662 0.774776 -0.821494 5 1 0 0.413700 -1.189557 -1.833110 6 1 0 0.413530 1.189690 -1.833041 7 6 0 -0.697543 -0.776771 1.434356 8 1 0 -1.545421 -1.171129 2.003838 9 1 0 0.207682 -1.180654 1.900386 10 6 0 -0.697681 0.776612 1.434428 11 1 0 -1.545749 1.170740 2.003796 12 1 0 0.207374 1.180637 1.900668 13 1 0 -0.819831 2.384849 -0.051496 14 1 0 -0.819691 -2.384923 -0.051628 15 6 0 -2.021943 0.668230 -0.665648 16 1 0 -2.818964 1.286785 -1.069853 17 6 0 -2.021892 -0.668355 -0.665700 18 1 0 -2.818878 -1.286943 -1.069925 19 6 0 2.312167 0.000129 0.310713 20 1 0 3.369331 0.000176 0.031929 21 1 0 2.189032 0.000113 1.401034 22 8 0 1.695996 1.151238 -0.250326 23 8 0 1.696076 -1.151062 -0.250292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550101 0.000000 3 C 2.531105 2.583866 0.000000 4 C 1.549481 2.531085 1.550087 0.000000 5 H 1.093483 2.176035 3.298915 2.209592 0.000000 6 H 2.209596 3.298880 2.176008 1.093485 2.379247 7 C 2.522771 1.551303 2.533819 2.961631 3.475858 8 H 3.471185 2.167650 3.278729 3.959533 4.308209 9 H 2.761137 2.173763 3.290319 3.358944 3.739187 10 C 2.961687 2.533836 1.551308 2.522816 3.972127 11 H 3.959518 3.278622 2.167618 3.471196 4.912463 12 H 3.359184 3.290457 2.173832 2.761375 4.427357 13 H 3.484567 3.677001 1.093566 2.179786 4.179967 14 H 2.179835 1.093568 3.677002 3.484577 2.474638 15 C 2.850787 2.400053 1.518783 2.460857 3.278215 16 H 3.857274 3.441151 2.278455 3.300061 4.143060 17 C 2.460888 1.518785 2.400056 2.850759 2.750747 18 H 3.300105 2.278460 3.441155 3.857255 3.322875 19 C 2.327727 3.380774 3.380732 2.327717 3.100887 20 H 3.155663 4.359413 4.359384 3.155667 3.691827 21 H 2.937380 3.549975 3.549914 2.937360 3.876443 22 O 2.373573 3.495527 2.503953 1.437532 3.103033 23 O 1.437525 2.503933 3.495486 2.373576 2.037469 6 7 8 9 10 6 H 0.000000 7 C 3.972069 0.000000 8 H 4.912493 1.094863 0.000000 9 H 4.427119 1.095326 1.756178 0.000000 10 C 3.475884 1.553383 2.199224 2.206284 0.000000 11 H 4.308184 2.199207 2.341869 2.935007 1.094868 12 H 3.739407 2.206302 2.934917 2.361291 1.095327 13 H 2.474568 3.495504 4.170835 4.192665 2.193015 14 H 4.179967 2.192994 2.494979 2.513189 3.495505 15 C 2.750682 2.872643 3.276656 3.869642 2.485103 16 H 3.322785 3.876822 4.136524 4.906237 3.321376 17 C 3.278154 2.485133 2.757941 3.437768 2.872629 18 H 4.143009 3.321409 3.329133 4.241947 3.876792 19 C 3.100895 3.305223 4.372585 2.889666 3.305275 20 H 3.691857 4.371489 5.423575 3.857658 4.371549 21 H 3.876434 2.989478 3.959965 2.359939 2.989512 22 O 2.037445 3.504911 4.580549 3.504050 2.951005 23 O 3.103084 2.950855 3.948266 2.615648 3.504893 11 12 13 14 15 11 H 0.000000 12 H 1.756181 0.000000 13 H 2.495043 2.513209 0.000000 14 H 4.170692 4.192797 4.769772 0.000000 15 C 2.757754 3.437789 2.183813 3.338289 0.000000 16 H 3.328942 4.241931 2.497865 4.302942 1.086846 17 C 3.276460 3.869708 3.338301 2.183799 1.336585 18 H 4.136281 4.906279 4.302958 2.497846 2.149709 19 C 4.372685 2.889933 3.953162 3.953264 4.492676 20 H 5.423697 3.857933 4.821068 4.821160 5.477111 21 H 3.960086 2.360136 4.104883 4.105002 4.738129 22 O 3.948462 2.616034 2.809041 4.344261 3.772116 23 O 4.580513 3.504238 4.344188 2.809086 4.160049 16 17 18 19 20 16 H 0.000000 17 C 2.149706 0.000000 18 H 2.573728 1.086847 0.000000 19 C 5.467170 4.492696 5.467205 0.000000 20 H 6.415939 5.477126 6.415972 1.093306 0.000000 21 H 5.730692 4.738156 5.730735 1.097253 1.807638 22 O 4.590737 4.160066 5.196207 1.421085 2.050527 23 O 5.196187 3.772115 4.590759 1.421103 2.050556 21 22 23 21 H 0.000000 22 O 2.072478 0.000000 23 O 2.072460 2.302300 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 -0.426084 0.774728 -0.824589 2 6 0 0.799478 1.291934 -0.028781 3 6 0 0.799455 -1.291932 -0.028686 4 6 0 -0.426068 -0.774752 -0.824544 5 1 0 -0.408011 1.189580 -1.836161 6 1 0 -0.407956 -1.189667 -1.836091 7 6 0 0.703213 0.776740 1.431305 8 1 0 1.551110 1.171057 2.000787 9 1 0 -0.201993 1.180667 1.897336 10 6 0 0.703275 -0.776643 1.431377 11 1 0 1.551324 -1.170812 2.000745 12 1 0 -0.201799 -1.180624 1.897617 13 1 0 0.825347 -2.384886 -0.054547 14 1 0 0.825439 2.384886 -0.054679 15 6 0 2.027542 -0.668325 -0.668699 16 1 0 2.824534 -1.286918 -1.072903 17 6 0 2.027556 0.668260 -0.668750 18 1 0 2.824573 1.286810 -1.072975 19 6 0 -2.306535 -0.000014 0.307662 20 1 0 -3.363699 -0.000010 0.028878 21 1 0 -2.183400 -0.000004 1.397984 22 8 0 -1.690420 -1.151153 -0.253377 23 8 0 -1.690388 1.151147 -0.253343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131858 1.1750209 1.0761285 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 675.8663099129 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoproduct_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000159 0.000020 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=164757868. 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) = -500.584501657 A.U. after 11 cycles NFock= 11 Conv=0.75D-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 0.004584529 -0.002774325 0.001418140 2 6 -0.000856681 -0.000371369 -0.001046747 3 6 -0.000853048 0.000371560 -0.001044768 4 6 0.004595211 0.002775540 0.001411498 5 1 -0.000655325 0.000467894 -0.000633331 6 1 -0.000656866 -0.000469754 -0.000632873 7 6 -0.000471365 -0.000842247 0.001474481 8 1 -0.000099363 0.000523748 0.000123680 9 1 0.000176785 0.000441819 -0.000579135 10 6 -0.000481915 0.000841305 0.001472170 11 1 -0.000095437 -0.000523334 0.000124363 12 1 0.000179060 -0.000442638 -0.000583766 13 1 0.000145401 0.000326820 0.000211755 14 1 0.000150104 -0.000326095 0.000209256 15 6 0.002342293 0.003885631 0.000507350 16 1 -0.000593362 -0.000880793 -0.000150968 17 6 0.002344652 -0.003884195 0.000511536 18 1 -0.000592045 0.000881551 -0.000151845 19 6 -0.008432104 -0.000004886 -0.007958179 20 1 0.002143824 -0.000001164 0.001961811 21 1 0.001890975 0.000001997 0.002508295 22 8 -0.002385625 -0.005036397 0.000425467 23 8 -0.002379699 0.005039330 0.000421810 ------------------------------------------------------------------- Cartesian Forces: Max 0.008432104 RMS 0.002203618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005104994 RMS 0.000931105 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6768D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01261 0.01607 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04917 Eigenvalues --- 0.05176 0.05198 0.05459 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08426 0.08833 0.09159 0.10047 0.10241 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16327 0.19021 0.20794 0.23703 0.24195 Eigenvalues --- 0.25246 0.25775 0.27148 0.27758 0.27798 Eigenvalues --- 0.29964 0.32055 0.32908 0.32925 0.32941 Eigenvalues --- 0.33111 0.33161 0.33253 0.33290 0.33753 Eigenvalues --- 0.34365 0.35004 0.36135 0.36217 0.36267 Eigenvalues --- 0.39359 0.39463 0.51663 RFO step: Lambda=-5.91367042D-04 EMin= 3.65459859D-03 Quartic linear search produced a step of 0.10667. Iteration 1 RMS(Cart)= 0.00883188 RMS(Int)= 0.00008974 Iteration 2 RMS(Cart)= 0.00007361 RMS(Int)= 0.00004042 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92927 -0.00011 -0.00072 0.00004 -0.00067 2.92860 R2 2.92809 0.00058 -0.00163 0.00643 0.00479 2.93289 R3 2.06638 0.00042 -0.00269 0.00221 -0.00048 2.06591 R4 2.71653 -0.00510 -0.00126 -0.01357 -0.01484 2.70169 R5 2.93154 0.00116 0.00012 0.00436 0.00447 2.93601 R6 2.06654 0.00032 -0.00273 0.00188 -0.00085 2.06569 R7 2.87009 -0.00171 0.00022 -0.00629 -0.00607 2.86402 R8 2.92924 -0.00011 -0.00072 0.00005 -0.00065 2.92859 R9 2.93155 0.00115 0.00012 0.00436 0.00446 2.93601 R10 2.06654 0.00032 -0.00273 0.00188 -0.00085 2.06569 R11 2.87008 -0.00171 0.00022 -0.00628 -0.00606 2.86402 R12 2.06639 0.00042 -0.00268 0.00220 -0.00048 2.06591 R13 2.71654 -0.00510 -0.00126 -0.01358 -0.01485 2.70169 R14 2.06899 -0.00005 -0.00175 0.00036 -0.00139 2.06760 R15 2.06987 -0.00026 -0.00191 -0.00031 -0.00221 2.06765 R16 2.93547 0.00055 0.00185 0.00090 0.00271 2.93818 R17 2.06900 -0.00005 -0.00176 0.00036 -0.00140 2.06760 R18 2.06987 -0.00026 -0.00190 -0.00031 -0.00221 2.06766 R19 2.05384 -0.00001 0.00175 -0.00055 0.00120 2.05504 R20 2.52578 0.00265 -0.00110 0.00543 0.00433 2.53010 R21 2.05384 -0.00001 0.00175 -0.00055 0.00120 2.05504 R22 2.06605 0.00157 -0.00121 0.00551 0.00430 2.07035 R23 2.07351 0.00228 -0.00039 0.00758 0.00718 2.08069 R24 2.68546 -0.00402 -0.00352 -0.01163 -0.01511 2.67035 R25 2.68550 -0.00402 -0.00352 -0.01164 -0.01513 2.67037 A1 1.91095 0.00026 -0.00038 0.00171 0.00132 1.91227 A2 1.91270 0.00002 -0.00410 0.00249 -0.00178 1.91092 A3 1.98666 -0.00027 0.00383 -0.00706 -0.00324 1.98342 A4 1.95996 -0.00020 -0.00338 -0.00303 -0.00651 1.95344 A5 1.83573 -0.00052 -0.00008 -0.00251 -0.00263 1.83311 A6 1.85752 0.00068 0.00459 0.00809 0.01276 1.87028 A7 1.90004 0.00008 -0.00080 0.00016 -0.00064 1.89940 A8 1.91780 0.00023 -0.00108 0.00235 0.00127 1.91907 A9 1.86080 -0.00065 0.00163 -0.00661 -0.00498 1.85582 A10 1.93444 -0.00006 0.00033 -0.00008 0.00022 1.93466 A11 1.88640 0.00004 0.00136 -0.00070 0.00066 1.88707 A12 1.96193 0.00033 -0.00135 0.00452 0.00318 1.96511 A13 1.90010 0.00008 -0.00080 0.00013 -0.00066 1.89944 A14 1.91775 0.00023 -0.00108 0.00239 0.00131 1.91906 A15 1.86078 -0.00065 0.00163 -0.00660 -0.00498 1.85581 A16 1.93446 -0.00006 0.00032 -0.00010 0.00020 1.93466 A17 1.88637 0.00004 0.00136 -0.00068 0.00068 1.88705 A18 1.96195 0.00033 -0.00135 0.00450 0.00316 1.96511 A19 1.91099 0.00026 -0.00038 0.00169 0.00129 1.91228 A20 1.95996 -0.00020 -0.00337 -0.00303 -0.00651 1.95345 A21 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83310 A22 1.91268 0.00002 -0.00410 0.00250 -0.00177 1.91091 A23 1.98669 -0.00027 0.00381 -0.00707 -0.00326 1.98343 A24 1.85748 0.00068 0.00459 0.00812 0.01280 1.87027 A25 1.89852 0.00036 -0.00140 0.00609 0.00469 1.90321 A26 1.90632 -0.00026 -0.00007 -0.00458 -0.00464 1.90168 A27 1.90937 0.00011 -0.00111 0.00217 0.00105 1.91042 A28 1.86073 0.00028 0.00019 0.00472 0.00490 1.86563 A29 1.93917 -0.00030 0.00106 -0.00284 -0.00180 1.93737 A30 1.94850 -0.00018 0.00132 -0.00531 -0.00402 1.94448 A31 1.90935 0.00012 -0.00111 0.00219 0.00107 1.91042 A32 1.89847 0.00036 -0.00141 0.00611 0.00471 1.90318 A33 1.90641 -0.00026 -0.00007 -0.00463 -0.00470 1.90171 A34 1.93914 -0.00030 0.00106 -0.00282 -0.00177 1.93737 A35 1.94852 -0.00018 0.00132 -0.00534 -0.00404 1.94448 A36 1.86073 0.00028 0.00019 0.00472 0.00490 1.86563 A37 2.11294 0.00102 0.00352 0.00496 0.00847 2.12141 A38 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A39 2.17626 -0.00116 -0.00288 -0.00799 -0.01088 2.16538 A40 1.99393 0.00014 -0.00063 0.00298 0.00234 1.99627 A41 2.11294 0.00102 0.00352 0.00495 0.00847 2.12141 A42 2.17626 -0.00116 -0.00288 -0.00800 -0.01088 2.16538 A43 1.94109 -0.00226 -0.00806 -0.02231 -0.03035 1.91074 A44 1.89500 0.00030 0.00229 0.00483 0.00699 1.90198 A45 1.89502 0.00030 0.00229 0.00482 0.00696 1.90198 A46 1.92160 0.00034 0.00103 0.00505 0.00603 1.92763 A47 1.92156 0.00034 0.00104 0.00508 0.00606 1.92762 A48 1.88846 0.00107 0.00190 0.00318 0.00500 1.89346 A49 1.90295 -0.00003 -0.00082 -0.00119 -0.00198 1.90097 A50 1.90296 -0.00003 -0.00082 -0.00120 -0.00198 1.90097 D1 -1.05498 0.00034 -0.00208 0.00375 0.00168 -1.05331 D2 3.10674 0.00023 -0.00129 0.00229 0.00102 3.10776 D3 0.97618 0.00009 -0.00004 -0.00049 -0.00050 0.97568 D4 3.07127 0.00040 0.00542 0.00476 0.01011 3.08138 D5 0.94980 0.00028 0.00622 0.00330 0.00946 0.95925 D6 -1.18076 0.00014 0.00747 0.00052 0.00794 -1.17282 D7 0.99374 -0.00031 -0.00008 -0.00268 -0.00276 0.99098 D8 -1.12772 -0.00042 0.00072 -0.00414 -0.00342 -1.13114 D9 3.02490 -0.00056 0.00197 -0.00692 -0.00494 3.01997 D10 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 D11 -2.12882 -0.00008 0.00808 -0.00233 0.00571 -2.12311 D12 2.14138 -0.00049 0.00430 -0.00902 -0.00474 2.13663 D13 2.12888 0.00008 -0.00807 0.00233 -0.00570 2.12318 D14 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D15 -2.01296 -0.00041 -0.00378 -0.00669 -0.01044 -2.02341 D16 -2.14126 0.00049 -0.00430 0.00898 0.00471 -2.13656 D17 2.01308 0.00041 0.00378 0.00666 0.01041 2.02349 D18 0.00008 0.00000 -0.00001 -0.00003 -0.00004 0.00004 D19 -1.89890 0.00016 -0.00192 0.01008 0.00813 -1.89078 D20 0.19287 -0.00002 -0.00032 0.00651 0.00619 0.19906 D21 2.27559 -0.00018 -0.00205 0.00567 0.00350 2.27909 D22 -3.10806 -0.00051 0.00135 -0.00185 -0.00050 -3.10855 D23 -1.08350 -0.00012 0.00075 0.00463 0.00538 -1.07812 D24 1.05402 -0.00043 0.00162 -0.00348 -0.00187 1.05215 D25 -0.99676 -0.00021 -0.00032 0.00111 0.00079 -0.99596 D26 1.02780 0.00018 -0.00092 0.00760 0.00667 1.03447 D27 -3.11787 -0.00014 -0.00004 -0.00052 -0.00058 -3.11844 D28 1.16044 0.00019 -0.00088 0.00623 0.00536 1.16580 D29 -3.09819 0.00058 -0.00148 0.01272 0.01124 -3.08695 D30 -0.96067 0.00027 -0.00060 0.00460 0.00399 -0.95668 D31 -1.02833 -0.00004 0.00029 -0.00068 -0.00043 -1.02875 D32 2.12388 0.00012 -0.00015 0.00555 0.00538 2.12926 D33 1.01192 -0.00027 0.00085 -0.00426 -0.00341 1.00850 D34 -2.11906 -0.00010 0.00040 0.00196 0.00239 -2.11666 D35 -3.13077 -0.00010 0.00134 -0.00191 -0.00059 -3.13136 D36 0.02144 0.00006 0.00089 0.00432 0.00522 0.02666 D37 1.05492 -0.00034 0.00208 -0.00374 -0.00167 1.05325 D38 -3.07132 -0.00040 -0.00543 -0.00475 -0.01011 -3.08143 D39 -0.99384 0.00031 0.00008 0.00272 0.00280 -0.99104 D40 -3.10676 -0.00023 0.00127 -0.00229 -0.00103 -3.10779 D41 -0.94981 -0.00028 -0.00623 -0.00331 -0.00947 -0.95929 D42 1.12766 0.00042 -0.00072 0.00417 0.00344 1.13110 D43 -0.97622 -0.00009 0.00002 0.00049 0.00049 -0.97573 D44 1.18073 -0.00014 -0.00748 -0.00053 -0.00795 1.17278 D45 -3.02498 0.00056 -0.00197 0.00695 0.00496 -3.02002 D46 -1.05387 0.00043 -0.00164 0.00340 0.00178 -1.05210 D47 3.10828 0.00051 -0.00136 0.00171 0.00035 3.10863 D48 1.08371 0.00012 -0.00076 -0.00476 -0.00552 1.07819 D49 3.11802 0.00013 0.00002 0.00042 0.00046 3.11848 D50 0.99699 0.00021 0.00030 -0.00127 -0.00097 0.99602 D51 -1.02758 -0.00018 0.00090 -0.00775 -0.00684 -1.03442 D52 0.96080 -0.00027 0.00059 -0.00467 -0.00408 0.95673 D53 -1.16022 -0.00019 0.00086 -0.00636 -0.00551 -1.16573 D54 3.09839 -0.00058 0.00146 -0.01284 -0.01138 3.08701 D55 -2.12385 -0.00012 0.00016 -0.00557 -0.00540 -2.12925 D56 1.02833 0.00004 -0.00028 0.00067 0.00043 1.02876 D57 2.11905 0.00010 -0.00040 -0.00197 -0.00240 2.11665 D58 -1.01196 0.00027 -0.00084 0.00428 0.00343 -1.00853 D59 -0.02146 -0.00006 -0.00089 -0.00430 -0.00519 -0.02666 D60 3.13071 0.00010 -0.00132 0.00194 0.00064 3.13135 D61 -0.19301 0.00002 0.00034 -0.00646 -0.00612 -0.19913 D62 1.89882 -0.00016 0.00192 -0.01006 -0.00811 1.89071 D63 -2.27571 0.00018 0.00205 -0.00563 -0.00346 -2.27917 D64 -0.00009 0.00000 0.00001 0.00005 0.00005 -0.00003 D65 2.09620 0.00033 -0.00179 0.00730 0.00550 2.10170 D66 -2.11231 0.00036 -0.00001 0.00785 0.00784 -2.10447 D67 -2.09648 -0.00033 0.00180 -0.00714 -0.00532 -2.10180 D68 -0.00019 0.00000 0.00001 0.00011 0.00012 -0.00007 D69 2.07449 0.00004 0.00178 0.00067 0.00246 2.07695 D70 2.11203 -0.00036 0.00003 -0.00769 -0.00766 2.10437 D71 -2.07487 -0.00003 -0.00177 -0.00044 -0.00222 -2.07709 D72 -0.00019 0.00000 0.00001 0.00012 0.00013 -0.00007 D73 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 D74 3.13053 -0.00016 0.00052 -0.00638 -0.00583 3.12470 D75 -3.13056 0.00016 -0.00052 0.00642 0.00587 -3.12470 D76 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00000 D77 2.37472 0.00137 0.00473 0.02211 0.02693 2.40166 D78 -1.77963 -0.00102 -0.00309 0.00082 -0.00231 -1.78194 D79 0.32111 0.00025 -0.00012 0.01199 0.01191 0.33303 D80 -2.37465 -0.00137 -0.00474 -0.02214 -0.02698 -2.40163 D81 1.77972 0.00102 0.00308 -0.00086 0.00226 1.78198 D82 -0.32106 -0.00025 0.00011 -0.01201 -0.01194 -0.33300 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.058857 0.001800 NO RMS Displacement 0.008846 0.001200 NO Predicted change in Energy=-3.409339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432052 -0.775964 -0.825108 2 6 0 -0.790742 -1.295027 -0.026942 3 6 0 -0.790853 1.294949 -0.026852 4 6 0 0.431964 0.776053 -0.825075 5 1 0 0.405765 -1.184132 -1.838942 6 1 0 0.405593 1.184270 -1.838888 7 6 0 -0.691865 -0.777493 1.434656 8 1 0 -1.535709 -1.169722 2.010159 9 1 0 0.218172 -1.176876 1.892367 10 6 0 -0.691961 0.777324 1.434712 11 1 0 -1.535891 1.169405 2.010182 12 1 0 0.217999 1.176784 1.892513 13 1 0 -0.816269 2.387489 -0.051742 14 1 0 -0.816064 -2.387566 -0.051906 15 6 0 -2.014049 0.669365 -0.666700 16 1 0 -2.819259 1.278514 -1.070671 17 6 0 -2.013988 -0.669509 -0.666750 18 1 0 -2.819142 -1.278699 -1.070765 19 6 0 2.291684 0.000135 0.310772 20 1 0 3.358896 0.000180 0.063074 21 1 0 2.168747 0.000122 1.404941 22 8 0 1.688930 1.146839 -0.253653 23 8 0 1.689032 -1.146636 -0.253650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549749 0.000000 3 C 2.534046 2.589977 0.000000 4 C 1.552017 2.534049 1.549741 0.000000 5 H 1.093230 2.174229 3.295666 2.207021 0.000000 6 H 2.207026 3.295645 2.174214 1.093230 2.368402 7 C 2.523831 1.553669 2.537877 2.963593 3.476578 8 H 3.473595 2.172661 3.283112 3.961859 4.311044 9 H 2.755203 2.171546 3.288077 3.353226 3.736028 10 C 2.963594 2.537879 1.553668 2.523855 3.971035 11 H 3.961834 3.283070 2.172637 3.473596 4.911713 12 H 3.353283 3.288118 2.171568 2.755295 4.419609 13 H 3.487669 3.682688 1.093119 2.180104 4.176593 14 H 2.180114 1.093117 3.682687 3.487671 2.476815 15 C 2.845607 2.400960 1.515576 2.453456 3.265747 16 H 3.853856 3.439094 2.281285 3.298976 4.129848 17 C 2.453471 1.515572 2.400963 2.845593 2.737531 18 H 3.298993 2.281281 3.439096 3.853838 3.316484 19 C 2.313177 3.360483 3.360442 2.313170 3.095231 20 H 3.155580 4.348007 4.347981 3.155585 3.706919 21 H 2.931133 3.533593 3.533531 2.931119 3.877286 22 O 2.367166 3.487533 2.494534 1.429674 3.097270 23 O 1.429672 2.494533 3.487493 2.367167 2.039934 6 7 8 9 10 6 H 0.000000 7 C 3.971022 0.000000 8 H 4.911729 1.094129 0.000000 9 H 4.419547 1.094154 1.757847 0.000000 10 C 3.476591 1.554817 2.198644 2.203789 0.000000 11 H 4.311024 2.198641 2.339127 2.931834 1.094127 12 H 3.736121 2.203789 2.931795 2.353660 1.094156 13 H 2.476807 3.498852 4.174060 4.189788 2.194909 14 H 4.176572 2.194910 2.500629 2.513088 3.498852 15 C 2.737484 2.873546 3.282777 3.865261 2.485056 16 H 3.316430 3.876807 4.139187 4.902501 3.324685 17 C 3.265696 2.485071 2.764924 3.433517 2.873538 18 H 4.129788 3.324703 3.339336 4.244502 3.876796 19 C 3.095247 3.281675 4.348036 2.861162 3.281677 20 H 3.706957 4.346801 5.396014 3.820460 4.346813 21 H 3.877286 2.964569 3.931643 2.329732 2.964554 22 O 2.039933 3.495945 4.570514 3.488292 2.942067 23 O 3.097308 2.941992 3.940091 2.601871 3.495900 11 12 13 14 15 11 H 0.000000 12 H 1.757849 0.000000 13 H 2.500623 2.513094 0.000000 14 H 4.174015 4.189826 4.775055 0.000000 15 C 2.764846 3.433524 2.182843 3.340355 0.000000 16 H 3.339251 4.244496 2.505996 4.300095 1.087482 17 C 3.282704 3.865280 3.340359 2.182837 1.338874 18 H 4.139104 4.902514 4.300099 2.505989 2.146252 19 C 4.348048 2.861220 3.935765 3.935829 4.465721 20 H 5.396042 3.820534 4.810866 4.810909 5.463417 21 H 3.931652 2.329738 4.090448 4.090545 4.715440 22 O 3.940170 2.602031 2.802856 4.336786 3.756414 23 O 4.570461 3.488300 4.336743 2.802876 4.145031 16 17 18 19 20 16 H 0.000000 17 C 2.146254 0.000000 18 H 2.557213 1.087481 0.000000 19 C 5.446502 4.465735 5.446523 0.000000 20 H 6.410080 5.463425 6.410093 1.095580 0.000000 21 H 5.713419 4.715463 5.713453 1.101054 1.793617 22 O 4.583517 4.145042 5.183978 1.413088 2.050349 23 O 5.183972 3.756416 4.583531 1.413098 2.050353 21 22 23 21 H 0.000000 22 O 2.072708 0.000000 23 O 2.072705 2.293475 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 -0.425769 0.775989 -0.827432 2 6 0 0.796094 1.294987 -0.027798 3 6 0 0.796057 -1.294990 -0.027694 4 6 0 -0.425770 -0.776028 -0.827391 5 1 0 -0.398238 1.184150 -1.841236 6 1 0 -0.398202 -1.184252 -1.841169 7 6 0 0.695429 0.777466 1.433683 8 1 0 1.538602 1.169649 2.010198 9 1 0 -0.215136 1.176902 1.890296 10 6 0 0.695436 -0.777352 1.433746 11 1 0 1.538651 -1.169477 2.010234 12 1 0 -0.215097 -1.176758 1.890455 13 1 0 0.821440 -2.387531 -0.052548 14 1 0 0.821508 2.387524 -0.052737 15 6 0 2.020057 -0.669479 -0.666074 16 1 0 2.825719 -1.278675 -1.069072 17 6 0 2.020073 0.669395 -0.666131 18 1 0 2.825747 1.278538 -1.069179 19 6 0 -2.286811 0.000002 0.306214 20 1 0 -3.353724 0.000016 0.057233 21 1 0 -2.165190 0.000013 1.400531 22 8 0 -1.683443 -1.146740 -0.257480 23 8 0 -1.683414 1.146736 -0.257488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115658 1.1829881 1.0837029 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1167588442 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoproduct_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000771 0.000003 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.584850723 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000808578 -0.001270719 0.000974792 2 6 -0.001112063 0.000595307 -0.000413873 3 6 -0.001115744 -0.000594204 -0.000414777 4 6 0.000811658 0.001270783 0.000975983 5 1 0.000130492 -0.000281798 -0.000621280 6 1 0.000131086 0.000281088 -0.000621065 7 6 -0.000141960 0.000262981 -0.000116232 8 1 -0.000314301 0.000007554 0.000057535 9 1 0.000335230 -0.000113335 0.000195678 10 6 -0.000139805 -0.000264270 -0.000117120 11 1 -0.000314668 -0.000007227 0.000059977 12 1 0.000334587 0.000113705 0.000194200 13 1 0.000149982 0.000599887 0.000170976 14 1 0.000150643 -0.000600742 0.000170940 15 6 -0.000023272 0.001067557 0.000235447 16 1 0.000187515 -0.000435526 0.000044468 17 6 -0.000022630 -0.001065741 0.000236492 18 1 0.000186626 0.000434941 0.000044194 19 6 0.000277974 -0.000003484 -0.000582321 20 1 0.000826882 0.000000375 0.000010385 21 1 -0.000039036 0.000000508 0.000827117 22 8 -0.000554731 -0.001255556 -0.000656025 23 8 -0.000553042 0.001257914 -0.000655492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270783 RMS 0.000561595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835012 RMS 0.000280598 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5456D-01 Trust test= 1.02D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01128 0.01278 0.01609 Eigenvalues --- 0.01831 0.01969 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04464 0.04929 0.04971 Eigenvalues --- 0.05200 0.05205 0.05543 0.06555 0.06885 Eigenvalues --- 0.07450 0.07645 0.07760 0.07799 0.08198 Eigenvalues --- 0.08449 0.08770 0.08869 0.10197 0.10269 Eigenvalues --- 0.11830 0.12031 0.12238 0.14974 0.15985 Eigenvalues --- 0.16309 0.19024 0.20779 0.23679 0.24190 Eigenvalues --- 0.25482 0.25784 0.27273 0.27764 0.27809 Eigenvalues --- 0.30075 0.32621 0.32908 0.32941 0.32942 Eigenvalues --- 0.33113 0.33161 0.33256 0.33290 0.33747 Eigenvalues --- 0.34290 0.35731 0.36098 0.36217 0.36759 Eigenvalues --- 0.38180 0.39339 0.51235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.61404556D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03094 -0.03094 Iteration 1 RMS(Cart)= 0.00473645 RMS(Int)= 0.00000743 Iteration 2 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92860 0.00082 -0.00002 0.00293 0.00291 2.93151 R2 2.93289 0.00082 0.00015 0.00306 0.00321 2.93609 R3 2.06591 0.00068 -0.00001 0.00187 0.00185 2.06776 R4 2.70169 -0.00042 -0.00046 -0.00190 -0.00236 2.69933 R5 2.93601 0.00016 0.00014 0.00071 0.00084 2.93685 R6 2.06569 0.00059 -0.00003 0.00158 0.00156 2.06725 R7 2.86402 -0.00029 -0.00019 -0.00110 -0.00129 2.86273 R8 2.92859 0.00082 -0.00002 0.00293 0.00291 2.93150 R9 2.93601 0.00016 0.00014 0.00071 0.00085 2.93685 R10 2.06569 0.00059 -0.00003 0.00158 0.00155 2.06725 R11 2.86402 -0.00029 -0.00019 -0.00110 -0.00129 2.86274 R12 2.06591 0.00068 -0.00001 0.00187 0.00185 2.06776 R13 2.70169 -0.00042 -0.00046 -0.00190 -0.00236 2.69933 R14 2.06760 0.00027 -0.00004 0.00062 0.00058 2.06818 R15 2.06765 0.00040 -0.00007 0.00099 0.00092 2.06857 R16 2.93818 -0.00005 0.00008 -0.00018 -0.00010 2.93808 R17 2.06760 0.00027 -0.00004 0.00063 0.00058 2.06818 R18 2.06766 0.00040 -0.00007 0.00098 0.00091 2.06857 R19 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R20 2.53010 0.00053 0.00013 0.00126 0.00139 2.53149 R21 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R22 2.07035 0.00080 0.00013 0.00254 0.00267 2.07302 R23 2.08069 0.00083 0.00022 0.00280 0.00302 2.08371 R24 2.67035 -0.00015 -0.00047 -0.00135 -0.00181 2.66854 R25 2.67037 -0.00015 -0.00047 -0.00136 -0.00182 2.66855 A1 1.91227 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A2 1.91092 -0.00011 -0.00006 -0.00091 -0.00096 1.90995 A3 1.98342 0.00070 -0.00010 0.00572 0.00562 1.98905 A4 1.95344 0.00017 -0.00020 -0.00113 -0.00134 1.95211 A5 1.83311 -0.00041 -0.00008 -0.00172 -0.00181 1.83130 A6 1.87028 -0.00019 0.00039 -0.00146 -0.00107 1.86921 A7 1.89940 0.00021 -0.00002 0.00135 0.00133 1.90073 A8 1.91907 -0.00010 0.00004 -0.00034 -0.00030 1.91877 A9 1.85582 0.00005 -0.00015 0.00014 -0.00002 1.85580 A10 1.93466 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A11 1.88707 -0.00025 0.00002 -0.00165 -0.00163 1.88544 A12 1.96511 0.00014 0.00010 0.00200 0.00210 1.96721 A13 1.89944 0.00021 -0.00002 0.00133 0.00131 1.90075 A14 1.91906 -0.00010 0.00004 -0.00033 -0.00029 1.91877 A15 1.85581 0.00005 -0.00015 0.00014 -0.00001 1.85580 A16 1.93466 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A17 1.88705 -0.00025 0.00002 -0.00164 -0.00162 1.88543 A18 1.96511 0.00014 0.00010 0.00200 0.00209 1.96720 A19 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A20 1.95345 0.00017 -0.00020 -0.00114 -0.00134 1.95211 A21 1.83310 -0.00041 -0.00008 -0.00172 -0.00181 1.83130 A22 1.91091 -0.00011 -0.00005 -0.00090 -0.00096 1.90995 A23 1.98343 0.00070 -0.00010 0.00572 0.00562 1.98905 A24 1.87027 -0.00019 0.00040 -0.00146 -0.00106 1.86921 A25 1.90321 -0.00006 0.00015 -0.00100 -0.00085 1.90236 A26 1.90168 0.00003 -0.00014 0.00083 0.00068 1.90236 A27 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A28 1.86563 0.00006 0.00015 0.00102 0.00117 1.86680 A29 1.93737 -0.00005 -0.00006 -0.00151 -0.00156 1.93580 A30 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A31 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A32 1.90318 -0.00006 0.00015 -0.00098 -0.00083 1.90235 A33 1.90171 0.00003 -0.00015 0.00081 0.00066 1.90237 A34 1.93737 -0.00005 -0.00005 -0.00151 -0.00156 1.93581 A35 1.94448 -0.00007 -0.00013 0.00031 0.00019 1.94467 A36 1.86563 0.00006 0.00015 0.00102 0.00117 1.86680 A37 2.12141 0.00024 0.00026 0.00222 0.00248 2.12389 A38 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A39 2.16538 -0.00029 -0.00034 -0.00257 -0.00291 2.16248 A40 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A41 2.12141 0.00024 0.00026 0.00222 0.00248 2.12389 A42 2.16538 -0.00029 -0.00034 -0.00257 -0.00291 2.16248 A43 1.91074 -0.00014 -0.00094 -0.00273 -0.00367 1.90708 A44 1.90198 0.00033 0.00022 0.00256 0.00278 1.90476 A45 1.90198 0.00033 0.00022 0.00257 0.00278 1.90476 A46 1.92763 0.00015 0.00019 0.00035 0.00054 1.92817 A47 1.92762 0.00015 0.00019 0.00036 0.00055 1.92816 A48 1.89346 -0.00081 0.00015 -0.00303 -0.00287 1.89058 A49 1.90097 0.00083 -0.00006 0.00365 0.00359 1.90457 A50 1.90097 0.00084 -0.00006 0.00365 0.00359 1.90457 D1 -1.05331 0.00015 0.00005 0.00096 0.00102 -1.05229 D2 3.10776 0.00013 0.00003 0.00209 0.00212 3.10987 D3 0.97568 -0.00001 -0.00002 -0.00022 -0.00024 0.97544 D4 3.08138 0.00011 0.00031 0.00330 0.00361 3.08499 D5 0.95925 0.00010 0.00029 0.00442 0.00471 0.96397 D6 -1.17282 -0.00005 0.00025 0.00211 0.00236 -1.17047 D7 0.99098 -0.00002 -0.00009 0.00203 0.00195 0.99293 D8 -1.13114 -0.00004 -0.00011 0.00315 0.00305 -1.12810 D9 3.01997 -0.00018 -0.00015 0.00084 0.00069 3.02066 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 -2.12311 0.00013 0.00018 0.00223 0.00240 -2.12070 D12 2.13663 0.00051 -0.00015 0.00551 0.00536 2.14200 D13 2.12318 -0.00013 -0.00018 -0.00227 -0.00245 2.12073 D14 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D15 -2.02341 0.00038 -0.00032 0.00326 0.00294 -2.02047 D16 -2.13656 -0.00051 0.00015 -0.00556 -0.00541 -2.14197 D17 2.02349 -0.00038 0.00032 -0.00331 -0.00299 2.02050 D18 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D19 -1.89078 0.00006 0.00025 -0.00243 -0.00218 -1.89296 D20 0.19906 0.00000 0.00019 -0.00097 -0.00078 0.19827 D21 2.27909 -0.00010 0.00011 -0.00385 -0.00374 2.27535 D22 -3.10855 -0.00005 -0.00002 -0.00269 -0.00271 -3.11126 D23 -1.07812 0.00001 0.00017 -0.00157 -0.00140 -1.07952 D24 1.05215 0.00000 -0.00006 -0.00043 -0.00049 1.05166 D25 -0.99596 -0.00006 0.00002 -0.00313 -0.00311 -0.99907 D26 1.03447 -0.00001 0.00021 -0.00201 -0.00180 1.03267 D27 -3.11844 -0.00002 -0.00002 -0.00087 -0.00089 -3.11933 D28 1.16580 -0.00009 0.00017 -0.00268 -0.00251 1.16329 D29 -3.08695 -0.00003 0.00035 -0.00155 -0.00121 -3.08815 D30 -0.95668 -0.00004 0.00012 -0.00042 -0.00030 -0.95697 D31 -1.02875 -0.00011 -0.00001 -0.00030 -0.00031 -1.02907 D32 2.12926 -0.00008 0.00017 -0.00152 -0.00136 2.12791 D33 1.00850 0.00003 -0.00011 0.00052 0.00042 1.00892 D34 -2.11666 0.00006 0.00007 -0.00070 -0.00062 -2.11729 D35 -3.13136 -0.00010 -0.00002 -0.00115 -0.00116 -3.13253 D36 0.02666 -0.00008 0.00016 -0.00237 -0.00221 0.02445 D37 1.05325 -0.00015 -0.00005 -0.00093 -0.00098 1.05227 D38 -3.08143 -0.00011 -0.00031 -0.00327 -0.00358 -3.08501 D39 -0.99104 0.00002 0.00009 -0.00199 -0.00191 -0.99295 D40 -3.10779 -0.00013 -0.00003 -0.00206 -0.00209 -3.10989 D41 -0.95929 -0.00010 -0.00029 -0.00440 -0.00469 -0.96398 D42 1.13110 0.00004 0.00011 -0.00313 -0.00302 1.12808 D43 -0.97573 0.00001 0.00002 0.00025 0.00027 -0.97546 D44 1.17278 0.00005 -0.00025 -0.00209 -0.00233 1.17045 D45 -3.02002 0.00018 0.00015 -0.00081 -0.00066 -3.02068 D46 -1.05210 0.00000 0.00005 0.00039 0.00045 -1.05165 D47 3.10863 0.00005 0.00001 0.00263 0.00264 3.11128 D48 1.07819 -0.00001 -0.00017 0.00151 0.00134 1.07953 D49 3.11848 0.00002 0.00001 0.00084 0.00086 3.11934 D50 0.99602 0.00006 -0.00003 0.00308 0.00305 0.99908 D51 -1.03442 0.00001 -0.00021 0.00196 0.00175 -1.03267 D52 0.95673 0.00004 -0.00013 0.00038 0.00026 0.95699 D53 -1.16573 0.00009 -0.00017 0.00263 0.00245 -1.16327 D54 3.08701 0.00003 -0.00035 0.00151 0.00115 3.08817 D55 -2.12925 0.00008 -0.00017 0.00152 0.00135 -2.12790 D56 1.02876 0.00011 0.00001 0.00031 0.00032 1.02908 D57 2.11665 -0.00006 -0.00007 0.00071 0.00063 2.11728 D58 -1.00853 -0.00003 0.00011 -0.00050 -0.00040 -1.00892 D59 -0.02666 0.00008 -0.00016 0.00237 0.00221 -0.02445 D60 3.13135 0.00010 0.00002 0.00116 0.00118 3.13253 D61 -0.19913 0.00000 -0.00019 0.00101 0.00082 -0.19830 D62 1.89071 -0.00006 -0.00025 0.00247 0.00222 1.89293 D63 -2.27917 0.00010 -0.00011 0.00389 0.00378 -2.27539 D64 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D65 2.10170 -0.00005 0.00017 -0.00192 -0.00175 2.09995 D66 -2.10447 -0.00005 0.00024 -0.00143 -0.00119 -2.10565 D67 -2.10180 0.00005 -0.00016 0.00199 0.00182 -2.09998 D68 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D69 2.07695 0.00000 0.00008 0.00054 0.00061 2.07756 D70 2.10437 0.00005 -0.00024 0.00150 0.00126 2.10563 D71 -2.07709 0.00000 -0.00007 -0.00044 -0.00051 -2.07760 D72 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D73 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D74 3.12470 -0.00002 -0.00018 0.00130 0.00112 3.12582 D75 -3.12470 0.00002 0.00018 -0.00131 -0.00112 -3.12582 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 2.40166 -0.00004 0.00083 0.00052 0.00135 2.40301 D78 -1.78194 0.00009 -0.00007 -0.00100 -0.00108 -1.78302 D79 0.33303 -0.00015 0.00037 -0.00228 -0.00191 0.33112 D80 -2.40163 0.00004 -0.00083 -0.00053 -0.00137 -2.40300 D81 1.78198 -0.00009 0.00007 0.00098 0.00105 1.78303 D82 -0.33300 0.00015 -0.00037 0.00226 0.00189 -0.33111 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.027083 0.001800 NO RMS Displacement 0.004734 0.001200 NO Predicted change in Energy=-3.081184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433467 -0.776805 -0.822883 2 6 0 -0.791735 -1.295719 -0.025327 3 6 0 -0.791863 1.295644 -0.025243 4 6 0 0.433383 0.776909 -0.822840 5 1 0 0.405947 -1.183974 -1.838143 6 1 0 0.405802 1.184135 -1.838075 7 6 0 -0.696991 -0.777463 1.436764 8 1 0 -1.544244 -1.168194 2.008849 9 1 0 0.211506 -1.177221 1.898351 10 6 0 -0.697075 0.777301 1.436814 11 1 0 -1.544379 1.167905 2.008910 12 1 0 0.211372 1.177125 1.898443 13 1 0 -0.816230 2.389071 -0.048289 14 1 0 -0.815986 -2.389147 -0.048448 15 6 0 -2.013418 0.669725 -0.666285 16 1 0 -2.818872 1.275984 -1.072838 17 6 0 -2.013350 -0.669884 -0.666327 18 1 0 -2.818742 -1.276197 -1.072920 19 6 0 2.299446 0.000126 0.304357 20 1 0 3.367413 0.000182 0.053678 21 1 0 2.183079 0.000097 1.400854 22 8 0 1.692201 1.144873 -0.256815 23 8 0 1.692313 -1.144666 -0.256856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551286 0.000000 3 C 2.536279 2.591364 0.000000 4 C 1.553714 2.536282 1.551282 0.000000 5 H 1.094211 2.175599 3.296948 2.208315 0.000000 6 H 2.208317 3.296942 2.175591 1.094210 2.368109 7 C 2.526646 1.554116 2.538550 2.966417 3.479474 8 H 3.476095 2.172650 3.282393 3.963950 4.313101 9 H 2.759478 2.172803 3.289685 3.357489 3.741556 10 C 2.966412 2.538549 1.554115 2.526652 3.973487 11 H 3.963940 3.282383 2.172642 3.476093 4.912730 12 H 3.357496 3.289692 2.172808 2.759500 4.424333 13 H 3.490632 3.684944 1.093941 2.181864 4.178989 14 H 2.181864 1.093941 3.684943 3.490633 2.479631 15 C 2.846792 2.401314 1.514895 2.454146 3.265391 16 H 3.854106 3.438055 2.281798 3.299809 4.127534 17 C 2.454152 1.514892 2.401316 2.846790 2.736867 18 H 3.299814 2.281795 3.438057 3.854102 3.315522 19 C 2.314340 3.367982 3.367966 2.314337 3.094792 20 H 3.159130 4.357076 4.357067 3.159132 3.708301 21 H 2.934233 3.544383 3.544358 2.934227 3.879604 22 O 2.365943 3.489987 2.499386 1.428426 3.094927 23 O 1.428425 2.499383 3.489970 2.365944 2.038811 6 7 8 9 10 6 H 0.000000 7 C 3.973486 0.000000 8 H 4.912734 1.094436 0.000000 9 H 4.424323 1.094639 1.759246 0.000000 10 C 3.479475 1.554764 2.197697 2.204244 0.000000 11 H 4.313092 2.197698 2.336099 2.931718 1.094435 12 H 3.741579 2.204242 2.931705 2.354346 1.094640 13 H 2.479631 3.499506 4.173243 4.190953 2.194887 14 H 4.178980 2.194889 2.500711 2.512873 3.499505 15 C 2.736848 2.872308 3.279393 3.865082 2.483416 16 H 3.315501 3.875194 4.134668 4.901976 3.324012 17 C 3.265376 2.483419 2.761330 3.432922 2.872303 18 H 4.127515 3.324015 3.336662 4.245074 3.875189 19 C 3.094798 3.296304 4.363968 2.878621 3.296301 20 H 3.708316 4.363145 5.414071 3.840423 4.363146 21 H 3.879603 2.983402 3.953163 2.349613 2.983392 22 O 2.038809 3.503116 4.578000 3.497044 2.951631 23 O 3.094943 2.951603 3.950857 2.615104 3.503092 11 12 13 14 15 11 H 0.000000 12 H 1.759246 0.000000 13 H 2.500703 2.512876 0.000000 14 H 4.173236 4.190960 4.778218 0.000000 15 C 2.761313 3.432925 2.184337 3.342494 0.000000 16 H 3.336642 4.245074 2.509828 4.300478 1.087010 17 C 3.279374 3.865084 3.342495 2.184336 1.339609 18 H 4.134648 4.901976 4.300479 2.509827 2.144881 19 C 4.363966 2.878626 3.941935 3.941956 4.471164 20 H 5.414075 3.840436 4.818719 4.818729 5.469916 21 H 3.953157 2.349600 4.099155 4.099190 4.725680 22 O 3.950884 2.615154 2.807799 4.338631 3.758329 23 O 4.577975 3.497030 4.338616 2.807798 4.146334 16 17 18 19 20 16 H 0.000000 17 C 2.144882 0.000000 18 H 2.552182 1.087009 0.000000 19 C 5.451757 4.471169 5.451765 0.000000 20 H 6.416138 5.469919 6.416142 1.096993 0.000000 21 H 5.724207 4.725689 5.724220 1.102654 1.793747 22 O 4.586159 4.146342 5.184227 1.412128 2.052574 23 O 5.184222 3.758327 4.586161 1.412134 2.052577 21 22 23 21 H 0.000000 22 O 2.073485 0.000000 23 O 2.073485 2.289539 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 -0.429394 0.776846 -0.823610 2 6 0 0.797528 1.295680 -0.028651 3 6 0 0.797512 -1.295683 -0.028603 4 6 0 -0.429397 -0.776868 -0.823589 5 1 0 -0.404006 1.184028 -1.838921 6 1 0 -0.403995 -1.184081 -1.838886 7 6 0 0.705860 0.777408 1.433631 8 1 0 1.554348 1.168084 2.003921 9 1 0 -0.201631 1.177210 1.897152 10 6 0 0.705858 -0.777356 1.433658 11 1 0 1.554352 -1.168016 2.003948 12 1 0 -0.201629 -1.177135 1.897210 13 1 0 0.821768 -2.389111 -0.051717 14 1 0 0.821792 2.389107 -0.051808 15 6 0 2.017737 -0.669824 -0.672230 16 1 0 2.822292 -1.276122 -1.080500 17 6 0 2.017745 0.669785 -0.672253 18 1 0 2.822305 1.276060 -1.080546 19 6 0 -2.293018 0.000003 0.307579 20 1 0 -3.361515 0.000011 0.059169 21 1 0 -2.174323 0.000010 1.403826 22 8 0 -1.687030 -1.144769 -0.254898 23 8 0 -1.687014 1.144770 -0.254907 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116324 1.1797110 1.0812227 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7346110364 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoproduct_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000009 -0.001488 -0.000001 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.584876201 A.U. after 9 cycles NFock= 9 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 0.000174815 -0.000355239 0.000058227 2 6 -0.000164246 0.000128595 -0.000055658 3 6 -0.000166487 -0.000128328 -0.000056099 4 6 0.000175842 0.000354941 0.000058502 5 1 0.000001178 -0.000108702 -0.000043142 6 1 0.000001511 0.000108504 -0.000043539 7 6 0.000078556 0.000173717 -0.000139897 8 1 -0.000027590 -0.000071222 0.000015641 9 1 0.000133208 -0.000009179 0.000078812 10 6 0.000079779 -0.000173988 -0.000139558 11 1 -0.000027768 0.000071045 0.000016395 12 1 0.000132958 0.000009534 0.000078411 13 1 0.000027874 0.000068734 0.000037722 14 1 0.000027675 -0.000068920 0.000037934 15 6 0.000080929 -0.000001490 0.000008148 16 1 0.000060508 -0.000054238 0.000021788 17 6 0.000080555 0.000002215 0.000007340 18 1 0.000060149 0.000054051 0.000021763 19 6 0.000046918 -0.000001897 0.000588127 20 1 -0.000118674 0.000000133 -0.000263011 21 1 -0.000146109 0.000000156 0.000008877 22 8 -0.000256421 0.000255964 -0.000148551 23 8 -0.000255158 -0.000254388 -0.000148230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588127 RMS 0.000143101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329219 RMS 0.000088955 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.55D-05 DEPred=-3.08D-05 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 8.4853D-01 7.5651D-02 Trust test= 8.27D-01 RLast= 2.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01280 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04519 0.04927 0.04931 Eigenvalues --- 0.05187 0.05198 0.05722 0.06549 0.06890 Eigenvalues --- 0.07447 0.07644 0.07762 0.07814 0.08122 Eigenvalues --- 0.08173 0.08872 0.09499 0.10262 0.10298 Eigenvalues --- 0.11818 0.11996 0.12223 0.14569 0.15987 Eigenvalues --- 0.16330 0.19028 0.21030 0.24003 0.24202 Eigenvalues --- 0.25502 0.25787 0.27740 0.27811 0.28317 Eigenvalues --- 0.30272 0.32547 0.32908 0.32941 0.32947 Eigenvalues --- 0.33052 0.33150 0.33161 0.33290 0.33478 Eigenvalues --- 0.33887 0.35268 0.36090 0.36217 0.36236 Eigenvalues --- 0.38320 0.39342 0.51068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.80161620D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84609 0.16732 -0.01341 Iteration 1 RMS(Cart)= 0.00205722 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R2 2.93609 0.00033 -0.00043 0.00217 0.00174 2.93783 R3 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R4 2.69933 -0.00031 0.00016 -0.00078 -0.00062 2.69871 R5 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.86273 -0.00009 0.00012 -0.00054 -0.00042 2.86231 R8 2.93150 -0.00021 -0.00046 0.00020 -0.00025 2.93124 R9 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R10 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R11 2.86274 -0.00010 0.00012 -0.00054 -0.00042 2.86231 R12 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R13 2.69933 -0.00031 0.00016 -0.00078 -0.00062 2.69871 R14 2.06818 0.00005 -0.00011 0.00027 0.00017 2.06835 R15 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R16 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R17 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R18 2.06857 0.00015 -0.00017 0.00061 0.00043 2.06900 R19 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R20 2.53149 0.00002 -0.00016 -0.00001 -0.00016 2.53133 R21 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R22 2.07302 -0.00006 -0.00035 0.00034 -0.00002 2.07300 R23 2.08371 0.00002 -0.00037 0.00055 0.00018 2.08389 R24 2.66854 0.00023 0.00008 0.00034 0.00042 2.66896 R25 2.66855 0.00022 0.00008 0.00034 0.00042 2.66896 A1 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A2 1.90995 0.00006 0.00012 0.00025 0.00038 1.91033 A3 1.98905 -0.00018 -0.00091 -0.00030 -0.00121 1.98784 A4 1.95211 0.00000 0.00012 0.00084 0.00096 1.95306 A5 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83114 A6 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A7 1.90073 -0.00011 -0.00021 -0.00087 -0.00109 1.89965 A8 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A9 1.85580 0.00003 -0.00006 0.00048 0.00042 1.85622 A10 1.93323 0.00000 0.00022 -0.00060 -0.00038 1.93285 A11 1.88544 0.00005 0.00026 0.00040 0.00066 1.88610 A12 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A13 1.90075 -0.00011 -0.00021 -0.00088 -0.00109 1.89965 A14 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A15 1.85580 0.00003 -0.00007 0.00049 0.00042 1.85622 A16 1.93323 0.00000 0.00022 -0.00060 -0.00038 1.93285 A17 1.88543 0.00005 0.00026 0.00040 0.00066 1.88609 A18 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96768 A19 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A20 1.95211 0.00000 0.00012 0.00084 0.00096 1.95307 A21 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83114 A22 1.90995 0.00006 0.00012 0.00026 0.00038 1.91033 A23 1.98905 -0.00018 -0.00091 -0.00030 -0.00121 1.98784 A24 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A25 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A26 1.90236 0.00002 -0.00017 0.00038 0.00021 1.90258 A27 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A28 1.86680 0.00000 -0.00011 0.00008 -0.00004 1.86677 A29 1.93580 -0.00001 0.00022 0.00017 0.00038 1.93619 A30 1.94467 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A31 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A32 1.90235 -0.00004 0.00019 -0.00050 -0.00031 1.90204 A33 1.90237 0.00002 -0.00017 0.00037 0.00021 1.90258 A34 1.93581 -0.00001 0.00022 0.00016 0.00038 1.93619 A35 