Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8408. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exer cise 2\exo\exo TS opt freq B.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.36136 -0.00021 0.35913 C -0.62833 0.70068 -0.99606 C -0.62825 -0.7002 -0.99642 H -3.40333 -0.00021 0.01224 H -0.36821 1.41698 -1.75204 H -0.36789 -1.41616 -1.75264 H -2.21837 -0.00047 1.44735 O -1.69729 -1.16506 -0.19902 O -1.69747 1.165 -0.19846 C 1.09397 1.35483 0.10137 C 2.02333 0.70354 -0.70242 C 2.02356 -0.70279 -0.70277 C 1.09446 -1.35482 0.10069 C 0.70331 -0.77089 1.43424 C 0.70309 0.77008 1.43465 H 0.93445 2.4287 0.00881 H 0.93534 -2.4287 0.00759 H -0.28804 -1.16097 1.74092 H 1.42173 1.14175 2.19478 H -0.28836 1.15971 1.74159 H 1.42201 -1.14275 2.19422 H 2.61786 1.24893 -1.4284 H 2.61829 -1.2476 -1.42904 Add virtual bond connecting atoms C10 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C13 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H18 and H7 Dist= 4.29D+00. Add virtual bond connecting atoms H20 and H7 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0976 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4124 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.1444 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.1447 calculate D2E/DX2 analytically ! ! R12 R(7,18) 2.2714 calculate D2E/DX2 analytically ! ! R13 R(7,20) 2.271 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3907 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.5074 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4063 calculate D2E/DX2 analytically ! ! R18 R(11,22) 1.0853 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3907 calculate D2E/DX2 analytically ! ! R20 R(12,23) 1.0853 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5074 calculate D2E/DX2 analytically ! ! R22 R(13,17) 1.0896 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.541 calculate D2E/DX2 analytically ! ! R24 R(14,18) 1.1086 calculate D2E/DX2 analytically ! ! R25 R(14,21) 1.1101 calculate D2E/DX2 analytically ! ! R26 R(15,19) 1.1101 calculate D2E/DX2 analytically ! ! R27 R(15,20) 1.1086 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.9 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.2057 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.2059 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.7399 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.7401 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6729 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.844 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2044 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 107.7663 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.2092 calculate D2E/DX2 analytically ! ! A11 A(5,2,10) 87.8354 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 102.6313 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8493 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2051 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 107.7663 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.2112 calculate D2E/DX2 analytically ! ! A17 A(6,3,13) 87.8204 calculate D2E/DX2 analytically ! ! A18 A(8,3,13) 102.6331 calculate D2E/DX2 analytically ! ! A19 A(1,7,18) 103.8268 calculate D2E/DX2 analytically ! ! A20 A(1,7,20) 103.8313 calculate D2E/DX2 analytically ! ! A21 A(18,7,20) 61.4468 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4022 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4021 calculate D2E/DX2 analytically ! ! A24 A(2,10,11) 95.6283 calculate D2E/DX2 analytically ! ! A25 A(2,10,15) 97.2407 calculate D2E/DX2 analytically ! ! A26 A(2,10,16) 98.0241 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 120.1872 calculate D2E/DX2 analytically ! ! A28 A(11,10,16) 120.6847 calculate D2E/DX2 analytically ! ! A29 A(15,10,16) 114.8023 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 117.9428 calculate D2E/DX2 analytically ! ! A31 A(10,11,22) 121.1544 calculate D2E/DX2 analytically ! ! A32 A(12,11,22) 120.1485 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 117.944 calculate D2E/DX2 analytically ! ! A34 A(11,12,23) 120.1477 calculate D2E/DX2 analytically ! ! A35 A(13,12,23) 121.1542 calculate D2E/DX2 analytically ! ! A36 A(3,13,12) 95.6233 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 97.2311 calculate D2E/DX2 analytically ! ! A38 A(3,13,17) 98.0369 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 120.1887 calculate D2E/DX2 analytically ! ! A40 A(12,13,17) 120.6845 calculate D2E/DX2 analytically ! ! A41 A(14,13,17) 114.8018 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.8079 calculate D2E/DX2 analytically ! ! A43 A(13,14,18) 109.9049 calculate D2E/DX2 analytically ! ! A44 A(13,14,21) 107.9309 calculate D2E/DX2 analytically ! ! A45 A(15,14,18) 110.5895 calculate D2E/DX2 analytically ! ! A46 A(15,14,21) 109.5657 calculate D2E/DX2 analytically ! ! A47 A(18,14,21) 105.7648 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 112.808 calculate D2E/DX2 analytically ! ! A49 A(10,15,19) 107.931 calculate D2E/DX2 analytically ! ! A50 A(10,15,20) 109.9044 calculate D2E/DX2 analytically ! ! A51 A(14,15,19) 109.5661 calculate D2E/DX2 analytically ! ! A52 A(14,15,20) 110.5893 calculate D2E/DX2 analytically ! ! A53 A(19,15,20) 105.7647 calculate D2E/DX2 analytically ! ! A54 A(7,18,14) 122.9862 calculate D2E/DX2 analytically ! ! A55 A(7,20,15) 122.9981 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,18) 148.2504 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,20) -148.2589 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,18) 26.1441 calculate D2E/DX2 analytically ! ! D4 D(8,1,7,20) 89.6348 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,18) -89.6429 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,20) -26.1522 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 119.5009 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -113.8338 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) 3.2799 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -119.5021 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 113.8323 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) -3.2813 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0141 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) -145.7088 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,13) 103.5096 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) 145.7206 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0023 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,13) -110.784 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,6) -103.5003 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,8) 110.7768 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,13) -0.0048 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) 2.0755 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) 155.3169 calculate D2E/DX2 analytically ! ! D24 D(10,2,9,1) -112.0785 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,11) 58.2684 calculate D2E/DX2 analytically ! ! D26 D(3,2,10,15) -63.1877 calculate D2E/DX2 analytically ! ! D27 D(3,2,10,16) -179.6079 calculate D2E/DX2 analytically ! ! D28 D(5,2,10,11) -75.2749 calculate D2E/DX2 analytically ! ! D29 D(5,2,10,15) 163.269 calculate D2E/DX2 analytically ! ! D30 D(5,2,10,16) 46.8488 calculate D2E/DX2 analytically ! ! D31 D(9,2,10,11) 173.4688 calculate D2E/DX2 analytically ! ! D32 D(9,2,10,15) 52.0127 calculate D2E/DX2 analytically ! ! D33 D(9,2,10,16) -64.4076 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) -2.0718 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) -155.3273 calculate D2E/DX2 analytically ! ! D36 D(13,3,8,1) 112.0833 calculate D2E/DX2 analytically ! ! D37 D(2,3,13,12) -58.2589 calculate D2E/DX2 analytically ! ! D38 D(2,3,13,14) 63.1958 calculate D2E/DX2 analytically ! ! D39 D(2,3,13,17) 179.6161 calculate D2E/DX2 analytically ! ! D40 D(6,3,13,12) 75.2841 calculate D2E/DX2 analytically ! ! D41 D(6,3,13,14) -163.2612 calculate D2E/DX2 analytically ! ! D42 D(6,3,13,17) -46.8409 calculate D2E/DX2 analytically ! ! D43 D(8,3,13,12) -173.4608 calculate D2E/DX2 analytically ! ! D44 D(8,3,13,14) -52.0061 calculate D2E/DX2 analytically ! ! D45 D(8,3,13,17) 64.4142 calculate D2E/DX2 analytically ! ! D46 D(1,7,18,14) 69.2955 calculate D2E/DX2 analytically ! ! D47 D(20,7,18,14) -29.1206 calculate D2E/DX2 analytically ! ! D48 D(1,7,20,15) -69.281 calculate D2E/DX2 analytically ! ! D49 D(18,7,20,15) 29.1276 calculate D2E/DX2 analytically ! ! D50 D(2,10,11,12) -66.4689 calculate D2E/DX2 analytically ! ! D51 D(2,10,11,22) 103.595 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,12) 35.2931 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,22) -154.6431 calculate D2E/DX2 analytically ! ! D54 D(16,10,11,12) -169.2708 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,22) 0.7931 calculate D2E/DX2 analytically ! ! D56 D(2,10,15,14) 67.2299 calculate D2E/DX2 analytically ! ! D57 D(2,10,15,19) -171.5768 calculate D2E/DX2 analytically ! ! D58 D(2,10,15,20) -56.6876 calculate D2E/DX2 analytically ! ! D59 D(11,10,15,14) -33.6226 calculate D2E/DX2 analytically ! ! D60 D(11,10,15,19) 87.5707 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,20) -157.54 calculate D2E/DX2 analytically ! ! D62 D(16,10,15,14) 169.5704 calculate D2E/DX2 analytically ! ! D63 D(16,10,15,19) -69.2363 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,20) 45.6529 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) -0.0011 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,23) 170.1679 calculate D2E/DX2 analytically ! ! D67 D(22,11,12,13) -170.1688 calculate D2E/DX2 analytically ! ! D68 D(22,11,12,23) 0.0002 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,3) 66.4585 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,14) -35.2894 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,17) 169.2724 calculate D2E/DX2 analytically ! ! D72 D(23,12,13,3) -103.6066 calculate D2E/DX2 analytically ! ! D73 D(23,12,13,14) 154.6455 calculate D2E/DX2 analytically ! ! D74 D(23,12,13,17) -0.7927 calculate D2E/DX2 analytically ! ! D75 D(3,13,14,15) -67.2258 calculate D2E/DX2 analytically ! ! D76 D(3,13,14,18) 56.6922 calculate D2E/DX2 analytically ! ! D77 D(3,13,14,21) 171.5817 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,15) 33.6153 calculate D2E/DX2 analytically ! ! D79 D(12,13,14,18) 157.5332 calculate D2E/DX2 analytically ! ! D80 D(12,13,14,21) -87.5773 calculate D2E/DX2 analytically ! ! D81 D(17,13,14,15) -169.5758 calculate D2E/DX2 analytically ! ! D82 D(17,13,14,18) -45.6578 calculate D2E/DX2 analytically ! ! D83 D(17,13,14,21) 69.2317 calculate D2E/DX2 analytically ! ! D84 D(13,14,15,10) 0.0042 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,19) -120.2552 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,20) 123.5433 calculate D2E/DX2 analytically ! ! D87 D(18,14,15,10) -123.5355 calculate D2E/DX2 analytically ! ! D88 D(18,14,15,19) 116.205 calculate D2E/DX2 analytically ! ! D89 D(18,14,15,20) 0.0036 calculate D2E/DX2 analytically ! ! D90 D(21,14,15,10) 120.2632 calculate D2E/DX2 analytically ! ! D91 D(21,14,15,19) 0.0037 calculate D2E/DX2 analytically ! ! D92 D(21,14,15,20) -116.1978 calculate D2E/DX2 analytically ! ! D93 D(13,14,18,7) -98.6592 calculate D2E/DX2 analytically ! ! D94 D(15,14,18,7) 26.5405 calculate D2E/DX2 analytically ! ! D95 D(21,14,18,7) 145.0805 calculate D2E/DX2 analytically ! ! D96 D(10,15,20,7) 98.6448 calculate D2E/DX2 analytically ! ! D97 D(14,15,20,7) -26.5545 calculate D2E/DX2 analytically ! ! D98 D(19,15,20,7) -145.095 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 -2.361364 -0.000214 0.359134 2 6 0 -0.628331 0.700676 -0.996062 3 6 0 -0.628254 -0.700199 -0.996422 4 1 0 -3.403326 -0.000210 0.012239 5 1 0 -0.368209 1.416978 -1.752044 6 1 0 -0.367890 -1.416155 -1.752642 7 1 0 -2.218367 -0.000469 1.447346 8 8 0 -1.697293 -1.165063 -0.199021 9 8 0 -1.697467 1.165000 -0.198456 10 6 0 1.093974 1.354834 0.101371 11 6 0 2.023327 0.703541 -0.702416 12 6 0 2.023563 -0.702789 -0.702773 13 6 0 1.094460 -1.354823 0.100687 14 6 0 0.703306 -0.770887 1.434242 15 6 0 0.703085 0.770076 1.434650 16 1 0 0.934454 2.428696 0.008812 17 1 0 0.935337 -2.428697 0.007588 18 1 0 -0.288041 -1.160969 1.740915 19 1 0 1.421729 1.141754 2.194776 20 1 0 -0.288355 1.159708 1.741591 21 1 0 1.422010 -1.142753 2.194220 22 1 0 2.617859 1.248932 -1.428402 23 1 0 2.618287 -1.247601 -1.429041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308941 0.000000 3 C 2.308935 1.400875 0.000000 4 H 1.098190 3.034553 3.034536 0.000000 5 H 3.230816 1.073434 2.262969 3.785902 0.000000 6 H 3.230855 2.263010 1.073430 3.785971 2.833133 7 H 1.097567 2.998343 2.998347 1.861091 3.958325 8 O 1.452378 2.293237 1.412371 2.076550 3.293217 9 O 1.452374 1.412382 2.293236 2.076550 2.060111 10 C 3.720478 2.144438 2.897306 4.697850 2.361565 11 C 4.565925 2.667869 3.014599 5.518565 2.707426 12 C 4.566053 3.014676 2.668027 5.518694 3.363771 13 C 3.720817 2.897575 2.144743 4.698178 3.640727 14 C 3.337963 3.137695 2.772395 4.413668 4.010900 15 C 3.337803 2.772336 3.137560 4.413525 3.423620 16 H 4.109105 2.537345 3.639029 4.971512 2.412699 17 H 4.109666 3.639416 2.537825 4.972079 4.425466 18 H 2.748698 3.327546 2.796617 3.747090 4.342004 19 H 4.357231 3.818212 4.216511 5.417445 4.342466 20 H 2.748449 2.796612 3.327386 3.746880 3.504005 21 H 4.357391 4.216637 3.818329 5.417593 5.032902 22 H 5.435836 3.320429 3.810901 6.315890 3.008253 23 H 5.436034 3.811008 3.320668 6.316098 4.015404 6 7 8 9 10 6 H 0.000000 7 H 3.958327 0.000000 8 O 2.060121 2.082864 0.000000 9 O 3.293270 2.082863 2.330063 0.000000 10 C 3.640438 3.823624 3.772438 2.813908 0.000000 11 C 3.363630 4.807190 4.193817 3.783018 1.390666 12 C 2.707427 4.807311 3.783151 4.193928 2.396789 13 C 2.361579 3.823949 2.814199 3.772778 2.709657 14 C 3.423458 3.021571 2.930153 3.489566 2.539263 15 C 4.010664 3.021388 3.489335 2.930128 1.507438 16 H 4.425121 4.232080 4.459192 2.926926 1.089584 17 H 2.412893 4.232617 2.927490 4.459683 3.788016 18 H 3.503775 2.271366 2.397782 3.340325 3.305652 19 H 5.032668 3.887624 4.558505 3.931601 2.129594 20 H 4.341781 2.271021 3.340006 2.397792 2.153887 21 H 4.342374 3.887799 3.931686 4.558701 3.274991 22 H 4.015285 5.763680 5.095026 4.487967 2.161862 23 H 3.008385 5.763867 4.488206 5.095166 3.382064 11 12 13 14 15 11 C 0.000000 12 C 1.406330 0.000000 13 C 2.396796 1.390658 0.000000 14 C 2.912336 2.512877 1.507432 0.000000 15 C 2.512870 2.912314 2.539257 1.540963 0.000000 16 H 2.160474 3.390975 3.788015 3.510358 2.199447 17 H 3.390980 2.160465 1.089584 2.199435 3.510355 18 H 3.845606 3.394857 2.153889 1.108594 2.192046 19 H 2.991266 3.487167 3.274937 2.180078 1.110128 20 H 3.394869 3.845618 3.305693 2.192043 1.108593 21 H 3.487246 2.991321 2.129588 1.110129 2.180072 22 H 1.085346 2.165396 3.382070 3.992482 3.477460 23 H 2.165391 1.085349 2.161854 3.477470 3.992461 16 17 18 19 20 16 H 0.000000 17 H 4.857393 0.000000 18 H 4.168977 2.471479 0.000000 19 H 2.583040 4.215269 2.903762 0.000000 20 H 2.471460 4.169033 2.320677 1.769205 0.000000 21 H 4.215325 2.582995 1.769207 2.284507 2.903713 22 H 2.508242 4.291608 4.929143 3.817019 4.301499 23 H 4.291605 2.508229 4.301496 4.502535 4.929159 21 22 23 21 H 0.000000 22 H 4.502622 0.000000 23 H 3.817079 2.496533 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361364 -0.000214 0.359134 2 6 0 -0.628331 0.700676 -0.996062 3 6 0 -0.628254 -0.700199 -0.996422 4 1 0 -3.403326 -0.000209 0.012239 5 1 0 -0.368209 1.416978 -1.752044 6 1 0 -0.367890 -1.416155 -1.752642 7 1 0 -2.218367 -0.000469 1.447346 8 8 0 -1.697293 -1.165063 -0.199021 9 8 0 -1.697467 1.165000 -0.198456 10 6 0 1.093974 1.354834 0.101371 11 6 0 2.023327 0.703541 -0.702416 12 6 0 2.023563 -0.702789 -0.702773 13 6 0 1.094460 -1.354823 0.100687 14 6 0 0.703306 -0.770887 1.434242 15 6 0 0.703085 0.770076 1.434650 16 1 0 0.934454 2.428696 0.008812 17 1 0 0.935337 -2.428697 0.007588 18 1 0 -0.288041 -1.160969 1.740915 19 1 0 1.421729 1.141754 2.194776 20 1 0 -0.288355 1.159708 1.741591 21 1 0 1.422010 -1.142753 2.194220 22 1 0 2.617859 1.248932 -1.428402 23 1 0 2.618287 -1.247601 -1.429041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999940 1.0977666 1.0231557 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.462331352312 -0.000403575838 0.678664720644 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.462331352312 -0.000403575838 0.678664720644 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.462331352312 -0.000403575838 0.678664720644 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.462331352312 -0.000403575838 0.678664720644 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.187373358021 1.324085967556 -1.882284575738 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.187373358021 1.324085967556 -1.882284575738 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.187373358021 1.324085967556 -1.882284575738 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.187373358021 1.324085967556 -1.882284575738 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.187228338868 -1.323184128877 -1.882964877146 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.187228338868 -1.323184128877 -1.882964877146 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.187228338868 -1.323184128877 -1.882964877146 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.187228338868 -1.323184128877 -1.882964877146 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -6.431354173184 -0.000395652654 0.023128173777 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -6.431354173184 -0.000395652654 0.023128173777 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.695813766457 2.677700485053 -3.310883517129 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.695813766457 2.677700485053 -3.310883517129 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.695211934310 -2.676144983099 -3.312013573356 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.695211934310 -2.676144983099 -3.312013573356 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -4.192106184577 -0.000885505995 2.735087375164 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -4.192106184577 -0.000885505995 2.735087375164 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.207419436762 -2.201649404169 -0.376095369057 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.207419436762 -2.201649404169 -0.376095369057 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.207419436762 -2.201649404169 -0.376095369057 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.207419436762 -2.201649404169 -0.376095369057 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.207747434498 2.201531538262 -0.375027673791 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.207747434498 2.201531538262 -0.375027673791 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.207747434498 2.201531538262 -0.375027673791 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.207747434498 2.201531538262 -0.375027673791 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.067311637978 2.560264833059 0.191563243453 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.067311637978 2.560264833059 0.191563243453 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.067311637978 2.560264833059 0.191563243453 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.067311637978 2.560264833059 0.191563243453 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.823534061056 1.329499105883 -1.327374055721 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 3.823534061056 1.329499105883 -1.327374055721 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 3.823534061056 1.329499105883 -1.327374055721 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.823534061056 1.329499105883 -1.327374055721 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 3.823979544757 -1.328079446661 -1.328048687950 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 3.823979544757 -1.328079446661 -1.328048687950 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 3.823979544757 -1.328079446661 -1.328048687950 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 3.823979544757 -1.328079446661 -1.328048687950 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 2.068229097558 -2.560244811168 0.190270670778 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 2.068229097558 -2.560244811168 0.190270670778 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 2.068229097558 -2.560244811168 0.190270670778 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 2.068229097558 -2.560244811168 0.190270670778 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.329055365924 -1.456765555284 2.710324403919 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 1.329055365924 -1.456765555284 2.710324403919 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 1.329055365924 -1.456765555284 2.710324403919 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.329055365924 -1.456765555284 2.710324403919 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 1.328638275184 1.455232495703 2.711095412181 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 1.328638275184 1.455232495703 2.711095412181 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 1.328638275184 1.455232495703 2.711095412181 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 1.328638275184 1.455232495703 2.711095412181 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 1.765862900692 4.589569973341 0.016652082319 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 1.765862900692 4.589569973341 0.016652082319 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 1.767529830678 -4.589572516763 0.014339057533 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 1.767529830678 -4.589572516763 0.014339057533 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -0.544319103110 -2.193913358068 3.289852386269 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -0.544319103110 -2.193913358068 3.289852386269 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 2.686678752167 2.157601874077 4.147525378667 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 2.686678752167 2.157601874077 4.147525378667 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.544911665785 2.191530614928 3.291129841135 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.544911665785 2.191530614928 3.291129841135 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.687208966526 -2.159490704681 4.146474690937 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.687208966526 -2.159490704681 4.146474690937 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.947036908966 2.360138523370 -2.699288772030 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.947036908966 2.360138523370 -2.699288772030 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.947844838940 -2.357625128491 -2.700496307029 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.947844838940 -2.357625128491 -2.700496307029 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4844963357 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481859266 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-01 2.