Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6372. 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. 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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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\computaional year 3\exercise 2\EXO\exodioxole TS pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-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 -0.99071 0.13932 0. C 0.7813 -0.5323 -1.11755 C -1.88792 -1.93495 -0.81869 C -1.88457 -0.50503 -0.81483 C -0.99823 -2.58822 -0.0068 H -0.82712 -3.66086 -0.10247 H -0.81587 1.21206 -0.08866 H -2.45466 0.02346 -1.57222 H -2.46028 -2.4565 -1.57925 O 1.83832 -0.06021 -0.30789 O 1.83615 -2.38992 -0.31581 C 0.78084 -1.91049 -1.1227 C -0.55702 -1.99919 1.30734 H 0.44295 -2.39097 1.58288 H -1.25118 -2.37103 2.0907 C -0.5545 -0.45895 1.31186 H 0.44595 -0.07204 1.59231 H -1.24955 -0.08945 2.09555 C 2.51892 -1.22745 0.22808 H 3.55123 -1.22716 -0.14659 H 2.4046 -1.23114 1.31934 H 0.44879 -2.65664 -1.81636 H 0.45377 0.2183 -1.80886 Add virtual bond connecting atoms C2 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms O10 and H17 Dist= 4.45D+00. Add virtual bond connecting atoms O11 and H14 Dist= 4.45D+00. Add virtual bond connecting atoms C12 and C5 Dist= 4.17D+00. Add virtual bond connecting atoms H21 and H14 Dist= 4.34D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3704 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5064 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4127 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.3782 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.0717 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4299 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.3702 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(5,12) 2.2067 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.5062 calculate D2E/DX2 analytically ! ! R15 R(10,17) 2.3558 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.4536 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4123 calculate D2E/DX2 analytically ! ! R18 R(11,14) 2.355 calculate D2E/DX2 analytically ! ! R19 R(11,19) 1.4537 calculate D2E/DX2 analytically ! ! R20 R(12,22) 1.0715 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.1088 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.1108 calculate D2E/DX2 analytically ! ! R23 R(13,16) 1.5402 calculate D2E/DX2 analytically ! ! R24 R(14,21) 2.2941 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.1087 calculate D2E/DX2 analytically ! ! R26 R(16,18) 1.1108 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.0982 calculate D2E/DX2 analytically ! ! R28 R(19,21) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 94.5763 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 97.462 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 95.0425 calculate D2E/DX2 analytically ! ! A4 A(4,1,7) 121.2486 calculate D2E/DX2 analytically ! ! A5 A(4,1,16) 121.3281 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 114.5229 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 102.094 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 107.8732 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 82.3979 calculate D2E/DX2 analytically ! ! A10 A(10,2,12) 109.6676 calculate D2E/DX2 analytically ! ! A11 A(10,2,23) 111.3656 calculate D2E/DX2 analytically ! ! A12 A(12,2,23) 134.2547 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 118.2709 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 118.9239 calculate D2E/DX2 analytically ! ! A15 A(5,3,9) 121.9045 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.249 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 121.9095 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 118.9351 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 121.2589 calculate D2E/DX2 analytically ! ! A20 A(3,5,12) 94.4408 calculate D2E/DX2 analytically ! ! A21 A(3,5,13) 121.3813 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 97.5412 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 114.5368 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 94.8725 calculate D2E/DX2 analytically ! ! A25 A(2,10,17) 91.0527 calculate D2E/DX2 analytically ! ! A26 A(2,10,19) 107.0564 calculate D2E/DX2 analytically ! ! A27 A(17,10,19) 88.5843 calculate D2E/DX2 analytically ! ! A28 A(12,11,14) 91.0727 calculate D2E/DX2 analytically ! ! A29 A(12,11,19) 107.0528 calculate D2E/DX2 analytically ! ! A30 A(14,11,19) 88.6576 calculate D2E/DX2 analytically ! ! A31 A(2,12,5) 107.7877 calculate D2E/DX2 analytically ! ! A32 A(2,12,11) 109.699 calculate D2E/DX2 analytically ! ! A33 A(2,12,22) 134.3352 calculate D2E/DX2 analytically ! ! A34 A(5,12,11) 102.0789 calculate D2E/DX2 analytically ! ! A35 A(5,12,22) 82.1642 calculate D2E/DX2 analytically ! ! A36 A(11,12,22) 111.4098 calculate D2E/DX2 analytically ! ! A37 A(5,13,14) 110.0493 calculate D2E/DX2 analytically ! ! A38 A(5,13,15) 107.5389 calculate D2E/DX2 analytically ! ! A39 A(5,13,16) 113.2106 calculate D2E/DX2 analytically ! ! A40 A(14,13,15) 105.6683 calculate D2E/DX2 analytically ! ! A41 A(14,13,16) 110.5571 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 109.4943 calculate D2E/DX2 analytically ! ! A43 A(11,14,13) 109.4526 calculate D2E/DX2 analytically ! ! A44 A(11,14,21) 53.2219 calculate D2E/DX2 analytically ! ! A45 A(13,14,21) 124.333 calculate D2E/DX2 analytically ! ! A46 A(1,16,13) 113.2113 calculate D2E/DX2 analytically ! ! A47 A(1,16,17) 110.0588 calculate D2E/DX2 analytically ! ! A48 A(1,16,18) 107.525 calculate D2E/DX2 analytically ! ! A49 A(13,16,17) 110.5602 calculate D2E/DX2 analytically ! ! A50 A(13,16,18) 109.4936 calculate D2E/DX2 analytically ! ! A51 A(17,16,18) 105.6692 calculate D2E/DX2 analytically ! ! A52 A(10,17,16) 109.333 calculate D2E/DX2 analytically ! ! A53 A(10,19,11) 106.5148 calculate D2E/DX2 analytically ! ! A54 A(10,19,20) 108.3081 calculate D2E/DX2 analytically ! ! A55 A(10,19,21) 108.7009 calculate D2E/DX2 analytically ! ! A56 A(11,19,20) 108.3037 calculate D2E/DX2 analytically ! ! A57 A(11,19,21) 108.691 calculate D2E/DX2 analytically ! ! A58 A(20,19,21) 115.9287 calculate D2E/DX2 analytically ! ! A59 A(14,21,19) 101.8326 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) -173.9164 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -58.401 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,23) 75.7617 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,10) 63.7166 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,12) 179.232 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,23) -46.6052 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,10) -51.8643 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,12) 63.6511 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,23) -162.1862 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 67.0407 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,8) -101.9413 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,3) 168.6338 calculate D2E/DX2 analytically ! ! D13 D(7,1,4,8) -0.3482 calculate D2E/DX2 analytically ! ! D14 D(16,1,4,3) -31.699 calculate D2E/DX2 analytically ! ! D15 D(16,1,4,8) 159.3189 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,13) -68.1928 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) 56.0968 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,18) 170.7308 calculate D2E/DX2 analytically ! ! D19 D(4,1,16,13) 30.2878 calculate D2E/DX2 analytically ! ! D20 D(4,1,16,17) 154.5775 calculate D2E/DX2 analytically ! ! D21 D(4,1,16,18) -90.7885 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,13) -168.7696 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,17) -44.48 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,18) 70.154 calculate D2E/DX2 analytically ! ! D25 D(1,2,10,17) 24.7095 calculate D2E/DX2 analytically ! ! D26 D(1,2,10,19) 113.5516 calculate D2E/DX2 analytically ! ! D27 D(12,2,10,17) -89.4895 calculate D2E/DX2 analytically ! ! D28 D(12,2,10,19) -0.6475 calculate D2E/DX2 analytically ! ! D29 D(23,2,10,17) 111.1861 calculate D2E/DX2 analytically ! ! D30 D(23,2,10,19) -159.9719 calculate D2E/DX2 analytically ! ! D31 D(1,2,12,5) 0.0179 calculate D2E/DX2 analytically ! ! D32 D(1,2,12,11) -110.3649 calculate D2E/DX2 analytically ! ! D33 D(1,2,12,22) 96.523 calculate D2E/DX2 analytically ! ! D34 D(10,2,12,5) 110.4463 calculate D2E/DX2 analytically ! ! D35 D(10,2,12,11) 0.0635 calculate D2E/DX2 analytically ! ! D36 D(10,2,12,22) -153.0486 calculate D2E/DX2 analytically ! ! D37 D(23,2,12,5) -96.8812 calculate D2E/DX2 analytically ! ! D38 D(23,2,12,11) 152.7359 calculate D2E/DX2 analytically ! ! D39 D(23,2,12,22) -0.3761 calculate D2E/DX2 analytically ! ! D40 D(5,3,4,1) 0.0551 calculate D2E/DX2 analytically ! ! D41 D(5,3,4,8) 169.372 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,1) -169.2943 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,8) 0.0226 calculate D2E/DX2 analytically ! ! D44 D(4,3,5,6) -168.5163 calculate D2E/DX2 analytically ! ! D45 D(4,3,5,12) -66.9131 calculate D2E/DX2 analytically ! ! D46 D(4,3,5,13) 31.5494 calculate D2E/DX2 analytically ! ! D47 D(9,3,5,6) 0.4987 calculate D2E/DX2 analytically ! ! D48 D(9,3,5,12) 102.1019 calculate D2E/DX2 analytically ! ! D49 D(9,3,5,13) -159.4356 calculate D2E/DX2 analytically ! ! D50 D(3,5,12,2) 58.3611 calculate D2E/DX2 analytically ! ! D51 D(3,5,12,11) 173.8713 calculate D2E/DX2 analytically ! ! D52 D(3,5,12,22) -75.8023 calculate D2E/DX2 analytically ! ! D53 D(6,5,12,2) -179.2753 calculate D2E/DX2 analytically ! ! D54 D(6,5,12,11) -63.765 calculate D2E/DX2 analytically ! ! D55 D(6,5,12,22) 46.5614 calculate D2E/DX2 analytically ! ! D56 D(13,5,12,2) -63.6995 calculate D2E/DX2 analytically ! ! D57 D(13,5,12,11) 51.8108 calculate D2E/DX2 analytically ! ! D58 D(13,5,12,22) 162.1372 calculate D2E/DX2 analytically ! ! D59 D(3,5,13,14) -154.3242 calculate D2E/DX2 analytically ! ! D60 D(3,5,13,15) 91.0402 calculate D2E/DX2 analytically ! ! D61 D(3,5,13,16) -30.0462 calculate D2E/DX2 analytically ! ! D62 D(6,5,13,14) 44.4843 calculate D2E/DX2 analytically ! ! D63 D(6,5,13,15) -70.1513 calculate D2E/DX2 analytically ! ! D64 D(6,5,13,16) 168.7622 calculate D2E/DX2 analytically ! ! D65 D(12,5,13,14) -56.1014 calculate D2E/DX2 analytically ! ! D66 D(12,5,13,15) -170.737 calculate D2E/DX2 analytically ! ! D67 D(12,5,13,16) 68.1765 calculate D2E/DX2 analytically ! ! D68 D(2,10,17,16) 2.0647 calculate D2E/DX2 analytically ! ! D69 D(19,10,17,16) -104.9728 calculate D2E/DX2 analytically ! ! D70 D(2,10,19,11) 0.9585 calculate D2E/DX2 analytically ! ! D71 D(2,10,19,20) 117.2626 calculate D2E/DX2 analytically ! ! D72 D(2,10,19,21) -115.9936 calculate D2E/DX2 analytically ! ! D73 D(17,10,19,11) 91.6256 calculate D2E/DX2 analytically ! ! D74 D(17,10,19,20) -152.0703 calculate D2E/DX2 analytically ! ! D75 D(17,10,19,21) -25.3266 calculate D2E/DX2 analytically ! ! D76 D(14,11,12,2) 89.4717 calculate D2E/DX2 analytically ! ! D77 D(14,11,12,5) -24.6355 calculate D2E/DX2 analytically ! ! D78 D(14,11,12,22) -110.8599 calculate D2E/DX2 analytically ! ! D79 D(19,11,12,2) 0.547 calculate D2E/DX2 analytically ! ! D80 D(19,11,12,5) -113.5602 calculate D2E/DX2 analytically ! ! D81 D(19,11,12,22) 160.2154 calculate D2E/DX2 analytically ! ! D82 D(12,11,14,13) -2.1709 calculate D2E/DX2 analytically ! ! D83 D(12,11,14,21) -121.0378 calculate D2E/DX2 analytically ! ! D84 D(19,11,14,13) 104.8635 calculate D2E/DX2 analytically ! ! D85 D(19,11,14,21) -14.0034 calculate D2E/DX2 analytically ! ! D86 D(12,11,19,10) -0.9215 calculate D2E/DX2 analytically ! ! D87 D(12,11,19,20) -117.2285 calculate D2E/DX2 analytically ! ! D88 D(12,11,19,21) 116.0372 calculate D2E/DX2 analytically ! ! D89 D(14,11,19,10) -91.6319 calculate D2E/DX2 analytically ! ! D90 D(14,11,19,20) 152.0611 calculate D2E/DX2 analytically ! ! D91 D(14,11,19,21) 25.3268 calculate D2E/DX2 analytically ! ! D92 D(5,13,14,11) 43.3472 calculate D2E/DX2 analytically ! ! D93 D(5,13,14,21) 101.4968 calculate D2E/DX2 analytically ! ! D94 D(15,13,14,11) 159.1668 calculate D2E/DX2 analytically ! ! D95 D(15,13,14,21) -142.6837 calculate D2E/DX2 analytically ! ! D96 D(16,13,14,11) -82.4509 calculate D2E/DX2 analytically ! ! D97 D(16,13,14,21) -24.3014 calculate D2E/DX2 analytically ! ! D98 D(5,13,16,1) -0.1356 calculate D2E/DX2 analytically ! ! D99 D(5,13,16,17) -124.1517 calculate D2E/DX2 analytically ! ! D100 D(5,13,16,18) 119.8226 calculate D2E/DX2 analytically ! ! D101 D(14,13,16,1) 123.8653 calculate D2E/DX2 analytically ! ! D102 D(14,13,16,17) -0.1508 calculate D2E/DX2 analytically ! ! D103 D(14,13,16,18) -116.1765 calculate D2E/DX2 analytically ! ! D104 D(15,13,16,1) -120.1116 calculate D2E/DX2 analytically ! ! D105 D(15,13,16,17) 115.8723 calculate D2E/DX2 analytically ! ! D106 D(15,13,16,18) -0.1533 calculate D2E/DX2 analytically ! ! D107 D(11,14,21,19) 19.115 calculate D2E/DX2 analytically ! ! D108 D(13,14,21,19) -70.4822 calculate D2E/DX2 analytically ! ! D109 D(1,16,17,10) -43.1329 calculate D2E/DX2 analytically ! ! D110 D(13,16,17,10) 82.6751 calculate D2E/DX2 analytically ! ! D111 D(18,16,17,10) -158.9412 calculate D2E/DX2 analytically ! ! D112 D(10,19,21,14) 88.901 calculate D2E/DX2 analytically ! ! D113 D(11,19,21,14) -26.6511 calculate D2E/DX2 analytically ! ! D114 D(20,19,21,14) -148.8683 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990712 0.139319 0.000000 2 6 0 0.781299 -0.532299 -1.117546 3 6 0 -1.887921 -1.934948 -0.818688 4 6 0 -1.884566 -0.505025 -0.814831 5 6 0 -0.998228 -2.588215 -0.006804 6 1 0 -0.827119 -3.660862 -0.102465 7 1 0 -0.815867 1.212057 -0.088655 8 1 0 -2.454664 0.023462 -1.572216 9 1 0 -2.460276 -2.456502 -1.579253 10 8 0 1.838323 -0.060207 -0.307889 11 8 0 1.836155 -2.389915 -0.315810 12 6 0 0.780845 -1.910494 -1.122695 13 6 0 -0.557024 -1.999189 1.307338 14 1 0 0.442946 -2.390970 1.582881 15 1 0 -1.251181 -2.371029 2.090703 16 6 0 -0.554502 -0.458951 1.311862 17 1 0 0.445946 -0.072041 1.592307 18 1 0 -1.249548 -0.089450 2.095552 19 6 0 2.518924 -1.227448 0.228076 20 1 0 3.551228 -1.227164 -0.146592 21 1 0 2.404597 -1.231144 1.319342 22 1 0 0.448790 -2.656639 -1.816362 23 1 0 0.453771 0.218296 -1.808862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200001 0.000000 3 C 2.403709 3.030095 0.000000 4 C 1.370439 2.683136 1.429932 0.000000 5 C 2.727553 2.937219 1.370207 2.403785 0.000000 6 H 3.805080 3.661325 2.148733 3.403670 1.090413 7 H 1.090503 2.579212 3.403805 2.148911 3.805525 8 H 2.151381 3.314672 2.173562 1.085330 3.375289 9 H 3.375196 3.797833 1.085388 2.173487 2.151169 10 O 2.852726 1.412698 4.202435 3.783485 3.811496 11 O 3.806302 2.281718 3.785317 4.200666 2.858065 12 C 2.932677 1.378205 2.686137 3.028950 2.206721 13 C 2.543705 3.134157 2.509064 2.915218 1.506181 14 H 3.311080 3.295671 3.377637 3.837072 2.154759 15 H 3.277305 4.219569 3.010010 3.510737 2.123839 16 C 1.506382 2.773404 2.914758 2.508788 2.543529 17 H 2.155018 2.769044 3.838001 3.378324 3.312692 18 H 2.123834 3.826807 3.508016 3.007703 3.275193 19 C 3.773277 2.305053 4.584382 4.582606 3.778520 20 H 4.745312 3.016305 5.526030 5.524118 4.750742 21 H 3.891909 3.010300 4.846878 4.845499 3.896091 22 H 3.631627 2.260913 2.641289 3.328221 2.317983 23 H 2.316193 1.071721 3.331730 2.641801 3.637612 6 7 8 9 10 6 H 0.000000 7 H 4.872952 0.000000 8 H 4.287577 2.509854 0.000000 9 H 2.509699 4.287690 2.479980 0.000000 10 O 4.484584 2.951516 4.476076 5.082967 0.000000 11 O 2.958691 4.478730 5.080755 4.478844 2.329722 12 C 2.586543 3.656372 3.796152 3.318348 2.281607 13 C 2.195826 3.511111 3.997998 3.487680 3.479410 14 H 2.462942 4.166587 4.917343 4.293260 3.309765 15 H 2.579435 4.216350 4.538605 3.864944 4.542926 16 C 3.510965 2.195911 3.487297 3.997591 2.916882 17 H 4.168043 2.463070 4.293817 4.918391 2.355759 18 H 4.214820 2.579294 3.862328 4.535746 3.913097 19 C 4.150514 4.143952 5.435293 5.437779 1.453591 20 H 5.009467 5.002467 6.298191 6.300950 2.078906 21 H 4.285913 4.280546 5.792026 5.793992 2.083180 22 H 2.360900 4.421667 3.958863 2.925567 3.308739 23 H 4.427227 2.357680 2.924544 3.962188 2.060939 11 12 13 14 15 11 O 0.000000 12 C 1.412299 0.000000 13 C 2.917976 2.775396 0.000000 14 H 2.355007 2.768605 1.108763 0.000000 15 H 3.914499 3.829771 1.110756 1.768713 0.000000 16 C 3.477525 3.133241 1.540247 2.191130 2.178990 17 H 3.308494 3.295952 2.191131 2.318950 2.900687 18 H 4.541846 4.218508 2.178985 2.902475 2.281585 19 C 1.453725 2.304789 3.349902 2.738424 4.357849 20 H 2.078966 3.015748 4.425796 3.742584 5.420060 21 H 2.083170 3.010254 3.059614 2.294063 3.906283 22 H 2.060966 1.071525 3.346850 3.409614 4.270437 23 H 3.308014 2.260431 3.955964 4.279288 4.981774 16 17 18 19 20 16 C 0.000000 17 H 1.108713 0.000000 18 H 1.110761 1.768688 0.000000 19 C 3.348302 2.737395 4.357050 0.000000 20 H 4.424281 3.741772 5.419322 1.098193 0.000000 21 H 3.058203 2.292235 3.906244 1.097245 1.861113 22 H 3.952495 4.277754 4.977739 3.241569 3.802190 23 H 3.348760 3.413548 4.270884 3.241010 3.800886 21 22 23 21 H 0.000000 22 H 3.961042 0.000000 23 H 3.961346 2.874949 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 -1.128921 1.363788 0.117353 2 6 0 0.643090 0.692170 -1.000193 3 6 0 -2.026130 -0.710479 -0.701335 4 6 0 -2.022775 0.719444 -0.697478 5 6 0 -1.136437 -1.363746 0.110549 6 1 0 -0.965328 -2.436393 0.014888 7 1 0 -0.954076 2.436526 0.028698 8 1 0 -2.592873 1.247931 -1.454863 9 1 0 -2.598485 -1.232033 -1.461900 10 8 0 1.700114 1.164262 -0.190536 11 8 0 1.697946 -1.165446 -0.198457 12 6 0 0.642636 -0.686025 -1.005342 13 6 0 -0.695233 -0.774720 1.424691 14 1 0 0.304737 -1.166501 1.700234 15 1 0 -1.389390 -1.146560 2.208056 16 6 0 -0.692711 0.765518 1.429215 17 1 0 0.307737 1.152428 1.709660 18 1 0 -1.387757 1.135019 2.212905 19 6 0 2.380715 -0.002979 0.345429 20 1 0 3.413019 -0.002695 -0.029239 21 1 0 2.266388 -0.006675 1.436695 22 1 0 0.310581 -1.432170 -1.699009 23 1 0 0.315562 1.442765 -1.691509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9004141 1.0913691 1.0145114 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.133351356981 2.577186027776 0.221764892600 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.215264070683 1.308011765622 -1.890090988302 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.828830857240 -1.342610439474 -1.325331215680 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.822490683849 1.359552421307 -1.318042541985 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.147554809866 -2.577106249611 0.208907195992 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 -1.824205767675 -4.604115333890 0.028134104394 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 22 - 22 -1.802942084586 4.604367042726 0.054231222289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -4.899819720194 2.358248172797 -2.749292769141 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -4.910425109899 -2.328204606061 -2.762590771938 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O10 Shell 10 SP 6 bf 25 - 28 3.212749993523 2.200136250021 -0.360060996728 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 3.208652835563 -2.202373839356 -0.375029517427 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 1.214405997949 -1.296399342045 -1.899821188160 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 -1.313800022550 -1.464008468342 2.692275675714 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 41 - 41 0.575869379587 -2.204367361863 3.212976483548 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 42 - 42 -2.625566682757 -2.166684164556 4.172620987802 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 -1.309033980056 1.446619530870 2.700824796740 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 47 - 47 0.581538788617 2.177773369445 3.230789042077 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 48 - 48 -2.622480533065 2.144875295824 4.181784269821 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 4.498899373202 -0.005629638745 0.652766070084 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 6.449671219113 -0.005093059192 -0.055253840672 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 4.282852653240 -0.012614055161 2.714959948213 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 0.586912912685 -2.706409014442 -3.210661845581 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 0.596325924483 2.726430784910 -3.196488899584 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1148090678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.809235148643E-02 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.39D-04 Max=7.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.49D-04 Max=2.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.16D-05 Max=4.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.60D-06 Max=8.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.54D-06 Max=1.77D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.49D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=8.01D-08 Max=1.08D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=1.32D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.90D-09 Max=1.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17275 -1.08421 -1.06302 -0.97349 -0.94833 Alpha occ. eigenvalues -- -0.94730 -0.87440 -0.80674 -0.78762 -0.76303 Alpha occ. eigenvalues -- -0.65842 -0.64664 -0.62575 -0.59770 -0.57439 Alpha occ. eigenvalues -- -0.57105 -0.55772 -0.52682 -0.50696 -0.50206 Alpha occ. eigenvalues -- -0.48969 -0.48863 -0.47553 -0.46287 -0.43239 Alpha occ. eigenvalues -- -0.42548 -0.42227 -0.39440 -0.31135 -0.30393 Alpha virt. eigenvalues -- 0.01590 0.01777 0.05807 0.07786 0.08438 Alpha virt. eigenvalues -- 0.10744 0.15039 0.15316 0.15868 0.16936 Alpha virt. eigenvalues -- 0.17710 0.17755 0.18336 0.18442 0.19859 Alpha virt. eigenvalues -- 0.20449 0.20844 0.20867 0.21624 0.21747 Alpha virt. eigenvalues -- 0.22335 0.23068 0.23403 0.23768 0.23982 Alpha virt. eigenvalues -- 0.24103 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17275 -1.08421 -1.06302 -0.97349 -0.94833 1 1 C 1S 0.07326 0.35376 0.04527 -0.01890 -0.45171 2 1PX 0.01728 -0.03513 0.01391 -0.01684 0.02603 3 1PY -0.02488 -0.10942 0.00248 0.00586 -0.01677 4 1PZ 0.00047 0.00232 -0.00300 -0.12308 -0.00297 5 2 C 1S 0.29711 0.08017 0.15726 0.38310 -0.08676 6 1PX 0.12972 -0.09608 0.11319 -0.00945 0.04813 7 1PY -0.07333 -0.01711 0.11393 -0.08830 -0.05458 8 1PZ 0.10632 -0.00883 0.08582 -0.04922 0.00116 9 3 C 1S 0.04916 0.35059 -0.01731 0.11301 0.26882 10 1PX 0.02362 0.09061 -0.00958 0.01419 0.08015 11 1PY 0.00771 0.05599 0.01198 0.02390 -0.16643 12 1PZ 0.01346 0.07736 -0.00451 -0.03736 0.06571 13 4 C 1S 0.04923 0.35074 0.01576 0.11493 -0.22294 14 1PX 0.02366 0.09051 0.00934 0.01485 -0.08159 15 1PY -0.00784 -0.05672 0.01221 -0.02242 -0.17580 16 1PZ 0.01344 0.07708 0.00426 -0.03698 -0.06921 17 5 C 1S 0.07291 0.35322 -0.04649 -0.02281 0.45832 18 1PX 0.01721 -0.03453 -0.01354 -0.01704 -0.04099 19 1PY 0.02479 0.10965 0.00198 -0.00501 -0.01257 20 1PZ 0.00065 0.00290 0.00297 -0.12279 -0.01526 21 6 H 1S 0.02639 0.11334 -0.02582 -0.00230 0.21602 22 7 H 1S 0.02657 0.11362 0.02554 -0.00045 -0.21551 23 8 H 1S 0.01257 0.10531 0.00663 0.05655 -0.09979 24 9 H 1S 0.01254 0.10525 -0.00711 0.05572 0.11959 25 10 O 1S 0.46869 -0.14432 0.62451 -0.06347 0.09478 26 1PX -0.05581 -0.03691 -0.05252 -0.17140 0.05957 27 1PY -0.21129 0.05187 -0.08880 0.04852 -0.02446 28 1PZ -0.03653 -0.00486 -0.03750 -0.15851 0.02636 29 11 O 1S 0.46947 -0.14675 -0.62363 -0.06280 -0.08811 30 1PX -0.05551 -0.03663 0.05257 -0.17113 -0.04553 31 1PY 0.21176 -0.05210 -0.08855 -0.04693 -0.01922 32 1PZ -0.03525 -0.00498 0.03710 -0.15872 -0.01794 33 12 C 1S 0.29730 0.07913 -0.15712 0.38250 0.06642 34 1PX 0.12999 -0.09632 -0.11260 -0.00912 -0.04895 35 1PY 0.07230 0.01800 0.11495 0.08909 -0.05875 36 1PZ 0.10711 -0.00919 -0.08511 -0.04839 -0.00193 37 13 C 1S 0.07948 0.32377 -0.02621 -0.29208 0.20966 38 1PX 0.01129 -0.03708 -0.00452 -0.00396 -0.03272 39 1PY 0.01280 0.04945 0.01522 -0.05233 -0.13898 40 1PZ -0.02308 -0.07853 0.01073 -0.03511 -0.08091 41 14 H 1S 0.04740 0.11275 -0.02163 -0.13514 0.09359 42 15 H 1S 0.02457 0.12552 -0.00948 -0.13433 0.09922 43 16 C 1S 0.07961 0.32401 0.02492 -0.29040 -0.24609 44 1PX 0.01128 -0.03718 0.00479 -0.00401 0.02819 45 1PY -0.01262 -0.04871 0.01552 0.05357 -0.13300 46 1PZ -0.02323 -0.07896 -0.01038 -0.03549 0.07457 47 17 H 1S 0.04744 0.11285 0.02121 -0.13447 -0.11097 48 18 H 1S 0.02461 0.12568 0.00895 -0.13354 -0.11541 49 19 C 1S 0.32921 -0.12005 0.00065 -0.35926 0.01356 50 1PX -0.15358 0.02420 0.00006 -0.02280 0.00160 51 1PY 0.00042 0.00029 0.24932 -0.00007 0.06564 52 1PZ -0.11544 0.03971 0.00070 -0.04280 -0.00019 53 20 H 1S 0.10076 -0.04771 0.00023 -0.16052 0.00672 54 21 H 1S 0.10625 -0.02895 0.00021 -0.18542 0.00513 55 22 H 1S 0.07239 0.05523 -0.06694 0.16535 0.07059 56 23 H 1S 0.07243 0.05557 0.06687 0.16600 -0.07750 6 7 8 9 10 O O O O O Eigenvalues -- -0.94730 -0.87440 -0.80674 -0.78762 -0.76303 1 1 C 1S 0.08295 -0.03058 0.06084 0.05823 0.35909 2 1PX -0.13160 0.03593 -0.01752 -0.17811 0.03203 3 1PY -0.03148 -0.00007 -0.00447 -0.01085 0.14259 4 1PZ -0.14995 -0.01318 0.10914 -0.24155 -0.01040 5 2 C 1S -0.19784 0.24934 -0.33434 -0.09707 -0.03512 6 1PX -0.01527 -0.11497 -0.02000 -0.01936 -0.05706 7 1PY 0.04675 -0.21743 -0.23539 -0.06774 0.07711 8 1PZ 0.00116 -0.11122 0.03046 -0.00997 0.01968 9 3 C 1S 0.37474 -0.07015 0.01342 -0.29379 -0.20441 10 1PX -0.01042 0.02014 0.00826 -0.01666 0.17032 11 1PY 0.09579 -0.01237 -0.00660 0.19227 -0.22817 12 1PZ -0.02473 -0.01258 -0.02912 0.01094 0.15559 13 4 C 1S 0.40263 -0.07044 -0.01215 0.29470 -0.20396 14 1PX -0.00161 0.02016 -0.00913 0.01724 0.17140 15 1PY -0.07623 0.01212 -0.00810 0.19143 0.22679 16 1PZ -0.01750 -0.01268 0.02853 -0.01041 0.15685 17 5 C 1S 0.03113 -0.02981 -0.06307 -0.05911 0.35880 18 1PX -0.12757 0.03575 0.01672 0.17797 0.03199 19 1PY 0.03463 -0.00023 -0.00272 -0.01254 -0.14269 20 1PZ -0.14941 -0.01275 -0.10879 0.24157 -0.01133 21 6 H 1S -0.00768 -0.01104 -0.01587 -0.01292 0.25235 22 7 H 1S 0.01688 -0.01153 0.01407 0.01220 0.25237 23 8 H 1S 0.17393 -0.03072 -0.01634 0.18654 -0.14727 24 9 H 1S 0.16151 -0.03059 0.01702 -0.18601 -0.14755 25 10 O 1S 0.05075 -0.37419 0.11087 0.04877 0.03231 26 1PX 0.13386 0.10000 0.28317 0.11838 0.01665 27 1PY -0.04666 -0.16834 -0.06247 -0.02405 0.03301 28 1PZ 0.08811 0.07367 0.24243 0.06861 0.02944 29 11 O 1S 0.06121 -0.37373 -0.11159 -0.04834 0.03180 30 1PX 0.14001 0.10035 -0.28344 -0.11815 0.01446 31 1PY 0.04829 0.16778 -0.06005 -0.02356 -0.03369 32 1PZ 0.09102 0.07500 -0.24306 -0.06880 0.02719 33 12 C 1S -0.20674 0.24935 0.33495 0.09690 -0.03308 34 1PX -0.00957 -0.11484 0.01941 0.01900 -0.05650 35 1PY -0.04016 0.21838 -0.23476 -0.06809 -0.07862 36 1PZ 0.00099 -0.10959 -0.03200 0.00930 0.01883 37 13 C 1S -0.31562 -0.02038 -0.16962 0.31978 -0.15088 38 1PX -0.03128 0.02510 0.01258 0.02578 -0.04416 39 1PY -0.04668 0.00138 0.09423 -0.17410 -0.15341 40 1PZ -0.04189 0.00035 -0.00637 0.02896 -0.18628 41 14 H 1S -0.14951 0.00892 -0.09020 0.19355 -0.08483 42 15 H 1S -0.14018 -0.01783 -0.10005 0.17805 -0.09943 43 16 C 1S -0.28931 -0.02117 0.17059 -0.31949 -0.15088 44 1PX -0.03458 0.02520 -0.01213 -0.02633 -0.04349 45 1PY 0.06276 -0.00194 0.09330 -0.17414 0.15465 46 1PZ -0.05044 0.00047 0.00780 -0.02967 -0.18542 47 17 H 1S -0.13771 0.00857 0.09069 -0.19348 -0.08497 48 18 H 1S -0.12769 -0.01828 0.10061 -0.17779 -0.09928 49 19 C 1S 0.26912 0.44233 0.00012 0.00000 0.04548 50 1PX 0.03081 0.10141 0.00028 0.00015 0.02861 51 1PY -0.00380 -0.00058 0.27531 0.10248 0.00099 52 1PZ -0.00097 0.07903 0.00100 0.00025 0.01666 53 20 H 1S 0.13249 0.23520 0.00005 0.00005 0.03429 54 21 H 1S 0.10753 0.23639 0.00011 -0.00008 0.02299 55 22 H 1S -0.07563 0.09511 0.25373 0.05697 0.02808 56 23 H 1S -0.06710 0.09512 -0.25362 -0.05685 0.02640 11 12 13 14 15 O O O O O Eigenvalues -- -0.65842 -0.64664 -0.62575 -0.59770 -0.57439 1 1 C 1S -0.03908 -0.00965 -0.05371 0.21580 -0.00833 2 1PX 0.04517 0.10181 0.02359 0.13779 -0.01334 3 1PY 0.13042 0.09119 -0.30222 0.17754 0.02832 4 1PZ -0.05119 -0.05726 -0.00768 0.00148 -0.06499 5 2 C 1S 0.07946 0.00025 0.03878 0.04114 0.02242 6 1PX -0.09169 -0.09679 -0.14279 -0.10465 -0.24846 7 1PY 0.26999 0.01385 0.07962 0.03161 -0.18971 8 1PZ -0.21525 0.17013 -0.02504 -0.06561 -0.21174 9 3 C 1S 0.01639 0.02334 -0.03794 0.23041 -0.01985 10 1PX -0.06701 -0.04189 0.19110 -0.12726 0.04079 11 1PY -0.05289 -0.02069 0.19460 -0.12398 -0.06722 12 1PZ -0.14470 -0.13467 0.17749 -0.10873 -0.03376 13 4 C 1S 0.01569 0.02257 -0.03888 -0.23040 -0.02063 14 1PX -0.06670 -0.04150 0.19058 0.12654 0.04185 15 1PY 0.05361 0.02117 -0.19698 -0.12519 0.06671 16 1PZ -0.14433 -0.13427 0.17661 0.10799 -0.03281 17 5 C 1S -0.03925 -0.01042 -0.05445 -0.21567 -0.00896 18 1PX 0.04409 0.10059 0.02425 -0.13699 -0.01375 19 1PY -0.12972 -0.09103 0.30284 0.17819 -0.02802 20 1PZ -0.05190 -0.05783 -0.00588 -0.00045 -0.06505 21 6 H 1S 0.07667 0.06722 -0.21662 -0.24541 0.01493 22 7 H 1S 0.07724 0.06779 -0.21577 0.24537 0.01516 23 8 H 1S 0.11069 0.09088 -0.22698 -0.25229 0.01191 24 9 H 1S 0.11122 0.09164 -0.22614 0.25235 0.01303 25 10 O 1S 0.14886 -0.01805 0.11754 -0.02708 0.15613 26 1PX 0.06312 -0.24125 -0.01905 0.13355 0.32549 27 1PY 0.29060 0.01085 0.18887 -0.04395 0.00522 28 1PZ -0.04666 0.25048 0.11012 0.11017 0.28966 29 11 O 1S 0.14894 -0.01799 0.11752 0.02592 0.15662 30 1PX 0.06248 -0.24148 -0.01877 -0.13363 0.32433 31 1PY -0.29059 -0.01224 -0.18968 -0.04181 -0.00843 32 1PZ -0.04869 0.25016 0.10965 -0.11222 0.28952 33 12 C 1S 0.07949 0.00026 0.03866 -0.04170 0.02211 34 1PX -0.09232 -0.09676 -0.14354 0.10554 -0.24782 35 1PY -0.26844 -0.01505 -0.07944 0.03053 0.19164 36 1PZ -0.21688 0.16969 -0.02603 0.06708 -0.20985 37 13 C 1S 0.03118 -0.03315 -0.01809 0.16931 0.00800 38 1PX 0.06138 0.22478 0.00183 0.01133 -0.01240 39 1PY -0.03179 -0.05434 0.14639 -0.06476 0.01435 40 1PZ 0.12322 -0.00533 -0.16009 0.17471 0.08628 41 14 H 1S 0.07866 0.15383 -0.05841 0.12910 0.00428 42 15 H 1S 0.05317 -0.09499 -0.11919 0.17258 0.04820 43 16 C 1S 0.03110 -0.03400 -0.01872 -0.16909 0.00781 44 1PX 0.06148 0.22511 0.00131 -0.01099 -0.01267 45 1PY 0.03088 0.05324 -0.14570 -0.06411 -0.01490 46 1PZ 0.12348 -0.00549 -0.16141 -0.17512 0.08572 47 17 H 1S 0.07880 0.15328 -0.05912 -0.12921 0.00407 48 18 H 1S 0.05296 -0.09600 -0.11957 -0.17259 0.04787 49 19 C 1S 0.10268 -0.00305 0.02617 0.00018 -0.14226 50 1PX 0.27893 -0.28246 0.03942 0.00101 -0.31205 51 1PY -0.00060 -0.00099 -0.00112 0.15804 0.00138 52 1PZ 0.12888 0.40387 0.21358 -0.00079 -0.14987 53 20 H 1S 0.19846 -0.25771 -0.00522 0.00094 -0.25155 54 21 H 1S 0.13052 0.28792 0.15112 -0.00090 -0.16356 55 22 H 1S 0.26978 -0.03281 0.08787 -0.09678 0.06778 56 23 H 