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A36 1.86680 0.00000 -0.00011 0.00008 -0.00004 1.86676 A37 2.12389 0.00000 -0.00027 0.00040 0.00013 2.12402 A38 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A39 2.16248 -0.00002 0.00030 -0.00055 -0.00025 2.16223 A40 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A41 2.12389 0.00000 -0.00027 0.00040 0.00013 2.12403 A42 2.16248 -0.00002 0.00030 -0.00055 -0.00025 2.16223 A43 1.90708 0.00022 0.00016 0.00149 0.00165 1.90872 A44 1.90476 -0.00016 -0.00033 -0.00085 -0.00118 1.90358 A45 1.90476 -0.00016 -0.00033 -0.00085 -0.00118 1.90358 A46 1.92817 -0.00003 0.00000 0.00035 0.00035 1.92852 A47 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A48 1.89058 0.00017 0.00051 -0.00056 -0.00005 1.89054 A49 1.90457 -0.00019 -0.00058 0.00032 -0.00026 1.90430 A50 1.90457 -0.00019 -0.00058 0.00032 -0.00026 1.90430 D1 -1.05229 -0.00005 -0.00013 -0.00057 -0.00070 -1.05299 D2 3.10987 0.00003 -0.00031 0.00083 0.00052 3.11039 D3 0.97544 -0.00003 0.00003 -0.00028 -0.00025 0.97519 D4 3.08499 -0.00008 -0.00042 -0.00155 -0.00197 3.08302 D5 0.96397 0.00000 -0.00060 -0.00015 -0.00075 0.96322 D6 -1.17047 -0.00006 -0.00026 -0.00126 -0.00152 -1.17199 D7 0.99293 -0.00006 -0.00034 -0.00150 -0.00184 0.99109 D8 -1.12810 0.00001 -0.00052 -0.00010 -0.00061 -1.12871 D9 3.02066 -0.00005 -0.00017 -0.00121 -0.00138 3.01927 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 -2.12070 -0.00006 -0.00029 -0.00065 -0.00094 -2.12164 D12 2.14200 -0.00017 -0.00089 -0.00080 -0.00169 2.14031 D13 2.12073 0.00006 0.00030 0.00063 0.00093 2.12166 D14 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D15 -2.02047 -0.00011 -0.00059 -0.00016 -0.00075 -2.02122 D16 -2.14197 0.00017 0.00090 0.00078 0.00167 -2.14030 D17 2.02050 0.00011 0.00060 0.00014 0.00074 2.02124 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 -1.89296 0.00010 0.00044 0.00202 0.00247 -1.89049 D20 0.19827 0.00003 0.00020 0.00116 0.00136 0.19964 D21 2.27535 0.00010 0.00062 0.00191 0.00254 2.27789 D22 -3.11126 0.00006 0.00041 0.00083 0.00124 -3.11002 D23 -1.07952 0.00006 0.00029 0.00086 0.00114 -1.07837 D24 1.05166 0.00008 0.00005 0.00087 0.00092 1.05258 D25 -0.99907 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D26 1.03267 -0.00002 0.00037 -0.00029 0.00008 1.03275 D27 -3.11933 0.00000 0.00013 -0.00028 -0.00015 -3.11948 D28 1.16329 0.00006 0.00046 0.00051 0.00097 1.16425 D29 -3.08815 0.00005 0.00034 0.00053 0.00087 -3.08729 D30 -0.95697 0.00008 0.00010 0.00054 0.00064 -0.95633 D31 -1.02907 0.00000 0.00004 0.00000 0.00004 -1.02903 D32 2.12791 0.00003 0.00028 -0.00052 -0.00024 2.12767 D33 1.00892 -0.00009 -0.00011 -0.00057 -0.00068 1.00824 D34 -2.11729 -0.00006 0.00013 -0.00109 -0.00096 -2.11825 D35 -3.13253 -0.00003 0.00017 -0.00056 -0.00039 -3.13292 D36 0.02445 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D37 1.05227 0.00005 0.00013 0.00059 0.00071 1.05298 D38 -3.08501 0.00008 0.00042 0.00157 0.00198 -3.08302 D39 -0.99295 0.00006 0.00033 0.00152 0.00185 -0.99110 D40 -3.10989 -0.00003 0.00031 -0.00082 -0.00051 -3.11040 D41 -0.96398 0.00000 0.00059 0.00016 0.00076 -0.96322 D42 1.12808 -0.00001 0.00051 0.00011 0.00062 1.12870 D43 -0.97546 0.00003 -0.00003 0.00029 0.00026 -0.97520 D44 1.17045 0.00006 0.00025 0.00128 0.00153 1.17198 D45 -3.02068 0.00004 0.00017 0.00122 0.00139 -3.01928 D46 -1.05165 -0.00008 -0.00004 -0.00088 -0.00093 -1.05258 D47 3.11128 -0.00006 -0.00040 -0.00085 -0.00125 3.11002 D48 1.07953 -0.00005 -0.00028 -0.00087 -0.00115 1.07838 D49 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D50 0.99908 0.00001 -0.00048 0.00030 -0.00018 0.99889 D51 -1.03267 0.00002 -0.00036 0.00028 -0.00008 -1.03275 D52 0.95699 -0.00008 -0.00009 -0.00056 -0.00065 0.95634 D53 -1.16327 -0.00006 -0.00045 -0.00052 -0.00098 -1.16425 D54 3.08817 -0.00005 -0.00033 -0.00054 -0.00087 3.08729 D55 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D56 1.02908 0.00000 -0.00004 0.00000 -0.00005 1.02903 D57 2.11728 0.00006 -0.00013 0.00109 0.00096 2.11825 D58 -1.00892 0.00009 0.00011 0.00058 0.00068 -1.00824 D59 -0.02445 0.00001 -0.00041 0.00108 0.00066 -0.02378 D60 3.13253 0.00003 -0.00017 0.00056 0.00038 3.13292 D61 -0.19830 -0.00003 -0.00021 -0.00114 -0.00135 -0.19966 D62 1.89293 -0.00010 -0.00045 -0.00201 -0.00246 1.89047 D63 -2.27539 -0.00010 -0.00063 -0.00189 -0.00252 -2.27791 D64 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D65 2.09995 -0.00003 0.00034 -0.00043 -0.00008 2.09987 D66 -2.10565 -0.00004 0.00029 -0.00039 -0.00010 -2.10575 D67 -2.09998 0.00003 -0.00035 0.00046 0.00010 -2.09987 D68 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 D69 2.07756 -0.00001 -0.00006 0.00006 0.00000 2.07756 D70 2.10563 0.00004 -0.00030 0.00041 0.00012 2.10574 D71 -2.07760 0.00001 0.00005 -0.00002 0.00002 -2.07757 D72 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D75 -3.12582 0.00003 0.00025 -0.00054 -0.00029 -3.12611 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 2.40301 -0.00011 0.00015 0.00005 0.00021 2.40322 D78 -1.78302 0.00003 0.00013 0.00157 0.00170 -1.78131 D79 0.33112 0.00008 0.00045 0.00187 0.00233 0.33345 D80 -2.40300 0.00011 -0.00015 -0.00006 -0.00021 -2.40321 D81 1.78303 -0.00003 -0.00013 -0.00158 -0.00171 1.78132 D82 -0.33111 -0.00008 -0.00045 -0.00188 -0.00233 -0.33344 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012601 0.001800 NO RMS Displacement 0.002058 0.001200 NO Predicted change in Energy=-3.842657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433101 -0.777264 -0.824013 2 6 0 -0.791884 -1.295751 -0.026113 3 6 0 -0.792018 1.295677 -0.026030 4 6 0 0.433017 0.777370 -0.823967 5 1 0 0.406249 -1.185463 -1.839049 6 1 0 0.406113 1.185628 -1.838977 7 6 0 -0.694644 -0.777384 1.435720 8 1 0 -1.540917 -1.168535 2.009135 9 1 0 0.214901 -1.176884 1.896009 10 6 0 -0.694726 0.777226 1.435769 11 1 0 -1.541043 1.168251 2.009206 12 1 0 0.214775 1.176792 1.896090 13 1 0 -0.816249 2.389250 -0.048539 14 1 0 -0.815999 -2.389325 -0.048693 15 6 0 -2.013777 0.669680 -0.666078 16 1 0 -2.819441 1.275640 -1.072315 17 6 0 -2.013707 -0.669842 -0.666121 18 1 0 -2.819308 -1.275860 -1.072396 19 6 0 2.296088 0.000123 0.307230 20 1 0 3.364388 0.000183 0.058010 21 1 0 2.176411 0.000088 1.403466 22 8 0 1.690800 1.145033 -0.256279 23 8 0 1.690917 -1.144826 -0.256333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551149 0.000000 3 C 2.536686 2.591428 0.000000 4 C 1.554633 2.536688 1.551147 0.000000 5 H 1.094370 2.175873 3.298324 2.209937 0.000000 6 H 2.209938 3.298320 2.175870 1.094369 2.371092 7 C 2.525510 1.554064 2.538459 2.965647 3.478879 8 H 3.475136 2.172434 3.282543 3.963512 4.312802 9 H 2.757867 2.173086 3.289632 3.356330 3.739966 10 C 2.965645 2.538459 1.554064 2.525513 3.973503 11 H 3.963509 3.282540 2.172431 3.475136 4.913347 12 H 3.356331 3.289634 2.173088 2.757876 4.423593 13 H 3.491281 3.685150 1.094073 2.181768 4.180789 14 H 2.181768 1.094073 3.685150 3.491281 2.479626 15 C 2.847070 2.401146 1.514671 2.454247 3.267100 16 H 3.854232 3.437671 2.281569 3.299763 4.129164 17 C 2.454250 1.514670 2.401146 2.847068 2.738213 18 H 3.299767 2.281568 3.437672 3.854230 3.316647 19 C 2.314035 3.365409 3.365401 2.314034 3.095742 20 H 3.158295 4.354437 4.354432 3.158296 3.708797 21 H 2.933439 3.540292 3.540280 2.933436 3.879807 22 O 2.366295 3.489144 2.498018 1.428098 3.096198 23 O 1.428098 2.498015 3.489135 2.366296 2.038875 6 7 8 9 10 6 H 0.000000 7 C 3.973503 0.000000 8 H 4.913347 1.094524 0.000000 9 H 4.423590 1.094870 1.759479 0.000000 10 C 3.478880 1.554609 2.197902 2.204039 0.000000 11 H 4.312799 2.197902 2.336787 2.931862 1.094524 12 H 3.739975 2.204038 2.931858 2.353676 1.094870 13 H 2.479626 3.499340 4.173368 4.190686 2.194666 14 H 4.180785 2.194667 2.500098 2.512894 3.499340 15 C 2.738205 2.872571 3.280152 3.865372 2.483793 16 H 3.316636 3.875553 4.135692 4.902352 3.324653 17 C 3.267092 2.483793 2.762104 3.433409 2.872570 18 H 4.129154 3.324654 3.337909 4.245899 3.875552 19 C 3.095745 3.289754 4.357161 2.870697 3.289750 20 H 3.708804 4.356424 5.406922 3.831839 4.356423 21 H 3.879806 2.974636 3.943481 2.339953 2.974628 22 O 2.038873 3.499841 4.574789 3.493125 2.947719 23 O 3.096208 2.947703 3.946854 2.610024 3.499826 11 12 13 14 15 11 H 0.000000 12 H 1.759478 0.000000 13 H 2.500095 2.512896 0.000000 14 H 4.173366 4.190688 4.778574 0.000000 15 C 2.762100 3.433411 2.184570 3.342656 0.000000 16 H 3.337904 4.245900 2.510183 4.300413 1.086881 17 C 3.280148 3.865373 3.342656 2.184570 1.339522 18 H 4.135687 4.902353 4.300413 2.510184 2.144551 19 C 4.357157 2.870695 3.939688 3.939699 4.468845 20 H 5.406921 3.831841 4.816297 4.816302 5.467832 21 H 3.943475 2.339942 4.095415 4.095434 4.721127 22 O 3.946868 2.610048 2.806515 4.338066 3.757365 23 O 4.574774 3.493112 4.338059 2.806513 4.145490 16 17 18 19 20 16 H 0.000000 17 C 2.144552 0.000000 18 H 2.551500 1.086881 0.000000 19 C 5.449654 4.468848 5.449658 0.000000 20 H 6.414372 5.467833 6.414374 1.096984 0.000000 21 H 5.719708 4.721132 5.719715 1.102749 1.794864 22 O 4.585330 4.145493 5.183420 1.412351 2.051915 23 O 5.183417 3.757363 4.585331 1.412354 2.051917 21 22 23 21 H 0.000000 22 O 2.073998 0.000000 23 O 2.073997 2.289860 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 -0.428300 0.777311 -0.825182 2 6 0 0.797446 1.295713 -0.028395 3 6 0 0.797437 -1.295715 -0.028369 4 6 0 -0.428301 -0.777323 -0.825170 5 1 0 -0.402357 1.185531 -1.840232 6 1 0 -0.402351 -1.185560 -1.840214 7 6 0 0.701519 0.777319 1.433515 8 1 0 1.548339 1.168411 2.006162 9 1 0 -0.207582 1.176859 1.894648 10 6 0 0.701515 -0.777291 1.433530 11 1 0 1.548337 -1.168376 2.006181 12 1 0 -0.207585 -1.176817 1.894677 13 1 0 0.821587 -2.389288 -0.050924 14 1 0 0.821600 2.389286 -0.050973 15 6 0 2.018643 -0.669772 -0.669524 16 1 0 2.823900 -1.275767 -1.076513 17 6 0 2.018646 0.669750 -0.669538 18 1 0 2.823908 1.275733 -1.076539 19 6 0 -2.290290 0.000002 0.307754 20 1 0 -3.358818 0.000006 0.059514 21 1 0 -2.169608 0.000006 1.403879 22 8 0 -1.685583 -1.144929 -0.256336 23 8 0 -1.685574 1.144930 -0.256339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115094 1.1809914 1.0821775 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8657517887 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoproduct_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000581 -0.000001 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879979 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051171 -0.000086757 -0.000019719 2 6 -0.000070765 0.000032777 -0.000026461 3 6 -0.000071797 -0.000032694 -0.000026587 4 6 0.000051971 0.000086491 -0.000019761 5 1 0.000019618 0.000013906 0.000028002 6 1 0.000019611 -0.000014012 0.000027815 7 6 -0.000002957 0.000059137 0.000021815 8 1 0.000010314 -0.000010838 0.000020256 9 1 -0.000043767 -0.000008801 -0.000009870 10 6 -0.000002798 -0.000059202 0.000022117 11 1 0.000010356 0.000010748 0.000020350 12 1 -0.000043803 0.000008860 -0.000010046 13 1 0.000000203 -0.000013466 0.000003607 14 1 0.000000075 0.000013486 0.000003705 15 6 0.000069386 0.000046083 0.000038692 16 1 0.000000501 0.000009018 -0.000004639 17 6 0.000068909 -0.000045853 0.000038329 18 1 0.000000510 -0.000009014 -0.000004611 19 6 0.000228646 -0.000001046 0.000208279 20 1 -0.000094065 0.000000009 -0.000025903 21 1 -0.000059633 0.000000146 -0.000116521 22 8 -0.000071224 0.000090368 -0.000084398 23 8 -0.000070465 -0.000089349 -0.000084451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228646 RMS 0.000057871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110147 RMS 0.000024810 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.78D-06 DEPred=-3.84D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2721D-02 Trust test= 9.83D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01256 0.01610 Eigenvalues --- 0.01828 0.01994 0.02974 0.03133 0.03613 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05185 0.05196 0.05825 0.06551 0.06912 Eigenvalues --- 0.07441 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08774 0.08876 0.09285 0.10262 0.10342 Eigenvalues --- 0.11814 0.11993 0.12223 0.14555 0.15988 Eigenvalues --- 0.16321 0.19028 0.20637 0.23385 0.24200 Eigenvalues --- 0.25477 0.25786 0.27736 0.27812 0.28772 Eigenvalues --- 0.29801 0.32404 0.32908 0.32937 0.32941 Eigenvalues --- 0.33157 0.33161 0.33290 0.33357 0.33853 Eigenvalues --- 0.34715 0.35324 0.36086 0.36217 0.36717 Eigenvalues --- 0.37103 0.39338 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.01271501D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01268 -0.01275 -0.00797 0.00804 Iteration 1 RMS(Cart)= 0.00021889 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R2 2.93783 0.00007 -0.00002 0.00034 0.00033 2.93816 R3 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R4 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R5 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93684 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R8 2.93124 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R10 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R11 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R12 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R13 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R14 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R15 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R16 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R17 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R18 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R19 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R20 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R21 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R22 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 R23 2.08389 -0.00011 -0.00006 -0.00027 -0.00032 2.08357 R24 2.66896 0.00009 0.00013 0.00019 0.00032 2.66927 R25 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 A1 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A2 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A3 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A4 1.95306 0.00000 0.00006 -0.00006 0.00000 1.95307 A5 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A6 1.86952 -0.00002 -0.00010 -0.00008 -0.00018 1.86934 A7 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A8 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A9 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85614 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A11 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A12 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A13 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A14 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A15 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A16 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A17 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A18 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A19 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A20 1.95307 0.00000 0.00006 -0.00006 0.00000 1.95307 A21 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A22 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A23 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A24 1.86952 -0.00002 -0.00010 -0.00008 -0.00018 1.86934 A25 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A26 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A27 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A28 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A29 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A30 1.94434 0.00002 0.00003 0.00010 0.00013 1.94446 A31 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A32 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A33 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A34 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A35 1.94434 0.00002 0.00003 0.00010 0.00013 1.94446 A36 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A37 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A38 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A39 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A40 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A41 2.12403 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A42 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A43 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A44 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A45 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A46 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A47 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A48 1.89054 0.00000 -0.00004 0.00003 -0.00001 1.89052 A49 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A50 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90418 D1 -1.05299 0.00001 -0.00002 0.00009 0.00007 -1.05293 D2 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D3 0.97519 0.00000 0.00000 0.00012 0.00012 0.97531 D4 3.08302 0.00001 -0.00011 0.00017 0.00006 3.08308 D5 0.96322 0.00000 -0.00009 0.00013 0.00005 0.96326 D6 -1.17199 0.00001 -0.00008 0.00020 0.00011 -1.17187 D7 0.99109 0.00002 0.00000 0.00012 0.00012 0.99121 D8 -1.12871 0.00001 0.00002 0.00009 0.00011 -1.12860 D9 3.01927 0.00002 0.00002 0.00015 0.00017 3.01945 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.12164 0.00000 -0.00006 -0.00002 -0.00007 -2.12172 D12 2.14031 0.00001 0.00002 0.00009 0.00011 2.14042 D13 2.12166 0.00000 0.00006 0.00001 0.00007 2.12172 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02122 0.00001 0.00007 0.00010 0.00018 -2.02105 D16 -2.14030 -0.00001 -0.00002 -0.00010 -0.00012 -2.14041 D17 2.02124 -0.00001 -0.00007 -0.00011 -0.00019 2.02106 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 -1.89049 0.00001 -0.00003 0.00034 0.00030 -1.89018 D20 0.19964 0.00000 -0.00003 0.00029 0.00026 0.19990 D21 2.27789 0.00000 0.00000 0.00020 0.00021 2.27810 D22 -3.11002 0.00001 0.00002 0.00013 0.00015 -3.10987 D23 -1.07837 -0.00001 -0.00003 -0.00008 -0.00011 -1.07848 D24 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05258 D25 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D26 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03269 D27 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D28 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D29 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D30 -0.95633 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D31 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D32 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D33 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D34 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D35 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D36 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D37 1.05298 -0.00001 0.00002 -0.00008 -0.00006 1.05292 D38 -3.08302 -0.00001 0.00011 -0.00016 -0.00006 -3.08308 D39 -0.99110 -0.00002 0.00000 -0.00012 -0.00012 -0.99122 D40 -3.11040 0.00000 0.00000 -0.00005 -0.00005 -3.11045 D41 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96327 D42 1.12870 -0.00001 -0.00002 -0.00009 -0.00011 1.12860 D43 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D44 1.17198 -0.00001 0.00008 -0.00019 -0.00011 1.17187 D45 -3.01928 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D46 -1.05258 -0.00001 -0.00003 0.00002 0.00000 -1.05258 D47 3.11002 -0.00001 -0.00002 -0.00014 -0.00015 3.10987 D48 1.07838 0.00001 0.00003 0.00008 0.00011 1.07848 D49 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D50 0.99889 -0.00001 0.00001 -0.00021 -0.00020 0.99869 D51 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03269 D52 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D53 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D54 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D55 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D56 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D57 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D58 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D59 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D60 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D61 -0.19966 0.00000 0.00003 -0.00029 -0.00025 -0.19991 D62 1.89047 -0.00001 0.00003 -0.00033 -0.00030 1.89018 D63 -2.27791 0.00000 0.00000 -0.00019 -0.00020 -2.27811 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.09987 0.00001 -0.00005 0.00021 0.00017 2.10003 D66 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10575 D67 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10004 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07740 D70 2.10574 0.00000 0.00006 -0.00006 0.00000 2.10574 D71 -2.07757 0.00001 0.00002 0.00015 0.00016 -2.07741 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D75 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 2.40322 -0.00002 -0.00021 0.00040 0.00018 2.40340 D78 -1.78131 0.00004 0.00004 0.00082 0.00086 -1.78045 D79 0.33345 -0.00001 -0.00007 0.00050 0.00043 0.33388 D80 -2.40321 0.00002 0.00021 -0.00040 -0.00019 -2.40340 D81 1.78132 -0.00004 -0.00004 -0.00083 -0.00087 1.78046 D82 -0.33344 0.00000 