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-02 4.27D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-06 2.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-09 1.06D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.25D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17043 -10.29326 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40648 -0.39956 Alpha occ. eigenvalues -- -0.38838 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00072 0.01775 0.08053 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30957 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47592 0.49324 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54441 0.55283 0.56183 0.57468 Alpha virt. eigenvalues -- 0.60549 0.61899 0.63677 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74505 0.77134 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95260 1.00792 1.01483 1.02673 Alpha virt. eigenvalues -- 1.03801 1.09769 1.09868 1.12962 1.18740 Alpha virt. eigenvalues -- 1.18864 1.22327 1.23677 1.28178 1.29232 Alpha virt. eigenvalues -- 1.37840 1.37964 1.42828 1.44446 1.45098 Alpha virt. eigenvalues -- 1.48260 1.50277 1.51870 1.53106 1.62212 Alpha virt. eigenvalues -- 1.64706 1.66556 1.71388 1.73663 1.77196 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85594 1.86279 1.89938 Alpha virt. eigenvalues -- 1.91559 1.93142 1.96921 1.98777 1.99393 Alpha virt. eigenvalues -- 2.00536 2.02754 2.03239 2.05746 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15872 2.16378 2.21803 2.24015 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30434 2.31426 2.32075 Alpha virt. eigenvalues -- 2.38542 2.40984 2.41150 2.44512 2.45768 Alpha virt. eigenvalues -- 2.48406 2.52542 2.54761 2.59562 2.62921 Alpha virt. eigenvalues -- 2.67331 2.69126 2.69856 2.70412 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83400 2.84917 2.85995 2.94540 Alpha virt. eigenvalues -- 3.11852 3.14239 4.01453 4.14536 4.14961 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37381 4.41236 4.46799 Alpha virt. eigenvalues -- 4.51205 4.67790 4.94098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17043 -10.29326 -10.24124 -10.24071 1 1 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 2 2S 0.00013 0.00023 0.04855 -0.00060 0.00000 3 2PX 0.00008 0.00015 0.00076 0.00006 0.00000 4 2PY -0.00034 0.00019 0.00000 0.00000 0.00013 5 2PZ -0.00009 -0.00015 -0.00052 -0.00005 0.00000 6 3S -0.00138 -0.00241 -0.01409 0.00255 0.00001 7 3PX -0.00025 -0.00043 -0.00091 0.00117 0.00001 8 3PY 0.00091 -0.00052 0.00000 0.00000 0.00010 9 3PZ 0.00023 0.00040 0.00027 -0.00089 0.00000 10 4XX 0.00007 0.00012 -0.00870 0.00008 0.00000 11 4YY 0.00022 0.00038 -0.00878 -0.00001 0.00000 12 4ZZ 0.00006 0.00010 -0.00871 -0.00004 0.00000 13 4XY -0.00016 0.00009 0.00000 0.00000 0.00000 14 4XZ -0.00006 -0.00010 0.00003 -0.00022 0.00000 15 4YZ 0.00015 -0.00009 0.00000 0.00000 0.00002 16 2 C 1S -0.00001 0.00001 -0.00014 0.70514 -0.69939 17 2S 0.00001 0.00027 -0.00042 0.03486 -0.03577 18 2PX 0.00011 -0.00023 -0.00001 -0.00033 0.00027 19 2PY -0.00002 0.00015 0.00013 0.00018 0.00017 20 2PZ -0.00007 0.00018 0.00001 0.00059 -0.00071 21 3S 0.00072 -0.00204 0.00097 -0.00805 0.02198 22 3PX -0.00062 0.00085 -0.00065 -0.00011 -0.00052 23 3PY 0.00018 -0.00069 -0.00051 -0.00063 -0.00572 24 3PZ 0.00057 -0.00071 0.00076 -0.00114 0.00433 25 4XX -0.00007 0.00013 0.00006 -0.00639 0.00604 26 4YY -0.00012 0.00007 -0.00004 -0.00641 0.00569 27 4ZZ -0.00004 0.00006 -0.00005 -0.00634 0.00593 28 4XY 0.00001 -0.00009 0.00004 -0.00008 -0.00006 29 4XZ 0.00004 -0.00008 -0.00016 -0.00016 0.00012 30 4YZ 0.00001 0.00008 0.00000 -0.00011 0.00002 31 3 C 1S 0.00001 0.00000 -0.00014 0.69901 0.70552 32 2S 0.00023 0.00014 -0.00042 0.03455 0.03607 33 2PX -0.00025 -0.00003 -0.00001 -0.00033 -0.00027 34 2PY -0.00014 -0.00005 -0.00013 -0.00018 0.00017 35 2PZ 0.00019 0.00003 0.00001 0.00059 0.00072 36 3S -0.00212 -0.00042 0.00097 -0.00785 -0.02204 37 3PX 0.00105 -0.00011 -0.00065 -0.00011 0.00052 38 3PY 0.00069 0.00020 0.00051 0.00069 -0.00572 39 3PZ -0.00090 0.00013 0.00076 -0.00110 -0.00435 40 4XX 0.00014 0.00001 0.00006 -0.00633 -0.00609 41 4YY 0.00012 -0.00007 -0.00004 -0.00636 -0.00574 42 4ZZ 0.00007 -0.00001 -0.00005 -0.00628 -0.00599 43 4XY 0.00008 0.00004 -0.00004 0.00008 -0.00005 44 4XZ -0.00009 0.00000 -0.00016 -0.00016 -0.00012 45 4YZ -0.00007 -0.00005 0.00000 0.00011 0.00002 46 4 H 1S 0.00009 0.00015 -0.00018 -0.00010 0.00000 47 2S 0.00006 0.00010 0.00246 0.00002 0.00000 48 5 H 1S 0.00002 0.00013 0.00006 -0.00022 0.00016 49 2S 0.00007 0.00009 0.00033 0.00146 -0.00017 50 6 H 1S 0.00010 0.00008 0.00006 -0.00022 -0.00016 51 2S 0.00005 0.00011 0.00033 0.00145 0.00018 52 7 H 1S 0.00006 0.00010 -0.00008 -0.00011 0.00000 53 2S 0.00011 0.00019 0.00274 0.00000 0.00000 54 8 O 1S 0.95778 0.26102 -0.00008 -0.00005 -0.00016 55 2S 0.02479 0.00683 -0.00007 -0.00002 -0.00050 56 2PX 0.00019 0.00005 0.00008 -0.00008 -0.00004 57 2PY 0.00083 0.00022 0.00000 0.00003 -0.00003 58 2PZ -0.00014 -0.00002 -0.00006 0.00006 0.00002 59 3S 0.01265 0.00326 0.00167 0.00068 0.00466 60 3PX 0.00041 0.00001 -0.00058 0.00050 0.00093 61 3PY 0.00033 0.00018 -0.00011 -0.00053 0.00056 62 3PZ -0.00014 -0.00002 0.00044 -0.00018 -0.00017 63 4XX -0.00793 -0.00213 -0.00017 -0.00020 -0.00038 64 4YY -0.00800 -0.00221 -0.00050 -0.00006 -0.00044 65 4ZZ -0.00793 -0.00213 -0.00007 -0.00015 -0.00042 66 4XY 0.00002 -0.00001 0.00018 -0.00006 -0.00013 67 4XZ 0.00004 0.00003 0.00018 0.00029 0.00034 68 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 69 9 O 1S -0.26100 0.95779 -0.00008 -0.00005 0.00016 70 2S -0.00669 0.02483 -0.00007 -0.00003 0.00050 71 2PX -0.00005 0.00019 0.00008 -0.00008 0.00004 72 2PY 0.00024 -0.00083 0.00000 -0.00003 -0.00003 73 2PZ 0.00005 -0.00013 -0.00006 0.00006 -0.00002 74 3S -0.00360 0.01255 0.00167 0.00072 -0.00465 75 3PX -0.00020 0.00035 -0.00058 0.00050 -0.00092 76 3PY 0.00001 -0.00037 0.00011 0.00052 0.00057 77 3PZ 0.00005 -0.00013 0.00044 -0.00018 0.00017 78 4XX 0.00219 -0.00792 -0.00017 -0.00020 0.00037 79 4YY 0.00215 -0.00801 -0.00050 -0.00007 0.00044 80 4ZZ 0.00219 -0.00791 -0.00007 -0.00015 0.00042 81 4XY 0.00001 -0.00001 -0.00018 0.00006 -0.00013 82 4XZ 0.00001 0.00005 0.00018 0.00029 -0.00034 83 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 84 10 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 85 2S 0.00007 -0.00013 0.00018 -0.00047 0.00108 86 2PX 0.00000 -0.00005 -0.00003 0.00004 0.00002 87 2PY 0.00001 0.00001 -0.00006 0.00007 -0.00013 88 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 89 3S -0.00083 0.00113 -0.00118 0.00190 -0.00513 90 3PX 0.00003 0.00026 0.00025 -0.00103 0.00110 91 3PY 0.00039 -0.00051 0.00082 -0.00045 0.00183 92 3PZ -0.00008 -0.00034 -0.00040 -0.00009 0.00005 93 4XX -0.00002 0.00004 0.00005 -0.00003 0.00008 94 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 95 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 96 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 97 4XZ 0.00002 -0.00001 0.00004 0.00010 -0.00015 98 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 99 11 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 100 2S -0.00006 0.00011 -0.00008 -0.00018 0.00011 101 2PX 0.00000 0.00001 0.00001 0.00007 -0.00004 102 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 103 2PZ 0.00000 -0.00003 0.00001 0.00001 0.00003 104 3S 0.00079 -0.00119 0.00029 0.00046 0.00133 105 3PX -0.00037 0.00047 -0.00030 -0.00004 -0.00070 106 3PY -0.00024 -0.00002 -0.00026 0.00012 -0.00044 107 3PZ 0.00027 -0.00027 0.00022 -0.00008 0.00075 108 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 109 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 110 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 111 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 112 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 113 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 114 12 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 115 2S 0.00013 0.00001 -0.00008 -0.00017 -0.00011 116 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 117 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 118 2PZ -0.00002 -0.00001 0.00001 0.00001 -0.00003 119 3S -0.00143 0.00008 0.00029 0.00047 -0.00133 120 3PX 0.00059 -0.00008 -0.00030 -0.00004 0.00070 121 3PY -0.00011 0.00022 0.00026 -0.00012 -0.00044 122 3PZ -0.00037 0.00009 0.00022 -0.00007 -0.00075 123 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 124 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 125 4ZZ 0.00004 0.00001 -0.00003 -0.00011 -0.00005 126 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 127 4XZ 0.00003 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147 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 148 2PZ -0.00006 -0.00001 0.00002 0.00021 0.00029 149 3S -0.00040 0.00064 0.00078 -0.00016 0.00023 150 3PX -0.00001 -0.00012 -0.00010 -0.00061 -0.00159 151 3PY -0.00038 0.00008 0.00001 0.00020 0.00098 152 3PZ 0.00057 -0.00019 -0.00057 -0.00026 -0.00039 153 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00012 154 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 155 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 156 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 157 4XZ 0.00004 0.00000 -0.00003 0.00001 0.00000 158 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 159 15 C 1S -0.00002 0.00000 -0.00004 -0.00011 0.00015 160 2S -0.00009 0.00000 -0.00010 -0.00016 0.00035 161 2PX 0.00004 -0.00003 0.00009 0.00013 -0.00014 162 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 163 2PZ 0.00002 -0.00005 0.00002 0.00021 -0.00029 164 3S 0.00075 -0.00002 0.00078 -0.00016 -0.00023 165 3PX -0.00010 -0.00007 -0.00010 -0.00062 0.00159 166 3PY -0.00026 0.00029 -0.00001 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173 4YZ 0.00772 174 16 H 1S 0.53364 175 2S 0.33920 176 17 H 1S 0.53364 177 2S 0.33921 178 18 H 1S 0.52755 179 2S 0.32789 180 19 H 1S 0.52593 181 2S 0.33047 182 20 H 1S 0.52756 183 2S 0.32789 184 21 H 1S 0.52593 185 2S 0.33048 186 22 H 1S 0.53332 187 2S 0.35120 188 23 H 1S 0.53332 189 2S 0.35120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680553 -0.052126 -0.052126 0.364829 0.005572 0.005572 2 C -0.052126 4.956501 0.452995 0.003055 0.382446 -0.039909 3 C -0.052126 0.452995 4.956463 0.003054 -0.039909 0.382443 4 H 0.364829 0.003055 0.003054 0.610359 0.000111 0.000111 5 H 0.005572 0.382446 -0.039909 0.000111 0.551260 -0.001042 6 H 0.005572 -0.039909 0.382443 0.000111 -0.001042 0.551234 7 H 0.357228 0.005197 0.005198 -0.062044 -0.000368 -0.000368 8 O 0.246433 -0.032249 0.209178 -0.037522 0.002415 -0.037951 9 O 0.246436 0.209159 -0.032244 -0.037522 -0.037955 0.002415 10 C 0.000315 0.159115 -0.011950 -0.000132 -0.031327 0.001795 11 C -0.000148 -0.034467 -0.033005 0.000013 -0.006346 0.002521 12 C -0.000148 -0.032988 -0.034426 0.000013 0.002519 -0.006344 13 C 0.000315 -0.011944 0.159076 -0.000132 0.001795 -0.031314 14 C -0.000420 -0.018627 -0.009646 0.000098 0.000292 0.001366 15 C -0.000419 -0.009655 -0.018636 0.000098 0.001368 0.000292 16 H -0.000094 -0.014280 0.001870 0.000001 -0.001372 -0.000049 17 H -0.000093 0.001867 -0.014266 0.000001 -0.000049 -0.001368 18 H -0.000779 0.001399 -0.012456 0.000316 -0.000069 0.000687 19 H -0.000022 0.002674 0.000377 -0.000002 -0.000098 0.000006 20 H -0.000779 -0.012451 0.001399 0.000316 0.000686 -0.000069 21 H -0.000022 0.000377 0.002674 -0.000002 0.000006 -0.000098 22 H 0.000000 0.001182 -0.000002 0.000000 0.000553 0.000003 23 H 0.000000 -0.000001 0.001182 0.000000 0.000003 0.000552 7 8 9 10 11 12 1 C 0.357228 0.246433 0.246436 0.000315 -0.000148 -0.000148 2 C 0.005197 -0.032249 0.209159 0.159115 -0.034467 -0.032988 3 C 0.005198 0.209178 -0.032244 -0.011950 -0.033005 -0.034426 4 H -0.062044 -0.037522 -0.037522 -0.000132 0.000013 0.000013 5 H -0.000368 0.002415 -0.037955 -0.031327 -0.006346 0.002519 6 H -0.000368 -0.037951 0.002415 0.001795 0.002521 -0.006344 7 H 0.641499 -0.047735 -0.047738 0.000909 -0.000070 -0.000070 8 O -0.047735 8.238457 -0.040234 -0.000632 0.000993 0.001071 9 O -0.047738 -0.040234 8.238497 -0.021073 0.001073 0.000992 10 C 0.000909 -0.000632 -0.021073 5.029728 0.511376 -0.044481 11 C -0.000070 0.000993 0.001073 0.511376 4.926734 0.551141 12 C -0.000070 0.001071 0.000992 -0.044481 0.551141 4.926638 13 C 0.000908 -0.021062 -0.000630 -0.023857 -0.044491 0.511416 14 C 0.000556 -0.007168 0.001086 -0.035365 -0.030721 -0.021562 15 C 0.000555 0.001088 -0.007167 0.375292 -0.021556 -0.030722 16 H 0.000011 -0.000023 0.001400 0.363140 -0.041430 0.007152 17 H 0.000011 0.001398 -0.000023 0.000206 0.007152 -0.041432 18 H -0.001634 0.016357 -0.000046 0.001752 0.000943 0.003917 19 H 0.000046 -0.000035 0.000097 -0.038345 -0.006112 0.002114 20 H -0.001634 -0.000047 0.016355 -0.034008 0.003918 0.000943 21 H 0.000046 0.000097 -0.000035 0.002050 0.002113 -0.006111 22 H 0.000000 0.000002 -0.000032 -0.053714 0.368705 -0.050673 23 H 0.000000 -0.000032 0.000002 0.006255 -0.050676 0.368703 13 14 15 16 17 18 1 C 0.000315 -0.000420 -0.000419 -0.000094 -0.000093 -0.000779 2 C -0.011944 -0.018627 -0.009655 -0.014280 0.001867 0.001399 3 C 0.159076 -0.009646 -0.018636 0.001870 -0.014266 -0.012456 4 H -0.000132 0.000098 0.000098 0.000001 0.000001 0.000316 5 H 0.001795 0.000292 0.001368 -0.001372 -0.000049 -0.000069 6 H -0.031314 0.001366 0.000292 -0.000049 -0.001368 0.000687 7 H 0.000908 0.000556 0.000555 0.000011 0.000011 -0.001634 8 O -0.021062 -0.007168 0.001088 -0.000023 0.001398 0.016357 9 O -0.000630 0.001086 -0.007167 0.001400 -0.000023 -0.000046 10 C -0.023857 -0.035365 0.375292 0.363140 0.000206 0.001752 11 C -0.044491 -0.030721 -0.021556 -0.041430 0.007152 0.000943 12 C 0.511416 -0.021562 -0.030722 0.007152 -0.041432 0.003917 13 C 5.029719 0.375300 -0.035368 0.000206 0.363142 -0.034006 14 C 0.375300 5.061493 0.339174 0.005444 -0.050003 0.352022 15 C -0.035368 0.339174 5.061514 -0.050001 0.005444 -0.030480 16 H 0.000206 0.005444 -0.050001 0.610284 -0.000004 -0.000175 17 H 0.363142 -0.050003 0.005444 -0.000004 0.610288 -0.000702 18 H -0.034006 0.352022 -0.030480 -0.000175 -0.000702 0.608712 19 H 0.002049 -0.032921 0.372524 -0.000811 -0.000125 0.004663 20 H 0.001753 -0.030484 0.352021 -0.000702 -0.000175 -0.014025 21 H -0.038351 0.372525 -0.032924 -0.000125 -0.000811 -0.040777 22 H 0.006255 -0.000188 0.005456 -0.007466 -0.000136 0.000016 23 H -0.053713 0.005456 -0.000188 -0.000136 -0.007466 -0.000192 19 20 21 22 23 1 C -0.000022 -0.000779 -0.000022 0.000000 0.000000 2 C 0.002674 -0.012451 0.000377 0.001182 -0.000001 3 C 0.000377 0.001399 0.002674 -0.000002 0.001182 4 H -0.000002 0.000316 -0.000002 0.000000 0.000000 5 H -0.000098 0.000686 0.000006 0.000553 0.000003 6 H 0.000006 -0.000069 -0.000098 0.000003 0.000552 7 H 0.000046 -0.001634 0.000046 0.000000 0.000000 8 O -0.000035 -0.000047 0.000097 0.000002 -0.000032 9 O 0.000097 0.016355 -0.000035 -0.000032 0.000002 10 C -0.038345 -0.034008 0.002050 -0.053714 0.006255 11 C -0.006112 0.003918 0.002113 0.368705 -0.050676 12 C 0.002114 0.000943 -0.006111 -0.050673 0.368703 13 C 0.002049 0.001753 -0.038351 0.006255 -0.053713 14 C -0.032921 -0.030484 0.372525 -0.000188 0.005456 15 C 0.372524 0.352021 -0.032924 0.005456 -0.000188 16 H -0.000811 -0.000702 -0.000125 -0.007466 -0.000136 17 H -0.000125 -0.000175 -0.000811 -0.000136 -0.007466 18 H 0.004663 -0.014025 -0.040777 0.000016 -0.000192 19 H 0.604319 -0.040773 -0.013179 -0.000043 0.000006 20 H -0.040773 0.608716 0.004663 -0.000192 0.000016 21 H -0.013179 0.004663 0.604334 0.000006 -0.000043 22 H -0.000043 -0.000192 0.000006 0.622242 -0.007451 23 H 0.000006 0.000016 -0.000043 -0.007451 0.622244 Mulliken charges: 1 1 C 0.199925 2 C 0.082732 3 C 0.082757 4 H 0.154985 5 H 0.169508 6 H 0.169515 7 H 0.149496 8 O -0.492800 9 O -0.492812 10 C -0.157047 11 C -0.107662 12 C -0.107660 13 C -0.157063 14 C -0.277707 15 C -0.277709 16 H 0.127158 17 H 0.127143 18 H 0.144556 19 H 0.143592 20 H 0.144551 21 H 0.143586 22 H 0.115477 23 H 0.115479 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504406 2 C 0.252240 3 C 0.252271 8 O -0.492800 9 O -0.492812 10 C -0.029889 11 C 0.007815 12 C 0.007819 13 C -0.029920 14 C 0.010435 15 C 0.010434 APT charges: 1 1 C -0.539852 2 C -0.365230 3 C -0.365263 4 H 0.630623 5 H 0.518006 6 H 0.517979 7 H 0.319929 8 O -0.345458 9 O -0.345483 10 C -0.592987 11 C -0.484316 12 C -0.484262 13 C -0.593030 14 C -0.861220 15 C -0.861199 16 H 0.460210 17 H 0.460275 18 H 0.334920 19 H 0.546155 20 H 0.334916 21 H 0.546154 22 H 0.584556 23 H 0.584577 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410700 2 C 0.152775 3 C 0.152716 8 O -0.345458 9 O -0.345483 10 C -0.132777 11 C 0.100240 12 C 0.100315 13 C -0.132756 14 C 0.019854 15 C 0.019872 Electronic spatial extent (au): = 1390.8828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= 0.0000 Z= -0.2097 Tot= 0.3744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8582 YY= -66.1587 ZZ= -61.7278 XY= 0.0003 XZ= -2.6012 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2766 YY= -1.5772 ZZ= 2.8538 XY= 0.0003 XZ= -2.6012 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8801 YYY= 0.0041 ZZZ= -2.9508 XYY= 5.2693 XXY= -0.0046 XXZ= 1.4971 XZZ= -3.9424 YZZ= -0.0013 YYZ= -5.0903 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6263 YYYY= -454.7228 ZZZZ= -407.1598 XXXY= 0.0084 XXXZ= -19.5314 YYYX= -0.0031 YYYZ= -0.0027 ZZZX= 0.3711 ZZZY= 0.0069 XXYY= -253.5565 XXZZ= -216.4383 YYZZ= -137.9531 XXYZ= -0.0064 YYXZ= -3.5025 ZZXY= -0.0016 N-N= 6.604844963357D+02 E-N=-2.486022829170D+03 KE= 4.958092938154D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170438 29.026853 2 O -19.170431 29.026947 3 O -10.293255 15.889667 4 O -10.241241 15.882511 5 O -10.240713 15.893946 6 O -10.188200 15.891503 7 O -10.188175 15.884983 8 O -10.180509 15.882656 9 O -10.180312 15.889292 10 O -10.166793 15.876190 11 O -10.166281 15.886106 12 O -1.088070 2.283566 13 O -0.999383 2.767638 14 O -0.835078 1.394709 15 O -0.760555 1.677524 16 O -0.734137 1.497487 17 O -0.732309 1.513679 18 O -0.641313 1.900748 19 O -0.612374 1.610841 20 O -0.599430 1.542424 21 O -0.587120 1.401545 22 O -0.527540 1.247174 23 O -0.511449 1.103904 24 O -0.493561 1.049519 25 O -0.470949 1.359522 26 O -0.443154 1.027673 27 O -0.442929 1.608563 28 O -0.434991 1.690185 29 O -0.406477 1.392581 30 O -0.399563 1.219049 31 O -0.388384 1.811905 32 O -0.385878 1.223220 33 O -0.372177 1.422838 34 O -0.355785 1.385064 35 O -0.347158 2.473926 36 O -0.324462 1.482259 37 O -0.317520 1.405684 38 O -0.313658 1.774048 39 O -0.279441 1.502652 40 O -0.202589 1.352033 41 O -0.183875 1.752036 42 V 0.000720 1.510718 43 V 0.017749 1.637740 44 V 0.080533 0.954772 45 V 0.107050 1.041182 46 V 0.113913 1.991224 47 V 0.120987 0.961811 48 V 0.125969 1.514437 49 V 0.132781 1.334238 50 V 0.144507 1.273719 51 V 0.146384 1.254327 52 V 0.164469 1.925199 53 V 0.168395 1.646515 54 V 0.175842 1.299150 55 V 0.191581 1.262924 56 V 0.192282 1.997625 57 V 0.203074 1.233106 58 V 0.228768 1.228879 59 V 0.235371 1.167255 60 V 0.242940 1.427151 61 V 0.252968 1.464699 62 V 0.309575 1.689251 63 V 0.313853 1.508015 64 V 0.327887 1.919235 65 V 0.358488 2.545284 66 V 0.437475 1.981440 67 V 0.471553 1.808786 