1S 0.26983 -0.03345 0.08721 0.09582 0.06828 16 17 18 19 20 O O O O O Eigenvalues -- -0.57105 -0.55772 -0.52682 -0.50696 -0.50206 1 1 C 1S -0.12134 0.01859 0.01783 -0.08045 -0.00649 2 1PX 0.01900 0.20392 0.16018 0.15227 0.03486 3 1PY -0.05943 -0.01963 0.04239 0.39586 -0.00981 4 1PZ -0.05009 0.01718 0.35692 -0.05406 0.03246 5 2 C 1S 0.18820 -0.03667 0.03547 -0.04225 -0.05750 6 1PX -0.18315 -0.06065 -0.03686 -0.01832 0.04677 7 1PY 0.12329 -0.02096 -0.07185 -0.00404 0.40798 8 1PZ -0.23740 0.03572 -0.03962 0.02652 -0.16508 9 3 C 1S -0.05566 0.00066 -0.00370 0.01823 0.00588 10 1PX 0.03592 0.01831 -0.23283 0.18107 0.01172 11 1PY 0.02488 0.10971 0.28395 0.02568 0.13368 12 1PZ 0.08673 -0.12408 -0.08743 0.25587 0.01881 13 4 C 1S 0.05563 0.00141 -0.00402 -0.01817 0.00614 14 1PX -0.03506 0.01738 -0.23387 -0.18162 0.01486 15 1PY 0.02571 -0.10883 -0.28258 0.02525 -0.13440 16 1PZ -0.08563 -0.12495 -0.08849 -0.25549 0.02404 17 5 C 1S 0.12102 0.01926 0.01786 0.08047 -0.00814 18 1PX -0.01997 0.20441 0.16003 -0.14918 0.03907 19 1PY -0.05885 0.01694 -0.04527 0.39649 0.00147 20 1PZ 0.04874 0.01680 0.35697 0.05767 0.03109 21 6 H 1S 0.09254 0.02081 0.04090 -0.27345 0.00464 22 7 H 1S -0.09326 0.01908 0.04092 0.27346 -0.00102 23 8 H 1S 0.09301 0.01880 0.03560 0.20172 -0.06255 24 9 H 1S -0.09372 0.01805 0.03622 -0.20252 -0.05792 25 10 O 1S -0.08435 0.00365 0.04474 0.02397 -0.13457 26 1PX 0.27487 0.12751 0.03412 -0.06190 0.00924 27 1PY -0.12287 -0.01719 0.06739 0.08550 -0.30968 28 1PZ 0.16654 -0.05338 0.06988 0.08998 -0.04882 29 11 O 1S 0.08430 0.00413 0.04528 -0.02694 -0.13385 30 1PX -0.27630 0.12671 0.03355 0.06297 0.00794 31 1PY -0.12200 0.01652 -0.06885 0.09316 0.30751 32 1PZ -0.16722 -0.05397 0.06886 -0.08966 -0.04386 33 12 C 1S -0.18806 -0.03762 0.03496 0.04102 -0.05841 34 1PX 0.18424 -0.05971 -0.03653 0.01860 0.04511 35 1PY 0.12112 0.02124 0.07245 -0.01268 -0.40672 36 1PZ 0.23787 0.03638 -0.03876 -0.03028 -0.16664 37 13 C 1S -0.07287 0.03014 -0.00721 0.03593 0.00125 38 1PX -0.04710 0.37570 -0.20207 -0.18571 0.01647 39 1PY 0.02738 0.01303 -0.26793 0.01347 -0.02768 40 1PZ -0.09999 -0.21990 -0.22221 -0.12382 -0.02600 41 14 H 1S -0.08858 0.19016 -0.10290 -0.13508 0.01274 42 15 H 1S -0.06953 -0.26253 0.03885 0.03499 -0.01548 43 16 C 1S 0.07278 0.03102 -0.00717 -0.03572 0.00210 44 1PX 0.04628 0.37577 -0.20079 0.18618 0.01161 45 1PY 0.02567 -0.01272 0.26988 0.01200 0.02758 46 1PZ 0.10111 -0.21898 -0.22078 0.12257 -0.02778 47 17 H 1S 0.08822 0.19035 -0.10291 0.13524 0.00930 48 18 H 1S 0.06994 -0.26184 0.03915 -0.03626 -0.01383 49 19 C 1S 0.00015 -0.04431 -0.00789 0.00066 0.06987 50 1PX 0.00007 0.14151 -0.00742 -0.00438 -0.36767 51 1PY 0.33560 0.00168 0.00036 -0.04583 0.00128 52 1PZ 0.00275 -0.32577 0.06762 -0.00203 -0.11612 53 20 H 1S -0.00047 0.15213 -0.02656 -0.00236 -0.20511 54 21 H 1S 0.00122 -0.24843 0.03314 -0.00070 -0.01997 55 22 H 1S -0.30898 -0.03013 0.00149 0.02426 0.24618 56 23 H 1S 0.30903 -0.02926 0.00221 -0.01877 0.24696 21 22 23 24 25 O O O O O Eigenvalues -- -0.48969 -0.48863 -0.47553 -0.46287 -0.43239 1 1 C 1S 0.01087 -0.00288 0.01232 -0.02315 -0.03823 2 1PX 0.04658 -0.04272 0.08921 0.17997 -0.16609 3 1PY -0.06369 0.00103 -0.20435 0.02279 0.12360 4 1PZ 0.07646 0.00792 -0.07991 -0.11647 -0.19044 5 2 C 1S 0.00043 -0.07219 -0.00267 0.01053 0.01856 6 1PX -0.03081 -0.10134 -0.15437 -0.25525 -0.05171 7 1PY 0.06837 0.03572 0.02012 0.12908 0.01553 8 1PZ 0.00438 -0.17544 0.08934 0.27018 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-0.02517 -0.08523 16 1PZ -0.24578 -0.03391 -0.03183 -0.08029 0.03780 17 5 C 1S 0.28949 0.03352 -0.04161 -0.32981 -0.16339 18 1PX -0.16218 -0.03971 0.01572 0.13285 -0.11392 19 1PY 0.11312 0.11877 0.04158 -0.01823 0.32889 20 1PZ -0.04559 -0.02291 0.02828 0.15295 -0.00271 21 6 H 1S -0.09297 0.07669 0.05413 0.22901 0.42696 22 7 H 1S -0.09369 0.08960 -0.02900 -0.23689 0.42354 23 8 H 1S -0.18018 0.00043 0.00541 0.20627 0.20889 24 9 H 1S -0.18060 0.00201 -0.00453 -0.20951 0.20578 25 10 O 1S -0.00142 -0.00604 0.02479 -0.00312 0.00129 26 1PX 0.00202 -0.05664 -0.01741 -0.00264 0.01401 27 1PY 0.00004 0.05641 -0.05147 0.00693 -0.01354 28 1PZ 0.01992 -0.06042 0.00856 -0.00312 0.00474 29 11 O 1S -0.00144 0.00177 -0.02552 0.00308 0.00132 30 1PX 0.00206 -0.05940 -0.00081 0.00232 0.01400 31 1PY -0.00021 -0.03774 -0.06622 0.00655 0.01348 32 1PZ 0.01983 -0.05505 -0.02681 0.00312 0.00484 33 12 C 1S 0.03728 -0.28166 -0.13423 0.01464 0.05483 34 1PX 0.00307 0.04623 0.13618 -0.02865 -0.01423 35 1PY -0.03591 0.22161 0.41398 -0.04117 -0.05908 36 1PZ -0.02515 0.11805 0.30923 -0.01689 -0.03711 37 13 C 1S -0.07800 -0.03204 -0.00910 0.09938 -0.13349 38 1PX 0.29083 0.01020 0.01318 0.12687 0.04338 39 1PY 0.04403 0.00969 -0.01548 -0.01163 0.04313 40 1PZ -0.00575 0.01792 0.01342 -0.05804 -0.09410 41 14 H 1S -0.20582 0.01316 -0.01917 -0.18929 0.08349 42 15 H 1S 0.26351 0.01931 0.00090 0.04397 0.17940 43 16 C 1S -0.07821 -0.03351 -0.00061 -0.09649 -0.13515 44 1PX 0.29051 0.01393 -0.00917 -0.12742 0.03853 45 1PY -0.04520 -0.00455 -0.01742 -0.01062 -0.04283 46 1PZ -0.00484 0.02121 -0.00769 0.05913 -0.09196 47 17 H 1S -0.20543 0.00657 0.02158 0.18705 0.08890 48 18 H 1S 0.26338 0.01894 0.00501 -0.04722 0.17600 49 19 C 1S -0.03654 0.06751 0.01042 0.00001 0.00152 50 1PX 0.00532 -0.02808 -0.00449 -0.00015 0.01344 51 1PY 0.00015 0.00860 -0.05486 0.00545 -0.00015 52 1PZ -0.05091 -0.01404 -0.00250 -0.00027 0.02420 53 20 H 1S 0.00290 -0.01942 -0.00296 0.00003 -0.00498 54 21 H 1S 0.07990 -0.03019 -0.00452 0.00032 -0.02995 55 22 H 1S -0.05786 0.41966 0.55889 -0.05190 -0.10507 56 23 H 1S -0.05870 0.56968 -0.40441 0.05408 -0.10504 51 52 53 54 55 V V V V V Eigenvalues -- 0.22335 0.23068 0.23403 0.23768 0.23982 1 1 C 1S 0.11480 0.18364 0.17867 -0.09710 0.07813 2 1PX -0.07767 -0.01904 0.07236 0.07515 -0.09574 3 1PY 0.06140 0.19331 0.26095 -0.02162 -0.29672 4 1PZ -0.00621 -0.03418 0.03802 0.10093 0.00701 5 2 C 1S -0.00121 -0.01577 -0.00601 -0.00719 -0.00337 6 1PX 0.00437 0.00301 0.01464 -0.01091 0.00418 7 1PY -0.00560 -0.01367 -0.02500 0.00542 0.00412 8 1PZ 0.00440 0.00044 0.00857 -0.00554 -0.00571 9 3 C 1S 0.05520 -0.20343 -0.31191 -0.04235 0.05092 10 1PX 0.00190 0.08210 0.11790 -0.09395 0.25070 11 1PY -0.10095 0.17045 -0.13361 0.04540 0.21113 12 1PZ 0.01857 0.11191 0.15196 -0.08325 0.31649 13 4 C 1S -0.05583 -0.19944 0.31385 0.04292 -0.05467 14 1PX -0.00242 0.07930 -0.11948 0.09413 -0.24953 15 1PY -0.10100 -0.17335 -0.13050 0.04490 0.21107 16 1PZ -0.01911 0.10818 -0.15395 0.08316 -0.31404 17 5 C 1S -0.11635 0.18063 -0.18115 0.09747 -0.07748 18 1PX 0.07705 -0.02013 -0.07169 -0.07471 0.09204 19 1PY 0.06347 -0.18949 0.26410 -0.02104 -0.29752 20 1PZ 0.00648 -0.03591 -0.03651 -0.10045 -0.01214 21 6 H 1S 0.12852 -0.28562 0.33670 -0.06796 -0.19381 22 7 H 1S -0.12520 -0.29042 -0.33267 0.06738 0.19313 23 8 H 1S 0.07673 0.31688 -0.31217 0.04188 -0.33933 24 9 H 1S -0.07618 0.32139 0.30877 -0.04263 0.34367 25 10 O 1S -0.00032 0.00134 -0.00129 0.00081 -0.00014 26 1PX -0.00334 -0.00148 -0.00081 0.00750 -0.00089 27 1PY 0.00464 -0.00022 0.00347 -0.00803 -0.00078 28 1PZ 0.00399 -0.01152 -0.00144 -0.01309 0.00051 29 11 O 1S 0.00032 0.00137 0.00127 -0.00079 0.00009 30 1PX 0.00348 -0.00142 0.00078 -0.00751 0.00084 31 1PY 0.00477 0.00043 0.00339 -0.00808 -0.00089 32 1PZ -0.00390 -0.01155 0.00165 0.01294 -0.00019 33 12 C 1S 0.00179 -0.01569 0.00613 0.00713 0.00362 34 1PX -0.00456 0.00273 -0.01469 0.01085 -0.00401 35 1PY -0.00614 0.01315 -0.02497 0.00541 0.00387 36 1PZ -0.00475 0.00028 -0.00865 0.00557 0.00578 37 13 C 1S 0.08276 -0.19818 0.03906 0.38257 0.13151 38 1PX -0.41555 -0.04000 0.06486 0.12318 -0.07487 39 1PY -0.02166 0.12676 -0.10899 -0.05246 0.05101 40 1PZ 0.15778 -0.10656 -0.02002 0.20207 -0.04662 41 14 H 1S 0.26073 0.21818 -0.10763 -0.39061 -0.00385 42 15 H 1S -0.40919 0.18851 -0.00721 -0.29686 -0.07978 43 16 C 1S -0.08316 -0.19830 -0.03528 -0.38422 -0.12558 44 1PX 0.41612 -0.03980 -0.06442 -0.12345 0.07623 45 1PY -0.02207 -0.12745 -0.10650 -0.05188 0.05395 46 1PZ -0.15752 -0.10695 0.02090 -0.20310 0.04856 47 17 H 1S -0.26054 0.21838 0.10360 0.39244 -0.00181 48 18 H 1S 0.40999 0.18890 0.00394 0.29797 0.07551 49 19 C 1S -0.00007 0.02542 -0.00017 0.00014 -0.00024 50 1PX 0.00006 0.00955 -0.00010 0.00005 -0.00013 51 1PY 0.00809 -0.00004 0.00163 -0.01315 -0.00026 52 1PZ 0.00002 0.02617 -0.00022 0.00013 -0.00033 53 20 H 1S 0.00000 -0.01380 0.00010 -0.00007 0.00013 54 21 H 1S 0.00006 -0.05471 0.00044 -0.00036 0.00063 55 22 H 1S -0.01289 0.02030 -0.03385 0.00445 0.00185 56 23 H 1S 0.01190 0.02099 0.03378 -0.00436 -0.00212 56 V Eigenvalues -- 0.24103 1 1 C 1S 0.04450 2 1PX -0.13261 3 1PY 0.00254 4 1PZ -0.18810 5 2 C 1S 0.00914 6 1PX 0.00682 7 1PY 0.00616 8 1PZ 0.00543 9 3 C 1S -0.23975 10 1PX 0.01955 11 1PY 0.18265 12 1PZ 0.06586 13 4 C 1S -0.23963 14 1PX 0.02403 15 1PY -0.18603 16 1PZ 0.07159 17 5 C 1S 0.04694 18 1PX -0.13463 19 1PY 0.00350 20 1PZ -0.18854 21 6 H 1S -0.02074 22 7 H 1S -0.02280 23 8 H 1S 0.28211 24 9 H 1S 0.27468 25 10 O 1S -0.00214 26 1PX -0.00334 27 1PY 0.00625 28 1PZ 0.01505 29 11 O 1S -0.00213 30 1PX -0.00342 31 1PY -0.00635 32 1PZ 0.01506 33 12 C 1S 0.00910 34 1PX 0.00686 35 1PY -0.00628 36 1PZ 0.00525 37 13 C 1S 0.30130 38 1PX 0.06519 39 1PY -0.18097 40 1PZ 0.08158 41 14 H 1S -0.28819 42 15 H 1S -0.22245 43 16 C 1S 0.30199 44 1PX 0.06409 45 1PY 0.17937 46 1PZ 0.08126 47 17 H 1S -0.28701 48 18 H 1S -0.22257 49 19 C 1S -0.02275 50 1PX -0.01357 51 1PY 0.00011 52 1PZ -0.03240 53 20 H 1S 0.01311 54 21 H 1S 0.06252 55 22 H 1S -0.00776 56 23 H 1S -0.00776 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11994 2 1PX 0.02905 0.95190 3 1PY 0.05337 0.01518 1.04629 4 1PZ -0.00803 0.00945 -0.00773 0.96721 5 2 C 1S 0.01291 0.08337 -0.04149 -0.04444 1.12747 6 1PX -0.07130 -0.22056 0.09627 0.15056 -0.10885 7 1PY 0.01141 0.05320 -0.01192 -0.02793 0.02687 8 1PZ 0.07305 0.21044 -0.07028 -0.11730 -0.08431 9 3 C 1S 0.00147 0.00415 0.00682 -0.00238 -0.00561 10 1PX -0.00045 -0.00659 -0.01234 0.01304 -0.03797 11 1PY -0.00259 0.02303 0.00834 0.00569 -0.00549 12 1PZ -0.00503 0.02858 -0.01084 -0.01038 0.02829 13 4 C 1S 0.30559 -0.34167 -0.23853 -0.27392 -0.00854 14 1PX 0.36855 0.23030 -0.35433 -0.56796 -0.01732 15 1PY 0.22317 -0.30417 -0.03165 -0.16605 -0.00078 16 1PZ 0.27185 -0.66549 -0.09759 0.11282 0.01541 17 5 C 1S -0.03384 -0.03162 0.02961 0.01085 -0.00318 18 1PX -0.03218 -0.20440 0.07161 0.12190 0.00050 19 1PY -0.02967 -0.07117 0.03305 0.04242 -0.00554 20 1PZ 0.01097 0.12126 -0.04209 -0.12565 -0.00109 21 6 H 1S 0.01496 0.01282 -0.01101 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0.02217 -0.02007 0.01880 0.00121 42 15 H 1S 0.01505 -0.01985 -0.00223 0.05026 0.00579 43 16 C 1S 0.23041 0.14265 -0.20220 0.34967 -0.00131 44 1PX -0.13362 0.05489 0.08048 -0.21177 -0.00327 45 1PY 0.16509 0.06431 -0.02747 0.26179 0.00150 46 1PZ -0.43726 -0.26129 0.31689 -0.49049 -0.00631 47 17 H 1S -0.00574 0.01612 0.00192 -0.00586 0.00083 48 18 H 1S -0.00247 -0.04088 0.01410 0.02392 0.01092 49 19 C 1S 0.00087 0.00651 -0.00224 -0.00284 0.02049 50 1PX -0.00105 -0.00572 0.00163 0.00219 -0.00202 51 1PY 0.00168 0.00738 0.00002 -0.00010 0.04177 52 1PZ -0.00087 -0.00720 0.00149 0.00361 -0.00370 53 20 H 1S -0.00203 -0.00592 0.00132 0.00319 0.02703 54 21 H 1S 0.00143 0.00667 -0.00349 -0.00595 0.02668 55 22 H 1S 0.00876 0.03093 -0.01341 -0.01860 -0.04374 56 23 H 1S 0.00321 0.00808 0.00496 -0.01522 0.62066 6 7 8 9 10 6 1PX 0.91598 7 1PY -0.08872 0.97885 8 1PZ -0.12201 -0.06065 0.97747 9 3 C 1S 0.00940 -0.00122 -0.00945 1.10266 10 1PX 0.13272 -0.02061 -0.13358 -0.04976 1.02689 11 1PY 0.01223 -0.00352 -0.01628 -0.03516 0.02505 12 1PZ -0.10143 0.01651 0.10205 -0.03536 -0.01335 13 4 C 1S -0.00278 -0.00645 -0.00260 0.27489 -0.02299 14 1PX -0.01157 -0.02228 0.00843 -0.02516 0.30866 15 1PY -0.00067 0.00139 0.00197 -0.48028 0.03064 16 1PZ 0.00621 0.01571 -0.01547 0.02415 -0.18773 17 5 C 1S 0.01621 -0.00272 -0.01751 0.30577 0.36673 18 1PX -0.00112 0.01176 -0.01298 -0.34014 0.23489 19 1PY -0.00455 0.00801 -0.00201 0.24185 0.35651 20 1PZ 0.00306 -0.00928 0.00609 -0.27288 -0.56570 21 6 H 1S 0.01041 -0.01034 -0.00905 -0.01947 -0.02730 22 7 H 1S 0.00470 0.00328 0.00736 0.04686 -0.00554 23 8 H 1S -0.01449 0.00001 0.01306 -0.01595 0.00597 24 9 H 1S -0.00526 -0.00081 0.00301 0.57356 -0.41153 25 10 O 1S 0.22297 0.09801 0.17888 -0.00014 0.00218 26 1PX -0.30995 -0.23001 -0.45817 -0.00420 -0.04607 27 1PY -0.26633 0.02054 -0.20957 -0.00104 -0.00676 28 1PZ -0.43823 -0.14900 -0.11006 0.00027 0.04407 29 11 O 1S -0.02832 -0.03242 -0.02595 0.00377 0.00409 30 1PX -0.13151 -0.02428 0.07703 -0.00779 0.01445 31 1PY -0.01146 0.03747 -0.02229 0.00411 0.00254 32 1PZ 0.08810 -0.05107 -0.13789 -0.00344 -0.01200 33 12 C 1S -0.07028 -0.49915 0.04656 -0.00850 -0.01709 34 1PX 0.47933 -0.02280 -0.31760 -0.00274 -0.01167 35 1PY 0.02358 -0.59640 -0.08247 0.00646 0.02221 36 1PZ -0.31788 0.07575 0.46643 -0.00249 0.00890 37 13 C 1S 0.01936 -0.00151 -0.01951 -0.00059 -0.00233 38 1PX -0.00716 -0.00183 0.00659 0.01274 -0.02143 39 1PY 0.00444 -0.00207 0.00181 -0.00143 0.00177 40 1PZ -0.03320 0.00506 0.02972 0.00601 0.05462 41 14 H 1S 0.00120 -0.00273 0.00013 0.03596 -0.00742 42 15 H 1S -0.01164 0.00138 0.01101 0.00323 0.08048 43 16 C 1S 0.00716 0.00072 0.00005 -0.02172 -0.00713 44 1PX 0.02138 -0.00292 -0.00040 0.00474 -0.01030 45 1PY -0.00048 0.00407 -0.00084 0.00981 0.04415 46 1PZ -0.00578 -0.00116 -0.00635 0.01985 -0.01895 47 17 H 1S 0.02207 0.00062 -0.00692 0.00509 0.00331 48 18 H 1S -0.03459 0.00349 0.02717 0.00485 -0.00321 49 19 C 1S 0.02192 0.04987 0.03420 -0.00163 -0.00608 50 1PX 0.01240 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3 C -0.203212 4 C -0.204386 5 C -0.086529 6 H 0.130626 7 H 0.130606 8 H 0.141844 9 H 0.141763 10 O -0.421773 11 O -0.421268 12 C -0.000043 13 C -0.257304 14 H 0.143659 15 H 0.138272 16 C -0.257478 17 H 0.143613 18 H 0.138289 19 C 0.207179 20 H 0.127744 21 H 0.124591 22 H 0.184521 23 H 0.184389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045262 2 C 0.184626 3 C -0.061448 4 C -0.062542 5 C 0.044098 10 O -0.421773 11 O -0.421268 12 C 0.184478 13 C 0.024628 16 C 0.024424 19 C 0.459515 APT charges: 1 1 C -0.085344 2 C 0.000237 3 C -0.203212 4 C -0.204386 5 C -0.086529 6 H 0.130626 7 H 0.130606 8 H 0.141844 9 H 0.141763 10 O -0.421773 11 O -0.421268 12 C -0.000043 13 C -0.257304 14 H 0.143659 15 H 0.138272 16 C -0.257478 17 H 0.143613 18 H 0.138289 19 C 0.207179 20 H 0.127744 21 H 0.124591 22 H 0.184521 23 H 0.184389 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.045262 2 C 0.184626 3 C -0.061448 4 C -0.062542 5 C 0.044098 10 O -0.421773 11 O -0.421268 12 C 0.184478 13 C 0.024628 16 C 0.024424 19 C 0.459515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1957 Y= -0.0025 Z= 0.2582 Tot= 0.3240 N-N= 3.831148090678D+02 E-N=-6.899011101518D+02 KE=-3.755479904487D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172753 -1.026765 2 O -1.084210 -1.115921 3 O -1.063018 -0.868928 4 O -0.973492 -0.970705 5 O -0.948327 -0.985868 6 O -0.947302 -0.969564 7 O -0.874401 -0.803527 8 O -0.806738 -0.746302 9 O -0.787618 -0.809626 10 O -0.763025 -0.792986 11 O -0.658419 -0.624310 12 O -0.646644 -0.612870 13 O -0.625747 -0.623764 14 O -0.597701 -0.641638 15 O -0.574392 -0.471557 16 O -0.571050 -0.539853 17 O -0.557720 -0.580356 18 O -0.526824 -0.501082 19 O -0.506956 -0.529543 20 O -0.502059 -0.456663 21 O -0.489688 -0.517939 22 O -0.488627 -0.340176 23 O -0.475528 -0.412845 24 O -0.462874 -0.466815 25 O -0.432389 -0.424677 26 O -0.425483 -0.430768 27 O -0.422271 -0.444824 28 O -0.394403 -0.396558 29 O -0.311355 -0.379001 30 O -0.303934 -0.291969 31 V 0.015897 -0.301765 32 V 0.017775 -0.278577 33 V 0.058072 -0.187334 34 V 0.077857 -0.151813 35 V 0.084382 -0.259570 36 V 0.107436 -0.134149 37 V 0.150389 -0.219291 38 V 0.153157 -0.230247 39 V 0.158678 -0.117557 40 V 0.169361 -0.200368 41 V 0.177097 -0.273154 42 V 0.177547 -0.222955 43 V 0.183356 -0.192292 44 V 0.184425 -0.245927 45 V 0.198591 -0.252588 46 V 0.204486 -0.243097 47 V 0.208438 -0.256500 48 V 0.208673 -0.237223 49 V 0.216236 -0.266269 50 V 0.217473 -0.265513 51 V 0.223352 -0.252853 52 V 0.230677 -0.265856 53 V 0.234031 -0.247244 54 V 0.237682 -0.268677 55 V 0.239820 -0.206248 56 V 0.241034 -0.245396 Total kinetic energy from orbitals=-3.755479904487D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.807 -0.108 82.494 16.977 0.067 46.103 Calling FoFJK, ICntrl= 100147 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 -0.016049191 0.005835540 0.009871533 2 6 0.015931832 -0.005614305 -0.010027052 3 6 0.000214495 0.000049404 0.000178467 4 6 0.000201397 -0.000063372 0.000166510 5 6 -0.015886366 -0.005800842 0.009686771 6 1 -0.000038868 -0.000002598 -0.000006572 7 1 -0.000030681 0.000004559 -0.000008152 8 1 0.000010484 0.000043801 0.000011444 9 1 0.000010326 -0.000044186 0.000014833 10 8 0.000053314 0.000017764 -0.000008150 11 8 0.000058143 -0.000014883 -0.000009360 12 6 0.015747365 0.005591114 -0.009851743 13 6 -0.000024068 0.000013387 -0.000053814 14 1 -0.000003051 -0.000025879 0.000012210 15 1 -0.000007010 -0.000018843 0.000015650 16 6 -0.000026208 -0.000009988 -0.000048895 17 1 -0.000002829 0.000024565 0.000013121 18 1 -0.000008478 0.000018807 0.000014743 19 6 -0.000001082 -0.000001902 -0.000007203 20 1 0.000008039 0.000000189 0.000001269 21 1 -0.000007628 0.000000620 0.000028474 22 1 -0.000077838 -0.000052886 0.000004489 23 1 -0.000072098 0.000049932 0.000001428 ------------------------------------------------------------------- Cartesian Forces: Max 0.016049191 RMS 0.004710939 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016441268 RMS 0.001777718 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03062 0.00118 0.00148 0.00225 0.00412 Eigenvalues --- 0.00491 0.00948 0.01024 0.01054 0.01275 Eigenvalues --- 0.01499 0.01574 0.01884 0.01933 0.02055 Eigenvalues --- 0.02137 0.02450 0.02625 0.02720 0.02915 Eigenvalues --- 0.03083 0.03254 0.03296 0.03471 0.03878 Eigenvalues --- 0.04113 0.04375 0.04526 0.04714 0.04790 Eigenvalues --- 0.05049 0.05308 0.05667 0.07442 0.08096 Eigenvalues --- 0.09522 0.10191 0.10465 0.11675 0.12978 Eigenvalues --- 0.17438 0.20421 0.20552 0.21095 0.22834 Eigenvalues --- 0.23453 0.24102 0.25554 0.26058 0.26340 Eigenvalues --- 0.26427 0.26611 0.27629 0.28084 0.28673 Eigenvalues --- 0.29988 0.30182 0.31096 0.35312 0.39460 Eigenvalues --- 0.50755 0.52838 0.61279 Eigenvectors required to have negative eigenvalues: R1 R13 D38 D36 D29 1 -0.52586 -0.51255 -0.18102 0.17897 0.13493 D33 D37 D14 D78 D46 1 0.13366 -0.13343 -0.12967 -0.12874 0.12706 RFO step: Lambda0=1.017054828D-02 Lambda=-4.06054966D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.922 Iteration 1 RMS(Cart)= 0.02565019 RMS(Int)= 0.00160471 Iteration 2 RMS(Cart)= 0.00132717 RMS(Int)= 0.00087302 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00087301 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01644 0.00000 -0.14476 -0.14534 4.01206 R2 2.58975 0.00040 0.00000 0.03216 0.03265 2.62240 R3 2.06075 0.00000 0.00000 -0.00088 -0.00088 2.05988 R4 2.84665 -0.00061 0.00000 0.00338 0.00342 2.85007 R5 2.66961 -0.00049 0.00000 0.00092 0.00093 2.67054 R6 2.60443 -0.00182 0.00000 0.03596 0.03562 2.64005 R7 2.02526 0.00006 0.00000 0.00388 0.00388 2.02914 R8 2.70218 0.00140 0.00000 -0.03878 -0.03770 2.66448 R9 2.58932 0.00043 0.00000 0.03180 0.03233 2.62164 R10 2.05109 0.00001 0.00000 -0.00023 -0.00023 2.05085 R11 2.05098 0.00001 0.00000 -0.00031 -0.00031 2.05067 R12 2.06058 0.00000 0.00000 -0.00099 -0.00099 2.05959 R13 4.17010 0.01604 0.00000 -0.14148 -0.14210 4.02800 R14 2.84627 -0.00055 0.00000 0.00322 0.00318 2.84945 R15 4.45174 0.00265 0.00000 0.04100 0.04121 4.49295 R16 2.74689 0.00035 0.00000 -0.00209 -0.00259 2.74430 R17 2.66886 -0.00059 0.00000 0.00049 0.00053 2.66938 R18 4.45032 0.00308 0.00000 0.03115 0.03142 4.48174 R19 2.74714 -0.00007 0.00000 -0.00215 -0.00277 2.74437 R20 2.02489 0.00006 0.00000 0.00364 0.00364 2.02853 R21 2.09526 0.00145 0.00000 0.00021 0.00048 2.09574 R22 2.09903 0.00002 0.00000 -0.00183 -0.00183 2.09719 R23 2.91064 0.00022 0.00000 0.00090 0.00075 2.91140 R24 4.33515 0.00024 0.00000 -0.03072 -0.03058 4.30457 R25 2.09516 0.00117 0.00000 -0.00003 0.00017 2.09533 R26 2.09903 0.00002 0.00000 -0.00165 -0.00165 2.09739 R27 2.07528 0.00001 0.00000 0.00044 0.00044 2.07572 R28 2.07349 -0.00051 0.00000 0.00015 0.00005 2.07354 A1 1.65067 0.00166 0.00000 0.02992 0.03047 1.68114 A2 1.70103 -0.00045 0.00000 0.00837 0.00808 1.70911 A3 1.65881 -0.00176 0.00000 0.04157 0.04221 1.70101 A4 2.11619 0.00033 0.00000 -0.00905 -0.00945 2.10673 A5 2.11757 -0.00040 0.00000 -0.02118 -0.02347 2.09411 A6 1.99880 0.00021 0.00000 0.00309 0.00193 2.00073 A7 1.78188 -0.00111 0.00000 0.00240 0.00216 1.78403 A8 1.88274 -0.00077 0.00000 0.00096 0.00080 1.88355 A9 1.43811 0.00091 0.00000 0.11026 0.11249 1.55061 A10 1.91406 0.00060 0.00000 -0.00689 -0.00713 1.90693 A11 1.94370 0.00007 0.00000 -0.00408 -0.00820 1.93550 A12 2.34319 -0.00034 0.00000 -0.04209 -0.04651 2.29667 A13 2.06422 0.00018 0.00000 -0.00793 -0.00858 2.05563 A14 2.07561 0.00000 0.00000 0.01992 0.02026 2.09587 A15 2.12764 -0.00014 0.00000 -0.01138 -0.01106 2.11657 A16 2.06383 0.00013 0.00000 -0.00825 -0.00895 2.05489 A17 2.12772 -0.00012 0.00000 -0.01126 -0.01093 2.11679 A18 2.07581 0.00002 0.00000 0.02010 0.02047 2.09628 A19 2.11637 0.00032 0.00000 -0.00885 -0.00921 2.10716 A20 1.64830 0.00168 0.00000 0.02988 0.03043 1.67874 A21 2.11850 -0.00035 0.00000 -0.02031 -0.02252 2.09599 A22 1.70242 -0.00051 0.00000 0.00791 0.00761 1.71002 A23 1.99904 0.00015 0.00000 0.00319 0.00214 2.00119 A24 1.65584 -0.00168 0.00000 0.03952 0.04013 1.69597 A25 1.58917 0.00065 0.00000 0.00188 0.00160 1.59077 A26 1.86849 -0.00078 0.00000 0.00502 0.00530 1.87379 A27 1.54609 -0.00019 0.00000 -0.01344 -0.01322 1.53287 A28 1.58952 0.00089 0.00000 0.00186 0.00166 1.59118 A29 1.86842 -0.00058 0.00000 0.00523 0.00551 1.87394 A30 1.54737 -0.00028 0.00000 -0.01091 -0.01083 1.53654 A31 1.88125 -0.00065 0.00000 0.00062 0.00047 1.88172 A32 1.91461 0.00052 0.00000 -0.00689 -0.00710 1.90751 A33 2.34459 -0.00034 0.00000 -0.04088 -0.04512 2.29947 A34 1.78161 -0.00114 0.00000 0.00359 0.00338 1.78499 A35 1.43404 0.00085 0.00000 0.10769 0.10977 1.54380 A36 1.94447 0.00012 0.00000 -0.00355 -0.00757 1.93690 A37 1.92072 0.00055 0.00000 -0.00437 -0.00397 1.91675 A38 1.87691 -0.00064 0.00000 0.00668 0.00666 1.88356 A39 1.97590 0.00042 0.00000 -0.00951 -0.00986 1.96604 A40 1.84426 0.00017 0.00000 0.00444 0.00442 1.84868 A41 1.92959 -0.00044 0.00000 0.00157 0.00143 1.93102 A42 1.91104 -0.00009 0.00000 0.00238 0.00246 1.91349 A43 1.91031 0.00185 0.00000 -0.03124 -0.03130 1.87901 A44 0.92890 -0.00063 0.00000 -0.00047 -0.00075 0.92814 A45 2.17002 0.00123 0.00000 -0.02123 -0.02145 2.14857 A46 1.97591 0.00063 0.00000 -0.00919 -0.00952 1.96639 A47 1.92089 0.00006 0.00000 -0.00358 -0.00322 1.91767 A48 1.87666 -0.00058 0.00000 0.00595 0.00595 1.88261 A49 1.92964 -0.00039 0.00000 0.00172 0.00157 1.93121 A50 1.91102 -0.00026 0.00000 0.00207 0.00214 1.91316 A51 1.84428 0.00052 0.00000 0.00413 0.00416 1.84843 A52 1.90822 0.00245 0.00000 -0.03511 -0.03502 1.87320 A53 1.85903 0.00025 0.00000 0.00316 0.00280 1.86183 A54 1.89033 0.00003 0.00000 -0.00152 -0.00151 1.88882 A55 1.89719 0.00015 0.00000 0.00134 0.00158 1.89877 A56 1.89026 0.00007 0.00000 -0.00161 -0.00159 1.88867 A57 1.89702 -0.00034 0.00000 0.00113 0.00119 1.89820 A58 2.02334 -0.00012 0.00000 -0.00204 -0.00206 2.02128 A59 1.77731 0.00117 0.00000 0.01630 0.01638 1.79369 D1 -3.03541 0.00082 0.00000 0.00880 0.00896 -3.02645 D2 -1.01929 0.00069 0.00000 0.00255 0.00227 -1.01702 D3 1.32229 0.00052 0.00000 -0.00660 -0.00530 1.31699 D4 1.11206 0.00022 0.00000 0.01043 0.01037 1.12244 D5 3.12819 0.00008 0.00000 0.00418 0.00368 3.13187 D6 -0.81341 -0.00008 0.00000 -0.00498 -0.00389 -0.81731 D7 -0.90520 0.00041 0.00000 -0.00186 -0.00171 -0.90691 D8 1.11092 0.00027 0.00000 -0.00811 -0.00840 1.10252 D9 -2.83068 0.00011 0.00000 -0.01727 -0.01598 -2.84666 D10 1.17008 -0.00029 0.00000 -0.01643 -0.01632 1.15376 D11 -1.77921 -0.00051 0.00000 -0.02217 -0.02214 -1.80135 D12 2.94322 0.00031 0.00000 0.01066 0.01049 2.95370 D13 -0.00608 0.00008 0.00000 0.00493 0.00467 -0.00141 D14 -0.55325 0.00082 0.00000 -0.08073 -0.08022 -0.63348 D15 2.78064 0.00060 0.00000 -0.08647 -0.08604 2.69460 D16 -1.19019 -0.00146 0.00000 0.01953 0.01960 -1.17059 D17 0.97907 -0.00146 0.00000 0.01229 0.01230 0.99138 D18 2.97981 -0.00112 0.00000 0.01859 0.01881 2.99863 D19 0.52862 -0.00066 0.00000 0.07729 0.07680 0.60542 D20 2.69789 -0.00067 0.00000 0.07005 0.06950 2.76739 D21 -1.58456 -0.00033 0.00000 0.07634 0.07601 -1.50855 D22 -2.94559 -0.00015 0.00000 -0.01030 -0.01047 -2.95606 D23 -0.77632 -0.00015 0.00000 -0.01754 -0.01777 -0.79409 D24 1.22442 0.00018 0.00000 -0.01124 -0.01126 1.21316 D25 0.43126 -0.00075 0.00000 0.00030 -0.00035 0.43091 D26 1.98185 -0.00076 0.00000 -0.01313 -0.01364 1.96821 D27 -1.56189 0.00042 0.00000 0.00077 0.00051 -1.56138 D28 -0.01130 0.00041 0.00000 -0.01266 -0.01278 -0.02408 D29 1.94056 -0.00017 0.00000 0.12068 0.12174 2.06230 D30 -2.79204 -0.00018 0.00000 0.10725 0.10845 -2.68359 D31 0.00031 -0.00002 0.00000 0.00172 0.00175 0.00206 D32 -1.92623 0.00138 0.00000 0.00050 0.00096 -1.92527 D33 1.68464 0.00041 0.00000 0.14225 0.13967 1.82431 D34 1.92765 -0.00141 0.00000 0.00170 0.00126 1.92891 D35 0.00111 -0.00001 0.00000 0.00048 0.00047 0.00158 D36 -2.67120 -0.00098 0.00000 0.14223 0.13918 -2.53202 D37 -1.69090 -0.00042 0.00000 -0.14212 -0.13943 -1.83033 D38 2.66574 0.00098 0.00000 -0.14334 -0.14022 2.52552 D39 -0.00657 0.00001 0.00000 -0.00159 -0.00151 -0.00808 D40 0.00096 0.00000 0.00000 0.00038 0.00040 0.00136 D41 2.95610 0.00020 0.00000 0.00252 0.00266 2.95876 D42 -2.95474 -0.00021 0.00000 -0.00190 -0.00200 -2.95675 D43 0.00039 -0.00001 0.00000 0.00024 0.00025 0.00065 D44 -2.94116 -0.00032 0.00000 -0.00931 -0.00914 -2.95030 D45 -1.16785 0.00021 0.00000 0.01728 0.01716 -1.15070 D46 0.55064 -0.00078 0.00000 0.07938 0.07892 0.62956 D47 0.00870 -0.00009 0.00000 -0.00345 -0.00319 0.00552 D48 1.78201 0.00044 0.00000 0.02314 0.02310 1.80512 D49 -2.78268 -0.00055 0.00000 0.08524 0.08486 -2.69781 D50 1.01859 -0.00068 0.00000 -0.00575 -0.00553 1.01307 D51 3.03463 -0.00086 0.00000 -0.01159 -0.01175 3.02287 D52 -1.32300 -0.00051 0.00000 0.00362 0.00241 -1.32059 D53 -3.12894 -0.00009 0.00000 -0.00727 -0.00681 -3.13575 D54 -1.11291 -0.00027 0.00000 -0.01310 -0.01303 -1.12594 D55 0.81265 0.00008 0.00000 0.00211 0.00113 0.81378 D56 -1.11177 -0.00033 0.00000 0.00466 0.00493 -1.10684 D57 0.90427 -0.00052 0.00000 -0.00118 -0.00130 0.90297 D58 2.82983 -0.00017 0.00000 0.01403 0.01286 2.84269 D59 -2.69346 0.00052 0.00000 -0.06596 -0.06548 -2.75894 D60 1.58895 0.00039 0.00000 -0.07261 -0.07229 1.51666 D61 -0.52441 0.00068 0.00000 -0.07424 -0.07375 -0.59815 D62 0.77640 0.00005 0.00000 0.01907 0.01928 0.79568 D63 -1.22437 -0.00009 0.00000 0.01242 0.01246 -1.21191 D64 2.94546 0.00021 0.00000 0.01079 0.01101 2.95646 D65 -0.97915 0.00140 0.00000 -0.00927 -0.00926 -0.98841 D66 -2.97992 0.00126 0.00000 -0.01592 -0.01607 -2.99599 D67 1.18991 0.00156 0.00000 -0.01755 -0.01753 1.17238 D68 0.03604 -0.00063 0.00000 0.00321 0.00366 0.03970 D69 -1.83212 0.00017 0.00000 -0.00162 -0.00146 -1.83358 D70 0.01673 -0.00064 0.00000 0.01953 0.01983 0.03656 D71 2.04662 -0.00041 0.00000 0.01854 0.01867 2.06529 D72 -2.02447 -0.00045 0.00000 0.01587 0.01614 -2.00833 D73 1.59917 0.00000 0.00000 0.01727 0.01727 1.61643 D74 -2.65413 0.00022 0.00000 0.01628 0.01611 -2.63802 D75 -0.44203 0.00019 0.00000 0.01360 0.01358 -0.42845 D76 1.56158 -0.00042 0.00000 0.00111 0.00127 1.56285 D77 -0.42997 0.00067 0.00000 0.00137 0.00191 -0.42806 D78 -1.93487 0.00015 0.00000 -0.11675 -0.11783 -2.05270 D79 0.00955 -0.00039 0.00000 0.01188 0.01203 0.02158 D80 -1.98200 0.00069 0.00000 0.01215 0.01267 -1.96933 D81 2.79629 0.00017 0.00000 -0.10598 -0.10708 2.68921 D82 -0.03789 0.00090 0.00000 -0.00541 -0.00563 -0.04352 D83 -2.11251 0.00058 0.00000 0.00051 0.00020 -2.11231 D84 1.83021 0.00030 0.00000 -0.00035 -0.00028 1.82993 D85 -0.24441 -0.00002 0.00000 0.00557 0.00555 -0.23886 D86 -0.01608 0.00063 0.00000 -0.01924 -0.01954 -0.03563 D87 -2.04602 0.00043 0.00000 -0.01831 -0.01844 -2.06446 D88 2.02523 0.00077 0.00000 -0.01543 -0.01559 2.00964 D89 -1.59928 -0.00023 0.00000 -0.01775 -0.01779 -1.61707 D90 2.65397 -0.00043 0.00000 -0.01681 -0.01669 2.63728 D91 0.44204 -0.00009 0.00000 -0.01394 -0.01384 0.42820 D92 0.75655 0.00107 0.00000 -0.02584 -0.02595 0.73060 D93 1.77145 0.00138 0.00000 -0.04449 -0.04438 1.72707 D94 2.77798 0.00068 0.00000 -0.01775 -0.01771 2.76028 D95 -2.49030 0.00099 0.00000 -0.03640 -0.03614 -2.52644 D96 -1.43904 0.00044 0.00000 -0.01154 -0.01146 -1.45050 D97 -0.42414 0.00075 0.00000 -0.03019 -0.02988 -0.45402 D98 -0.00237 -0.00002 0.00000 -0.00186 -0.00188 -0.00424 D99 -2.16686 -0.00026 0.00000 0.00835 0.00815 -2.15870 D100 2.09130 -0.00052 0.00000 0.00111 0.00091 2.09221 D101 2.16186 0.00068 0.00000 -0.01346 -0.01323 2.14862 D102 -0.00263 0.00044 0.00000 -0.00325 -0.00320 -0.00584 D103 -2.02766 0.00018 0.00000 -0.01048 -0.01044 -2.03811 D104 -2.09634 0.00058 0.00000 -0.00577 -0.00556 -2.10190 D105 2.02235 0.00034 0.00000 0.00444 0.00447 2.02682 D106 -0.00268 0.00008 0.00000 -0.00279 -0.00277 -0.00545 D107 0.33362 0.00019 0.00000 -0.00694 -0.00695 0.32667 D108 -1.23015 -0.00109 0.00000 0.02195 0.02177 -1.20838 D109 -0.75281 -0.00133 0.00000 0.02698 0.02699 -0.72582 D110 1.44295 -0.00076 0.00000 0.01378 0.01356 1.45651 D111 -2.77405 -0.00097 0.00000 0.01953 0.01935 -2.75470 D112 1.55162 -0.00014 0.00000 0.01119 0.01099 1.56261 D113 -0.46515 -0.00034 0.00000 0.00612 0.00618 -0.45897 D114 -2.59824 -0.00007 0.00000 0.00880 0.00879 -2.58945 Item Value Threshold Converged? Maximum Force 0.016441 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.122049 0.001800 NO RMS Displacement 0.026051 0.001200 NO Predicted change in Energy= 3.939554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943629 0.126500 -0.014608 2 6 0 0.754376 -0.523291 -1.110995 3 6 0 -1.893133 -1.924380 -0.806701 4 6 0 -1.888944 -0.514407 -0.802880 5 6 0 -0.953376 -2.575886 -0.021184 6 1 0 -0.793147 -3.649427 -0.119638 7 1 0 -0.779054 1.200240 -0.105067 8 1 0 -2.486059 0.033679 -1.524437 9 1 0 -2.493208 -2.464658 -1.531828 10 8 0 1.822661 -0.059448 -0.310543 11 8 0 1.820948 -2.389316 -0.316317 12 6 0 0.754513 -1.920339 -1.115160 13 6 0 -0.554124 -2.000041 1.313976 14 1 0 0.439266 -2.393380 1.611270 15 1 0 -1.269931 -2.374225 2.075050 16 6 0 -0.551779 -0.459406 1.318736 17 1 0 0.440775 -0.070830 1.624162 18 1 0 -1.270745 -0.088050 2.078367 19 6 0 2.496349 -1.226204 0.231459 20 1 0 3.531785 -1.226150 -0.135160 21 1 0 2.375694 -1.229180 1.322073 