0.00007 -0.00050 -0.00044 -0.33387 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001316 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-2.358704D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5546 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,23) 1.4281 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5541 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5541 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0941 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5147 -DE/DX = -0.0001 ! ! R12 R(4,6) 1.0944 -DE/DX = 0.0 ! ! R13 R(4,22) 1.4281 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0945 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0949 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5546 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0945 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0949 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3395 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0869 -DE/DX = 0.0 ! ! R22 R(19,20) 1.097 -DE/DX = -0.0001 ! ! R23 R(19,21) 1.1027 -DE/DX = -0.0001 ! ! R24 R(19,22) 1.4124 -DE/DX = 0.0001 ! ! R25 R(19,23) 1.4124 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 109.524 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4538 -DE/DX = 0.0 ! ! A3 A(2,1,23) 113.8946 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.9024 -DE/DX = 0.0 ! ! A5 A(4,1,23) 104.9168 -DE/DX = 0.0 ! ! A6 A(5,1,23) 107.1156 -DE/DX = 0.0 ! ! A7 A(1,2,7) 108.8417 -DE/DX = 0.0 ! ! A8 A(1,2,14) 109.9316 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.3535 -DE/DX = 0.0 ! ! A10 A(7,2,14) 110.7442 -DE/DX = 0.0 ! ! A11 A(7,2,17) 108.0653 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.7396 -DE/DX = 0.0 ! ! A13 A(4,3,10) 108.842 -DE/DX = 0.0 ! ! A14 A(4,3,13) 109.9317 -DE/DX = 0.0 ! ! A15 A(4,3,15) 106.3534 -DE/DX = 0.0 ! ! A16 A(10,3,13) 110.7442 -DE/DX = 0.0 ! ! A17 A(10,3,15) 108.0652 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.7395 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.524 -DE/DX = 0.0 ! ! A20 A(1,4,6) 111.9025 -DE/DX = 0.0 ! ! A21 A(1,4,22) 104.9166 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.4537 -DE/DX = 0.0 ! ! A23 A(3,4,22) 113.8949 -DE/DX = 0.0 ! ! A24 A(6,4,22) 107.1154 -DE/DX = 0.0 ! ! A25 A(2,7,8) 108.9788 -DE/DX = 0.0 ! ! A26 A(2,7,9) 109.0096 -DE/DX = 0.0 ! ! A27 A(2,7,10) 109.4864 -DE/DX = 0.0 ! ! A28 A(8,7,9) 106.9578 -DE/DX = 0.0 ! ! A29 A(8,7,10) 110.9353 -DE/DX = 0.0 ! ! A30 A(9,7,10) 111.4023 -DE/DX = 0.0 ! ! A31 A(3,10,7) 109.4864 -DE/DX = 0.0 ! ! A32 A(3,10,11) 108.9787 -DE/DX = 0.0 ! ! A33 A(3,10,12) 109.0098 -DE/DX = 0.0 ! ! A34 A(7,10,11) 110.9353 -DE/DX = 0.0 ! ! A35 A(7,10,12) 111.4023 -DE/DX = 0.0 ! ! A36 A(11,10,12) 106.9577 -DE/DX = 0.0 ! ! A37 A(3,15,16) 121.6977 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.4098 -DE/DX = 0.0 ! ! A39 A(16,15,17) 123.8865 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.4098 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.6977 -DE/DX = 0.0 ! ! A42 A(15,17,18) 123.8864 -DE/DX = 0.0 ! ! A43 A(20,19,21) 109.3618 -DE/DX = 0.0001 ! ! A44 A(20,19,22) 109.0669 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.0669 -DE/DX = 0.0 ! ! A46 A(21,19,22) 110.4962 -DE/DX = 0.0 ! ! A47 A(21,19,23) 110.4959 -DE/DX = 0.0 ! ! A48 A(22,19,23) 108.3198 -DE/DX = 0.0 ! ! A49 A(4,22,19) 109.1086 -DE/DX = 0.0 ! ! A50 A(1,23,19) 109.1086 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -60.3321 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.2123 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 55.8742 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 176.6438 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 55.1882 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -67.1498 -DE/DX = 0.0 ! ! D7 D(23,1,2,7) 56.7853 -DE/DX = 0.0 ! ! D8 D(23,1,2,14) -64.6703 -DE/DX = 0.0 ! ! D9 D(23,1,2,17) 172.9917 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0004 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -121.5612 -DE/DX = 0.0 ! ! D12 D(2,1,4,22) 122.6309 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 121.562 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0004 -DE/DX = 0.0 ! ! D15 D(5,1,4,22) -115.8075 -DE/DX = 0.0 ! ! D16 D(23,1,4,3) -122.6299 -DE/DX = 0.0 ! ! D17 D(23,1,4,6) 115.8085 -DE/DX = 0.0 ! ! D18 D(23,1,4,22) 0.0006 -DE/DX = 0.0 ! ! D19 D(2,1,23,19) -108.317 -DE/DX = 0.0 ! ! D20 D(4,1,23,19) 11.4384 -DE/DX = 0.0 ! ! D21 D(5,1,23,19) 130.5135 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -178.1908 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) -61.7862 -DE/DX = 0.0 ! ! D24 D(1,2,7,10) 60.3086 -DE/DX = 0.0 ! ! D25 D(14,2,7,8) -57.2325 -DE/DX = 0.0 ! ! D26 D(14,2,7,9) 59.1722 -DE/DX = 0.0 ! ! D27 D(14,2,7,10) -178.7331 -DE/DX = 0.0 ! ! D28 D(17,2,7,8) 66.7067 -DE/DX = 0.0 ! ! D29 D(17,2,7,9) -176.8886 -DE/DX = 0.0 ! ! D30 D(17,2,7,10) -54.7938 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -58.959 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 121.9065 -DE/DX = 0.0 ! ! D33 D(7,2,17,15) 57.7678 -DE/DX = 0.0 ! ! D34 D(7,2,17,18) -121.3667 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) -179.5029 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) 1.3627 -DE/DX = 0.0 ! ! D37 D(10,3,4,1) 60.3316 -DE/DX = 0.0 ! ! D38 D(10,3,4,6) -176.6443 -DE/DX = 0.0 ! ! D39 D(10,3,4,22) -56.7859 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -178.2126 -DE/DX = 0.0 ! ! D41 D(13,3,4,6) -55.1885 -DE/DX = 0.0 ! ! D42 D(13,3,4,22) 64.6699 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -55.8747 -DE/DX = 0.0 ! ! D44 D(15,3,4,6) 67.1494 -DE/DX = 0.0 ! ! D45 D(15,3,4,22) -172.9922 -DE/DX = 0.0 ! ! D46 D(4,3,10,7) -60.3084 -DE/DX = 0.0 ! ! D47 D(4,3,10,11) 178.1911 -DE/DX = 0.0 ! ! D48 D(4,3,10,12) 61.7865 -DE/DX = 0.0 ! ! D49 D(13,3,10,7) 178.733 -DE/DX = 0.0 ! ! D50 D(13,3,10,11) 57.2325 -DE/DX = 0.0 ! ! D51 D(13,3,10,12) -59.1722 -DE/DX = 0.0 ! ! D52 D(15,3,10,7) 54.794 -DE/DX = 0.0 ! ! D53 D(15,3,10,11) -66.7066 -DE/DX = 0.0 ! ! D54 D(15,3,10,12) 176.8888 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -121.9064 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 58.9592 -DE/DX = 0.0 ! ! D57 D(10,3,15,16) 121.3666 -DE/DX = 0.0 ! ! D58 D(10,3,15,17) -57.7678 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) -1.3625 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) 179.503 -DE/DX = 0.0 ! ! D61 D(1,4,22,19) -11.4395 -DE/DX = 0.0 ! ! D62 D(3,4,22,19) 108.316 -DE/DX = 0.0 ! ! D63 D(6,4,22,19) -130.5146 -DE/DX = 0.0 ! ! D64 D(2,7,10,3) -0.0001 -DE/DX = 0.0 ! ! D65 D(2,7,10,11) 120.3135 -DE/DX = 0.0 ! ! D66 D(2,7,10,12) -120.6507 -DE/DX = 0.0 ! ! D67 D(8,7,10,3) -120.3139 -DE/DX = 0.0 ! ! D68 D(8,7,10,11) -0.0002 -DE/DX = 0.0 ! ! D69 D(8,7,10,12) 119.0355 -DE/DX = 0.0 ! ! D70 D(9,7,10,3) 120.6503 -DE/DX = 0.0 ! ! D71 D(9,7,10,11) -119.0361 -DE/DX = 0.0 ! ! D72 D(9,7,10,12) -0.0003 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) 0.0 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 179.1129 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -179.1129 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D77 D(20,19,22,4) 137.6942 -DE/DX = 0.0 ! ! D78 D(21,19,22,4) -102.0617 -DE/DX = 0.0 ! ! D79 D(23,19,22,4) 19.105 -DE/DX = 0.0 ! ! D80 D(20,19,23,1) -137.6938 -DE/DX = 0.0 ! ! D81 D(21,19,23,1) 102.0623 -DE/DX = 0.0 ! ! D82 D(22,19,23,1) -19.1045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433101 -0.777264 -0.824013 2 6 0 -0.791884 -1.295751 -0.026113 3 6 0 -0.792018 1.295677 -0.026030 4 6 0 0.433017 0.777370 -0.823967 5 1 0 0.406249 -1.185463 -1.839049 6 1 0 0.406113 1.185628 -1.838977 7 6 0 -0.694644 -0.777384 1.435720 8 1 0 -1.540917 -1.168535 2.009135 9 1 0 0.214901 -1.176884 1.896009 10 6 0 -0.694726 0.777226 1.435769 11 1 0 -1.541043 1.168251 2.009206 12 1 0 0.214775 1.176792 1.896090 13 1 0 -0.816249 2.389250 -0.048539 14 1 0 -0.815999 -2.389325 -0.048693 15 6 0 -2.013777 0.669680 -0.666078 16 1 0 -2.819441 1.275640 -1.072315 17 6 0 -2.013707 -0.669842 -0.666121 18 1 0 -2.819308 -1.275860 -1.072396 19 6 0 2.296088 0.000123 0.307230 20 1 0 3.364388 0.000183 0.058010 21 1 0 2.176411 0.000088 1.403466 22 8 0 1.690800 1.145033 -0.256279 23 8 0 1.690917 -1.144826 -0.256333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551149 0.000000 3 C 2.536686 2.591428 0.000000 4 C 1.554633 2.536688 1.551147 0.000000 5 H 1.094370 2.175873 3.298324 2.209937 0.000000 6 H 2.209938 3.298320 2.175870 1.094369 2.371092 7 C 2.525510 1.554064 2.538459 2.965647 3.478879 8 H 3.475136 2.172434 3.282543 3.963512 4.312802 9 H 2.757867 2.173086 3.289632 3.356330 3.739966 10 C 2.965645 2.538459 1.554064 2.525513 3.973503 11 H 3.963509 3.282540 2.172431 3.475136 4.913347 12 H 3.356331 3.289634 2.173088 2.757876 4.423593 13 H 3.491281 3.685150 1.094073 2.181768 4.180789 14 H 2.181768 1.094073 3.685150 3.491281 2.479626 15 C 2.847070 2.401146 1.514671 2.454247 3.267100 16 H 3.854232 3.437671 2.281569 3.299763 4.129164 17 C 2.454250 1.514670 2.401146 2.847068 2.738213 18 H 3.299767 2.281568 3.437672 3.854230 3.316647 19 C 2.314035 3.365409 3.365401 2.314034 3.095742 20 H 3.158295 4.354437 4.354432 3.158296 3.708797 21 H 2.933439 3.540292 3.540280 2.933436 3.879807 22 O 2.366295 3.489144 2.498018 1.428098 3.096198 23 O 1.428098 2.498015 3.489135 2.366296 2.038875 6 7 8 9 10 6 H 0.000000 7 C 3.973503 0.000000 8 H 4.913347 1.094524 0.000000 9 H 4.423590 1.094870 1.759479 0.000000 10 C 3.478880 1.554609 2.197902 2.204039 0.000000 11 H 4.312799 2.197902 2.336787 2.931862 1.094524 12 H 3.739975 2.204038 2.931858 2.353676 1.094870 13 H 2.479626 3.499340 4.173368 4.190686 2.194666 14 H 4.180785 2.194667 2.500098 2.512894 3.499340 15 C 2.738205 2.872571 3.280152 3.865372 2.483793 16 H 3.316636 3.875553 4.135692 4.902352 3.324653 17 C 3.267092 2.483793 2.762104 3.433409 2.872570 18 H 4.129154 3.324654 3.337909 4.245899 3.875552 19 C 3.095745 3.289754 4.357161 2.870697 3.289750 20 H 3.708804 4.356424 5.406922 3.831839 4.356423 21 H 3.879806 2.974636 3.943481 2.339953 2.974628 22 O 2.038873 3.499841 4.574789 3.493125 2.947719 23 O 3.096208 2.947703 3.946854 2.610024 3.499826 11 12 13 14 15 11 H 0.000000 12 H 1.759478 0.000000 13 H 2.500095 2.512896 0.000000 14 H 4.173366 4.190688 4.778574 0.000000 15 C 2.762100 3.433411 2.184570 3.342656 0.000000 16 H 3.337904 4.245900 2.510183 4.300413 1.086881 17 C 3.280148 3.865373 3.342656 2.184570 1.339522 18 H 4.135687 4.902353 4.300413 2.510184 2.144551 19 C 4.357157 2.870695 3.939688 3.939699 4.468845 20 H 5.406921 3.831841 4.816297 4.816302 5.467832 21 H 3.943475 2.339942 4.095415 4.095434 4.721127 22 O 3.946868 2.610048 2.806515 4.338066 3.757365 23 O 4.574774 3.493112 4.338059 2.806513 4.145490 16 17 18 19 20 16 H 0.000000 17 C 2.144552 0.000000 18 H 2.551500 1.086881 0.000000 19 C 5.449654 4.468848 5.449658 0.000000 20 H 6.414372 5.467833 6.414374 1.096984 0.000000 21 H 5.719708 4.721132 5.719715 1.102749 1.794864 22 O 4.585330 4.145493 5.183420 1.412351 2.051915 23 O 5.183417 3.757363 4.585331 1.412354 2.051917 21 22 23 21 H 0.000000 22 O 2.073998 0.000000 23 O 2.073997 2.289860 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 -0.428300 0.777311 -0.825182 2 6 0 0.797446 1.295713 -0.028395 3 6 0 0.797437 -1.295715 -0.028369 4 6 0 -0.428301 -0.777323 -0.825170 5 1 0 -0.402357 1.185531 -1.840232 6 1 0 -0.402351 -1.185560 -1.840214 7 6 0 0.701519 0.777319 1.433515 8 1 0 1.548339 1.168411 2.006162 9 1 0 -0.207582 1.176859 1.894648 10 6 0 0.701515 -0.777291 1.433530 11 1 0 1.548337 -1.168376 2.006181 12 1 0 -0.207585 -1.176817 1.894677 13 1 0 0.821587 -2.389288 -0.050924 14 1 0 0.821600 2.389286 -0.050973 15 6 0 2.018643 -0.669772 -0.669524 16 1 0 2.823900 -1.275767 -1.076513 17 6 0 2.018646 0.669750 -0.669538 18 1 0 2.823908 1.275733 -1.076539 19 6 0 -2.290290 0.000002 0.307754 20 1 0 -3.358818 0.000006 0.059514 21 1 0 -2.169608 0.000006 1.403879 22 8 0 -1.685583 -1.144929 -0.256336 23 8 0 -1.685574 1.144930 -0.256339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115094 1.1809914 1.0821775 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48524 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99073 3.15595 4.01867 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26806 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00001 0.00000 -0.00016 0.70199 0.70281 2 2S -0.00010 0.00018 -0.00039 0.03510 0.03657 3 2PX 0.00024 -0.00021 -0.00001 -0.00041 -0.00030 4 2PY -0.00009 0.00010 0.00015 -0.00009 0.00004 5 2PZ -0.00010 0.00008 -0.00001 0.00042 0.00051 6 3S 0.00163 -0.00133 0.00126 -0.01052 -0.02626 7 3PX -0.00125 0.00072 -0.00074 -0.00038 -0.00034 8 3PY 0.00022 -0.00039 -0.00050 -0.00064 0.00514 9 3PZ 0.00051 -0.00017 0.00090 -0.00151 -0.00481 10 4XX -0.00017 0.00012 0.00011 -0.00614 -0.00587 11 4YY -0.00009 0.00002 -0.00007 -0.00643 -0.00582 12 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 13 4XY 0.00006 -0.00008 0.00003 -0.00006 0.00001 14 4XZ 0.00006 -0.00006 -0.00014 -0.00009 -0.00006 15 4YZ -0.00002 0.00005 -0.00001 -0.00011 0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 18 2PX 0.00003 -0.00005 0.00000 0.00008 -0.00023 19 2PY 0.00001 0.00000 -0.00004 0.00006 0.00005 20 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 21 3S -0.00047 0.00014 -0.00126 0.00328 0.00682 22 3PX -0.00013 0.00026 0.00031 -0.00184 -0.00257 23 3PY 0.00019 -0.00003 0.00080 -0.00067 -0.00225 24 3PZ -0.00004 -0.00025 -0.00064 -0.00045 -0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 28 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 29 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 30 4YZ 0.00001 0.00000 0.00002 -0.00003 -0.00001 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 33 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 34 2PY 0.00001 0.00000 0.00004 -0.00006 0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00049 0.00010 -0.00126 0.00329 -0.00682 37 3PX 0.00016 0.00025 0.00031 -0.00184 0.00257 38 3PY 0.00019 0.00001 -0.00080 0.00067 -0.00225 39 3PZ 0.00002 -0.00026 -0.00064 -0.00045 0.00021 40 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 41 4YY 0.00003 0.00002 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 43 4XY 0.00002 0.00003 0.00003 -0.00002 0.00006 44 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 45 4YZ 0.00001 0.00000 -0.00002 0.00003 -0.00001 46 4 C 1S 0.00001 0.00000 -0.00016 0.70244 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99 11 H 1S 0.53167 100 2S 0.32674 101 12 H 1S 0.53027 102 2S 0.31902 103 13 H 1S 0.53498 104 2S 0.33522 105 14 H 1S 0.53498 106 2S 0.33522 107 15 C 1S 1.99207 108 2S 0.70481 109 2PX 0.68837 110 2PY 0.76738 111 2PZ 0.60141 112 3S 0.52879 113 3PX 0.24977 114 3PY 0.19742 115 3PZ 0.37926 116 4XX 0.00056 117 4YY 0.00282 118 4ZZ -0.01856 119 4XY 0.01249 120 4XZ 0.00419 121 4YZ 0.00741 122 16 H 1S 0.53036 123 2S 0.33891 124 17 C 1S 1.99207 125 2S 0.70481 126 2PX 0.68837 127 2PY 0.76738 128 2PZ 0.60141 129 3S 0.52879 130 3PX 0.24977 131 3PY 0.19742 132 3PZ 0.37926 133 4XX 0.00056 134 4YY 0.00282 135 4ZZ -0.01856 136 4XY 0.01249 137 4XZ 0.00419 138 4YZ 0.00741 139 18 H 1S 0.53036 140 2S 0.33891 141 19 C 1S 1.99196 142 2S 0.70804 143 2PX 0.72340 144 2PY 0.54088 145 2PZ 0.72453 146 3S 0.44539 147 3PX 0.23825 148 3PY 0.10383 149 3PZ 0.23919 150 4XX 0.01351 151 4YY 0.00486 152 4ZZ 0.01365 153 4XY 0.01898 154 4XZ 0.00674 155 4YZ 0.02047 156 20 H 1S 0.54159 157 2S 0.31470 158 21 H 1S 0.54351 159 2S 0.33701 160 22 O 1S 1.99233 161 2S 0.89296 162 2PX 0.89247 163 2PY 0.95956 164 2PZ 1.06569 165 3S 1.01998 166 3PX 0.48929 167 3PY 0.56353 168 3PZ 0.62281 169 4XX 0.00515 170 4YY -0.00267 171 4ZZ -0.00986 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89296 177 2PX 0.89247 178 2PY 0.95956 179 2PZ 1.06569 180 3S 1.01998 181 3PX 0.48929 182 3PY 0.56353 183 3PZ 0.62281 184 4XX 0.00515 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895965 0.347116 -0.048201 0.330848 0.375348 -0.036497 2 C 0.347116 5.070547 0.009581 -0.048201 -0.063393 0.003266 3 C -0.048201 0.009581 5.070548 0.347116 0.003266 -0.063394 4 C 0.330848 -0.048201 0.347116 4.895963 -0.036497 0.375349 5 H 0.375348 -0.063393 0.003266 -0.036497 0.615009 -0.006016 6 H -0.036497 0.003266 -0.063394 0.375349 -0.006016 0.615008 7 C -0.025786 0.345633 -0.039856 -0.024581 0.006121 0.000110 8 H 0.004510 -0.030500 0.001613 0.000201 -0.000159 0.000008 9 H -0.009895 -0.033509 0.001503 0.002526 0.000255 -0.000040 10 C -0.024581 -0.039856 0.345633 -0.025786 0.000110 0.006121 11 H 0.000201 0.001613 -0.030500 0.004510 0.000008 -0.000159 12 H 0.002526 0.001503 -0.033509 -0.009894 -0.000040 0.000255 13 H 0.005516 -0.000011 0.370090 -0.036973 -0.000168 -0.004994 14 H -0.036973 0.370090 -0.000011 0.005516 -0.004994 -0.000168 15 C -0.017402 -0.051474 0.345816 -0.033693 0.001584 0.002431 16 H 0.000008 0.005506 -0.041981 0.002220 0.000010 0.000333 17 C -0.033693 0.345817 -0.051474 -0.017402 0.002431 0.001584 18 H 0.002220 -0.041981 0.005506 0.000008 0.000333 0.000010 19 C -0.057772 0.001076 0.001076 -0.057772 0.005694 0.005694 20 H 0.002830 -0.000426 -0.000426 0.002830 0.000248 0.000248 21 H 0.002012 0.002675 0.002675 0.002012 -0.000608 -0.000608 22 O -0.032038 -0.001098 -0.045177 0.227049 0.002697 -0.042461 23 O 0.227049 -0.045177 -0.001099 -0.032038 -0.042461 0.002697 7 8 9 10 11 12 1 C -0.025786 0.004510 -0.009895 -0.024581 0.000201 0.002526 2 C 0.345633 -0.030500 -0.033509 -0.039856 0.001613 0.001503 3 C -0.039856 0.001613 0.001503 0.345633 -0.030500 -0.033509 4 C -0.024581 0.000201 0.002526 -0.025786 0.004510 -0.009894 5 H 0.006121 -0.000159 0.000255 0.000110 0.000008 -0.000040 6 H 0.000110 0.000008 -0.000040 0.006121 -0.000159 0.000255 7 C 5.086300 0.368588 0.362107 0.357692 -0.030335 -0.032809 8 H 0.368588 0.591211 -0.035696 -0.030335 -0.010652 0.004162 9 H 0.362107 -0.035696 0.587262 -0.032808 0.004162 -0.009996 10 C 0.357692 -0.030335 -0.032808 5.086300 0.368588 0.362107 11 H -0.030335 -0.010652 0.004162 0.368588 0.591211 -0.035696 12 H -0.032809 0.004162 -0.009996 0.362107 -0.035696 0.587263 13 H 0.005162 -0.000145 -0.000134 -0.040577 -0.002393 -0.001200 14 H -0.040577 -0.002393 -0.001200 0.005162 -0.000145 -0.000134 15 C -0.033367 0.002125 0.000880 -0.025714 -0.004798 0.005132 16 H -0.000176 -0.000003 0.000019 0.003483 0.000493 -0.000181 17 C -0.025714 -0.004798 0.005132 -0.033367 0.002125 0.000880 18 H 0.003483 0.000493 -0.000181 -0.000176 -0.000003 0.000019 19 C 0.000601 0.000015 -0.000480 0.000601 0.000015 -0.000480 20 H 0.000148 -0.000002 0.000119 0.000148 -0.000002 0.000119 21 H -0.001133 0.000022 0.000190 -0.001133 0.000022 0.000190 22 O 0.000883 -0.000019 -0.000389 -0.001634 0.000158 0.009463 23 O -0.001634 0.000158 0.009463 0.000883 -0.000019 -0.000389 13 14 15 16 17 18 1 C 0.005516 -0.036973 -0.017402 0.000008 -0.033693 0.002220 2 C -0.000011 0.370090 -0.051474 0.005506 0.345817 -0.041981 3 C 0.370090 -0.000011 0.345816 -0.041981 -0.051474 0.005506 4 C -0.036973 0.005516 -0.033693 0.002220 -0.017402 0.000008 5 H -0.000168 -0.004994 0.001584 0.000010 0.002431 0.000333 6 H -0.004994 -0.000168 0.002431 0.000333 0.001584 0.000010 7 C 0.005162 -0.040577 -0.033367 -0.000176 -0.025714 0.003483 8 H -0.000145 -0.002393 0.002125 -0.000003 -0.004798 0.000493 9 H -0.000134 -0.001200 0.000880 0.000019 0.005132 -0.000181 10 C -0.040577 0.005162 -0.025714 0.003483 -0.033367 -0.000176 11 H -0.002393 -0.000145 -0.004798 0.000493 0.002125 -0.000003 12 H -0.001200 -0.000134 0.005132 -0.000181 0.000880 0.000019 13 H 0.610101 0.000000 -0.035311 -0.005881 0.006776 -0.000131 14 H 0.000000 0.610101 0.006776 -0.000131 -0.035311 -0.005881 15 C -0.035311 0.006776 4.978398 0.366283 0.654522 -0.047069 16 H -0.005881 -0.000131 0.366283 0.592960 -0.047069 -0.006582 17 C 0.006776 -0.035311 0.654522 -0.047069 4.978395 0.366283 18 H -0.000131 -0.005881 -0.047069 -0.006582 0.366283 0.592960 19 C -0.000360 -0.000360 -0.000127 0.000001 -0.000127 0.000001 20 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 21 H 0.000073 0.000073 -0.000110 0.000000 -0.000110 0.000000 22 O 0.000839 -0.000074 0.002474 -0.000051 0.000846 0.000003 23 O -0.000074 0.000839 0.000846 0.000003 0.002474 -0.000051 19 20 21 22 23 1 C -0.057772 0.002830 0.002012 -0.032038 0.227049 2 C 0.001076 -0.000426 0.002675 -0.001098 -0.045177 3 C 0.001076 -0.000426 0.002675 -0.045177 -0.001099 4 C -0.057772 0.002830 0.002012 0.227049 -0.032038 5 H 0.005694 0.000248 -0.000608 0.002697 -0.042461 6 H 0.005694 0.000248 -0.000608 -0.042461 0.002697 7 C 0.000601 0.000148 -0.001133 0.000883 -0.001634 8 H 0.000015 -0.000002 0.000022 -0.000019 0.000158 9 H -0.000480 0.000119 0.000190 -0.000389 0.009463 10 C 0.000601 0.000148 -0.001133 -0.001634 0.000883 11 H 0.000015 -0.000002 0.000022 0.000158 -0.000019 12 H -0.000480 0.000119 0.000190 0.009463 -0.000389 13 H -0.000360 -0.000002 0.000073 0.000839 -0.000074 14 H -0.000360 -0.000002 0.000073 -0.000074 0.000839 15 C -0.000127 0.000015 -0.000110 0.002474 0.000846 16 H 0.000001 0.000000 0.000000 -0.000051 0.000003 17 C -0.000127 0.000015 -0.000110 