68 V 0.475921 1.813628 69 V 0.493244 1.677227 70 V 0.513319 2.067447 71 V 0.522677 1.954739 72 V 0.542350 2.475970 73 V 0.544414 1.920794 74 V 0.552827 1.951823 75 V 0.561826 2.277055 76 V 0.574677 2.142283 77 V 0.605493 2.269755 78 V 0.618991 1.980514 79 V 0.636768 1.989861 80 V 0.646219 2.490561 81 V 0.677811 2.473501 82 V 0.688268 2.500699 83 V 0.708621 2.479214 84 V 0.722637 2.480949 85 V 0.745054 2.569162 86 V 0.771343 2.526781 87 V 0.778568 2.228387 88 V 0.801051 2.668535 89 V 0.807647 2.458811 90 V 0.816148 2.575273 91 V 0.834041 2.514379 92 V 0.850863 2.703752 93 V 0.851670 2.261163 94 V 0.856992 2.778632 95 V 0.881763 2.805971 96 V 0.882712 2.626997 97 V 0.888647 2.727780 98 V 0.893901 2.460827 99 V 0.896012 2.577727 100 V 0.914000 2.683299 101 V 0.924717 2.584004 102 V 0.941921 2.582441 103 V 0.952604 2.695562 104 V 1.007921 2.239715 105 V 1.014829 2.432100 106 V 1.026735 2.835729 107 V 1.038007 2.336628 108 V 1.097694 3.176099 109 V 1.098680 2.941504 110 V 1.129617 2.461336 111 V 1.187398 2.701470 112 V 1.188638 3.037378 113 V 1.223268 2.411701 114 V 1.236772 2.496373 115 V 1.281785 2.619676 116 V 1.292322 2.575547 117 V 1.378404 2.658480 118 V 1.379635 2.833243 119 V 1.428280 2.612280 120 V 1.444459 2.590116 121 V 1.450982 2.632988 122 V 1.482599 2.611952 123 V 1.502772 2.854223 124 V 1.518704 2.815005 125 V 1.531057 2.760469 126 V 1.622123 2.793494 127 V 1.647057 2.764980 128 V 1.665563 2.877700 129 V 1.713884 2.911131 130 V 1.736631 2.905691 131 V 1.771962 2.929451 132 V 1.775580 3.074905 133 V 1.795620 3.099240 134 V 1.855943 3.224052 135 V 1.862792 3.107673 136 V 1.899384 3.317378 137 V 1.915589 3.229650 138 V 1.931424 3.860240 139 V 1.969212 3.391287 140 V 1.987766 3.402537 141 V 1.993930 3.617231 142 V 2.005364 3.415541 143 V 2.027537 3.666191 144 V 2.032390 3.533122 145 V 2.057461 3.452219 146 V 2.104197 3.471009 147 V 2.128636 3.540892 148 V 2.158721 3.709429 149 V 2.163784 3.695921 150 V 2.218026 3.479203 151 V 2.240146 3.498011 152 V 2.258256 3.596285 153 V 2.270195 3.522908 154 V 2.304344 3.965423 155 V 2.314257 3.629570 156 V 2.320750 3.612388 157 V 2.385418 3.744557 158 V 2.409839 3.826031 159 V 2.411495 3.714461 160 V 2.445116 3.898489 161 V 2.457676 3.856349 162 V 2.484057 3.901013 163 V 2.525422 3.951402 164 V 2.547608 4.030045 165 V 2.595618 4.300130 166 V 2.629211 4.423049 167 V 2.673308 4.227677 168 V 2.691265 4.250905 169 V 2.698561 4.367713 170 V 2.704119 4.335364 171 V 2.737005 4.261342 172 V 2.756527 4.301584 173 V 2.834004 4.415724 174 V 2.849173 4.641333 175 V 2.859952 4.635442 176 V 2.945400 4.770588 177 V 3.118517 4.888331 178 V 3.142394 4.867288 179 V 4.014533 10.856240 180 V 4.145356 10.684786 181 V 4.149610 10.153373 182 V 4.251756 10.325602 183 V 4.276315 10.302882 184 V 4.373814 10.564897 185 V 4.412362 10.414575 186 V 4.467987 10.422185 187 V 4.512052 10.458612 188 V 4.677898 10.784228 189 V 4.940976 11.864910 Total kinetic energy from orbitals= 4.958092938154D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.532 0.002 175.151 -1.194 0.007 128.428 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 0.021050268 0.000006732 -0.021554095 2 6 -0.001345693 0.021192288 0.022365837 3 6 -0.001351651 -0.021216010 0.022350443 4 1 -0.000673445 -0.000002256 0.008315538 5 1 -0.003591198 -0.005361579 -0.009555063 6 1 -0.003596672 0.005367653 -0.009555271 7 1 -0.007453651 -0.000000741 -0.001846338 8 8 -0.007534461 0.017449270 -0.001523320 9 8 -0.007536174 -0.017450578 -0.001530997 10 6 -0.019797600 -0.001088635 -0.007034200 11 6 0.018763875 -0.018666054 0.000430882 12 6 0.018749138 0.018673794 0.000437065 13 6 -0.019790598 0.001093167 -0.007021060 14 6 -0.000890710 -0.008986100 0.012533497 15 6 -0.000895443 0.008979350 0.012537807 16 1 0.004469585 0.000255540 0.000204991 17 1 0.004461052 -0.000252613 0.000198041 18 1 0.008482428 0.000241232 -0.003087865 19 1 -0.004647490 -0.001710453 -0.004547684 20 1 0.008483944 -0.000236439 -0.003087396 21 1 -0.004648029 0.001711322 -0.004544845 22 1 -0.000353318 0.000823435 -0.002243366 23 1 -0.000354156 -0.000822326 -0.002242600 ------------------------------------------------------------------- Cartesian Forces: Max 0.022365837 RMS 0.010072586 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015309622 RMS 0.003643841 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 --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01590 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02912 0.03108 0.03317 0.03320 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05785 0.06217 0.06466 Eigenvalues --- 0.08243 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15492 0.16231 Eigenvalues --- 0.16924 0.18887 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29849 0.30386 Eigenvalues --- 0.31018 0.32082 0.33255 0.33973 0.35162 Eigenvalues --- 0.35182 0.36042 0.36146 0.38801 0.38925 Eigenvalues --- 0.40717 0.40994 0.43345 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D23 1 0.55209 0.55203 0.18644 -0.18642 0.13882 D35 R5 D15 D19 D53 1 -0.13882 -0.13840 -0.11767 0.11767 -0.11476 RFO step: Lambda0=4.425079376D-03 Lambda=-1.42195538D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191636 RMS(Int)= 0.00050436 Iteration 2 RMS(Cart)= 0.00052622 RMS(Int)= 0.00021435 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R2 2.07410 -0.00234 0.00000 -0.00114 -0.00142 2.07269 R3 2.74460 -0.01322 0.00000 -0.03750 -0.03754 2.70705 R4 2.74459 -0.01322 0.00000 -0.03750 -0.03755 2.70704 R5 2.64727 0.00404 0.00000 -0.01760 -0.01705 2.63022 R6 2.02850 0.00228 0.00000 0.00377 0.00377 2.03227 R7 2.66902 -0.00857 0.00000 -0.02611 -0.02631 2.64271 R8 4.05240 0.00080 0.00000 0.17511 0.17527 4.22768 R9 2.02849 0.00228 0.00000 0.00378 0.00378 2.03226 R10 2.66899 -0.00857 0.00000 -0.02611 -0.02631 2.64268 R11 4.05298 0.00080 0.00000 0.17505 0.17522 4.22820 R12 4.29226 0.00202 0.00000 0.05761 0.05767 4.34993 R13 4.29161 0.00202 0.00000 0.05767 0.05773 4.34934 R14 2.62798 0.01531 0.00000 -0.00359 -0.00383 2.62415 R15 2.84864 0.00304 0.00000 0.00834 0.00847 2.85711 R16 2.05902 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R17 2.65758 -0.01365 0.00000 -0.00166 -0.00218 2.65539 R18 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R19 2.62796 0.01531 0.00000 -0.00358 -0.00383 2.62413 R20 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R21 2.84863 0.00304 0.00000 0.00834 0.00847 2.85710 R22 2.05902 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R23 2.91200 0.00339 0.00000 0.02077 0.02070 2.93270 R24 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R25 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08327 R26 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R27 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 A1 2.02284 -0.00537 0.00000 -0.05678 -0.05658 1.96626 A2 1.88855 0.00115 0.00000 0.01769 0.01732 1.90587 A3 1.88855 0.00115 0.00000 0.01769 0.01733 1.90588 A4 1.89787 -0.00030 0.00000 0.00783 0.00759 1.90546 A5 1.89787 -0.00031 0.00000 0.00782 0.00759 1.90546 A6 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A7 2.30111 -0.00510 0.00000 -0.03761 -0.03740 2.26371 A8 1.90598 -0.00242 0.00000 -0.00155 -0.00170 1.90427 A9 1.88088 -0.00062 0.00000 -0.00866 -0.00861 1.87227 A10 1.94097 0.00390 0.00000 0.03388 0.03379 1.97475 A11 1.53302 0.00303 0.00000 0.00497 0.00430 1.53732 A12 1.79125 0.00538 0.00000 0.01994 0.01979 1.81104 A13 2.30121 -0.00510 0.00000 -0.03763 -0.03742 2.26378 A14 1.90599 -0.00242 0.00000 -0.00154 -0.00170 1.90429 A15 1.88088 -0.00063 0.00000 -0.00869 -0.00864 1.87224 A16 1.94100 0.00390 0.00000 0.03389 0.03379 1.97479 A17 1.53275 0.00303 0.00000 0.00502 0.00435 1.53711 A18 1.79129 0.00538 0.00000 0.01994 0.01979 1.81107 A19 1.81212 -0.00011 0.00000 -0.00102 -0.00104 1.81108 A20 1.81220 -0.00011 0.00000 -0.00101 -0.00103 1.81117 A21 1.07245 -0.00008 0.00000 -0.00572 -0.00590 1.06655 A22 1.87452 0.00011 0.00000 -0.00453 -0.00453 1.87000 A23 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A24 1.66903 0.00668 0.00000 0.03131 0.03109 1.70011 A25 1.69717 -0.00309 0.00000 -0.03398 -0.03405 1.66312 A26 1.71084 0.00004 0.00000 0.00504 0.00554 1.71639 A27 2.09766 -0.00051 0.00000 0.00062 0.00112 2.09878 A28 2.10635 -0.00134 0.00000 -0.01237 -0.01279 2.09355 A29 2.00368 0.00024 0.00000 0.01006 0.01000 2.01368 A30 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A31 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A32 2.09699 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A33 2.05851 -0.00022 0.00000 0.00588 0.00565 2.06416 A34 2.09697 -0.00005 0.00000 -0.00221 -0.00236 2.09461 A35 2.11454 -0.00009 0.00000 -0.00849 -0.00857 2.10597 A36 1.66894 0.00668 0.00000 0.03132 0.03109 1.70003 A37 1.69700 -0.00309 0.00000 -0.03396 -0.03402 1.66298 A38 1.71107 0.00004 0.00000 0.00498 0.00549 1.71655 A39 2.09769 -0.00051 0.00000 0.00062 0.00112 2.09881 A40 2.10634 -0.00134 0.00000 -0.01237 -0.01279 2.09355 A41 2.00367 0.00024 0.00000 0.01007 0.01002 2.01368 A42 1.96887 -0.00116 0.00000 -0.00095 -0.00131 1.96756 A43 1.91820 -0.00015 0.00000 0.00338 0.00377 1.92197 A44 1.88375 0.00038 0.00000 -0.00509 -0.00512 1.87863 A45 1.93015 0.00093 0.00000 0.00725 0.00706 1.93721 A46 1.91228 0.00040 0.00000 -0.00331 -0.00302 1.90926 A47 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A48 1.96887 -0.00115 0.00000 -0.00094 -0.00131 1.96756 A49 1.88375 0.00038 0.00000 -0.00509 -0.00513 1.87862 A50 1.91819 -0.00015 0.00000 0.00339 0.00378 1.92197 A51 1.91229 0.00040 0.00000 -0.00331 -0.00303 1.90926 A52 1.93015 0.00093 0.00000 0.00724 0.00706 1.93721 A53 1.84594 -0.00035 0.00000 -0.00170 -0.00182 1.84412 A54 2.14651 -0.00067 0.00000 0.00472 0.00486 2.15137 A55 2.14672 -0.00067 0.00000 0.00470 0.00484 2.15156 D1 2.58746 0.00006 0.00000 0.00314 0.00324 2.59069 D2 -2.58761 -0.00006 0.00000 -0.00312 -0.00322 -2.59083 D3 0.45630 0.00257 0.00000 0.01374 0.01389 0.47019 D4 1.56442 0.00246 0.00000 0.00748 0.00743 1.57185 D5 -1.56456 -0.00246 0.00000 -0.00746 -0.00742 -1.57198 D6 -0.45644 -0.00257 0.00000 -0.01372 -0.01387 -0.47031 D7 2.08568 0.00575 0.00000 0.05534 0.05566 2.14135 D8 -1.98677 -0.00038 0.00000 0.00156 0.00165 -1.98512 D9 0.05724 0.00152 0.00000 0.02047 0.02051 0.07775 D10 -2.08571 -0.00575 0.00000 -0.05535 -0.05567 -2.14137 D11 1.98675 0.00038 0.00000 -0.00156 -0.00165 1.98509 D12 -0.05727 -0.00152 0.00000 -0.02048 -0.02051 -0.07778 D13 0.00025 0.00000 0.00000 -0.00004 -0.00004 0.00021 D14 -2.54310 0.00576 0.00000 -0.00382 -0.00376 -2.54685 D15 1.80658 0.00098 0.00000 -0.02193 -0.02162 1.78496 D16 2.54330 -0.00576 0.00000 0.00377 0.00371 2.54701 D17 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D18 -1.93354 -0.00478 0.00000 -0.01812 -0.01787 -1.95142 D19 -1.80642 -0.00098 0.00000 0.02190 0.02159 -1.78483 D20 1.93342 0.00478 0.00000 0.01812 0.01787 1.95129 D21 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00008 D22 0.03622 0.00082 0.00000 0.01266 0.01257 0.04879 D23 2.71079 -0.00650 0.00000 -0.00814 -0.00839 2.70240 D24 -1.95614 -0.00009 0.00000 0.01347 0.01344 -1.94270 D25 1.01698 -0.00249 0.00000 -0.01743 -0.01718 0.99980 D26 -1.10283 -0.00276 0.00000 -0.01805 -0.01765 -1.12049 D27 -3.13475 -0.00233 0.00000 -0.02200 -0.02169 3.12675 D28 -1.31379 0.00195 0.00000 0.02336 0.02342 -1.29037 D29 2.84958 0.00168 0.00000 0.02274 0.02295 2.87253 D30 0.81767 0.00211 0.00000 0.01879 0.01892 0.83658 D31 3.02760 -0.00298 0.00000 -0.01345 -0.01351 3.01409 D32 0.90779 -0.00326 0.00000 -0.01407 -0.01398 0.89381 D33 -1.12412 -0.00283 0.00000 -0.01802 -0.01801 -1.14214 D34 -0.03616 -0.00082 0.00000 -0.01265 -0.01256 -0.04872 D35 -2.71097 0.00651 0.00000 0.00817 0.00842 -2.70255 D36 1.95622 0.00009 0.00000 -0.01349 -0.01346 1.94276 D37 -1.01681 0.00249 0.00000 0.01742 0.01717 -0.99964 D38 1.10298 0.00276 0.00000 0.01805 0.01765 1.12063 D39 3.13489 0.00234 0.00000 0.02200 0.02169 -3.12661 D40 1.31395 -0.00195 0.00000 -0.02337 -0.02343 1.29053 D41 -2.84945 -0.00168 0.00000 -0.02274 -0.02295 -2.87240 D42 -0.81753 -0.00210 0.00000 -0.01879 -0.01892 -0.83645 D43 -3.02746 0.00298 0.00000 0.01345 0.01351 -3.01395 D44 -0.90768 0.00326 0.00000 0.01408 0.01399 -0.89369 D45 1.12424 0.00283 0.00000 0.01802 0.01802 1.14226 D46 1.20943 0.00071 0.00000 0.02210 0.02219 1.23163 D47 -0.50825 0.00079 0.00000 0.02370 0.02384 -0.48441 D48 -1.20918 -0.00071 0.00000 -0.02209 -0.02219 -1.23137 D49 0.50837 -0.00079 0.00000 -0.02371 -0.02384 0.48453 D50 -1.16010 0.00334 0.00000 0.01123 0.01153 -1.14857 D51 1.80807 0.00098 0.00000 -0.02037 -0.02023 1.78785 D52 0.61598 0.00369 0.00000 -0.00942 -0.00924 0.60674 D53 -2.69903 0.00133 0.00000 -0.04101 -0.04100 -2.74003 D54 -2.95433 -0.00061 0.00000 -0.01159 -0.01130 -2.96563 D55 0.01384 -0.00297 0.00000 -0.04319 -0.04306 -0.02922 D56 1.17338 0.00264 0.00000 0.02739 0.02696 1.20035 D57 -2.99458 0.00267 0.00000 0.01914 0.01886 -2.97572 D58 -0.98938 0.00238 0.00000 0.01610 0.01584 -0.97354 D59 -0.58682 -0.00322 0.00000 0.01119 0.01101 -0.57581 D60 1.52840 -0.00320 0.00000 0.00294 0.00290 1.53130 D61 -2.74959 -0.00349 0.00000 -0.00010 -0.00011 -2.74970 D62 2.95956 0.00120 0.00000 0.01837 0.01822 2.97778 D63 -1.20840 0.00123 0.00000 0.01011 0.01011 -1.19829 D64 0.79679 0.00094 0.00000 0.00708 0.00710 0.80389 D65 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D66 2.96999 -0.00234 0.00000 -0.03192 -0.03219 2.93780 D67 -2.97001 0.00234 0.00000 0.03191 0.03218 -2.93782 D68 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D69 1.15992 -0.00333 0.00000 -0.01118 -0.01148 1.14844 D70 -0.61592 -0.00369 0.00000 0.00943 0.00925 -0.60666 D71 2.95436 0.00061 0.00000 0.01158 0.01128 2.96564 D72 -1.80828 -0.00098 0.00000 0.02040 0.02026 -1.78802 D73 2.69907 -0.00134 0.00000 0.04101 0.04099 2.74007 D74 -0.01383 0.00297 0.00000 0.04315 0.04302 0.02919 D75 -1.17331 -0.00265 0.00000 -0.02741 -0.02698 -1.20029 D76 0.98947 -0.00238 0.00000 -0.01612 -0.01587 0.97360 D77 2.99467 -0.00267 0.00000 -0.01916 -0.01888 2.97578 D78 0.58670 0.00322 0.00000 -0.01119 -0.01101 0.57569 D79 2.74947 0.00349 0.00000 0.00009 0.00011 2.74958 D80 -1.52851 0.00320 0.00000 -0.00294 -0.00291 -1.53142 D81 -2.95966 -0.00120 0.00000 -0.01834 -0.01819 -2.97785 D82 -0.79688 -0.00093 0.00000 -0.00705 -0.00708 -0.80395 D83 1.20832 -0.00122 0.00000 -0.01009 -0.01009 1.19823 D84 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00007 D85 -2.09885 0.00001 0.00000 0.00937 0.00942 -2.08943 D86 2.15624 -0.00034 0.00000 0.00919 0.00935 2.16558 D87 -2.15610 0.00034 0.00000 -0.00919 -0.00935 -2.16545 D88 2.02816 0.00035 0.00000 0.00018 0.00008 2.02824 D89 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D90 2.09899 -0.00001 0.00000 -0.00937 -0.00942 2.08957 D91 0.00006 0.00000 0.00000 0.00000 0.00000 0.00007 D92 -2.02803 -0.00034 0.00000 -0.00017 -0.00007 -2.02810 D93 -1.72193 0.00041 0.00000 -0.02538 -0.02540 -1.74733 D94 0.46322 -0.00052 0.00000 -0.01904 -0.01930 0.44392 D95 2.53213 0.00023 0.00000 -0.02016 -0.02025 2.51188 D96 1.72168 -0.00041 0.00000 0.02540 0.02542 1.74709 D97 -0.46346 0.00052 0.00000 0.01905 0.01931 -0.44416 D98 -2.53239 -0.00023 0.00000 0.02017 0.02027 -2.51212 Item Value Threshold Converged? Maximum Force 0.015310 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121724 0.001800 NO RMS Displacement 0.031919 0.001200 NO Predicted change in Energy=-4.923142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384145 -0.000227 0.350402 2 6 0 -0.689571 0.696146 -1.003194 3 6 0 -0.689501 -0.695706 -1.003552 4 1 0 -3.445396 -0.000242 0.067182 5 1 0 -0.419337 1.383327 -1.785055 6 1 0 -0.419054 -1.382516 -1.785661 7 1 0 -2.236889 -0.000477 1.437290 8 8 0 -1.746746 -1.153744 -0.211030 9 8 0 -1.746917 1.153648 -0.210474 10 6 0 1.134992 1.360237 0.108098 11 6 0 2.072424 0.702968 -0.677736 12 6 0 2.072642 -0.702206 -0.678099 13 6 0 1.135457 -1.360200 0.107408 14 6 0 0.710127 -0.776356 1.435603 15 6 0 0.709914 0.775562 1.436014 16 1 0 0.998867 2.436065 0.006786 17 1 0 0.999695 -2.436020 0.005533 18 1 0 -0.275520 -1.170707 1.724099 19 1 0 1.412778 1.141505 2.202430 20 1 0 -0.275824 1.169481 1.724787 21 1 0 1.413042 -1.142506 2.201875 22 1 0 2.656529 1.247088 -1.415886 23 1 0 2.656928 -1.245754 -1.416529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277880 0.000000 3 C 2.277872 1.391852 0.000000 4 H 1.098392 3.037306 3.037284 0.000000 5 H 3.214790 1.075432 2.237435 3.808159 0.000000 6 H 3.214820 2.237469 1.075427 3.808208 2.765843 7 H 1.096818 2.972446 2.972450 1.826933 3.949927 8 O 1.432510 2.273155 1.398448 2.072047 3.267461 9 O 1.432505 1.398461 2.273150 2.072048 2.072325 10 C 3.780728 2.237190 2.965037 4.778340 2.449592 11 C 4.627371 2.781112 3.112985 5.612107 2.810323 12 C 4.627477 3.113020 2.781259 5.612214 3.432894 13 C 3.781027 2.965252 2.237467 4.778631 3.677736 14 C 3.369652 3.174136 2.813350 4.443343 4.038881 15 C 3.369511 2.813290 3.174031 4.443216 3.466969 16 H 4.183105 2.626443 3.698562 5.068600 2.516000 17 H 4.183587 3.698867 2.626848 5.069088 4.450537 18 H 2.775494 3.330871 2.799480 3.763439 4.342573 19 H 4.376093 3.859305 4.251263 5.428141 4.394902 20 H 2.775278 2.799484 3.330748 3.763255 3.519279 21 H 4.376229 4.251363 3.859414 5.428268 5.062910 22 H 5.484885 3.416173 3.891065 6.402250 3.100935 23 H 5.485052 3.891128 3.416386 6.402425 4.063408 6 7 8 9 10 6 H 0.000000 7 H 3.949933 0.000000 8 O 2.072333 2.070562 0.000000 9 O 3.267501 2.070556 2.307392 0.000000 10 C 3.677510 3.871418 3.837494 2.906814 0.000000 11 C 3.432813 4.851634 4.272149 3.874121 1.388638 12 C 2.810350 4.851738 3.874244 4.272224 2.398117 13 C 2.449635 3.871711 2.907081 3.837780 2.720437 14 C 3.466846 3.047441 2.981618 3.531508 2.551040 15 C 4.038695 3.047275 3.531310 2.981591 1.511919 16 H 4.450272 4.295718 4.524662 3.038277 1.089128 17 H 2.516168 4.296194 3.038762 4.525070 3.800052 18 H 3.519074 2.301884 2.430951 3.363065 3.317632 19 H 5.062722 3.899953 4.590812 3.975666 2.123966 20 H 4.342401 2.301572 3.362793 2.430967 2.154176 21 H 4.394840 3.900105 3.975738 4.590979 3.274895 22 H 4.063343 5.800221 5.157955 4.566408 2.156479 23 H 3.101069 5.800383 4.566622 5.158057 3.381119 11 12 13 14 15 11 C 0.000000 12 C 1.405174 0.000000 13 C 2.398129 1.388631 0.000000 14 C 2.917269 2.515886 1.511913 0.000000 15 C 2.515879 2.917242 2.551031 1.551918 0.000000 16 H 2.150516 3.386857 3.800054 3.527681 2.209855 17 H 3.386865 2.150507 1.089128 2.209850 3.527678 18 H 3.846078 3.391743 2.154171 1.100110 2.200462 19 H 2.987106 3.483122 3.274836 2.181727 1.102418 20 H 3.391758 3.846085 3.317667 2.200456 1.100109 21 H 3.483206 2.987170 2.123966 1.102419 2.181723 22 H 1.087248 2.164485 3.381129 4.001723 3.484965 23 H 2.164481 1.087250 2.156468 3.484971 4.001698 16 17 18 19 20 16 H 0.000000 17 H 4.872085 0.000000 18 H 4.193093 2.486094 0.000000 19 H 2.582258 4.218493 2.902667 0.000000 20 H 2.486082 4.193140 2.340188 1.755079 0.000000 21 H 4.218546 2.582237 1.755080 2.284012 2.902614 22 H 2.487067 4.281450 4.929721 3.827567 4.297504 23 H 4.281446 2.487049 4.297491 4.510407 4.929732 21 22 23 21 H 0.000000 22 H 4.510500 0.000000 23 H 3.827630 2.492842 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373379 -0.000166 0.384076 2 6 0 -0.698460 0.696122 -0.993808 3 6 0 -0.698421 -0.695729 -0.994113 4 1 0 -3.438598 -0.000171 0.116167 5 1 0 -0.439500 1.383269 -1.779507 6 1 0 -0.439277 -1.382575 -1.780009 7 1 0 -2.210488 -0.000376 1.468731 8 8 0 -1.744152 -1.153717 -0.186432 9 8 0 -1.744273 1.153675 -0.185963 10 6 0 1.141929 1.360222 0.091068 11 6 0 2.067936 0.702905 -0.708158 12 6 0 2.068123 -0.702269 -0.708469 13 6 0 1.142333 -1.360215 0.090479 14 6 0 0.736184 -0.776311 1.424637 15 6 0 0.736005 0.775607 1.424991 16 1 0 1.004379 2.436049 -0.008315 17 1 0 1.005099 -2.436037 -0.009389 18 1 0 -0.245213 -1.170632 1.727313 19 1 0 1.449840 1.141566 2.181191 20 1 0 -0.245464 1.169556 1.727913 21 1 0 1.450054 -1.142445 2.180722 22 1 0 2.641360 1.246985 -1.454663 23 1 0 2.641704 -1.245857 -1.455214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063139 1.0591818 0.9899391 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.2952272705 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\exo\exo TS opt freq B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000020 -0.006234 0.000008 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486814952 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007246704 0.000002535 -0.007829898 2 6 0.000814378 0.009538309 0.009113734 3 6 0.000814702 -0.009549123 0.009107118 4 1 -0.000424346 -0.000000909 0.003739086 5 1 -0.001632546 -0.002787776 -0.004248287 6 1 -0.001636246 0.002790527 -0.004248705 7 1 -0.003955306 -0.000001475 0.000138150 8 8 -0.004059214 0.005741875 -0.001397180 9 8 -0.004060141 -0.005741961 -0.001400265 10 6 -0.008636454 -0.000583472 -0.003671381 11 6 0.008256587 -0.006039496 0.001197585 12 6 0.008251096 0.006041846 0.001198549 13 6 -0.008632656 0.000586727 -0.003664996 14 6 0.000206528 -0.002876029 0.004851444 15 6 0.000204321 0.002873336 0.004852837 16 1 0.002388635 0.000225774 0.000483536 17 1 0.002383984 -0.000224394 0.000479753 18 1 0.003322114 -0.000539469 -0.001797751 19 1 -0.001505342 -0.000581735 -0.001407763 20 1 0.003323256 0.000542583 -0.001797408 21 1 -0.001505671 0.000581961 -0.001406652 22 1 -0.000582023 0.000240534 -0.001145899 23 1 -0.000582360 -0.000240170 -0.001145607 ------------------------------------------------------------------- Cartesian Forces: Max 0.009549123 RMS 0.004098661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005747683 RMS 0.001407787 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 --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02290 0.02358 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04729 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05631 0.06218 0.06465 Eigenvalues --- 0.08240 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15490 0.16235 Eigenvalues --- 0.16921 0.18900 0.23090 0.23912 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29835 0.30385 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35162 Eigenvalues --- 0.35183 0.36042 0.36146 0.38801 0.38924 Eigenvalues --- 0.40714 0.40993 0.43289 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D23 1 -0.55581 -0.55575 -0.18266 0.18264 -0.14312 D35 R5 D15 D19 D53 1 0.14312 0.13456 0.11440 -0.11440 0.11013 RFO step: Lambda0=7.644421154D-04 Lambda=-3.68581051D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02750847 RMS(Int)= 0.00035325 Iteration 2 RMS(Cart)= 0.00034701 RMS(Int)= 0.00016650 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R2 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R3 2.70705 -0.00401 0.00000 -0.01494 -0.01506 2.69199 R4 2.70704 -0.00401 0.00000 -0.01494 -0.01505 2.69199 R5 2.63022 0.00240 0.00000 -0.00818 -0.00776 2.62246 R6 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R7 2.64271 -0.00220 0.00000 -0.01145 -0.01145 2.63126 R8 4.22768 0.00084 0.00000 0.12831 0.12845 4.35612 R9 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R10 2.64268 -0.00220 0.00000 -0.01144 -0.01143 2.63125 R11 4.22820 0.00084 0.00000 0.12812 0.12826 4.35646 R12 4.34993 0.00153 0.00000 0.07372 0.07371 4.42364 R13 4.34934 0.00153 0.00000 0.07392 0.07392 4.42326 R14 2.62415 0.00575 0.00000 -0.00474 -0.00487 2.61927 R15 2.85711 0.00125 0.00000 0.00508 0.00513 2.86224 R16 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R17 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R18 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R19 2.62413 0.00575 0.00000 -0.00474 -0.00486 2.61927 R20 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R21 2.85710 0.00125 0.00000 0.00509 0.00513 2.86223 R22 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R23 2.93270 0.00133 0.00000 0.01205 0.01197 2.94467 R24 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R25 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R26 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R27 2.07891 -0.00229 0.00000 -0.00845 -0.00845 2.07045 A1 1.96626 -0.00221 0.00000 -0.04331 -0.04327 1.92298 A2 1.90587 0.00048 0.00000 0.01018 0.01010 1.91597 A3 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A4 1.90546 -0.00010 0.00000 0.01090 0.01094 1.91641 A5 1.90546 -0.00011 0.00000 0.01090 0.01095 1.91640 A6 1.87259 0.00166 0.00000 0.00327 0.00293 1.87552 A7 2.26371 -0.00235 0.00000 -0.03649 -0.03631 2.22740 A8 1.90427 -0.00096 0.00000 -0.00063 -0.00087 1.90341 A9 1.87227 -0.00033 0.00000 -0.00652 -0.00651 1.86577 A10 1.97475 0.00161 0.00000 0.02146 0.02098 1.99573 A11 1.53732 0.00144 0.00000 0.00828 0.00779 1.54510 A12 1.81104 0.00233 0.00000 0.03136 0.03129 1.84233 A13 2.26378 -0.00235 0.00000 -0.03653 -0.03635 2.22743 A14 1.90429 -0.00095 0.00000 -0.00064 -0.00088 1.90342 A15 1.87224 -0.00033 0.00000 -0.00652 -0.00650 1.86574 A16 1.97479 0.00161 0.00000 0.02145 0.02096 1.99575 A17 1.53711 0.00144 0.00000 0.00839 0.00790 1.54501 A18 1.81107 0.00233 0.00000 0.03136 0.03129 1.84236 A19 1.81108 -0.00015 0.00000 -0.00276 -0.00275 1.80833 A20 1.81117 -0.00015 0.00000 -0.00278 -0.00277 1.80840 A21 1.06655 -0.00019 0.00000 -0.00781 -0.00789 1.05866 A22 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86683 A23 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86683 A24 1.70011 0.00292 0.00000 0.02260 0.02247 1.72258 A25 1.66312 -0.00130 0.00000 -0.02534 -0.02531 1.63782 A26 1.71639 0.00018 0.00000 0.01637 0.01659 1.73298 A27 2.09878 -0.00030 0.00000 0.00093 0.00117 2.09995 A28 2.09355 -0.00069 0.00000 -0.01167 -0.01210 2.08145 A29 2.01368 0.00020 0.00000 0.00482 0.00492 2.01860 A30 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06747 A31 2.10598 -0.00008 0.00000 -0.00658 -0.00681 2.09917 A32 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A33 2.06416 -0.00015 0.00000 0.00345 0.00333 2.06749 A34 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A35 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A36 1.70003 0.00292 0.00000 0.02262 0.02250 1.72253 A37 1.66298 -0.00130 0.00000 -0.02530 -0.02526 1.63772 A38 1.71655 0.00018 0.00000 0.01629 0.01651 1.73307 A39 2.09881 -0.00030 0.00000 0.00093 0.00116 2.09997 A40 2.09355 -0.00069 0.00000 -0.01167 -0.01210 2.08145 A41 2.01368 0.00020 0.00000 0.00482 0.00492 2.01861 A42 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A43 1.92197 -0.00001 0.00000 -0.00742 -0.00717 1.91480 A44 1.87863 0.00009 0.00000 -0.00032 -0.00036 1.87827 A45 1.93721 0.00030 0.00000 0.01025 0.01012 1.94733 A46 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A47 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A48 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96726 A49 1.87862 0.00009 0.00000 -0.00033 -0.00036 1.87826 A50 1.92197 -0.00001 0.00000 -0.00741 -0.00716 1.91481 A51 1.90926 0.00015 0.00000 -0.00233 -0.00217 1.90710 A52 1.93721 0.00030 0.00000 0.01026 0.01012 1.94733 A53 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A54 2.15137 0.00000 0.00000 0.00513 0.00495 2.15632 A55 2.15156 0.00000 0.00000 0.00506 0.00489 2.15645 D1 2.59069 0.00012 0.00000 0.00450 0.00454 2.59523 D2 -2.59083 -0.00012 0.00000 -0.00446 -0.00449 -2.59532 D3 0.47019 0.00106 0.00000 0.01265 0.01269 0.48288 D4 1.57185 0.00082 0.00000 0.00369 0.00366 1.57551 D5 -1.57198 -0.00081 0.00000 -0.00365 -0.00362 -1.57560 D6 -0.47031 -0.00105 0.00000 -0.01261 -0.01265 -0.48296 D7 2.14135 0.00278 0.00000 0.06251 0.06257 2.20392 D8 -1.98512 0.00028 0.00000 0.02240 0.02242 -1.96270 D9 0.07775 0.00102 0.00000 0.04307 0.04323 0.12099 D10 -2.14137 -0.00278 0.00000 -0.06250 -0.06256 -2.20393 D11 1.98509 -0.00028 0.00000 -0.02239 -0.02241 1.96268 D12 -0.07778 -0.00102 0.00000 -0.04305 -0.04322 -0.12101 D13 0.00021 0.00000 0.00000 -0.00012 -0.00012 0.00008 D14 -2.54685 0.00262 0.00000 0.02018 0.02004 -2.52682 D15 1.78496 0.00053 0.00000 -0.01264 -0.01260 1.77236 D16 2.54701 -0.00262 0.00000 -0.02028 -0.02014 2.52687 D17 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D18 -1.95142 -0.00209 0.00000 -0.03280 -0.03262 -1.98403 D19 -1.78483 -0.00053 0.00000 0.01253 0.01250 -1.77233 D20 1.95129 0.00209 0.00000 0.03284 0.03266 1.98395 D21 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D22 0.04879 0.00057 0.00000 0.02683 0.02685 0.07564 D23 2.70240 -0.00288 0.00000 -0.00994 -0.01045 2.69195 D24 -1.94270 0.00021 0.00000 0.01919 0.01912 -1.92358 D25 0.99980 -0.00104 0.00000 -0.01177 -0.01163 0.98816 D26 -1.12049 -0.00101 0.00000 -0.01168 -0.01144 -1.13193 D27 3.12675 -0.00097 0.00000 -0.01418 -0.01385 3.11290 D28 -1.29037 0.00100 0.00000 0.02564 0.02569 -1.26468 D29 2.87253 0.00103 0.00000 0.02574 0.02588 2.89841 D30 0.83658 0.00107 0.00000 0.02323 0.02347 0.86005 D31 3.01409 -0.00118 0.00000 -0.00077 -0.00085 3.01324 D32 0.89381 -0.00115 0.00000 -0.00067 -0.00066 0.89315 D33 -1.14214 -0.00111 0.00000 -0.00318 -0.00307 -1.14521 D34 -0.04872 -0.00057 0.00000 -0.02686 -0.02688 -0.07560 D35 -2.70255 0.00288 0.00000 0.01003 0.01054 -2.69200 D36 1.94276 -0.00021 0.00000 -0.01922 -0.01915 1.92361 D37 -0.99964 0.00104 0.00000 0.01173 0.01159 -0.98804 D38 1.12063 0.00101 0.00000 0.01165 0.01141 1.13204 D39 -3.12661 0.00097 0.00000 0.01415 0.01382 -3.11278 D40 1.29053 -0.00100 0.00000 -0.02568 -0.02573 1.26480 D41 -2.87240 -0.00103 0.00000 -0.02576 -0.02591 -2.89831 D42 -0.83645 -0.00107 0.00000 -0.02326 -0.02350 -0.85994 D43 -3.01395 0.00118 0.00000 0.00074 0.00082 -3.01314 D44 -0.89369 0.00115 0.00000 0.00065 0.00064 -0.89305 D45 1.14226 0.00111 0.00000 0.00316 0.00305 1.14531 D46 1.23163 0.00048 0.00000 0.02840 0.02840 1.26003 D47 -0.48441 0.00060 0.00000 0.03147 0.03146 -0.45296 D48 -1.23137 -0.00048 0.00000 -0.02845 -0.02845 -1.25983 D49 0.48453 -0.00060 0.00000 -0.03150 -0.03149 0.45305 D50 -1.14857 0.00144 0.00000 0.00819 0.00830 -1.14027 D51 1.78785 0.00026 0.00000 -0.02881 -0.02880 1.75905 D52 0.60674 0.00163 0.00000 -0.00760 -0.00748 0.59926 D53 -2.74003 0.00045 0.00000 -0.04460 -0.04458 -2.78461 D54 -2.96563 -0.00042 0.00000 -0.02215 -0.02187 -2.98750 D55 -0.02922 -0.00160 0.00000 -0.05915 -0.05897 -0.08818 D56 1.20035 0.00110 0.00000 0.01958 0.01936 1.21971 D57 -2.97572 0.00110 0.00000 0.01637 0.01622 -2.95950 D58 -0.97354 0.00100 0.00000 0.01189 0.01181 -0.96173 D59 -0.57581 -0.00147 0.00000 0.00836 0.00824 -0.56758 D60 1.53130 -0.00147 0.00000 0.00515 0.00510 1.53640 D61 -2.74970 -0.00157 0.00000 0.00066 0.00068 -2.74902 D62 2.97778 0.00069 0.00000 0.02613 0.02612 3.00390 D63 -1.19829 0.00070 0.00000 0.02292 0.02298 -1.17531 D64 0.80389 0.00059 0.00000 0.01844 0.01856 0.82246 D65 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D66 2.93780 -0.00118 0.00000 -0.03712 -0.03728 2.90052 D67 -2.93782 0.00118 0.00000 0.03713 0.03729 -2.90053 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D69 1.14844 -0.00144 0.00000 -0.00813 -0.00825 1.14019 D70 -0.60666 -0.00163 0.00000 0.00759 0.00747 -0.59920 D71 2.96564 0.00042 0.00000 0.02214 0.02185 2.98750 D72 -1.78802 -0.00025 0.00000 0.02887 0.02885 -1.75917 D73 2.74007 -0.00045 0.00000 0.04458 0.04457 2.78463 D74 0.02919 0.00160 0.00000 0.05913 0.05895 0.08814 D75 -1.20029 -0.00110 0.00000 -0.01962 -0.01940 -1.21969 D76 0.97360 -0.00100 0.00000 -0.01193 -0.01185 0.96175 D77 2.97578 -0.00111 0.00000 -0.01641 -0.01627 2.95951 D78 0.57569 0.00147 0.00000 -0.00833 -0.00821 0.56748 D79 2.74958 0.00157 0.00000 -0.00065 -0.00066 2.74892 D80 -1.53142 0.00147 0.00000 -0.00513 -0.00508 -1.53650 D81 -2.97785 -0.00069 0.00000 -0.02610 -0.02609 -3.00394 D82 -0.80395 -0.00059 0.00000 -0.01842 -0.01854 -0.82250 D83 1.19823 -0.00069 0.00000 -0.02290 -0.02296 1.17527 D84 0.00007 0.00000 0.00000 -0.00001 -0.00002 0.00005 D85 -2.08943 0.00004 0.00000 0.00207 0.00212 -2.08731 D86 2.16558 -0.00007 0.00000 -0.00201 -0.00193 2.16366 D87 -2.16545 0.00007 0.00000 0.00200 0.00191 -2.16354 D88 2.02824 0.00011 0.00000 0.00408 0.00404 2.03228 D89 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00006 D90 2.08957 -0.00004 0.00000 -0.00209 -0.00214 2.08743 D91 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D92 -2.02810 -0.00011 0.00000 -0.00409 -0.00405 -2.03215 D93 -1.74733 -0.00017 0.00000 -0.02728 -0.02732 -1.77465 D94 0.44392 -0.00046 0.00000 -0.02546 -0.02569 0.41824 D95 2.51188 -0.00020 0.00000 -0.02306 -0.02317 2.48871 D96 1.74709 0.00017 0.00000 0.02735 0.02739 1.77448 D97 -0.44416 0.00046 0.00000 0.02552 0.02574 -0.41841 D98 -2.51212 0.00020 0.00000 0.02312 0.02323 -2.48889 Item Value Threshold Converged? Maximum Force 0.005748 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.117798 0.001800 NO RMS Displacement 0.027467 0.001200 NO Predicted change in Energy=-1.623338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415284 -0.000264 0.342069 2 6 0 -0.731491 0.694069 -1.002611 3 6 0 -0.731400 -0.693678 -1.002966 4 1 0 -3.488946 -0.000294 0.109516 5 1 0 -0.455232 1.351705 -1.809491 6 1 0 -0.454996 -1.350893 -1.810135 7 1 0 -2.263310 -0.000517 1.429282 8 8 0 -1.797762 -1.148593 -0.231801 9 8 0 -1.797944 1.148439 -0.231239 10 6 0 1.169829 1.364043 0.115372 11 6 0 2.111490 0.703912 -0.658361 12 6 0 2.111683 -0.703144 -0.658733 13 6 0 1.170232 -1.363963 0.114665 14 6 0 0.721332 -0.779501 1.437914 15 6 0 0.721141 0.778752 1.438331 16 1 0 1.061203 2.443069 0.016057 17 1 0 1.061912 -2.442966 0.014766 18 1 0 -0.261733 -1.182559 1.705400 19 1 0 1.410699 1.141248 2.213305 20 1 0 -0.262007 1.181421 1.706094 21 1 0 1.410929 -1.142244 2.212738 22 1 0 2.676898 1.244929 -1.414615 23 1 0 2.677251 -1.243604 -1.415266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263940 0.000000 3 C 2.263936 1.387748 0.000000 4 H 1.098559 3.053282 3.053270 0.000000 5 H 3.209180 1.076967 2.215929 3.835872 0.000000 6 H 3.209192 2.215946 1.076965 3.835888 2.702598 7 H 1.097783 2.956860 2.956865 1.801101 3.948075 8 O 1.424542 2.264175 1.392397 2.072484 3.246996 9 O 1.424539 1.392405 2.264172 2.072484 2.082083 10 C 3.842624 2.305161 3.016549 4.854445 2.519141 11 C 4.689180 2.863764 3.186540 5.696528 2.886659 12 C 4.689251 3.186549 2.863862 5.696600 3.483634 13 C 3.842827 3.016679 2.305339 4.854644 3.703966 14 C 3.412689 3.199729 2.841776 4.483107 4.058569 15 C 3.412598 2.841745 3.199666 4.483024 3.501497 16 H 4.261705 2.703782 3.753800 5.165522 2.612140 17 H 4.262020 3.753976 2.704025 5.165843 4.475395 18 H 2.809675 3.328022 2.791923 3.789393 4.337555 19 H 4.409390 3.889867 4.277843 5.453033 4.439468 20 H 2.809546 2.791955 3.327962 3.789281 3.525006 21 H 4.409470 4.277906 3.889928 5.453106 5.087304 22 H 5.528722 3.477112 3.942607 6.472341 3.158729 23 H 5.528837 3.942637 3.477257 6.472463 4.086991 6 7 8 9 10 6 H 0.000000 7 H 3.948081 0.000000 8 O 2.082087 2.072199 0.000000 9 O 3.247012 2.072195 2.297032 0.000000 10 C 3.703851 3.921074 3.903904 2.995714 0.000000 11 C 3.483627 4.898300 4.346951 3.957741 1.386060 12 C 2.886719 4.898372 3.957835 4.346987 2.399915 13 C 2.519205 3.921277 2.995900 3.904086 2.728006 14 C 3.501437 3.084636 3.044670 3.584659 2.558329 15 C 4.058476 3.084525 3.584533 3.044655 1.514631 16 H 4.475264 4.361273 4.597299 3.148324 1.089018 17 H 2.612259 4.361596 3.148640 4.597552 3.809866 18 H 3.524865 2.340891 2.472506 3.397655 3.326069 19 H 5.087205 3.926406 4.638550 4.033762 2.123436 20 H 4.337480 2.340687 3.397492 2.472539 2.147999 21 H 4.439450 3.926497 4.033796 4.638655 3.276972 22 H 4.086990 5.834770 5.210622 4.629676 2.150885 23 H 3.158861 5.834883 4.629834 5.210678 3.378609 11 12 13 14 15 11 C 0.000000 12 C 1.407056 0.000000 13 C 2.399925 1.386057 0.000000 14 C 2.920175 2.516910 1.514627 0.000000 15 C 2.516901 2.920154 2.558320 1.558253 0.000000 16 H 2.140703 3.384894 3.809869 3.538665 2.215504 17 H 3.384900 2.140700 1.089018 2.215505 3.538662 18 H 3.844259 3.384090 2.147992 1.095637 2.210002 19 H 2.988116 3.484503 3.276919 2.183057 1.098853 20 H 3.384103 3.844268 3.326099 2.209998 1.095636 21 H 3.484578 2.988178 2.123442 1.098853 2.183057 22 H 1.088258 2.164675 3.378617 4.007428 3.490216 23 H 2.164673 1.088259 2.150879 3.490222 4.007407 16 17 18 19 20 16 H 0.000000 17 H 4.886034 0.000000 18 H 4.212982 2.489760 0.000000 19 H 2.577748 4.219220 2.907761 0.000000 20 H 2.489752 4.213019 2.363979 1.748377 0.000000 21 H 4.219263 2.577745 1.748376 2.283492 2.907717 22 H 2.468366 4.272221 4.925723 3.843932 4.287193 23 H 4.272219 2.468355 4.287180 4.523075 4.925736 21 22 23 21 H 0.000000 22 H 4.523158 0.000000 23 H 3.843990 2.488533 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394198 -0.000095 0.407653 2 6 0 -0.747802 0.693990 -0.982690 3 6 0 -0.747786 -0.693757 -0.982876 4 1 0 -3.473822 -0.000100 0.204569 5 1 0 -0.493698 1.351514 -1.796908 6 1 0 -0.493605 -1.351084 -1.797226 7 1 0 -2.212528 -0.000223 1.490299 8 8 0 -1.792666 -1.148525 -0.182761 9 8 0 -1.792725 1.148507 -0.182477 10 6 0 1.183432 1.364005 0.082760 11 6 0 2.103535 0.703733 -0.716372 12 6 0 2.103652 -0.703324 -0.716576 13 6 0 1.183689 -1.364001 0.082378 14 6 0 0.771196 -0.779356 1.417344 15 6 0 0.771090 0.778898 1.417575 16 1 0 1.072180 2.443024 -0.013678 17 1 0 1.072625 -2.443010 -0.014387 18 1 0 -0.204199 -1.182331 1.711682 19 1 0 1.481615 1.141453 2.173343 20 1 0 -0.204343 1.181648 1.712093 21 1 0 1.481723 -1.142038 2.173051 22 1 0 2.648061 1.244630 -1.487883 23 1 0 2.648280 -1.243904 -1.488237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097603 1.0247768 0.9593646 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1143735456 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\exo\exo TS opt freq B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000043 -0.005299 0.000012 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488547054 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131872 0.000000180 -0.000640906 2 6 0.000531433 0.001376304 0.001107266 3 6 0.000531513 -0.001379162 0.001104937 4 1 -0.000049371 -0.000000030 0.000214895 5 1 -0.000289493 -0.000355883 -0.000551219 6 1 -0.000290290 0.000356411 -0.000551110 7 1 -0.000253636 -0.000000888 0.000344377 8 8 -0.001349450 0.000041760 -0.000355321 9 8 -0.001350281 -0.000041694 -0.000355700 10 6 -0.000987550 0.000059358 -0.000512017 11 6 0.001319431 -0.000251197 -0.000001706 12 6 0.001318011 0.000250688 -0.000001107 13 6 -0.000986374 -0.000056826 -0.000511144 14 6 0.000469717 0.000035576 0.000446688 15 6 0.000469241 -0.000035964 0.000447224 16 1 0.000296023 0.000081722 0.000328363 17 1 0.000294503 -0.000081478 0.000327169 18 1 0.000231725 -0.000222499 -0.000408619 19 1 -0.000004810 -0.000012752 0.000041631 20 1 0.000232463 0.000223615 -0.000408670 21 1 -0.000004623 0.000012768 0.000041712 22 1 0.000001993 -0.000008908 -0.000053288 23 1 0.000001698 0.000008901 -0.000053454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379162 RMS 0.000542090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011500 RMS 0.000248634 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00735 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03318 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09355 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15482 0.16225 Eigenvalues --- 0.16912 0.18888 0.23043 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28249 0.29812 0.30385 Eigenvalues --- 0.30982 0.32069 0.33289 0.33977 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40706 0.40976 0.43200 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D35 1 -0.55810 -0.55806 -0.17999 0.17996 0.14544 D23 R5 D19 D15 D52 1 -0.14543 0.13256 -0.11202 0.11201 0.10536 RFO step: Lambda0=3.089270381D-06 Lambda=-2.23215515D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00855753 RMS(Int)= 0.00007641 Iteration 2 RMS(Cart)= 0.00006838 RMS(Int)= 0.00004340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R2 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R3 2.69199 -0.00013 0.00000 0.00078 0.00075 2.69275 R4 2.69199 -0.00013 0.00000 0.00080 0.00076 2.69275 R5 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R6 2.03517 0.00012 0.00000 0.00057 0.00057 2.03575 R7 2.63126 0.00053 0.00000 0.00101 0.00108 2.63234 R8 4.35612 0.00064 0.00000 0.02359 0.02361 4.37974 R9 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R10 2.63125 0.00053 0.00000 0.00105 0.00111 2.63236 R11 4.35646 0.00064 0.00000 0.02316 0.02319 4.37965 R12 4.42364 0.00052 0.00000 -0.00026 -0.00028 4.42337 R13 4.42326 0.00052 0.00000 0.00005 0.00003 4.42329 R14 2.61927 0.00101 0.00000 0.00046 0.00045 2.61973 R15 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R16 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R17 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R18 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R19 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R20 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R21 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R22 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R23 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R24 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R25 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R26 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R27 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 A1 1.92298 0.00018 0.00000 -0.00302 -0.00308 1.91990 A2 1.91597 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A3 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A4 1.91641 -0.00023 0.00000 0.00259 0.00270 1.91911 A5 1.91640 -0.00023 0.00000 0.00258 0.00269 1.91910 A6 1.87552 0.00038 0.00000 -0.00165 -0.00189 1.87364 A7 2.22740 -0.00024 0.00000 -0.00790 -0.00790 2.21950 A8 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90251 A9 1.86577 -0.00010 0.00000 -0.00147 -0.00148 1.86429 A10 1.99573 0.00010 0.00000 -0.00077 -0.00084 1.99489 A11 1.54510 0.00015 0.00000 -0.00009 -0.00013 1.54497 A12 1.84233 0.00054 0.00000 0.01946 0.01950 1.86182 A13 2.22743 -0.00024 0.00000 -0.00796 -0.00796 2.21947 A14 1.90342 -0.00017 0.00000 -0.00082 -0.00093 1.90249 A15 1.86574 -0.00010 0.00000 -0.00141 -0.00142 1.86432 A16 1.99575 0.00010 0.00000 -0.00081 -0.00087 1.99487 A17 1.54501 0.00016 0.00000 0.00005 0.00001 1.54502 A18 1.84236 0.00054 0.00000 0.01946 0.01949 1.86185 A19 1.80833 0.00013 0.00000 0.01433 0.01429 1.82262 A20 1.80840 0.00013 0.00000 0.01427 0.01423 1.82262 A21 1.05866 -0.00018 0.00000 0.00263 0.00262 1.06128 A22 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A23 1.86683 -0.00004 0.00000 -0.00116 -0.00137 1.86546 A24 1.72258 0.00058 0.00000 0.00435 0.00437 1.72695 A25 1.63782 -0.00025 0.00000 -0.00366 -0.00367 1.63414 A26 1.73298 0.00002 0.00000 0.00630 0.00629 1.73927 A27 2.09995 -0.00011 