22 1 0 0.503392 -2.632883 -1.877736 23 1 0 0.508584 0.191723 -1.873447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.123091 0.000000 3 C 2.394802 3.010806 0.000000 4 C 1.387715 2.661232 1.409984 0.000000 5 C 2.702411 2.883964 1.387314 2.395001 0.000000 6 H 3.780384 3.626340 2.158197 3.390566 1.089889 7 H 1.090040 2.516716 3.390680 2.158428 3.781078 8 H 2.160390 3.313845 2.168109 1.085168 3.379158 9 H 3.378942 3.806942 1.085265 2.167943 2.159977 10 O 2.788282 1.413191 4.187036 3.771657 3.758000 11 O 3.750099 2.291536 3.775055 4.185131 2.796209 12 C 2.878272 1.397054 2.665557 3.010320 2.131527 13 C 2.537524 3.126251 2.509171 2.910314 1.507863 14 H 3.302374 3.317719 3.392143 3.844375 2.153524 15 H 3.275175 4.204124 2.982488 3.482037 2.129571 16 C 1.508191 2.759296 2.909100 2.508443 2.536958 17 H 2.154317 2.790009 3.846020 3.393359 3.305469 18 H 2.129221 3.802970 3.476074 2.977504 3.270804 19 C 3.704566 2.308840 4.564295 4.561503 3.712960 20 H 4.676915 3.026593 5.510738 5.507879 4.685237 21 H 3.826550 3.007785 4.820567 4.818035 3.834144 22 H 3.630332 2.258598 2.718902 3.371428 2.360552 23 H 2.359758 1.073775 3.374031 2.718984 3.637013 6 7 8 9 10 6 H 0.000000 7 H 4.849710 0.000000 8 H 4.290067 2.507856 0.000000 9 H 2.507622 4.290157 2.498358 0.000000 10 O 4.445992 2.897923 4.477419 5.089528 0.000000 11 O 2.908617 4.437291 5.087314 4.482754 2.329875 12 C 2.525086 3.620791 3.806178 3.319275 2.291564 13 C 2.198376 3.508002 3.990611 3.474840 3.471897 14 H 2.468307 4.164640 4.927555 4.299250 3.324814 15 H 2.582657 4.215528 4.498141 3.809745 4.540195 16 C 3.507623 2.198475 3.473932 3.989474 2.907315 17 H 4.167705 2.468570 4.300111 4.929396 2.377566 18 H 4.212212 2.582409 3.804208 4.491791 3.908563 19 C 4.100740 4.090128 5.430918 5.434946 1.452219 20 H 4.957575 4.946879 6.303309 6.307545 2.076790 21 H 4.240009 4.229805 5.773566 5.777314 2.083159 22 H 2.409416 4.413599 4.021466 3.021186 3.289245 23 H 4.418686 2.408794 3.019051 4.022911 2.057318 11 12 13 14 15 11 O 0.000000 12 C 1.412577 0.000000 13 C 2.906949 2.760359 0.000000 14 H 2.371636 2.785062 1.109018 0.000000 15 H 3.907991 3.805500 1.109787 1.771104 0.000000 16 C 3.468110 3.124832 1.540645 2.192716 2.180433 17 H 3.323509 3.320091 2.192692 2.322587 2.904384 18 H 4.537499 4.202091 2.180263 2.908068 2.286178 19 C 1.452259 2.308507 3.328070 2.738206 4.347602 20 H 2.076713 3.025813 4.403811 3.738465 5.409212 21 H 2.082782 3.007663 3.029541 2.277883 3.894699 22 H 2.057500 1.073453 3.421382 3.497805 4.340057 23 H 3.287661 2.257496 4.011589 4.339449 5.033670 16 17 18 19 20 16 C 0.000000 17 H 1.108801 0.000000 18 H 1.109890 1.770847 0.000000 19 C 3.325844 2.738594 4.347121 0.000000 20 H 4.401955 3.739562 5.409183 1.098425 0.000000 21 H 3.026988 2.275290 3.894954 1.097272 1.860130 22 H 4.006847 4.339508 5.027374 3.224799 3.766515 23 H 3.426131 3.508106 4.342939 3.223719 3.764539 21 22 23 21 H 0.000000 22 H 3.964174 0.000000 23 H 3.964394 2.824614 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 -1.079320 1.351121 0.104609 2 6 0 0.618551 0.703244 -0.993117 3 6 0 -2.029669 -0.697341 -0.692710 4 6 0 -2.024813 0.712616 -0.685395 5 6 0 -1.090344 -1.351235 0.091339 6 1 0 -0.930608 -2.424605 -0.009749 7 1 0 -0.914223 2.425004 0.016836 8 1 0 -2.621554 1.262770 -1.405687 9 1 0 -2.629885 -1.235537 -1.419267 10 8 0 1.686929 1.164597 -0.191350 11 8 0 1.684114 -1.165248 -0.202896 12 6 0 0.618027 -0.693789 -1.000742 13 6 0 -0.691031 -0.778888 1.427983 14 1 0 0.302125 -1.173432 1.724459 15 1 0 -1.407135 -1.154617 2.188016 16 6 0 -0.687958 0.761730 1.436560 17 1 0 0.304732 1.149078 1.743103 18 1 0 -1.406868 1.131543 2.196995 19 6 0 2.359979 -0.003817 0.347866 20 1 0 3.395473 -0.003345 -0.018589 21 1 0 2.239150 -0.009437 1.438450 22 1 0 0.366690 -1.404324 -1.765120 23 1 0 0.373218 1.420260 -1.753835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9081057 1.1051085 1.0284169 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8976878956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\EXO\exodioxole TS pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001202 -0.000826 0.000214 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.537738282247E-02 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9999 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 0.005408115 0.002440076 0.002110820 2 6 -0.002290747 0.007773828 0.001038927 3 6 -0.003260048 0.007633598 -0.003973856 4 6 -0.003332024 -0.007640327 -0.004050795 5 6 0.005398327 -0.002439539 0.002094325 6 1 -0.000177824 -0.000238574 0.000053242 7 1 -0.000166004 0.000249345 0.000058874 8 1 -0.000436331 -0.000073916 0.000264154 9 1 -0.000437524 0.000072471 0.000267705 10 8 0.001136233 -0.000058319 0.000130356 11 8 0.001043813 -0.000074759 0.000061452 12 6 -0.002299047 -0.007775975 0.000945523 13 6 -0.000104483 -0.000057865 0.000534902 14 1 -0.000261424 0.000073184 0.000187648 15 1 0.000105635 0.000014724 0.000200879 16 6 -0.000183317 0.000080355 0.000628377 17 1 -0.000212324 -0.000069433 0.000126128 18 1 0.000118798 -0.000018531 0.000206051 19 6 0.000351836 0.000058313 0.000166709 20 1 -0.000010214 0.000007755 0.000011249 21 1 -0.000140645 0.000025839 0.000044346 22 1 -0.000100893 -0.000160920 -0.000564973 23 1 -0.000149910 0.000178671 -0.000542042 ------------------------------------------------------------------- Cartesian Forces: Max 0.007775975 RMS 0.002371776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006275416 RMS 0.000866277 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05597 0.00120 0.00149 0.00232 0.00411 Eigenvalues --- 0.00510 0.00948 0.01024 0.01064 0.01283 Eigenvalues --- 0.01520 0.01573 0.01886 0.01947 0.02087 Eigenvalues --- 0.02191 0.02455 0.02624 0.02719 0.02921 Eigenvalues --- 0.03138 0.03249 0.03300 0.03480 0.03871 Eigenvalues --- 0.04109 0.04374 0.04533 0.04711 0.04785 Eigenvalues --- 0.05041 0.05360 0.06118 0.07434 0.08089 Eigenvalues --- 0.09514 0.10182 0.10464 0.11666 0.12973 Eigenvalues --- 0.17431 0.20409 0.20547 0.21091 0.22829 Eigenvalues --- 0.23448 0.24096 0.25553 0.26054 0.26333 Eigenvalues --- 0.26427 0.26609 0.27628 0.28077 0.28669 Eigenvalues --- 0.29978 0.30176 0.31081 0.35156 0.39369 Eigenvalues --- 0.50750 0.52814 0.61001 Eigenvectors required to have negative eigenvalues: R1 R13 D38 D36 D29 1 -0.53508 -0.52225 -0.16748 0.16611 0.13050 D78 R8 D30 D33 D81 1 -0.12581 -0.12377 0.12190 0.12055 -0.12021 RFO step: Lambda0=3.879384862D-04 Lambda=-4.52561661D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00702580 RMS(Int)= 0.00005385 Iteration 2 RMS(Cart)= 0.00004850 RMS(Int)= 0.00002730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01206 -0.00194 0.00000 0.04124 0.04122 4.05328 R2 2.62240 0.00628 0.00000 0.00455 0.00457 2.62698 R3 2.05988 0.00022 0.00000 -0.00065 -0.00065 2.05923 R4 2.85007 0.00079 0.00000 -0.00103 -0.00105 2.84901 R5 2.67054 0.00054 0.00000 -0.00071 -0.00071 2.66984 R6 2.64005 0.00569 0.00000 0.00586 0.00583 2.64588 R7 2.02914 0.00054 0.00000 -0.00042 -0.00042 2.02872 R8 2.66448 -0.00429 0.00000 -0.00712 -0.00706 2.65742 R9 2.62164 0.00623 0.00000 0.00466 0.00469 2.62633 R10 2.05085 0.00003 0.00000 0.00033 0.00033 2.05118 R11 2.05067 0.00003 0.00000 0.00038 0.00038 2.05105 R12 2.05959 0.00020 0.00000 -0.00059 -0.00059 2.05900 R13 4.02800 -0.00192 0.00000 0.03599 0.03598 4.06398 R14 2.84945 0.00080 0.00000 -0.00075 -0.00078 2.84867 R15 4.49295 0.00025 0.00000 0.03428 0.03428 4.52723 R16 2.74430 0.00081 0.00000 0.00004 0.00005 2.74434 R17 2.66938 0.00058 0.00000 -0.00062 -0.00060 2.66878 R18 4.48174 0.00021 0.00000 0.04299 0.04298 4.52472 R19 2.74437 0.00092 0.00000 0.00032 0.00033 2.74470 R20 2.02853 0.00053 0.00000 -0.00023 -0.00023 2.02830 R21 2.09574 0.00002 0.00000 -0.00073 -0.00073 2.09501 R22 2.09719 0.00006 0.00000 0.00057 0.00057 2.09776 R23 2.91140 0.00051 0.00000 0.00070 0.00067 2.91206 R24 4.30457 0.00009 0.00000 -0.00436 -0.00434 4.30023 R25 2.09533 0.00003 0.00000 -0.00039 -0.00040 2.09493 R26 2.09739 0.00006 0.00000 0.00038 0.00038 2.09777 R27 2.07572 -0.00001 0.00000 -0.00041 -0.00041 2.07532 R28 2.07354 0.00014 0.00000 0.00064 0.00067 2.07422 A1 1.68114 -0.00014 0.00000 -0.01208 -0.01205 1.66909 A2 1.70911 -0.00008 0.00000 0.00333 0.00331 1.71242 A3 1.70101 0.00028 0.00000 -0.00527 -0.00526 1.69576 A4 2.10673 0.00023 0.00000 -0.00028 -0.00028 2.10645 A5 2.09411 -0.00026 0.00000 0.00401 0.00390 2.09801 A6 2.00073 0.00001 0.00000 0.00241 0.00240 2.00313 A7 1.78403 0.00052 0.00000 0.00826 0.00826 1.79229 A8 1.88355 -0.00029 0.00000 -0.00180 -0.00179 1.88175 A9 1.55061 0.00010 0.00000 -0.01881 -0.01879 1.53182 A10 1.90693 -0.00070 0.00000 -0.00106 -0.00108 1.90585 A11 1.93550 0.00047 0.00000 0.00472 0.00474 1.94024 A12 2.29667 0.00015 0.00000 0.00509 0.00495 2.30162 A13 2.05563 0.00015 0.00000 0.00390 0.00384 2.05947 A14 2.09587 -0.00019 0.00000 0.00056 0.00055 2.09642 A15 2.11657 0.00011 0.00000 -0.00214 -0.00215 2.11442 A16 2.05489 0.00013 0.00000 0.00428 0.00422 2.05910 A17 2.11679 0.00012 0.00000 -0.00226 -0.00228 2.11452 A18 2.09628 -0.00018 0.00000 0.00038 0.00037 2.09664 A19 2.10716 0.00021 0.00000 -0.00036 -0.00036 2.10680 A20 1.67874 -0.00013 0.00000 -0.01186 -0.01184 1.66690 A21 2.09599 -0.00026 0.00000 0.00317 0.00308 2.09907 A22 1.71002 -0.00009 0.00000 0.00254 0.00252 1.71254 A23 2.00119 0.00003 0.00000 0.00235 0.00235 2.00353 A24 1.69597 0.00028 0.00000 -0.00257 -0.00255 1.69342 A25 1.59077 -0.00027 0.00000 -0.00955 -0.00953 1.58124 A26 1.87379 0.00032 0.00000 0.00072 0.00068 1.87447 A27 1.53287 -0.00007 0.00000 -0.00196 -0.00196 1.53090 A28 1.59118 -0.00028 0.00000 -0.00943 -0.00942 1.58175 A29 1.87394 0.00024 0.00000 0.00055 0.00048 1.87441 A30 1.53654 -0.00010 0.00000 -0.00692 -0.00692 1.52962 A31 1.88172 -0.00032 0.00000 -0.00170 -0.00171 1.88001 A32 1.90751 -0.00065 0.00000 -0.00095 -0.00095 1.90656 A33 2.29947 0.00014 0.00000 0.00384 0.00374 2.30321 A34 1.78499 0.00050 0.00000 0.00624 0.00625 1.79124 A35 1.54380 0.00013 0.00000 -0.01472 -0.01470 1.52911 A36 1.93690 0.00043 0.00000 0.00417 0.00417 1.94107 A37 1.91675 -0.00012 0.00000 0.00101 0.00099 1.91774 A38 1.88356 0.00012 0.00000 0.00033 0.00035 1.88391 A39 1.96604 0.00020 0.00000 0.00326 0.00324 1.96928 A40 1.84868 0.00005 0.00000 -0.00240 -0.00240 1.84629 A41 1.93102 -0.00002 0.00000 -0.00142 -0.00140 1.92961 A42 1.91349 -0.00023 0.00000 -0.00110 -0.00111 1.91238 A43 1.87901 -0.00003 0.00000 0.00329 0.00329 1.88230 A44 0.92814 0.00011 0.00000 -0.00489 -0.00491 0.92324 A45 2.14857 -0.00016 0.00000 0.00291 0.00291 2.15148 A46 1.96639 0.00020 0.00000 0.00287 0.00284 1.96923 A47 1.91767 -0.00007 0.00000 0.00021 0.00021 1.91788 A48 1.88261 0.00013 0.00000 0.00100 0.00101 1.88363 A49 1.93121 -0.00006 0.00000 -0.00139 -0.00139 1.92982 A50 1.91316 -0.00024 0.00000 -0.00084 -0.00084 1.91232 A51 1.84843 0.00003 0.00000 -0.00210 -0.00211 1.84633 A52 1.87320 -0.00008 0.00000 0.00670 0.00669 1.87988 A53 1.86183 0.00079 0.00000 0.00004 0.00000 1.86183 A54 1.88882 -0.00014 0.00000 -0.00005 -0.00005 1.88877 A55 1.89877 -0.00039 0.00000 -0.00083 -0.00082 1.89796 A56 1.88867 -0.00010 0.00000 0.00002 0.00002 1.88869 A57 1.89820 -0.00026 0.00000 -0.00069 -0.00068 1.89753 A58 2.02128 0.00017 0.00000 0.00144 0.00143 2.02271 A59 1.79369 0.00014 0.00000 0.01416 0.01418 1.80787 D1 -3.02645 0.00066 0.00000 -0.00074 -0.00073 -3.02718 D2 -1.01702 0.00000 0.00000 0.00115 0.00115 -1.01587 D3 1.31699 0.00013 0.00000 -0.00187 -0.00180 1.31519 D4 1.12244 0.00047 0.00000 0.00166 0.00166 1.12410 D5 3.13187 -0.00019 0.00000 0.00355 0.00354 3.13541 D6 -0.81731 -0.00006 0.00000 0.00053 0.00059 -0.81672 D7 -0.90691 0.00042 0.00000 -0.00039 -0.00036 -0.90727 D8 1.10252 -0.00024 0.00000 0.00150 0.00152 1.10404 D9 -2.84666 -0.00012 0.00000 -0.00152 -0.00143 -2.84809 D10 1.15376 0.00039 0.00000 0.00737 0.00739 1.16115 D11 -1.80135 -0.00004 0.00000 -0.00723 -0.00723 -1.80857 D12 2.95370 0.00026 0.00000 0.00358 0.00362 2.95733 D13 -0.00141 -0.00017 0.00000 -0.01102 -0.01100 -0.01240 D14 -0.63348 0.00022 0.00000 0.02006 0.02010 -0.61337 D15 2.69460 -0.00022 0.00000 0.00546 0.00548 2.70008 D16 -1.17059 -0.00013 0.00000 -0.00351 -0.00352 -1.17411 D17 0.99138 -0.00011 0.00000 -0.00311 -0.00312 0.98825 D18 2.99863 -0.00005 0.00000 -0.00495 -0.00495 2.99367 D19 0.60542 -0.00019 0.00000 -0.02003 -0.02004 0.58538 D20 2.76739 -0.00018 0.00000 -0.01963 -0.01965 2.74774 D21 -1.50855 -0.00011 0.00000 -0.02146 -0.02148 -1.53002 D22 -2.95606 -0.00018 0.00000 -0.00520 -0.00517 -2.96123 D23 -0.79409 -0.00016 0.00000 -0.00479 -0.00478 -0.79887 D24 1.21316 -0.00009 0.00000 -0.00663 -0.00661 1.20655 D25 0.43091 -0.00022 0.00000 -0.00333 -0.00331 0.42760 D26 1.96821 -0.00037 0.00000 -0.00835 -0.00835 1.95986 D27 -1.56138 0.00013 0.00000 -0.00483 -0.00483 -1.56620 D28 -0.02408 -0.00002 0.00000 -0.00986 -0.00986 -0.03394 D29 2.06230 0.00021 0.00000 -0.01957 -0.01953 2.04277 D30 -2.68359 0.00006 0.00000 -0.02459 -0.02456 -2.70815 D31 0.00206 -0.00001 0.00000 -0.00280 -0.00279 -0.00074 D32 -1.92527 -0.00012 0.00000 -0.00876 -0.00876 -1.93403 D33 1.82431 -0.00005 0.00000 -0.02374 -0.02378 1.80053 D34 1.92891 0.00012 0.00000 0.00539 0.00539 1.93430 D35 0.00158 0.00001 0.00000 -0.00057 -0.00057 0.00101 D36 -2.53202 0.00008 0.00000 -0.01555 -0.01559 -2.54761 D37 -1.83033 0.00005 0.00000 0.02346 0.02351 -1.80682 D38 2.52552 -0.00006 0.00000 0.01751 0.01755 2.54307 D39 -0.00808 0.00000 0.00000 0.00252 0.00253 -0.00555 D40 0.00136 -0.00001 0.00000 -0.00071 -0.00071 0.00065 D41 2.95876 0.00045 0.00000 0.01341 0.01345 2.97221 D42 -2.95675 -0.00046 0.00000 -0.01442 -0.01446 -2.97121 D43 0.00065 0.00000 0.00000 -0.00030 -0.00030 0.00035 D44 -2.95030 -0.00026 0.00000 -0.00424 -0.00427 -2.95457 D45 -1.15070 -0.00040 0.00000 -0.00884 -0.00886 -1.15956 D46 0.62956 -0.00021 0.00000 -0.01842 -0.01846 0.61110 D47 0.00552 0.00017 0.00000 0.00995 0.00994 0.01545 D48 1.80512 0.00003 0.00000 0.00535 0.00535 1.81046 D49 -2.69781 0.00022 0.00000 -0.00424 -0.00425 -2.70206 D50 1.01307 0.00002 0.00000 0.00401 0.00400 1.01706 D51 3.02287 -0.00061 0.00000 0.00513 0.00512 3.02799 D52 -1.32059 -0.00011 0.00000 0.00647 0.00642 -1.31418 D53 -3.13575 0.00018 0.00000 0.00141 0.00142 -3.13433 D54 -1.12594 -0.00044 0.00000 0.00253 0.00254 -1.12340 D55 0.81378 0.00006 0.00000 0.00387 0.00384 0.81761 D56 -1.10684 0.00025 0.00000 0.00381 0.00380 -1.10304 D57 0.90297 -0.00037 0.00000 0.00493 0.00492 0.90789 D58 2.84269 0.00013 0.00000 0.00627 0.00622 2.84891 D59 -2.75894 0.00017 0.00000 0.01607 0.01609 -2.74285 D60 1.51666 0.00010 0.00000 0.01821 0.01822 1.53488 D61 -0.59815 0.00019 0.00000 0.01731 0.01732 -0.58083 D62 0.79568 0.00016 0.00000 0.00337 0.00336 0.79904 D63 -1.21191 0.00010 0.00000 0.00551 0.00549 -1.20642 D64 2.95646 0.00019 0.00000 0.00460 0.00460 2.96106 D65 -0.98841 0.00012 0.00000 0.00125 0.00127 -0.98714 D66 -2.99599 0.00006 0.00000 0.00339 0.00340 -2.99259 D67 1.17238 0.00014 0.00000 0.00248 0.00250 1.17488 D68 0.03970 0.00055 0.00000 0.00263 0.00265 0.04234 D69 -1.83358 0.00022 0.00000 0.00161 0.00163 -1.83195 D70 0.03656 0.00005 0.00000 0.01615 0.01616 0.05272 D71 2.06529 0.00027 0.00000 0.01616 0.01616 2.08145 D72 -2.00833 0.00013 0.00000 0.01737 0.01738 -1.99095 D73 1.61643 -0.00026 0.00000 0.00550 0.00553 1.62196 D74 -2.63802 -0.00005 0.00000 0.00552 0.00553 -2.63249 D75 -0.42845 -0.00018 0.00000 0.00673 0.00674 -0.42171 D76 1.56285 -0.00019 0.00000 0.00057 0.00057 1.56341 D77 -0.42806 0.00019 0.00000 -0.00014 -0.00013 -0.42819 D78 -2.05270 -0.00025 0.00000 0.01255 0.01253 -2.04017 D79 0.02158 0.00000 0.00000 0.01075 0.01076 0.03233 D80 -1.96933 0.00038 0.00000 0.01005 0.01006 -1.95927 D81 2.68921 -0.00006 0.00000 0.02274 0.02272 2.71194 D82 -0.04352 -0.00051 0.00000 0.00265 0.00264 -0.04088 D83 -2.11231 -0.00033 0.00000 0.00104 0.00102 -2.11129 D84 1.82993 -0.00027 0.00000 0.00340 0.00341 1.83334 D85 -0.23886 -0.00008 0.00000 0.00179 0.00180 -0.23706 D86 -0.03563 -0.00004 0.00000 -0.01648 -0.01649 -0.05212 D87 -2.06446 -0.00024 0.00000 -0.01645 -0.01644 -2.08090 D88 2.00964 -0.00021 0.00000 -0.01779 -0.01780 1.99184 D89 -1.61707 0.00029 0.00000 -0.00441 -0.00443 -1.62150 D90 2.63728 0.00010 0.00000 -0.00438 -0.00438 2.63290 D91 0.42820 0.00012 0.00000 -0.00573 -0.00574 0.42246 D92 0.73060 -0.00017 0.00000 0.00230 0.00229 0.73289 D93 1.72707 -0.00006 0.00000 -0.00179 -0.00182 1.72525 D94 2.76028 -0.00007 0.00000 0.00188 0.00188 2.76216 D95 -2.52644 0.00005 0.00000 -0.00221 -0.00223 -2.52867 D96 -1.45050 -0.00033 0.00000 -0.00159 -0.00158 -1.45207 D97 -0.45402 -0.00021 0.00000 -0.00568 -0.00569 -0.45971 D98 -0.00424 0.00000 0.00000 0.00153 0.00152 -0.00272 D99 -2.15870 -0.00001 0.00000 0.00021 0.00022 -2.15849 D100 2.09221 0.00013 0.00000 0.00409 0.00409 2.09630 D101 2.14862 -0.00003 0.00000 0.00415 0.00412 2.15274 D102 -0.00584 -0.00004 0.00000 0.00283 0.00281 -0.00302 D103 -2.03811 0.00010 0.00000 0.00671 0.00669 -2.03142 D104 -2.10190 -0.00012 0.00000 -0.00027 -0.00028 -2.10218 D105 2.02682 -0.00013 0.00000 -0.00159 -0.00158 2.02524 D106 -0.00545 0.00001 0.00000 0.00229 0.00229 -0.00316 D107 0.32667 0.00021 0.00000 -0.00154 -0.00154 0.32513 D108 -1.20838 0.00005 0.00000 -0.00065 -0.00062 -1.20900 D109 -0.72582 0.00015 0.00000 -0.00619 -0.00617 -0.73199 D110 1.45651 0.00032 0.00000 -0.00335 -0.00336 1.45315 D111 -2.75470 0.00002 0.00000 -0.00632 -0.00632 -2.76102 D112 1.56261 0.00042 0.00000 -0.00130 -0.00128 1.56132 D113 -0.45897 -0.00016 0.00000 -0.00051 -0.00047 -0.45944 D114 -2.58945 0.00005 0.00000 -0.00100 -0.00098 -2.59043 Item Value Threshold Converged? Maximum Force 0.006275 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.030973 0.001800 NO RMS Displacement 0.007019 0.001200 NO Predicted change in Energy=-3.351791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954182 0.131273 -0.008085 2 6 0 0.763715 -0.521310 -1.114240 3 6 0 -1.889596 -1.923251 -0.813150 4 6 0 -1.886843 -0.517010 -0.809553 5 6 0 -0.960424 -2.579563 -0.014763 6 1 0 -0.804066 -3.653559 -0.110966 7 1 0 -0.795445 1.205663 -0.097145 8 1 0 -2.484198 0.030808 -1.531420 9 1 0 -2.488949 -2.464848 -1.538152 10 8 0 1.837581 -0.060722 -0.320060 11 8 0 1.834753 -2.390731 -0.329350 12 6 0 0.762910 -1.921435 -1.120167 13 6 0 -0.558059 -1.998940 1.316923 14 1 0 0.435855 -2.390108 1.613880 15 1 0 -1.270430 -2.372345 2.082032 16 6 0 -0.556537 -0.457950 1.321446 17 1 0 0.437127 -0.070306 1.623658 18 1 0 -1.270605 -0.087692 2.086506 19 6 0 2.505428 -1.228621 0.226753 20 1 0 3.544168 -1.228483 -0.129739 21 1 0 2.372596 -1.233053 1.316305 22 1 0 0.495518 -2.635791 -1.875310 23 1 0 0.500898 0.198613 -1.866009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144904 0.000000 3 C 2.396705 3.015983 0.000000 4 C 1.390136 2.668016 1.406248 0.000000 5 C 2.710851 2.901363 1.389794 2.396679 0.000000 6 H 3.789206 3.643554 2.159955 3.390925 1.089574 7 H 1.089698 2.539271 3.391155 2.160156 3.789715 8 H 2.161387 3.320815 2.165135 1.085371 3.381741 9 H 3.381784 3.812724 1.085440 2.165055 2.161079 10 O 2.815694 1.412817 4.195712 3.784063 3.777115 11 O 3.773841 2.293013 3.784623 4.194246 2.819155 12 C 2.898058 1.400138 2.670215 3.014976 2.150565 13 C 2.539758 3.137043 2.513151 2.912677 1.507450 14 H 3.304594 3.323031 3.393545 3.844015 2.153593 15 H 3.276692 4.216662 2.994516 3.490487 2.129693 16 C 1.507633 2.771217 2.912156 2.512838 2.539649 17 H 2.153824 2.793949 3.845136 3.394244 3.306651 18 H 2.129643 3.817232 3.487180 2.991858 3.274287 19 C 3.724697 2.309138 4.569480 4.568628 3.727667 20 H 4.700945 3.033192 5.520465 5.519440 4.704251 21 H 3.831820 3.000437 4.814273 4.814022 3.833255 22 H 3.639341 2.263225 2.706413 3.361654 2.363168 23 H 2.360863 1.073554 3.365305 2.707308 3.644288 6 7 8 9 10 6 H 0.000000 7 H 4.859250 0.000000 8 H 4.291281 2.507851 0.000000 9 H 2.507733 4.291516 2.495670 0.000000 10 O 4.464359 2.930230 4.489270 5.097296 0.000000 11 O 2.933563 4.461604 5.095308 4.490110 2.330029 12 C 2.544436 3.640574 3.811048 3.323341 2.292889 13 C 2.199353 3.510758 3.992862 3.478054 3.489341 14 H 2.471600 4.168126 4.927520 4.300624 3.336315 15 H 2.582295 4.216226 4.506153 3.820874 4.557783 16 C 3.510697 2.199337 3.477586 3.992387 2.929869 17 H 4.170034 2.471536 4.301032 4.928772 2.395705 18 H 4.214493 2.582030 3.817884 4.502596 3.931045 19 C 4.116689 4.114172 5.438171 5.439389 1.452244 20 H 4.978803 4.975777 6.315989 6.317493 2.076613 21 H 4.241124 4.240478 5.770211 5.770603 2.082856 22 H 2.416129 4.425520 4.013443 3.008312 3.294072 23 H 4.429711 2.413199 3.008472 4.017549 2.060081 11 12 13 14 15 11 O 0.000000 12 C 1.412260 0.000000 13 C 2.930745 2.773153 0.000000 14 H 2.394380 2.793140 1.108631 0.000000 15 H 3.931573 3.819931 1.110088 1.769433 0.000000 16 C 3.489847 3.137547 1.540997 2.191710 2.180147 17 H 3.339457 3.325866 2.191829 2.319823 2.902627 18 H 4.558903 4.216698 2.180102 2.904565 2.284657 19 C 1.452431 2.308800 3.341679 2.748873 4.359733 20 H 2.076720 3.032577 4.417545 3.748491 5.420397 21 H 2.082709 3.000226 3.029080 2.275586 3.893066 22 H 2.059999 1.073333 3.421397 3.498337 4.341490 23 H 3.293204 2.262639 4.010198 4.337665 5.033335 16 17 18 19 20 16 C 0.000000 17 H 1.108588 0.000000 18 H 1.110091 1.769429 0.000000 19 C 3.341843 2.751528 4.361058 0.000000 20 H 4.417628 3.750930 5.421732 1.098210 0.000000 21 H 3.029955 2.278703 3.895892 1.097628 1.861087 22 H 4.008623 4.339112 5.030704 3.230872 3.784415 23 H 3.421858 3.500594 4.340802 3.230293 3.783217 21 22 23 21 H 0.000000 22 H 3.959482 0.000000 23 H 3.959804 2.834425 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 -1.094765 1.355309 0.102132 2 6 0 0.629179 0.701733 -0.993984 3 6 0 -2.024709 -0.701396 -0.703702 4 6 0 -2.022900 0.704851 -0.702820 5 6 0 -1.099187 -1.355538 0.100683 6 1 0 -0.941633 -2.429615 0.007362 7 1 0 -0.936283 2.429630 0.011797 8 1 0 -2.616928 1.250869 -1.428784 9 1 0 -2.620000 -1.244798 -1.430697 10 8 0 1.698679 1.164576 -0.195236 11 8 0 1.697432 -1.165448 -0.200018 12 6 0 0.629326 -0.698401 -0.997198 13 6 0 -0.704000 -0.772069 1.433274 14 1 0 0.288645 -1.161996 1.736051 15 1 0 -1.420016 -1.144467 2.195465 16 6 0 -0.703515 0.768928 1.434813 17 1 0 0.288339 1.157822 1.741333 18 1 0 -1.421719 1.140190 2.195504 19 6 0 2.364498 -0.001815 0.357240 20 1 0 3.405041 -0.001672 0.006047 21 1 0 2.226115 -0.004224 1.446107 22 1 0 0.366259 -1.414398 -1.752306 23 1 0 0.369724 1.420023 -1.748478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003624 1.0966837 1.0219709 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3034919939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\EXO\exodioxole TS pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002164 0.002277 -0.000496 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543767365781E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9999 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 -0.000917820 0.000097066 0.000462320 2 6 0.000929011 -0.000572867 -0.000569463 3 6 0.000098449 -0.001093891 0.000200320 4 6 0.000130896 0.001116198 0.000234305 5 6 -0.000825435 -0.000099735 0.000438844 6 1 0.000078784 0.000055053 -0.000053211 7 1 0.000093209 -0.000069139 -0.000071033 8 1 0.000054212 0.000005876 -0.000074272 9 1 0.000052578 -0.000003983 -0.000073937 10 8 -0.000181794 0.000007549 -0.000058111 11 8 -0.000117121 -0.000018113 -0.000047134 12 6 0.000842192 0.000589054 -0.000514112 13 6 0.000055121 0.000034011 -0.000156511 14 1 -0.000004835 -0.000033058 0.000045726 15 1 -0.000004768 -0.000009462 -0.000016528 16 6 0.000048764 -0.000029372 -0.000147097 17 1 0.000003129 0.000011065 0.000036495 18 1 -0.000003264 0.000011764 -0.000009603 19 6 -0.000057078 -0.000002499 0.000127162 20 1 0.000002064 -0.000000117 0.000002947 21 1 -0.000002803 0.000011324 -0.000037362 22 1 -0.000148295 -0.000002381 0.000138833 23 1 -0.000125197 -0.000004344 0.000141422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116198 RMS 0.000332029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859743 RMS 0.000106999 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06536 0.00128 0.00150 0.00250 0.00412 Eigenvalues --- 0.00533 0.00950 0.01024 0.01156 0.01296 Eigenvalues --- 0.01537 0.01607 0.01886 0.01991 0.02087 Eigenvalues --- 0.02186 0.02454 0.02624 0.02721 0.02921 Eigenvalues --- 0.03136 0.03250 0.03300 0.03478 0.03873 Eigenvalues --- 0.04110 0.04374 0.04526 0.04712 0.04789 Eigenvalues --- 0.05043 0.05359 0.06215 0.07444 0.08092 Eigenvalues --- 0.09516 0.10194 0.10461 0.11670 0.12990 Eigenvalues --- 0.17437 0.20423 0.20555 0.21093 0.22830 Eigenvalues --- 0.23448 0.24096 0.25552 0.26057 0.26339 Eigenvalues --- 0.26426 0.26609 0.27628 0.28081 0.28669 Eigenvalues --- 0.29985 0.30178 0.31084 0.35228 0.39431 Eigenvalues --- 0.50751 0.52823 0.61014 Eigenvectors required to have negative eigenvalues: R1 R13 D38 D36 D29 1 -0.53932 -0.52189 -0.16478 0.16246 0.13076 R8 D30 D81 D33 D37 1 -0.12963 0.12805 -0.12552 0.12278 -0.12266 RFO step: Lambda0=2.008179653D-05 Lambda=-8.21627821D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194989 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05328 0.00070 0.00000 -0.00690 -0.00691 4.04638 R2 2.62698 -0.00033 0.00000 0.00118 0.00118 2.62815 R3 2.05923 -0.00005 0.00000 -0.00011 -0.00011 2.05912 R4 2.84901 -0.00010 0.00000 -0.00010 -0.00010 2.84891 R5 2.66984 -0.00013 0.00000 -0.00036 -0.00036 2.66948 R6 2.64588 -0.00028 0.00000 0.00125 0.00125 2.64713 R7 2.02872 -0.00007 0.00000 -0.00003 -0.00003 2.02869 R8 2.65742 0.00086 0.00000 0.00022 0.00022 2.65765 R9 2.62633 -0.00029 0.00000 0.00129 0.00129 2.62762 R10 2.05118 0.00002 0.00000 -0.00012 -0.00012 2.05107 R11 2.05105 0.00002 0.00000 -0.00010 -0.00010 2.05095 R12 2.05900 -0.00004 0.00000 -0.00006 -0.00006 2.05893 R13 4.06398 0.00066 0.00000 -0.00785 -0.00785 4.05613 R14 2.84867 -0.00010 0.00000 -0.00013 -0.00013 2.84854 R15 4.52723 0.00006 0.00000 0.00255 0.00255 4.52978 R16 2.74434 -0.00003 0.00000 0.00009 0.00009 2.74444 R17 2.66878 -0.00008 0.00000 -0.00010 -0.00010 2.66869 R18 4.52472 0.00008 0.00000 0.00036 0.00036 4.52508 R19 2.74470 -0.00004 0.00000 -0.00001 -0.00001 2.74468 R20 2.02830 -0.00006 0.00000 0.00001 0.00001 2.02832 R21 2.09501 0.00002 0.00000 0.00002 0.00003 2.09503 R22 2.09776 -0.00001 0.00000 0.00003 0.00003 2.09779 R23 2.91206 0.00004 0.00000 -0.00007 -0.00007 2.91199 R24 4.30023 -0.00001 0.00000 -0.00457 -0.00457 4.29567 R25 2.09493 0.00002 0.00000 -0.00004 -0.00004 2.09488 R26 2.09777 0.00000 0.00000 0.00005 0.00005 2.09782 R27 2.07532 0.00000 0.00000 0.00001 0.00001 2.07532 R28 2.07422 -0.00006 0.00000 -0.00014 -0.00014 2.07408 A1 1.66909 0.00005 0.00000 0.00111 0.00111 1.67020 A2 1.71242 -0.00004 0.00000 -0.00212 -0.00212 1.71030 A3 1.69576 -0.00008 0.00000 0.00290 0.00290 1.69866 A4 2.10645 -0.00005 0.00000 -0.00016 -0.00016 2.10630 A5 2.09801 0.00004 0.00000 -0.00099 -0.00100 2.09701 A6 2.00313 0.00004 0.00000 0.00037 0.00037 2.00350 A7 1.79229 -0.00010 0.00000 -0.00208 -0.00208 1.79021 A8 1.88175 0.00000 0.00000 -0.00017 -0.00017 1.88158 A9 1.53182 -0.00003 0.00000 0.00404 0.00404 1.53586 A10 1.90585 0.00005 0.00000 -0.00008 -0.00008 1.90577 A11 1.94024 -0.00002 0.00000 0.00033 0.00033 1.94057 A12 2.30162 0.00003 0.00000 -0.00152 -0.00153 2.30010 A13 2.05947 -0.00008 0.00000 -0.00089 -0.00089 2.05858 A14 2.09642 0.00004 0.00000 0.00042 0.00042 2.09684 A15 2.11442 0.00003 0.00000 0.00013 0.00013 2.11455 A16 2.05910 -0.00007 0.00000 -0.00092 -0.00092 2.05818 A17 2.11452 0.00003 0.00000 0.00014 0.00014 2.11465 A18 2.09664 0.00004 0.00000 0.00043 0.00043 2.09708 A19 2.10680 -0.00004 0.00000 -0.00030 -0.00030 2.10650 A20 1.66690 0.00004 0.00000 0.00176 0.00177 1.66867 A21 2.09907 0.00003 0.00000 -0.00104 -0.00105 2.09802 A22 1.71254 -0.00003 0.00000 -0.00166 -0.00166 1.71088 A23 2.00353 0.00003 0.00000 0.00029 0.00030 2.00383 A24 1.69342 -0.00007 0.00000 0.00243 0.00243 1.69585 A25 1.58124 0.00006 0.00000 0.00184 0.00184 1.58308 A26 1.87447 -0.00002 0.00000 0.00008 0.00008 1.87455 A27 1.53090 -0.00003 0.00000 -0.00344 -0.00344 1.52747 A28 1.58175 0.00006 0.00000 0.00163 0.00163 1.58338 A29 1.87441 -0.00003 0.00000 0.00013 0.00013 1.87455 A30 1.52962 -0.00002 0.00000 -0.00071 -0.00071 1.52891 A31 1.88001 0.00002 0.00000 0.00028 0.00028 1.88029 A32 1.90656 0.00004 0.00000 -0.00030 -0.00030 1.90626 A33 2.30321 0.00003 0.00000 -0.00148 -0.00149 2.30172 A34 1.79124 -0.00010 0.00000 -0.00083 -0.00083 1.79041 A35 1.52911 -0.00004 0.00000 0.00313 0.00314 1.53224 A36 1.94107 -0.00001 0.00000 0.00022 0.00021 1.94129 A37 1.91774 0.00001 0.00000 0.00015 0.00015 1.91789 A38 1.88391 -0.00004 0.00000 0.00003 0.00003 1.88394 A39 1.96928 0.00004 0.00000 -0.00055 -0.00055 1.96873 A40 1.84629 -0.00001 0.00000 -0.00013 -0.00013 1.84616 A41 1.92961 -0.00003 0.00000 0.00055 0.00055 1.93016 A42 1.91238 0.00002 0.00000 -0.00004 -0.00004 1.91234 A43 1.88230 0.00005 0.00000 -0.00296 -0.00296 1.87934 A44 0.92324 -0.00002 0.00000 0.00047 0.00047 0.92370 A45 2.15148 0.00005 0.00000 -0.00433 -0.00433 2.14715 A46 1.96923 0.00006 0.00000 -0.00047 -0.00047 1.96876 A47 1.91788 -0.00001 0.00000 0.00034 0.00034 1.91822 A48 1.88363 -0.00005 0.00000 -0.00001 -0.00001 1.88362 A49 1.92982 -0.00003 0.00000 0.00034 0.00034 1.93016 A50 1.91232 0.00001 0.00000 -0.00004 -0.00004 1.91228 A51 1.84633 0.00001 0.00000 -0.00016 -0.00016 1.84617 A52 1.87988 0.00007 0.00000 -0.00331 -0.00330 1.87658 A53 1.86183 -0.00004 0.00000 0.00005 0.00005 1.86187 A54 1.88877 0.00000 0.00000 -0.00015 -0.00015 1.88861 A55 1.89796 0.00003 0.00000 0.00001 0.00001 1.89797 A56 1.88869 0.00001 0.00000 -0.00016 -0.00015 1.88854 A57 1.89753 0.00002 0.00000 0.00023 0.00023 1.89776 A58 2.02271 -0.00002 0.00000 0.00002 0.00002 2.02273 A59 1.80787 0.00003 0.00000 0.00174 0.00174 1.80961 D1 -3.02718 -0.00007 0.00000 -0.00060 -0.00060 -3.02778 D2 -1.01587 -0.00006 0.00000 -0.00172 -0.00172 -1.01758 D3 1.31519 -0.00004 0.00000 -0.00176 -0.00176 1.31343 D4 1.12410 -0.00003 0.00000 -0.00026 -0.00026 1.12384 D5 3.13541 -0.00002 0.00000 -0.00137 -0.00137 3.13404 D6 -0.81672 0.00001 0.00000 -0.00142 -0.00141 -0.81813 D7 -0.90727 -0.00004 0.00000 -0.00083 -0.00083 -0.90810 D8 1.10404 -0.00003 0.00000 -0.00194 -0.00194 1.10209 D9 -2.84809 -0.00001 0.00000 -0.00199 -0.00199 -2.85008 D10 1.16115 -0.00002 0.00000 -0.00054 -0.00054 1.16062 D11 -1.80857 0.00003 0.00000 0.00173 0.00173 -1.80685 D12 2.95733 -0.00004 0.00000 -0.00240 -0.00240 2.95493 D13 -0.01240 0.00000 0.00000 -0.00013 -0.00013 -0.01253 D14 -0.61337 0.00004 0.00000 -0.00442 -0.00442 -0.61780 D15 2.70008 0.00008 0.00000 -0.00216 -0.00216 2.69793 D16 -1.17411 -0.00001 0.00000 0.00131 0.00131 -1.17280 D17 0.98825 -0.00001 0.00000 0.00167 0.00167 0.98992 D18 2.99367 -0.00003 0.00000 0.00166 0.00166 2.99533 D19 0.58538 0.00001 0.00000 0.00417 0.00417 0.58955 D20 2.74774 0.00000 0.00000 0.00453 0.00453 2.75227 D21 -1.53002 -0.00002 0.00000 0.00452 0.00452 -1.52550 D22 -2.96123 0.00006 0.00000 0.00216 0.00216 -2.95907 D23 -0.79887 0.00006 0.00000 0.00252 0.00252 -0.79635 D24 1.20655 0.00004 0.00000 0.00251 0.00251 1.20906 D25 0.42760 0.00000 0.00000 0.00062 0.00062 0.42822 D26 1.95986 -0.00001 0.00000 -0.00241 -0.00241 1.95745 D27 -1.56620 0.00003 0.00000 0.00185 0.00185 -1.56436 D28 -0.03394 0.00002 0.00000 -0.00118 -0.00118 -0.03512 D29 2.04277 -0.00007 0.00000 0.00431 0.00431 2.04709 D30 -2.70815 -0.00008 0.00000 0.00129 0.00129 -2.70686 D31 -0.00074 0.00000 0.00000 0.00153 0.00153 0.00079 D32 -1.93403 0.00008 0.00000 0.00250 0.00250 -1.93153 D33 1.80053 -0.00002 0.00000 0.00555 0.00554 1.80608 D34 1.93430 -0.00009 0.00000 -0.00101 -0.00101 1.93329 D35 0.00101 -0.00001 0.00000 -0.00003 -0.00003 0.00098 D36 -2.54761 -0.00011 0.00000 0.00301 0.00301 -2.54461 D37 -1.80682 0.00002 0.00000 -0.00333 -0.00332 -1.81014 D38 2.54307 0.00010 0.00000 -0.00235 -0.00235 2.54073 D39 -0.00555 0.00000 0.00000 0.00069 0.00069 -0.00486 D40 0.00065 0.00000 0.00000 0.00006 0.00006 0.00072 D41 2.97221 -0.00005 0.00000 -0.00221 -0.00221 2.97000 D42 -2.97121 0.00004 0.00000 0.00225 0.00225 -2.96896 D43 0.00035 0.00000 0.00000 -0.00002 -0.00002 0.00033 D44 -2.95457 0.00003 0.00000 0.00169 0.00169 -2.95288 D45 -1.15956 0.00001 0.00000 0.00076 0.00076 -1.15880 D46 0.61110 -0.00003 0.00000 0.00449 0.00449 0.61558 D47 0.01545 -0.00001 0.00000 -0.00049 -0.00049 0.01496 D48 1.81046 -0.00003 0.00000 -0.00142 -0.00142 1.80904 D49 -2.70206 -0.00008 0.00000 0.00230 0.00230 -2.69976 D50 1.01706 0.00005 0.00000 -0.00102 -0.00102 1.01605 D51 3.02799 0.00006 0.00000 -0.00163 -0.00163 3.02636 D52 -1.31418 0.00004 0.00000 -0.00074 -0.00074 -1.31492 D53 -3.13433 0.00002 0.00000 -0.00126 -0.00126 -3.13559 D54 -1.12340 0.00002 0.00000 -0.00187 -0.00187 -1.12528 D55 0.81761 0.00000 0.00000 -0.00099 -0.00099 0.81663 D56 -1.10304 0.00002 0.00000 -0.00077 -0.00077 -1.10380 D57 0.90789 0.00003 0.00000 -0.00138 -0.00138 0.90651 D58 2.84891 0.00001 0.00000 -0.00049 -0.00049 2.84842 D59 -2.74285 -0.00001 0.00000 -0.00499 -0.00499 -2.74784 D60 1.53488 0.00002 0.00000 -0.00493 -0.00493 1.52995 D61 -0.58083 -0.00001 0.00000 -0.00455 -0.00455 -0.58538 D62 0.79904 -0.00006 0.00000 -0.00224 -0.00224 0.79680 D63 -1.20642 -0.00003 0.00000 -0.00218 -0.00218 -1.20860 D64 2.96106 -0.00005 0.00000 -0.00180 -0.00180 2.95926 D65 -0.98714 0.00001 0.00000 -0.00165 -0.00165 -0.98879 D66 -2.99259 0.00003 0.00000 -0.00159 -0.00159 -2.99419 D67 1.17488 0.00001 0.00000 -0.00121 -0.00121 1.17367 D68 0.04234 -0.00007 0.00000 -0.00123 -0.00123 0.04112 D69 -1.83195 -0.00005 0.00000 -0.00124 -0.00124 -1.83319 D70 0.05272 -0.00002 0.00000 0.00190 0.00190 0.05463 D71 2.08145 -0.00004 0.00000 0.00167 0.00167 2.08313 D72 -1.99095 -0.00003 0.00000 0.00160 0.00160 -1.98935 D73 1.62196 0.00004 0.00000 0.00275 0.00275 1.62471 D74 -2.63249 0.00002 0.00000 0.00252 0.00252 -2.62997 D75 -0.42171 0.00002 0.00000 0.00245 0.00245 -0.41926 D76 1.56341 0.00000 0.00000 0.00100 0.00100 1.56442 D77 -0.42819 0.00000 0.00000 0.00121 0.00121 -0.42698 D78 -2.04017 0.00009 0.00000 -0.00195 -0.00195 -2.04212 D79 0.03233 0.00000 0.00000 0.00123 0.00123 0.03357 D80 -1.95927 0.00000 0.00000 0.00144 0.00144 -1.95783 D81 2.71194 0.00009 0.00000 -0.00172 -0.00172 2.71021 D82 -0.04088 0.00007 0.00000 -0.00188 -0.00188 -0.04276 D83 -2.11129 0.00004 0.00000 0.00154 0.00154 -2.10974 D84 1.83334 0.00004 0.00000 -0.00181 -0.00181 1.83154 D85 -0.23706 0.00001 0.00000 0.00161 0.00161 -0.23545 D86 -0.05212 0.00002 0.00000 -0.00192 -0.00193 -0.05405 D87 -2.08090 0.00003 0.00000 -0.00169 -0.00169 -2.08260 D88 1.99184 0.00004 0.00000 -0.00177 -0.00177 1.99007 D89 -1.62150 -0.00004 0.00000 -0.00341 -0.00341 -1.62491 D90 2.63290 -0.00003 0.00000 -0.00318 -0.00317 2.62973 D91 0.42246 -0.00002 0.00000 -0.00325 -0.00325 0.41921 D92 0.73289 0.00006 0.00000 -0.00020 -0.00021 0.73268 D93 1.72525 0.00006 0.00000 -0.00115 -0.00114 1.72411 D94 2.76216 0.00002 0.00000 -0.00016 -0.00016 2.76200 D95 -2.52867 0.00002 0.00000 -0.00110 -0.00110 -2.52977 D96 -1.45207 0.00002 0.00000 0.00000 0.00000 -1.45207 D97 -0.45971 0.00002 0.00000 -0.00094 -0.00094 -0.46065 D98 -0.00272 0.00000 0.00000 0.00027 0.00027 -0.00245 D99 -2.15849 -0.00001 0.00000 -0.00009 -0.00009 -2.15858 D100 2.09630 -0.00001 0.00000 -0.00008 -0.00008 2.09623 D101 2.15274 0.00003 0.00000 0.00048 0.00048 2.15322 D102 -0.00302 0.00002 0.00000 0.00012 0.00012 -0.00290 D103 -2.03142 0.00002 0.00000 0.00013 0.00013 -2.03128 D104 -2.10218 0.00002 0.00000 0.00062 0.00062 -2.10156 D105 2.02524 0.00001 0.00000 0.00026 0.00026 2.02550 D106 -0.00316 0.00000 0.00000 0.00027 0.00027 -0.00289 D107 0.32513 -0.00001 0.00000 -0.00210 -0.00210 0.32303 D108 -1.20900 -0.00003 0.00000 -0.00157 -0.00157 -1.21058 D109 -0.73199 -0.00007 0.00000 0.00201 0.00201 -0.72998 D110 1.45315 -0.00002 0.00000 0.00189 0.00189 1.45504 D111 -2.76102 -0.00002 0.00000 0.00194 0.00194 -2.75909 D112 1.56132 -0.00002 0.00000 0.00301 0.00301 1.56433 D113 -0.45944 0.00001 0.00000 0.00282 0.00282 -0.45662 D114 -2.59043 0.00000 0.00000 0.00283 0.00283 -2.58760 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.010683 0.001800 NO RMS Displacement 0.001951 0.001200 NO Predicted change in Energy= 5.935916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950744 0.130446 -0.008283 2 6 0 0.761960 -0.521429 -1.115827 3 6 0 -1.889818 -1.922902 -0.811992 4 6 0 -1.886711 -0.516545 -0.808021 5 6 0 -0.957689 -2.578884 -0.015596 6 1 0 -0.800245 -3.652560 -0.113225 7 1 0 -0.789791 1.204350 -0.098529 8 1 0 -2.484160 0.031992 -1.529181 9 1 0 -2.489554 -2.464522 -1.536566 10 8 0 1.835395 -0.060173 -0.321791 11 8 0 1.833069 -2.390263 -0.328916 12 6 0 0.761326 -1.922220 -1.120517 13 6 0 -0.557187 -1.999452 1.317092 14 1 0 0.435833 -2.391640 1.615742 15 1 0 -1.271233 -2.372674 2.080747 16 6 0 -0.555066 -0.458502 1.321896 17 1 0 0.438081 -0.070957 1.625840 18 1 0 -1.270317 -0.088132 2.085835 19 6 0 2.502247 -1.227494 0.227596 20 1 0 3.541689 -1.227478 -0.126850 21 1 0 2.367258 -1.230806 1.316812 22 1 0 0.496176 -2.636087 -1.876920 23 1 0 0.500696 0.196571 -1.869951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.141250 0.000000 3 C 2.396674 3.014692 0.000000 4 C 1.390759 2.666501 1.406366 0.000000 5 C 2.709349 2.898417 1.390476 2.396719 0.000000 6 H 3.787452 3.640010 2.160362 3.390832 1.089541 7 H 1.089642 2.533997 3.390986 2.160576 3.787866 8 H 2.161988 3.318800 2.165459 1.085316 3.381972 9 H 3.381930 3.811165 1.085378 2.165367 2.161721 10 O 2.810195 1.412626 4.193718 3.781371 3.773458 11 O 3.769137 2.293260 3.783078 4.192508 2.814618 12 C 2.895114 1.400798 2.669036 3.014245 2.146409 13 C 2.539285 3.137482 2.512919 2.912516 1.507381 14 H 3.304689 3.326486 3.394445 3.845103 2.153654 15 H 3.276030 4.216523 2.992136 3.488410 2.129668 16 C 1.507580 2.771464 2.911960 2.512607 2.539097 17 H 2.154009 2.797241 3.846016 3.395127 3.306386 18 H 2.129609 3.816875 3.485335 2.989629 3.273773 19 C 3.717901 2.309093 4.566680 4.565183 3.722439 20 H 4.694675 3.033722 5.518542 5.516969 4.699264 21 H 3.823352 2.999654 4.809729 4.808464 3.827257 22 H 3.638556 2.263113 2.708445 3.363504 2.362525 23 H 2.361537 1.073539 3.365412 2.708494 3.642618 6 7 8 9 10 6 H 0.000000 7 H 4.856943 0.000000 8 H 4.291436 2.508400 0.000000 9 H 2.508206 4.291592 2.496531 0.000000 10 O 4.460419 2.922408 4.486072 5.095268 0.000000 11 O 2.928183 4.455751 5.093763 4.488764 2.330103 12 C 2.539137 3.636738 3.810397 3.321958 2.293209 13 C 2.199466 3.510332 3.992651 3.477599 3.488724 14 H 2.471261 4.167976 4.928579 4.301191 3.338944 15 H 2.583302 4.216175 4.503909 3.818075 4.557521 16 C 3.510227 2.199496 3.477159 3.992139 2.928256 17 H 4.169614 2.471341 4.301657 4.929606 2.397054 18 H 4.214496 2.583189 3.815257 4.500618 3.929745 19 C 4.111392 4.105817 5.434779 5.436964 1.452294 20 H 4.973288 4.967526 6.313767 6.316128 2.076546 21 H 4.235914 4.230855 5.764598 5.766493 2.082854 22 H 2.413409 4.423273 4.015218 3.009960 3.293519 23 H 4.426549 2.412242 3.008749 4.016734 2.060130 11 12 13 14 15 11 O 0.000000 12 C 1.412208 0.000000 13 C 2.928378 2.772432 0.000000 14 H 2.394569 2.795248 1.108645 0.000000 15 H 3.929818 3.818677 1.110102 1.769368 0.000000 16 C 3.487130 3.136996 1.540959 2.192088 2.180093 17 H 3.338599 3.327783 2.192026 2.320706 2.902861 18 H 4.556515 4.215702 2.180060 2.904838 2.284548 19 C 1.452424 2.308865 3.338121 2.748135 4.357150 20 H 2.076604 3.033226 4.413808 3.746764 5.417488 21 H 2.082815 2.999607 3.023771 2.273168 3.889225 22 H 2.060104 1.073339 3.422951 3.501726 4.342379 23 H 3.292676 2.262488 4.012340 4.342015 5.034755 16 17 18 19 20 16 C 0.000000 17 H 1.108564 0.000000 18 H 1.110117 1.769326 0.000000 19 C 3.337065 2.748353 4.356998 0.000000 20 H 4.412890 3.747245 5.417517 1.098213 0.000000 21 H 3.022657 2.272107 3.889608 1.097554 1.861037 22 H 4.009915 4.341958 5.031501 3.230703 3.784451 23 H 3.425148 3.506572 4.343476 3.230150 3.783379 21 22 23 21 H 0.000000 22 H 3.959253 0.000000 23 H 3.959408 2.832670 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 -1.090623 1.354640 0.104112 2 6 0 0.627898 0.702863 -0.994442 3 6 0 -2.024976 -0.699292 -0.703598 4 6 0 -2.022309 0.707067 -0.700141 5 6 0 -1.096722 -1.354696 0.097785 6 1 0 -0.938462 -2.428360 0.001364 7 1 0 -0.929533 2.428558 0.014283 8 1 0 -2.616238 1.255154 -1.424545 9 1 0 -2.620849 -1.241365 -1.431016 10 8 0 1.697135 1.164740 -0.195120 11 8 0 1.695540 -1.165354 -0.201378 12 6 0 0.627706 -0.697929 -0.998608 13 6 0 -0.703191 -0.774642 1.432278 14 1 0 0.288411 -1.166420 1.736133 15 1 0 -1.421008 -1.147793 2.192425 16 6 0 -0.701554 0.766310 1.436513 17 1 0 0.289915 1.154267 1.745368 18 1 0 -1.420800 1.136751 2.196656 19 6 0 2.361525 -0.002175 0.358099 20 1 0 3.402761 -0.001980 0.008955 21 1 0 2.220988 -0.005118 1.446614 22 1 0 0.366628 -1.412160 -1.756084 23 1 0 0.370266 1.420501 -1.750159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003264 1.0982049 1.0234928 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3896221556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\EXO\exodioxole TS pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000751 -0.000139 0.000153 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543269267069E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9999 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 0.000210091 0.000063851 0.000035124 2 6 -0.000105317 0.000256193 0.000094103 3 6 -0.000107285 0.000233092 -0.000141415 4 6 -0.000099690 -0.000230385 -0.000131805 5 6 0.000253366 -0.000054478 0.000027629 6 1 -0.000017673 -0.000007908 0.000013837 7 1 -0.000017538 0.000004963 0.000009507 8 1 -0.000015472 0.000001634 0.000013139 9 1 -0.000015919 -0.000001833 0.000014104 10 8 0.000062097 -0.000008003 -0.000035145 11 8 0.000062967 -0.000013497 -0.000034174 12 6 -0.000142066 -0.000258639 0.000090186 13 6 -0.000013964 -0.000009429 -0.000007129 14 1 -0.000014388 0.000003245 0.000023246 15 1 0.000006368 -0.000002737 0.000004861 16 6 -0.000015732 0.000003946 -0.000003849 17 1 -0.000003646 0.000002024 0.000006255 18 1 0.000008639 0.000003405 0.000006581 19 6 -0.000000229 0.000008129 0.000023172 20 1 0.000001218 -0.000000484 0.000003950 21 1 -0.000010725 0.000003135 -0.000004237 22 1 -0.000011008 -0.000003257 -0.000010985 23 1 -0.000014092 0.000007034 0.000003046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258639 RMS 0.000083373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204602 RMS 0.000029573 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07280 0.00131 0.00155 0.00245 0.00410 Eigenvalues --- 0.00495 0.00950 0.01024 0.01202 0.01326 Eigenvalues --- 0.01558 0.01664 0.01884 0.02055 0.02098 Eigenvalues --- 0.02168 0.02454 0.02624 0.02721 0.02924 Eigenvalues --- 0.03126 0.03250 0.03306 0.03485 0.03874 Eigenvalues --- 0.04110 0.04374 0.04520 0.04713 0.04787 Eigenvalues --- 0.05043 0.05360 0.06305 0.07450 0.08091 Eigenvalues --- 0.09515 0.10201 0.10462 0.11670 0.13000 Eigenvalues --- 0.17441 0.20434 0.20563 0.21094 0.22829 Eigenvalues --- 0.23446 0.24095 0.25552 0.26059 0.26341 Eigenvalues --- 0.26425 0.26609 0.27628 0.28083 0.28669 Eigenvalues --- 0.29990 0.30178 0.31084 0.35222 0.39499 Eigenvalues --- 0.50752 0.52821 0.60875 Eigenvectors required to have negative eigenvalues: R1 R13 D36 D38 R8 1 -0.53600 -0.52709 0.15805 -0.15627 -0.13384 D29 D33 R6 D14 D46 1 0.12993 0.12352 0.12225 -0.12108 0.11882 RFO step: Lambda0=6.540341523D-07 Lambda=-1.07506104D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066645 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04638 -0.00011 0.00000 0.00265 0.00265 4.04902 R2 2.62815 0.00019 0.00000 0.00006 0.00006 2.62821 R3 2.05912 0.00000 0.00000 -0.00005 -0.00005 2.05907 R4 2.84891 0.00001 0.00000 -0.00017 -0.00018 2.84874 R5 2.66948 0.00001 0.00000 -0.00018 -0.00018 2.66930 R6 2.64713 0.00019 0.00000 0.00014 0.00014 2.64727 R7 2.02869 0.00001 0.00000 -0.00009 -0.00009 2.02860 R8 2.65765 -0.00013 0.00000 0.00000 0.00000 2.65765 R9 2.62762 0.00020 0.00000 0.00019 0.00019 2.62781 R10 2.05107 0.00000 0.00000 -0.00002 -0.00002 2.05104 R11 2.05095 0.00000 0.00000 0.00001 0.00001 2.05096 R12 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05893 R13 4.05613 -0.00012 0.00000 -0.00032 -0.00032 4.05581 R14 2.84854 0.00001 0.00000 -0.00004 -0.00004 2.84849 R15 4.52978 0.00000 0.00000 0.00172 0.00172 4.53149 R16 2.74444 0.00002 0.00000 0.00005 0.00005 2.74449 R17 2.66869 0.00002 0.00000 0.00001 0.00001 2.66870 R18 4.52508 0.00000 0.00000 0.00491 0.00491 4.52999 R19 2.74468 0.00003 0.00000 0.00001 0.00001 2.74469 R20 2.02832 0.00001 0.00000 0.00002 0.00002 2.02834 R21 2.09503 0.00000 0.00000 -0.00006 -0.00006 2.09497 R22 2.09779 0.00000 0.00000 0.00006 0.00006 2.09784 R23 2.91199 0.00002 0.00000 0.00001 0.00001 2.91200 R24 4.29567 0.00001 0.00000 -0.00317 -0.00317 4.29249 R25 2.09488 0.00001 0.00000 0.00002 0.00002 2.09490 R26 2.09782 0.00000 0.00000 0.00003 0.00003 2.09784 R27 2.07532 0.00000 0.00000 -0.00004 -0.00004 2.07528 R28 2.07408 0.00000 0.00000 0.00004 0.00004 2.07412 A1 1.67020 -0.00001 0.00000 -0.00041 -0.00041 1.66979 A2 1.71030 0.00001 0.00000 0.00035 0.00035 1.71065 A3 1.69866 0.00001 0.00000 -0.00074 -0.00074 1.69792 A4 2.10630 0.00000 0.00000 -0.00004 -0.00004 2.10625 A5 2.09701 -0.00001 0.00000 0.00029 0.00029 2.09730 A6 2.00350 0.00000 0.00000 0.00009 0.00009 2.00358 A7 1.79021 0.00003 0.00000 0.00107 0.00107 1.79128 A8 1.88158 -0.00001 0.00000 -0.00024 -0.00024 1.88134 A9 1.53586 -0.00001 0.00000 -0.00179 -0.00179 1.53407 A10 1.90577 -0.00002 0.00000 0.00002 0.00002 1.90579 A11 1.94057 0.00001 0.00000 0.00014 0.00014 1.94071 A12 2.30010 0.00001 0.00000 0.00054 0.00054 2.30064 A13 2.05858 0.00000 0.00000 0.00000 0.00000 2.05857 A14 2.09684 0.00000 0.00000 0.00006 0.00006 2.09691 A15 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A16 2.05818 0.00000 0.00000 0.00015 0.00015 2.05833 A17 2.11465 0.00000 0.00000 -0.00007 -0.00007 2.11459 A18 2.09708 0.00000 0.00000 -0.00002 -0.00002 2.09706 A19 2.10650 0.00000 0.00000 -0.00003 -0.00003 2.10647 A20 1.66867 -0.00001 0.00000 -0.00010 -0.00010 1.66856 A21 2.09802 -0.00001 0.00000 -0.00010 -0.00010 2.09792 A22 1.71088 0.00000 0.00000 -0.00002 -0.00002 1.71085 A23 2.00383 0.00000 0.00000 0.00001 0.00001 2.00384 A24 1.69585 0.00001 0.00000 0.00044 0.00044 1.69629 A25 1.58308 -0.00002 0.00000 -0.00097 -0.00097 1.58211 A26 1.87455 0.00001 0.00000 -0.00002 -0.00002 1.87453 A27 1.52747 0.00000 0.00000 -0.00062 -0.00062 1.52684 A28 1.58338 -0.00002 0.00000 -0.00093 -0.00093 1.58245 A29 1.87455 0.00001 0.00000 -0.00003 -0.00003 1.87452 A30 1.52891 0.00000 0.00000 -0.00142 -0.00142 1.52749 A31 1.88029 -0.00001 0.00000 0.00014 0.00014 1.88042 A32 1.90626 -0.00002 0.00000 -0.00008 -0.00008 1.90618 A33 2.30172 0.00001 0.00000 -0.00005 -0.00005 2.30167 A34 1.79041 0.00003 0.00000 0.00064 0.00064 1.79105 A35 1.53224 -0.00001 0.00000 -0.00034 -0.00034 1.53191 A36 1.94129 0.00001 0.00000 -0.00006 -0.00006 1.94123 A37 1.91789 0.00000 0.00000 0.00026 0.00026 1.91815 A38 1.88394 0.00001 0.00000 -0.00013 -0.00013 1.88381 A39 1.96873 0.00000 0.00000 0.00012 0.00012 1.96885 A40 1.84616 0.00000 0.00000 -0.00020 -0.00020 1.84596 A41 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A42 1.91234 -0.00001 0.00000 -0.00008 -0.00008 1.91226 A43 1.87934 -0.00001 0.00000 -0.00084 -0.00084 1.87850 A44 0.92370 0.00000 0.00000 -0.00027 -0.00027 0.92343 A45 2.14715 -0.00001 0.00000 -0.00058 -0.00058 2.14657 A46 1.96876 0.00001 0.00000 0.00009 0.00009 1.96885 A47 1.91822 0.00000 0.00000 0.00008 0.00008 1.91830 A48 1.88362 0.00000 0.00000 0.00004 0.00004 1.88366 A49 1.93016 0.00000 0.00000 0.00001 0.00001 1.93017 A50 1.91228 -0.00001 0.00000 -0.00004 -0.00004 1.91225 A51 1.84617 0.00000 0.00000 -0.00020 -0.00020 1.84597 A52 1.87658 -0.00001 0.00000 0.00067 0.00067 1.87725 A53 1.86187 0.00003 0.00000 -0.00007 -0.00007 1.86180 A54 1.88861 -0.00001 0.00000 -0.00002 -0.00002 1.88859 A55 1.89797 -0.00001 0.00000 -0.00003 -0.00003 1.89794 A56 1.88854 -0.00001 0.00000 -0.00002 -0.00002 1.88852 A57 1.89776 -0.00001 0.00000 0.00003 0.00003 1.89779 A58 2.02273 0.00001 0.00000 0.00010 0.00010 2.02283 A59 1.80961 0.00000 0.00000 0.00221 0.00221 1.81181 D1 -3.02778 0.00001 0.00000 0.00009 0.00009 -3.02769 D2 -1.01758 0.00000 0.00000 0.00051 0.00051 -1.01707 D3 1.31343 0.00000 0.00000 0.00030 0.00030 1.31373 D4 1.12384 0.00001 0.00000 0.00016 0.00016 1.12400 D5 3.13404 0.00000 0.00000 0.00058 0.00058 3.13462 D6 -0.81813 0.00000 0.00000 0.00037 0.00037 -0.81777 D7 -0.90810 0.00001 0.00000 0.00016 0.00016 -0.90795 D8 1.10209 -0.00001 0.00000 0.00058 0.00058 1.10267 D9 -2.85008 0.00000 0.00000 0.00036 0.00036 -2.84971 D10 1.16062 0.00001 0.00000 -0.00018 -0.00018 1.16044 D11 -1.80685 -0.00001 0.00000 -0.00061 -0.00061 -1.80746 D12 2.95493 0.00001 0.00000 -0.00003 -0.00003 2.95490 D13 -0.01253 0.00000 0.00000 -0.00046 -0.00046 -0.01300 D14 -0.61780 0.00001 0.00000 0.00088 0.00088 -0.61691 D15 2.69793 -0.00001 0.00000 0.00045 0.00045 2.69838 D16 -1.17280 0.00000 0.00000 -0.00051 -0.00051 -1.17331 D17 0.98992 0.00000 0.00000 -0.00037 -0.00037 0.98955 D18 2.99533 0.00000 0.00000 -0.00055 -0.00055 2.99478 D19 0.58955 0.00000 0.00000 -0.00138 -0.00138 0.58816 D20 2.75227 0.00000 0.00000 -0.00125 -0.00125 2.75103 D21 -1.52550 0.00000 0.00000 -0.00142 -0.00142 -1.52692 D22 -2.95907 -0.00001 0.00000 -0.00056 -0.00056 -2.95963 D23 -0.79635 -0.00001 0.00000 -0.00042 -0.00042 -0.79677 D24 1.20906 -0.00001 0.00000 -0.00059 -0.00059 1.20846 D25 0.42822 0.00000 0.00000 -0.00032 -0.00032 0.42789 D26 1.95745 -0.00001 0.00000 -0.00128 -0.00128 1.95617 D27 -1.56436 0.00000 0.00000 -0.00058 -0.00058 -1.56494 D28 -0.03512 -0.00001 0.00000 -0.00154 -0.00154 -0.03666 D29 2.04709 0.00000 0.00000 -0.00183 -0.00183 2.04526 D30 -2.70686 -0.00001 0.00000 -0.00279 -0.00279 -2.70965 D31 0.00079 0.00000 0.00000 -0.00059 -0.00059 0.00021 D32 -1.93153 -0.00002 0.00000 -0.00136 -0.00136 -1.93288 D33 1.80608 -0.00001 0.00000 -0.00096 -0.00096 1.80512 D34 1.93329 0.00002 0.00000 0.00055 0.00055 1.93385 D35 0.00098 0.00000 0.00000 -0.00022 -0.00022 0.00076 D36 -2.54461 0.00001 0.00000 0.00018 0.00018 -2.54443 D37 -1.81014 0.00001 0.00000 0.00195 0.00195 -1.80819 D38 2.54073 -0.00001 0.00000 0.00118 0.00118 2.54191 D39 -0.00486 0.00000 0.00000 0.00158 0.00158 -0.00328 D40 0.00072 0.00000 0.00000 -0.00015 -0.00015 0.00057 D41 2.97000 0.00002 0.00000 0.00027 0.00027 2.97027 D42 -2.96896 -0.00002 0.00000 -0.00043 -0.00043 -2.96939 D43 0.00033 0.00000 0.00000 -0.00001 -0.00001 0.00032 D44 -2.95288 -0.00001 0.00000 -0.00046 -0.00046 -2.95334 D45 -1.15880 -0.00001 0.00000 -0.00056 -0.00056 -1.15936 D46 0.61558 0.00000 0.00000 -0.00013 -0.00013 0.61545 D47 0.01496 0.00000 0.00000 -0.00017 -0.00017 0.01479 D48 1.80904 0.00000 0.00000 -0.00027 -0.00027 1.80877 D49 -2.69976 0.00001 0.00000 0.00016 0.00015 -2.69960 D50 1.01605 0.00000 0.00000 0.00060 0.00060 1.01665 D51 3.02636 -0.00001 0.00000 0.00086 0.00086 3.02722 D52 -1.31492 0.00000 0.00000 0.00076 0.00076 -1.31416 D53 -3.13559 0.00001 0.00000 0.00054 0.00054 -3.13505 D54 -1.12528 -0.00001 0.00000 0.00080 0.00080 -1.12448 D55 0.81663 0.00000 0.00000 0.00069 0.00069 0.81732 D56 -1.10380 0.00001 0.00000 0.00064 0.00064 -1.10316 D57 0.90651 0.00000 0.00000 0.00090 0.00090 0.90741 D58 2.84842 0.00001 0.00000 0.00080 0.00080 2.84921 D59 -2.74784 0.00000 0.00000 -0.00072 -0.00072 -2.74856 D60 1.52995 0.00000 0.00000 -0.00054 -0.00054 1.52940 D61 -0.58538 0.00000 0.00000 -0.00043 -0.00043 -0.58582 D62 0.79680 0.00001 0.00000 -0.00040 -0.00040 0.79640 D63 -1.20860 0.00001 0.00000 -0.00022 -0.00022 -1.20882 D64 2.95926 0.00001 0.00000 -0.00012 -0.00012 2.95914 D65 -0.98879 0.00000 0.00000 -0.00059 -0.00059 -0.98938 D66 -2.99419 0.00000 0.00000 -0.00042 -0.00042 -2.99461 D67 1.17367 0.00000 0.00000 -0.00031 -0.00031 1.17336 D68 0.04112 0.00002 0.00000 0.00047 0.00047 0.04158 D69 -1.83319 0.00001 0.00000 0.00044 0.00044 -1.83275 D70 0.05463 0.00001 0.00000 0.00265 0.00265 0.05727 D71 2.08313 0.00002 0.00000 0.00258 0.00258 2.08571 D72 -1.98935 0.00002 0.00000 0.00267 0.00267 -1.98669 D73 1.62471 -0.00001 0.00000 0.00143 0.00143 1.62615 D74 -2.62997 0.00000 0.00000 0.00137 0.00137 -2.62860 D75 -0.41926 -0.00001 0.00000 0.00145 0.00145 -0.41781 D76 1.56442 0.00000 0.00000 0.00011 0.00011 1.56452 D77 -0.42698 0.00000 0.00000 -0.00032 -0.00032 -0.42731 D78 -2.04212 -0.00001 0.00000 -0.00020 -0.00020 -2.04232 D79 0.03357 0.00001 0.00000 0.00189 0.00189 0.03546 D80 -1.95783 0.00001 0.00000 0.00146 0.00146 -1.95637 D81 2.71021 0.00000 0.00000 0.00158 0.00158 2.71180 D82 -0.04276 -0.00002 0.00000 0.00039 0.00039 -0.04236 D83 -2.10974 -0.00001 0.00000 0.00053 0.00053 -2.10921 D84 1.83154 -0.00001 0.00000 0.00040 0.00040 1.83194 D85 -0.23545 0.00000 0.00000 0.00054 0.00054 -0.23491 D86 -0.05405 -0.00001 0.00000 -0.00278 -0.00278 -0.05682 D87 -2.08260 -0.00002 0.00000 -0.00270 -0.00270 -2.08530 D88 1.99007 -0.00002 0.00000 -0.00284 -0.00284 1.98723 D89 -1.62491 0.00001 0.00000 -0.00136 -0.00136 -1.62627 D90 2.62973 0.00001 0.00000 -0.00129 -0.00129 2.62844 D91 0.41921 0.00000 0.00000 -0.00142 -0.00142 0.41779 D92 0.73268 -0.00001 0.00000 -0.00021 -0.00021 0.73247 D93 1.72411 -0.00001 0.00000 -0.00099 -0.00099 1.72311 D94 2.76200 0.00000 0.00000 -0.00035 -0.00035 2.76165 D95 -2.52977 0.00000 0.00000 -0.00113 -0.00113 -2.53089 D96 -1.45207 -0.00001 0.00000 -0.00056 -0.00056 -1.45263 D97 -0.46065 -0.00001 0.00000 -0.00133 -0.00133 -0.46198 D98 -0.00245 0.00000 0.00000 0.00110 0.00110 -0.00135 D99 -2.15858 0.00000 0.00000 0.00093 0.00093 -2.15765 D100 2.09623 0.00001 0.00000 0.00119 0.00119 2.09741 D101 2.15322 0.00000 0.00000 0.00153 0.00153 2.15476 D102 -0.00290 0.00000 0.00000 0.00136 0.00136 -0.00154 D103 -2.03128 0.00001 0.00000 0.00162 0.00162 -2.02967 D104 -2.10156 0.00000 0.00000 0.00124 0.00124 -2.10032 D105 2.02550 -0.00001 0.00000 0.00107 0.00107 2.02656 D106 -0.00289 0.00000 0.00000 0.00133 0.00133 -0.00156 D107 0.32303 0.00001 0.00000 -0.00059 -0.00059 0.32244 D108 -1.21058 0.00001 0.00000 0.00034 0.00034 -1.21024 D109 -0.72998 0.00000 0.00000 -0.00069 -0.00069 -0.73067 D110 1.45504 0.00001 0.00000 -0.00051 -0.00051 1.45453 D111 -2.75909 0.00000 0.00000 -0.00067 -0.00067 -2.75975 D112 1.56433 0.00002 0.00000 0.00035 0.00035 1.56468 D113 -0.45662 0.00000 0.00000 0.00043 0.00044 -0.45618 D114 -2.58760 0.00000 0.00000 0.00036 0.00036 -2.58724 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003388 0.001800 NO RMS Displacement 0.000666 0.001200 YES Predicted change in Energy=-2.105115D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951569 0.130779 -0.007955 2 6 0 0.762486 -0.521380 -1.115950 3 6 0 -1.889478 -1.923069 -0.812158 4 6 0 -1.886936 -0.516710 -0.808045 5 6 0 -0.957181 -2.578800 -0.015575 6 1 0 -0.799615 -3.652471 -0.113006 7 1 0 -0.791157 1.204736 -0.098195 8 1 0 -2.484663 0.031644 -1.529124 9 1 0 -2.489019 -2.464911 -1.536710 10 8 0 1.836670 -0.060542 -0.322855 11 8 0 1.833965 -2.390594 -0.330446 12 6 0 0.761451 -1.922246 -1.120832 13 6 0 -0.557161 -1.999140 1.317131 14 1 0 0.435574 -2.391346 1.616583 15 1 0 -1.271644 -2.372208 2.080495 16 6 0 -0.554969 -0.458185 1.321837 17 1 0 0.438374 -0.070646 1.625193 18 1 0 -1.269591 -0.087770 2.086362 19 6 0 2.502400 -1.228079 0.227500 20 1 0 3.542417 -1.228164 -0.125187 21 1 0 2.365465 -1.231547 1.316493 22 1 0 0.495555 -2.635904 -1.877185 23 1 0 0.499842 0.197192 -1.868980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.142650 0.000000 3 C 2.396812 3.014952 0.000000 4 C 1.390790 2.667258 1.406367 0.000000 5 C 2.709596 2.898458 1.390576 2.396803 0.000000 6 H 3.787758 3.640026 2.160427 3.390921 1.089537 7 H 1.089614 2.535568 3.391049 2.160554 3.788078 8 H 2.161981 3.319717 2.165454 1.085323 3.382077 9 H 3.382078 3.811382 1.085366 2.165397 2.161793 10 O 2.812479 1.412531 4.194353 3.782689 3.773811 11 O 3.771011 2.293261 3.783470 4.193405 2.815149 12 C 2.896177 1.400875 2.668839 3.014518 2.146241 13 C 2.539285 3.137695 2.512912 2.912434 1.507358 14 H 3.305209 3.327219 3.394692 3.845404 2.153799 15 H 3.275518 4.216695 2.991803 3.487853 2.129572 16 C 1.507487 2.771730 2.912170 2.512759 2.539184 17 H 2.153993 2.796798 3.845913 3.395097 3.306136 18 H 2.129570 3.817350 3.486259 2.990434 3.274290 19 C 3.719118 2.309022 4.566452 4.565596 3.721859 20 H 4.696422 3.034662 5.519085 5.518182 4.699214 21 H 3.822670 2.998443 4.807691 4.807033 3.824849 22 H 3.639055 2.263171 2.707544 3.363080 2.362053 23 H 2.361021 1.073490 3.364704 2.707757 3.641999 6 7 8 9 10 6 H 0.000000 7 H 4.857237 0.000000 8 H 4.291560 2.508319 0.000000 9 H 2.508251 4.291662 2.496570 0.000000 10 O 4.460492 2.925213 4.487483 5.095686 0.000000 11 O 2.928371 4.457757 5.094567 4.488740 2.330066 12 C 2.538960 3.637910 3.810727 3.321595 2.293208 13 C 2.199450 3.510374 3.992558 3.477561 3.489719 14 H 2.471357 4.168590 4.928909 4.301385 3.340230 15 H 2.583279 4.215696 4.503251 3.817692 4.558674 16 C 3.510284 2.199450 3.477303 3.992342 2.929687 17 H 4.169344 2.471520 4.301665 4.929479 2.397962 18 H 4.214878 2.582975 3.816072 4.501607 3.931147 19 C 4.110586 4.107576 5.435386 5.436584 1.452319 20 H 4.972992 4.969868 6.315366 6.316657 2.076533 21 H 4.233447 4.230966 5.763413 5.764370 2.082868 22 H 2.413131 4.423906 4.014804 3.008794 3.293482 23 H 4.426279 2.411950 3.008352 4.016277 2.060106 11 12 13 14 15 11 O 0.000000 12 C 1.412213 0.000000 13 C 2.930056 2.772780 0.000000 14 H 2.397170 2.796371 1.108611 0.000000 15 H 3.931639 3.818957 1.110131 1.769230 0.000000 16 C 3.488732 3.137366 1.540964 2.192069 2.180063 17 H 3.339814 3.327680 2.192050 2.320718 2.903214 18 H 4.558072 4.216222 2.180048 2.904263 2.284447 19 C 1.452429 2.308846 3.338075 2.748547 4.357296 20 H 2.076579 3.034276 4.413753 3.746896 5.417477 21 H 2.082857 2.998413 3.021744 2.271490 3.887592 22 H 2.060077 1.073349 3.423059 3.502831 4.342322 23 H 3.292963 2.262782 4.011538 4.342098 5.033720 16 17 18 19 20 16 C 0.000000 17 H 1.108576 0.000000 18 H 1.110131 1.769212 0.000000 19 C 3.337337 2.748346 4.357016 0.000000 20 H 4.413084 3.746833 5.417274 1.098191 0.000000 21 H 3.021101 2.270829 3.887744 1.097575 1.861093 22 H 4.009963 4.341713 5.031743 3.230959 3.786106 23 H 3.423954 3.504963 4.342445 3.230613 3.785461 21 22 23 21 H 0.000000 22 H 3.958328 0.000000 23 H 3.958419 2.833111 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 -1.092168 1.354779 0.102730 2 6 0 0.628290 0.702008 -0.994932 3 6 0 -2.024397 -0.700910 -0.703372 4 6 0 -2.022767 0.705455 -0.701423 5 6 0 -1.096025 -1.354812 0.099274 6 1 0 -0.937253 -2.428531 0.004363 7 1 0 -0.931948 2.428698 0.011700 8 1 0 -2.616917 1.252312 -1.426585 9 1 0 -2.619652 -1.244254 -1.430329 10 8 0 1.697859 1.164759 -0.196731 11 8 0 1.696670 -1.165303 -0.200730 12 6 0 0.628167 -0.698864 -0.997651 13 6 0 -0.703614 -0.772838 1.433234 14 1 0 0.287728 -1.163944 1.738678 15 1 0 -1.421996 -1.145184 2.193284 16 6 0 -0.702422 0.768125 1.435566 17 1 0 0.289013 1.156768 1.743710 18 1 0 -1.421419 1.139262 2.195626 19 6 0 2.361330 -0.001500 0.359036 20 1 0 3.403246 -0.001463 0.012002 21 1 0 2.218486 -0.003373 1.447274 22 1 0 0.366834 -1.413860 -1.754331 23 1 0 0.369284 1.419248 -1.750488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000819 1.0978263 1.0231906 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3664206200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\EXO\exodioxole TS pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000583 0.000114 -0.000149 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543293715543E-02 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9999 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 -0.000020873 -0.000001487 -0.000012894 2 6 -0.000001102 -0.000002146 -0.000001969 3 6 0.000010876 0.000051759 -0.000011530 4 6 0.000026751 -0.000040232 0.000004142 5 6 0.000027192 0.000003559 -0.000021131 6 1 -0.000007572 -0.000005636 0.000006753 7 1 -0.000002221 -0.000000029 0.000000532 8 1 -0.000001323 -0.000000258 0.000003422 9 1 -0.000002951 0.000000713 0.000004746 10 8 -0.000001798 -0.000004888 -0.000003301 11 8 0.000021133 -0.000002766 0.000002804 12 6 -0.000037274 0.000005338 0.000015071 13 6 -0.000002350 -0.000002921 0.000006003 14 1 -0.000002312 0.000000972 0.000002102 15 1 0.000002039 -0.000001407 0.000000777 16 6 -0.000004122 -0.000001483 0.000008969 17 1 -0.000000327 0.000001096 -0.000003115 18 1 0.000001687 0.000001516 0.000002351 19 6 -0.000000752 -0.000000580 0.000005594 20 1 -0.000000466 0.000000518 -0.000000314 21 1 0.000000532 0.000000399 -0.000003755 22 1 -0.000006335 -0.000002375 -0.000005047 23 1 0.000001567 0.000000339 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051759 RMS 0.000011878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039146 RMS 0.000004538 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06814 0.00113 0.00147 0.00230 0.00408 Eigenvalues --- 0.00489 0.00952 0.01025 0.01199 0.01330 Eigenvalues --- 0.01558 0.01676 0.01881 0.02048 0.02107 Eigenvalues --- 0.02147 0.02453 0.02622 0.02720 0.02923 Eigenvalues --- 0.03106 0.03250 0.03306 0.03481 0.03872 Eigenvalues --- 0.04111 0.04373 0.04512 0.04713 0.04788 Eigenvalues --- 0.05043 0.05351 0.06139 0.07449 0.08091 Eigenvalues --- 0.09515 0.10206 0.10462 0.11669 0.13000 Eigenvalues --- 0.17443 0.20436 0.20563 0.21094 0.22828 Eigenvalues --- 0.23447 0.24094 0.25551 0.26061 0.26343 Eigenvalues --- 0.26426 0.26609 0.27628 0.28084 0.28669 Eigenvalues --- 0.29992 0.30178 0.31084 0.35279 0.39531 Eigenvalues --- 0.50753 0.52819 0.60959 Eigenvectors required to have negative eigenvalues: R1 R13 D36 D38 D29 1 -0.53355 -0.52762 0.15581 -0.15263 0.13039 R8 D33 D14 D46 R6 1 -0.12854 0.12639 -0.12436 0.12262 0.11769 RFO step: Lambda0=4.750442782D-09 