0.000846 0.002474 18 H 0.000001 0.000000 0.000000 0.000003 -0.000051 19 C 4.641961 0.373222 0.352789 0.264209 0.264207 20 H 0.373222 0.617888 -0.073481 -0.033600 -0.033600 21 H 0.352789 -0.073481 0.701782 -0.053405 -0.053406 22 O 0.264209 -0.033600 -0.053405 8.257472 -0.048508 23 O 0.264207 -0.033600 -0.053406 -0.048508 8.257475 Mulliken charges: 1 1 C 0.126687 2 C -0.148796 3 C -0.148796 4 C 0.126688 5 H 0.141225 6 H 0.141225 7 C -0.280859 8 H 0.141595 9 H 0.150712 10 C -0.280860 11 H 0.141595 12 H 0.150711 13 H 0.129801 14 H 0.129801 15 C -0.118215 16 H 0.130735 17 C -0.118213 18 H 0.130734 19 C 0.206314 20 H 0.143710 21 H 0.119481 22 O -0.507637 23 O -0.507638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267912 2 C -0.018995 3 C -0.018995 4 C 0.267913 7 C 0.011448 10 C 0.011447 15 C 0.012520 17 C 0.012521 19 C 0.469505 22 O -0.507637 23 O -0.507638 Electronic spatial extent (au): = 1323.8324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0226 YYY= -0.0001 ZZZ= -2.8513 XYY= 8.7964 XXY= 0.0001 XXZ= 1.5950 XZZ= -5.9706 YZZ= 0.0000 YYZ= -2.2180 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6932 YYYY= -446.1382 ZZZZ= -383.2124 XXXY= -0.0003 XXXZ= -18.3465 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 7.7476 ZZZY= -0.0001 XXYY= -234.1619 XXZZ= -209.6004 YYZZ= -135.8001 XXYZ= 0.0000 YYXZ= -4.0965 ZZXY= 0.0001 N-N= 6.768657517887D+02 E-N=-2.518923719977D+03 KE= 4.960157505653D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237800 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182388 15.889138 12 O -1.082180 2.272904 13 O -0.991858 2.736008 14 O -0.862673 1.369833 15 O -0.752367 1.586286 16 O -0.749561 1.504887 17 O -0.741182 1.507963 18 O -0.641570 1.710404 19 O -0.618471 1.581066 20 O -0.592237 1.505137 21 O -0.587800 1.480910 22 O -0.527941 1.019409 23 O -0.509547 1.090734 24 O -0.497701 1.537378 25 O -0.485262 1.473040 26 O -0.448348 1.147938 27 O -0.437964 1.530524 28 O -0.433314 1.390932 29 O -0.405296 1.380798 30 O -0.405045 1.341063 31 O -0.394953 1.177187 32 O -0.386049 1.201119 33 O -0.376009 1.489379 34 O -0.351924 1.595995 35 O -0.335971 2.232313 36 O -0.323676 1.652727 37 O -0.307107 1.458552 38 O -0.299960 1.564030 39 O -0.262197 2.081980 40 O -0.261261 1.597138 41 O -0.237735 1.751462 42 V 0.012001 1.420131 43 V 0.081308 0.928636 44 V 0.101525 1.057232 45 V 0.109085 0.991363 46 V 0.130886 1.874981 47 V 0.135916 1.155892 48 V 0.140623 1.546465 49 V 0.144994 1.066044 50 V 0.154700 1.194901 51 V 0.171914 1.351368 52 V 0.173280 1.563184 53 V 0.176101 1.276551 54 V 0.202035 1.723147 55 V 0.205303 1.205821 56 V 0.210667 1.601310 57 V 0.220244 1.666755 58 V 0.223653 1.690856 59 V 0.227627 1.186325 60 V 0.239906 1.564316 61 V 0.246746 1.897535 62 V 0.255220 1.660884 63 V 0.280588 1.671456 64 V 0.317097 2.495803 65 V 0.345306 1.893890 66 V 0.398421 2.188069 67 V 0.422391 2.115050 68 V 0.487673 1.683417 69 V 0.500292 1.874997 70 V 0.516241 1.797112 71 V 0.538632 1.935793 72 V 0.552039 2.649890 73 V 0.555047 2.022784 74 V 0.564200 2.301586 75 V 0.595793 2.315350 76 V 0.595977 2.435892 77 V 0.611269 2.342545 78 V 0.622505 2.207558 79 V 0.635243 2.521467 80 V 0.640669 2.283235 81 V 0.667165 2.358621 82 V 0.675206 2.460638 83 V 0.678650 2.701706 84 V 0.710876 2.371465 85 V 0.711420 2.257604 86 V 0.768238 2.206848 87 V 0.784684 2.153918 88 V 0.807885 2.693038 89 V 0.810954 2.249250 90 V 0.825024 2.395170 91 V 0.831579 2.609377 92 V 0.845348 2.784491 93 V 0.848272 2.792925 94 V 0.852546 2.492529 95 V 0.864613 2.688591 96 V 0.867536 2.607173 97 V 0.880279 2.586381 98 V 0.899000 2.533278 99 V 0.916036 2.689563 100 V 0.920730 2.403188 101 V 0.933709 2.518231 102 V 0.940891 2.862088 103 V 0.948589 2.797675 104 V 0.963654 2.540161 105 V 1.026825 2.599959 106 V 1.032056 2.802271 107 V 1.087934 2.312702 108 V 1.106550 2.872541 109 V 1.112244 3.112490 110 V 1.160048 2.386147 111 V 1.174792 2.557223 112 V 1.198248 2.562494 113 V 1.213516 2.288456 114 V 1.256049 2.482535 115 V 1.304691 2.609014 116 V 1.330205 2.550717 117 V 1.373056 2.938935 118 V 1.392208 2.868382 119 V 1.485235 2.626409 120 V 1.488909 2.678650 121 V 1.532445 2.725638 122 V 1.583312 2.743487 123 V 1.608995 2.758655 124 V 1.626639 2.900421 125 V 1.638737 2.834852 126 V 1.671436 2.897498 127 V 1.699201 2.985530 128 V 1.712287 3.009318 129 V 1.743286 2.988668 130 V 1.766139 3.038815 131 V 1.771460 3.106085 132 V 1.781175 3.047473 133 V 1.835459 3.347836 134 V 1.837235 3.057165 135 V 1.871273 3.326237 136 V 1.905990 3.274545 137 V 1.925468 3.387346 138 V 1.932740 3.290489 139 V 1.997073 3.524934 140 V 2.011355 3.877213 141 V 2.014800 3.693331 142 V 2.021784 3.390631 143 V 2.051475 3.637635 144 V 2.056797 3.502483 145 V 2.072633 3.515839 146 V 2.096436 3.527804 147 V 2.124975 3.542158 148 V 2.129599 3.629513 149 V 2.187380 3.452644 150 V 2.210561 3.741693 151 V 2.216165 3.874012 152 V 2.244084 3.805980 153 V 2.263054 3.674965 154 V 2.310618 3.759562 155 V 2.366546 3.767897 156 V 2.373210 3.814513 157 V 2.391230 3.785356 158 V 2.412333 3.733809 159 V 2.441145 4.009335 160 V 2.463031 3.895656 161 V 2.468383 3.929046 162 V 2.488339 3.944731 163 V 2.544568 3.988170 164 V 2.572867 4.036109 165 V 2.623860 4.313208 166 V 2.669988 4.162920 167 V 2.676457 4.200247 168 V 2.695469 4.183635 169 V 2.706657 4.236211 170 V 2.726970 4.238463 171 V 2.777134 4.474570 172 V 2.821745 4.340481 173 V 2.825682 4.374269 174 V 2.868959 4.647960 175 V 2.898676 4.626147 176 V 2.926774 4.663695 177 V 2.990725 4.591572 178 V 3.155953 5.126536 179 V 4.018668 10.853960 180 V 4.174555 10.154312 181 V 4.213961 10.609864 182 V 4.268065 10.215048 183 V 4.274132 10.388655 184 V 4.414559 10.638123 185 V 4.428032 10.558999 186 V 4.560062 10.554820 187 V 4.564672 10.637065 188 V 4.712800 11.132483 189 V 5.031565 12.107950 Total kinetic energy from orbitals= 4.960157505653D+02 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RB3LYP|6-31G(d)|C9H12O2|ALS15|07-F eb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.433101 2937,-0.7772636735,-0.8240130288|C,-0.7918842275,-1.2957512189,-0.0261 129932|C,-0.7920183894,1.2956769429,-0.0260297519|C,0.4330170294,0.777 3697624,-0.8239672488|H,0.4062488845,-1.1854634725,-1.8390485069|H,0.4 061130438,1.1856280343,-1.8389774505|C,-0.694643859,-0.777383738,1.435 7198499|H,-1.5409171877,-1.1685353215,2.0091348306|H,0.214901423,-1.17 6883728,1.8960094578|C,-0.6947261265,0.7772255107,1.4357693032|H,-1.54 10431744,1.1682513599,2.0092056219|H,0.2147746683,1.1767918873,1.89608 97905|H,-0.8162494392,2.3892495158,-0.0485386494|H,-0.8159988194,-2.38 93248876,-0.0486932589|C,-2.0137774112,0.6696804364,-0.6660782588|H,-2 .8194414993,1.2756403805,-1.072314612|C,-2.0137072,-0.6698417352,-0.66 61209741|H,-2.819308118,-1.2758595528,-1.0723964259|C,2.2960878882,0.0 00122687,0.3072302875|H,3.3643875726,0.0001832585,0.0580103004|H,2.176 4109426,0.0000880164,1.403465615|O,1.6908000527,1.1450330236,-0.256279 0102|O,1.6909166527,-1.1448264878,-0.2563328874||Version=EM64W-G09RevD .01|State=1-A|HF=-500.58488|RMSD=8.125e-009|RMSF=5.787e-005|Dipole=-0. 5490514,-0.0000268,0.0425958|Quadrupole=0.3161543,-1.3378222,1.021668, 0.0000384,1.6733535,0.000044|PG=C01 [X(C9H12O2)]||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 6 minutes 36.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:57:43 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoproduct_min_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4331012937,-0.7772636735,-0.8240130288 C,0,-0.7918842275,-1.2957512189,-0.0261129932 C,0,-0.7920183894,1.2956769429,-0.0260297519 C,0,0.4330170294,0.7773697624,-0.8239672488 H,0,0.4062488845,-1.1854634725,-1.8390485069 H,0,0.4061130438,1.1856280343,-1.8389774505 C,0,-0.694643859,-0.777383738,1.4357198499 H,0,-1.5409171877,-1.1685353215,2.0091348306 H,0,0.214901423,-1.176883728,1.8960094578 C,0,-0.6947261265,0.7772255107,1.4357693032 H,0,-1.5410431744,1.1682513599,2.0092056219 H,0,0.2147746683,1.1767918873,1.8960897905 H,0,-0.8162494392,2.3892495158,-0.0485386494 H,0,-0.8159988194,-2.3893248876,-0.0486932589 C,0,-2.0137774112,0.6696804364,-0.6660782588 H,0,-2.8194414993,1.2756403805,-1.072314612 C,0,-2.0137072,-0.6698417352,-0.6661209741 H,0,-2.819308118,-1.2758595528,-1.0723964259 C,0,2.2960878882,0.000122687,0.3072302875 H,0,3.3643875726,0.0001832585,0.0580103004 H,0,2.1764109426,0.0000880164,1.403465615 O,0,1.6908000527,1.1450330236,-0.2562790102 O,0,1.6909166527,-1.1448264878,-0.2563328874 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5546 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.4281 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5541 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5541 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5147 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.4281 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.5546 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0945 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0869 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3395 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0869 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.097 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.1027 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4124 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.524 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4538 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 113.8946 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.9024 calculate D2E/DX2 analytically ! ! A5 A(4,1,23) 104.9168 calculate D2E/DX2 analytically ! ! A6 A(5,1,23) 107.1156 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 108.8417 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 109.9316 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 106.3535 calculate D2E/DX2 analytically ! ! A10 A(7,2,14) 110.7442 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 108.0653 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 112.7396 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 108.842 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 109.9317 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 106.3534 calculate D2E/DX2 analytically ! ! A16 A(10,3,13) 110.7442 calculate D2E/DX2 analytically ! ! A17 A(10,3,15) 108.0652 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 112.7395 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.524 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 111.9025 calculate D2E/DX2 analytically ! ! A21 A(1,4,22) 104.9166 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 109.4537 calculate D2E/DX2 analytically ! ! A23 A(3,4,22) 113.8949 calculate D2E/DX2 analytically ! ! A24 A(6,4,22) 107.1154 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 108.9788 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 109.0096 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 109.4864 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 106.9578 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 110.9353 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 111.4023 calculate D2E/DX2 analytically ! ! A31 A(3,10,7) 109.4864 calculate D2E/DX2 analytically ! ! A32 A(3,10,11) 108.9787 calculate D2E/DX2 analytically ! ! A33 A(3,10,12) 109.0098 calculate D2E/DX2 analytically ! ! A34 A(7,10,11) 110.9353 calculate D2E/DX2 analytically ! ! A35 A(7,10,12) 111.4023 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 106.9577 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 121.6977 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 114.4098 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 123.8865 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 114.4098 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 121.6977 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 123.8864 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 109.3618 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 109.0669 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 109.0669 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 110.4962 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 110.4959 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 108.3198 calculate D2E/DX2 analytically ! ! A49 A(4,22,19) 109.1086 calculate D2E/DX2 analytically ! ! A50 A(1,23,19) 109.1086 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -60.3321 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.2123 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 55.8742 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 176.6438 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 55.1882 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -67.1498 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,7) 56.7853 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,14) -64.6703 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,17) 172.9917 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -121.5612 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,22) 122.6309 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 121.562 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0004 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,22) -115.8075 calculate D2E/DX2 analytically ! ! D16 D(23,1,4,3) -122.6299 calculate D2E/DX2 analytically ! ! D17 D(23,1,4,6) 115.8085 calculate D2E/DX2 analytically ! ! D18 D(23,1,4,22) 0.0006 calculate D2E/DX2 analytically ! ! D19 D(2,1,23,19) -108.317 calculate D2E/DX2 analytically ! ! D20 D(4,1,23,19) 11.4384 calculate D2E/DX2 analytically ! ! D21 D(5,1,23,19) 130.5135 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -178.1908 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) -61.7862 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,10) 60.3086 calculate D2E/DX2 analytically ! ! D25 D(14,2,7,8) -57.2325 calculate D2E/DX2 analytically ! ! D26 D(14,2,7,9) 59.1722 calculate D2E/DX2 analytically ! ! D27 D(14,2,7,10) -178.7331 calculate D2E/DX2 analytically ! ! D28 D(17,2,7,8) 66.7067 calculate D2E/DX2 analytically ! ! D29 D(17,2,7,9) -176.8886 calculate D2E/DX2 analytically ! ! D30 D(17,2,7,10) -54.7938 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -58.959 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 121.9065 calculate D2E/DX2 analytically ! ! D33 D(7,2,17,15) 57.7678 calculate D2E/DX2 analytically ! ! D34 D(7,2,17,18) -121.3667 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) -179.5029 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) 1.3627 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,1) 60.3316 calculate D2E/DX2 analytically ! ! D38 D(10,3,4,6) -176.6443 calculate D2E/DX2 analytically ! ! D39 D(10,3,4,22) -56.7859 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -178.2126 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,6) -55.1885 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,22) 64.6699 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -55.8747 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,6) 67.1494 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,22) -172.9922 calculate D2E/DX2 analytically ! ! D46 D(4,3,10,7) -60.3084 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,11) 178.1911 calculate D2E/DX2 analytically ! ! D48 D(4,3,10,12) 61.7865 calculate D2E/DX2 analytically ! ! D49 D(13,3,10,7) 178.733 calculate D2E/DX2 analytically ! ! D50 D(13,3,10,11) 57.2325 calculate D2E/DX2 analytically ! ! D51 D(13,3,10,12) -59.1722 calculate D2E/DX2 analytically ! ! D52 D(15,3,10,7) 54.794 calculate D2E/DX2 analytically ! ! D53 D(15,3,10,11) -66.7066 calculate D2E/DX2 analytically ! ! D54 D(15,3,10,12) 176.8888 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -121.9064 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 58.9592 calculate D2E/DX2 analytically ! ! D57 D(10,3,15,16) 121.3666 calculate D2E/DX2 analytically ! ! D58 D(10,3,15,17) -57.7678 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) -1.3625 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) 179.503 calculate D2E/DX2 analytically ! ! D61 D(1,4,22,19) -11.4395 calculate D2E/DX2 analytically ! ! D62 D(3,4,22,19) 108.316 calculate D2E/DX2 analytically ! ! D63 D(6,4,22,19) -130.5146 calculate D2E/DX2 analytically ! ! D64 D(2,7,10,3) -0.0001 calculate D2E/DX2 analytically ! ! D65 D(2,7,10,11) 120.3135 calculate D2E/DX2 analytically ! ! D66 D(2,7,10,12) -120.6507 calculate D2E/DX2 analytically ! ! D67 D(8,7,10,3) -120.3139 calculate D2E/DX2 analytically ! ! D68 D(8,7,10,11) -0.0002 calculate D2E/DX2 analytically ! ! D69 D(8,7,10,12) 119.0355 calculate D2E/DX2 analytically ! ! D70 D(9,7,10,3) 120.6503 calculate D2E/DX2 analytically ! ! D71 D(9,7,10,11) -119.0361 calculate D2E/DX2 analytically ! ! D72 D(9,7,10,12) -0.0003 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) 0.0 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) 179.1129 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -179.1129 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,4) 137.6942 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,4) -102.0617 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,4) 19.105 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,1) -137.6938 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,1) 102.0623 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,1) -19.1045 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 0.433101 -0.777264 -0.824013 2 6 0 -0.791884 -1.295751 -0.026113 3 6 0 -0.792018 1.295677 -0.026030 4 6 0 0.433017 0.777370 -0.823967 5 1 0 0.406249 -1.185463 -1.839049 6 1 0 0.406113 1.185628 -1.838977 7 6 0 -0.694644 -0.777384 1.435720 8 1 0 -1.540917 -1.168535 2.009135 9 1 0 0.214901 -1.176884 1.896009 10 6 0 -0.694726 0.777226 1.435769 11 1 0 -1.541043 1.168251 2.009206 12 1 0 0.214775 1.176792 1.896090 13 1 0 -0.816249 2.389250 -0.048539 14 1 0 -0.815999 -2.389325 -0.048693 15 6 0 -2.013777 0.669680 -0.666078 16 1 0 -2.819441 1.275640 -1.072315 17 6 0 -2.013707 -0.669842 -0.666121 18 1 0 -2.819308 -1.275860 -1.072396 19 6 0 2.296088 0.000123 0.307230 20 1 0 3.364388 0.000183 0.058010 21 1 0 2.176411 0.000088 1.403466 22 8 0 1.690800 1.145033 -0.256279 23 8 0 1.690917 -1.144826 -0.256333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551149 0.000000 3 C 2.536686 2.591428 0.000000 4 C 1.554633 2.536688 1.551147 0.000000 5 H 1.094370 2.175873 3.298324 2.209937 0.000000 6 H 2.209938 3.298320 2.175870 1.094369 2.371092 7 C 2.525510 1.554064 2.538459 2.965647 3.478879 8 H 3.475136 2.172434 3.282543 3.963512 4.312802 9 H 2.757867 2.173086 3.289632 3.356330 3.739966 10 C 2.965645 2.538459 1.554064 2.525513 3.973503 11 H 3.963509 3.282540 2.172431 3.475136 4.913347 12 H 3.356331 3.289634 2.173088 2.757876 4.423593 13 H 3.491281 3.685150 1.094073 2.181768 4.180789 14 H 2.181768 1.094073 3.685150 3.491281 2.479626 15 C 2.847070 2.401146 1.514671 2.454247 3.267100 16 H 3.854232 3.437671 2.281569 3.299763 4.129164 17 C 2.454250 1.514670 2.401146 2.847068 2.738213 18 H 3.299767 2.281568 3.437672 3.854230 3.316647 19 C 2.314035 3.365409 3.365401 2.314034 3.095742 20 H 3.158295 4.354437 4.354432 3.158296 3.708797 21 H 2.933439 3.540292 3.540280 2.933436 3.879807 22 O 2.366295 3.489144 2.498018 1.428098 3.096198 23 O 1.428098 2.498015 3.489135 2.366296 2.038875 6 7 8 9 10 6 H 0.000000 7 C 3.973503 0.000000 8 H 4.913347 1.094524 0.000000 9 H 4.423590 1.094870 1.759479 0.000000 10 C 3.478880 1.554609 2.197902 2.204039 0.000000 11 H 4.312799 2.197902 2.336787 2.931862 1.094524 12 H 3.739975 2.204038 2.931858 2.353676 1.094870 13 H 2.479626 3.499340 4.173368 4.190686 2.194666 14 H 4.180785 2.194667 2.500098 2.512894 3.499340 15 C 2.738205 2.872571 3.280152 3.865372 2.483793 16 H 3.316636 3.875553 4.135692 4.902352 3.324653 17 C 3.267092 2.483793 2.762104 3.433409 2.872570 18 H 4.129154 3.324654 3.337909 4.245899 3.875552 19 C 3.095745 3.289754 4.357161 2.870697 3.289750 20 H 3.708804 4.356424 5.406922 3.831839 4.356423 21 H 3.879806 2.974636 3.943481 2.339953 2.974628 22 O 2.038873 3.499841 4.574789 3.493125 2.947719 23 O 3.096208 2.947703 3.946854 2.610024 3.499826 11 12 13 14 15 11 H 0.000000 12 H 1.759478 0.000000 13 H 2.500095 2.512896 0.000000 14 H 4.173366 4.190688 4.778574 0.000000 15 C 2.762100 3.433411 2.184570 3.342656 0.000000 16 H 3.337904 4.245900 2.510183 4.300413 1.086881 17 C 3.280148 3.865373 3.342656 2.184570 1.339522 18 H 4.135687 4.902353 4.300413 2.510184 2.144551 19 C 4.357157 2.870695 3.939688 3.939699 4.468845 20 H 5.406921 3.831841 4.816297 4.816302 5.467832 21 H 3.943475 2.339942 4.095415 4.095434 4.721127 22 O 3.946868 2.610048 2.806515 4.338066 3.757365 23 O 4.574774 3.493112 4.338059 2.806513 4.145490 16 17 18 19 20 16 H 0.000000 17 C 2.144552 0.000000 18 H 2.551500 1.086881 0.000000 19 C 5.449654 4.468848 5.449658 0.000000 20 H 6.414372 5.467833 6.414374 1.096984 0.000000 21 H 5.719708 4.721132 5.719715 1.102749 1.794864 22 O 4.585330 4.145493 5.183420 1.412351 2.051915 23 O 5.183417 3.757363 4.585331 1.412354 2.051917 21 22 23 21 H 0.000000 22 O 2.073998 