0.00000 -0.00060 -0.00060 2.09935 A28 2.08145 -0.00005 0.00000 -0.00066 -0.00069 2.08076 A29 2.01860 0.00000 0.00000 -0.00181 -0.00180 2.01680 A30 2.06747 -0.00010 0.00000 0.00028 0.00027 2.06774 A31 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A32 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A33 2.06749 -0.00010 0.00000 0.00025 0.00024 2.06773 A34 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A35 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A36 1.72253 0.00058 0.00000 0.00443 0.00444 1.72697 A37 1.63772 -0.00025 0.00000 -0.00355 -0.00357 1.63415 A38 1.73307 0.00002 0.00000 0.00624 0.00624 1.73930 A39 2.09997 -0.00011 0.00000 -0.00063 -0.00063 2.09933 A40 2.08145 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A41 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A42 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A43 1.91480 0.00000 0.00000 -0.00491 -0.00493 1.90987 A44 1.87827 -0.00003 0.00000 0.00158 0.00159 1.87986 A45 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A46 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A47 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A48 1.96726 0.00007 0.00000 0.00049 0.00050 1.96775 A49 1.87826 -0.00003 0.00000 0.00159 0.00161 1.87986 A50 1.91481 0.00000 0.00000 -0.00491 -0.00494 1.90987 A51 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A52 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A53 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A54 2.15632 0.00021 0.00000 -0.00154 -0.00157 2.15475 A55 2.15645 0.00021 0.00000 -0.00164 -0.00166 2.15478 D1 2.59523 0.00007 0.00000 -0.00343 -0.00349 2.59174 D2 -2.59532 -0.00007 0.00000 0.00352 0.00358 -2.59173 D3 0.48288 0.00017 0.00000 -0.00290 -0.00303 0.47984 D4 1.57551 0.00002 0.00000 0.00405 0.00405 1.57956 D5 -1.57560 -0.00002 0.00000 -0.00397 -0.00397 -1.57957 D6 -0.48296 -0.00017 0.00000 0.00297 0.00311 -0.47985 D7 2.20392 0.00038 0.00000 0.03705 0.03699 2.24091 D8 -1.96270 0.00043 0.00000 0.03482 0.03478 -1.92792 D9 0.12099 0.00025 0.00000 0.03841 0.03843 0.15942 D10 -2.20393 -0.00038 0.00000 -0.03702 -0.03696 -2.24090 D11 1.96268 -0.00043 0.00000 -0.03478 -0.03474 1.92794 D12 -0.12101 -0.00025 0.00000 -0.03837 -0.03839 -0.15940 D13 0.00008 0.00000 0.00000 -0.00018 -0.00018 -0.00009 D14 -2.52682 0.00050 0.00000 0.01649 0.01649 -2.51033 D15 1.77236 0.00001 0.00000 -0.00503 -0.00504 1.76732 D16 2.52687 -0.00050 0.00000 -0.01661 -0.01660 2.51027 D17 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D18 -1.98403 -0.00049 0.00000 -0.02146 -0.02147 -2.00550 D19 -1.77233 -0.00001 0.00000 0.00489 0.00491 -1.76743 D20 1.98395 0.00049 0.00000 0.02156 0.02157 2.00552 D21 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00001 D22 0.07564 0.00013 0.00000 0.02394 0.02395 0.09959 D23 2.69195 -0.00041 0.00000 0.00713 0.00709 2.69904 D24 -1.92358 0.00006 0.00000 0.01614 0.01609 -1.90749 D25 0.98816 -0.00011 0.00000 -0.00183 -0.00183 0.98634 D26 -1.13193 -0.00004 0.00000 -0.00116 -0.00115 -1.13307 D27 3.11290 0.00001 0.00000 0.00051 0.00052 3.11342 D28 -1.26468 0.00010 0.00000 0.00695 0.00696 -1.25773 D29 2.89841 0.00017 0.00000 0.00762 0.00764 2.90605 D30 0.86005 0.00022 0.00000 0.00928 0.00931 0.86936 D31 3.01324 -0.00010 0.00000 0.00582 0.00581 3.01905 D32 0.89315 -0.00003 0.00000 0.00649 0.00649 0.89964 D33 -1.14521 0.00002 0.00000 0.00816 0.00816 -1.13705 D34 -0.07560 -0.00013 0.00000 -0.02403 -0.02404 -0.09964 D35 -2.69200 0.00041 0.00000 -0.00701 -0.00697 -2.69898 D36 1.92361 -0.00006 0.00000 -0.01618 -0.01612 1.90749 D37 -0.98804 0.00011 0.00000 0.00173 0.00173 -0.98631 D38 1.13204 0.00004 0.00000 0.00106 0.00105 1.13309 D39 -3.11278 -0.00001 0.00000 -0.00060 -0.00062 -3.11340 D40 1.26480 -0.00010 0.00000 -0.00705 -0.00705 1.25775 D41 -2.89831 -0.00017 0.00000 -0.00772 -0.00773 -2.90604 D42 -0.85994 -0.00022 0.00000 -0.00938 -0.00940 -0.86935 D43 -3.01314 0.00010 0.00000 -0.00592 -0.00590 -3.01903 D44 -0.89305 0.00003 0.00000 -0.00658 -0.00658 -0.89963 D45 1.14531 -0.00002 0.00000 -0.00825 -0.00825 1.13706 D46 1.26003 0.00019 0.00000 0.01601 0.01602 1.27605 D47 -0.45296 0.00014 0.00000 0.00669 0.00666 -0.44630 D48 -1.25983 -0.00019 0.00000 -0.01621 -0.01623 -1.27605 D49 0.45305 -0.00014 0.00000 -0.00678 -0.00676 0.44629 D50 -1.14027 0.00022 0.00000 0.00131 0.00132 -1.13895 D51 1.75905 0.00012 0.00000 -0.00006 -0.00006 1.75899 D52 0.59926 0.00025 0.00000 -0.00048 -0.00049 0.59877 D53 -2.78461 0.00015 0.00000 -0.00186 -0.00186 -2.78647 D54 -2.98750 -0.00015 0.00000 -0.00869 -0.00869 -2.99619 D55 -0.08818 -0.00025 0.00000 -0.01007 -0.01007 -0.09825 D56 1.21971 0.00022 0.00000 0.00318 0.00319 1.22290 D57 -2.95950 0.00023 0.00000 0.00460 0.00461 -2.95489 D58 -0.96173 0.00025 0.00000 0.00326 0.00328 -0.95846 D59 -0.56758 -0.00029 0.00000 0.00043 0.00043 -0.56715 D60 1.53640 -0.00027 0.00000 0.00185 0.00185 1.53825 D61 -2.74902 -0.00025 0.00000 0.00051 0.00052 -2.74850 D62 3.00390 0.00011 0.00000 0.00809 0.00809 3.01199 D63 -1.17531 0.00012 0.00000 0.00951 0.00950 -1.16580 D64 0.82246 0.00014 0.00000 0.00817 0.00817 0.83063 D65 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D66 2.90052 -0.00009 0.00000 -0.00128 -0.00128 2.89924 D67 -2.90053 0.00009 0.00000 0.00132 0.00132 -2.89922 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 1.14019 -0.00022 0.00000 -0.00126 -0.00127 1.13892 D70 -0.59920 -0.00025 0.00000 0.00037 0.00038 -0.59882 D71 2.98750 0.00015 0.00000 0.00873 0.00872 2.99622 D72 -1.75917 -0.00012 0.00000 0.00018 0.00017 -1.75899 D73 2.78463 -0.00015 0.00000 0.00181 0.00182 2.78645 D74 0.08814 0.00025 0.00000 0.01017 0.01016 0.09830 D75 -1.21969 -0.00022 0.00000 -0.00318 -0.00319 -1.22289 D76 0.96175 -0.00025 0.00000 -0.00326 -0.00328 0.95847 D77 2.95951 -0.00023 0.00000 -0.00460 -0.00461 2.95490 D78 0.56748 0.00029 0.00000 -0.00028 -0.00029 0.56719 D79 2.74892 0.00025 0.00000 -0.00036 -0.00037 2.74855 D80 -1.53650 0.00027 0.00000 -0.00170 -0.00170 -1.53820 D81 -3.00394 -0.00011 0.00000 -0.00808 -0.00808 -3.01202 D82 -0.82250 -0.00014 0.00000 -0.00816 -0.00816 -0.83066 D83 1.17527 -0.00012 0.00000 -0.00950 -0.00949 1.16578 D84 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D85 -2.08731 0.00000 0.00000 -0.00242 -0.00243 -2.08974 D86 2.16366 0.00000 0.00000 -0.00426 -0.00428 2.15937 D87 -2.16354 0.00000 0.00000 0.00410 0.00412 -2.15942 D88 2.03228 0.00000 0.00000 0.00176 0.00177 2.03405 D89 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D90 2.08743 0.00000 0.00000 0.00225 0.00227 2.08970 D91 0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D92 -2.03215 0.00000 0.00000 -0.00193 -0.00194 -2.03409 D93 -1.77465 -0.00015 0.00000 -0.00478 -0.00474 -1.77939 D94 0.41824 -0.00011 0.00000 -0.00595 -0.00593 0.41231 D95 2.48871 -0.00013 0.00000 -0.00439 -0.00437 2.48434 D96 1.77448 0.00015 0.00000 0.00496 0.00492 1.77941 D97 -0.41841 0.00011 0.00000 0.00615 0.00612 -0.41229 D98 -2.48889 0.00013 0.00000 0.00459 0.00457 -2.48432 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043319 0.001800 NO RMS Displacement 0.008544 0.001200 NO Predicted change in Energy=-1.119164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426962 -0.000334 0.339065 2 6 0 -0.740006 0.694595 -1.000712 3 6 0 -0.739855 -0.694238 -1.001066 4 1 0 -3.504551 -0.000375 0.127850 5 1 0 -0.460852 1.345666 -1.812309 6 1 0 -0.460628 -1.344811 -1.813042 7 1 0 -2.256745 -0.000602 1.424525 8 8 0 -1.820656 -1.148163 -0.248585 9 8 0 -1.820868 1.147923 -0.247976 10 6 0 1.176530 1.365003 0.116862 11 6 0 2.118971 0.704399 -0.655947 12 6 0 2.119117 -0.703652 -0.656328 13 6 0 1.176784 -1.364860 0.116106 14 6 0 0.726512 -0.779546 1.438945 15 6 0 0.726353 0.778879 1.439369 16 1 0 1.074439 2.445180 0.022678 17 1 0 1.074933 -2.445011 0.021356 18 1 0 -0.256844 -1.185109 1.700988 19 1 0 1.413266 1.141401 2.216769 20 1 0 -0.257093 1.184099 1.701611 21 1 0 1.413518 -1.142352 2.216129 22 1 0 2.684435 1.244823 -1.412663 23 1 0 2.684695 -1.243550 -1.413334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263570 0.000000 3 C 2.263578 1.388833 0.000000 4 H 1.098094 3.065835 3.065851 0.000000 5 H 3.210252 1.077270 2.212954 3.852291 0.000000 6 H 3.210242 2.212941 1.077273 3.852277 2.690477 7 H 1.098725 2.943734 2.943736 1.799552 3.938879 8 O 1.424939 2.264786 1.392985 2.072348 3.242451 9 O 1.424943 1.392974 2.264793 2.072347 2.082278 10 C 3.859881 2.317657 3.027007 4.876157 2.530434 11 C 4.706613 2.879707 3.201278 5.721455 2.898945 12 C 4.706623 3.201294 2.879697 5.721467 3.491739 13 C 3.859874 3.026999 2.317609 4.876152 3.707774 14 C 3.429476 3.205572 2.848011 4.497552 4.061651 15 C 3.429466 2.848036 3.205552 4.497540 3.507722 16 H 4.282575 2.721045 3.767713 5.192201 2.633102 17 H 4.282599 3.767725 2.721031 5.192231 4.482209 18 H 2.822753 3.326547 2.788432 3.798152 4.334708 19 H 4.424554 3.897230 4.284853 5.463713 4.448316 20 H 2.822719 2.788435 3.326511 3.798116 3.523529 21 H 4.424575 4.284870 3.897200 5.463738 5.092329 22 H 5.544848 3.492743 3.956656 6.498249 3.172178 23 H 5.544864 3.956670 3.492742 6.498269 4.093615 6 7 8 9 10 6 H 0.000000 7 H 3.938880 0.000000 8 O 2.082276 2.075179 0.000000 9 O 3.242437 2.075177 2.296086 0.000000 10 C 3.707817 3.919469 3.928446 3.027313 0.000000 11 C 3.491770 4.896149 4.372481 3.985659 1.386299 12 C 2.898992 4.896162 3.985681 4.372478 2.401172 13 C 2.530441 3.919474 3.027309 3.928428 2.729864 14 C 3.507741 3.083307 3.077613 3.612476 2.559201 15 C 4.061669 3.083291 3.612469 3.077606 1.515001 16 H 4.482224 4.363922 4.622475 3.184169 1.089071 17 H 2.633136 4.363954 3.184198 4.622485 3.812565 18 H 3.523555 2.340745 2.499541 3.418723 3.326724 19 H 5.092357 3.924385 4.666725 4.066280 2.125006 20 H 4.334697 2.340705 3.418690 2.499518 2.144629 21 H 4.448329 3.924419 4.066292 4.666736 3.278707 22 H 4.093644 5.832321 5.232333 4.654421 2.151201 23 H 3.172235 5.832340 4.654452 5.232331 3.379439 11 12 13 14 15 11 C 0.000000 12 C 1.408052 0.000000 13 C 2.401171 1.386306 0.000000 14 C 2.920549 2.516998 1.515005 0.000000 15 C 2.516999 2.920554 2.559205 1.558425 0.000000 16 H 2.140536 3.386377 3.812560 3.539170 2.214665 17 H 3.386376 2.140539 1.089071 2.214662 3.539171 18 H 3.843161 3.381410 2.144633 1.095508 2.211870 19 H 2.990232 3.486708 3.278727 2.183272 1.098919 20 H 3.381402 3.843158 3.326714 2.211872 1.095510 21 H 3.486686 2.990207 2.125006 1.098918 2.183273 22 H 1.088313 2.165221 3.379437 4.007892 3.490741 23 H 2.165221 1.088313 2.151209 3.490741 4.007896 16 17 18 19 20 16 H 0.000000 17 H 4.890191 0.000000 18 H 4.215215 2.486393 0.000000 19 H 2.574623 4.218608 2.909974 0.000000 20 H 2.486387 4.215210 2.369208 1.748517 0.000000 21 H 4.218601 2.574605 1.748517 2.283753 2.909991 22 H 2.468430 4.273381 4.924481 3.846991 4.284271 23 H 4.273380 2.468436 4.284281 4.525722 4.924478 21 22 23 21 H 0.000000 22 H 4.525701 0.000000 23 H 3.846964 2.488373 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400336 0.000005 0.420164 2 6 0 -0.758182 0.694409 -0.974426 3 6 0 -0.758164 -0.694424 -0.974406 4 1 0 -3.484275 0.000011 0.244415 5 1 0 -0.505747 1.345234 -1.794923 6 1 0 -0.505783 -1.345243 -1.794928 7 1 0 -2.194600 0.000014 1.499455 8 8 0 -1.813736 -1.148042 -0.186748 9 8 0 -1.813726 1.148044 -0.186760 10 6 0 1.194046 1.364934 0.079487 11 6 0 2.110568 0.704030 -0.723645 12 6 0 2.110578 -0.704022 -0.723646 13 6 0 1.194035 -1.364930 0.079469 14 6 0 0.787456 -0.779215 1.416207 15 6 0 0.787447 0.779210 1.416211 16 1 0 1.089015 2.445095 -0.011593 17 1 0 1.089036 -2.445096 -0.011594 18 1 0 -0.186810 -1.184612 1.710481 19 1 0 1.499527 1.141875 2.170558 20 1 0 -0.186831 1.184596 1.710465 21 1 0 1.499558 -1.141877 2.170534 22 1 0 2.650949 1.244195 -1.498652 23 1 0 2.650969 -1.244178 -1.498651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093577 1.0139423 0.9497324 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6370272173 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\exo\exo TS opt freq B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000075 -0.002108 0.000018 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665608 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090431 0.000000018 -0.000597799 2 6 -0.000279039 -0.000244006 0.000054154 3 6 -0.000285114 0.000243505 0.000050864 4 1 0.000070173 -0.000000237 -0.000028717 5 1 0.000050513 0.000006498 0.000045390 6 1 0.000052055 -0.000006542 0.000046650 7 1 0.000194541 -0.000000056 -0.000110943 8 8 -0.000161725 0.000156499 0.000210051 9 8 -0.000163918 -0.000156483 0.000209092 10 6 0.000350339 -0.000044871 -0.000026598 11 6 -0.000038084 0.000063624 0.000006714 12 6 -0.000042189 -0.000064633 0.000007151 13 6 0.000353760 0.000046949 -0.000025370 14 6 -0.000000352 0.000014105 0.000014829 15 6 -0.000000625 -0.000014301 0.000015928 16 1 -0.000033942 -0.000005960 0.000011799 17 1 -0.000035210 0.000006166 0.000010742 18 1 -0.000010204 0.000089058 0.000076761 19 1 0.000023480 -0.000003091 -0.000048326 20 1 -0.000009347 -0.000089290 0.000076616 21 1 0.000023746 0.000003243 -0.000048169 22 1 0.000015857 0.000007162 0.000024664 23 1 0.000015716 -0.000007359 0.000024519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597799 RMS 0.000132339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320968 RMS 0.000061666 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08225 0.08325 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16217 Eigenvalues --- 0.16905 0.18875 0.22982 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29808 0.30385 Eigenvalues --- 0.30981 0.32065 0.33283 0.33971 0.35162 Eigenvalues --- 0.35182 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40703 0.40968 0.43200 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56344 -0.56326 0.17300 -0.17299 -0.14701 D35 R5 D15 D19 D52 1 0.14700 0.13293 0.11390 -0.11388 0.10522 RFO step: Lambda0=2.370559591D-06 Lambda=-7.90715947D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185759 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R2 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R3 2.69275 -0.00032 0.00000 -0.00111 -0.00111 2.69164 R4 2.69275 -0.00032 0.00000 -0.00113 -0.00113 2.69162 R5 2.62451 -0.00016 0.00000 0.00067 0.00068 2.62519 R6 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R7 2.63234 -0.00001 0.00000 -0.00014 -0.00014 2.63220 R8 4.37974 0.00024 0.00000 -0.00265 -0.00265 4.37709 R9 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R10 2.63236 -0.00001 0.00000 -0.00020 -0.00020 2.63216 R11 4.37965 0.00024 0.00000 -0.00211 -0.00211 4.37754 R12 4.42337 0.00003 0.00000 0.01164 0.01164 4.43501 R13 4.42329 0.00003 0.00000 0.01173 0.01173 4.43502 R14 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62017 R15 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86322 R16 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R17 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R18 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R19 2.61974 -0.00006 0.00000 0.00041 0.00041 2.62014 R20 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R21 2.86294 -0.00004 0.00000 0.00025 0.00025 2.86320 R22 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R23 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R24 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R25 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R26 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R27 2.07021 0.00002 0.00000 0.00003 0.00002 2.07024 A1 1.91990 0.00011 0.00000 0.00079 0.00079 1.92069 A2 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91616 A3 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A4 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91798 A5 1.91910 -0.00013 0.00000 -0.00110 -0.00110 1.91800 A6 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A7 2.21950 0.00003 0.00000 -0.00106 -0.00106 2.21843 A8 1.90251 -0.00002 0.00000 -0.00029 -0.00029 1.90222 A9 1.86429 -0.00001 0.00000 0.00002 0.00002 1.86430 A10 1.99489 -0.00001 0.00000 -0.00018 -0.00019 1.99471 A11 1.54497 -0.00007 0.00000 -0.00022 -0.00022 1.54475 A12 1.86182 0.00011 0.00000 0.00301 0.00301 1.86483 A13 2.21947 0.00003 0.00000 -0.00096 -0.00096 2.21850 A14 1.90249 -0.00002 0.00000 -0.00023 -0.00023 1.90226 A15 1.86432 -0.00002 0.00000 -0.00011 -0.00011 1.86421 A16 1.99487 -0.00001 0.00000 -0.00012 -0.00012 1.99475 A17 1.54502 -0.00007 0.00000 -0.00041 -0.00041 1.54461 A18 1.86185 0.00011 0.00000 0.00296 0.00296 1.86482 A19 1.82262 0.00011 0.00000 0.00106 0.00105 1.82367 A20 1.82262 0.00011 0.00000 0.00107 0.00107 1.82369 A21 1.06128 -0.00005 0.00000 -0.00403 -0.00402 1.05725 A22 1.86546 -0.00006 0.00000 -0.00002 -0.00001 1.86545 A23 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A24 1.72695 0.00007 0.00000 0.00051 0.00051 1.72746 A25 1.63414 -0.00006 0.00000 0.00090 0.00090 1.63504 A26 1.73927 -0.00002 0.00000 0.00048 0.00047 1.73975 A27 2.09935 0.00002 0.00000 -0.00035 -0.00035 2.09899 A28 2.08076 -0.00001 0.00000 -0.00006 -0.00006 2.08071 A29 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A30 2.06774 -0.00002 0.00000 -0.00024 -0.00024 2.06750 A31 2.09926 0.00001 0.00000 0.00010 0.00010 2.09935 A32 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A33 2.06773 -0.00002 0.00000 -0.00020 -0.00020 2.06753 A34 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A35 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A36 1.72697 0.00007 0.00000 0.00040 0.00040 1.72737 A37 1.63415 -0.00006 0.00000 0.00079 0.00079 1.63494 A38 1.73930 -0.00002 0.00000 0.00045 0.00045 1.73975 A39 2.09933 0.00002 0.00000 -0.00029 -0.00029 2.09904 A40 2.08076 -0.00001 0.00000 -0.00003 -0.00003 2.08072 A41 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01640 A42 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A43 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A44 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A45 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A46 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A47 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A48 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A49 1.87986 -0.00001 0.00000 -0.00022 -0.00022 1.87965 A50 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A51 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A52 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A53 1.84395 0.00003 0.00000 0.00037 0.00037 1.84433 A54 2.15475 0.00002 0.00000 0.00109 0.00108 2.15583 A55 2.15478 0.00002 0.00000 0.00103 0.00102 2.15581 D1 2.59174 0.00001 0.00000 0.00193 0.00193 2.59366 D2 -2.59173 -0.00001 0.00000 -0.00194 -0.00194 -2.59367 D3 0.47984 0.00003 0.00000 0.00169 0.00169 0.48153 D4 1.57956 0.00001 0.00000 -0.00218 -0.00218 1.57738 D5 -1.57957 -0.00002 0.00000 0.00220 0.00220 -1.57737 D6 -0.47985 -0.00003 0.00000 -0.00167 -0.00167 -0.48152 D7 2.24091 0.00002 0.00000 0.00034 0.00034 2.24126 D8 -1.92792 0.00007 0.00000 0.00084 0.00084 -1.92708 D9 0.15942 -0.00006 0.00000 -0.00072 -0.00072 0.15870 D10 -2.24090 -0.00002 0.00000 -0.00039 -0.00039 -2.24128 D11 1.92794 -0.00007 0.00000 -0.00090 -0.00091 1.92704 D12 -0.15940 0.00006 0.00000 0.00067 0.00067 -0.15873 D13 -0.00009 0.00000 0.00000 0.00032 0.00032 0.00023 D14 -2.51033 0.00001 0.00000 0.00252 0.00252 -2.50781 D15 1.76732 -0.00010 0.00000 -0.00076 -0.00076 1.76656 D16 2.51027 -0.00001 0.00000 -0.00228 -0.00228 2.50798 D17 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00005 D18 -2.00550 -0.00011 0.00000 -0.00337 -0.00337 -2.00887 D19 -1.76743 0.00010 0.00000 0.00109 0.00109 -1.76633 D20 2.00552 0.00011 0.00000 0.00329 0.00329 2.00881 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D22 0.09959 -0.00005 0.00000 -0.00042 -0.00042 0.09917 D23 2.69904 -0.00004 0.00000 -0.00300 -0.00300 2.69603 D24 -1.90749 -0.00008 0.00000 -0.00186 -0.00186 -1.90936 D25 0.98634 0.00000 0.00000 0.00005 0.00005 0.98639 D26 -1.13307 -0.00002 0.00000 0.00012 0.00012 -1.13295 D27 3.11342 0.00001 0.00000 0.00028 0.00028 3.11370 D28 -1.25773 0.00000 0.00000 0.00126 0.00126 -1.25647 D29 2.90605 -0.00002 0.00000 0.00133 0.00133 2.90738 D30 0.86936 0.00001 0.00000 0.00149 0.00149 0.87085 D31 3.01905 0.00002 0.00000 0.00119 0.00119 3.02024 D32 0.89964 0.00000 0.00000 0.00126 0.00126 0.90091 D33 -1.13705 0.00003 0.00000 0.00142 0.00142 -1.13563 D34 -0.09964 0.00005 0.00000 0.00055 0.00055 -0.09908 D35 -2.69898 0.00004 0.00000 0.00277 0.00277 -2.69620 D36 1.90749 0.00008 0.00000 0.00185 0.00185 1.90934 D37 -0.98631 0.00000 0.00000 -0.00005 -0.00005 -0.98636 D38 1.13309 0.00002 0.00000 -0.00011 -0.00011 1.13298 D39 -3.11340 -0.00001 0.00000 -0.00027 -0.00027 -3.11367 D40 1.25775 0.00000 0.00000 -0.00125 -0.00125 1.25649 D41 -2.90604 0.00002 0.00000 -0.00131 -0.00131 -2.90735 D42 -0.86935 -0.00001 0.00000 -0.00147 -0.00147 -0.87082 D43 -3.01903 -0.00002 0.00000 -0.00118 -0.00118 -3.02021 D44 -0.89963 0.00000 0.00000 -0.00124 -0.00124 -0.90087 D45 1.13706 -0.00003 0.00000 -0.00139 -0.00139 1.13566 D46 1.27605 0.00002 0.00000 -0.00507 -0.00507 1.27098 D47 -0.44630 -0.00004 0.00000 -0.00505 -0.00505 -0.45135 D48 -1.27605 -0.00002 0.00000 0.00517 0.00517 -1.27088 D49 0.44629 0.00004 0.00000 0.00513 0.00513 0.45142 D50 -1.13895 0.00002 0.00000 0.00015 0.00015 -1.13879 D51 1.75899 0.00003 0.00000 0.00089 0.00089 1.75988 D52 