Lambda=-7.47668000D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024808 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04902 -0.00001 0.00000 0.00135 0.00135 4.05037 R2 2.62821 -0.00002 0.00000 -0.00011 -0.00011 2.62810 R3 2.05907 0.00000 0.00000 -0.00002 -0.00002 2.05905 R4 2.84874 0.00000 0.00000 -0.00003 -0.00003 2.84871 R5 2.66930 0.00000 0.00000 -0.00010 -0.00010 2.66920 R6 2.64727 -0.00001 0.00000 -0.00003 -0.00003 2.64724 R7 2.02860 0.00000 0.00000 -0.00004 -0.00004 2.02856 R8 2.65765 -0.00004 0.00000 -0.00008 -0.00008 2.65757 R9 2.62781 0.00000 0.00000 0.00004 0.00004 2.62785 R10 2.05104 0.00000 0.00000 -0.00001 -0.00001 2.05103 R11 2.05096 0.00000 0.00000 0.00002 0.00002 2.05098 R12 2.05893 0.00000 0.00000 0.00003 0.00003 2.05896 R13 4.05581 -0.00003 0.00000 -0.00118 -0.00118 4.05463 R14 2.84849 0.00000 0.00000 0.00007 0.00007 2.84856 R15 4.53149 0.00000 0.00000 -0.00006 -0.00006 4.53144 R16 2.74449 0.00000 0.00000 0.00003 0.00003 2.74452 R17 2.66870 0.00002 0.00000 0.00012 0.00012 2.66882 R18 4.52999 0.00000 0.00000 0.00133 0.00133 4.53133 R19 2.74469 0.00000 0.00000 -0.00004 -0.00004 2.74465 R20 2.02834 0.00001 0.00000 0.00006 0.00006 2.02840 R21 2.09497 0.00000 0.00000 -0.00002 -0.00002 2.09495 R22 2.09784 0.00000 0.00000 0.00000 0.00000 2.09785 R23 2.91200 0.00000 0.00000 0.00000 0.00000 2.91201 R24 4.29249 0.00000 0.00000 -0.00112 -0.00112 4.29137 R25 2.09490 0.00000 0.00000 0.00002 0.00002 2.09492 R26 2.09784 0.00000 0.00000 -0.00001 -0.00001 2.09784 R27 2.07528 0.00000 0.00000 -0.00001 -0.00001 2.07527 R28 2.07412 0.00000 0.00000 -0.00001 -0.00001 2.07411 A1 1.66979 -0.00001 0.00000 -0.00041 -0.00041 1.66937 A2 1.71065 0.00000 0.00000 0.00018 0.00018 1.71083 A3 1.69792 0.00000 0.00000 -0.00028 -0.00028 1.69765 A4 2.10625 0.00000 0.00000 0.00004 0.00004 2.10629 A5 2.09730 0.00000 0.00000 0.00016 0.00016 2.09746 A6 2.00358 0.00000 0.00000 0.00002 0.00002 2.00360 A7 1.79128 0.00000 0.00000 0.00003 0.00003 1.79132 A8 1.88134 0.00000 0.00000 -0.00015 -0.00015 1.88119 A9 1.53407 0.00000 0.00000 -0.00047 -0.00047 1.53360 A10 1.90579 0.00000 0.00000 0.00006 0.00006 1.90585 A11 1.94071 0.00000 0.00000 0.00009 0.00009 1.94080 A12 2.30064 0.00000 0.00000 0.00021 0.00021 2.30084 A13 2.05857 0.00000 0.00000 -0.00001 -0.00001 2.05856 A14 2.09691 0.00000 0.00000 0.00003 0.00003 2.09694 A15 2.11454 0.00000 0.00000 -0.00001 -0.00001 2.11453 A16 2.05833 0.00001 0.00000 0.00009 0.00009 2.05842 A17 2.11459 0.00000 0.00000 -0.00004 -0.00004 2.11455 A18 2.09706 0.00000 0.00000 -0.00002 -0.00002 2.09703 A19 2.10647 0.00000 0.00000 -0.00002 -0.00002 2.10645 A20 1.66856 -0.00001 0.00000 0.00002 0.00002 1.66858 A21 2.09792 0.00000 0.00000 -0.00010 -0.00010 2.09782 A22 1.71085 0.00000 0.00000 0.00009 0.00009 1.71094 A23 2.00384 0.00000 0.00000 -0.00009 -0.00009 2.00376 A24 1.69629 0.00001 0.00000 0.00042 0.00042 1.69670 A25 1.58211 0.00000 0.00000 -0.00001 -0.00001 1.58210 A26 1.87453 0.00000 0.00000 0.00000 0.00000 1.87453 A27 1.52684 0.00000 0.00000 0.00000 0.00000 1.52685 A28 1.58245 0.00000 0.00000 -0.00020 -0.00020 1.58225 A29 1.87452 0.00000 0.00000 -0.00001 -0.00001 1.87451 A30 1.52749 0.00000 0.00000 -0.00049 -0.00049 1.52701 A31 1.88042 0.00000 0.00000 0.00017 0.00017 1.88059 A32 1.90618 0.00000 0.00000 -0.00007 -0.00007 1.90611 A33 2.30167 0.00000 0.00000 -0.00019 -0.00019 2.30149 A34 1.79105 0.00000 0.00000 0.00011 0.00011 1.79115 A35 1.53191 0.00000 0.00000 0.00037 0.00037 1.53228 A36 1.94123 0.00000 0.00000 -0.00012 -0.00012 1.94111 A37 1.91815 0.00000 0.00000 0.00006 0.00006 1.91821 A38 1.88381 0.00000 0.00000 -0.00005 -0.00005 1.88376 A39 1.96885 -0.00001 0.00000 0.00002 0.00002 1.96887 A40 1.84596 0.00000 0.00000 -0.00003 -0.00003 1.84593 A41 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93015 A42 1.91226 0.00000 0.00000 0.00000 0.00000 1.91227 A43 1.87850 0.00000 0.00000 -0.00040 -0.00040 1.87810 A44 0.92343 0.00000 0.00000 -0.00005 -0.00005 0.92338 A45 2.14657 0.00000 0.00000 -0.00010 -0.00010 2.14647 A46 1.96885 0.00000 0.00000 0.00000 0.00000 1.96885 A47 1.91830 0.00000 0.00000 -0.00007 -0.00007 1.91823 A48 1.88366 0.00000 0.00000 0.00006 0.00006 1.88372 A49 1.93017 0.00000 0.00000 0.00001 0.00001 1.93018 A50 1.91225 0.00000 0.00000 0.00003 0.00003 1.91227 A51 1.84597 0.00000 0.00000 -0.00002 -0.00002 1.84595 A52 1.87725 0.00000 0.00000 0.00029 0.00029 1.87753 A53 1.86180 0.00000 0.00000 -0.00002 -0.00002 1.86178 A54 1.88859 0.00000 0.00000 -0.00001 -0.00001 1.88858 A55 1.89794 0.00000 0.00000 -0.00003 -0.00003 1.89791 A56 1.88852 0.00000 0.00000 0.00000 0.00000 1.88853 A57 1.89779 0.00000 0.00000 0.00003 0.00003 1.89782 A58 2.02283 0.00000 0.00000 0.00002 0.00002 2.02285 A59 1.81181 0.00000 0.00000 0.00059 0.00059 1.81241 D1 -3.02769 0.00000 0.00000 0.00011 0.00011 -3.02758 D2 -1.01707 0.00000 0.00000 0.00013 0.00013 -1.01694 D3 1.31373 0.00000 0.00000 0.00013 0.00013 1.31385 D4 1.12400 0.00000 0.00000 0.00013 0.00013 1.12413 D5 3.13462 0.00000 0.00000 0.00015 0.00015 3.13477 D6 -0.81777 0.00000 0.00000 0.00014 0.00014 -0.81762 D7 -0.90795 0.00000 0.00000 0.00014 0.00014 -0.90781 D8 1.10267 0.00000 0.00000 0.00016 0.00016 1.10283 D9 -2.84971 0.00000 0.00000 0.00015 0.00015 -2.84956 D10 1.16044 0.00000 0.00000 -0.00010 -0.00010 1.16034 D11 -1.80746 0.00000 0.00000 -0.00029 -0.00029 -1.80775 D12 2.95490 0.00000 0.00000 -0.00014 -0.00014 2.95476 D13 -0.01300 0.00000 0.00000 -0.00033 -0.00033 -0.01333 D14 -0.61691 0.00000 0.00000 0.00044 0.00044 -0.61647 D15 2.69838 0.00000 0.00000 0.00025 0.00025 2.69863 D16 -1.17331 0.00000 0.00000 -0.00002 -0.00002 -1.17334 D17 0.98955 0.00000 0.00000 -0.00007 -0.00007 0.98948 D18 2.99478 0.00000 0.00000 -0.00010 -0.00010 2.99468 D19 0.58816 0.00000 0.00000 -0.00064 -0.00064 0.58752 D20 2.75103 -0.00001 0.00000 -0.00069 -0.00069 2.75034 D21 -1.52692 0.00000 0.00000 -0.00072 -0.00072 -1.52764 D22 -2.95963 0.00000 0.00000 -0.00009 -0.00009 -2.95972 D23 -0.79677 0.00000 0.00000 -0.00013 -0.00013 -0.79690 D24 1.20846 0.00000 0.00000 -0.00017 -0.00017 1.20830 D25 0.42789 0.00000 0.00000 -0.00017 -0.00017 0.42772 D26 1.95617 0.00000 0.00000 -0.00017 -0.00017 1.95600 D27 -1.56494 0.00000 0.00000 -0.00003 -0.00003 -1.56497 D28 -0.03666 0.00000 0.00000 -0.00003 -0.00003 -0.03669 D29 2.04526 0.00000 0.00000 -0.00065 -0.00065 2.04461 D30 -2.70965 0.00000 0.00000 -0.00065 -0.00065 -2.71030 D31 0.00021 0.00000 0.00000 -0.00018 -0.00018 0.00002 D32 -1.93288 0.00000 0.00000 -0.00036 -0.00036 -1.93324 D33 1.80512 0.00000 0.00000 0.00042 0.00042 1.80554 D34 1.93385 0.00000 0.00000 -0.00019 -0.00019 1.93365 D35 0.00076 0.00000 0.00000 -0.00037 -0.00037 0.00039 D36 -2.54443 0.00000 0.00000 0.00041 0.00041 -2.54402 D37 -1.80819 0.00000 0.00000 0.00054 0.00054 -1.80765 D38 2.54191 0.00000 0.00000 0.00036 0.00036 2.54227 D39 -0.00328 0.00000 0.00000 0.00114 0.00114 -0.00214 D40 0.00057 0.00000 0.00000 -0.00023 -0.00023 0.00033 D41 2.97027 0.00000 0.00000 -0.00005 -0.00005 2.97023 D42 -2.96939 0.00000 0.00000 -0.00033 -0.00033 -2.96971 D43 0.00032 0.00000 0.00000 -0.00014 -0.00014 0.00018 D44 -2.95334 0.00000 0.00000 -0.00042 -0.00042 -2.95376 D45 -1.15936 0.00000 0.00000 -0.00031 -0.00031 -1.15967 D46 0.61545 0.00000 0.00000 0.00017 0.00017 0.61562 D47 0.01479 0.00000 0.00000 -0.00032 -0.00032 0.01447 D48 1.80877 0.00000 0.00000 -0.00021 -0.00021 1.80856 D49 -2.69960 0.00000 0.00000 0.00027 0.00027 -2.69934 D50 1.01665 0.00000 0.00000 0.00022 0.00022 1.01687 D51 3.02722 0.00000 0.00000 0.00026 0.00026 3.02748 D52 -1.31416 0.00000 0.00000 0.00023 0.00023 -1.31394 D53 -3.13505 0.00000 0.00000 0.00022 0.00022 -3.13484 D54 -1.12448 0.00000 0.00000 0.00026 0.00026 -1.12422 D55 0.81732 0.00000 0.00000 0.00023 0.00023 0.81755 D56 -1.10316 0.00000 0.00000 0.00024 0.00024 -1.10292 D57 0.90741 0.00000 0.00000 0.00028 0.00028 0.90769 D58 2.84921 0.00000 0.00000 0.00025 0.00025 2.84946 D59 -2.74856 0.00001 0.00000 -0.00041 -0.00041 -2.74897 D60 1.52940 0.00000 0.00000 -0.00038 -0.00038 1.52902 D61 -0.58582 0.00001 0.00000 -0.00036 -0.00036 -0.58618 D62 0.79640 0.00001 0.00000 0.00013 0.00013 0.79653 D63 -1.20882 0.00000 0.00000 0.00016 0.00016 -1.20866 D64 2.95914 0.00001 0.00000 0.00018 0.00018 2.95932 D65 -0.98938 0.00000 0.00000 -0.00016 -0.00016 -0.98955 D66 -2.99461 0.00000 0.00000 -0.00013 -0.00013 -2.99474 D67 1.17336 0.00000 0.00000 -0.00011 -0.00011 1.17325 D68 0.04158 0.00000 0.00000 0.00023 0.00023 0.04181 D69 -1.83275 0.00000 0.00000 0.00023 0.00023 -1.83252 D70 0.05727 0.00000 0.00000 0.00040 0.00040 0.05768 D71 2.08571 0.00000 0.00000 0.00039 0.00039 2.08610 D72 -1.98669 0.00000 0.00000 0.00039 0.00039 -1.98629 D73 1.62615 0.00000 0.00000 0.00040 0.00040 1.62655 D74 -2.62860 0.00000 0.00000 0.00039 0.00039 -2.62822 D75 -0.41781 0.00000 0.00000 0.00039 0.00039 -0.41742 D76 1.56452 0.00000 0.00000 0.00005 0.00005 1.56457 D77 -0.42731 0.00000 0.00000 -0.00017 -0.00017 -0.42747 D78 -2.04232 0.00000 0.00000 -0.00059 -0.00059 -2.04291 D79 0.03546 0.00000 0.00000 0.00062 0.00062 0.03607 D80 -1.95637 0.00000 0.00000 0.00040 0.00040 -1.95597 D81 2.71180 0.00000 0.00000 -0.00002 -0.00002 2.71178 D82 -0.04236 0.00000 0.00000 0.00023 0.00023 -0.04213 D83 -2.10921 0.00000 0.00000 0.00008 0.00008 -2.10913 D84 1.83194 0.00000 0.00000 0.00024 0.00024 1.83217 D85 -0.23491 0.00000 0.00000 0.00009 0.00009 -0.23483 D86 -0.05682 0.00000 0.00000 -0.00062 -0.00062 -0.05745 D87 -2.08530 0.00000 0.00000 -0.00060 -0.00060 -2.08590 D88 1.98723 0.00000 0.00000 -0.00065 -0.00065 1.98659 D89 -1.62627 0.00000 0.00000 -0.00026 -0.00026 -1.62653 D90 2.62844 0.00000 0.00000 -0.00024 -0.00024 2.62820 D91 0.41779 0.00000 0.00000 -0.00029 -0.00029 0.41750 D92 0.73247 0.00000 0.00000 -0.00038 -0.00038 0.73209 D93 1.72311 -0.00001 0.00000 -0.00067 -0.00067 1.72245 D94 2.76165 0.00000 0.00000 -0.00042 -0.00042 2.76122 D95 -2.53089 0.00000 0.00000 -0.00071 -0.00071 -2.53161 D96 -1.45263 0.00000 0.00000 -0.00044 -0.00044 -1.45307 D97 -0.46198 0.00000 0.00000 -0.00073 -0.00073 -0.46272 D98 -0.00135 0.00000 0.00000 0.00058 0.00058 -0.00077 D99 -2.15765 0.00000 0.00000 0.00067 0.00067 -2.15698 D100 2.09741 0.00000 0.00000 0.00068 0.00068 2.09809 D101 2.15476 0.00000 0.00000 0.00067 0.00067 2.15543 D102 -0.00154 0.00000 0.00000 0.00076 0.00076 -0.00079 D103 -2.02967 0.00000 0.00000 0.00077 0.00077 -2.02890 D104 -2.10032 0.00000 0.00000 0.00063 0.00063 -2.09969 D105 2.02656 0.00000 0.00000 0.00072 0.00072 2.02728 D106 -0.00156 0.00000 0.00000 0.00073 0.00073 -0.00083 D107 0.32244 0.00000 0.00000 -0.00008 -0.00008 0.32236 D108 -1.21024 0.00000 0.00000 0.00045 0.00045 -1.20979 D109 -0.73067 0.00000 0.00000 -0.00035 -0.00035 -0.73103 D110 1.45453 0.00000 0.00000 -0.00040 -0.00040 1.45413 D111 -2.75975 0.00000 0.00000 -0.00038 -0.00038 -2.76013 D112 1.56468 0.00000 0.00000 -0.00004 -0.00004 1.56464 D113 -0.45618 0.00000 0.00000 -0.00002 -0.00002 -0.45620 D114 -2.58724 0.00000 0.00000 -0.00006 -0.00006 -2.58730 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001119 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-3.500813D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1426 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3908 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5075 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4125 -DE/DX = 0.0 ! ! R6 R(2,12) 1.4009 -DE/DX = 0.0 ! ! R7 R(2,23) 1.0735 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4064 -DE/DX = 0.0 ! ! R9 R(3,5) 1.3906 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0854 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0853 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0895 -DE/DX = 0.0 ! ! R13 R(5,12) 2.1462 -DE/DX = 0.0 ! ! R14 R(5,13) 1.5074 -DE/DX = 0.0 ! ! R15 R(10,17) 2.398 -DE/DX = 0.0 ! ! R16 R(10,19) 1.4523 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4122 -DE/DX = 0.0 ! ! R18 R(11,14) 2.3972 -DE/DX = 0.0 ! ! R19 R(11,19) 1.4524 -DE/DX = 0.0 ! ! R20 R(12,22) 1.0733 -DE/DX = 0.0 ! ! R21 R(13,14) 1.1086 -DE/DX = 0.0 ! ! R22 R(13,15) 1.1101 -DE/DX = 0.0 ! ! R23 R(13,16) 1.541 -DE/DX = 0.0 ! ! R24 R(14,21) 2.2715 -DE/DX = 0.0 ! ! R25 R(16,17) 1.1086 -DE/DX = 0.0 ! ! R26 R(16,18) 1.1101 -DE/DX = 0.0 ! ! R27 R(19,20) 1.0982 -DE/DX = 0.0 ! ! R28 R(19,21) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 95.6718 -DE/DX = 0.0 ! ! A2 A(2,1,7) 98.0131 -DE/DX = 0.0 ! ! A3 A(2,1,16) 97.2837 -DE/DX = 0.0 ! ! A4 A(4,1,7) 120.6793 -DE/DX = 0.0 ! ! A5 A(4,1,16) 120.1665 -DE/DX = 0.0 ! ! A6 A(7,1,16) 114.7969 -DE/DX = 0.0 ! ! A7 A(1,2,10) 102.633 -DE/DX = 0.0 ! ! A8 A(1,2,12) 107.793 -DE/DX = 0.0 ! ! A9 A(1,2,23) 87.8958 -DE/DX = 0.0 ! ! A10 A(10,2,12) 109.1939 -DE/DX = 0.0 ! ! A11 A(10,2,23) 111.1944 -DE/DX = 0.0 ! ! A12 A(12,2,23) 131.8167 -DE/DX = 0.0 ! ! A13 A(4,3,5) 117.9476 -DE/DX = 0.0 ! ! A14 A(4,3,9) 120.1438 -DE/DX = 0.0 ! ! A15 A(5,3,9) 121.154 -DE/DX = 0.0 ! ! A16 A(1,4,3) 117.9337 -DE/DX = 0.0 ! ! A17 A(1,4,8) 121.157 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.1525 -DE/DX = 0.0 ! ! A19 A(3,5,6) 120.6917 -DE/DX = 0.0 ! ! A20 A(3,5,12) 95.6017 -DE/DX = 0.0 ! ! A21 A(3,5,13) 120.2022 -DE/DX = 0.0 ! ! A22 A(6,5,12) 98.0246 -DE/DX = 0.0 ! ! A23 A(6,5,13) 114.8117 -DE/DX = 0.0 ! ! A24 A(12,5,13) 97.1901 -DE/DX = 0.0 ! ! A25 A(2,10,17) 90.648 -DE/DX = 0.0 ! ! A26 A(2,10,19) 107.4026 -DE/DX = 0.0 ! ! A27 A(17,10,19) 87.4816 -DE/DX = 0.0 ! ! A28 A(12,11,14) 90.6679 -DE/DX = 0.0 ! ! A29 A(12,11,19) 107.4018 -DE/DX = 0.0 ! ! A30 A(14,11,19) 87.5188 -DE/DX = 0.0 ! ! A31 A(2,12,5) 107.7404 -DE/DX = 0.0 ! ! A32 A(2,12,11) 109.2158 -DE/DX = 0.0 ! ! A33 A(2,12,22) 131.8762 -DE/DX = 0.0 ! ! A34 A(5,12,11) 102.6194 -DE/DX = 0.0 ! ! A35 A(5,12,22) 87.7717 -DE/DX = 0.0 ! ! A36 A(11,12,22) 111.2242 -DE/DX = 0.0 ! ! A37 A(5,13,14) 109.9019 -DE/DX = 0.0 ! ! A38 A(5,13,15) 107.9345 -DE/DX = 0.0 ! ! A39 A(5,13,16) 112.807 -DE/DX = 0.0 ! ! A40 A(14,13,15) 105.7654 -DE/DX = 0.0 ! ! A41 A(14,13,16) 110.5902 -DE/DX = 0.0 ! ! A42 A(15,13,16) 109.5647 -DE/DX = 0.0 ! ! A43 A(11,14,13) 107.6302 -DE/DX = 0.0 ! ! A44 A(11,14,21) 52.9087 -DE/DX = 0.0 ! ! A45 A(13,14,21) 122.9896 -DE/DX = 0.0 ! ! A46 A(1,16,13) 112.8066 -DE/DX = 0.0 ! ! A47 A(1,16,17) 109.9103 -DE/DX = 0.0 ! ! A48 A(1,16,18) 107.9258 -DE/DX = 0.0 ! ! A49 A(13,16,17) 110.5908 -DE/DX = 0.0 ! ! A50 A(13,16,18) 109.5636 -DE/DX = 0.0 ! ! A51 A(17,16,18) 105.7664 -DE/DX = 0.0 ! ! A52 A(10,17,16) 107.5583 -DE/DX = 0.0 ! ! A53 A(10,19,11) 106.6733 -DE/DX = 0.0 ! ! A54 A(10,19,20) 108.2082 -DE/DX = 0.0 ! ! A55 A(10,19,21) 108.7437 -DE/DX = 0.0 ! ! A56 A(11,19,20) 108.2044 -DE/DX = 0.0 ! ! A57 A(11,19,21) 108.7353 -DE/DX = 0.0 ! ! A58 A(20,19,21) 115.8995 -DE/DX = 0.0 ! ! A59 A(14,21,19) 103.8093 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -173.4739 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -58.2739 -DE/DX = 0.0 ! ! D3 D(4,1,2,23) 75.2712 -DE/DX = 0.0 ! ! D4 D(7,1,2,10) 64.4003 -DE/DX = 0.0 ! ! D5 D(7,1,2,12) 179.6003 -DE/DX = 0.0 ! ! D6 D(7,1,2,23) -46.8546 -DE/DX = 0.0 ! ! D7 D(16,1,2,10) -52.0216 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) 63.1784 -DE/DX = 0.0 ! ! D9 D(16,1,2,23) -163.2765 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 66.4882 -DE/DX = 0.0 ! ! D11 D(2,1,4,8) -103.5596 -DE/DX = 0.0 ! ! D12 D(7,1,4,3) 169.3032 -DE/DX = 0.0 ! ! D13 D(7,1,4,8) -0.7446 -DE/DX = 0.0 ! ! D14 D(16,1,4,3) -35.3465 -DE/DX = 0.0 ! ! D15 D(16,1,4,8) 154.6057 -DE/DX = 0.0 ! ! D16 D(2,1,16,13) -67.226 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) 56.6969 -DE/DX = 0.0 ! ! D18 D(2,1,16,18) 171.5884 -DE/DX = 0.0 ! ! D19 D(4,1,16,13) 33.6994 -DE/DX = 0.0 ! ! D20 D(4,1,16,17) 157.6223 -DE/DX = 0.0 ! ! D21 D(4,1,16,18) -87.4863 -DE/DX = 0.0 ! ! D22 D(7,1,16,13) -169.5745 -DE/DX = 0.0 ! ! D23 D(7,1,16,17) -45.6516 -DE/DX = 0.0 ! ! D24 D(7,1,16,18) 69.2399 -DE/DX = 0.0 ! ! D25 D(1,2,10,17) 24.5164 -DE/DX = 0.0 ! ! D26 D(1,2,10,19) 112.0803 -DE/DX = 0.0 ! ! D27 D(12,2,10,17) -89.6644 -DE/DX = 0.0 ! ! D28 D(12,2,10,19) -2.1005 -DE/DX = 0.0 ! ! D29 D(23,2,10,17) 117.1846 -DE/DX = 0.0 ! ! D30 D(23,2,10,19) -155.2516 -DE/DX = 0.0 ! ! D31 D(1,2,12,5) 0.0119 -DE/DX = 0.0 ! ! D32 D(1,2,12,11) -110.746 -DE/DX = 0.0 ! ! D33 D(1,2,12,22) 103.4257 -DE/DX = 0.0 ! ! D34 D(10,2,12,5) 110.8013 -DE/DX = 0.0 ! ! D35 D(10,2,12,11) 0.0433 -DE/DX = 0.0 ! ! D36 D(10,2,12,22) -145.785 -DE/DX = 0.0 ! ! D37 D(23,2,12,5) -103.6016 -DE/DX = 0.0 ! ! D38 D(23,2,12,11) 145.6404 -DE/DX = 0.0 ! ! D39 D(23,2,12,22) -0.1879 -DE/DX = 0.0 ! ! D40 D(5,3,4,1) 0.0325 -DE/DX = 0.0 ! ! D41 D(5,3,4,8) 170.1842 -DE/DX = 0.0 ! ! D42 D(9,3,4,1) -170.1333 -DE/DX = 0.0 ! ! D43 D(9,3,4,8) 0.0184 -DE/DX = 0.0 ! ! D44 D(4,3,5,6) -169.214 -DE/DX = 0.0 ! ! D45 D(4,3,5,12) -66.4267 -DE/DX = 0.0 ! ! D46 D(4,3,5,13) 35.2626 -DE/DX = 0.0 ! ! D47 D(9,3,5,6) 0.8474 -DE/DX = 0.0 ! ! D48 D(9,3,5,12) 103.6348 -DE/DX = 0.0 ! ! D49 D(9,3,5,13) -154.676 -DE/DX = 0.0 ! ! D50 D(3,5,12,2) 58.2497 -DE/DX = 0.0 ! ! D51 D(3,5,12,11) 173.4471 -DE/DX = 0.0 ! ! D52 D(3,5,12,22) -75.296 -DE/DX = 0.0 ! ! D53 D(6,5,12,2) -179.6254 -DE/DX = 0.0 ! ! D54 D(6,5,12,11) -64.428 -DE/DX = 0.0 ! ! D55 D(6,5,12,22) 46.8289 -DE/DX = 0.0 ! ! D56 D(13,5,12,2) -63.2065 -DE/DX = 0.0 ! ! D57 D(13,5,12,11) 51.9909 -DE/DX = 0.0 ! ! D58 D(13,5,12,22) 163.2478 -DE/DX = 0.0 ! ! D59 D(3,5,13,14) -157.4809 -DE/DX = 0.0 ! ! D60 D(3,5,13,15) 87.6284 -DE/DX = 0.0 ! ! D61 D(3,5,13,16) -33.5649 -DE/DX = 0.0 ! ! D62 D(6,5,13,14) 45.6304 -DE/DX = 0.0 ! ! D63 D(6,5,13,15) -69.2603 -DE/DX = 0.0 ! ! D64 D(6,5,13,16) 169.5464 -DE/DX = 0.0 ! ! D65 D(12,5,13,14) -56.6875 -DE/DX = 0.0 ! ! D66 D(12,5,13,15) -171.5782 -DE/DX = 0.0 ! ! D67 D(12,5,13,16) 67.2285 -DE/DX = 0.0 ! ! D68 D(2,10,17,16) 2.3826 -DE/DX = 0.0 ! ! D69 D(19,10,17,16) -105.0087 -DE/DX = 0.0 ! ! D70 D(2,10,19,11) 3.2815 -DE/DX = 0.0 ! ! D71 D(2,10,19,20) 119.5022 -DE/DX = 0.0 ! ! D72 D(2,10,19,21) -113.8288 -DE/DX = 0.0 ! ! D73 D(17,10,19,11) 93.1713 -DE/DX = 0.0 ! ! D74 D(17,10,19,20) -150.608 -DE/DX = 0.0 ! ! D75 D(17,10,19,21) -23.939 -DE/DX = 0.0 ! ! D76 D(14,11,12,2) 89.6406 -DE/DX = 0.0 ! ! D77 D(14,11,12,5) -24.4828 -DE/DX = 0.0 ! ! D78 D(14,11,12,22) -117.0163 -DE/DX = 0.0 ! ! D79 D(19,11,12,2) 2.0316 -DE/DX = 0.0 ! ! D80 D(19,11,12,5) -112.0919 -DE/DX = 0.0 ! ! D81 D(19,11,12,22) 155.3746 -DE/DX = 0.0 ! ! D82 D(12,11,14,13) -2.4273 -DE/DX = 0.0 ! ! D83 D(12,11,14,21) -120.849 -DE/DX = 0.0 ! ! D84 D(19,11,14,13) 104.9623 -DE/DX = 0.0 ! ! D85 D(19,11,14,21) -13.4595 -DE/DX = 0.0 ! ! D86 D(12,11,19,10) -3.2557 -DE/DX = 0.0 ! ! D87 D(12,11,19,20) -119.479 -DE/DX = 0.0 ! ! D88 D(12,11,19,21) 113.8601 -DE/DX = 0.0 ! ! D89 D(14,11,19,10) -93.1782 -DE/DX = 0.0 ! ! D90 D(14,11,19,20) 150.5986 -DE/DX = 0.0 ! ! D91 D(14,11,19,21) 23.9377 -DE/DX = 0.0 ! ! D92 D(5,13,14,11) 41.9674 -DE/DX = 0.0 ! ! D93 D(5,13,14,21) 98.7272 -DE/DX = 0.0 ! ! D94 D(15,13,14,11) 158.2308 -DE/DX = 0.0 ! ! D95 D(15,13,14,21) -145.0094 -DE/DX = 0.0 ! ! D96 D(16,13,14,11) -83.2295 -DE/DX = 0.0 ! ! D97 D(16,13,14,21) -26.4698 -DE/DX = 0.0 ! ! D98 D(5,13,16,1) -0.0772 -DE/DX = 0.0 ! ! D99 D(5,13,16,17) -123.6242 -DE/DX = 0.0 ! ! D100 D(5,13,16,18) 120.1729 -DE/DX = 0.0 ! ! D101 D(14,13,16,1) 123.4585 -DE/DX = 0.0 ! ! D102 D(14,13,16,17) -0.0884 -DE/DX = 0.0 ! ! D103 D(14,13,16,18) -116.2913 -DE/DX = 0.0 ! ! D104 D(15,13,16,1) -120.3395 -DE/DX = 0.0 ! ! D105 D(15,13,16,17) 116.1135 -DE/DX = 0.0 ! ! D106 D(15,13,16,18) -0.0893 -DE/DX = 0.0 ! ! D107 D(11,14,21,19) 18.4744 -DE/DX = 0.0 ! ! D108 D(13,14,21,19) -69.3414 -DE/DX = 0.0 ! ! D109 D(1,16,17,10) -41.8645 -DE/DX = 0.0 ! ! D110 D(13,16,17,10) 83.3384 -DE/DX = 0.0 ! ! D111 D(18,16,17,10) -158.1223 -DE/DX = 0.0 ! ! D112 D(10,19,21,14) 89.6497 -DE/DX = 0.0 ! ! D113 D(11,19,21,14) -26.1373 -DE/DX = 0.0 ! ! D114 D(20,19,21,14) -148.238 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951569 0.130779 -0.007955 2 6 0 0.762486 -0.521380 -1.115950 3 6 0 -1.889478 -1.923069 -0.812158 4 6 0 -1.886936 -0.516710 -0.808045 5 6 0 -0.957181 -2.578800 -0.015575 6 1 0 -0.799615 -3.652471 -0.113006 7 1 0 -0.791157 1.204736 -0.098195 8 1 0 -2.484663 0.031644 -1.529124 9 1 0 -2.489019 -2.464911 -1.536710 10 8 0 1.836670 -0.060542 -0.322855 11 8 0 1.833965 -2.390594 -0.330446 12 6 0 0.761451 -1.922246 -1.120832 13 6 0 -0.557161 -1.999140 1.317131 14 1 0 0.435574 -2.391346 1.616583 15 1 0 -1.271644 -2.372208 2.080495 16 6 0 -0.554969 -0.458185 1.321837 17 1 0 0.438374 -0.070646 1.625193 18 1 0 -1.269591 -0.087770 2.086362 19 6 0 2.502400 -1.228079 0.227500 20 1 0 3.542417 -1.228164 -0.125187 21 1 0 2.365465 -1.231547 1.316493 22 1 0 0.495555 -2.635904 -1.877185 23 1 0 0.499842 0.197192 -1.868980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.142650 0.000000 3 C 2.396812 3.014952 0.000000 4 C 1.390790 2.667258 1.406367 0.000000 5 C 2.709596 2.898458 1.390576 2.396803 0.000000 6 H 3.787758 3.640026 2.160427 3.390921 1.089537 7 H 1.089614 2.535568 3.391049 2.160554 3.788078 8 H 2.161981 3.319717 2.165454 1.085323 3.382077 9 H 3.382078 3.811382 1.085366 2.165397 2.161793 10 O 2.812479 1.412531 4.194353 3.782689 3.773811 11 O 3.771011 2.293261 3.783470 4.193405 2.815149 12 C 2.896177 1.400875 2.668839 3.014518 2.146241 13 C 2.539285 3.137695 2.512912 2.912434 1.507358 14 H 3.305209 3.327219 3.394692 3.845404 2.153799 15 H 3.275518 4.216695 2.991803 3.487853 2.129572 16 C 1.507487 2.771730 2.912170 2.512759 2.539184 17 H 2.153993 2.796798 3.845913 3.395097 3.306136 18 H 2.129570 3.817350 3.486259 2.990434 3.274290 19 C 3.719118 2.309022 4.566452 4.565596 3.721859 20 H 4.696422 3.034662 5.519085 5.518182 4.699214 21 H 3.822670 2.998443 4.807691 4.807033 3.824849 22 H 3.639055 2.263171 2.707544 3.363080 2.362053 23 H 2.361021 1.073490 3.364704 2.707757 3.641999 6 7 8 9 10 6 H 0.000000 7 H 4.857237 0.000000 8 H 4.291560 2.508319 0.000000 9 H 2.508251 4.291662 2.496570 0.000000 10 O 4.460492 2.925213 4.487483 5.095686 0.000000 11 O 2.928371 4.457757 5.094567 4.488740 2.330066 12 C 2.538960 3.637910 3.810727 3.321595 2.293208 13 C 2.199450 3.510374 3.992558 3.477561 3.489719 14 H 2.471357 4.168590 4.928909 4.301385 3.340230 15 H 2.583279 4.215696 4.503251 3.817692 4.558674 16 C 3.510284 2.199450 3.477303 3.992342 2.929687 17 H 4.169344 2.471520 4.301665 4.929479 2.397962 18 H 4.214878 2.582975 3.816072 4.501607 3.931147 19 C 4.110586 4.107576 5.435386 5.436584 1.452319 20 H 4.972992 4.969868 6.315366 6.316657 2.076533 21 H 4.233447 4.230966 5.763413 5.764370 2.082868 22 H 2.413131 4.423906 4.014804 3.008794 3.293482 23 H 4.426279 2.411950 3.008352 4.016277 2.060106 11 12 13 14 15 11 O 0.000000 12 C 1.412213 0.000000 13 C 2.930056 2.772780 0.000000 14 H 2.397170 2.796371 1.108611 0.000000 15 H 3.931639 3.818957 1.110131 1.769230 0.000000 16 C 3.488732 3.137366 1.540964 2.192069 2.180063 17 H 3.339814 3.327680 2.192050 2.320718 2.903214 18 H 4.558072 4.216222 2.180048 2.904263 2.284447 19 C 1.452429 2.308846 3.338075 2.748547 4.357296 20 H 2.076579 3.034276 4.413753 3.746896 5.417477 21 H 2.082857 2.998413 3.021744 2.271490 3.887592 22 H 2.060077 1.073349 3.423059 3.502831 4.342322 23 H 3.292963 2.262782 4.011538 4.342098 5.033720 16 17 18 19 20 16 C 0.000000 17 H 1.108576 0.000000 18 H 1.110131 1.769212 0.000000 19 C 3.337337 2.748346 4.357016 0.000000 20 H 4.413084 3.746833 5.417274 1.098191 0.000000 21 H 3.021101 2.270829 3.887744 1.097575 1.861093 22 H 4.009963 4.341713 5.031743 3.230959 3.786106 23 H 3.423954 3.504963 4.342445 3.230613 3.785461 21 22 23 21 H 0.000000 22 H 3.958328 0.000000 23 H 3.958419 2.833111 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 -1.092168 1.354779 0.102730 2 6 0 0.628290 0.702008 -0.994932 3 6 0 -2.024397 -0.700910 -0.703372 4 6 0 -2.022767 0.705455 -0.701423 5 6 0 -1.096025 -1.354812 0.099274 6 1 0 -0.937253 -2.428531 0.004363 7 1 0 -0.931948 2.428698 0.011700 8 1 0 -2.616917 1.252312 -1.426585 9 1 0 -2.619652 -1.244254 -1.430329 10 8 0 1.697859 1.164759 -0.196731 11 8 0 1.696670 -1.165303 -0.200730 12 6 0 0.628167 -0.698864 -0.997651 13 6 0 -0.703614 -0.772838 1.433234 14 1 0 0.287728 -1.163944 1.738678 15 1 0 -1.421996 -1.145184 2.193284 16 6 0 -0.702422 0.768125 1.435566 17 1 0 0.289013 1.156768 1.743710 18 1 0 -1.421419 1.139262 2.195626 19 6 0 2.361330 -0.001500 0.359036 20 1 0 3.403246 -0.001463 0.012002 21 1 0 2.218486 -0.003373 1.447274 22 1 0 0.366834 -1.413860 -1.754331 23 1 0 0.369284 1.419248 -1.750488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000819 1.0978263 1.0231906 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08388 -1.06196 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94381 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62451 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39271 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01158 0.01460 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15321 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08388 -1.06196 -0.97186 -0.94749 1 1 C 1S 0.07577 0.34957 0.04526 -0.01328 0.03891 2 1PX 0.01828 -0.03901 0.01528 -0.02015 -0.12711 3 1PY -0.02595 -0.10875 0.00263 0.00191 -0.03197 4 1PZ 0.00107 0.00638 -0.00277 -0.13300 -0.13709 5 2 C 1S 0.29172 0.07937 0.15753 0.36414 -0.22134 6 1PX 0.13038 -0.09770 0.11572 -0.00276 -0.01661 7 1PY -0.07034 -0.01740 0.11075 -0.07809 0.04109 8 1PZ 0.10456 -0.00679 0.08485 -0.04929 0.00423 9 3 C 1S 0.05035 0.35471 -0.01545 0.14045 0.38725 10 1PX 0.02395 0.08933 -0.00898 0.01427 -0.01076 11 1PY 0.00882 0.06350 0.01125 0.03224 0.09325 12 1PZ 0.01354 0.07429 -0.00407 -0.03799 -0.02226 13 4 C 1S 0.05037 0.35474 0.01459 0.14120 0.38209 14 1PX 0.02396 0.08926 0.00885 0.01452 -0.01267 15 1PY -0.00889 -0.06388 0.01140 -0.03163 -0.09682 16 1PZ 0.01352 0.07411 0.00394 -0.03788 -0.02388 17 5 C 1S 0.07560 0.34933 -0.04590 -0.01496 0.04860 18 1PX 0.01824 -0.03872 -0.01506 -0.02029 -0.12773 19 1PY 0.02590 0.10888 0.00237 -0.00144 0.03230 20 1PZ 0.00116 0.00666 0.00275 -0.13289 -0.13718 21 6 H 1S 0.02716 0.11180 -0.02579 -0.00028 0.00176 22 7 H 1S 0.02723 0.11194 0.02564 0.00051 -0.00288 23 8 H 1S 0.01265 0.10626 0.00620 0.06587 0.16335 24 9 H 1S 0.01264 0.10624 -0.00647 0.06554 0.16573 25 10 O 1S 0.47098 -0.14621 0.62456 -0.04715 0.05292 26 1PX -0.05747 -0.03536 -0.05464 -0.16524 0.14918 27 1PY -0.21066 0.05200 -0.08872 0.04818 -0.05421 28 1PZ -0.03251 -0.00504 -0.03472 -0.15663 0.10301 29 11 O 1S 0.47164 -0.14759 -0.62392 -0.04701 0.05108 30 1PX -0.05735 -0.03521 0.05470 -0.16514 0.14812 31 1PY 0.21093 -0.05213 -0.08843 -0.04741 0.05324 32 1PZ -0.03193 -0.00508 0.03459 -0.15678 0.10274 33 12 C 1S 0.29190 0.07877 -0.15741 0.36387 -0.21968 34 1PX 0.13057 -0.09784 -0.11538 -0.00265 -0.01756 35 1PY 0.06977 0.01786 0.11133 0.07847 -0.04228 36 1PZ 0.10502 -0.00702 -0.08450 -0.04893 0.00409 37 13 C 1S 0.08107 0.32365 -0.02535 -0.30819 -0.28133 38 1PX 0.01142 -0.03522 -0.00475 -0.00652 -0.03127 39 1PY 0.01312 0.05017 0.01495 -0.05596 -0.05146 40 1PZ -0.02363 -0.07921 0.01057 -0.03805 -0.04156 41 14 H 1S 0.04719 0.11255 -0.02062 -0.14389 -0.13322 42 15 H 1S 0.02515 0.12579 -0.00911 -0.14083 -0.12303 43 16 C 1S 0.08112 0.32378 0.02468 -0.30745 -0.28610 44 1PX 0.01142 -0.03525 0.00489 -0.00651 -0.03060 45 1PY -0.01304 -0.04980 0.01510 0.05653 0.04880 46 1PZ -0.02370 -0.07943 -0.01038 -0.03819 -0.03974 47 17 H 1S 0.04719 0.11260 0.02041 -0.14359 -0.13539 48 18 H 1S 0.02516 0.12588 0.00884 -0.14048 -0.12523 49 19 C 1S 0.33186 -0.11908 0.00050 -0.34966 0.29609 50 1PX -0.15156 0.02325 0.00000 -0.02437 0.03452 51 1PY 0.00018 0.00017 0.25059 0.00003 0.00065 52 1PZ -0.11791 0.04122 0.00032 -0.04429 0.00185 53 20 H 1S 0.10120 -0.04738 0.00018 -0.15744 0.14575 54 21 H 1S 0.10829 -0.02762 0.00017 -0.18252 0.11998 55 22 H 1S 0.07242 0.05038 -0.06545 0.16169 -0.08263 56 23 H 1S 0.07241 0.05056 0.06543 0.16196 -0.08411 6 7 8 9 10 O O O O O Eigenvalues -- -0.94381 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.45435 -0.02377 0.05693 0.06478 0.36571 2 1PX -0.03511 0.04078 -0.02513 -0.17622 0.02615 3 1PY 0.01861 -0.00090 -0.00367 -0.00826 0.13714 4 1PZ 0.00089 -0.01787 0.11107 -0.23799 -0.01574 5 2 C 1S 0.07969 0.26148 -0.33678 -0.09350 -0.04254 6 1PX -0.05095 -0.11499 -0.02736 -0.02458 -0.06305 7 1PY 0.05958 -0.21511 -0.22919 -0.06324 0.08102 8 1PZ 0.00146 -0.11268 0.03572 -0.00915 0.03048 9 3 C 1S -0.23401 -0.07755 0.00998 -0.29711 -0.19356 10 1PX -0.07869 0.02540 0.00845 -0.01652 0.17486 11 1PY 0.17052 -0.01747 -0.00516 0.19953 -0.22377 12 1PZ -0.06387 -0.01095 -0.02754 0.01139 0.15006 13 4 C 1S 0.24136 -0.07772 -0.00934 0.29776 -0.19314 14 1PX 0.07883 0.02542 -0.00894 0.01668 0.17539 15 1PY 0.16831 0.01731 -0.00596 0.19892 0.22320 16 1PZ 0.06391 -0.01100 0.02722 -0.01120 0.15068 17 5 C 1S -0.45348 -0.02332 -0.05821 -0.06547 0.36550 18 1PX 0.03250 0.04067 0.02470 0.17615 0.02633 19 1PY 0.01908 0.00071 -0.00278 -0.00902 -0.13717 20 1PZ -0.00325 -0.01757 -0.11085 0.23805 -0.01611 21 6 H 1S -0.21777 -0.00828 -0.01327 -0.01942 0.25249 22 7 H 1S 0.21777 -0.00858 0.01231 0.01890 0.25250 23 8 H 1S 0.11064 -0.03515 -0.01356 0.19265 -0.13841 24 9 H 1S -0.10748 -0.03507 0.01391 -0.19226 -0.13869 25 10 O 1S -0.09056 -0.37431 0.10952 0.04688 0.03757 26 1PX -0.05322 0.09062 0.28284 0.11638 0.01583 27 1PY 0.02166 -0.16776 -0.06318 -0.02370 0.03585 28 1PZ -0.02249 0.06970 0.24493 0.06960 0.03499 29 11 O 1S 0.09135 -0.37393 -0.11007 -0.04668 0.03727 30 1PX 0.05703 0.09087 -0.28293 -0.11626 0.01456 31 1PY 0.02286 0.16755 -0.06189 -0.02345 -0.03626 32 1PZ 0.02547 0.07045 -0.24532 -0.06972 0.03371 33 12 C 1S -0.08533 0.26141 0.33719 0.09343 -0.04139 34 1PX 0.05021 -0.11496 0.02708 0.02441 -0.06266 35 1PY 0.05844 0.21564 -0.22884 -0.06341 -0.08190 36 1PZ -0.00093 -0.11185 -0.03662 0.00879 0.02997 37 13 C 1S -0.23710 -0.02611 -0.17061 0.31617 -0.15468 38 1PX 0.02789 0.02638 0.01202 0.02742 -0.03903 39 1PY 0.13874 -0.00049 0.09418 -0.17130 -0.15124 40 1PZ 0.07873 -0.00228 -0.00683 0.03214 -0.19156 41 14 H 1S -0.10718 0.00712 -0.09139 0.19329 -0.08787 42 15 H 1S -0.11211 -0.02181 -0.10061 0.17622 -0.10277 43 16 C 1S 0.23192 -0.02664 0.17117 -0.31594 -0.15484 44 1PX -0.02815 0.02644 -0.01181 -0.02766 -0.03873 45 1PY 0.13996 0.00015 0.09367 -0.17138 0.15180 46 1PZ -0.07906 -0.00221 0.00764 -0.03240 -0.19115 47 17 H 1S 0.10478 0.00687 0.09167 -0.19321 -0.08807 48 18 H 1S 0.10988 -0.02211 0.10095 -0.17602 -0.10278 49 19 C 1S 0.00392 0.43115 0.00016 0.00000 0.04225 50 1PX 0.00044 0.09797 0.00021 0.00009 0.02503 51 1PY -0.06685 -0.00038 0.27618 0.10140 0.00058 52 1PZ 0.00008 0.08083 0.00052 0.00013 0.01774 53 20 H 1S 0.00192 0.23011 0.00010 0.00002 0.03096 54 21 H 1S 0.00172 0.23108 0.00010 -0.00004 0.02120 55 22 H 1S -0.07297 0.10566 0.25190 0.05400 0.01602 56 23 H 1S 0.07071 0.10573 -0.25173 -0.05393 0.01504 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64638 -0.62451 -0.59963 -0.57201 1 