0.000000 23 O 2.073997 2.289860 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 -0.428300 0.777311 -0.825182 2 6 0 0.797446 1.295713 -0.028395 3 6 0 0.797437 -1.295715 -0.028369 4 6 0 -0.428301 -0.777323 -0.825170 5 1 0 -0.402357 1.185531 -1.840232 6 1 0 -0.402351 -1.185560 -1.840214 7 6 0 0.701519 0.777319 1.433515 8 1 0 1.548339 1.168411 2.006162 9 1 0 -0.207582 1.176859 1.894648 10 6 0 0.701515 -0.777291 1.433530 11 1 0 1.548337 -1.168376 2.006181 12 1 0 -0.207585 -1.176817 1.894677 13 1 0 0.821587 -2.389288 -0.050924 14 1 0 0.821600 2.389286 -0.050973 15 6 0 2.018643 -0.669772 -0.669524 16 1 0 2.823900 -1.275767 -1.076513 17 6 0 2.018646 0.669750 -0.669538 18 1 0 2.823908 1.275733 -1.076539 19 6 0 -2.290290 0.000002 0.307754 20 1 0 -3.358818 0.000006 0.059514 21 1 0 -2.169608 0.000006 1.403879 22 8 0 -1.685583 -1.144929 -0.256336 23 8 0 -1.685574 1.144930 -0.256339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115094 1.1809914 1.0821775 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.809369797022 1.468904255102 -1.559367278376 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.809369797022 1.468904255102 -1.559367278376 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.809369797022 1.468904255102 -1.559367278376 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.809369797022 1.468904255102 -1.559367278376 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.506954182192 2.448542936124 -0.053658317469 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 1.506954182192 2.448542936124 -0.053658317469 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 1.506954182192 2.448542936124 -0.053658317469 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.506954182192 2.448542936124 -0.053658317469 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506937991419 -2.448546591466 -0.053609026112 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 1.506937991419 -2.448546591466 -0.053609026112 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 1.506937991419 -2.448546591466 -0.053609026112 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506937991419 -2.448546591466 -0.053609026112 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.809372376703 -1.468927181238 -1.559345571174 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.809372376703 -1.468927181238 -1.559345571174 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.809372376703 -1.468927181238 -1.559345571174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.809372376703 -1.468927181238 -1.559345571174 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.760344004170 2.240329599010 -3.477535132167 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 -0.760344004170 2.240329599010 -3.477535132167 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.760334098420 -2.240383994156 -3.477499706062 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 -0.760334098420 -2.240383994156 -3.477499706062 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.325677895224 1.468919547038 2.708951330617 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 1.325677895224 1.468919547038 2.708951330617 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 1.325677895224 1.468919547038 2.708951330617 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.325677895224 1.468919547038 2.708951330617 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 2.925937261315 2.207976915343 3.791096707732 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 2.925937261315 2.207976915343 3.791096707732 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -0.392272975518 2.223940612180 3.580366322694 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -0.392272975518 2.223940612180 3.580366322694 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.325671551150 -1.468866182016 2.708979983861 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.325671551150 -1.468866182016 2.708979983861 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.325671551150 -1.468866182016 2.708979983861 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.325671551150 -1.468866182016 2.708979983861 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.925932117693 -2.207909951871 3.791133076834 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.925932117693 -2.207909951871 3.791133076834 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.392278410066 -2.223861715128 3.580420018747 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 -0.392278410066 -2.223861715128 3.580420018747 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.552575100738 -4.515100841282 -0.096232166930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.552575100738 -4.515100841282 -0.096232166930 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.552598858025 4.515096103370 -0.096325157748 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.552598858025 4.515096103370 -0.096325157748 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 3.814682109359 -1.265685139002 -1.265217791652 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 3.814682109359 -1.265685139002 -1.265217791652 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 3.814682109359 -1.265685139002 -1.265217791652 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 3.814682109359 -1.265685139002 -1.265217791652 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 5.336398301662 -2.410850413286 -2.034315402313 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 5.336398301662 -2.410850413286 -2.034315402313 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.814688849618 1.265644918850 -1.265242678379 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 3.814688849618 1.265644918850 -1.265242678379 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 3.814688849618 1.265644918850 -1.265242678379 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.814688849618 1.265644918850 -1.265242678379 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.336411812008 2.410785697448 -2.034363658329 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 5.336411812008 2.410785697448 -2.034363658329 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.328021781820 0.000003714804 0.581570560779 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 54 SP 3 bf 142 - 145 -4.328021781820 0.000003714804 0.581570560779 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 55 SP 1 bf 146 - 149 -4.328021781820 0.000003714804 0.581570560779 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.328021781820 0.000003714804 0.581570560779 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.347246992782 0.000010849374 0.112466007638 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.347246992782 0.000010849374 0.112466007638 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.099964002060 0.000011076627 2.652946677349 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.099964002060 0.000011076627 2.652946677349 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.185290556548 -2.163602783473 -0.484404616635 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.185290556548 -2.163602783473 -0.484404616635 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.185290556548 -2.163602783473 -0.484404616635 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.185290556548 -2.163602783473 -0.484404616635 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.185272532068 2.163604582622 -0.484410990867 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.185272532068 2.163604582622 -0.484410990867 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.185272532068 2.163604582622 -0.484410990867 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.185272532068 2.163604582622 -0.484410990867 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8657517887 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoproduct_min_b3lyp.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=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879979 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 45 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-13 5.65D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 395 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48524 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99073 3.15595 4.01867 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00001 0.00000 -0.00016 0.70202 0.70278 2 2S -0.00010 0.00018 -0.00039 0.03510 0.03657 3 2PX 0.00024 -0.00021 -0.00001 -0.00041 -0.00030 4 2PY -0.00009 0.00010 0.00015 -0.00009 0.00004 5 2PZ -0.00010 0.00008 -0.00001 0.00042 0.00051 6 3S 0.00163 -0.00133 0.00126 -0.01052 -0.02626 7 3PX -0.00125 0.00072 -0.00074 -0.00038 -0.00034 8 3PY 0.00022 -0.00039 -0.00050 -0.00064 0.00514 9 3PZ 0.00051 -0.00017 0.00090 -0.00151 -0.00481 10 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 11 4YY -0.00009 0.00002 -0.00007 -0.00643 -0.00582 12 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 13 4XY 0.00006 -0.00008 0.00003 -0.00006 0.00001 14 4XZ 0.00006 -0.00006 -0.00014 -0.00009 -0.00006 15 4YZ -0.00002 0.00005 -0.00001 -0.00011 0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 18 2PX 0.00003 -0.00005 0.00000 0.00008 -0.00023 19 2PY 0.00001 0.00000 -0.00004 0.00006 0.00005 20 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 21 3S -0.00047 0.00014 -0.00126 0.00328 0.00682 22 3PX -0.00014 0.00026 0.00031 -0.00184 -0.00257 23 3PY 0.00019 -0.00003 0.00080 -0.00067 -0.00225 24 3PZ -0.00004 -0.00025 -0.00064 -0.00045 -0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 28 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 29 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 30 4YZ 0.00001 0.00000 0.00002 -0.00003 -0.00001 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 33 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 34 2PY 0.00001 0.00000 0.00004 -0.00006 0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00049 0.00010 -0.00126 0.00329 -0.00682 37 3PX 0.00016 0.00025 0.00031 -0.00184 0.00257 38 3PY 0.00019 0.00001 -0.00080 0.00067 -0.00225 39 3PZ 0.00002 -0.00026 -0.00064 -0.00045 0.00021 40 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 41 4YY 0.00003 0.00002 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 43 4XY 0.00002 0.00003 0.00003 -0.00002 0.00006 44 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 45 4YZ 0.00001 0.00000 -0.00002 0.00003 -0.00001 46 4 C 1S 0.00001 0.00000 -0.00016 0.70242 -0.70238 47 2S 0.00012 0.00017 -0.00039 0.03512 -0.03655 48 2PX -0.00026 -0.00019 -0.00001 -0.00041 0.00030 49 2PY -0.00010 -0.00009 -0.00015 0.00009 0.00004 50 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00051 51 3S -0.00174 -0.00118 0.00126 -0.01053 0.02625 52 3PX 0.00131 0.00061 -0.00074 -0.00038 0.00034 53 3PY 0.00026 0.00037 0.00050 0.00064 0.00514 54 3PZ -0.00052 -0.00012 0.00090 -0.00151 0.00480 55 4XX 0.00019 0.00011 0.00011 -0.00614 0.00587 56 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 57 4ZZ 0.00004 0.00002 -0.00005 -0.00609 0.00569 58 4XY 0.00006 0.00007 -0.00003 0.00006 0.00001 59 4XZ -0.00007 -0.00005 -0.00014 -0.00009 0.00006 60 4YZ -0.00003 -0.00004 0.00001 0.00011 0.00003 61 5 H 1S -0.00006 0.00008 0.00005 -0.00019 0.00015 62 2S 0.00002 0.00009 0.00025 0.00147 0.00095 63 6 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 64 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 65 7 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 66 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 67 2PX 0.00005 -0.00001 0.00010 0.00012 0.00015 68 2PY 0.00000 0.00003 0.00004 0.00004 -0.00004 69 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 70 3S 0.00014 0.00037 0.00102 0.00002 0.00081 71 3PX -0.00018 -0.00007 -0.00031 -0.00055 -0.00164 72 3PY -0.00008 0.00003 0.00011 -0.00016 -0.00106 73 3PZ -0.00023 -0.00004 -0.00051 -0.00019 -0.00037 74 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 75 4YY -0.00002 -0.00002 -0.00006 -0.00010 -0.00014 76 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 77 4XY 0.00001 0.00000 -0.00004 0.00002 0.00008 78 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00005 79 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 80 8 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 81 2S 0.00013 -0.00002 0.00017 0.00048 0.00100 82 9 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 83 2S 0.00009 -0.00018 -0.00016 -0.00039 -0.00046 84 10 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 85 2S 0.00000 -0.00007 -0.00012 -0.00020 0.00046 86 2PX -0.00005 -0.00001 0.00010 0.00012 -0.00015 87 2PY 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 88 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 89 3S -0.00011 0.00038 0.00102 0.00002 -0.00081 90 3PX 0.00018 -0.00008 -0.00031 -0.00055 0.00164 91 3PY -0.00009 -0.00002 -0.00011 0.00016 -0.00106 92 3PZ 0.00022 -0.00006 -0.00051 -0.00019 0.00037 93 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 94 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 95 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 96 4XY 0.00001 0.00000 0.00004 -0.00002 0.00008 97 4XZ 0.00003 0.00002 -0.00002 0.00005 -0.00005 98 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 99 11 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 100 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 101 12 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00019 102 2S -0.00010 -0.00017 -0.00016 -0.00039 0.00046 103 13 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 104 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 105 14 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 106 2S -0.00003 0.00002 -0.00026 0.00016 0.00019 107 15 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 108 2S 0.00012 0.00008 -0.00009 -0.00022 0.00022 109 2PX -0.00003 -0.00002 0.00002 0.00007 -0.00009 110 2PY -0.00001 0.00001 -0.00005 -0.00002 -0.00004 111 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 112 3S -0.00103 -0.00041 0.00015 0.00059 0.00006 113 3PX 0.00060 0.00023 -0.00033 -0.00023 0.00018 114 3PY -0.00029 0.00007 0.00029 -0.00011 0.00053 115 3PZ -0.00019 -0.00003 0.00014 0.00008 -0.00009 116 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 117 4YY 0.00003 0.00002 -0.00002 -0.00005 0.00014 118 4ZZ 0.00005 0.00005 -0.00003 -0.00011 0.00012 119 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 120 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 121 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 122 16 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 123 2S -0.00017 -0.00003 0.00018 0.00000 0.00004 124 17 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 125 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 126 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 127 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 128 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 129 3S 0.00099 -0.00050 0.00015 0.00059 -0.00006 130 3PX -0.00058 0.00028 -0.00033 -0.00023 -0.00018 131 3PY -0.00029 -0.00005 -0.00029 0.00011 0.00053 132 3PZ 0.00019 -0.00005 0.00014 0.00008 0.00009 133 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 134 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 135 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 136 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 137 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 138 4YZ 0.00001 0.00000 0.00000 0.00006 0.00003 139 18 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 140 2S 0.00017 -0.00005 0.00018 0.00000 -0.00004 141 19 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 142 2S 0.00002 0.00040 0.04869 -0.00066 0.00000 143 2PX 0.00001 0.00018 0.00080 -0.00003 0.00000 144 2PY -0.00043 0.00002 0.00000 0.00000 -0.00016 145 2PZ -0.00001 -0.00021 -0.00055 -0.00008 0.00000 146 3S -0.00013 -0.00297 -0.01388 0.00267 0.00000 147 3PX -0.00002 -0.00054 -0.00080 0.00169 0.00000 148 3PY 0.00121 -0.00005 0.00000 0.00000 -0.00002 149 3PZ 0.00003 0.00067 -0.00020 -0.00042 0.00000 150 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 151 4YY 0.00002 0.00037 -0.00871 -0.00002 0.00000 152 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 153 4XY -0.00012 0.00001 0.00000 0.00000 -0.00001 154 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 155 4YZ 0.00015 -0.00001 0.00000 0.00000 -0.00004 156 20 H 1S 0.00001 0.00017 -0.00018 -0.00001 0.00000 157 2S 0.00001 0.00012 0.00230 0.00035 0.00000 158 21 H 1S 0.00001 0.00013 -0.00003 -0.00017 0.00000 159 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 160 22 O 1S 0.73219 0.67033 -0.00008 -0.00007 0.00019 161 2S 0.01893 0.01740 -0.00003 -0.00010 0.00066 162 2PX 0.00024 0.00022 0.00010 -0.00009 0.00006 163 2PY 0.00062 0.00054 -0.00002 0.00001 0.00002 164 2PZ 0.00004 0.00006 -0.00006 0.00005 0.00000 165 3S 0.00990 0.00892 0.00133 0.00109 -0.00555 166 3PX 0.00034 0.00019 -0.00062 0.00055 -0.00151 167 3PY 0.00024 0.00037 -0.00027 -0.00042 -0.00060 168 3PZ -0.00007 -0.00008 0.00032 -0.00027 0.00005 169 4XX -0.00611 -0.00556 -0.00018 -0.00036 0.00054 170 4YY -0.00610 -0.00565 -0.00050 -0.00005 0.00049 171 4ZZ -0.00609 -0.00555 0.00000 -0.00017 0.00042 172 4XY 0.00001 0.00000 0.00016 -0.00008 0.00010 173 4XZ 0.00001 0.00004 0.00017 0.00022 -0.00029 174 4YZ -0.00002 -0.00002 -0.00022 0.00002 -0.00009 175 23 O 1S -0.67033 0.73219 -0.00008 -0.00007 -0.00019 176 2S -0.01732 0.01900 -0.00003 -0.00010 -0.00066 177 2PX -0.00022 0.00024 0.00010 -0.00009 -0.00006 178 2PY 0.00057 -0.00059 0.00002 -0.00001 0.00002 179 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 180 3S -0.00908 0.00975 0.00133 0.00108 0.00555 181 3PX -0.00032 0.00022 -0.00062 0.00055 0.00151 182 3PY 0.00021 -0.00039 0.00027 0.00042 -0.00060 183 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 184 4XX 0.00560 -0.00608 -0.00018 -0.00036 -0.00054 185 4YY 0.00558 -0.00617 -0.00050 -0.00005 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-0.024581 0.000201 0.002526 2 C 0.345633 -0.030500 -0.033509 -0.039856 0.001613 0.001503 3 C -0.039856 0.001613 0.001503 0.345633 -0.030500 -0.033509 4 C -0.024581 0.000201 0.002526 -0.025786 0.004510 -0.009894 5 H 0.006121 -0.000159 0.000255 0.000110 0.000008 -0.000040 6 H 0.000110 0.000008 -0.000040 0.006121 -0.000159 0.000255 7 C 5.086300 0.368588 0.362107 0.357692 -0.030335 -0.032809 8 H 0.368588 0.591211 -0.035696 -0.030335 -0.010652 0.004162 9 H 0.362107 -0.035696 0.587262 -0.032808 0.004162 -0.009996 10 C 0.357692 -0.030335 -0.032808 5.086300 0.368588 0.362107 11 H -0.030335 -0.010652 0.004162 0.368588 0.591211 -0.035696 12 H -0.032809 0.004162 -0.009996 0.362107 -0.035696 0.587263 13 H 0.005162 -0.000145 -0.000134 -0.040577 -0.002393 -0.001200 14 H -0.040577 -0.002393 -0.001200 0.005162 -0.000145 -0.000134 15 C -0.033367 0.002125 0.000880 -0.025714 -0.004798 0.005132 16 H -0.000176 -0.000003 0.000019 0.003483 0.000493 -0.000181 17 C -0.025714 -0.004798 0.005132 -0.033367 0.002125 0.000880 18 H 0.003483 0.000493 -0.000181 -0.000176 -0.000003 0.000019 19 C 0.000601 0.000015 -0.000480 0.000601 0.000015 -0.000480 20 H 0.000148 -0.000002 0.000119 0.000148 -0.000002 0.000119 21 H -0.001133 0.000022 0.000190 -0.001133 0.000022 0.000190 22 O 0.000883 -0.000019 -0.000389 -0.001634 0.000158 0.009463 23 O -0.001634 0.000158 0.009463 0.000883 -0.000019 -0.000389 13 14 15 16 17 18 1 C 0.005516 -0.036973 -0.017402 0.000008 -0.033693 0.002220 2 C -0.000011 0.370090 -0.051474 0.005506 0.345817 -0.041981 3 C 0.370090 -0.000011 0.345816 -0.041981 -0.051474 0.005506 4 C -0.036973 0.005516 -0.033693 0.002220 -0.017402 0.000008 5 H -0.000168 -0.004994 0.001584 0.000010 0.002431 0.000333 6 H -0.004994 -0.000168 0.002431 0.000333 0.001584 0.000010 7 C 0.005162 -0.040577 -0.033367 -0.000176 -0.025714 0.003483 8 H -0.000145 -0.002393 0.002125 -0.000003 -0.004798 0.000493 9 H -0.000134 -0.001200 0.000880 0.000019 0.005132 -0.000181 10 C -0.040577 0.005162 -0.025714 0.003483 -0.033367 -0.000176 11 H -0.002393 -0.000145 -0.004798 0.000493 0.002125 -0.000003 12 H -0.001200 -0.000134 0.005132 -0.000181 0.000880 0.000019 13 H 0.610101 0.000000 -0.035311 -0.005881 0.006776 -0.000131 14 H 0.000000 0.610101 0.006776 -0.000131 -0.035311 -0.005881 15 C -0.035311 0.006776 4.978397 0.366283 0.654522 -0.047069 16 H -0.005881 -0.000131 0.366283 0.592960 -0.047069 -0.006582 17 C 0.006776 -0.035311 0.654522 -0.047069 4.978394 0.366283 18 H -0.000131 -0.005881 -0.047069 -0.006582 0.366283 0.592960 19 C -0.000360 -0.000360 -0.000127 0.000001 -0.000127 0.000001 20 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 21 H 0.000073 0.000073 -0.000110 0.000000 -0.000110 0.000000 22 O 0.000839 -0.000074 0.002474 -0.000051 0.000846 0.000003 23 O -0.000074 0.000839 0.000846 0.000003 0.002474 -0.000051 19 20 21 22 23 1 C -0.057772 0.002830 0.002012 -0.032038 0.227049 2 C 0.001076 -0.000426 0.002675 -0.001098 -0.045177 3 C 0.001076 -0.000426 0.002675 -0.045177 -0.001099 4 C -0.057772 0.002830 0.002012 0.227049 -0.032038 5 H 0.005694 0.000248 -0.000608 0.002697 -0.042461 6 H 0.005694 0.000248 -0.000608 -0.042461 0.002697 7 C 0.000601 0.000148 -0.001133 0.000883 -0.001634 8 H 0.000015 -0.000002 0.000022 -0.000019 0.000158 9 H -0.000480 0.000119 0.000190 -0.000389 0.009463 10 C 0.000601 0.000148 -0.001133 -0.001634 0.000883 11 H 0.000015 -0.000002 0.000022 0.000158 -0.000019 12 H -0.000480 0.000119 0.000190 0.009463 -0.000389 13 H -0.000360 -0.000002 0.000073 0.000839 -0.000074 14 H -0.000360 -0.000002 0.000073 -0.000074 0.000839 15 C -0.000127 0.000015 -0.000110 0.002474 0.000846 16 H 0.000001 0.000000 0.000000 -0.000051 0.000003 17 C -0.000127 0.000015 -0.000110 0.000846 0.002474 18 H 0.000001 0.000000 0.000000 0.000003 -0.000051 19 C 4.641961 0.373222 0.352789 0.264209 0.264207 20 H 0.373222 0.617888 -0.073481 -0.033600 -0.033600 21 H 0.352789 -0.073481 0.701782 -0.053405 -0.053406 22 O 0.264209 -0.033600 -0.053405 8.257472 -0.048508 23 O 0.264207 -0.033600 -0.053406 -0.048508 8.257475 Mulliken charges: 1 1 C 0.126687 2 C -0.148797 3 C -0.148796 4 C 0.126688 5 H 0.141225 6 H 0.141225 7 C -0.280860 8 H 0.141595 9 H 0.150712 10 C -0.280860 11 H 0.141596 12 H 0.150711 13 H 0.129801 14 H 0.129801 15 C -0.118214 16 H 0.130734 17 C -0.118213 18 H 0.130734 19 C 0.206315 20 H 0.143710 21 H 0.119481 22 O -0.507637 23 O -0.507638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267912 2 C -0.018996 3 C -0.018996 4 C 0.267913 7 C 0.011448 10 C 0.011447 15 C 0.012520 17 C 0.012521 19 C 0.469506 22 O -0.507637 23 O -0.507638 APT charges: 1 1 C 0.439905 2 C 0.045597 3 C 0.045597 4 C 0.439906 5 H -0.066551 6 H -0.066550 7 C 0.072401 8 H -0.039032 9 H -0.023014 10 C 0.072401 11 H -0.039032 12 H -0.023016 13 H -0.046242 14 H -0.046242 15 C -0.029107 16 H 0.006839 17 C -0.029106 18 H 0.006839 19 C 0.841405 20 H -0.075984 21 H -0.105721 22 O -0.690647 23 O -0.690646 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.373354 2 C -0.000645 3 C -0.000646 4 C 0.373357 7 C 0.010354 10 C 0.010353 15 C -0.022268 17 C -0.022267 19 C 0.659701 22 O -0.690647 23 O -0.690646 Electronic spatial extent (au): = 1323.8324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0226 YYY= -0.0001 ZZZ= -2.8513 XYY= 8.7964 XXY= 0.0001 XXZ= 1.5950 XZZ= -5.9706 YZZ= 0.0000 YYZ= -2.2180 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6933 YYYY= -446.1382 ZZZZ= -383.2123 XXXY= -0.0003 XXXZ= -18.3465 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 7.7476 ZZZY= -0.0001 XXYY= -234.1620 XXZZ= -209.6004 YYZZ= -135.8001 XXYZ= 0.0000 YYXZ= -4.0965 ZZXY= 0.0001 N-N= 6.768657517887D+02 E-N=-2.518923719867D+03 KE= 4.960157502141D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082180 2.272904 13 O -0.991858 2.736008 14 O -0.862673 1.369833 15 O -0.752367 1.586285 16 O -0.749561 1.504887 17 O -0.741182 1.507964 18 O -0.641570 1.710404 19 O -0.618471 1.581065 20 O -0.592237 1.505137 21 O -0.587800 1.480911 22 O -0.527941 1.019408 23 O -0.509547 1.090733 24 O -0.497701 1.537377 25 O -0.485262 1.473040 26 O -0.448348 1.147939 27 O -0.437964 1.530525 28 O -0.433314 1.390932 29 O -0.405296 1.380798 30 O -0.405045 1.341063 31 O -0.394953 1.177187 32 O -0.386049 1.201119 33 O -0.376009 1.489380 34 O -0.351925 1.595995 35 O -0.335971 2.232312 36 O -0.323676 1.652728 37 O -0.307108 1.458553 38 O -0.299960 1.564031 39 O -0.262197 2.081980 40 O -0.261261 1.597137 41 O -0.237735 1.751462 42 V 0.012001 1.420131 43 V 0.081308 0.928635 44 V 0.101525 1.057231 45 V 0.109085 0.991363 46 V 0.130886 1.874979 47 V 0.135916 1.155891 48 V 0.140623 1.546466 49 V 0.144994 1.066045 50 V 0.154700 1.194901 51 V 0.171914 1.351369 52 V 0.173280 1.563184 53 V 0.176101 1.276551 54 V 0.202035 1.723144 55 V 0.205303 1.205821 56 V 0.210667 1.601312 57 V 0.220244 1.666754 58 V 0.223653 1.690857 59 V 0.227627 1.186326 60 V 0.239906 1.564316 61 V 0.246746 1.897536 62 V 0.255220 1.660884 63 V 0.280588 1.671456 64 V 0.317097 2.495802 65 V 0.345306 1.893890 66 V 0.398421 2.188069 67 V 0.422391 2.115050 68 V 0.487673 1.683417 69 V 0.500292 1.874996 70 V 0.516241 1.797111 71 V 0.538632 1.935794 72 V 0.552039 2.649891 73 V 0.555047 2.022785 74 V 0.564200 2.301587 75 V 0.595793 2.315351 76 V 0.595977 2.435892 77 V 0.611269 2.342545 78 V 0.622505 2.207558 79 V 0.635243 2.521467 80 V 0.640669 2.283235 81 V 0.667165 2.358621 82 V 0.675206 2.460638 83 V 0.678650 2.701706 84 V 0.710876 2.371465 85 V 0.711420 2.257604 86 V 0.768238 2.206848 87 V 0.784684 2.153918 88 V 0.807885 2.693038 89 V 0.810954 2.249249 90 V 0.825024 2.395171 91 V 0.831579 2.609377 92 V 0.845348 2.784489 93 V 0.848272 2.792928 94 V 0.852546 2.492529 95 V 0.864613 2.688591 96 V 0.867536 2.607173 97 V 0.880279 2.586381 98 V 0.899000 2.533278 99 V 0.916036 2.689563 100 V 0.920730 2.403188 101 V 0.933709 2.518231 102 V 0.940891 2.862089 103 V 0.948589 2.797675 104 V 0.963654 2.540160 105 V 1.026825 2.599959 106 V 1.032056 2.802271 107 V 1.087934 2.312702 108 V 1.106550 2.872541 109 V 1.112244 3.112490 110 V 1.160048 2.386146 111 V 1.174792 2.557223 112 V 1.198248 2.562494 113 V 1.213516 2.288456 114 V 1.256049 2.482535 115 V 1.304691 2.609014 116 V 1.330205 2.550717 117 V 1.373056 2.938936 118 V 1.392208 2.868382 119 V 1.485235 2.626409 120 V 1.488909 2.678650 121 V 1.532445 2.725638 122 V 1.583312 2.743487 123 V 1.608995 2.758655 124 V 1.626639 2.900421 125 V 1.638737 2.834852 126 V 1.671436 2.897498 127 V 1.699201 2.985530 128 V 1.712287 3.009318 129 V 1.743286 2.988668 130 V 1.766139 3.038816 131 V 1.771460 3.106085 132 V 1.781175 3.047473 133 V 1.835459 3.347837 134 V 1.837235 3.057165 135 V 1.871273 3.326237 136 V 1.905990 3.274545 137 V 1.925468 3.387346 138 V 1.932740 3.290489 139 V 1.997073 3.524931 140 V 2.011355 3.877216 141 V 2.014800 3.693331 142 V 2.021784 3.390631 143 V 2.051475 3.637635 144 V 2.056797 3.502483 145 V 2.072634 3.515839 146 V 2.096436 3.527804 147 V 2.124975 3.542158 148 V 2.129599 3.629513 149 V 2.187380 3.452644 150 V 2.210562 3.741693 151 V 2.216165 3.874012 152 V 2.244084 3.805980 153 V 2.263054 3.674965 154 V 2.310618 3.759562 155 V 2.366546 3.767897 156 V 2.373210 3.814513 157 V 2.391230 3.785356 158 V 2.412334 3.733809 159 V 2.441145 4.009335 160 V 2.463031 3.895657 161 V 2.468383 3.929045 162 V 2.488339 3.944731 163 V 2.544568 3.988170 164 V 2.572867 4.036109 165 V 2.623860 4.313208 166 V 2.669988 4.162920 167 V 2.676457 4.200247 168 V 2.695469 4.183635 169 V 2.706657 4.236211 170 V 2.726970 4.238463 171 V 2.777134 4.474570 172 V 2.821745 4.340481 173 V 2.825682 4.374269 174 V 2.868959 4.647960 175 V 2.898676 4.626147 176 V 2.926774 4.663695 177 V 2.990725 4.591572 178 V 3.155953 5.126536 179 V 4.018668 10.853960 180 V 4.174555 10.154312 181 V 4.213961 10.609864 182 V 4.268065 10.215049 183 V 4.274132 10.388654 184 V 4.414559 10.638123 185 V 4.428032 10.558999 186 V 4.560062 10.554820 187 V 4.564672 10.637065 188 V 4.712800 11.132483 189 V 5.031565 12.107950 Total kinetic energy from orbitals= 4.960157502141D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.746 0.000 114.203 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0967 -1.7893 -0.0005 0.0005 0.0006 6.7237 Low frequencies --- 109.2998 159.6008 236.6426 Diagonal vibrational polarizability: 12.0955685 3.4685968 9.7947673 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.2980 159.5988 236.6419 Red. masses -- 5.2673 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8248 4.4604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 5 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 6 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 7 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 8 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 9 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 10 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 11 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 12 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 13 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 14 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 15 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 16 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 17 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 18 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 19 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 20 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 21 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 22 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 23 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 4 5 6 A A A Frequencies -- 250.4032 349.9551 366.8614 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3646 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 2 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 5 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 6 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 7 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 8 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 9 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 10 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 11 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 12 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 13 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 14 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 15 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 16 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 17 6 -0.01 0.03 -0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 18 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 19 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 20 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 21 1 0.00 0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 22 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 23 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 7 8 9 A A A Frequencies -- 397.2790 489.1165 584.4440 Red. masses -- 4.5427 4.1550 4.1200 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4111 1.9172 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 0.09 0.03 0.00 2 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 0.10 -0.04 0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 0.09 0.09 0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 5 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 6 1 0.18 0.07 0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 7 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 8 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 9 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 10 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 11 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 12 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 13 1 0.02 -0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 14 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 0.09 0.10 0.12 15 6 0.14 -0.02 0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 16 1 0.26 0.01 0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 17 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 18 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 19 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 20 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 21 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 22 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 23 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 10 11 12 A A A Frequencies -- 621.1117 638.8540 717.0255 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3722 4.0468 37.2628 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 2 6 -0.02 -0.03 0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 0.02 -0.03 -0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.05 -0.05 -0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 5 1 0.20 0.07 0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 6 1 -0.20 0.07 -0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 7 6 -0.01 0.11 0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 8 1 -0.07 0.09 0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 9 1 -0.07 0.04 0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 10 6 0.01 0.11 -0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 11 1 0.07 0.09 -0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 12 1 0.07 0.04 -0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 13 1 0.02 -0.03 0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 14 1 -0.02 -0.03 -0.05 0.10 0.29 -0.04 0.03 0.03 0.03 15 6 0.16 -0.06 0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 16 1 0.31 0.02 0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 17 6 -0.16 -0.06 -0.14 -0.14 0.01 0.07 0.04 0.00 0.12 18 1 -0.31 0.02 -0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 19 6 0.00 0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 20 1 0.00 0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 21 1 0.00 0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 22 8 -0.04 -0.02 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 23 8 0.04 -0.02 -0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 743.9998 793.4614 797.3702 Red. masses -- 9.8955 5.1447 3.9113 Frc consts -- 3.2272 1.9084 1.4652 IR Inten -- 0.2184 5.1108 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 2 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 3 6 -0.04 0.04 -0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 4 6 0.12 0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 5 1 0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 6 1 0.03 0.05 0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 7 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 8 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 9 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 10 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 11 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 12 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 13 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 14 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 0.20 0.20 -0.04 15 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 16 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 17 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 18 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 19 6 -0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 20 1 -0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 21 1 -0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 0.05 22 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 23 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 16 17 18 A A A Frequencies -- 832.7693 835.2470 870.3122 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4246 4.5307 7.1573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 2 6 0.02 -0.05 0.02 0.00 0.11 -0.03 -0.04 0.02 -0.10 3 6 0.02 0.05 0.02 0.00 0.11 0.03 -0.04 -0.02 -0.10 4 6 -0.02 0.00 -0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 5 1 0.01 0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 6 1 0.01 -0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 7 6 0.10 -0.05 -0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 8 1 -0.23 0.28 0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 9 1 -0.19 -0.34 -0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 10 6 0.10 0.05 -0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 11 1 -0.23 -0.28 0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 12 1 -0.19 0.34 -0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 13 1 0.00 0.05 0.07 0.03 0.11 0.13 -0.19 -0.02 -0.38 14 1 0.00 -0.05 0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 15 6 -0.06 0.01 0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 16 1 -0.07 0.01 0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 17 6 -0.06 -0.01 0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 18 1 -0.07 -0.01 0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 20 1 0.00 0.00 0.01 0.00 -0.10 0.00 0.02 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 22 8 0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 23 8 0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 19 20 21 A A A Frequencies -- 952.4218 962.5355 964.1255 Red. masses -- 2.2591 2.4479 1.3996 Frc consts -- 1.2074 1.3362 0.7665 IR Inten -- 14.9579 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.12 0.02 -0.01 -0.01 0.02 0.01 0.02 2 6 -0.08 0.04 -0.02 0.13 -0.11 -0.05 -0.03 -0.01 0.01 3 6 0.08 0.04 0.02 0.13 0.11 -0.05 0.03 -0.01 -0.01 4 6 0.01 0.00 -0.12 0.02 0.01 -0.01 -0.02 0.01 -0.02 5 1 -0.07 0.18 0.19 0.02 0.02 0.01 0.04 0.05 0.03 6 1 0.07 0.18 -0.19 0.02 -0.02 0.01 -0.04 0.05 -0.03 7 6 -0.05 -0.01 -0.02 -0.01 0.08 0.01 -0.04 0.01 -0.02 8 1 0.04 0.00 -0.17 0.09 -0.07 -0.04 0.05 0.02 -0.15 9 1 0.03 -0.06 0.18 0.06 0.37 -0.10 0.03 0.01 0.12 10 6 0.05 -0.01 0.02 -0.01 -0.08 0.01 0.04 0.01 0.02 11 1 -0.04 0.00 0.17 0.09 0.07 -0.04 -0.05 0.02 0.15 12 1 -0.03 -0.06 -0.18 0.06 -0.37 -0.10 -0.03 0.01 -0.12 13 1 0.25 0.05 0.02 0.41 0.12 -0.24 0.10 0.00 -0.05 14 1 -0.25 0.05 -0.02 0.41 -0.12 -0.24 -0.10 0.00 0.05 15 6 -0.07 -0.02 0.08 -0.14 0.04 0.07 -0.09 0.00 -0.07 16 1 -0.35 -0.22 -0.19 -0.14 0.05 0.10 0.20 -0.08 0.62 17 6 0.07 -0.02 -0.08 -0.14 -0.04 0.07 0.09 0.00 0.07 18 1 0.35 -0.22 0.19 -0.14 -0.05 0.10 -0.20 -0.08 -0.62 19 6 0.00 0.15 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 20 1 0.00 0.26 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 21 1 0.00 0.07 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 22 8 0.01 -0.07 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 23 8 -0.01 -0.07 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.5928 999.4948 1025.1734 Red. masses -- 2.7320 4.8963 4.5443 Frc consts -- 1.5700 2.8819 2.8139 IR Inten -- 37.0459 16.5787 10.8236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 2 6 0.05 0.08 -0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 -0.05 0.08 0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 5 1 -0.27 -0.01 0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 6 1 0.27 -0.01 -0.06 0.34 0.06 -0.10 -0.30 -0.20 -0.07 7 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 8 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 9 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 10 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 11 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 12 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 13 1 -0.20 0.08 0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 14 1 0.20 0.08 -0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 15 6 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 16 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 17 6 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 18 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 19 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 20 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 21 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 22 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 23 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 25 26 27 A A A Frequencies -- 1029.8076 1052.1493 1066.6778 Red. masses -- 2.4747 2.1470 3.1890 Frc consts -- 1.5463 1.4003 2.1378 IR Inten -- 8.0649 1.0822 11.