0.59877 -0.00001 0.00000 0.00144 0.00144 0.60021 D53 -2.78647 0.00000 0.00000 0.00218 0.00218 -2.78430 D54 -2.99619 0.00000 0.00000 -0.00072 -0.00072 -2.99691 D55 -0.09825 0.00001 0.00000 0.00002 0.00002 -0.09823 D56 1.22290 0.00005 0.00000 -0.00033 -0.00033 1.22257 D57 -2.95489 0.00003 0.00000 -0.00024 -0.00024 -2.95513 D58 -0.95846 0.00006 0.00000 0.00040 0.00040 -0.95806 D59 -0.56715 0.00000 0.00000 -0.00141 -0.00141 -0.56856 D60 1.53825 -0.00002 0.00000 -0.00132 -0.00132 1.53693 D61 -2.74850 0.00001 0.00000 -0.00069 -0.00068 -2.74919 D62 3.01199 -0.00001 0.00000 0.00059 0.00059 3.01257 D63 -1.16580 -0.00002 0.00000 0.00067 0.00067 -1.16513 D64 0.83063 0.00001 0.00000 0.00131 0.00131 0.83194 D65 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D66 2.89924 0.00001 0.00000 0.00070 0.00070 2.89995 D67 -2.89922 -0.00001 0.00000 -0.00079 -0.00079 -2.90000 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 1.13892 -0.00002 0.00000 -0.00016 -0.00016 1.13876 D70 -0.59882 0.00001 0.00000 -0.00126 -0.00126 -0.60008 D71 2.99622 0.00000 0.00000 0.00062 0.00062 2.99684 D72 -1.75899 -0.00003 0.00000 -0.00098 -0.00098 -1.75997 D73 2.78645 0.00000 0.00000 -0.00208 -0.00208 2.78437 D74 0.09830 -0.00001 0.00000 -0.00020 -0.00020 0.09810 D75 -1.22289 -0.00005 0.00000 0.00028 0.00028 -1.22261 D76 0.95847 -0.00006 0.00000 -0.00044 -0.00044 0.95802 D77 2.95490 -0.00003 0.00000 0.00019 0.00019 2.95509 D78 0.56719 0.00000 0.00000 0.00117 0.00117 0.56837 D79 2.74855 -0.00001 0.00000 0.00045 0.00045 2.74900 D80 -1.53820 0.00002 0.00000 0.00108 0.00108 -1.53712 D81 -3.01202 0.00001 0.00000 -0.00055 -0.00055 -3.01257 D82 -0.83066 -0.00001 0.00000 -0.00127 -0.00128 -0.83194 D83 1.16578 0.00002 0.00000 -0.00064 -0.00064 1.16513 D84 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00010 D85 -2.08974 0.00001 0.00000 0.00032 0.00032 -2.08942 D86 2.15937 -0.00001 0.00000 0.00018 0.00018 2.15955 D87 -2.15942 0.00001 0.00000 0.00007 0.00007 -2.15934 D88 2.03405 0.00002 0.00000 0.00027 0.00027 2.03431 D89 -0.00002 0.00000 0.00000 0.00013 0.00013 0.00010 D90 2.08970 -0.00001 0.00000 -0.00005 -0.00005 2.08965 D91 -0.00002 0.00000 0.00000 0.00014 0.00014 0.00012 D92 -2.03409 -0.00002 0.00000 0.00000 0.00000 -2.03409 D93 -1.77939 0.00005 0.00000 0.00529 0.00529 -1.77410 D94 0.41231 0.00004 0.00000 0.00494 0.00494 0.41725 D95 2.48434 0.00004 0.00000 0.00504 0.00503 2.48938 D96 1.77941 -0.00005 0.00000 -0.00546 -0.00547 1.77394 D97 -0.41229 -0.00004 0.00000 -0.00512 -0.00512 -0.41741 D98 -2.48432 -0.00004 0.00000 -0.00523 -0.00522 -2.48954 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009828 0.001800 NO RMS Displacement 0.001857 0.001200 NO Predicted change in Energy=-2.768219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430283 -0.000308 0.336138 2 6 0 -0.740084 0.694801 -0.998534 3 6 0 -0.740014 -0.694389 -0.998946 4 1 0 -3.507335 -0.000343 0.122649 5 1 0 -0.460751 1.344986 -1.810801 6 1 0 -0.460445 -1.344122 -1.811486 7 1 0 -2.261531 -0.000607 1.421751 8 8 0 -1.822658 -1.147948 -0.249093 9 8 0 -1.822849 1.147754 -0.248447 10 6 0 1.176302 1.364687 0.116702 11 6 0 2.118719 0.704271 -0.656718 12 6 0 2.118890 -0.703518 -0.657080 13 6 0 1.176701 -1.364592 0.116032 14 6 0 0.728602 -0.779449 1.439837 15 6 0 0.728451 0.778746 1.440250 16 1 0 1.074463 2.444950 0.023161 17 1 0 1.075083 -2.444822 0.021880 18 1 0 -0.254634 -1.184177 1.703690 19 1 0 1.416838 1.141534 2.216163 20 1 0 -0.254834 1.183140 1.704419 21 1 0 1.416970 -1.142512 2.215641 22 1 0 2.684294 1.244969 -1.413136 23 1 0 2.684599 -1.243686 -1.413779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263029 0.000000 3 C 2.263008 1.389190 0.000000 4 H 1.098006 3.065608 3.065573 0.000000 5 H 3.209084 1.077286 2.212725 3.850950 0.000000 6 H 3.209111 2.212758 1.077281 3.850995 2.689109 7 H 1.098650 2.942138 2.942128 1.799914 3.937363 8 O 1.424353 2.264808 1.392879 2.072034 3.241674 9 O 1.424346 1.392903 2.264790 2.072035 2.082106 10 C 3.862489 2.316254 3.026009 4.878503 2.528952 11 C 4.709099 2.879181 3.200894 5.723318 2.897600 12 C 4.709136 3.200878 2.879285 5.723358 3.490271 13 C 3.862648 3.026123 2.316493 4.878668 3.706177 14 C 3.435661 3.205637 2.848110 4.503904 4.061334 15 C 3.435635 2.848036 3.205650 4.503879 3.507729 16 H 4.284913 2.720195 3.767290 5.194441 2.632530 17 H 4.285090 3.767401 2.720418 5.194630 4.481088 18 H 2.829346 3.326896 2.789216 3.805419 4.334836 19 H 4.431551 3.896942 4.284804 5.471212 4.447828 20 H 2.829368 2.789246 3.326965 3.805442 3.524964 21 H 4.431537 4.284802 3.897045 5.471192 5.091731 22 H 5.547033 3.492985 3.957089 6.499670 3.171663 23 H 5.547091 3.957097 3.493105 6.499735 4.092930 6 7 8 9 10 6 H 0.000000 7 H 3.937355 0.000000 8 O 2.082110 2.073817 0.000000 9 O 3.241711 2.073822 2.295702 0.000000 10 C 3.706008 3.922484 3.929491 3.029076 0.000000 11 C 3.490199 4.899334 4.373937 3.987396 1.386534 12 C 2.897584 4.899358 3.987451 4.373957 2.400975 13 C 2.529029 3.922601 3.029258 3.929635 2.729279 14 C 3.507676 3.089954 3.081753 3.615843 2.558992 15 C 4.061260 3.089939 3.615824 3.081720 1.515149 16 H 4.480953 4.366424 4.623456 3.186048 1.089077 17 H 2.632606 4.366556 3.186253 4.623602 3.812032 18 H 3.524827 2.346905 2.504670 3.421702 3.326081 19 H 5.091624 3.932681 4.670497 4.070616 2.124944 20 H 4.334850 2.346912 3.421732 2.504717 2.145216 21 H 4.447818 3.932630 4.070643 4.670490 3.278645 22 H 4.092855 5.835172 5.233896 4.656211 2.151460 23 H 3.171680 5.835210 4.656288 5.233935 3.379488 11 12 13 14 15 11 C 0.000000 12 C 1.407790 0.000000 13 C 2.400986 1.386520 0.000000 14 C 2.920513 2.517087 1.515139 0.000000 15 C 2.517075 2.920482 2.558980 1.558194 0.000000 16 H 2.140716 3.386208 3.812045 3.538833 2.214521 17 H 3.386216 2.140714 1.089076 2.214525 3.538829 18 H 3.843249 3.381993 2.145210 1.095525 2.211091 19 H 2.989528 3.486060 3.278549 2.183237 1.098878 20 H 3.382016 3.843269 3.326140 2.211087 1.095522 21 H 3.486188 2.989637 2.124949 1.098880 2.183237 22 H 1.088301 2.165158 3.379497 4.007800 3.490631 23 H 2.165156 1.088302 2.151440 3.490640 4.007771 16 17 18 19 20 16 H 0.000000 17 H 4.889771 0.000000 18 H 4.214408 2.487138 0.000000 19 H 2.573979 4.218249 2.909533 0.000000 20 H 2.487131 4.214466 2.367318 1.748743 0.000000 21 H 4.218313 2.574001 1.748740 2.284047 2.909457 22 H 2.468696 4.273569 4.924698 3.845641 4.285026 23 H 4.273566 2.468681 4.285001 4.524706 4.924724 21 22 23 21 H 0.000000 22 H 4.524843 0.000000 23 H 3.845752 2.488655 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403134 -0.000066 0.418875 2 6 0 -0.758478 0.694676 -0.971714 3 6 0 -0.758511 -0.694514 -0.971867 4 1 0 -3.486723 -0.000066 0.241531 5 1 0 -0.506428 1.344691 -1.792992 6 1 0 -0.506317 -1.344418 -1.793182 7 1 0 -2.198165 -0.000177 1.498236 8 8 0 -1.815497 -1.147858 -0.186136 9 8 0 -1.815520 1.147844 -0.185915 10 6 0 1.194181 1.364634 0.078673 11 6 0 2.110159 0.704009 -0.725712 12 6 0 2.110227 -0.703780 -0.725815 13 6 0 1.194383 -1.364644 0.078502 14 6 0 0.790850 -0.779224 1.416445 15 6 0 0.790813 0.778970 1.416570 16 1 0 1.089339 2.444887 -0.011613 17 1 0 1.089604 -2.444884 -0.011995 18 1 0 -0.183035 -1.183835 1.713113 19 1 0 1.504791 1.141855 2.168955 20 1 0 -0.183060 1.183483 1.713404 21 1 0 1.504760 -1.142192 2.168858 22 1 0 2.650152 1.244527 -1.500727 23 1 0 2.650275 -1.244128 -1.500912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100642 1.0129561 0.9488528 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5601348753 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\exo\exo TS opt freq B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000343 -0.000010 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668689 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095282 0.000000342 -0.000002933 2 6 -0.000058852 -0.000131156 -0.000035884 3 6 -0.000049225 0.000130108 -0.000032793 4 1 0.000003091 0.000000371 -0.000014740 5 1 0.000024345 0.000017775 0.000032679 6 1 0.000022088 -0.000017783 0.000030701 7 1 0.000016521 0.000000142 0.000010703 8 8 0.000011636 -0.000069635 -0.000020858 9 8 0.000012939 0.000070018 -0.000019994 10 6 0.000107167 -0.000010833 0.000023969 11 6 -0.000035546 0.000052913 0.000005604 12 6 -0.000030482 -0.000052344 0.000004018 13 6 0.000100211 0.000009543 0.000022301 14 6 -0.000006299 -0.000002129 -0.000034547 15 6 -0.000006402 0.000002439 -0.000036828 16 1 -0.000029113 -0.000005939 -0.000014541 17 1 -0.000027263 0.000005666 -0.000013558 18 1 0.000003917 0.000010307 0.000046256 19 1 0.000012095 0.000000425 -0.000006268 20 1 0.000002833 -0.000010195 0.000047000 21 1 0.000011899 -0.000000243 -0.000006418 22 1 0.000004759 0.000004512 0.000007939 23 1 0.000004962 -0.000004305 0.000008194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131156 RMS 0.000039405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049762 RMS 0.000012875 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08224 0.08321 0.08875 0.09330 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15476 0.16189 Eigenvalues --- 0.16905 0.18892 0.23025 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29800 0.30385 Eigenvalues --- 0.30980 0.32063 0.33287 0.33982 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40704 0.40975 0.43194 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.56750 0.56582 0.16966 -0.16884 -0.14631 D23 R5 D19 D15 D70 1 0.14554 -0.13203 0.11842 -0.11730 0.10491 RFO step: Lambda0=2.257343783D-07 Lambda=-9.86594862D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117223 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R2 2.07615 0.00005 0.00000 0.00002 0.00002 2.07616 R3 2.69164 0.00003 0.00000 0.00029 0.00029 2.69193 R4 2.69162 0.00003 0.00000 0.00038 0.00038 2.69200 R5 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R6 2.03578 -0.00001 0.00000 -0.00005 -0.00005 2.03572 R7 2.63220 0.00002 0.00000 -0.00008 -0.00008 2.63213 R8 4.37709 0.00004 0.00000 -0.00044 -0.00044 4.37664 R9 2.03577 -0.00001 0.00000 0.00001 0.00001 2.03577 R10 2.63216 0.00002 0.00000 0.00018 0.00018 2.63234 R11 4.37754 0.00004 0.00000 -0.00289 -0.00289 4.37465 R12 4.43501 0.00002 0.00000 0.00863 0.00863 4.44364 R13 4.43502 0.00001 0.00000 0.00854 0.00854 4.44356 R14 2.62017 -0.00004 0.00000 0.00010 0.00010 2.62027 R15 2.86322 -0.00001 0.00000 -0.00011 -0.00011 2.86310 R16 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R17 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.62014 -0.00004 0.00000 0.00025 0.00025 2.62040 R20 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R21 2.86320 -0.00001 0.00000 0.00000 0.00000 2.86319 R22 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R23 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R24 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R25 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R26 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R27 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 A1 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A2 1.91616 0.00000 0.00000 0.00001 0.00001 1.91617 A3 1.91617 0.00000 0.00000 -0.00005 -0.00005 1.91612 A4 1.91798 -0.00001 0.00000 -0.00005 -0.00005 1.91793 A5 1.91800 -0.00001 0.00000 -0.00013 -0.00013 1.91787 A6 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A7 2.21843 0.00001 0.00000 0.00018 0.00018 2.21862 A8 1.90222 0.00002 0.00000 0.00022 0.00022 1.90244 A9 1.86430 0.00000 0.00000 -0.00021 -0.00021 1.86409 A10 1.99471 -0.00002 0.00000 -0.00007 -0.00007 1.99463 A11 1.54475 -0.00002 0.00000 -0.00091 -0.00091 1.54384 A12 1.86483 0.00000 0.00000 0.00067 0.00067 1.86550 A13 2.21850 0.00001 0.00000 -0.00022 -0.00022 2.21828 A14 1.90226 0.00002 0.00000 -0.00004 -0.00004 1.90222 A15 1.86421 0.00000 0.00000 0.00033 0.00033 1.86453 A16 1.99475 -0.00002 0.00000 -0.00033 -0.00033 1.99442 A17 1.54461 -0.00002 0.00000 -0.00011 -0.00011 1.54450 A18 1.86482 0.00000 0.00000 0.00079 0.00079 1.86561 A19 1.82367 0.00001 0.00000 -0.00009 -0.00010 1.82358 A20 1.82369 0.00001 0.00000 -0.00022 -0.00022 1.82347 A21 1.05725 -0.00001 0.00000 -0.00241 -0.00241 1.05484 A22 1.86545 -0.00001 0.00000 0.00003 0.00003 1.86548 A23 1.86546 -0.00001 0.00000 -0.00002 -0.00002 1.86544 A24 1.72746 0.00000 0.00000 -0.00030 -0.00030 1.72717 A25 1.63504 0.00000 0.00000 0.00064 0.00064 1.63567 A26 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A27 2.09899 0.00000 0.00000 -0.00021 -0.00021 2.09879 A28 2.08071 0.00000 0.00000 0.00019 0.00019 2.08089 A29 2.01638 0.00000 0.00000 0.00009 0.00009 2.01647 A30 2.06750 0.00000 0.00000 -0.00003 -0.00003 2.06748 A31 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A32 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A33 2.06753 0.00000 0.00000 -0.00021 -0.00021 2.06733 A34 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A35 2.09934 0.00000 0.00000 0.00008 0.00008 2.09942 A36 1.72737 0.00000 0.00000 0.00019 0.00019 1.72757 A37 1.63494 0.00000 0.00000 0.00118 0.00118 1.63612 A38 1.73975 -0.00001 0.00000 -0.00048 -0.00048 1.73927 A39 2.09904 0.00000 0.00000 -0.00046 -0.00046 2.09857 A40 2.08072 0.00000 0.00000 0.00010 0.00010 2.08082 A41 2.01640 0.00000 0.00000 -0.00003 -0.00003 2.01637 A42 1.96758 0.00000 0.00000 -0.00004 -0.00004 1.96754 A43 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A44 1.87966 -0.00001 0.00000 -0.00030 -0.00030 1.87936 A45 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A46 1.90738 0.00000 0.00000 -0.00010 -0.00010 1.90728 A47 1.84432 0.00000 0.00000 -0.00004 -0.00004 1.84427 A48 1.96759 0.00000 0.00000 -0.00008 -0.00008 1.96751 A49 1.87965 -0.00001 0.00000 -0.00020 -0.00020 1.87944 A50 1.91048 0.00001 0.00000 0.00062 0.00063 1.91111 A51 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A52 1.94904 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A53 1.84433 0.00000 0.00000 -0.00010 -0.00010 1.84423 A54 2.15583 0.00001 0.00000 -0.00005 -0.00005 2.15578 A55 2.15581 0.00001 0.00000 0.00011 0.00011 2.15592 D1 2.59366 0.00000 0.00000 0.00134 0.00134 2.59500 D2 -2.59367 0.00000 0.00000 -0.00123 -0.00123 -2.59491 D3 0.48153 -0.00001 0.00000 0.00122 0.00122 0.48275 D4 1.57738 -0.00001 0.00000 -0.00136 -0.00135 1.57602 D5 -1.57737 0.00001 0.00000 0.00132 0.00132 -1.57604 D6 -0.48152 0.00001 0.00000 -0.00125 -0.00125 -0.48276 D7 2.24126 0.00000 0.00000 -0.00101 -0.00101 2.24025 D8 -1.92708 0.00002 0.00000 -0.00076 -0.00076 -1.92784 D9 0.15870 0.00000 0.00000 -0.00095 -0.00095 0.15775 D10 -2.24128 0.00000 0.00000 0.00117 0.00117 -2.24011 D11 1.92704 -0.00002 0.00000 0.00102 0.00102 1.92806 D12 -0.15873 0.00000 0.00000 0.00115 0.00115 -0.15758 D13 0.00023 0.00000 0.00000 -0.00131 -0.00131 -0.00108 D14 -2.50781 -0.00001 0.00000 -0.00020 -0.00020 -2.50801 D15 1.76656 -0.00002 0.00000 -0.00128 -0.00128 1.76528 D16 2.50798 0.00001 0.00000 -0.00078 -0.00078 2.50721 D17 -0.00005 0.00000 0.00000 0.00033 0.00033 0.00028 D18 -2.00887 -0.00001 0.00000 -0.00075 -0.00075 -2.00962 D19 -1.76633 0.00002 0.00000 0.00000 0.00000 -1.76633 D20 2.00881 0.00001 0.00000 0.00111 0.00111 2.00992 D21 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D22 0.09917 0.00000 0.00000 -0.00091 -0.00091 0.09825 D23 2.69603 0.00002 0.00000 -0.00037 -0.00037 2.69566 D24 -1.90936 -0.00001 0.00000 -0.00112 -0.00112 -1.91048 D25 0.98639 0.00000 0.00000 0.00007 0.00007 0.98646 D26 -1.13295 0.00000 0.00000 0.00019 0.00019 -1.13276 D27 3.11370 0.00000 0.00000 0.00004 0.00004 3.11374 D28 -1.25647 0.00000 0.00000 0.00025 0.00025 -1.25621 D29 2.90738 -0.00001 0.00000 0.00037 0.00037 2.90776 D30 0.87085 -0.00001 0.00000 0.00022 0.00022 0.87107 D31 3.02024 0.00002 0.00000 0.00055 0.00055 3.02079 D32 0.90091 0.00002 0.00000 0.00067 0.00067 0.90158 D33 -1.13563 0.00002 0.00000 0.00052 0.00052 -1.13512 D34 -0.09908 0.00000 0.00000 0.00039 0.00039 -0.09870 D35 -2.69620 -0.00002 0.00000 0.00131 0.00131 -2.69489 D36 1.90934 0.00001 0.00000 0.00117 0.00117 1.91051 D37 -0.98636 0.00000 0.00000 -0.00019 -0.00019 -0.98655 D38 1.13298 0.00000 0.00000 -0.00037 -0.00037 1.13261 D39 -3.11367 0.00000 0.00000 -0.00021 -0.00021 -3.11388 D40 1.25649 0.00000 0.00000 -0.00040 -0.00040 1.25609 D41 -2.90735 0.00001 0.00000 -0.00058 -0.00058 -2.90793 D42 -0.87082 0.00001 0.00000 -0.00042 -0.00042 -0.87123 D43 -3.02021 -0.00002 0.00000 -0.00069 -0.00069 -3.02091 D44 -0.90087 -0.00002 0.00000 -0.00087 -0.00087 -0.90174 D45 1.13566 -0.00002 0.00000 -0.00071 -0.00071 1.13495 D46 1.27098 -0.00001 0.00000 -0.00445 -0.00445 1.26653 D47 -0.45135 -0.00001 0.00000 -0.00382 -0.00381 -0.45516 D48 -1.27088 0.00001 0.00000 0.00383 0.00383 -1.26705 D49 0.45142 0.00001 0.00000 0.00342 0.00342 0.45484 D50 -1.13879 0.00000 0.00000 0.00005 0.00005 -1.13874 D51 1.75988 0.00000 0.00000 0.00029 0.00029 1.76017 D52 0.60021 0.00000 0.00000 0.00057 0.00057 0.60078 D53 -2.78430 0.00000 0.00000 0.00081 0.00081 -2.78349 D54 -2.99691 0.00001 0.00000 0.00077 0.00077 -2.99614 D55 -0.09823 0.00001 0.00000 0.00101 0.00101 -0.09723 D56 1.22257 0.00000 0.00000 -0.00037 -0.00037 1.22220 D57 -2.95513 0.00000 0.00000 -0.00071 -0.00071 -2.95584 D58 -0.95806 0.00000 0.00000 -0.00062 -0.00062 -0.95867 D59 -0.56856 0.00000 0.00000 -0.00038 -0.00038 -0.56893 D60 1.53693 0.00000 0.00000 -0.00071 -0.00071 1.53622 D61 -2.74919 0.00000 0.00000 -0.00062 -0.00062 -2.74980 D62 3.01257 -0.00001 0.00000 -0.00060 -0.00060 3.01198 D63 -1.16513 -0.00001 0.00000 -0.00093 -0.00093 -1.16606 D64 0.83194 -0.00001 0.00000 -0.00084 -0.00084 0.83110 D65 -0.00006 0.00000 0.00000 0.00033 0.00033 0.00027 D66 2.89995 0.00000 0.00000 0.00023 0.00023 2.90018 D67 -2.90000 0.00000 0.00000 0.00010 0.00010 -2.89990 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 1.13876 0.00000 0.00000 0.00008 0.00008 1.13884 D70 -0.60008 0.00000 0.00000 -0.00132 -0.00132 -0.60140 D71 2.99684 -0.00001 0.00000 -0.00035 -0.00035 2.99649 D72 -1.75997 0.00000 0.00000 0.00017 0.00017 -1.75980 D73 2.78437 0.00000 0.00000 -0.00123 -0.00123 2.78314 D74 0.09810 -0.00001 0.00000 -0.00025 -0.00025 0.09785 D75 -1.22261 0.00000 0.00000 0.00058 0.00058 -1.22203 D76 0.95802 0.00000 0.00000 0.00083 0.00083 0.95885 D77 2.95509 0.00000 0.00000 0.00094 0.00094 2.95603 D78 0.56837 0.00000 0.00000 0.00144 0.00144 0.56980 D79 2.74900 0.00000 0.00000 0.00169 0.00168 2.75068 D80 -1.53712 0.00000 0.00000 0.00180 0.00180 -1.53532 D81 -3.01257 0.00001 0.00000 0.00053 0.00053 -3.01203 D82 -0.83194 0.00001 0.00000 0.00078 0.00078 -0.83116 D83 1.16513 0.00001 0.00000 0.00089 0.00089 1.16603 D84 0.00010 0.00000 0.00000 -0.00057 -0.00057 -0.00047 D85 -2.08942 0.00001 0.00000 -0.00019 -0.00019 -2.08961 D86 2.15955 0.00001 0.00000 0.00009 0.00009 2.15964 D87 -2.15934 -0.00001 0.00000 -0.00125 -0.00125 -2.16060 D88 2.03431 0.00000 0.00000 -0.00087 -0.00087 2.03344 D89 0.00010 0.00000 0.00000 -0.00059 -0.00059 -0.00049 D90 2.08965 -0.00001 0.00000 -0.00105 -0.00105 2.08860 D91 0.00012 0.00000 0.00000 -0.00066 -0.00066 -0.00055 D92 -2.03409 0.00000 0.00000 -0.00038 -0.00038 -2.03448 D93 -1.77410 0.00001 0.00000 0.00374 0.00374 -1.77035 D94 0.41725 0.00001 0.00000 0.00404 0.00404 0.42129 D95 2.48938 0.00001 0.00000 0.00381 0.00381 2.49319 D96 1.77394 -0.00001 0.00000 -0.00288 -0.00288 1.77106 D97 -0.41741 -0.00001 0.00000 -0.00315 -0.00315 -0.42055 D98 -2.48954 -0.00001 0.00000 -0.00287 -0.00287 -2.49241 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006484 0.001800 NO RMS Displacement 0.001172 0.001200 YES Predicted change in Energy=-3.804275D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431840 -0.000480 0.334790 2 6 0 -0.740026 0.694703 -0.997986 3 6 0 -0.739599 -0.694514 -0.998202 4 1 0 -3.508472 -0.000556 0.119218 5 1 0 -0.459929 1.344987 -1.809873 6 1 0 -0.459901 -1.344098 -1.810821 7 1 0 -2.264953 -0.000674 1.420700 8 8 0 -1.822964 -1.148226 -0.249307 9 8 0 -1.823294 1.147762 -0.248767 10 6 0 1.176238 1.364696 0.116909 11 6 0 2.118364 0.704226 -0.656916 12 6 0 2.118369 -0.703530 -0.657371 13 6 0 1.175917 -1.364356 0.115871 14 6 0 0.729701 -0.779319 1.440356 15 6 0 0.729533 0.778840 1.440815 16 1 0 1.073827 2.444872 0.023106 17 1 0 1.073697 -2.444515 0.021626 18 1 0 -0.253037 -1.183913 1.706293 19 1 0 1.418921 1.141497 2.215925 20 1 0 -0.253426 1.183086 1.706513 21 1 0 1.419581 -1.142293 2.214868 22 1 0 2.683894 1.244976 -1.413333 23 1 0 2.683893 -1.243805 -1.414122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263141 0.000000 3 C 2.263235 1.389217 0.000000 4 H 1.098001 3.065260 3.065430 0.000000 5 H 3.209096 1.077258 2.212824 3.850389 0.000000 6 H 3.208973 2.212664 1.077284 3.850188 2.689086 7 H 1.098659 2.942617 2.942653 1.800054 3.937705 8 O 1.424507 2.264875 1.392974 2.072171 3.241811 9 O 1.424544 1.392861 2.264957 2.072166 2.081998 10 C 3.863859 2.316020 3.025599 4.879592 2.527830 11 C 4.710038 2.878683 3.200141 5.723669 2.896115 12 C 4.709890 3.200234 2.878234 5.723513 3.488883 13 C 3.863159 3.025102 2.314963 4.878880 3.704730 14 C 3.438635 3.205987 2.848263 4.507104 4.061021 15 C 3.438737 2.848584 3.205920 4.507190 3.507466 16 H 4.285627 2.719519 3.766607 5.194884 2.630964 17 H 4.284878 3.766151 2.718566 5.194106 4.479591 18 H 2.833499 3.328585 2.791156 3.810117 4.336077 19 H 4.435217 3.897423 4.284946 5.475369 4.447308 20 H 2.833362 2.790987 3.328247 3.809965 3.526163 21 H 4.435299 4.284961 3.896972 5.475493 5.090940 22 H 5.547777 