1 C 1S -0.02669 -0.01442 -0.05555 0.22121 -0.00877 2 1PX 0.01857 0.11356 0.03095 0.13871 -0.00546 3 1PY 0.12942 0.12160 -0.29035 0.17458 0.02481 4 1PZ -0.03973 -0.06257 -0.01553 -0.00357 -0.08062 5 2 C 1S 0.07135 0.01613 0.04095 0.03952 0.02108 6 1PX -0.05295 -0.09270 -0.14212 -0.10786 -0.25413 7 1PY 0.25519 0.06613 0.09477 0.02890 -0.18043 8 1PZ -0.25098 0.13380 -0.03130 -0.05755 -0.20261 9 3 C 1S 0.01438 0.02963 -0.03553 0.23070 -0.01893 10 1PX -0.06892 -0.07052 0.19182 -0.12916 0.05169 11 1PY -0.06236 -0.03245 0.19507 -0.13095 -0.06967 12 1PZ -0.11719 -0.16573 0.15892 -0.10433 -0.04344 13 4 C 1S 0.01414 0.02911 -0.03620 -0.23071 -0.01965 14 1PX -0.06877 -0.07027 0.19167 0.12866 0.05248 15 1PY 0.06272 0.03277 -0.19635 -0.13140 0.06926 16 1PZ -0.11699 -0.16544 0.15851 0.10383 -0.04240 17 5 C 1S -0.02669 -0.01492 -0.05611 -0.22111 -0.00991 18 1PX 0.01816 0.11280 0.03107 -0.13842 -0.00548 19 1PY -0.12909 -0.12147 0.29079 0.17472 -0.02431 20 1PZ -0.04008 -0.06299 -0.01459 0.00413 -0.08098 21 6 H 1S 0.07849 0.08634 -0.20915 -0.24493 0.01400 22 7 H 1S 0.07868 0.08669 -0.20857 0.24499 0.01467 23 8 H 1S 0.10078 0.11959 -0.21974 -0.25438 0.01323 24 9 H 1S 0.10096 0.12012 -0.21912 0.25454 0.01439 25 10 O 1S 0.14362 -0.00055 0.12564 -0.02667 0.15333 26 1PX 0.11177 -0.23578 -0.02284 0.12738 0.31708 27 1PY 0.27365 0.06595 0.21323 -0.04326 0.00361 28 1PZ -0.09779 0.21853 0.10848 0.11736 0.29357 29 11 O 1S 0.14366 -0.00051 0.12566 0.02604 0.15308 30 1PX 0.11165 -0.23607 -0.02282 -0.12724 0.31838 31 1PY -0.27354 -0.06659 -0.21372 -0.04204 -0.00450 32 1PZ -0.09866 0.21811 0.10805 -0.11851 0.29469 33 12 C 1S 0.07134 0.01613 0.04086 -0.03980 0.02227 34 1PX -0.05329 -0.09269 -0.14242 0.10829 -0.25504 35 1PY -0.25429 -0.06663 -0.09468 0.02844 0.18050 36 1PZ -0.25182 0.13341 -0.03188 0.05828 -0.20349 37 13 C 1S 0.03704 -0.02611 -0.01654 0.16844 0.00882 38 1PX 0.01440 0.23280 0.02059 0.00302 0.01563 39 1PY -0.03150 -0.06351 0.14525 -0.06496 0.02027 40 1PZ 0.12951 0.02854 -0.14769 0.17457 0.08667 41 14 H 1S 0.05280 0.16738 -0.04663 0.12661 0.02235 42 15 H 1S 0.07539 -0.08096 -0.11846 0.17295 0.03398 43 16 C 1S 0.03710 -0.02656 -0.01696 -0.16830 0.00827 44 1PX 0.01444 0.23296 0.02037 -0.00299 0.01520 45 1PY 0.03113 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0.00408 13 4 C 1S 0.00535 0.00982 -0.00037 0.00019 -0.00453 14 1PX 0.01896 -0.02552 0.10655 -0.02157 0.01267 15 1PY -0.00257 0.12885 0.01450 -0.01567 0.02385 16 1PZ -0.01358 0.06669 0.06654 0.00847 -0.00401 17 5 C 1S -0.00411 0.07512 0.17612 0.00256 0.00740 18 1PX -0.02815 -0.05761 0.15637 -0.00838 -0.00462 19 1PY -0.00628 0.13047 0.13282 -0.00871 0.00529 20 1PZ 0.01741 0.15114 0.39516 0.02121 0.00638 21 6 H 1S -0.00465 0.14432 0.00307 -0.00082 0.01734 22 7 H 1S -0.00475 -0.14438 0.00247 0.00075 -0.01755 23 8 H 1S -0.00349 -0.06611 0.14777 -0.00078 -0.00666 24 9 H 1S -0.00346 0.06566 0.14810 0.00102 0.00659 25 10 O 1S -0.02527 -0.00023 0.00242 0.02536 -0.02586 26 1PX 0.32087 -0.00210 -0.00692 -0.28730 0.16786 27 1PY -0.14961 -0.00095 0.00006 -0.02045 -0.09325 28 1PZ 0.23246 0.00211 0.00167 -0.23099 0.11909 29 11 O 1S -0.02559 0.00023 0.00247 -0.02547 0.02599 30 1PX 0.32076 0.00212 -0.00747 0.28740 -0.16786 31 1PY 0.14807 -0.00094 -0.00009 -0.02158 -0.09249 32 1PZ 0.23310 -0.00212 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0.27884 -0.00002 0.02427 0.00070 -0.00056 53 20 H 1S -0.08988 0.00002 -0.01693 -0.00002 -0.00008 54 21 H 1S -0.06634 0.00004 -0.03553 -0.00010 0.00024 55 22 H 1S 0.13064 0.00635 -0.01167 -0.10791 -0.13461 56 23 H 1S 0.13068 -0.00649 -0.01161 0.10749 0.13414 41 42 43 44 45 V V V V V Eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 1 1 C 1S 0.03184 0.17597 -0.02157 -0.01067 0.30895 2 1PX 0.00472 0.11463 0.19620 -0.00423 -0.18095 3 1PY -0.03675 -0.13619 0.15524 0.01673 -0.21139 4 1PZ 0.01827 0.31963 0.20013 0.00328 -0.11356 5 2 C 1S 0.00503 -0.02534 0.00149 0.00367 0.02893 6 1PX 0.04783 0.01209 -0.01996 0.00611 0.00750 7 1PY 0.01022 0.02847 -0.01492 0.00481 0.02640 8 1PZ 0.04065 -0.01982 -0.01710 0.02329 -0.03463 9 3 C 1S -0.02229 -0.08071 0.09359 0.01044 -0.16748 10 1PX -0.00889 -0.09477 -0.13915 0.00819 -0.26088 11 1PY 0.01244 -0.13668 0.53667 -0.00603 0.11261 12 1PZ -0.01069 -0.03795 -0.07755 0.00410 -0.25787 13 4 C 1S -0.02190 0.08071 -0.09288 0.01068 -0.16877 14 1PX -0.00842 0.09402 0.14134 0.00806 -0.26143 15 1PY -0.01303 -0.13702 0.53656 0.00492 -0.10912 16 1PZ -0.01057 0.03713 0.07982 0.00401 -0.25816 17 5 C 1S 0.03086 -0.17598 0.02035 -0.01080 0.30852 18 1PX 0.00422 -0.11540 -0.19531 -0.00400 -0.18037 19 1PY 0.03600 -0.13500 0.15529 -0.01711 0.21285 20 1PZ 0.01666 -0.32056 -0.19943 0.00335 -0.11287 21 6 H 1S 0.01042 0.00193 0.16731 -0.00746 -0.01978 22 7 H 1S 0.01034 -0.00197 -0.16731 -0.00715 -0.02089 23 8 H 1S 0.01524 0.10589 -0.07512 -0.00463 -0.13727 24 9 H 1S 0.01471 -0.10647 0.07532 -0.00485 -0.13709 25 10 O 1S -0.03142 0.00033 0.00371 -0.00745 0.00260 26 1PX 0.04983 -0.00691 -0.01444 0.06636 0.00180 27 1PY 0.00652 -0.00508 0.00134 0.00132 -0.00423 28 1PZ 0.05714 0.00257 -0.01001 -0.04640 -0.00227 29 11 O 1S -0.03144 -0.00014 -0.00371 -0.00743 0.00262 30 1PX 0.04992 0.00656 0.01453 0.06620 0.00179 31 1PY -0.00676 -0.00502 0.00132 -0.00127 0.00428 32 1PZ 0.05715 -0.00292 0.00988 -0.04646 -0.00238 33 12 C 1S 0.00517 0.02520 -0.00156 0.00379 0.02882 34 1PX 0.04781 -0.01234 0.01984 0.00597 0.00713 35 1PY -0.01042 0.02853 -0.01492 -0.00465 -0.02619 36 1PZ 0.04076 0.01962 0.01710 0.02312 -0.03442 37 13 C 1S -0.05673 0.27283 -0.02991 0.01639 -0.05842 38 1PX -0.09083 -0.09657 -0.06520 0.05158 -0.13983 39 1PY 0.03182 0.16046 -0.14977 -0.00933 0.02679 40 1PZ 0.03320 -0.41094 -0.08501 -0.01309 0.14322 41 14 H 1S 0.10013 0.05190 0.06755 -0.05457 0.17875 42 15 H 1S -0.04334 0.07203 -0.01819 0.03377 -0.15623 43 16 C 1S -0.05826 -0.27249 0.03020 0.01615 -0.05797 44 1PX -0.09048 0.09609 0.06502 0.05161 -0.14014 45 1PY -0.03088 0.15927 -0.14997 0.00968 -0.02775 46 1PZ 0.03514 0.41120 0.08388 -0.01282 0.14274 47 17 H 1S 0.09990 -0.05167 -0.06785 -0.05452 0.17878 48 18 H 1S -0.04372 -0.07221 0.01866 0.03371 -0.15626 49 19 C 1S -0.48801 0.00140 -0.00016 -0.11377 0.05441 50 1PX -0.20075 0.00070 -0.00041 -0.48001 -0.00353 51 1PY 0.00075 0.00186 0.01686 -0.00062 -0.00016 52 1PZ -0.33584 0.00080 0.00034 0.44856 0.08363 53 20 H 1S 0.40685 -0.00131 0.00057 0.61688 -0.00833 54 21 H 1S 0.60039 -0.00157 -0.00020 -0.37963 -0.12484 55 22 H 1S 0.03383 -0.00193 0.00471 0.01216 -0.05910 56 23 H 1S 0.03390 0.00184 -0.00459 0.01226 -0.05937 46 47 48 49 50 V V V V V Eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 1 1 C 1S 0.17501 -0.02392 0.06681 0.33509 -0.16693 2 1PX -0.11659 -0.00387 -0.02401 -0.12679 -0.11250 3 1PY -0.05893 -0.10439 0.02052 0.00679 -0.31644 4 1PZ -0.00164 -0.01710 -0.02755 -0.12849 -0.00178 5 2 C 1S -0.03074 -0.30141 0.11452 -0.02614 0.05790 6 1PX 0.01386 0.04637 -0.08980 0.03657 -0.01138 7 1PY -0.02732 -0.28050 0.33719 -0.06172 0.06132 8 1PZ 0.01941 0.19043 -0.30799 0.03633 -0.03979 9 3 C 1S -0.04251 -0.04796 0.05113 0.41202 -0.17296 10 1PX -0.12530 -0.01546 0.02676 0.13010 0.04963 11 1PY 0.03254 0.02199 -0.00544 0.04651 0.09484 12 1PZ -0.14406 0.00521 0.02697 0.08525 0.05106 13 4 C 1S -0.04258 -0.04689 -0.05241 -0.41086 -0.17479 14 1PX -0.12529 -0.01500 -0.02721 -0.12961 0.04856 15 1PY -0.03149 -0.02150 -0.00590 0.04772 -0.09413 16 1PZ -0.14386 0.00581 -0.02683 -0.08474 0.05022 17 5 C 1S 0.17505 -0.02222 -0.06726 -0.33508 -0.16813 18 1PX -0.11654 -0.00433 0.02387 0.12736 -0.11164 19 1PY 0.05919 0.10376 0.02313 0.00411 0.31604 20 1PZ -0.00182 -0.01724 0.02738 0.12901 -0.00028 21 6 H 1S -0.06437 0.10158 0.06093 0.25851 0.41787 22 7 H 1S -0.06440 0.10316 -0.05839 -0.26031 0.41737 23 8 H 1S -0.11809 0.03701 0.01946 0.18639 0.22864 24 9 H 1S -0.11819 0.03760 -0.01846 -0.18705 0.22836 25 10 O 1S -0.00323 -0.00248 0.02441 -0.00472 0.00108 26 1PX -0.01073 -0.05534 -0.00815 -0.00395 0.01493 27 1PY 0.01186 0.04776 -0.05300 0.01106 -0.01365 28 1PZ 0.01084 -0.06331 0.02587 -0.00330 0.00598 29 11 O 1S -0.00318 -0.00177 -0.02453 0.00471 0.00110 30 1PX -0.01075 -0.05562 0.00643 0.00391 0.01491 31 1PY -0.01179 -0.04603 -0.05444 0.01098 0.01360 32 1PZ 0.01087 -0.06259 -0.02783 0.00338 0.00600 33 12 C 1S -0.03052 -0.29741 -0.12353 0.02607 0.05788 34 1PX 0.01381 0.04470 0.09190 -0.03657 -0.01159 35 1PY 0.02668 0.27040 0.34442 -0.06148 -0.06112 36 1PZ 0.01889 0.18145 0.31447 -0.03644 -0.03992 37 13 C 1S -0.06140 -0.02221 0.00160 0.08840 -0.12970 38 1PX 0.38349 -0.04462 0.01754 0.08842 0.04585 39 1PY 0.03397 0.00066 -0.01899 -0.01892 0.04137 40 1PZ -0.05140 0.01779 -0.00372 -0.06449 -0.09354 41 14 H 1S -0.30652 0.05308 -0.02864 -0.14714 0.08102 42 15 H 1S 0.35507 -0.02588 0.00702 0.03063 0.17650 43 16 C 1S -0.06163 -0.02222 -0.00219 -0.08763 -0.13005 44 1PX 0.38361 -0.04405 -0.01808 -0.08845 0.04414 45 1PY -0.03436 -0.00002 -0.01899 -0.01873 -0.04113 46 1PZ -0.05059 0.01750 0.00412 0.06448 -0.09264 47 17 H 1S -0.30653 0.05222 0.02939 0.14639 0.08267 48 18 H 1S 0.35511 -0.02552 -0.00726 -0.03126 0.17497 49 19 C 1S -0.04660 0.07708 0.00105 -0.00003 0.00081 50 1PX 0.00429 -0.02594 -0.00046 -0.00002 0.01176 51 1PY 0.00022 0.00087 -0.05827 0.01136 -0.00008 52 1PZ -0.09264 -0.00554 -0.00032 -0.00008 0.02575 53 20 H 1S 0.00036 -0.02401 -0.00031 0.00001 -0.00366 54 21 H 1S 0.13178 -0.04750 -0.00051 0.00013 -0.03073 55 22 H 1S 0.05904 0.49363 0.50001 -0.08517 -0.10781 56 23 H 1S 0.05991 0.50838 -0.48494 0.08532 -0.10784 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 1 1 C 1S 0.09317 0.18555 -0.18430 -0.09351 -0.00804 2 1PX -0.07742 -0.02540 -0.05283 0.08361 0.07996 3 1PY 0.05173 0.20513 -0.20784 0.04558 0.32504 4 1PZ -0.00135 -0.03701 -0.04014 0.08609 -0.03069 5 2 C 1S 0.00309 -0.01429 0.00684 -0.00477 0.00397 6 1PX -0.00105 0.00296 -0.01418 -0.01216 0.00091 7 1PY 0.00093 -0.01287 0.02183 0.00368 -0.01166 8 1PZ 0.00147 0.00167 -0.00435 -0.00306 0.00897 9 3 C 1S 0.04160 -0.20713 0.31017 -0.03007 -0.08475 10 1PX 0.00128 0.08993 -0.15912 -0.15239 -0.20102 11 1PY -0.09056 0.17920 0.10972 -0.02317 -0.25405 12 1PZ 0.01815 0.11081 -0.19128 -0.14832 -0.24600 13 4 C 1S -0.04194 -0.20451 -0.31137 0.03052 0.08803 14 1PX -0.00148 0.08786 0.16007 0.15235 0.20005 15 1PY -0.09061 -0.18078 0.10771 -0.02359 -0.25254 16 1PZ -0.01837 0.10816 0.19234 0.14799 0.24407 17 5 C 1S -0.09409 0.18359 0.18593 0.09385 0.00751 18 1PX 0.07704 -0.02580 0.05276 -0.08305 -0.07741 19 1PY 0.05292 -0.20310 -0.20983 0.04580 0.32566 20 1PZ 0.00146 -0.03805 0.03961 -0.08526 0.03472 21 6 H 1S 0.10387 -0.29956 -0.29399 -0.01177 0.25955 22 7 H 1S -0.10200 -0.30230 0.29130 0.01134 -0.25876 23 8 H 1S 0.06368 0.32842 0.35530 0.14216 0.27288 24 9 H 1S -0.06334 0.33173 -0.35313 -0.14272 -0.27693 25 10 O 1S 0.00009 0.00124 0.00094 0.00096 -0.00027 26 1PX -0.00267 -0.00204 0.00144 0.00702 -0.00111 27 1PY 0.00376 0.00073 -0.00271 -0.00712 0.00344 28 1PZ 0.00372 -0.00977 0.00159 -0.01186 0.00191 29 11 O 1S -0.00009 0.00126 -0.00093 -0.00094 0.00032 30 1PX 0.00275 -0.00200 -0.00144 -0.00702 0.00116 31 1PY 0.00383 -0.00062 -0.00268 -0.00713 0.00356 32 1PZ -0.00367 -0.00980 -0.00172 0.01175 -0.00218 33 12 C 1S -0.00276 -0.01427 -0.00697 0.00471 -0.00414 34 1PX 0.00096 0.00279 0.01420 0.01210 -0.00108 35 1PY 0.00062 0.01257 0.02189 0.00370 -0.01150 36 1PZ -0.00165 0.00162 0.00441 0.00305 -0.00910 37 13 C 1S 0.06998 -0.17820 -0.08097 0.34583 -0.20567 38 1PX -0.43271 -0.02865 -0.05032 0.12556 0.04705 39 1PY -0.01637 0.11662 0.09762 -0.06346 -0.05238 40 1PZ 0.14272 -0.10107 0.01031 0.21270 -0.00691 41 14 H 1S 0.28220 0.19459 0.12049 -0.37872 0.08103 42 15 H 1S -0.40599 0.17533 0.04370 -0.27778 0.14085 43 16 C 1S -0.07014 -0.17833 0.07847 -0.34774 0.20021 44 1PX 0.43307 -0.02825 0.04996 -0.12586 -0.04819 45 1PY -0.01654 -0.11704 0.09598 -0.06375 -0.05550 46 1PZ -0.14249 -0.10105 -0.01101 -0.21363 0.00523 47 17 H 1S -0.28219 0.19450 -0.11785 0.38070 -0.07588 48 18 H 1S 0.40639 0.17565 -0.04156 0.27918 -0.13679 49 19 C 1S -0.00004 0.02495 0.00013 0.00012 0.00023 50 1PX 0.00003 0.00725 0.00005 0.00004 0.00011 51 1PY 0.00717 -0.00001 -0.00113 -0.01216 0.00395 52 1PZ 0.00001 0.02459 0.00016 0.00013 0.00032 53 20 H 1S 0.00000 -0.01281 -0.00007 -0.00006 -0.00012 54 21 H 1S 0.00003 -0.05198 -0.00031 -0.00030 -0.00060 55 22 H 1S -0.00204 0.01969 0.02904 0.00351 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0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 H 1S 0.85744 42 15 H 1S 0.00000 0.86221 43 16 C 1S 0.00000 0.00000 1.08579 44 1PX 0.00000 0.00000 0.00000 1.14051 45 1PY 0.00000 0.00000 0.00000 0.00000 0.99965 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.03236 47 17 H 1S 0.00000 0.85746 48 18 H 1S 0.00000 0.00000 0.86220 49 19 C 1S 0.00000 0.00000 0.00000 1.12623 50 1PX 0.00000 0.00000 0.00000 0.00000 0.96798 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.68993 52 1PZ 0.00000 1.00717 53 20 H 1S 0.00000 0.00000 0.87185 54 21 H 1S 0.00000 0.00000 0.00000 0.87621 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.82321 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.82331 Gross orbital populations: 1 1 1 C 1S 1.12206 2 1PX 0.94897 3 1PY 1.04515 4 1PZ 0.96424 5 2 C 1S 1.13194 6 1PX 0.90464 7 1PY 0.97712 8 1PZ 0.97929 9 3 C 1S 1.10312 10 1PX 1.02330 11 1PY 1.00395 12 1PZ 1.07060 13 4 C 1S 1.10316 14 1PX 1.02342 15 1PY 1.00425 16 1PZ 1.07091 17 5 C 1S 1.12204 18 1PX 0.94940 19 1PY 1.04520 20 1PZ 0.96456 21 6 H 1S 0.87016 22 7 H 1S 0.87019 23 8 H 1S 0.85784 24 9 H 1S 0.85790 25 10 O 1S 1.85709 26 1PX 1.48808 27 1PY 1.39645 28 1PZ 1.68440 29 11 O 1S 1.85704 30 1PX 1.48812 31 1PY 1.39690 32 1PZ 1.68360 33 12 C 1S 1.13189 34 1PX 0.90490 35 1PY 0.97675 36 1PZ 0.97965 37 13 C 1S 1.08576 38 1PX 1.14038 39 1PY 0.99980 40 1PZ 1.03224 41 14 H 1S 0.85744 42 15 H 1S 0.86221 43 16 C 1S 1.08579 44 1PX 1.14051 45 1PY 0.99965 46 1PZ 1.03236 47 17 H 1S 0.85746 48 18 H 1S 0.86220 49 19 C 1S 1.12623 50 1PX 0.96798 51 1PY 0.68993 52 1PZ 1.00717 53 20 H 1S 0.87185 54 21 H 1S 0.87621 55 22 H 1S 0.82321 56 23 H 1S 0.82331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.992992 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.200977 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201741 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.081190 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870165 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870191 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857842 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857896 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.426019 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.425660 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993190 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258182 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857441 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862211 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258325 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857462 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862198 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791312 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871854 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876209 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.823210 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.823313 Mulliken charges: 1 1 C -0.080420 2 C 0.007008 3 C -0.200977 4 C -0.201741 5 C -0.081190 6 H 0.129835 7 H 0.129809 8 H 0.142158 9 H 0.142104 10 O -0.426019 11 O -0.425660 12 C 0.006810 13 C -0.258182 14 H 0.142559 15 H 0.137789 16 C -0.258325 17 H 0.142538 18 H 0.137802 19 C 0.208688 20 H 0.128146 21 H 0.123791 22 H 0.176790 23 H 0.176687 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049389 2 C 0.183695 3 C -0.058873 4 C -0.059583 5 C 0.048645 10 O -0.426019 11 O -0.425660 12 C 0.183600 13 C 0.022166 16 C 0.022014 19 C 0.460625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0684 Y= -0.0019 Z= 0.2342 Tot= 0.2440 N-N= 3.833664206200D+02 E-N=-6.904667746804D+02 KE=-3.754908393001D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169900 -1.024696 2 O -1.083882 -1.115489 3 O -1.061957 -0.869021 4 O -0.971856 -0.974408 5 O -0.947490 -0.964126 6 O -0.943811 -0.982703 7 O -0.870945 -0.804203 8 O -0.805744 -0.745569 9 O -0.783575 -0.807174 10 O -0.764676 -0.793701 11 O -0.657744 -0.622423 12 O -0.646376 -0.619398 13 O -0.624514 -0.617276 14 O -0.599631 -0.643693 15 O -0.572012 -0.472077 16 O -0.570928 -0.540394 17 O -0.557997 -0.580326 18 O -0.524316 -0.499595 19 O -0.503392 -0.527365 20 O -0.500864 -0.465171 21 O -0.492310 -0.516468 22 O -0.489802 -0.350433 23 O -0.474263 -0.404837 24 O -0.463243 -0.468009 25 O -0.433052 -0.424615 26 O -0.424101 -0.433291 27 O -0.422739 -0.444414 28 O -0.392712 -0.386258 29 O -0.308201 -0.376248 30 O -0.301892 -0.301162 31 V 0.011584 -0.282849 32 V 0.014596 -0.299680 33 V 0.058979 -0.187663 34 V 0.079001 -0.152303 35 V 0.086246 -0.259061 36 V 0.109594 -0.133740 37 V 0.150534 -0.219136 38 V 0.153206 -0.229130 39 V 0.158993 -0.146523 40 V 0.166125 -0.166889 41 V 0.177832 -0.273431 42 V 0.179300 -0.222142 43 V 0.184518 -0.186226 44 V 0.185226 -0.246043 45 V 0.194130 -0.229543 46 V 0.202629 -0.265679 47 V 0.207600 -0.260451 48 V 0.208744 -0.242839 49 V 0.213921 -0.269464 50 V 0.217964 -0.266528 51 V 0.223411 -0.252214 52 V 0.230725 -0.264169 53 V 0.234485 -0.249922 54 V 0.237112 -0.260380 55 V 0.239254 -0.215232 56 V 0.239904 -0.249486 Total kinetic energy from orbitals=-3.754908393001D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C9H12O2|XZ9215|23-Jan-2018 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Title Card Required||0,1|C,-0.951568968,0.1307793 47,-0.007954963|C,0.7624856105,-0.5213797335,-1.1159502248|C,-1.889477 6905,-1.9230692833,-0.8121575495|C,-1.8869361216,-0.5167101578,-0.8080 446687|C,-0.9571814258,-2.5787999961,-0.015575118|H,-0.7996147126,-3.6 524713877,-0.1130056893|H,-0.7911570814,1.2047359086,-0.0981951448|H,- 2.4846630063,0.0316438118,-1.5291242048|H,-2.489018848,-2.4649107325,- 1.5367103323|O,1.8366695704,-0.0605418044,-0.3228545854|O,1.8339647621 ,-2.3905938827,-0.330446233|C,0.7614506301,-1.9222456957,-1.1208317436 |C,-0.5571605708,-1.9991402863,1.3171311495|H,0.4355739808,-2.39134638 53,1.6165834508|H,-1.2716442964,-2.372208433,2.0804949874|C,-0.5549687 251,-0.4581845632,1.3218374337|H,0.438373848,-0.0706456758,1.625193195 7|H,-1.2695905568,-0.0877697348,2.086362482|C,2.5023998271,-1.22807934 31,0.2274996497|H,3.54241666,-1.2281640884,-0.1251867434|H,2.365464578 8,-1.2315467421,1.3164930626|H,0.4955548332,-2.6359037922,-1.877185027 3|H,0.4998420924,0.1971918908,-1.8689801835||Version=EM64W-G09RevD.01| State=1-A|HF=-0.0054329|RMSD=3.296e-009|RMSF=1.188e-005|Dipole=0.02740 04,-0.0008887,0.0919907|PG=C01 [X(C9H12O2)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 13:44:22 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\computaional year 3\exercise 2\EXO\exodioxole TS pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.951568968,0.130779347,-0.007954963 C,0,0.7624856105,-0.5213797335,-1.1159502248 C,0,-1.8894776905,-1.9230692833,-0.8121575495 C,0,-1.8869361216,-0.5167101578,-0.8080446687 C,0,-0.9571814258,-2.5787999961,-0.015575118 H,0,-0.7996147126,-3.6524713877,-0.1130056893 H,0,-0.7911570814,1.2047359086,-0.0981951448 H,0,-2.4846630063,0.0316438118,-1.5291242048 H,0,-2.489018848,-2.4649107325,-1.5367103323 O,0,1.8366695704,-0.0605418044,-0.3228545854 O,0,1.8339647621,-2.3905938827,-0.330446233 C,0,0.7614506301,-1.9222456957,-1.1208317436 C,0,-0.5571605708,-1.9991402863,1.3171311495 H,0,0.4355739808,-2.3913463853,1.6165834508 H,0,-1.2716442964,-2.372208433,2.0804949874 C,0,-0.5549687251,-0.4581845632,1.3218374337 H,0,0.438373848,-0.0706456758,1.6251931957 H,0,-1.2695905568,-0.0877697348,2.086362482 C,0,2.5023998271,-1.2280793431,0.2274996497 H,0,3.54241666,-1.2281640884,-0.1251867434 H,0,2.3654645788,-1.2315467421,1.3164930626 H,0,0.4955548332,-2.6359037922,-1.8771850273 H,0,0.4998420924,0.1971918908,-1.8689801835 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1426 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3908 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5075 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4125 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.4009 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.0735 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.3906 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(5,12) 2.1462 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.5074 calculate D2E/DX2 analytically ! ! R15 R(10,17) 2.398 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.4523 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4122 calculate D2E/DX2 analytically ! ! R18 R(11,14) 2.3972 calculate D2E/DX2 analytically ! ! R19 R(11,19) 1.4524 calculate D2E/DX2 analytically ! ! R20 R(12,22) 1.0733 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R24 R(14,21) 2.2715 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R26 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.0982 calculate D2E/DX2 analytically ! ! R28 R(19,21) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 95.6718 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 98.0131 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 97.2837 calculate D2E/DX2 analytically ! ! A4 A(4,1,7) 120.6793 calculate D2E/DX2 analytically ! ! A5 A(4,1,16) 120.1665 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 114.7969 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 102.633 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 107.793 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 87.8958 calculate D2E/DX2 analytically ! ! A10 A(10,2,12) 109.1939 calculate D2E/DX2 analytically ! ! A11 A(10,2,23) 111.1944 calculate D2E/DX2 analytically ! ! A12 A(12,2,23) 131.8167 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 117.9476 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 120.1438 calculate D2E/DX2 analytically ! ! A15 A(5,3,9) 121.154 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9337 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 121.157 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.1525 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 120.6917 calculate D2E/DX2 analytically ! ! A20 A(3,5,12) 95.6017 calculate D2E/DX2 analytically ! ! A21 A(3,5,13) 120.2022 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 98.0246 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 114.8117 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 97.1901 calculate D2E/DX2 analytically ! ! A25 A(2,10,17) 90.648 calculate D2E/DX2 analytically ! ! A26 A(2,10,19) 107.4026 calculate D2E/DX2 analytically ! ! A27 A(17,10,19) 87.4816 calculate D2E/DX2 analytically ! ! A28 A(12,11,14) 90.6679 calculate D2E/DX2 analytically ! ! A29 A(12,11,19) 107.4018 calculate D2E/DX2 analytically ! ! A30 A(14,11,19) 87.5188 calculate D2E/DX2 analytically ! ! A31 A(2,12,5) 107.7404 calculate D2E/DX2 analytically ! ! A32 A(2,12,11) 109.2158 calculate D2E/DX2 analytically ! ! A33 A(2,12,22) 131.8762 calculate D2E/DX2 analytically ! ! A34 A(5,12,11) 102.6194 calculate D2E/DX2 analytically ! ! A35 A(5,12,22) 87.7717 calculate D2E/DX2 analytically ! ! A36 A(11,12,22) 111.2242 calculate D2E/DX2 analytically ! ! A37 A(5,13,14) 109.9019 calculate D2E/DX2 analytically ! ! A38 A(5,13,15) 107.9345 calculate D2E/DX2 analytically ! ! A39 A(5,13,16) 112.807 calculate D2E/DX2 analytically ! ! A40 A(14,13,15) 105.7654 calculate D2E/DX2 analytically ! ! A41 A(14,13,16) 110.5902 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 109.5647 calculate D2E/DX2 analytically ! ! A43 A(11,14,13) 107.6302 calculate D2E/DX2 analytically ! ! A44 A(11,14,21) 52.9087 calculate D2E/DX2 analytically ! ! A45 A(13,14,21) 122.9896 calculate D2E/DX2 analytically ! ! A46 A(1,16,13) 112.8066 calculate D2E/DX2 analytically ! ! A47 A(1,16,17) 109.9103 calculate D2E/DX2 analytically ! ! A48 A(1,16,18) 107.9258 calculate D2E/DX2 analytically ! ! A49 A(13,16,17) 110.5908 calculate D2E/DX2 analytically ! ! A50 A(13,16,18) 109.5636 calculate D2E/DX2 analytically ! ! A51 A(17,16,18) 105.7664 calculate D2E/DX2 analytically ! ! A52 A(10,17,16) 107.5583 calculate D2E/DX2 analytically ! ! A53 A(10,19,11) 106.6733 calculate D2E/DX2 analytically ! ! A54 A(10,19,20) 108.2082 calculate D2E/DX2 analytically ! ! A55 A(10,19,21) 108.7437 calculate D2E/DX2 analytically ! ! A56 A(11,19,20) 108.2044 calculate D2E/DX2 analytically ! ! A57 A(11,19,21) 108.7353 calculate D2E/DX2 analytically ! ! A58 A(20,19,21) 115.8995 calculate D2E/DX2 analytically ! ! A59 A(14,21,19) 103.8093 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) -173.4739 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -58.2739 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,23) 75.2712 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,10) 64.4003 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,12) 179.6003 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,23) -46.8546 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,10) -52.0216 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,12) 63.1784 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,23) -163.2765 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 66.4882 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,8) -103.5596 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,3) 169.3032 calculate D2E/DX2 analytically ! ! D13 D(7,1,4,8) -0.7446 calculate D2E/DX2 analytically ! ! D14 D(16,1,4,3) -35.3465 calculate D2E/DX2 analytically ! ! D15 D(16,1,4,8) 154.6057 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,13) -67.226 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) 56.6969 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,18) 171.5884 calculate D2E/DX2 analytically ! ! D19 D(4,1,16,13) 33.6994 calculate D2E/DX2 analytically ! ! D20 D(4,1,16,17) 157.6223 calculate D2E/DX2 analytically ! ! D21 D(4,1,16,18) -87.4863 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,13) -169.5745 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,17) -45.6516 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,18) 69.2399 calculate D2E/DX2 analytically ! ! D25 D(1,2,10,17) 24.5164 calculate D2E/DX2 analytically ! ! D26 D(1,2,10,19) 112.0803 calculate D2E/DX2 analytically ! ! D27 D(12,2,10,17) -89.6644 calculate D2E/DX2 analytically ! ! D28 D(12,2,10,19) -2.1005 calculate D2E/DX2 analytically ! ! D29 D(23,2,10,17) 117.1846 calculate D2E/DX2 analytically ! ! D30 D(23,2,10,19) -155.2516 calculate D2E/DX2 analytically ! ! D31 D(1,2,12,5) 0.0119 calculate D2E/DX2 analytically ! ! D32 D(1,2,12,11) -110.746 calculate D2E/DX2 analytically ! ! D33 D(1,2,12,22) 103.4257 calculate D2E/DX2 analytically ! ! D34 D(10,2,12,5) 110.8013 calculate D2E/DX2 analytically ! ! D35 D(10,2,12,11) 0.0433 calculate D2E/DX2 analytically ! ! D36 D(10,2,12,22) -145.785 calculate D2E/DX2 analytically ! ! D37 D(23,2,12,5) -103.6016 calculate D2E/DX2 analytically ! ! D38 D(23,2,12,11) 145.6404 calculate D2E/DX2 analytically ! ! D39 D(23,2,12,22) -0.1879 calculate D2E/DX2 analytically ! ! D40 D(5,3,4,1) 0.0325 calculate D2E/DX2 analytically ! ! D41 D(5,3,4,8) 170.1842 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,1) -170.1333 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,8) 0.0184 calculate D2E/DX2 analytically ! ! D44 D(4,3,5,6) -169.214 calculate D2E/DX2 analytically ! ! D45 D(4,3,5,12) -66.4267 calculate D2E/DX2 analytically ! ! D46 D(4,3,5,13) 35.2626 calculate D2E/DX2 analytically ! ! D47 D(9,3,5,6) 0.8474 calculate D2E/DX2 analytically ! ! D48 D(9,3,5,12) 103.6348 calculate D2E/DX2 analytically ! ! D49 D(9,3,5,13) -154.676 calculate D2E/DX2 analytically ! ! D50 D(3,5,12,2) 58.2497 calculate D2E/DX2 analytically ! ! D51 D(3,5,12,11) 173.4471 calculate D2E/DX2 analytically ! ! D52 D(3,5,12,22) -75.296 calculate D2E/DX2 analytically ! ! D53 D(6,5,12,2) -179.6254 calculate D2E/DX2 analytically ! ! D54 D(6,5,12,11) -64.428 calculate D2E/DX2 analytically ! ! D55 D(6,5,12,22) 46.8289 calculate D2E/DX2 analytically ! ! D56 D(13,5,12,2) -63.2065 calculate D2E/DX2 analytically ! ! D57 D(13,5,12,11) 51.9909 calculate D2E/DX2 analytically ! ! D58 D(13,5,12,22) 163.2478 calculate D2E/DX2 analytically ! ! D59 D(3,5,13,14) -157.4809 calculate D2E/DX2 analytically ! ! D60 D(3,5,13,15) 87.6284 calculate D2E/DX2 analytically ! ! D61 D(3,5,13,16) -33.5649 calculate D2E/DX2 analytically ! ! D62 D(6,5,13,14) 45.6304 calculate D2E/DX2 analytically ! ! D63 D(6,5,13,15) -69.2603 calculate D2E/DX2 analytically ! ! D64 D(6,5,13,16) 169.5464 calculate D2E/DX2 analytically ! ! D65 D(12,5,13,14) -56.6875 calculate D2E/DX2 analytically ! ! D66 D(12,5,13,15) -171.5782 calculate D2E/DX2 analytically ! ! D67 D(12,5,13,16) 67.2285 calculate D2E/DX2 analytically ! ! D68 D(2,10,17,16) 2.3826 calculate D2E/DX2 analytically ! ! D69 D(19,10,17,16) -105.0087 calculate D2E/DX2 analytically ! ! D70 D(2,10,19,11) 3.2815 calculate D2E/DX2 analytically ! ! D71 D(2,10,19,20) 119.5022 calculate D2E/DX2 analytically ! ! D72 D(2,10,19,21) -113.8288 calculate D2E/DX2 analytically ! ! D73 D(17,10,19,11) 93.1713 calculate D2E/DX2 analytically ! ! D74 D(17,10,19,20) -150.608 calculate D2E/DX2 analytically ! ! D75 D(17,10,19,21) -23.939 calculate D2E/DX2 analytically ! ! D76 D(14,11,12,2) 89.6406 calculate D2E/DX2 analytically ! ! D77 D(14,11,12,5) -24.4828 calculate D2E/DX2 analytically ! ! D78 D(14,11,12,22) -117.0163 calculate D2E/DX2 analytically ! ! D79 D(19,11,12,2) 2.0316 calculate D2E/DX2 analytically ! ! D80 D(19,11,12,5) -112.0919 calculate D2E/DX2 analytically ! ! D81 D(19,11,12,22) 155.3746 calculate D2E/DX2 analytically ! ! D82 D(12,11,14,13) -2.4273 calculate D2E/DX2 analytically ! ! D83 D(12,11,14,21) -120.849 calculate D2E/DX2 analytically ! ! D84 D(19,11,14,13) 104.9623 calculate D2E/DX2 analytically ! ! D85 D(19,11,14,21) -13.4595 calculate D2E/DX2 analytically ! ! D86 D(12,11,19,10) -3.2557 calculate D2E/DX2 analytically ! ! D87 D(12,11,19,20) -119.479 calculate D2E/DX2 analytically ! ! D88 D(12,11,19,21) 113.8601 calculate D2E/DX2 analytically ! ! D89 D(14,11,19,10) -93.1782 calculate D2E/DX2 analytically ! ! D90 D(14,11,19,20) 150.5986 calculate D2E/DX2 analytically ! ! D91 D(14,11,19,21) 23.9377 calculate D2E/DX2 analytically ! ! D92 D(5,13,14,11) 41.9674 calculate D2E/DX2 analytically ! ! D93 D(5,13,14,21) 98.7272 calculate D2E/DX2 analytically ! ! D94 D(15,13,14,11) 158.2308 calculate D2E/DX2 analytically ! ! D95 D(15,13,14,21) -145.0094 calculate D2E/DX2 analytically ! ! D96 D(16,13,14,11) -83.2295 calculate D2E/DX2 analytically ! ! D97 