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 0.01 0.07 0.05 0.07 0.16 -0.05 -0.07 2 6 -0.08 -0.05 0.07 0.01 -0.05 -0.16 0.10 0.00 0.02 3 6 -0.08 0.05 0.07 -0.01 -0.05 0.16 -0.10 0.00 -0.02 4 6 0.05 -0.10 0.01 -0.07 0.05 -0.07 -0.16 -0.05 0.07 5 1 0.12 0.41 0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 6 1 0.12 -0.41 0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 7 6 0.01 0.18 -0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 8 1 -0.01 0.36 -0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 9 1 -0.03 0.15 -0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 10 6 0.01 -0.18 -0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 11 1 -0.01 -0.36 -0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 12 1 -0.03 -0.15 -0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 13 1 -0.04 0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 14 1 -0.04 -0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 15 6 0.04 -0.01 -0.03 0.00 0.04 -0.03 0.04 0.02 0.02 16 1 -0.06 -0.20 0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 17 6 0.04 0.01 -0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 18 1 -0.06 0.20 0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 19 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 20 1 0.02 0.00 -0.04 0.00 0.01 0.00 0.00 -0.06 0.00 21 1 -0.04 0.00 0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 22 8 -0.02 0.02 0.01 0.00 0.01 0.02 0.11 -0.05 -0.07 23 8 -0.02 -0.02 0.01 0.00 0.01 -0.02 -0.11 -0.05 0.07 28 29 30 A A A Frequencies -- 1092.5891 1117.5061 1138.1755 Red. masses -- 2.8447 2.7904 2.1704 Frc consts -- 2.0008 2.0531 1.6566 IR Inten -- 24.3468 12.6045 130.2505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 -0.08 0.04 0.02 2 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 -0.02 0.01 0.01 3 6 0.06 -0.03 0.16 0.09 -0.01 0.01 -0.02 -0.01 0.01 4 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 -0.08 -0.04 0.02 5 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 -0.02 -0.27 -0.11 6 1 0.00 0.18 -0.08 -0.13 0.22 0.04 -0.02 0.27 -0.11 7 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 0.02 -0.01 8 1 0.02 -0.11 0.08 -0.10 0.12 0.27 -0.02 0.14 -0.07 9 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 -0.01 -0.06 0.06 10 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 -0.01 11 1 0.02 0.11 0.08 0.10 0.12 -0.27 -0.02 -0.14 -0.07 12 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 -0.01 0.06 0.06 13 1 -0.26 -0.04 0.24 0.40 0.00 0.04 0.29 -0.01 0.15 14 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 0.29 0.01 0.15 15 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 -0.01 -0.01 16 1 0.18 0.17 0.05 -0.03 -0.08 0.01 -0.13 -0.27 0.08 17 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 0.01 -0.01 18 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 -0.13 0.27 0.08 19 6 -0.02 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.19 20 1 -0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 -0.24 21 1 0.10 0.00 -0.03 0.00 -0.11 0.00 -0.40 0.00 0.21 22 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 0.09 -0.03 -0.09 23 8 0.04 0.02 0.00 -0.07 -0.04 0.05 0.09 0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0888 1169.3511 1191.2099 Red. masses -- 1.2975 1.0812 2.0012 Frc consts -- 1.0200 0.8711 1.6731 IR Inten -- 26.5424 8.3645 111.0272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.03 0.02 0.01 0.00 0.05 -0.05 -0.03 2 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 0.02 0.01 0.02 3 6 -0.01 0.02 -0.03 -0.01 0.02 -0.02 0.02 -0.01 0.02 4 6 -0.02 -0.04 0.03 0.02 -0.01 0.00 0.05 0.05 -0.03 5 1 0.04 0.23 0.11 -0.07 -0.23 -0.10 -0.07 -0.18 -0.08 6 1 0.04 -0.23 0.11 -0.07 0.23 -0.10 -0.07 0.18 -0.08 7 6 0.00 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 8 1 0.00 -0.05 0.04 0.01 0.34 -0.25 0.01 0.04 -0.04 9 1 0.01 0.11 -0.08 -0.01 0.01 0.02 0.00 0.04 -0.04 10 6 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.05 0.04 0.01 -0.34 -0.25 0.01 -0.04 -0.04 12 1 0.01 -0.11 -0.08 -0.01 -0.01 0.02 0.00 -0.04 -0.04 13 1 -0.24 0.02 -0.02 0.15 0.02 0.32 0.00 -0.01 0.09 14 1 -0.24 -0.02 -0.02 0.15 -0.02 0.32 0.00 0.01 0.09 15 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 16 1 0.22 0.43 -0.14 0.16 0.30 -0.08 -0.05 -0.10 0.04 17 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 18 1 0.22 -0.43 -0.14 0.16 -0.30 -0.08 -0.05 0.10 0.04 19 6 0.02 0.00 0.09 -0.01 0.00 -0.03 0.21 0.00 0.04 20 1 0.11 0.00 -0.26 -0.04 0.00 0.09 0.36 0.00 -0.62 21 1 -0.29 0.00 0.12 0.09 0.00 -0.04 -0.49 0.00 0.13 22 8 0.02 -0.01 -0.04 -0.01 0.01 0.01 -0.11 0.00 0.02 23 8 0.02 0.01 -0.04 -0.01 -0.01 0.01 -0.11 0.00 0.02 34 35 36 A A A Frequencies -- 1208.3880 1219.2541 1268.6877 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3827 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 2 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 3 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 0.01 4 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 5 1 -0.06 -0.05 -0.02 -0.02 -0.07 -0.03 0.05 -0.15 -0.03 6 1 -0.06 0.05 -0.02 0.02 -0.07 0.03 -0.05 -0.15 0.03 7 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 8 1 0.01 -0.02 0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 9 1 0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 10 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 11 1 0.01 0.02 0.05 -0.01 0.01 0.01 0.04 0.39 0.10 12 1 0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 13 1 -0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 -0.01 -0.06 14 1 -0.20 0.03 0.31 0.00 0.00 0.04 0.34 -0.01 0.06 15 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 16 1 -0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 17 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 18 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 19 6 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 20 1 -0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.03 0.00 21 1 0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 0.01 0.00 22 8 0.00 0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1732 1303.4492 1326.1231 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0148 0.5971 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 2 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 3 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 4 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 5 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 6 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 7 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 8 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 9 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 10 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 11 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 12 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 13 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 14 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 15 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 16 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 17 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 18 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 20 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 22 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 23 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 40 41 42 A A A Frequencies -- 1338.2116 1348.1800 1372.8882 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 2 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 3 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 4 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 5 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.19 6 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 7 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 8 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 9 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.20 10 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 11 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 12 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.20 13 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 0.47 -0.04 0.00 14 1 0.34 0.00 0.04 0.14 0.00 0.35 0.47 0.04 0.00 15 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 16 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 17 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 18 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 21 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 22 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 23 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 43 44 45 A A A Frequencies -- 1379.6298 1394.4748 1397.2942 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2752 0.2830 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 2 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 4 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 5 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 6 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 7 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 8 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 9 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 10 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 11 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 12 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 13 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 14 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 15 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 16 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 17 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 18 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 21 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 22 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 23 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1410.5444 1458.1008 1523.1327 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2596 1.1218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 2 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 3 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 4 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 5 1 0.35 0.20 0.07 -0.18 0.08 0.03 0.01 0.00 0.00 6 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 -0.01 0.00 0.00 7 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 8 1 0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 -0.24 -0.28 9 1 0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 -0.32 10 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 11 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 -0.24 0.28 12 1 -0.01 0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 0.32 13 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 0.01 0.01 14 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 0.01 -0.01 15 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.20 0.42 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 17 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.20 0.42 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 19 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 20 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 22 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9183 1590.5955 1688.6075 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4808 4.9320 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 5 1 0.03 0.00 0.00 0.01 0.00 0.01 0.04 0.03 0.00 6 1 0.03 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 0.00 7 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 8 1 0.32 -0.24 -0.27 -0.05 0.03 0.04 0.04 0.00 -0.05 9 1 -0.29 -0.26 -0.31 0.05 0.05 0.04 -0.04 -0.01 -0.06 10 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 11 1 0.32 0.24 -0.27 -0.05 -0.03 0.04 0.04 0.00 -0.05 12 1 -0.29 0.26 -0.31 0.05 -0.05 0.04 -0.04 0.01 -0.06 13 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 14 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 0.13 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 16 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 18 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 19 6 0.01 0.00 -0.01 0.07 0.00 -0.05 0.00 0.00 0.00 20 1 -0.02 0.00 0.11 -0.13 0.00 0.67 0.00 0.00 0.00 21 1 -0.11 0.00 0.02 -0.70 0.00 0.07 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3849 3066.3893 3068.2366 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8762 6.0786 IR Inten -- 101.8233 16.5047 90.0670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 0.01 5 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 0.04 -0.10 6 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 -0.04 -0.10 7 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 0.02 0.01 0.01 9 1 -0.01 0.00 0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.40 -0.17 0.26 0.02 -0.01 0.01 12 1 -0.01 0.00 0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 14 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 20 1 0.18 0.00 0.07 0.00 0.00 0.00 0.94 0.00 0.24 21 1 -0.14 0.00 -0.97 0.00 0.00 0.00 0.01 0.00 0.17 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4841 3076.0708 3087.0852 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7475 33.6992 75.0399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 2 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 5 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 6 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 7 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 8 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 9 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 10 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 11 1 -0.06 0.03 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 12 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 13 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 14 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.8702 3099.6145 3100.3823 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2331 0.2002 5.4725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 5 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 6 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 7 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 8 1 0.05 0.02 0.03 0.37 0.17 0.26 -0.09 -0.04 -0.06 9 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 10 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 11 1 -0.05 0.02 -0.03 -0.37 0.17 -0.26 -0.09 0.04 -0.06 12 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 13 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 14 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0283 3183.2240 3205.5145 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4645 8.3745 31.6065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 7 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 14 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 15 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 16 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 17 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 18 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.207431528.157781667.69431 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08218 Zero-point vibrational energy 525834.0 (Joules/Mol) 125.67735 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.26 229.63 340.47 360.27 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.17 1201.73 1252.18 1370.32 1384.87 1387.16 1420.92 1438.05 1474.99 1481.66 1513.81 1534.71 1571.99 1607.84 1637.58 1661.91 1682.43 1713.88 1738.60 1754.23 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.98 2006.34 2010.39 2029.46 2097.88 2191.45 2217.03 2288.51 2429.53 4290.98 4411.84 4414.50 4422.05 4425.77 4441.62 4454.26 4459.65 4460.75 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848585D-77 -77.071305 -177.463238 Total V=0 0.112389D+16 15.050722 34.655569 Vib (Bot) 0.212657D-90 -90.672319 -208.780731 Vib (Bot) 1 0.187416D+01 0.272807 0.628162 Vib (Bot) 2 0.126687D+01 0.102731 0.236547 Vib (Bot) 3 0.829858D+00 -0.080996 -0.186501 Vib (Bot) 4 0.779281D+00 -0.108306 -0.249384 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640128 Vib (Bot) 6 0.497321D+00 -0.303363 -0.698519 Vib (Bot) 7 0.449535D+00 -0.347237 -0.799542 Vib (Bot) 8 0.339252D+00 -0.469478 -1.081012 Vib (Bot) 9 0.259569D+00 -0.585748 -1.348734 Vib (V=0) 0.281649D+02 1.449708 3.338076 Vib (V=0) 1 0.243971D+01 0.387339 0.891880 Vib (V=0) 2 0.186197D+01 0.269972 0.621633 Vib (V=0) 3 0.146885D+01 0.166976 0.384478 Vib (V=0) 4 0.142589D+01 0.154087 0.354799 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120522D+01 0.081065 0.186658 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099147 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541296D+06 5.733435 13.201722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051194 -0.000086710 -0.000019746 2 6 -0.000070769 0.000032778 -0.000026511 3 6 -0.000071820 -0.000032698 -0.000026652 4 6 0.000051984 0.000086450 -0.000019787 5 1 0.000019607 0.000013900 0.000028013 6 1 0.000019602 -0.000014009 0.000027829 7 6 -0.000002945 0.000059114 0.000021857 8 1 0.000010306 -0.000010839 0.000020256 9 1 -0.000043767 -0.000008798 -0.000009875 10 6 -0.000002789 -0.000059171 0.000022153 11 1 0.000010351 0.000010745 0.000020350 12 1 -0.000043804 0.000008854 -0.000010050 13 1 0.000000206 -0.000013456 0.000003621 14 1 0.000000075 0.000013466 0.000003718 15 6 0.000069367 0.000046023 0.000038691 16 1 0.000000519 0.000009013 -0.000004627 17 6 0.000068881 -0.000045766 0.000038319 18 1 0.000000519 -0.000009023 -0.000004603 19 6 0.000228636 -0.000001043 0.000208259 20 1 -0.000094085 0.000000009 -0.000025898 21 1 -0.000059633 0.000000145 -0.000116528 22 8 -0.000071197 0.000090310 -0.000084368 23 8 -0.000070438 -0.000089293 -0.000084420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228636 RMS 0.000057862 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110155 RMS 0.000024807 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 72.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053495 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R2 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R3 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R4 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R5 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R8 2.93124 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R10 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R11 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R12 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R13 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R14 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R15 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R16 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R17 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R18 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R19 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R20 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R21 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R22 2.07300 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R23 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R24 2.66896 0.00009 0.00000 0.00041 0.00041 2.66936 R25 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 A1 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A2 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A3 1.98784 0.00001 0.00000 0.00042 0.00042 1.98825 A4 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A5 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A6 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A7 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A8 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A9 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A12 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A13 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A14 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A15 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A16 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A17 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A18 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A19 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A20 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A21 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A22 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A23 1.98784 0.00001 0.00000 0.00041 0.00041 1.98825 A24 1.86952 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A25 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A26 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A27 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A28 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A29 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A30 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A31 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A32 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A33 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A34 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A35 1.94434 0.00002 0.00000 0.00023 0.00023 1.94456 A36 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A37 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A38 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A39 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A40 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A41 2.12403 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A42 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A43 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 A44 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A45 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A46 1.92852 -0.00002 0.00000 -0.00015 -0.00014 1.92838 A47 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A48 1.89054 0.00000 0.00000 -0.00026 -0.00026 1.89027 A49 1.90430 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A50 1.90430 -0.00002 0.00000 -0.00029 -0.00030 1.90401 D1 -1.05299 0.00001 0.00000 0.00010 0.00010 -1.05290 D2 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D3 0.97519 0.00000 0.00000 0.00016 0.00016 0.97534 D4 3.08302 0.00001 0.00000 0.00026 0.00026 3.08327 D5 0.96322 0.00000 0.00000 0.00025 0.00025 0.96346 D6 -1.17199 0.00001 0.00000 0.00031 0.00031 -1.17167 D7 0.99109 0.00002 0.00000 0.00025 0.00025 0.99134 D8 -1.12871 0.00001 0.00000 0.00024 0.00024 -1.12847 D9 3.01927 0.00002 0.00000 0.00031 0.00031 3.01958 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -2.12164 0.00000 0.00000 0.00015 0.00015 -2.12149 D12 2.14031 0.00001 0.00000 0.00041 0.00041 2.14072 D13 2.12166 0.00000 0.00000 -0.00017 -0.00017 2.12149 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.02122 0.00001 0.00000 0.00025 0.00025 -2.02097 D16 -2.14030 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:08:20 2018.