3.492641 3.956547 6.499651 3.170311 23 H 5.547548 3.956540 3.492136 6.499399 4.091710 6 7 8 9 10 6 H 0.000000 7 H 3.937732 0.000000 8 O 2.081978 2.073922 0.000000 9 O 3.241639 2.073907 2.295988 0.000000 10 C 3.705491 3.925035 3.929898 3.029517 0.000000 11 C 3.489209 4.901719 4.373990 3.987478 1.386589 12 C 2.896247 4.901622 3.987276 4.373894 2.400975 13 C 2.527539 3.924512 3.028755 3.929245 2.729052 14 C 3.507746 3.094289 3.083367 3.617259 2.558848 15 C 4.061374 3.094349 3.617366 3.083459 1.515090 16 H 4.480168 4.368228 4.623414 3.185863 1.089067 17 H 2.630723 4.367649 3.185031 4.622784 3.811782 18 H 3.526832 2.351472 2.508050 3.424131 3.326315 19 H 5.091448 3.938003 4.672261 4.072678 2.124754 20 H 4.336004 2.351429 3.423988 2.507758 2.145637 21 H 4.447399 3.938247 4.072627 4.672268 3.278054 22 H 4.092035 5.837335 5.233941 4.656223 2.151511 23 H 3.170311 5.837180 4.655931 5.233774 3.379550 11 12 13 14 15 11 C 0.000000 12 C 1.407756 0.000000 13 C 2.400924 1.386654 0.000000 14 C 2.920247 2.516864 1.515137 0.000000 15 C 2.516921 2.920388 2.558911 1.558158 0.000000 16 H 2.140872 3.386229 3.811724 3.538704 2.214520 17 H 3.386196 2.140889 1.089071 2.214500 3.538723 18 H 3.843614 3.382491 2.145673 1.095533 2.210955 19 H 2.988920 3.485568 3.278503 2.183132 1.098896 20 H 3.382380 3.843524 3.326053 2.210975 1.095545 21 H 3.484978 2.988407 2.124729 1.098887 2.183134 22 H 1.088302 2.165173 3.379508 4.007516 3.490411 23 H 2.165181 1.088296 2.151604 3.490367 4.007653 16 17 18 19 20 16 H 0.000000 17 H 4.889387 0.000000 18 H 4.214471 2.487458 0.000000 19 H 2.574166 4.218248 2.909072 0.000000 20 H 2.487481 4.214213 2.366999 1.748707 0.000000 21 H 4.217951 2.574049 1.748723 2.283790 2.909427 22 H 2.468891 4.273662 4.925153 3.844786 4.285454 23 H 4.273672 2.468969 4.285573 4.524054 4.925039 21 22 23 21 H 0.000000 22 H 4.523426 0.000000 23 H 3.844263 2.488782 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404469 0.000295 0.418527 2 6 0 -0.758589 0.694237 -0.971196 3 6 0 -0.758439 -0.694980 -0.970504 4 1 0 -3.487779 0.000311 0.239510 5 1 0 -0.506000 1.343927 -1.792528 6 1 0 -0.506525 -1.345159 -1.791691 7 1 0 -2.200932 0.000778 1.498168 8 8 0 -1.815929 -1.147966 -0.185077 9 8 0 -1.815796 1.148022 -0.186050 10 6 0 1.194434 1.364547 0.077772 11 6 0 2.109708 0.703365 -0.727052 12 6 0 2.109424 -0.704391 -0.726572 13 6 0 1.193550 -1.364505 0.078557 14 6 0 0.792521 -0.778500 1.416994 15 6 0 0.792672 0.779658 1.416424 16 1 0 1.089118 2.444683 -0.013229 17 1 0 1.087990 -2.444703 -0.011458 18 1 0 -0.180733 -1.182708 1.716302 19 1 0 1.507964 1.142675 2.167522 20 1 0 -0.180656 1.184291 1.714963 21 1 0 1.508145 -1.141115 2.167959 22 1 0 2.649422 1.243496 -1.502531 23 1 0 2.648912 -1.245285 -1.501667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100541 1.0126927 0.9486268 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5225365443 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\exo\exo TS opt freq B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000243 -0.000190 0.000057 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668955 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044944 -0.000001526 -0.000039602 2 6 0.000026807 0.000032097 0.000022713 3 6 -0.000021486 -0.000028335 0.000006635 4 1 0.000001091 -0.000001812 -0.000003422 5 1 -0.000008565 0.000001986 -0.000006746 6 1 0.000003270 -0.000002138 0.000003546 7 1 0.000010436 0.000000036 -0.000003786 8 8 -0.000009188 0.000051143 0.000018882 9 8 -0.000019310 -0.000052835 0.000015338 10 6 -0.000028699 -0.000004760 -0.000006377 11 6 0.000015229 -0.000013487 -0.000006886 12 6 -0.000011684 0.000009505 -0.000000658 13 6 0.000004251 0.000013262 0.000002492 14 6 0.000006455 -0.000007058 0.000006638 15 6 0.000007179 0.000004708 0.000017164 16 1 0.000007099 0.000001163 -0.000001123 17 1 -0.000002038 0.000000473 -0.000006726 18 1 -0.000011756 -0.000005680 -0.000007719 19 1 -0.000003744 -0.000001716 0.000000641 20 1 -0.000006921 0.000004893 -0.000010809 21 1 -0.000003166 0.000001025 0.000001735 22 1 0.000000478 -0.000001336 -0.000000322 23 1 -0.000000682 0.000000393 -0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052835 RMS 0.000015580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045306 RMS 0.000006303 Search for a saddle point. Step number 6 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03930 0.00055 0.00118 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01795 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02900 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04284 0.04725 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05463 0.06153 0.06462 Eigenvalues --- 0.08224 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16200 Eigenvalues --- 0.16905 0.18893 0.23008 0.23904 0.25516 Eigenvalues --- 0.26021 0.27563 0.28224 0.29802 0.30385 Eigenvalues --- 0.30980 0.32065 0.33287 0.33982 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40704 0.40974 0.43196 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56699 -0.56310 -0.17236 0.17086 0.14910 D23 R5 D19 D15 D70 1 -0.14767 0.13153 -0.11654 0.11474 -0.10639 RFO step: Lambda0=1.103027680D-08 Lambda=-1.31890869D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045277 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R2 2.07616 0.00000 0.00000 0.00000 0.00000 2.07617 R3 2.69193 -0.00005 0.00000 -0.00006 -0.00006 2.69187 R4 2.69200 -0.00004 0.00000 -0.00027 -0.00027 2.69172 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R6 2.03572 0.00000 0.00000 0.00007 0.00007 2.03579 R7 2.63213 -0.00001 0.00000 0.00029 0.00029 2.63241 R8 4.37664 -0.00001 0.00000 -0.00280 -0.00280 4.37385 R9 2.03577 0.00000 0.00000 -0.00008 -0.00008 2.03570 R10 2.63234 -0.00002 0.00000 -0.00036 -0.00036 2.63198 R11 4.37465 -0.00001 0.00000 0.00323 0.00323 4.37787 R12 4.44364 -0.00001 0.00000 -0.00119 -0.00119 4.44245 R13 4.44356 0.00000 0.00000 -0.00090 -0.00090 4.44266 R14 2.62027 0.00001 0.00000 0.00015 0.00015 2.62042 R15 2.86310 0.00000 0.00000 0.00015 0.00015 2.86325 R16 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R17 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R18 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05658 R19 2.62040 0.00000 0.00000 -0.00022 -0.00022 2.62018 R20 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R21 2.86319 0.00000 0.00000 -0.00012 -0.00012 2.86307 R22 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R23 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R24 2.07026 0.00000 0.00000 0.00005 0.00005 2.07031 R25 2.07660 0.00000 0.00000 0.00002 0.00002 2.07661 R26 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R27 2.07028 0.00000 0.00000 -0.00002 -0.00002 2.07026 A1 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A2 1.91617 0.00000 0.00000 -0.00008 -0.00008 1.91610 A3 1.91612 0.00000 0.00000 0.00008 0.00008 1.91620 A4 1.91793 0.00000 0.00000 -0.00012 -0.00012 1.91782 A5 1.91787 0.00000 0.00000 0.00009 0.00009 1.91795 A6 1.87431 0.00001 0.00000 0.00002 0.00002 1.87434 A7 2.21862 0.00000 0.00000 -0.00043 -0.00043 2.21819 A8 1.90244 -0.00001 0.00000 -0.00036 -0.00037 1.90207 A9 1.86409 0.00000 0.00000 0.00066 0.00066 1.86475 A10 1.99463 0.00001 0.00000 -0.00032 -0.00032 1.99432 A11 1.54384 0.00000 0.00000 0.00097 0.00097 1.54480 A12 1.86550 0.00001 0.00000 0.00015 0.00015 1.86565 A13 2.21828 0.00000 0.00000 0.00058 0.00058 2.21886 A14 1.90222 -0.00001 0.00000 0.00028 0.00028 1.90250 A15 1.86453 0.00000 0.00000 -0.00069 -0.00069 1.86385 A16 1.99442 0.00000 0.00000 0.00033 0.00033 1.99475 A17 1.54450 0.00000 0.00000 -0.00103 -0.00103 1.54347 A18 1.86561 0.00001 0.00000 -0.00018 -0.00018 1.86543 A19 1.82358 0.00000 0.00000 -0.00005 -0.00005 1.82353 A20 1.82347 0.00000 0.00000 0.00028 0.00028 1.82375 A21 1.05484 0.00001 0.00000 0.00030 0.00030 1.05515 A22 1.86548 0.00000 0.00000 -0.00005 -0.00005 1.86543 A23 1.86544 0.00001 0.00000 0.00007 0.00007 1.86551 A24 1.72717 0.00000 0.00000 0.00058 0.00058 1.72775 A25 1.63567 0.00000 0.00000 0.00058 0.00058 1.63625 A26 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A27 2.09879 0.00000 0.00000 -0.00024 -0.00024 2.09854 A28 2.08089 0.00000 0.00000 -0.00014 -0.00014 2.08075 A29 2.01647 0.00000 0.00000 -0.00013 -0.00013 2.01633 A30 2.06748 -0.00001 0.00000 -0.00022 -0.00022 2.06726 A31 2.09935 0.00000 0.00000 0.00010 0.00010 2.09945 A32 2.09053 0.00000 0.00000 0.00003 0.00003 2.09056 A33 2.06733 0.00000 0.00000 0.00023 0.00023 2.06756 A34 2.09055 0.00000 0.00000 -0.00004 -0.00004 2.09052 A35 2.09942 0.00000 0.00000 -0.00010 -0.00010 2.09932 A36 1.72757 0.00000 0.00000 -0.00063 -0.00063 1.72694 A37 1.63612 0.00000 0.00000 -0.00077 -0.00077 1.63535 A38 1.73927 0.00000 0.00000 -0.00004 -0.00004 1.73923 A39 2.09857 0.00001 0.00000 0.00040 0.00040 2.09898 A40 2.08082 0.00000 0.00000 0.00007 0.00007 2.08089 A41 2.01637 0.00000 0.00000 0.00016 0.00016 2.01653 A42 1.96754 0.00000 0.00000 -0.00005 -0.00005 1.96749 A43 1.91111 -0.00001 0.00000 -0.00008 -0.00008 1.91103 A44 1.87936 0.00000 0.00000 0.00017 0.00017 1.87953 A45 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A46 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A47 1.84427 0.00000 0.00000 -0.00006 -0.00006 1.84421 A48 1.96751 0.00000 0.00000 0.00003 0.00003 1.96754 A49 1.87944 0.00000 0.00000 -0.00008 -0.00008 1.87937 A50 1.91111 -0.00001 0.00000 -0.00006 -0.00006 1.91105 A51 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A52 1.94890 0.00000 0.00000 0.00000 0.00000 1.94890 A53 1.84423 0.00000 0.00000 0.00009 0.00009 1.84431 A54 2.15578 -0.00001 0.00000 0.00017 0.00017 2.15596 A55 2.15592 -0.00001 0.00000 -0.00025 -0.00025 2.15567 D1 2.59500 0.00000 0.00000 -0.00031 -0.00031 2.59469 D2 -2.59491 0.00000 0.00000 0.00004 0.00004 -2.59486 D3 0.48275 0.00000 0.00000 -0.00014 -0.00014 0.48261 D4 1.57602 0.00001 0.00000 0.00022 0.00022 1.57624 D5 -1.57604 -0.00001 0.00000 -0.00015 -0.00015 -1.57619 D6 -0.48276 0.00000 0.00000 0.00020 0.00020 -0.48256 D7 2.24025 0.00000 0.00000 0.00002 0.00002 2.24027 D8 -1.92784 0.00000 0.00000 -0.00010 -0.00010 -1.92795 D9 0.15775 0.00000 0.00000 -0.00005 -0.00005 0.15770 D10 -2.24011 0.00000 0.00000 -0.00043 -0.00043 -2.24054 D11 1.92806 0.00000 0.00000 -0.00053 -0.00053 1.92753 D12 -0.15758 0.00000 0.00000 -0.00046 -0.00046 -0.15803 D13 -0.00108 0.00001 0.00000 0.00325 0.00325 0.00217 D14 -2.50801 0.00001 0.00000 0.00115 0.00115 -2.50686 D15 1.76528 0.00000 0.00000 0.00157 0.00157 1.76685 D16 2.50721 0.00000 0.00000 0.00127 0.00127 2.50848 D17 0.00028 0.00000 0.00000 -0.00083 -0.00083 -0.00055 D18 -2.00962 -0.00001 0.00000 -0.00040 -0.00040 -2.01002 D19 -1.76633 0.00000 0.00000 0.00161 0.00161 -1.76472 D20 2.00992 0.00000 0.00000 -0.00049 -0.00049 2.00943 D21 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D22 0.09825 0.00000 0.00000 0.00078 0.00078 0.09904 D23 2.69566 -0.00001 0.00000 -0.00096 -0.00096 2.69471 D24 -1.91048 0.00000 0.00000 0.00012 0.00012 -1.91036 D25 0.98646 0.00000 0.00000 0.00014 0.00014 0.98660 D26 -1.13276 0.00000 0.00000 0.00016 0.00016 -1.13259 D27 3.11374 0.00000 0.00000 0.00017 0.00017 3.11391 D28 -1.25621 0.00000 0.00000 0.00011 0.00011 -1.25610 D29 2.90776 0.00000 0.00000 0.00013 0.00013 2.90789 D30 0.87107 0.00000 0.00000 0.00014 0.00014 0.87121 D31 3.02079 -0.00001 0.00000 0.00012 0.00012 3.02091 D32 0.90158 -0.00001 0.00000 0.00014 0.00014 0.90171 D33 -1.13512 -0.00001 0.00000 0.00014 0.00014 -1.13497 D34 -0.09870 0.00000 0.00000 0.00054 0.00054 -0.09816 D35 -2.69489 0.00000 0.00000 -0.00137 -0.00137 -2.69626 D36 1.91051 0.00000 0.00000 -0.00022 -0.00022 1.91029 D37 -0.98655 0.00000 0.00000 0.00012 0.00012 -0.98643 D38 1.13261 0.00000 0.00000 0.00026 0.00026 1.13287 D39 -3.11388 0.00000 0.00000 0.00025 0.00025 -3.11363 D40 1.25609 0.00000 0.00000 0.00023 0.00023 1.25632 D41 -2.90793 0.00001 0.00000 0.00036 0.00036 -2.90756 D42 -0.87123 0.00000 0.00000 0.00035 0.00035 -0.87088 D43 -3.02091 0.00000 0.00000 0.00022 0.00022 -3.02068 D44 -0.90174 0.00001 0.00000 0.00036 0.00036 -0.90138 D45 1.13495 0.00001 0.00000 0.00034 0.00034 1.13530 D46 1.26653 0.00000 0.00000 0.00126 0.00126 1.26779 D47 -0.45516 0.00000 0.00000 0.00085 0.00085 -0.45431 D48 -1.26705 0.00000 0.00000 0.00028 0.00028 -1.26676 D49 0.45484 0.00000 0.00000 0.00013 0.00013 0.45497 D50 -1.13874 0.00000 0.00000 -0.00018 -0.00018 -1.13892 D51 1.76017 0.00000 0.00000 -0.00059 -0.00059 1.75958 D52 0.60078 0.00000 0.00000 0.00080 0.00080 0.60158 D53 -2.78349 0.00000 0.00000 0.00039 0.00039 -2.78310 D54 -2.99614 0.00000 0.00000 -0.00051 -0.00051 -2.99665 D55 -0.09723 0.00000 0.00000 -0.00092 -0.00092 -0.09814 D56 1.22220 0.00000 0.00000 -0.00020 -0.00020 1.22200 D57 -2.95584 0.00000 0.00000 -0.00020 -0.00020 -2.95604 D58 -0.95867 0.00000 0.00000 -0.00017 -0.00017 -0.95885 D59 -0.56893 0.00000 0.00000 -0.00118 -0.00118 -0.57012 D60 1.53622 0.00000 0.00000 -0.00119 -0.00119 1.53503 D61 -2.74980 0.00000 0.00000 -0.00116 -0.00116 -2.75096 D62 3.01198 0.00000 0.00000 0.00008 0.00008 3.01206 D63 -1.16606 0.00000 0.00000 0.00008 0.00008 -1.16598 D64 0.83110 0.00000 0.00000 0.00011 0.00011 0.83121 D65 0.00027 0.00000 0.00000 -0.00081 -0.00081 -0.00054 D66 2.90018 0.00000 0.00000 -0.00040 -0.00040 2.89978 D67 -2.89990 0.00000 0.00000 -0.00042 -0.00042 -2.90032 D68 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 1.13884 0.00000 0.00000 -0.00012 -0.00012 1.13873 D70 -0.60140 0.00000 0.00000 0.00108 0.00108 -0.60033 D71 2.99649 0.00000 0.00000 -0.00053 -0.00053 2.99596 D72 -1.75980 0.00000 0.00000 -0.00054 -0.00054 -1.76034 D73 2.78314 0.00000 0.00000 0.00065 0.00065 2.78380 D74 0.09785 0.00000 0.00000 -0.00096 -0.00096 0.09689 D75 -1.22203 0.00000 0.00000 -0.00032 -0.00032 -1.22235 D76 0.95885 0.00000 0.00000 -0.00037 -0.00037 0.95848 D77 2.95603 0.00000 0.00000 -0.00039 -0.00039 2.95564 D78 0.56980 0.00000 0.00000 -0.00145 -0.00145 0.56835 D79 2.75068 0.00000 0.00000 -0.00149 -0.00150 2.74919 D80 -1.53532 0.00000 0.00000 -0.00152 -0.00152 -1.53684 D81 -3.01203 0.00000 0.00000 0.00008 0.00008 -3.01196 D82 -0.83116 0.00000 0.00000 0.00003 0.00003 -0.83112 D83 1.16603 0.00000 0.00000 0.00001 0.00001 1.16604 D84 -0.00047 0.00000 0.00000 0.00142 0.00142 0.00095 D85 -2.08961 0.00000 0.00000 0.00148 0.00148 -2.08813 D86 2.15964 -0.00001 0.00000 0.00136 0.00136 2.16101 D87 -2.16060 0.00001 0.00000 0.00153 0.00153 -2.15907 D88 2.03344 0.00000 0.00000 0.00159 0.00159 2.03504 D89 -0.00049 0.00000 0.00000 0.00147 0.00147 0.00099 D90 2.08860 0.00000 0.00000 0.00159 0.00159 2.09019 D91 -0.00055 0.00000 0.00000 0.00165 0.00165 0.00111 D92 -2.03448 0.00000 0.00000 0.00153 0.00153 -2.03294 D93 -1.77035 0.00000 0.00000 -0.00138 -0.00138 -1.77174 D94 0.42129 0.00000 0.00000 -0.00148 -0.00148 0.41981 D95 2.49319 0.00000 0.00000 -0.00151 -0.00151 2.49168 D96 1.77106 0.00000 0.00000 -0.00075 -0.00075 1.77031 D97 -0.42055 0.00000 0.00000 -0.00075 -0.00075 -0.42130 D98 -2.49241 0.00000 0.00000 -0.00082 -0.00082 -2.49324 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001895 0.001800 NO RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-6.043036D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431655 -0.000062 0.334874 2 6 0 -0.739616 0.694977 -0.997798 3 6 0 -0.740067 -0.694240 -0.998499 4 1 0 -3.508345 -0.000047 0.119578 5 1 0 -0.460307 1.345021 -1.810200 6 1 0 -0.459574 -1.344195 -1.810495 7 1 0 -2.264491 -0.000512 1.420742 8 8 0 -1.823127 -1.147837 -0.249450 9 8 0 -1.823134 1.148028 -0.248655 10 6 0 1.175421 1.364398 0.116474 11 6 0 2.118190 0.704297 -0.657026 12 6 0 2.118595 -0.703458 -0.657255 13 6 0 1.176865 -1.364653 0.116344 14 6 0 0.729568 -0.779601 1.440385 15 6 0 0.729454 0.778577 1.440732 16 1 0 1.073000 2.444595 0.022847 17 1 0 1.074700 -2.444791 0.021851 18 1 0 -0.253444 -1.184194 1.705421 19 1 0 1.419338 1.141285 2.215353 20 1 0 -0.253346 1.182867 1.706917 21 1 0 1.418664 -1.142534 2.215628 22 1 0 2.683535 1.245112 -1.413523 23 1 0 2.684270 -1.243666 -1.413956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263203 0.000000 3 C 2.263015 1.389217 0.000000 4 H 1.098004 3.065525 3.065186 0.000000 5 H 3.208863 1.077296 2.212625 3.850167 0.000000 6 H 3.209113 2.212945 1.077244 3.850574 2.689216 7 H 1.098660 2.942496 2.942423 1.800055 3.937578 8 O 1.424474 2.264947 1.392783 2.072091 3.241536 9 O 1.424399 1.393012 2.264785 2.072102 2.081953 10 C 3.862699 2.314540 3.024937 4.878461 2.527460 11 C 4.709679 2.878067 3.200335 5.723383 2.896374 12 C 4.709974 3.200151 2.878972 5.723697 3.489453 13 C 3.864101 3.025936 2.316669 4.879892 3.705973 14 C 3.438483 3.205873 2.848731 4.506899 4.061542 15 C 3.438285 2.848085 3.206014 4.506733 3.507841 16 H 4.284427 2.718172 3.765985 5.193684 2.630619 17 H 4.285931 3.766905 2.720096 5.195250 4.480550 18 H 2.832873 3.327918 2.790706 3.809393 4.335817 19 H 4.434977 3.896745 4.284977 5.475123 4.447432 20 H 2.833170 2.791053 3.328619 3.809718 3.526930 21 H 4.434797 4.284942 3.897652 5.474862 5.091733 22 H 5.547298 3.491911 3.956561 6.499246 3.170343 23 H 5.547760 3.956579 3.492929 6.499753 4.092270 6 7 8 9 10 6 H 0.000000 7 H 3.937525 0.000000 8 O 2.081993 2.073812 0.000000 9 O 3.241885 2.073843 2.295865 0.000000 10 C 3.704442 3.923912 3.928932 3.028443 0.000000 11 C 3.488793 4.901201 4.373843 3.987192 1.386669 12 C 2.896111 4.901393 3.987600 4.374035 2.400888 13 C 2.528054 3.924954 3.029978 3.930239 2.729051 14 C 3.507284 3.093826 3.083406 3.617305 2.558956 15 C 4.060840 3.093717 3.617106 3.083217 1.515167 16 H 4.479381 4.367093 4.622474 3.184713 1.089074 17 H 2.631121 4.368249 3.186392 4.623739 3.811695 18 H 3.525585 2.350841 2.507338 3.423681 3.325917 19 H 5.090715 3.937728 4.672142 4.072470 2.124751 20 H 4.335984 2.350955 3.423999 2.507929 2.145655 21 H 4.447258 3.937218 4.072572 4.672110 3.278768 22 H 4.091605 5.836745 5.233667 4.655793 2.151634 23 H 3.170347 5.837052 4.656381 5.234006 3.379473 11 12 13 14 15 11 C 0.000000 12 C 1.407755 0.000000 13 C 2.400989 1.386539 0.000000 14 C 2.920507 2.516999 1.515072 0.000000 15 C 2.516882 2.920221 2.558830 1.558178 0.000000 16 H 2.140861 3.386155 3.811810 3.538757 2.214506 17 H 3.386222 2.140827 1.089066 2.214546 3.538717 18 H 3.843463 3.382294 2.145580 1.095560 2.211022 19 H 2.988297 3.484812 3.277858 2.183154 1.098879 20 H 3.382520 3.843649 3.326452 2.210982 1.095536 21 H 3.486010 2.989339 2.124804 1.098897 2.183149 22 H 1.088293 2.165184 3.379559 4.007772 3.490395 23 H 2.165167 1.088305 2.151447 3.490483 4.007495 16 17 18 19 20 16 H 0.000000 17 H 4.889386 0.000000 18 H 4.214097 2.487465 0.000000 19 H 2.574034 4.217840 2.909653 0.000000 20 H 2.487416 4.214625 2.367062 1.748745 0.000000 21 H 4.218443 2.574265 1.748711 2.283819 2.908934 22 H 2.468955 4.273643 4.924955 3.844179 4.285590 23 H 4.273624 2.468797 4.285348 4.523265 4.925190 21 22 23 21 H 0.000000 22 H 4.524542 0.000000 23 H 3.845239 2.488778 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404296 -0.000590 0.418555 2 6 0 -0.758376 0.695350 -0.970223 3 6 0 -0.758680 -0.693867 -0.971608 4 1 0 -3.487651 -0.000619 0.239792 5 1 0 -0.506779 1.345838 -1.791278 6 1 0 -0.505726 -1.343377 -1.792952 7 1 0 -2.200508 -0.001559 1.498149 8 8 0 -1.815735 -1.147988 -0.186591 9 8 0 -1.815997 1.147875 -0.184640 10 6 0 1.193164 1.364481 0.078990 11 6 0 2.109318 0.704899 -0.726281 12 6 0 2.109888 -0.702856 -0.727232 13 6 0 1.194938 -1.364568 0.077437 14 6 0 0.792599 -0.780240 1.416140 15 6 0 0.792305 0.777937 1.417276 16 1 0 1.087503 2.444711 -0.010576 17 1 0 1.089768 -2.444674 -0.014092 18 1 0 -0.180839 -1.185102 1.714063 19 1 0 1.507945 1.140355 2.168308 20 1 0 -0.180980 1.181958 1.716747 21 1 0 1.507560 -1.143464 2.167454 22 1 0 2.648691 1.246170 -1.501190 23 1 0 2.649716 -1.242607 -1.502901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100691 1.0127120 0.9486531 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5292554759 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\exo\exo TS opt freq B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000596 0.000013 -0.000138 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668936 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000544 0.000002947 0.000000055 2 6 -0.000045027 0.000000812 -0.000016243 3 6 0.000051510 -0.000007808 0.000016133 4 1 0.000000097 0.000003571 -0.000000374 5 1 0.000012288 0.000000176 0.000009786 6 1 -0.000011353 0.000000017 -0.000010714 7 1 0.000003541 -0.000000098 0.000002560 8 8 -0.000011635 0.000001412 -0.000003276 9 8 0.000008814 0.000001854 0.000003310 10 6 0.000029716 -0.000008998 0.000009666 11 6 -0.000025862 0.000002857 0.000006423 12 6 0.000028066 0.000005343 -0.000005672 13 6 -0.000036066 -0.000008070 -0.000008294 14 6 0.000000964 0.000002119 0.000013813 15 6 -0.000000480 0.000002789 -0.000007055 16 1 -0.000008318 -0.000001682 -0.000006485 17 1 0.000009786 -0.000001766 0.000004671 18 1 0.000003088 -0.000000292 -0.000007484 19 1 -0.000000265 0.000000377 0.000001753 20 1 -0.000006380 0.000001755 -0.000001505 21 1 -0.000001225 0.000000889 -0.000000499 22 1 -0.000001513 0.000000650 -0.000001543 23 1 0.000000797 0.000001146 0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051510 RMS 0.000012459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017007 RMS 0.000003360 Search for a saddle