D(16,13,14,21) -26.4698 calculate D2E/DX2 analytically ! ! D98 D(5,13,16,1) -0.0772 calculate D2E/DX2 analytically ! ! D99 D(5,13,16,17) -123.6242 calculate D2E/DX2 analytically ! ! D100 D(5,13,16,18) 120.1729 calculate D2E/DX2 analytically ! ! D101 D(14,13,16,1) 123.4585 calculate D2E/DX2 analytically ! ! D102 D(14,13,16,17) -0.0884 calculate D2E/DX2 analytically ! ! D103 D(14,13,16,18) -116.2913 calculate D2E/DX2 analytically ! ! D104 D(15,13,16,1) -120.3395 calculate D2E/DX2 analytically ! ! D105 D(15,13,16,17) 116.1135 calculate D2E/DX2 analytically ! ! D106 D(15,13,16,18) -0.0893 calculate D2E/DX2 analytically ! ! D107 D(11,14,21,19) 18.4744 calculate D2E/DX2 analytically ! ! D108 D(13,14,21,19) -69.3414 calculate D2E/DX2 analytically ! ! D109 D(1,16,17,10) -41.8645 calculate D2E/DX2 analytically ! ! D110 D(13,16,17,10) 83.3384 calculate D2E/DX2 analytically ! ! D111 D(18,16,17,10) -158.1223 calculate D2E/DX2 analytically ! ! D112 D(10,19,21,14) 89.6497 calculate D2E/DX2 analytically ! ! D113 D(11,19,21,14) -26.1373 calculate D2E/DX2 analytically ! ! D114 D(20,19,21,14) -148.238 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951569 0.130779 -0.007955 2 6 0 0.762486 -0.521380 -1.115950 3 6 0 -1.889478 -1.923069 -0.812158 4 6 0 -1.886936 -0.516710 -0.808045 5 6 0 -0.957181 -2.578800 -0.015575 6 1 0 -0.799615 -3.652471 -0.113006 7 1 0 -0.791157 1.204736 -0.098195 8 1 0 -2.484663 0.031644 -1.529124 9 1 0 -2.489019 -2.464911 -1.536710 10 8 0 1.836670 -0.060542 -0.322855 11 8 0 1.833965 -2.390594 -0.330446 12 6 0 0.761451 -1.922246 -1.120832 13 6 0 -0.557161 -1.999140 1.317131 14 1 0 0.435574 -2.391346 1.616583 15 1 0 -1.271644 -2.372208 2.080495 16 6 0 -0.554969 -0.458185 1.321837 17 1 0 0.438374 -0.070646 1.625193 18 1 0 -1.269591 -0.087770 2.086362 19 6 0 2.502400 -1.228079 0.227500 20 1 0 3.542417 -1.228164 -0.125187 21 1 0 2.365465 -1.231547 1.316493 22 1 0 0.495555 -2.635904 -1.877185 23 1 0 0.499842 0.197192 -1.868980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.142650 0.000000 3 C 2.396812 3.014952 0.000000 4 C 1.390790 2.667258 1.406367 0.000000 5 C 2.709596 2.898458 1.390576 2.396803 0.000000 6 H 3.787758 3.640026 2.160427 3.390921 1.089537 7 H 1.089614 2.535568 3.391049 2.160554 3.788078 8 H 2.161981 3.319717 2.165454 1.085323 3.382077 9 H 3.382078 3.811382 1.085366 2.165397 2.161793 10 O 2.812479 1.412531 4.194353 3.782689 3.773811 11 O 3.771011 2.293261 3.783470 4.193405 2.815149 12 C 2.896177 1.400875 2.668839 3.014518 2.146241 13 C 2.539285 3.137695 2.512912 2.912434 1.507358 14 H 3.305209 3.327219 3.394692 3.845404 2.153799 15 H 3.275518 4.216695 2.991803 3.487853 2.129572 16 C 1.507487 2.771730 2.912170 2.512759 2.539184 17 H 2.153993 2.796798 3.845913 3.395097 3.306136 18 H 2.129570 3.817350 3.486259 2.990434 3.274290 19 C 3.719118 2.309022 4.566452 4.565596 3.721859 20 H 4.696422 3.034662 5.519085 5.518182 4.699214 21 H 3.822670 2.998443 4.807691 4.807033 3.824849 22 H 3.639055 2.263171 2.707544 3.363080 2.362053 23 H 2.361021 1.073490 3.364704 2.707757 3.641999 6 7 8 9 10 6 H 0.000000 7 H 4.857237 0.000000 8 H 4.291560 2.508319 0.000000 9 H 2.508251 4.291662 2.496570 0.000000 10 O 4.460492 2.925213 4.487483 5.095686 0.000000 11 O 2.928371 4.457757 5.094567 4.488740 2.330066 12 C 2.538960 3.637910 3.810727 3.321595 2.293208 13 C 2.199450 3.510374 3.992558 3.477561 3.489719 14 H 2.471357 4.168590 4.928909 4.301385 3.340230 15 H 2.583279 4.215696 4.503251 3.817692 4.558674 16 C 3.510284 2.199450 3.477303 3.992342 2.929687 17 H 4.169344 2.471520 4.301665 4.929479 2.397962 18 H 4.214878 2.582975 3.816072 4.501607 3.931147 19 C 4.110586 4.107576 5.435386 5.436584 1.452319 20 H 4.972992 4.969868 6.315366 6.316657 2.076533 21 H 4.233447 4.230966 5.763413 5.764370 2.082868 22 H 2.413131 4.423906 4.014804 3.008794 3.293482 23 H 4.426279 2.411950 3.008352 4.016277 2.060106 11 12 13 14 15 11 O 0.000000 12 C 1.412213 0.000000 13 C 2.930056 2.772780 0.000000 14 H 2.397170 2.796371 1.108611 0.000000 15 H 3.931639 3.818957 1.110131 1.769230 0.000000 16 C 3.488732 3.137366 1.540964 2.192069 2.180063 17 H 3.339814 3.327680 2.192050 2.320718 2.903214 18 H 4.558072 4.216222 2.180048 2.904263 2.284447 19 C 1.452429 2.308846 3.338075 2.748547 4.357296 20 H 2.076579 3.034276 4.413753 3.746896 5.417477 21 H 2.082857 2.998413 3.021744 2.271490 3.887592 22 H 2.060077 1.073349 3.423059 3.502831 4.342322 23 H 3.292963 2.262782 4.011538 4.342098 5.033720 16 17 18 19 20 16 C 0.000000 17 H 1.108576 0.000000 18 H 1.110131 1.769212 0.000000 19 C 3.337337 2.748346 4.357016 0.000000 20 H 4.413084 3.746833 5.417274 1.098191 0.000000 21 H 3.021101 2.270829 3.887744 1.097575 1.861093 22 H 4.009963 4.341713 5.031743 3.230959 3.786106 23 H 3.423954 3.504963 4.342445 3.230613 3.785461 21 22 23 21 H 0.000000 22 H 3.958328 0.000000 23 H 3.958419 2.833111 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 -1.092168 1.354779 0.102730 2 6 0 0.628290 0.702008 -0.994932 3 6 0 -2.024397 -0.700910 -0.703372 4 6 0 -2.022767 0.705455 -0.701423 5 6 0 -1.096025 -1.354812 0.099274 6 1 0 -0.937253 -2.428531 0.004363 7 1 0 -0.931948 2.428698 0.011700 8 1 0 -2.616917 1.252312 -1.426585 9 1 0 -2.619652 -1.244254 -1.430329 10 8 0 1.697859 1.164759 -0.196731 11 8 0 1.696670 -1.165303 -0.200730 12 6 0 0.628167 -0.698864 -0.997651 13 6 0 -0.703614 -0.772838 1.433234 14 1 0 0.287728 -1.163944 1.738678 15 1 0 -1.421996 -1.145184 2.193284 16 6 0 -0.702422 0.768125 1.435566 17 1 0 0.289013 1.156768 1.743710 18 1 0 -1.421419 1.139262 2.195626 19 6 0 2.361330 -0.001500 0.359036 20 1 0 3.403246 -0.001463 0.012002 21 1 0 2.218486 -0.003373 1.447274 22 1 0 0.366834 -1.413860 -1.754331 23 1 0 0.369284 1.419248 -1.750488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000819 1.0978263 1.0231906 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.063899078342 2.560161956937 0.194131746484 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.187295358584 1.326603673326 -1.880149331215 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.825555770496 -1.324527597875 -1.329180552533 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.822476408180 1.333117361351 -1.325496701089 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.071187569362 -2.560222817979 0.187601291657 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 -1.771150797453 -4.589258401970 0.008244713635 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 22 - 22 -1.761126952510 4.589573799345 0.022109101009 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -4.945255951561 2.366525888118 -2.695854394392 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -4.950424827256 -2.351299298887 -2.702930861697 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O10 Shell 10 SP 6 bf 25 - 28 3.208489415999 2.201076137338 -0.371767307784 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 3.206241505957 -2.202103444723 -0.379324372217 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 1.187064313924 -1.320661144847 -1.885286288396 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 -1.329637270486 -1.460451558055 2.708419212910 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 41 - 41 0.543727211117 -2.199536026359 3.285625348887 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 42 - 42 -2.687182792702 -2.164084423099 4.144706022180 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 -1.327385771978 1.451545061894 2.712827064732 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 47 - 47 0.546155485756 2.185975141253 3.295134640618 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 48 - 48 -2.686092985307 2.152892661789 4.149131724527 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 4.462266856610 -0.002834094331 0.678480569295 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 6.431203602645 -0.002763933350 0.022680745995 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 4.192330250125 -0.006373645448 2.734952349233 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 0.693215905637 -2.671807475061 -3.315204207998 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 0.697846514213 2.681989130228 -3.307943813066 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3664206200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\EXO\exodioxole TS pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543293715231E-02 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.35D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.70D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.33D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.38D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.55D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.27D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.12D-06 Max=9.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=2.26D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=7.96D-08 Max=1.62D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.84D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.51D-09 Max=2.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08388 -1.06196 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94381 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62451 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39271 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01158 0.01460 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15321 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08388 -1.06196 -0.97186 -0.94749 1 1 C 1S 0.07577 0.34957 0.04526 -0.01328 0.03891 2 1PX 0.01828 -0.03901 0.01528 -0.02015 -0.12711 3 1PY -0.02595 -0.10875 0.00263 0.00191 -0.03197 4 1PZ 0.00107 0.00638 -0.00277 -0.13300 -0.13709 5 2 C 1S 0.29172 0.07937 0.15753 0.36414 -0.22134 6 1PX 0.13038 -0.09770 0.11572 -0.00276 -0.01661 7 1PY -0.07034 -0.01740 0.11075 -0.07809 0.04109 8 1PZ 0.10456 -0.00679 0.08485 -0.04929 0.00423 9 3 C 1S 0.05035 0.35471 -0.01545 0.14045 0.38725 10 1PX 0.02395 0.08933 -0.00898 0.01427 -0.01076 11 1PY 0.00882 0.06350 0.01125 0.03224 0.09325 12 1PZ 0.01354 0.07429 -0.00407 -0.03799 -0.02226 13 4 C 1S 0.05037 0.35474 0.01459 0.14120 0.38209 14 1PX 0.02396 0.08926 0.00885 0.01452 -0.01267 15 1PY -0.00889 -0.06388 0.01140 -0.03163 -0.09682 16 1PZ 0.01352 0.07411 0.00394 -0.03788 -0.02388 17 5 C 1S 0.07560 0.34933 -0.04590 -0.01496 0.04860 18 1PX 0.01824 -0.03872 -0.01506 -0.02029 -0.12773 19 1PY 0.02590 0.10888 0.00237 -0.00144 0.03230 20 1PZ 0.00116 0.00666 0.00275 -0.13289 -0.13718 21 6 H 1S 0.02716 0.11180 -0.02579 -0.00028 0.00176 22 7 H 1S 0.02723 0.11194 0.02564 0.00051 -0.00288 23 8 H 1S 0.01265 0.10626 0.00620 0.06587 0.16335 24 9 H 1S 0.01264 0.10624 -0.00647 0.06554 0.16573 25 10 O 1S 0.47098 -0.14621 0.62456 -0.04715 0.05292 26 1PX -0.05747 -0.03536 -0.05464 -0.16524 0.14918 27 1PY -0.21066 0.05200 -0.08872 0.04818 -0.05421 28 1PZ -0.03251 -0.00504 -0.03472 -0.15663 0.10301 29 11 O 1S 0.47164 -0.14759 -0.62392 -0.04701 0.05108 30 1PX -0.05735 -0.03521 0.05470 -0.16514 0.14812 31 1PY 0.21093 -0.05213 -0.08843 -0.04741 0.05324 32 1PZ -0.03193 -0.00508 0.03459 -0.15678 0.10274 33 12 C 1S 0.29190 0.07877 -0.15741 0.36387 -0.21968 34 1PX 0.13057 -0.09784 -0.11538 -0.00265 -0.01756 35 1PY 0.06977 0.01786 0.11133 0.07847 -0.04228 36 1PZ 0.10502 -0.00702 -0.08450 -0.04893 0.00409 37 13 C 1S 0.08107 0.32365 -0.02535 -0.30819 -0.28133 38 1PX 0.01142 -0.03522 -0.00475 -0.00652 -0.03127 39 1PY 0.01312 0.05017 0.01495 -0.05596 -0.05146 40 1PZ -0.02363 -0.07921 0.01057 -0.03805 -0.04156 41 14 H 1S 0.04719 0.11255 -0.02062 -0.14389 -0.13322 42 15 H 1S 0.02515 0.12579 -0.00911 -0.14083 -0.12303 43 16 C 1S 0.08112 0.32378 0.02468 -0.30745 -0.28610 44 1PX 0.01142 -0.03525 0.00489 -0.00651 -0.03060 45 1PY -0.01304 -0.04980 0.01510 0.05653 0.04880 46 1PZ -0.02370 -0.07943 -0.01038 -0.03819 -0.03974 47 17 H 1S 0.04719 0.11260 0.02041 -0.14359 -0.13539 48 18 H 1S 0.02516 0.12588 0.00884 -0.14048 -0.12523 49 19 C 1S 0.33186 -0.11908 0.00050 -0.34966 0.29609 50 1PX -0.15156 0.02325 0.00000 -0.02437 0.03452 51 1PY 0.00018 0.00017 0.25059 0.00003 0.00065 52 1PZ -0.11791 0.04122 0.00032 -0.04429 0.00185 53 20 H 1S 0.10120 -0.04738 0.00018 -0.15744 0.14575 54 21 H 1S 0.10829 -0.02762 0.00017 -0.18252 0.11998 55 22 H 1S 0.07242 0.05038 -0.06545 0.16169 -0.08263 56 23 H 1S 0.07241 0.05056 0.06543 0.16196 -0.08411 6 7 8 9 10 O O O O O Eigenvalues -- -0.94381 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.45435 -0.02377 0.05693 0.06478 0.36571 2 1PX -0.03511 0.04078 -0.02513 -0.17622 0.02615 3 1PY 0.01861 -0.00090 -0.00367 -0.00826 0.13714 4 1PZ 0.00089 -0.01787 0.11107 -0.23799 -0.01574 5 2 C 1S 0.07969 0.26148 -0.33678 -0.09350 -0.04254 6 1PX -0.05095 -0.11499 -0.02736 -0.02458 -0.06305 7 1PY 0.05958 -0.21511 -0.22919 -0.06324 0.08102 8 1PZ 0.00146 -0.11268 0.03572 -0.00915 0.03048 9 3 C 1S -0.23401 -0.07755 0.00998 -0.29711 -0.19356 10 1PX -0.07869 0.02540 0.00845 -0.01652 0.17486 11 1PY 0.17052 -0.01747 -0.00516 0.19953 -0.22377 12 1PZ -0.06387 -0.01095 -0.02754 0.01139 0.15006 13 4 C 1S 0.24136 -0.07772 -0.00934 0.29776 -0.19314 14 1PX 0.07883 0.02542 -0.00894 0.01668 0.17539 15 1PY 0.16831 0.01731 -0.00596 0.19892 0.22320 16 1PZ 0.06391 -0.01100 0.02722 -0.01120 0.15068 17 5 C 1S -0.45348 -0.02332 -0.05821 -0.06547 0.36550 18 1PX 0.03250 0.04067 0.02470 0.17615 0.02633 19 1PY 0.01908 0.00071 -0.00278 -0.00902 -0.13717 20 1PZ -0.00325 -0.01757 -0.11085 0.23805 -0.01611 21 6 H 1S -0.21777 -0.00828 -0.01327 -0.01942 0.25249 22 7 H 1S 0.21777 -0.00858 0.01231 0.01890 0.25250 23 8 H 1S 0.11064 -0.03515 -0.01356 0.19265 -0.13841 24 9 H 1S 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0.24407 17 5 C 1S -0.09409 0.18359 0.18593 0.09385 0.00751 18 1PX 0.07704 -0.02580 0.05276 -0.08305 -0.07741 19 1PY 0.05292 -0.20310 -0.20983 0.04580 0.32566 20 1PZ 0.00146 -0.03805 0.03961 -0.08526 0.03472 21 6 H 1S 0.10387 -0.29956 -0.29399 -0.01177 0.25955 22 7 H 1S -0.10200 -0.30230 0.29130 0.01134 -0.25876 23 8 H 1S 0.06368 0.32842 0.35530 0.14216 0.27288 24 9 H 1S -0.06334 0.33173 -0.35313 -0.14272 -0.27693 25 10 O 1S 0.00009 0.00124 0.00094 0.00096 -0.00027 26 1PX -0.00267 -0.00204 0.00144 0.00702 -0.00111 27 1PY 0.00376 0.00073 -0.00271 -0.00712 0.00344 28 1PZ 0.00372 -0.00977 0.00159 -0.01186 0.00191 29 11 O 1S -0.00009 0.00126 -0.00093 -0.00094 0.00032 30 1PX 0.00275 -0.00200 -0.00144 -0.00702 0.00116 31 1PY 0.00383 -0.00062 -0.00268 -0.00713 0.00356 32 1PZ -0.00367 -0.00980 -0.00172 0.01175 -0.00218 33 12 C 1S -0.00276 -0.01427 -0.00697 0.00471 -0.00414 34 1PX 0.00096 0.00279 0.01420 0.01210 -0.00108 35 1PY 0.00062 0.01257 0.02189 0.00370 -0.01150 36 1PZ -0.00165 0.00162 0.00441 0.00305 -0.00910 37 13 C 1S 0.06998 -0.17820 -0.08097 0.34583 -0.20567 38 1PX -0.43271 -0.02865 -0.05032 0.12556 0.04705 39 1PY -0.01637 0.11662 0.09762 -0.06346 -0.05238 40 1PZ 0.14272 -0.10107 0.01031 0.21270 -0.00691 41 14 H 1S 0.28220 0.19459 0.12049 -0.37872 0.08103 42 15 H 1S -0.40599 0.17533 0.04370 -0.27778 0.14085 43 16 C 1S -0.07014 -0.17833 0.07847 -0.34774 0.20021 44 1PX 0.43307 -0.02825 0.04996 -0.12586 -0.04819 45 1PY -0.01654 -0.11704 0.09598 -0.06375 -0.05550 46 1PZ -0.14249 -0.10105 -0.01101 -0.21363 0.00523 47 17 H 1S -0.28219 0.19450 -0.11785 0.38070 -0.07588 48 18 H 1S 0.40639 0.17565 -0.04156 0.27918 -0.13679 49 19 C 1S -0.00004 0.02495 0.00013 0.00012 0.00023 50 1PX 0.00003 0.00725 0.00005 0.00004 0.00011 51 1PY 0.00717 -0.00001 -0.00113 -0.01216 0.00395 52 1PZ 0.00001 0.02459 0.00016 0.00013 0.00032 53 20 H 1S 0.00000 -0.01281 -0.00007 -0.00006 -0.00012 54 21 H 1S 0.00003 -0.05198 -0.00031 -0.00030 -0.00060 55 22 H 1S -0.00204 0.01969 0.02904 0.00351 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48 49 50 46 1PZ 1.03236 47 17 H 1S 0.00000 0.85746 48 18 H 1S 0.00000 0.00000 0.86220 49 19 C 1S 0.00000 0.00000 0.00000 1.12623 50 1PX 0.00000 0.00000 0.00000 0.00000 0.96798 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.68993 52 1PZ 0.00000 1.00717 53 20 H 1S 0.00000 0.00000 0.87185 54 21 H 1S 0.00000 0.00000 0.00000 0.87621 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.82321 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.82331 Gross orbital populations: 1 1 1 C 1S 1.12206 2 1PX 0.94897 3 1PY 1.04515 4 1PZ 0.96424 5 2 C 1S 1.13194 6 1PX 0.90464 7 1PY 0.97712 8 1PZ 0.97929 9 3 C 1S 1.10312 10 1PX 1.02330 11 1PY 1.00395 12 1PZ 1.07060 13 4 C 1S 1.10316 14 1PX 1.02342 15 1PY 1.00425 16 1PZ 1.07091 17 5 C 1S 1.12204 18 1PX 0.94940 19 1PY 1.04520 20 1PZ 0.96456 21 6 H 1S 0.87016 22 7 H 1S 0.87019 23 8 H 1S 0.85784 24 9 H 1S 0.85790 25 10 O 1S 1.85709 26 1PX 1.48808 27 1PY 1.39645 28 1PZ 1.68440 29 11 O 1S 1.85704 30 1PX 1.48812 31 1PY 1.39690 32 1PZ 1.68360 33 12 C 1S 1.13189 34 1PX 0.90490 35 1PY 0.97675 36 1PZ 0.97965 37 13 C 1S 1.08576 38 1PX 1.14038 39 1PY 0.99980 40 1PZ 1.03224 41 14 H 1S 0.85744 42 15 H 1S 0.86221 43 16 C 1S 1.08579 44 1PX 1.14051 45 1PY 0.99965 46 1PZ 1.03236 47 17 H 1S 0.85746 48 18 H 1S 0.86220 49 19 C 1S 1.12623 50 1PX 0.96798 51 1PY 0.68993 52 1PZ 1.00717 53 20 H 1S 0.87185 54 21 H 1S 0.87621 55 22 H 1S 0.82321 56 23 H 1S 0.82331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.992992 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.200977 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201741 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.081190 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870165 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870191 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857842 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857896 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.426019 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.425660 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993190 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258182 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857441 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862211 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258325 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857462 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862198 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791312 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871854 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876209 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.823210 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.823313 Mulliken charges: 1 1 C -0.080420 2 C 0.007008 3 C -0.200977 4 C -0.201741 5 C -0.081190 6 H 0.129835 7 H 0.129809 8 H 0.142158 9 H 0.142104 10 O -0.426019 11 O -0.425660 12 C 0.006810 13 C -0.258182 14 H 0.142559 15 H 0.137789 16 C -0.258325 17 H 0.142538 18 H 0.137802 19 C 0.208688 20 H 0.128146 21 H 0.123791 22 H 0.176790 23 H 0.176687 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049389 2 C 0.183695 3 C -0.058873 4 C -0.059583 5 C 0.048645 10 O -0.426019 11 O -0.425660 12 C 0.183600 13 C 0.022166 16 C 0.022014 19 C 0.460625 APT charges: 1 1 C -0.040013 2 C 0.172798 3 C -0.238741 4 C -0.240747 5 C -0.041163 6 H 0.120226 7 H 0.120472 8 H 0.169060 9 H 0.168880 10 O -0.611204 11 O -0.612635 12 C 0.174932 13 C -0.258900 14 H 0.127594 15 H 0.131519 16 C -0.258902 17 H 0.127628 18 H 0.131476 19 C 0.403176 20 H 0.102904 21 H 0.065667 22 H 0.142788 23 H 0.143087 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.080459 2 C 0.315884 3 C -0.069861 4 C -0.071687 5 C 0.079063 10 O -0.611204 11 O -0.612635 12 C 0.317720 13 C 0.000213 16 C 0.000201 19 C 0.571747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0684 Y= -0.0019 Z= 0.2342 Tot= 0.2440 N-N= 3.833664206200D+02 E-N=-6.904667746834D+02 KE=-3.754908392957D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169900 -1.024696 2 O -1.083882 -1.115489 3 O -1.061957 -0.869021 4 O -0.971856 -0.974408 5 O -0.947490 -0.964126 6 O -0.943811 -0.982703 7 O -0.870945 -0.804203 8 O -0.805744 -0.745569 9 O -0.783575 -0.807174 10 O -0.764676 -0.793701 11 O -0.657744 -0.622423 12 O -0.646376 -0.619398 13 O -0.624514 -0.617276 14 O -0.599631 -0.643693 15 O -0.572012 -0.472077 16 O -0.570928 -0.540394 17 O -0.557997 -0.580326 18 O -0.524316 -0.499595 19 O -0.503392 -0.527365 20 O -0.500864 -0.465171 21 O -0.492310 -0.516468 22 O -0.489802 -0.350433 23 O -0.474263 -0.404837 24 O -0.463243 -0.468009 25 O -0.433052 -0.424615 26 O -0.424101 -0.433291 27 O -0.422739 -0.444414 28 O -0.392712 -0.386258 29 O -0.308201 -0.376248 30 O -0.301892 -0.301162 31 V 0.011584 -0.282849 32 V 0.014596 -0.299680 33 V 0.058979 -0.187663 34 V 0.079001 -0.152303 35 V 0.086246 -0.259061 36 V 0.109594 -0.133740 37 V 0.150534 -0.219136 38 V 0.153206 -0.229130 39 V 0.158993 -0.146523 40 V 0.166125 -0.166889 41 V 0.177832 -0.273431 42 V 0.179300 -0.222142 43 V 0.184518 -0.186226 44 V 0.185226 -0.246043 45 V 0.194130 -0.229543 46 V 0.202629 -0.265679 47 V 0.207600 -0.260451 48 V 0.208744 -0.242839 49 V 0.213921 -0.269464 50 V 0.217964 -0.266528 51 V 0.223411 -0.252214 52 V 0.230725 -0.264169 53 V 0.234485 -0.249922 54 V 0.237112 -0.260380 55 V 0.239254 -0.215232 56 V 0.239904 -0.249486 Total kinetic energy from orbitals=-3.754908392957D+01 Exact polarizability: 101.014 -0.044 86.913 7.298 0.013 62.028 Approx polarizability: 81.527 -0.054 83.839 10.160 0.032 46.266 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 --- -959.5586 -2.0540 -1.6011 -0.5579 0.0113 1.2820 Low frequencies --- 3.5956 90.7709 111.8380 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9798074 7.8738174 13.0143859 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 -- -959.5586 90.7709 111.8380 Red. masses -- 6.6447 4.4320 5.2251 Frc consts -- 3.6047 0.0215 0.0385 IR Inten -- 15.8356 0.2243 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.07 -0.12 -0.20 0.07 -0.01 0.23 -0.09 -0.19 2 6 -0.26 0.14 0.19 0.05 0.04 0.05 -0.05 0.11 0.10 3 6 -0.04 0.11 -0.05 0.08 -0.07 0.02 -0.09 -0.06 0.09 4 6 -0.04 -0.11 -0.05 -0.08 -0.07 -0.02 0.09 -0.06 -0.09 5 6 0.31 0.07 -0.12 0.20 0.07 0.01 -0.23 -0.09 0.19 6 1 0.01 0.02 -0.02 0.29 0.07 0.07 -0.23 -0.09 0.21 7 1 0.01 -0.02 -0.02 -0.29 0.07 -0.07 0.23 -0.09 -0.21 8 1 -0.15 0.05 0.16 -0.13 -0.17 -0.05 0.15 -0.07 -0.14 9 1 -0.15 -0.05 0.16 0.13 -0.17 0.05 -0.15 -0.07 0.14 10 8 0.00 -0.01 -0.01 0.00 -0.09 0.17 -0.03 0.03 0.18 11 8 0.00 0.01 -0.01 -0.01 -0.09 -0.17 0.03 0.03 -0.18 12 6 -0.26 -0.14 0.19 -0.05 0.04 -0.06 0.05 0.11 -0.10 13 6 -0.01 0.00 0.02 0.08 0.15 0.02 0.00 0.01 0.06 14 1 -0.01 0.01 0.07 0.10 0.26 0.09 0.06 0.03 -0.09 15 1 -0.04 -0.02 -0.04 0.07 0.10 -0.01 0.15 0.07 0.23 16 6 -0.01 0.00 0.02 -0.08 0.15 -0.02 0.00 0.01 -0.06 17 1 -0.01 -0.01 0.07 -0.10 0.26 -0.08 -0.06 0.03 0.09 18 1 -0.04 0.02 -0.04 -0.07 0.10 0.02 -0.15 0.07 -0.23 19 6 -0.02 0.00 -0.01 0.00 -0.18 0.00 0.00 -0.02 0.00 20 1 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.00 0.05 0.00 21 1 -0.01 0.00 -0.01 0.00 -0.32 0.00 0.00 -0.21 0.00 22 1 0.30 0.13 -0.28 -0.03 0.16 -0.18 -0.21 0.12 0.01 23 1 0.30 -0.13 -0.28 0.03 0.16 0.18 0.21 0.12 -0.01 4 5 6 A A A Frequencies -- 166.5097 207.8784 214.5443 Red. masses -- 2.4613 4.3847 1.9844 Frc consts -- 0.0402 0.1116 0.0538 IR Inten -- 8.9429 9.8766 0.0542 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.01 0.00 0.08 0.01 0.03 0.01 2 6 0.00 0.00 -0.07 -0.02 0.00 0.04 -0.02 -0.08 -0.01 3 6 0.01 0.00 0.04 0.08 0.00 -0.03 -0.03 0.06 0.02 4 6 0.01 0.00 0.04 0.07 0.00 -0.03 0.03 0.06 -0.02 5 6 0.04 0.00 0.00 -0.01 0.00 0.08 -0.01 0.03 -0.01 6 1 0.05 0.00 -0.01 0.01 0.00 0.10 -0.10 0.02 -0.01 7 1 0.05 0.00 -0.01 0.01 -0.01 0.10 0.10 0.02 0.01 8 1 -0.02 0.00 0.06 0.17 0.00 -0.11 0.08 0.07 -0.06 9 1 -0.02 0.00 0.06 0.17 0.00 -0.11 -0.08 0.07 0.06 10 8 -0.01 0.00 -0.07 0.15 -0.01 -0.19 -0.06 -0.02 0.00 11 8 -0.01 0.00 -0.07 0.15 0.01 -0.19 0.06 -0.02 0.00 12 6 0.00 0.00 -0.07 -0.02 0.00 0.04 0.02 -0.08 0.01 13 6 0.08 0.00 -0.01 -0.20 0.00 0.13 0.15 0.01 -0.05 14 1 0.07 -0.02 -0.02 -0.25 0.01 0.27 0.29 0.17 -0.29 15 1 0.08 0.01 0.00 -0.32 0.00 0.03 0.41 -0.19 0.09 16 6 0.08 0.00 -0.01 -0.20 0.00 0.13 -0.15 0.01 0.05 17 1 0.07 0.02 -0.01 -0.24 -0.01 0.27 -0.30 0.17 0.30 18 1 0.08 -0.01 0.00 -0.31 0.00 0.03 -0.41 -0.19 -0.09 19 6 -0.22 0.00 0.20 0.01 0.00 -0.01 0.00 0.01 0.00 20 1 -0.09 0.00 0.61 0.09 0.00 0.25 0.00 0.06 0.00 21 1 -0.65 0.00 0.15 -0.27 0.00 -0.05 0.00 0.01 0.00 22 1 0.00 0.00 -0.07 -0.09 0.01 0.05 0.04 -0.11 0.03 23 1 0.01 0.00 -0.07 -0.09 -0.01 0.05 -0.04 -0.11 -0.03 7 8 9 A A A Frequencies -- 226.8394 258.4478 357.8355 Red. masses -- 4.7421 4.7865 2.7922 Frc consts -- 0.1438 0.1884 0.2107 IR Inten -- 0.4106 0.8417 1.8014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.09 0.01 0.09 0.11 -0.02 -0.05 2 6 0.07 0.16 0.01 -0.05 0.00 -0.12 0.11 0.00 -0.13 3 6 -0.01 -0.07 0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 4 6 0.01 -0.07 -0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 5 6 0.01 -0.04 0.02 0.09 -0.01 0.09 0.11 0.02 -0.05 6 1 0.04 -0.04 0.00 0.11 -0.01 0.12 0.26 0.05 -0.14 7 1 -0.04 -0.04 0.00 0.11 0.01 0.12 0.26 -0.05 -0.14 8 1 0.04 -0.09 -0.07 0.40 -0.01 -0.21 -0.18 0.00 0.23 9 1 -0.04 -0.09 0.07 0.40 0.01 -0.21 -0.18 0.00 0.23 10 8 0.25 0.02 -0.13 -0.19 0.01 0.04 -0.02 0.01 0.03 11 8 -0.25 0.02 0.13 -0.19 -0.01 0.04 -0.02 -0.01 0.03 12 6 -0.07 0.16 -0.01 -0.05 0.00 -0.12 0.11 0.01 -0.13 13 6 0.11 -0.04 -0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 14 1 0.22 0.09 -0.18 -0.02 0.01 0.17 -0.19 0.00 0.24 15 1 0.30 -0.18 0.09 -0.05 0.00 0.06 -0.30 0.01 -0.15 16 6 -0.12 -0.04 0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 17 1 -0.22 0.09 0.19 -0.02 -0.01 0.17 -0.19 0.00 0.24 18 1 -0.31 -0.18 -0.09 -0.06 0.00 0.06 -0.30 -0.01 -0.15 19 6 0.00 -0.06 0.00 -0.10 0.00 -0.09 0.01 0.00 -0.02 20 1 0.00 -0.31 0.00 -0.16 0.00 -0.28 -0.01 0.00 -0.09 21 1 0.00 0.08 0.00 0.09 0.00 -0.07 0.08 0.00 -0.01 22 1 -0.11 0.22 -0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 23 1 0.11 0.22 0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 10 11 12 A A A Frequencies -- 452.5623 517.8538 558.1757 Red. masses -- 2.6293 4.4151 4.9155 Frc consts -- 0.3173 0.6976 0.9023 IR Inten -- 1.7736 0.6698 0.0535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.04 -0.04 0.03 -0.13 0.08 -0.04 0.05 2 6 0.10 0.01 -0.08 0.12 0.01 -0.13 0.23 0.00 -0.21 3 6 -0.14 0.00 0.15 0.16 0.13 0.04 -0.03 -0.11 -0.15 4 6 0.14 0.00 -0.15 -0.16 0.13 -0.04 0.03 -0.11 0.16 5 6 0.08 0.02 -0.04 0.04 0.03 0.13 -0.08 -0.05 -0.05 6 1 0.03 0.01 -0.07 -0.09 0.01 0.01 -0.11 -0.07 0.11 7 1 -0.03 0.01 0.07 0.09 0.01 -0.01 0.11 -0.06 -0.11 8 1 0.42 -0.06 -0.43 -0.37 0.06 0.10 -0.07 0.00 0.30 9 1 -0.42 -0.06 0.43 0.37 0.06 -0.10 0.07 0.00 -0.30 10 8 -0.02 0.02 0.03 -0.01 0.01 0.04 -0.02 0.04 0.08 11 8 0.02 0.02 -0.03 0.01 0.01 -0.04 0.02 0.04 -0.08 12 6 -0.10 0.01 0.08 -0.12 0.01 0.13 -0.23 0.00 0.22 13 6 0.00 -0.05 0.01 0.04 -0.17 0.17 -0.02 0.09 -0.10 14 1 -0.06 -0.08 0.13 0.06 -0.13 0.17 0.04 0.10 -0.24 15 1 -0.12 -0.05 -0.10 0.10 -0.14 0.23 0.09 0.05 -0.02 16 6 0.00 -0.05 -0.01 -0.05 -0.17 -0.17 0.02 0.09 0.09 17 1 0.06 -0.08 -0.12 -0.06 -0.12 -0.17 -0.04 0.10 0.24 18 1 0.12 -0.05 0.10 -0.11 -0.14 -0.23 -0.10 0.05 0.01 19 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 21 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 1 -0.04 0.02 0.03 -0.16 -0.03 0.17 -0.25 -0.05 0.24 23 1 0.04 0.03 -0.03 0.16 -0.03 -0.16 0.25 -0.05 -0.24 13 14 15 A A A Frequencies -- 571.8500 696.3169 770.5239 Red. masses -- 5.9356 6.8907 5.6618 Frc consts -- 1.1436 1.9685 1.9805 IR Inten -- 1.9400 0.6820 4.7914 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.35 -0.03 0.00 -0.02 -0.01 0.04 0.07 -0.02 2 6 -0.07 0.00 0.09 0.14 0.02 0.14 -0.12 0.25 -0.17 3 6 0.15 -0.02 0.16 -0.01 0.00 -0.01 -0.06 -0.04 -0.03 4 6 0.15 0.03 0.16 -0.01 0.00 -0.01 0.06 -0.05 0.03 5 6 0.03 -0.34 -0.03 0.00 0.02 -0.01 -0.04 0.06 0.02 6 1 -0.02 -0.33 -0.04 0.05 0.03 -0.04 0.31 0.13 -0.18 7 1 -0.02 0.34 -0.04 0.05 -0.03 -0.04 -0.31 0.13 0.18 8 1 0.00 -0.19 0.10 -0.01 0.01 0.00 0.00 -0.03 0.08 9 1 0.00 0.19 0.11 -0.01 -0.01 0.00 0.00 -0.03 -0.08 10 8 -0.01 0.00 -0.01 0.01 0.37 0.00 -0.16 -0.15 -0.10 11 8 -0.01 -0.01 -0.01 0.00 -0.37 0.00 0.16 -0.15 0.10 12 6 -0.07 0.00 0.09 0.14 -0.02 0.14 0.12 0.25 0.17 13 6 -0.05 -0.04 -0.19 0.02 0.00 -0.01 -0.02 -0.02 0.03 14 1 -0.09 0.04 0.02 -0.02 -0.05 0.04 0.03 -0.03 -0.09 15 1 -0.17 0.12 -0.21 -0.03 0.03 -0.03 0.10 -0.05 0.12 16 6 -0.05 0.03 -0.19 0.02 0.00 -0.01 0.01 -0.02 -0.03 17 1 -0.09 -0.05 0.02 -0.02 0.05 0.04 -0.02 -0.04 0.06 18 1 -0.16 -0.12 -0.20 -0.03 -0.03 -0.03 -0.08 -0.03 -0.10 19 6 -0.01 0.00 -0.01 -0.22 0.00 -0.18 0.00 -0.17 0.00 20 1 -0.02 0.00 -0.01 -0.24 0.00 -0.19 0.00 0.13 0.00 21 1 -0.02 0.00 -0.01 -0.36 0.00 -0.21 0.00 0.09 0.00 22 1 -0.11 0.03 0.08 -0.17 0.31 -0.08 0.15 0.27 0.14 23 1 -0.12 -0.02 0.08 -0.17 -0.31 -0.08 -0.14 0.26 -0.16 16 17 18 A A A Frequencies -- 772.0593 792.4754 829.4505 Red. masses -- 1.2641 1.1544 2.3435 Frc consts -- 0.4440 0.4271 0.9500 IR Inten -- 8.7073 63.9146 11.0785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 2 6 0.02 0.02 -0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 3 6 0.01 0.01 0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 4 6 0.01 -0.01 0.00 -0.03 0.01 0.05 0.10 -0.07 0.06 5 6 0.00 -0.04 0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 6 1 -0.07 -0.05 0.04 0.40 0.09 -0.24 0.29 0.17 -0.13 7 1 -0.06 0.05 0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 8 1 -0.08 -0.01 0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 9 1 -0.07 0.01 0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 10 8 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.02 0.01 11 8 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 12 6 0.02 -0.02 -0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 13 6 -0.09 0.00 0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 14 1 0.15 0.24 -0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 15 1 0.30 -0.25 0.22 0.11 -0.09 0.06 0.16 -0.05 0.24 16 6 -0.09 0.00 0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 17 1 0.15 -0.24 -0.31 0.06 -0.09 -0.12 -0.04 -0.04 0.09 18 1 0.30 0.25 0.23 0.11 0.09 0.06 -0.16 -0.05 -0.25 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 20 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.05 0.00 21 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 1 0.22 0.08 -0.20 -0.11 -0.01 0.08 0.25 0.10 -0.33 23 1 0.22 -0.09 -0.19 -0.10 0.01 0.08 -0.24 0.10 0.32 19 20 21 A A A Frequencies -- 858.8147 860.6996 933.3364 Red. masses -- 1.3167 1.1793 1.7241 Frc consts -- 0.5722 0.5147 0.8849 IR Inten -- 20.3365 19.6005 3.0811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.03 0.04 0.02 0.01 -0.08 0.00 2 6 0.06 0.01 -0.02 -0.01 0.02 -0.01 0.02 -0.02 -0.01 3 6 0.02 0.03 0.02 -0.05 0.00 0.03 -0.01 0.04 0.12 4 6 -0.04 0.03 -0.01 -0.04 -0.02 0.04 0.01 0.04 -0.13 5 6 -0.02 -0.07 0.01 -0.03 -0.01 0.01 -0.01 -0.08 0.01 6 1 -0.23 -0.11 0.09 -0.12 -0.03 0.01 0.44 0.02 -0.30 7 1 0.16 -0.09 -0.08 -0.19 0.06 0.04 -0.43 0.02 0.29 8 1 0.07 0.03 -0.11 0.27 -0.06 -0.26 -0.31 0.08 0.19 9 1 0.04 0.05 -0.01 0.27 0.05 -0.28 0.30 0.08 -0.18 10 8 -0.03 -0.01 -0.02 0.02 0.00 0.01 0.00 -0.01 0.00 11 8 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 12 6 -0.06 0.00 0.01 0.01 -0.03 -0.02 -0.02 -0.02 0.01 13 6 0.00 0.02 -0.01 0.03 -0.02 0.00 -0.06 0.03 -0.04 14 1 -0.01 0.01 0.01 -0.05 -0.12 0.09 0.01 0.05 -0.20 15 1 -0.02 0.09 0.00 -0.08 0.12 -0.02 0.07 0.05 0.07 16 6 0.01 0.02 0.01 0.03 0.01 0.00 0.06 0.03 0.05 17 1 -0.01 0.06 0.02 -0.05 0.11 0.08 -0.01 0.06 0.20 18 1 -0.01 0.03 -0.01 -0.08 -0.14 -0.01 -0.07 0.04 -0.07 19 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 20 1 0.00 0.08 0.00 0.01 -0.02 0.00 0.00 0.03 0.00 21 1 0.00 0.04 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 22 1 0.49 0.30 -0.47 0.27 0.11 -0.24 -0.05 0.02 -0.01 23 1 -0.33 0.23 0.33 0.43 -0.21 -0.39 0.06 0.01 0.01 22 23 24 A A A Frequencies -- 945.8613 957.8888 978.2231 Red. masses -- 1.4045 1.4636 2.1227 Frc consts -- 0.7403 0.7912 1.1968 IR Inten -- 0.1671 1.4258 45.9943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.01 0.01 -0.04 0.00 0.00 -0.01 0.00 2 6 -0.01 -0.01 0.02 0.00 -0.01 -0.01 -0.03 -0.01 -0.03 3 6 0.02 -0.01 -0.06 0.10 0.03 -0.07 -0.01 0.00 0.01 4 6 0.02 0.01 -0.06 -0.10 0.03 0.07 0.01 0.00 -0.01 5 6 -0.06 -0.05 0.01 -0.01 -0.04 0.00 0.00 -0.01 0.00 6 1 0.40 0.05 -0.32 0.26 0.02 -0.13 0.05 0.00 -0.05 7 1 0.41 -0.05 -0.32 -0.26 0.02 0.14 -0.05 0.00 0.05 8 1 -0.24 0.01 0.15 0.40 -0.01 -0.38 -0.03 0.02 0.04 9 1 -0.25 -0.01 0.16 -0.40 -0.01 0.38 0.03 0.02 -0.04 10 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.13 0.01 11 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.13 -0.01 12 6 -0.01 0.01 0.02 0.00 -0.01 0.01 0.03 -0.01 0.03 13 6 0.03 -0.05 0.05 -0.06 0.01 0.02 0.00 0.01 0.00 14 1 -0.02 -0.15 0.05 0.03 0.04 -0.18 0.00 0.02 0.00 15 1 -0.01 0.08 0.07 0.13 0.03 0.18 0.03 0.02 0.03 16 6 0.03 0.05 0.05 0.06 0.01 -0.02 0.00 0.00 -0.01 17 1 -0.02 0.15 0.05 -0.03 0.04 0.18 0.00 0.02 0.00 18 1 -0.01 -0.09 0.08 -0.13 0.03 -0.18 -0.03 0.02 -0.03 19 6 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.23 0.00 20 1 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.56 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 22 1 0.13 0.18 -0.19 -0.02 -0.03 0.03 0.43 -0.30 0.14 23 1 0.13 -0.18 -0.19 0.02 -0.03 -0.03 -0.43 -0.29 -0.14 25 26 27 A A A Frequencies -- 986.9244 1001.0165 1008.2561 Red. masses -- 1.4889 2.3658 1.6366 Frc consts -- 0.8544 1.3967 0.9803 IR Inten -- 1.2115 10.6478 2.0324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.07 0.09 0.06 -0.07 -0.01 2 6 0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.02 0.02 -0.05 4 6 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.02 0.05 5 6 0.00 0.00 0.00 -0.02 0.07 0.09 -0.06 -0.07 0.01 6 1 0.00 0.00 -0.01 0.33 0.11 0.24 0.27 0.02 -0.25 7 1 0.00 0.00 -0.01 0.33 -0.11 0.25 -0.28 0.02 0.25 8 1 0.00 0.00 0.00 -0.01 0.13 0.15 0.15 0.20 0.07 9 1 0.00 0.00 0.00 -0.01 -0.12 0.14 -0.15 0.20 -0.07 10 8 0.03 0.00 -0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 11 8 0.03 0.00 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 12 6 0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.00 13 6 0.00 0.00 0.00 -0.03 0.16 -0.13 0.13 0.01 0.04 14 1 0.00 -0.01 0.00 -0.03 0.13 -0.08 0.01 0.13 0.43 15 1 0.01 -0.01 0.01 -0.04 0.24 -0.05 -0.15 0.12 -0.14 16 6 0.00 0.00 0.00 -0.03 -0.16 -0.13 -0.13 0.01 -0.04 17 1 0.00 0.01 0.00 -0.03 -0.13 -0.09 0.00 0.13 -0.43 18 1 0.01 0.01 0.01 -0.04 -0.23 -0.05 0.15 0.12 0.15 19 6 -0.13 0.00 0.14 0.03 0.00 0.03 0.00 0.01 0.00 20 1 -0.32 0.00 -0.62 0.02 0.00 0.00 0.00 0.01 0.00 21 1 0.66 0.00 0.18 0.06 0.00 0.03 0.00 0.01 0.00 22 1 -0.01 0.01 0.00 0.09 0.26 -0.24 -0.01 0.01 -0.02 23 1 -0.01 -0.01 0.00 0.09 -0.26 -0.24 0.01 0.02 0.02 28 29 30 A A A Frequencies -- 1029.7589 1045.1065 1052.9971 Red. masses -- 1.0699 1.8259 2.1230 Frc consts -- 0.6684 1.1750 1.3869 IR Inten -- 0.3704 41.2006 14.0590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.02 0.00 -0.03 -0.08 -0.08 0.11 2 6 -0.01 0.00 -0.02 0.00 -0.03 -0.01 -0.05 0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 5 6 0.00 -0.01 -0.01 0.02 0.00 -0.03 0.08 -0.08 -0.11 6 1 -0.01 -0.01 -0.01 -0.16 -0.03 0.01 -0.23 -0.12 0.05 7 1 0.01 -0.01 0.01 -0.16 0.03 0.01 0.23 -0.12 -0.05 8 1 0.00 0.02 0.01 0.02 -0.02 -0.02 0.08 0.30 0.21 9 1 0.00 0.02 -0.01 0.02 0.02 -0.03 -0.08 0.30 -0.21 10 8 0.02 0.02 -0.02 -0.06 0.05 -0.04 0.02 -0.02 0.02 11 8 -0.02 0.02 0.02 -0.06 -0.05 -0.04 -0.02 -0.02 -0.02 12 6 0.01 0.00 0.02 0.00 0.03 -0.01 0.05 0.01 0.01 13 6 0.00 0.00 0.01 0.00 -0.02 0.02 -0.04 0.02 0.13 14 1 0.01 0.02 0.00 0.02 0.03 0.03 0.08 0.25 0.04 15 1 0.01 0.00 0.02 -0.01 -0.14 -0.06 0.18 0.13 0.33 16 6 0.00 0.00 -0.01 0.00 0.02 0.02 0.04 0.01 -0.13 17 1 -0.01 0.02 0.00 0.02 -0.03 0.03 -0.08 0.26 -0.04 18 1 -0.01 0.00 -0.02 -0.01 0.14 -0.06 -0.18 0.13 -0.32 19 6 0.00 -0.03 0.00 0.17 0.00 0.14 0.00 0.04 0.00 20 1 0.00 0.62 0.00 0.14 0.00 0.13 0.00 -0.09 0.00 21 1 0.00 -0.77 0.00 0.16 0.00 0.11 0.00 0.05 0.00 22 1 0.07 -0.06 0.05 -0.41 0.40 -0.21 -0.05 -0.01 0.06 23 1 -0.07 -0.06 -0.05 -0.41 -0.40 -0.22 0.06 0.00 -0.06 31 32 33 A A A Frequencies -- 1068.6884 1086.3585 1108.8230 Red. masses -- 4.2529 3.3618 1.4946 Frc consts -- 2.8618 2.3376 1.0827 IR Inten -- 1.8298 30.9301 2.3735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 0.00 0.03 0.03 0.01 -0.07 0.02 2 6 0.16 0.03 0.21 -0.15 0.04 -0.14 0.03 0.00 0.01 3 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.06 0.06 0.04 4 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.06 -0.06 0.04 5 6 0.02 -0.03 -0.02 0.00 -0.03 0.03 0.01 0.07 0.02 6 1 -0.04 -0.04 0.04 0.16 0.00 0.02 -0.22 0.05 -0.27 7 1 0.03 -0.04 -0.04 0.17 0.00 0.02 -0.22 -0.05 -0.27 8 1 0.03 0.08 0.03 -0.01 0.01 0.00 0.04 -0.01 0.09 9 1 -0.03 0.08 -0.03 -0.01 -0.01 0.00 0.04 0.01 0.09 10 8 -0.14 0.05 -0.12 0.06 0.17 0.04 -0.02 -0.02 -0.01 11 8 0.14 0.05 0.12 0.07 -0.17 0.04 -0.02 0.02 -0.01 12 6 -0.16 0.03 -0.21 -0.15 -0.04 -0.15 0.03 0.00 0.01 13 6 -0.02 0.00 0.03 -0.01 0.01 -0.01 -0.05 -0.05 -0.04 14 1 0.02 0.06 -0.01 -0.04 -0.16 -0.11 -0.07 -0.35 -0.32 15 1 0.04 0.03 0.08 0.02 0.31 0.18 0.03 0.28 0.19 16 6 0.02 0.00 -0.03 -0.01 -0.01 -0.01 -0.05 0.05 -0.04 17 1 -0.02 0.06 0.01 -0.04 0.16 -0.11 -0.07 0.35 -0.31 18 1 -0.04 0.03 -0.08 0.02 -0.31 0.18 0.03 -0.28 0.19 19 6 0.00 -0.22 0.00 0.12 0.00 0.11 0.00 0.00 0.00 20 1 0.00 0.36 0.00 0.12 0.00 0.16 -0.01 0.00 -0.02 21 1 0.00 0.22 0.00 0.21 0.00 0.10 -0.03 0.00 -0.01 22 1 -0.48 -0.08 0.10 0.02 -0.38 0.12 -0.06 0.04 0.01 23 1 0.48 -0.10 -0.10 0.02 0.38 0.12 -0.06 -0.04 0.01 34 35 36 A A A Frequencies -- 1142.5788 1143.5660 1168.6084 Red. masses -- 1.1135 1.4771 2.0564 Frc consts -- 0.8564 1.1381 1.6546 IR Inten -- 1.0350 15.2785 118.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.05 0.06 -0.06 0.01 0.01 0.02 2 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 3 6 0.00 0.00 0.00 -0.05 -0.04 -0.02 -0.02 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.05 0.04 -0.02 -0.02 0.01 -0.01 5 6 -0.01 0.00 0.02 0.05 -0.06 -0.06 0.01 -0.01 0.02 6 1 0.05 0.00 0.09 0.13 -0.07 0.35 -0.03 -0.02 -0.02 7 1 -0.05 0.00 -0.08 0.13 0.07 0.36 -0.03 0.02 -0.02 8 1 0.01 0.02 0.01 -0.06 -0.11 -0.12 0.13 0.30 0.08 9 1 -0.01 0.02 -0.01 -0.06 0.11 -0.12 0.13 -0.30 0.08 10 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.11 -0.04 0.09 11 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.11 0.04 0.09 12 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 13 6 -0.07 0.00 0.01 -0.01 0.04 0.05 -0.01 -0.03 -0.01 14 1 0.07 0.41 0.13 -0.05 -0.22 -0.13 0.01 0.02 0.02 15 1 -0.01 -0.50 -0.19 0.11 0.33 0.29 0.01 0.04 0.03 16 6 0.06 0.00 -0.01 -0.01 -0.04 0.05 -0.01 0.03 -0.01 17 1 -0.07 0.41 -0.13 -0.05 0.22 -0.13 0.01 -0.02 0.02 18 1 0.01 -0.51 0.19 0.11 -0.33 0.28 0.01 -0.04 0.03 19 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.11 0.00 -0.09 20 1 0.00 -0.01 0.00 -0.01 0.00 -0.03 -0.03 0.00 0.05 21 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 -0.03 22 1 0.00 0.02 -0.02 -0.16 0.06 0.02 -0.44 0.33 -0.20 23 1 0.00 0.02 0.02 -0.16 -0.06 0.02 -0.44 -0.33 -0.20 37 38 39 A A A Frequencies -- 1173.5677 1189.6695 1192.1729 Red. masses -- 1.3221 1.0305 1.3217 Frc consts -- 1.0728 0.8593 1.1068 IR Inten -- 55.1924 0.2394 0.7300 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.02 0.01 0.01 0.00 0.00 0.00 2 6 0.03 0.01 0.02 0.00 0.00 0.00 0.05 0.06 0.04 3 6 -0.04 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.04 0.04 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 5 6 0.02 -0.03 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 -0.04 0.04 -0.30 0.01 -0.49 0.01 0.00 0.02 7 1 0.00 0.04 0.03 0.30 0.01 0.49 -0.01 0.00 -0.02 8 1 0.25 0.60 0.17 -0.13 -0.31 -0.11 0.00 0.00 0.00 9 1 0.24 -0.60 0.17 0.13 -0.31 0.11 0.00 0.00 0.00 10 8 -0.04 0.01 -0.03 0.00 0.00 0.00 0.03 -0.05 0.03 11 8 -0.04 -0.01 -0.03 0.00 0.00 0.00 -0.03 -0.05 -0.03 12 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.05 0.06 -0.04 13 6 -0.01 -0.05 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.04 0.18 0.06 0.01 0.01 0.00 15 1 0.03 0.06 0.07 0.00 0.05 0.03 -0.02 -0.01 -0.01 16 6 -0.01 0.05 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 17 1 0.00 -0.01 0.02 -0.04 0.18 -0.06 -0.01 0.01 0.00 18 1 0.03 -0.06 0.07 0.00 0.05 -0.03 0.02 -0.01 0.01 19 6 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.00 20 1 0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.38 0.00 21 1 -0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.38 0.00 22 1 0.10 -0.10 0.08 -0.01 -0.01 0.01 0.38 -0.39 0.22 23 1 0.10 0.10 0.08 0.01 -0.01 -0.01 -0.38 -0.39 -0.22 40 41 42 A A A Frequencies -- 1201.3430 1271.8409 1282.0645 Red. masses -- 1.0820 1.1163 1.3988 Frc consts -- 0.9200 1.0639 1.3547 IR Inten -- 8.0520 15.4840 2.8932 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 2 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 3 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 4 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 5 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 6 1 -0.14 0.00 -0.28 -0.02 0.00 -0.04 -0.08 -0.01 -0.20 7 1 -0.14 0.00 -0.28 0.02 -0.01 0.04 -0.08 0.01 -0.20 8 1 -0.02 -0.05 -0.03 0.00 0.00 0.00 0.06 0.11 0.04 9 1 -0.02 0.05 -0.03 0.00 0.00 0.00 0.06 -0.11 0.04 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 13 6 0.00 0.04 -0.01 -0.02 0.03 -0.06 0.00 0.12 0.01 14 1 0.04 0.37 0.29 -0.24 -0.19 0.41 -0.19 -0.29 0.17 15 1 0.11 0.32 0.23 0.38 -0.18 0.23 0.23 -0.24 0.07 16 6 0.00 -0.04 -0.01 0.02 0.03 0.06 0.00 -0.12 0.01 17 1 0.04 -0.37 0.29 0.24 -0.19 -0.41 -0.19 0.29 0.17 18 1 0.11 -0.32 0.23 -0.38 -0.18 -0.23 0.23 0.24 0.08 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 20 1 0.00 0.00 0.01 0.00 0.06 0.00 -0.10 0.00 -0.38 21 1 0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 -0.03 22 1 -0.06 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 23 1 -0.06 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 43 44 45 A A A Frequencies -- 1284.7717 1287.6944 1301.6466 Red. masses -- 1.5350 1.1842 1.5574 Frc consts -- 1.4928 1.1570 1.5547 IR Inten -- 5.0994 36.5628 5.4373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 0.00 -0.02 0.02 0.01 -0.01 0.02 2 6 0.01 -0.01 0.01 0.01 0.00 0.01 0.06 0.05 0.05 3 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 4 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.01 5 6 -0.01 -0.03 -0.04 0.00 0.02 0.02 -0.01 -0.01 -0.02 6 1 -0.11 -0.02 -0.23 0.05 0.01 0.12 0.05 -0.01 0.09 7 1 -0.11 0.02 -0.23 0.05 -0.01 0.12 -0.05 -0.01 -0.09 8 1 0.07 0.14 0.05 -0.03 -0.07 -0.02 -0.06 -0.13 -0.05 9 1 0.07 -0.14 0.05 -0.03 0.06 -0.02 0.06 -0.13 0.05 10 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.05 -0.04 -0.03 11 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.05 -0.04 0.03 12 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.06 0.05 -0.05 13 6 0.01 0.12 0.06 -0.02 -0.04 -0.07 0.00 -0.01 0.00 14 1 0.01 -0.09 -0.16 -0.19 -0.18 0.34 -0.02 0.02 0.09 15 1 -0.07 -0.03 -0.08 0.30 -0.18 0.18 0.05 0.02 0.05 16 6 0.01 -0.12 0.06 -0.02 0.04 -0.07 0.00 -0.01 0.00 17 1 0.01 0.09 -0.16 -0.19 0.18 0.34 0.02 0.03 -0.09 18 1 -0.07 0.03 -0.08 0.30 0.18 0.18 -0.05 0.02 -0.05 19 6 -0.06 0.00 -0.05 -0.03 0.00 -0.03 0.00 0.14 0.00 20 1 0.15 0.00 0.56 0.10 0.00 0.35 0.00 -0.64 0.00 21 1 0.58 0.00 0.04 0.36 0.00 0.02 0.00 -0.61 0.00 22 1 0.03 -0.01 0.02 0.02 -0.01 0.01 0.11 -0.15 0.09 23 1 0.03 0.01 0.02 0.02 0.01 0.01 -0.11 -0.15 -0.09 46 47 48 A A A Frequencies -- 1305.0182 1346.7417 1384.6965 Red. masses -- 1.3366 1.8658 4.6616 Frc consts -- 1.3412 1.9938 5.2662 IR Inten -- 0.2896 20.1874 28.2770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.07 0.03 -0.05 0.07 0.01 0.08 0.15 2 6 0.02 0.01 0.01 0.00 0.00 0.00 0.10 0.30 -0.02 3 6 0.03 -0.06 0.02 -0.01 0.03 0.00 -0.07 0.16 -0.06 4 6 -0.03 -0.06 -0.02 0.01 0.03 0.00 -0.07 -0.16 -0.06 5 6 0.04 0.02 0.07 -0.03 -0.05 -0.07 0.01 -0.08 0.15 6 1 -0.21 0.01 -0.33 0.02 -0.03 -0.02 0.19 -0.01 -0.08 7 1 0.21 0.01 0.33 -0.02 -0.03 0.01 0.19 0.02 -0.08 8 1 0.20 0.41 0.15 -0.10 -0.20 -0.07 0.02 -0.06 -0.07 9 1 -0.19 0.41 -0.14 0.10 -0.20 0.07 0.02 0.06 -0.07 10 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 11 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 12 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.10 -0.30 -0.02 13 6 -0.01 0.04 0.00 0.04 0.11 0.13 0.01 0.03 -0.03 14 1 -0.03 -0.16 -0.13 -0.09 -0.42 -0.17 -0.01 -0.13 -0.12 15 1 -0.03 -0.16 -0.10 -0.01 -0.39 -0.19 -0.09 -0.22 -0.21 16 6 0.01 0.04 0.00 -0.04 0.11 -0.13 0.01 -0.03 -0.03 17 1 0.03 -0.16 0.13 0.09 -0.42 0.17 -0.01 0.13 -0.12 18 1 0.03 -0.16 0.10 0.01 -0.39 0.19 -0.09 0.22 -0.21 19 6 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.02 20 1 0.00 -0.16 0.00 0.00 0.01 0.00 0.03 0.00 0.03 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.03 0.00 0.02 22 1 0.04 -0.04 0.02 -0.01 0.00 0.01 -0.38 -0.11 -0.02 23 1 -0.04 -0.04 -0.02 0.01 0.00 -0.01 -0.38 0.11 -0.02 49 50 51 A A A Frequencies -- 1443.7606 1549.2656 1598.2589 Red. masses -- 3.5452 8.6800 7.9378 Frc consts -- 4.3539 12.2750 11.9467 IR Inten -- 2.2740 20.8087 6.8979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 -0.18 0.12 0.13 0.16 0.24 0.15 0.28 2 6 0.00 0.03 0.00 0.01 -0.37 -0.02 0.01 -0.01 -0.01 3 6 0.07 0.23 0.07 -0.14 0.35 -0.11 0.26 -0.19 0.23 4 6 0.07 -0.23 0.07 -0.14 -0.35 -0.12 -0.26 -0.18 -0.23 5 6 -0.14 0.01 -0.18 0.12 -0.13 0.16 -0.24 0.15 -0.28 6 1 0.27 0.06 0.35 0.07 -0.09 0.09 0.03 0.15 0.10 7 1 0.27 -0.06 0.35 0.07 0.09 0.09 -0.03 0.15 -0.10 8 1 0.23 0.19 0.20 0.02 -0.04 -0.06 0.06 0.32 0.00 9 1 0.23 -0.19 0.20 0.02 0.04 -0.06 -0.06 0.32 0.00 10 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 12 6 0.00 -0.03 0.00 0.01 0.37 -0.01 -0.01 -0.01 0.01 13 6 0.02 -0.01 0.04 0.00 0.02 -0.02 0.02 -0.01 0.05 14 1 0.01 0.13 0.15 0.01 -0.10 -0.11 -0.02 0.10 0.16 15 1 0.03 0.08 0.07 -0.04 -0.10 -0.09 0.04 0.05 0.06 16 6 0.02 0.01 0.04 0.00 -0.02 -0.02 -0.02 -0.01 -0.05 17 1 0.01 -0.13 0.15 0.01 0.10 -0.11 0.02 0.10 -0.16 18 1 0.03 -0.08 0.07 -0.04 0.10 -0.09 -0.04 0.05 -0.05 19 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 22 1 -0.04 0.00 -0.01 0.16 0.09 0.22 -0.01 0.01 -0.02 23 1 -0.04 0.00 -0.01 0.16 -0.09 0.22 0.00 0.01 0.02 52 53 54 A A A Frequencies -- 2651.0622 2657.0321 2673.2254 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1842 25.9067 76.3069 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 0.02 14 1 0.43 -0.18 0.16 -0.02 0.01 -0.01 0.43 -0.18 0.16 15 1 0.31 0.18 -0.36 -0.01 0.00 0.01 0.30 0.18 -0.36 16 6 0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 0.02 17 1 -0.43 -0.18 -0.16 -0.02 -0.01 -0.01 0.43 0.18 0.16 18 1 -0.31 0.17 0.36 -0.01 0.00 0.01 0.30 -0.18 -0.36 19 6 0.00 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.64 0.00 -0.17 0.05 0.00 -0.01 21 1 0.00 0.00 0.00 0.05 0.00 -0.74 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1408 2732.6458 2733.9070 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6334 4.6051 IR Inten -- 30.3682 9.0927 43.2392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 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 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 6 1 0.00 0.00 0.00 -0.02 0.13 0.01 -0.02 0.11 0.01 7 1 0.00 0.00 0.00 0.02 0.13 -0.01 -0.02 -0.13 0.01 8 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.02 -0.03 14 1 -0.01 0.00 0.00 0.46 -0.17 0.14 0.44 -0.16 0.13 15 1 -0.02 -0.01 0.02 -0.32 -0.16 0.34 -0.31 -0.15 0.33 16 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.01 -0.02 -0.04 17 1 -0.01 0.00 0.00 -0.44 -0.16 -0.13 0.46 0.17 0.14 18 1 -0.02 0.01 0.02 0.31 -0.15 -0.32 -0.33 0.16 0.34 19 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 22 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 23 1 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3291 2741.4578 2747.5293 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7795 IR Inten -- 32.2193 38.6134 176.1655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.01 0.02 0.00 2 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.03 3 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 0.02 0.00 6 1 -0.10 0.61 0.05 -0.11 0.66 0.06 0.04 -0.23 -0.02 7 1 0.10 0.63 -0.05 -0.10 -0.63 0.06 -0.04 -0.24 0.02 8 1 0.08 -0.07 0.10 -0.07 0.06 -0.08 -0.04 0.03 -0.05 9 1 -0.08 -0.07 -0.09 -0.07 -0.07 -0.09 0.03 0.03 0.04 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.04 0.03 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.09 0.03 -0.03 -0.09 0.03 -0.03 0.02 -0.01 0.01 15 1 0.05 0.02 -0.06 0.05 0.02 -0.05 -0.01 0.00 0.01 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.10 0.04 0.03 -0.09 -0.03 -0.03 -0.02 -0.01 -0.01 18 1 -0.06 0.03 0.06 0.05 -0.02 -0.05 0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 -0.16 -0.17 -0.05 -0.13 -0.13 -0.17 -0.42 -0.45 23 1 0.07 -0.16 0.17 -0.05 0.12 -0.13 0.18 -0.45 0.48 61 62 63 A A A Frequencies -- 2752.6416 2759.1022 2770.1291 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8239 4.7988 4.8727 IR Inten -- 80.6683 75.2149 144.5087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 0.01 0.00 0.01 0.03 0.03 0.03 -0.03 -0.02 -0.04 4 6 0.01 0.00 0.01 -0.03 0.03 -0.03 -0.03 0.02 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.02 0.15 0.01 0.03 -0.16 -0.01 -0.03 0.16 0.01 7 1 -0.02 -0.14 0.01 -0.03 -0.15 0.01 -0.03 -0.16 0.01 8 1 -0.10 0.09 -0.12 0.38 -0.35 0.45 0.37 -0.34 0.44 9 1 -0.10 -0.09 -0.12 -0.38 -0.34 -0.46 0.37 0.34 0.44 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 -0.01 15 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.01 -0.01 18 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 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 -0.01 0.00 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.18 0.45 0.48 0.00 -0.01 -0.01 0.04 0.09 0.10 23 1 0.17 -0.43 0.45 0.00 -0.01 0.01 0.04 -0.09 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.822861643.922311763.83682 X 0.99984 -0.00001 0.01798 Y 0.00002 1.00000 -0.00044 Z -0.01798 0.00044 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90008 1.09783 1.02319 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.3 (Joules/Mol) 112.13440 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.60 160.91 239.57 299.09 308.68 (Kelvin) 326.37 371.85 514.84 651.14 745.08 803.09 822.76 1001.84 1108.61 1110.82 1140.19 1193.39 1235.64 1238.35 1342.86 1360.88 1378.19 1407.44 1419.96 1440.24 1450.65 1481.59 1503.67 1515.03 1537.60 1563.03 1595.35 1643.91 1645.33 1681.36 1688.50 1711.67 1715.27 1728.46 1829.89 1844.60 1848.50 1852.70 1872.78 1877.63 1937.66 1992.27 2077.25 2229.04 2299.54 3814.28 3822.87 3846.17 3880.58 3931.66 3933.48 3938.40 3944.34 3953.08 3960.43 3969.73 3985.59 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144337 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.167 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.601 23.799 Vibration 1 0.602 1.956 3.643 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.131 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407079D-66 -66.390321 -152.869364 Total V=0 0.637772D+16 15.804666 36.391588 Vib (Bot) 0.929526D-80 -80.031738 -184.279888 Vib (Bot) 1 0.226479D+01 0.355029 0.817484 Vib (Bot) 2 0.183060D+01 0.262595 0.604646 Vib (Bot) 3 0.121166D+01 0.083381 0.191992 Vib (Bot) 4 0.956253D+00 -0.019427 -0.044732 Vib (Bot) 5 0.924057D+00 -0.034301 -0.078982 Vib (Bot) 6 0.869466D+00 -0.060747 -0.139876 Vib (Bot) 7 0.752104D+00 -0.123722 -0.284880 Vib (Bot) 8 0.512957D+00 -0.289919 -0.667563 Vib (Bot) 9 0.378136D+00 -0.422352 -0.972501 Vib (Bot) 10 0.312311D+00 -0.505413 -1.163757 Vib (Bot) 11 0.278942D+00 -0.554487 -1.276752 Vib (Bot) 12 0.268644D+00 -0.570823 -1.314368 Vib (V=0) 0.145629D+03 2.163249 4.981064 Vib (V=0) 1 0.281933D+01 0.450146 1.036499 Vib (V=0) 2 0.239766D+01 0.379788 0.874493 Vib (V=0) 3 0.181077D+01 0.257864 0.593753 Vib (V=0) 4 0.157908D+01 0.198405 0.456844 Vib (V=0) 5 0.155066D+01 0.190516 0.438679 Vib (V=0) 6 0.150298D+01 0.176953 0.407450 Vib (V=0) 7 0.140314D+01 0.147101 0.338712 Vib (V=0) 8 0.121633D+01 0.085051 0.195836 Vib (V=0) 9 0.112689D+01 0.051880 0.119459 Vib (V=0) 10 0.108952D+01 0.037237 0.085740 Vib (V=0) 11 0.107255D+01 0.030416 0.070035 Vib (V=0) 12 0.106760D+01 0.028408 0.065413 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594070D+06 5.773838 13.294752 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020872 -0.000001487 -0.000012894 2 6 -0.000001101 -0.000002146 -0.000001970 3 6 0.000010876 0.000051759 -0.000011530 4 6 0.000026751 -0.000040233 0.000004142 5 6 0.000027193 0.000003559 -0.000021131 6 1 -0.000007572 -0.000005636 0.000006753 7 1 -0.000002221 -0.000000029 0.000000532 8 1 -0.000001323 -0.000000258 0.000003422 9 1 -0.000002951 0.000000712 0.000004746 10 8 -0.000001798 -0.000004888 -0.000003301 11 8 0.000021133 -0.000002766 0.000002805 12 6 -0.000037275 0.000005338 0.000015072 13 6 -0.000002350 -0.000002921 0.000006003 14 1 -0.000002312 0.000000972 0.000002102 15 1 0.000002039 -0.000001407 0.000000777 16 6 -0.000004122 -0.000001483 0.000008969 17 1 -0.000000327 0.000001096 -0.000003115 18 1 0.000001687 0.000001516 0.000002351 19 6 -0.000000752 -0.000000580 0.000005593 20 1 -0.000000467 0.000000518 -0.000000314 21 1 0.000000532 0.000000398 -0.000003755 22 1 -0.000006335 -0.000002375 -0.000005048 23 1 0.000001566 0.000000339 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051759 RMS 0.000011878 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039146 RMS 0.000004538 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09384 0.00092 0.00130 0.00188 0.00224 Eigenvalues --- 0.00466 0.01021 0.01083 0.01133 0.01366 Eigenvalues --- 0.01546 0.01593 0.01969 0.02065 0.02151 Eigenvalues --- 0.02261 0.02459 0.02617 0.02756 0.02931 Eigenvalues --- 0.03107 0.03293 0.03376 0.03627 0.03857 Eigenvalues --- 0.04145 0.04372 0.04546 0.04673 0.04743 Eigenvalues --- 0.04996 0.05194 0.05574 0.07400 0.08081 Eigenvalues --- 0.09506 0.10219 0.10465 0.11803 0.12810 Eigenvalues --- 0.17422 0.20352 0.20549 0.21047 0.22798 Eigenvalues --- 0.23450 0.24028 0.25518 0.25976 0.26224 Eigenvalues --- 0.26445 0.26572 0.27590 0.28063 0.28603 Eigenvalues --- 0.29583 0.30201 0.30816 0.33220 0.39916 Eigenvalues --- 0.47661 0.47964 0.57884 Eigenvectors required to have negative eigenvalues: R1 R13 R6 R8 R2 1 -0.56353 -0.55196 0.16117 -0.16055 0.14429 R9 D38 D36 D15 D49 1 0.14314 -0.13125 0.13025 -0.10293 0.10112 Angle between quadratic step and forces= 77.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049583 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04902 -0.00001 0.00000 0.00346 0.00346 4.05249 R2 2.62821 -0.00002 0.00000 -0.00024 -0.00024 2.62797 R3 2.05907 0.00000 0.00000 -0.00007 -0.00007 2.05901 R4 2.84874 0.00000 0.00000 -0.00010 -0.00010 2.84863 R5 2.66930 0.00000 0.00000 -0.00028 -0.00028 2.66901 R6 2.64727 -0.00001 0.00000 -0.00003 -0.00003 2.64724 R7 2.02860 0.00000 0.00000 -0.00012 -0.00012 2.02848 R8 2.65765 -0.00004 0.00000 -0.00007 -0.00007 2.65758 R9 2.62781 0.00000 0.00000 0.00016 0.00016 2.62797 R10 2.05104 0.00000 0.00000 -0.00003 -0.00003 2.05101 R11 2.05096 0.00000 0.00000 0.00005 0.00005 2.05101 R12 2.05893 0.00000 0.00000 0.00008 0.00008 2.05901 R13 4.05581 -0.00003 0.00000 -0.00332 -0.00332 4.05249 R14 2.84849 0.00000 0.00000 0.00014 0.00014 2.84863 R15 4.53149 0.00000 0.00000 -0.00043 -0.00043 4.53106 R16 2.74449 0.00000 0.00000 0.00010 0.00010 2.74458 R17 2.66870 0.00002 0.00000 0.00032 0.00032 2.66901 R18 4.52999 0.00000 0.00000 0.00107 0.00107 4.53106 R19 2.74469 0.00000 0.00000 -0.00011 -0.00011 2.74458 R20 2.02834 0.00001 0.00000 0.00014 0.00014 2.02848 R21 2.09497 0.00000 0.00000 -0.00003 -0.00003 2.09494 R22 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R23 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R24 4.29249 0.00000 0.00000 -0.00056 -0.00056 4.29193 R25 2.09490 0.00000 0.00000 0.00003 0.00003 2.09494 R26 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R27 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R28 2.07412 0.00000 0.00000 -0.00002 -0.00001 2.07410 A1 1.66979 -0.00001 0.00000 -0.00077 -0.00077 1.66902 A2 1.71065 0.00000 0.00000 0.00025 0.00025 1.71090 A3 1.69792 0.00000 0.00000 -0.00081 -0.00081 1.69711 A4 2.10625 0.00000 0.00000 0.00011 0.00011 2.10636 A5 2.09730 0.00000 0.00000 0.00035 0.00035 2.09765 A6 2.00358 0.00000 0.00000 0.00010 0.00010 2.00368 A7 1.79128 0.00000 0.00000 -0.00003 -0.00003 1.79125 A8 1.88134 0.00000 0.00000 -0.00045 -0.00045 1.88089 A9 1.53407 0.00000 0.00000 -0.00117 -0.00117 1.53290 A10 1.90579 0.00000 0.00000 0.00019 0.00019 1.90598 A11 1.94071 0.00000 0.00000 0.00025 0.00025 1.94096 A12 2.30064 0.00000 0.00000 0.00054 0.00054 2.30117 A13 2.05857 0.00000 0.00000 -0.00008 -0.00008 2.05849 A14 2.09691 0.00000 0.00000 0.00008 0.00008 2.09698 A15 2.11454 0.00000 0.00000 0.00001 0.00001 2.11454 A16 2.05833 0.00001 0.00000 0.00016 0.00016 2.05849 A17 2.11459 0.00000 0.00000 -0.00005 -0.00005 2.11454 A18 2.09706 0.00000 0.00000 -0.00007 -0.00007 2.09698 A19 2.10647 0.00000 0.00000 -0.00011 -0.00011 2.10636 A20 1.66856 -0.00001 0.00000 0.00045 0.00045 1.66902 A21 2.09792 0.00000 0.00000 -0.00027 -0.00027 2.09765 A22 1.71085 0.00000 0.00000 0.00005 0.00005 1.71090 A23 2.00384 0.00000 0.00000 -0.00016 -0.00016 2.00368 A24 1.69629 0.00001 0.00000 0.00082 0.00082 1.69711 A25 1.58211 0.00000 0.00000 0.00006 0.00006 1.58217 A26 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A27 1.52684 0.00000 0.00000 0.00029 0.00029 1.52713 A28 1.58245 0.00000 0.00000 -0.00029 -0.00029 1.58217 A29 1.87452 0.00000 0.00000 0.00001 0.00001 1.87452 A30 1.52749 0.00000 0.00000 -0.00036 -0.00036 1.52713 A31 1.88042 0.00000 0.00000 0.00047 0.00047 1.88089 A32 1.90618 0.00000 0.00000 -0.00019 -0.00019 1.90598 A33 2.30167 0.00000 0.00000 -0.00050 -0.00050 2.30118 A34 1.79105 0.00000 0.00000 0.00021 0.00021 1.79125 A35 1.53191 0.00000 0.00000 0.00099 0.00099 1.53290 A36 1.94123 0.00000 0.00000 -0.00027 -0.00027 1.94096 A37 1.91815 0.00000 0.00000 0.00005 0.00005 1.91820 A38 1.88381 0.00000 0.00000 -0.00006 -0.00006 1.88375 A39 1.96885 -0.00001 0.00000 0.00001 0.00001 1.96886 A40 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A41 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93016 A42 1.91226 0.00000 0.00000 0.00002 0.00002 1.91228 A43 1.87850 0.00000 0.00000 -0.00059 -0.00059 1.87791 A44 0.92343 0.00000 0.00000 -0.00008 -0.00008 0.92336 A45 2.14657 0.00000 0.00000 0.00002 0.00002 2.14660 A46 1.96885 0.00000 0.00000 0.00002 0.00002 1.96886 A47 1.91830 0.00000 0.00000 -0.00010 -0.00010 1.91820 A48 1.88366 0.00000 0.00000 0.00009 0.00009 1.88375 A49 1.93017 0.00000 0.00000 -0.00002 -0.00002 1.93016 A50 1.91225 0.00000 0.00000 0.00004 0.00004 1.91228 A51 1.84597 0.00000 0.00000 -0.00003 -0.00003 1.84595 A52 1.87725 0.00000 0.00000 0.00066 0.00066 1.87791 A53 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A54 1.88859 0.00000 0.00000 -0.00004 -0.00004 1.88855 A55 1.89794 0.00000 0.00000 -0.00006 -0.00006 1.89787 A56 1.88852 0.00000 0.00000 0.00002 0.00002 1.88855 A57 1.89779 0.00000 0.00000 0.00008 0.00008 1.89787 A58 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A59 1.81181 0.00000 0.00000 0.00031 0.00031 1.81213 D1 -3.02769 0.00000 0.00000 0.00017 0.00017 -3.02752 D2 -1.01707 0.00000 0.00000 0.00019 0.00019 -1.01688 D3 1.31373 0.00000 0.00000 0.00018 0.00018 1.31391 D4 1.12400 0.00000 0.00000 0.00018 0.00018 1.12418 D5 3.13462 0.00000 0.00000 0.00020 0.00020 3.13482 D6 -0.81777 0.00000 0.00000 0.00019 0.00019 -0.81757 D7 -0.90795 0.00000 0.00000 0.00021 0.00021 -0.90774 D8 1.10267 0.00000 0.00000 0.00023 0.00023 1.10290 D9 -2.84971 0.00000 0.00000 0.00022 0.00022 -2.84949 D10 1.16044 0.00000 0.00000 -0.00046 -0.00046 1.15998 D11 -1.80746 0.00000 0.00000 -0.00073 -0.00073 -1.80818 D12 2.95490 0.00000 0.00000 -0.00063 -0.00063 2.95427 D13 -0.01300 0.00000 0.00000 -0.00089 -0.00089 -0.01389 D14 -0.61691 0.00000 0.00000 0.00089 0.00089 -0.61602 D15 2.69838 0.00000 0.00000 0.00062 0.00062 2.69900 D16 -1.17331 0.00000 0.00000 -0.00001 -0.00001 -1.17332 D17 0.98955 0.00000 0.00000 -0.00009 -0.00009 0.98945 D18 2.99478 0.00000 0.00000 -0.00012 -0.00012 2.99466 D19 0.58816 0.00000 0.00000 -0.00133 -0.00133 0.58683 D20 2.75103 -0.00001 0.00000 -0.00142 -0.00142 2.74961 D21 -1.52692 0.00000 0.00000 -0.00145 -0.00145 -1.52837 D22 -2.95963 0.00000 0.00000 0.00010 0.00010 -2.95953 D23 -0.79677 0.00000 0.00000 0.00001 0.00001 -0.79676 D24 1.20846 0.00000 0.00000 -0.00002 -0.00002 1.20844 D25 0.42789 0.00000 0.00000 -0.00028 -0.00028 0.42761 D26 1.95617 0.00000 0.00000 0.00004 0.00004 1.95621 D27 -1.56494 0.00000 0.00000 0.00017 0.00017 -1.56477 D28 -0.03666 0.00000 0.00000 0.00049 0.00049 -0.03617 D29 2.04526 0.00000 0.00000 -0.00152 -0.00152 2.04374 D30 -2.70965 0.00000 0.00000 -0.00120 -0.00120 -2.71085 D31 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D32 -1.93288 0.00000 0.00000 -0.00059 -0.00059 -1.93347 D33 1.80512 0.00000 0.00000 0.00142 0.00142 1.80654 D34 1.93385 0.00000 0.00000 -0.00038 -0.00038 1.93347 D35 0.00076 0.00000 0.00000 -0.00076 -0.00076 0.00000 D36 -2.54443 0.00000 0.00000 0.00125 0.00125 -2.54317 D37 -1.80819 0.00000 0.00000 0.00165 0.00165 -1.80654 D38 2.54191 0.00000 0.00000 0.00127 0.00127 2.54317 D39 -0.00328 0.00000 0.00000 0.00328 0.00328 0.00000 D40 0.00057 0.00000 0.00000 -0.00057 -0.00057 0.00000 D41 2.97027 0.00000 0.00000 -0.00030 -0.00030 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Converged? 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 13:44:25 2018.