point. Step number 7 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03902 0.00090 0.00116 0.00218 0.00464 Eigenvalues --- 0.00512 0.01369 0.01412 0.01473 0.01492 Eigenvalues --- 0.01791 0.01984 0.02295 0.02351 0.02518 Eigenvalues --- 0.02899 0.03111 0.03310 0.03328 0.03728 Eigenvalues --- 0.04109 0.04285 0.04725 0.04991 0.05274 Eigenvalues --- 0.05288 0.05447 0.05456 0.06146 0.06462 Eigenvalues --- 0.08225 0.08329 0.08878 0.09346 0.11185 Eigenvalues --- 0.11771 0.12152 0.12715 0.15479 0.16201 Eigenvalues --- 0.16906 0.18909 0.23044 0.23905 0.25518 Eigenvalues --- 0.26020 0.27569 0.28223 0.29802 0.30385 Eigenvalues --- 0.30980 0.32066 0.33292 0.33992 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40709 0.40979 0.43196 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56602 -0.56447 0.17132 -0.17099 -0.14931 D35 R5 D15 D19 D52 1 0.14892 0.13132 0.11585 -0.11555 0.10634 RFO step: Lambda0=2.450041246D-10 Lambda=-1.19123379D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032798 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R2 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R3 2.69187 0.00000 0.00000 -0.00009 -0.00009 2.69178 R4 2.69172 0.00000 0.00000 0.00006 0.00006 2.69178 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03579 0.00000 0.00000 -0.00005 -0.00005 2.03575 R7 2.63241 0.00000 0.00000 -0.00022 -0.00022 2.63219 R8 4.37385 0.00000 0.00000 0.00209 0.00209 4.37593 R9 2.03570 0.00000 0.00000 0.00005 0.00005 2.03575 R10 2.63198 0.00001 0.00000 0.00022 0.00022 2.63220 R11 4.37787 -0.00001 0.00000 -0.00202 -0.00202 4.37585 R12 4.44245 0.00000 0.00000 -0.00090 -0.00090 4.44154 R13 4.44266 0.00000 0.00000 -0.00122 -0.00122 4.44144 R14 2.62042 -0.00002 0.00000 -0.00013 -0.00013 2.62030 R15 2.86325 0.00000 0.00000 -0.00009 -0.00009 2.86316 R16 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R17 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R18 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R19 2.62018 0.00002 0.00000 0.00012 0.00012 2.62030 R20 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R21 2.86307 0.00001 0.00000 0.00009 0.00009 2.86316 R22 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R23 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R24 2.07031 0.00000 0.00000 -0.00002 -0.00002 2.07029 R25 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R26 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R27 2.07026 0.00000 0.00000 0.00002 0.00002 2.07029 A1 1.92090 0.00000 0.00000 0.00001 0.00001 1.92091 A2 1.91610 0.00000 0.00000 0.00005 0.00005 1.91615 A3 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A4 1.91782 0.00000 0.00000 0.00007 0.00007 1.91789 A5 1.91795 0.00000 0.00000 -0.00007 -0.00007 1.91789 A6 1.87434 0.00000 0.00000 -0.00001 -0.00001 1.87433 A7 2.21819 0.00000 0.00000 0.00035 0.00035 2.21853 A8 1.90207 0.00001 0.00000 0.00021 0.00021 1.90228 A9 1.86475 0.00000 0.00000 -0.00046 -0.00046 1.86429 A10 1.99432 0.00000 0.00000 0.00021 0.00021 1.99453 A11 1.54480 0.00000 0.00000 -0.00065 -0.00065 1.54415 A12 1.86565 0.00000 0.00000 -0.00011 -0.00011 1.86554 A13 2.21886 0.00000 0.00000 -0.00034 -0.00034 2.21853 A14 1.90250 -0.00001 0.00000 -0.00022 -0.00022 1.90228 A15 1.86385 0.00000 0.00000 0.00045 0.00045 1.86430 A16 1.99475 0.00000 0.00000 -0.00022 -0.00022 1.99453 A17 1.54347 0.00000 0.00000 0.00069 0.00069 1.54416 A18 1.86543 0.00000 0.00000 0.00010 0.00010 1.86553 A19 1.82353 0.00000 0.00000 0.00033 0.00033 1.82386 A20 1.82375 0.00000 0.00000 0.00007 0.00007 1.82382 A21 1.05515 0.00000 0.00000 0.00029 0.00029 1.05543 A22 1.86543 0.00000 0.00000 0.00002 0.00002 1.86546 A23 1.86551 0.00000 0.00000 -0.00005 -0.00005 1.86546 A24 1.72775 0.00000 0.00000 -0.00040 -0.00040 1.72734 A25 1.63625 0.00000 0.00000 -0.00050 -0.00050 1.63575 A26 1.73926 0.00000 0.00000 0.00001 0.00001 1.73927 A27 2.09854 0.00000 0.00000 0.00024 0.00024 2.09878 A28 2.08075 0.00000 0.00000 0.00007 0.00007 2.08082 A29 2.01633 0.00000 0.00000 0.00010 0.00010 2.01643 A30 2.06726 0.00001 0.00000 0.00015 0.00015 2.06741 A31 2.09945 0.00000 0.00000 -0.00007 -0.00007 2.09938 A32 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A33 2.06756 -0.00001 0.00000 -0.00015 -0.00015 2.06741 A34 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A35 2.09932 0.00000 0.00000 0.00007 0.00007 2.09939 A36 1.72694 0.00000 0.00000 0.00042 0.00042 1.72736 A37 1.63535 0.00000 0.00000 0.00043 0.00043 1.63579 A38 1.73923 0.00000 0.00000 0.00002 0.00002 1.73925 A39 2.09898 0.00000 0.00000 -0.00021 -0.00021 2.09877 A40 2.08089 0.00000 0.00000 -0.00008 -0.00008 2.08082 A41 2.01653 0.00000 0.00000 -0.00010 -0.00010 2.01643 A42 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A43 1.91103 0.00000 0.00000 -0.00002 -0.00002 1.91101 A44 1.87953 0.00000 0.00000 -0.00007 -0.00007 1.87946 A45 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A46 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A47 1.84421 0.00000 0.00000 0.00006 0.00006 1.84427 A48 1.96754 0.00000 0.00000 -0.00003 -0.00003 1.96752 A49 1.87937 0.00000 0.00000 0.00011 0.00011 1.87947 A50 1.91105 0.00000 0.00000 -0.00005 -0.00005 1.91100 A51 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A52 1.94890 0.00000 0.00000 0.00003 0.00003 1.94892 A53 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A54 2.15596 0.00000 0.00000 -0.00024 -0.00024 2.15571 A55 2.15567 0.00000 0.00000 0.00009 0.00009 2.15576 D1 2.59469 0.00000 0.00000 -0.00009 -0.00009 2.59460 D2 -2.59486 0.00000 0.00000 0.00027 0.00027 -2.59459 D3 0.48261 0.00000 0.00000 -0.00021 -0.00021 0.48240 D4 1.57624 0.00000 0.00000 0.00015 0.00015 1.57639 D5 -1.57619 0.00000 0.00000 -0.00020 -0.00020 -1.57639 D6 -0.48256 0.00000 0.00000 0.00017 0.00017 -0.48240 D7 2.24027 0.00000 0.00000 0.00045 0.00045 2.24072 D8 -1.92795 0.00000 0.00000 0.00054 0.00054 -1.92741 D9 0.15770 0.00000 0.00000 0.00049 0.00049 0.15819 D10 -2.24054 0.00000 0.00000 -0.00018 -0.00018 -2.24072 D11 1.92753 0.00000 0.00000 -0.00012 -0.00012 1.92741 D12 -0.15803 0.00000 0.00000 -0.00016 -0.00016 -0.15819 D13 0.00217 -0.00001 0.00000 -0.00218 -0.00218 -0.00001 D14 -2.50686 0.00000 0.00000 -0.00080 -0.00080 -2.50766 D15 1.76685 -0.00001 0.00000 -0.00104 -0.00104 1.76581 D16 2.50848 0.00000 0.00000 -0.00084 -0.00084 2.50765 D17 -0.00055 0.00001 0.00000 0.00055 0.00055 0.00000 D18 -2.01002 0.00000 0.00000 0.00031 0.00031 -2.00972 D19 -1.76472 -0.00001 0.00000 -0.00110 -0.00109 -1.76582 D20 2.00943 0.00000 0.00000 0.00029 0.00029 2.00972 D21 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 D22 0.09904 0.00000 0.00000 -0.00024 -0.00024 0.09880 D23 2.69471 0.00000 0.00000 0.00097 0.00097 2.69568 D24 -1.91036 0.00000 0.00000 0.00025 0.00025 -1.91011 D25 0.98660 0.00000 0.00000 -0.00010 -0.00010 0.98650 D26 -1.13259 0.00000 0.00000 -0.00016 -0.00016 -1.13276 D27 3.11391 0.00000 0.00000 -0.00015 -0.00015 3.11376 D28 -1.25610 0.00000 0.00000 -0.00014 -0.00014 -1.25624 D29 2.90789 0.00000 0.00000 -0.00020 -0.00020 2.90769 D30 0.87121 0.00000 0.00000 -0.00019 -0.00019 0.87102 D31 3.02091 0.00000 0.00000 -0.00014 -0.00014 3.02077 D32 0.90171 0.00000 0.00000 -0.00020 -0.00020 0.90151 D33 -1.13497 0.00000 0.00000 -0.00019 -0.00019 -1.13516 D34 -0.09816 -0.00001 0.00000 -0.00064 -0.00064 -0.09880 D35 -2.69626 0.00000 0.00000 0.00059 0.00059 -2.69567 D36 1.91029 0.00000 0.00000 -0.00017 -0.00017 1.91012 D37 -0.98643 0.00000 0.00000 -0.00009 -0.00009 -0.98652 D38 1.13287 0.00000 0.00000 -0.00014 -0.00014 1.13274 D39 -3.11363 0.00000 0.00000 -0.00014 -0.00014 -3.11377 D40 1.25632 0.00000 0.00000 -0.00010 -0.00010 1.25622 D41 -2.90756 0.00000 0.00000 -0.00015 -0.00015 -2.90771 D42 -0.87088 0.00000 0.00000 -0.00015 -0.00015 -0.87104 D43 -3.02068 0.00000 0.00000 -0.00010 -0.00010 -3.02079 D44 -0.90138 0.00000 0.00000 -0.00015 -0.00015 -0.90154 D45 1.13530 0.00000 0.00000 -0.00015 -0.00015 1.13514 D46 1.26779 0.00000 0.00000 -0.00017 -0.00017 1.26762 D47 -0.45431 0.00000 0.00000 -0.00014 -0.00014 -0.45445 D48 -1.26676 0.00000 0.00000 -0.00095 -0.00095 -1.26771 D49 0.45497 0.00000 0.00000 -0.00056 -0.00056 0.45441 D50 -1.13892 0.00000 0.00000 0.00012 0.00012 -1.13881 D51 1.75958 0.00000 0.00000 0.00040 0.00040 1.75999 D52 0.60158 0.00000 0.00000 -0.00067 -0.00067 0.60091 D53 -2.78310 0.00000 0.00000 -0.00038 -0.00038 -2.78348 D54 -2.99665 0.00000 0.00000 0.00034 0.00034 -2.99631 D55 -0.09814 0.00000 0.00000 0.00063 0.00063 -0.09752 D56 1.22200 0.00000 0.00000 0.00022 0.00022 1.22222 D57 -2.95604 0.00000 0.00000 0.00027 0.00027 -2.95577 D58 -0.95885 0.00000 0.00000 0.00025 0.00025 -0.95860 D59 -0.57012 0.00000 0.00000 0.00095 0.00095 -0.56916 D60 1.53503 0.00000 0.00000 0.00100 0.00100 1.53603 D61 -2.75096 0.00000 0.00000 0.00098 0.00098 -2.74998 D62 3.01206 0.00000 0.00000 -0.00001 -0.00001 3.01205 D63 -1.16598 0.00000 0.00000 0.00004 0.00004 -1.16594 D64 0.83121 0.00000 0.00000 0.00002 0.00002 0.83123 D65 -0.00054 0.00001 0.00000 0.00054 0.00054 0.00000 D66 2.89978 0.00000 0.00000 0.00027 0.00028 2.90005 D67 -2.90032 0.00000 0.00000 0.00026 0.00026 -2.90006 D68 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 1.13873 0.00000 0.00000 0.00011 0.00011 1.13883 D70 -0.60033 0.00000 0.00000 -0.00061 -0.00061 -0.60094 D71 2.99596 0.00000 0.00000 0.00037 0.00037 2.99632 D72 -1.76034 0.00000 0.00000 0.00038 0.00038 -1.75996 D73 2.78380 0.00000 0.00000 -0.00034 -0.00034 2.78346 D74 0.09689 0.00000 0.00000 0.00064 0.00064 0.09753 D75 -1.22235 0.00000 0.00000 0.00018 0.00018 -1.22217 D76 0.95848 0.00000 0.00000 0.00018 0.00018 0.95866 D77 2.95564 0.00000 0.00000 0.00020 0.00020 2.95584 D78 0.56835 0.00000 0.00000 0.00090 0.00090 0.56925 D79 2.74919 0.00000 0.00000 0.00089 0.00089 2.75008 D80 -1.53684 0.00000 0.00000 0.00091 0.00091 -1.53593 D81 -3.01196 0.00000 0.00000 -0.00004 -0.00004 -3.01199 D82 -0.83112 0.00000 0.00000 -0.00004 -0.00004 -0.83116 D83 1.16604 0.00000 0.00000 -0.00002 -0.00002 1.16601 D84 0.00095 0.00000 0.00000 -0.00101 -0.00101 -0.00006 D85 -2.08813 0.00000 0.00000 -0.00112 -0.00112 -2.08925 D86 2.16101 0.00000 0.00000 -0.00108 -0.00108 2.15993 D87 -2.15907 0.00000 0.00000 -0.00100 -0.00100 -2.16006 D88 2.03504 0.00000 0.00000 -0.00111 -0.00111 2.03393 D89 0.00099 0.00000 0.00000 -0.00106 -0.00106 -0.00008 D90 2.09019 0.00000 0.00000 -0.00107 -0.00107 2.08912 D91 0.00111 0.00000 0.00000 -0.00118 -0.00118 -0.00008 D92 -2.03294 0.00000 0.00000 -0.00114 -0.00114 -2.03408 D93 -1.77174 0.00000 0.00000 0.00055 0.00055 -1.77119 D94 0.41981 0.00000 0.00000 0.00056 0.00056 0.42037 D95 2.49168 0.00000 0.00000 0.00061 0.00061 2.49229 D96 1.77031 0.00000 0.00000 0.00097 0.00097 1.77128 D97 -0.42130 0.00000 0.00000 0.00102 0.00102 -0.42028 D98 -2.49324 0.00000 0.00000 0.00104 0.00104 -2.49219 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001271 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-5.943897D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4245 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.393 -DE/DX = 0.0 ! ! R8 R(2,10) 2.3145 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0772 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3928 -DE/DX = 0.0 ! ! R11 R(3,13) 2.3167 -DE/DX = 0.0 ! ! R12 R(7,18) 2.3508 -DE/DX = 0.0 ! ! R13 R(7,20) 2.351 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3867 -DE/DX = 0.0 ! ! R15 R(10,15) 1.5152 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0891 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4078 -DE/DX = 0.0 ! ! R18 R(11,22) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3865 -DE/DX = 0.0 ! ! R20 R(12,23) 1.0883 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5151 -DE/DX = 0.0 ! ! R22 R(13,17) 1.0891 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5582 -DE/DX = 0.0 ! ! R24 R(14,18) 1.0956 -DE/DX = 0.0 ! ! R25 R(14,21) 1.0989 -DE/DX = 0.0 ! ! R26 R(15,19) 1.0989 -DE/DX = 0.0 ! ! R27 R(15,20) 1.0955 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0595 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7843 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7905 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8829 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8906 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3916 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.0927 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9807 -DE/DX = 0.0 ! ! A9 A(3,2,10) 106.8421 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2659 -DE/DX = 0.0 ! ! A11 A(5,2,10) 88.5107 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.8939 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1315 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0054 -DE/DX = 0.0 ! ! A15 A(2,3,13) 106.7906 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2906 -DE/DX = 0.0 ! ! A17 A(6,3,13) 88.4346 -DE/DX = 0.0 ! ! A18 A(8,3,13) 106.8814 -DE/DX = 0.0 ! ! A19 A(1,7,18) 104.4806 -DE/DX = 0.0 ! ! A20 A(1,7,20) 104.4931 -DE/DX = 0.0 ! ! A21 A(18,7,20) 60.4554 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8814 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.886 -DE/DX = 0.0 ! ! A24 A(2,10,11) 98.9925 -DE/DX = 0.0 ! ! A25 A(2,10,15) 93.7503 -DE/DX = 0.0 ! ! A26 A(2,10,16) 99.6522 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.2377 -DE/DX = 0.0 ! ! A28 A(11,10,16) 119.2182 -DE/DX = 0.0 ! ! A29 A(15,10,16) 115.5275 -DE/DX = 0.0 ! ! A30 A(10,11,12) 118.4453 -DE/DX = 0.0 ! ! A31 A(10,11,22) 120.2897 -DE/DX = 0.0 ! ! A32 A(12,11,22) 119.7803 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.4623 -DE/DX = 0.0 ! ! A34 A(11,12,23) 119.7778 -DE/DX = 0.0 ! ! A35 A(13,12,23) 120.2821 -DE/DX = 0.0 ! ! A36 A(3,13,12) 98.9463 -DE/DX = 0.0 ! ! A37 A(3,13,14) 93.6989 -DE/DX = 0.0 ! ! A38 A(3,13,17) 99.6505 -DE/DX = 0.0 ! ! A39 A(12,13,14) 120.2625 -DE/DX = 0.0 ! ! A40 A(12,13,17) 119.2265 -DE/DX = 0.0 ! ! A41 A(14,13,17) 115.5386 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7289 -DE/DX = 0.0 ! ! A43 A(13,14,18) 109.4941 -DE/DX = 0.0 ! ! A44 A(13,14,21) 107.6892 -DE/DX = 0.0 ! ! A45 A(15,14,18) 111.6652 -DE/DX = 0.0 ! ! A46 A(15,14,21) 109.2785 -DE/DX = 0.0 ! ! A47 A(18,14,21) 105.6656 -DE/DX = 0.0 ! ! A48 A(10,15,14) 112.732 -DE/DX = 0.0 ! ! A49 A(10,15,19) 107.6798 -DE/DX = 0.0 ! ! A50 A(10,15,20) 109.4948 -DE/DX = 0.0 ! ! A51 A(14,15,19) 109.2798 -DE/DX = 0.0 ! ! A52 A(14,15,20) 111.6635 -DE/DX = 0.0 ! ! A53 A(19,15,20) 105.6713 -DE/DX = 0.0 ! ! A54 A(7,18,14) 123.5271 -DE/DX = 0.0 ! ! A55 A(7,20,15) 123.5108 -DE/DX = 0.0 ! ! D1 D(4,1,7,18) 148.6648 -DE/DX = 0.0 ! ! D2 D(4,1,7,20) -148.6747 -DE/DX = 0.0 ! ! D3 D(8,1,7,18) 27.6514 -DE/DX = 0.0 ! ! D4 D(8,1,7,20) 90.3119 -DE/DX = 0.0 ! ! D5 D(9,1,7,18) -90.3092 -DE/DX = 0.0 ! ! D6 D(9,1,7,20) -27.6487 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 128.3579 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -110.4633 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) 9.0353 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -128.3733 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 110.439 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) -9.0546 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.1243 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) -143.6327 -DE/DX = 0.0 ! ! D15 D(5,2,3,13) 101.2331 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) 143.7254 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) -0.0316 -DE/DX = 0.0 ! ! D18 D(9,2,3,13) -115.1658 -DE/DX = 0.0 ! ! D19 D(10,2,3,6) -101.1112 -DE/DX = 0.0 ! ! D20 D(10,2,3,8) 115.1318 -DE/DX = 0.0 ! ! D21 D(10,2,3,13) -0.0024 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) 5.6745 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) 154.3954 -DE/DX = 0.0 ! ! D24 D(10,2,9,1) -109.4555 -DE/DX = 0.0 ! ! D25 D(3,2,10,11) 56.5282 -DE/DX = 0.0 ! ! D26 D(3,2,10,15) -64.8928 -DE/DX = 0.0 ! ! D27 D(3,2,10,16) 178.4137 -DE/DX = 0.0 ! ! D28 D(5,2,10,11) -71.9691 -DE/DX = 0.0 ! ! D29 D(5,2,10,15) 166.6099 -DE/DX = 0.0 ! ! D30 D(5,2,10,16) 49.9164 -DE/DX = 0.0 ! ! D31 D(9,2,10,11) 173.0854 -DE/DX = 0.0 ! ! D32 D(9,2,10,15) 51.6644 -DE/DX = 0.0 ! ! D33 D(9,2,10,16) -65.0292 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) -5.624 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) -154.4843 -DE/DX = 0.0 ! ! D36 D(13,3,8,1) 109.4516 -DE/DX = 0.0 ! ! D37 D(2,3,13,12) -56.5181 -DE/DX = 0.0 ! ! D38 D(2,3,13,14) 64.9088 -DE/DX = 0.0 ! ! D39 D(2,3,13,17) -178.398 -DE/DX = 0.0 ! ! D40 D(6,3,13,12) 71.982 -DE/DX = 0.0 ! ! D41 D(6,3,13,14) -166.5911 -DE/DX = 0.0 ! ! D42 D(6,3,13,17) -49.8979 -DE/DX = 0.0 ! ! D43 D(8,3,13,12) -173.0725 -DE/DX = 0.0 ! ! D44 D(8,3,13,14) -51.6455 -DE/DX = 0.0 ! ! D45 D(8,3,13,17) 65.0477 -DE/DX = 0.0 ! ! D46 D(1,7,18,14) 72.6391 -DE/DX = 0.0 ! ! D47 D(20,7,18,14) -26.03 -DE/DX = 0.0 ! ! D48 D(1,7,20,15) -72.5802 -DE/DX = 0.0 ! ! D49 D(18,7,20,15) 26.0676 -DE/DX = 0.0 ! ! D50 D(2,10,11,12) -65.2555 -DE/DX = 0.0 ! ! D51 D(2,10,11,22) 100.8167 -DE/DX = 0.0 ! ! D52 D(15,10,11,12) 34.468 -DE/DX = 0.0 ! ! D53 D(15,10,11,22) -159.4598 -DE/DX = 0.0 ! ! D54 D(16,10,11,12) -171.6955 -DE/DX = 0.0 ! ! D55 D(16,10,11,22) -5.6233 -DE/DX = 0.0 ! ! D56 D(2,10,15,14) 70.0154 -DE/DX = 0.0 ! ! D57 D(2,10,15,19) -169.3686 -DE/DX = 0.0 ! ! D58 D(2,10,15,20) -54.9378 -DE/DX = 0.0 ! ! D59 D(11,10,15,14) -32.6653 -DE/DX = 0.0 ! ! D60 D(11,10,15,19) 87.9507 -DE/DX = 0.0 ! ! D61 D(11,10,15,20) -157.6185 -DE/DX = 0.0 ! ! D62 D(16,10,15,14) 172.5781 -DE/DX = 0.0 ! ! D63 D(16,10,15,19) -66.8059 -DE/DX = 0.0 ! ! D64 D(16,10,15,20) 47.625 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) -0.031 -DE/DX = 0.0 ! ! D66 D(10,11,12,23) 166.1449 -DE/DX = 0.0 ! ! D67 D(22,11,12,13) -166.176 -DE/DX = 0.0 ! ! D68 D(22,11,12,23) -0.0002 -DE/DX = 0.0 ! ! D69 D(11,12,13,3) 65.2442 -DE/DX = 0.0 ! ! D70 D(11,12,13,14) -34.3962 -DE/DX = 0.0 ! ! D71 D(11,12,13,17) 171.6556 -DE/DX = 0.0 ! ! D72 D(23,12,13,3) -100.8598 -DE/DX = 0.0 ! ! D73 D(23,12,13,14) 159.4998 -DE/DX = 0.0 ! ! D74 D(23,12,13,17) 5.5517 -DE/DX = 0.0 ! ! D75 D(3,13,14,15) -70.0356 -DE/DX = 0.0 ! ! D76 D(3,13,14,18) 54.917 -DE/DX = 0.0 ! ! D77 D(3,13,14,21) 169.3457 -DE/DX = 0.0 ! ! D78 D(12,13,14,15) 32.5642 -DE/DX = 0.0 ! ! D79 D(12,13,14,18) 157.5168 -DE/DX = 0.0 ! ! D80 D(12,13,14,21) -88.0545 -DE/DX = 0.0 ! ! D81 D(17,13,14,15) -172.5723 -DE/DX = 0.0 ! ! D82 D(17,13,14,18) -47.6198 -DE/DX = 0.0 ! ! D83 D(17,13,14,21) 66.8089 -DE/DX = 0.0 ! ! D84 D(13,14,15,10) 0.0546 -DE/DX = 0.0 ! ! D85 D(13,14,15,19) -119.641 -DE/DX = 0.0 ! ! D86 D(13,14,15,20) 123.8166 -DE/DX = 0.0 ! ! D87 D(18,14,15,10) -123.7054 -DE/DX = 0.0 ! ! D88 D(18,14,15,19) 116.5991 -DE/DX = 0.0 ! ! D89 D(18,14,15,20) 0.0566 -DE/DX = 0.0 ! ! D90 D(21,14,15,10) 119.7591 -DE/DX = 0.0 ! ! D91 D(21,14,15,19) 0.0635 -DE/DX = 0.0 ! ! D92 D(21,14,15,20) -116.4789 -DE/DX = 0.0 ! ! D93 D(13,14,18,7) -101.513 -DE/DX = 0.0 ! ! D94 D(15,14,18,7) 24.0534 -DE/DX = 0.0 ! ! D95 D(21,14,18,7) 142.7626 -DE/DX = 0.0 ! ! D96 D(10,15,20,7) 101.4312 -DE/DX = 0.0 ! ! D97 D(14,15,20,7) -24.1386 -DE/DX = 0.0 ! ! D98 D(19,15,20,7) -142.852 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431655 -0.000062 0.334874 2 6 0 -0.739616 0.694977 -0.997798 3 6 0 -0.740067 -0.694240 -0.998499 4 1 0 -3.508345 -0.000047 0.119578 5 1 0 -0.460307 1.345021 -1.810200 6 1 0 -0.459574 -1.344195 -1.810495 7 1 0 -2.264491 -0.000512 1.420742 8 8 0 -1.823127 -1.147837 -0.249450 9 8 0 -1.823134 1.148028 -0.248655 10 6 0 1.175421 1.364398 0.116474 11 6 0 2.118190 0.704297 -0.657026 12 6 0 2.118595 -0.703458 -0.657255 13 6 0 1.176865 -1.364653 0.116344 14 6 0 0.729568 -0.779601 1.440385 15 6 0 0.729454 0.778577 1.440732 16 1 0 1.073000 2.444595 0.022847 17 1 0 1.074700 -2.444791 0.021851 18 1 0 -0.253444 -1.184194 1.705421 19 1 0 1.419338 1.141285 2.215353 20 1 0 -0.253346 1.182867 1.706917 21 1 0 1.418664 -1.142534 2.215628 22 1 0 2.683535 1.245112 -1.413523 23 1 0 2.684270 -1.243666 -1.413956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263203 0.000000 3 C 2.263015 1.389217 0.000000 4 H 1.098004 3.065525 3.065186 0.000000 5 H 3.208863 1.077296 2.212625 3.850167 0.000000 6 H 3.209113 2.212945 1.077244 3.850574 2.689216 7 H 1.098660 2.942496 2.942423 1.800055 3.937578 8 O 1.424474 2.264947 1.392783 2.072091 3.241536 9 O 1.424399 1.393012 2.264785 2.072102 2.081953 10 C 3.862699 2.314540 3.024937 4.878461 2.527460 11 C 4.709679 2.878067 3.200335 5.723383 2.896374 12 C 4.709974 3.200151 2.878972 5.723697 3.489453 13 C 3.864101 3.025936 2.316669 4.879892 3.705973 14 C 3.438483 3.205873 2.848731 4.506899 4.061542 15 C 3.438285 2.848085 3.206014 4.506733 3.507841 16 H 4.284427 2.718172 3.765985 5.193684 2.630619 17 H 4.285931 3.766905 2.720096 5.195250 4.480550 18 H 2.832873 3.327918 2.790706 3.809393 4.335817 19 H 4.434977 3.896745 4.284977 5.475123 4.447432 20 H 2.833170 2.791053 3.328619 3.809718 3.526930 21 H 4.434797 4.284942 3.897652 5.474862 5.091733 22 H 5.547298 3.491911 3.956561 6.499246 3.170343 23 H 5.547760 3.956579 3.492929 6.499753 4.092270 6 7 8 9 10 6 H 0.000000 7 H 3.937525 0.000000 8 O 2.081993 2.073812 0.000000 9 O 3.241885 2.073843 2.295865 0.000000 10 C 3.704442 3.923912 3.928932 3.028443 0.000000 11 C 3.488793 4.901201 4.373843 3.987192 1.386669 12 C 2.896111 4.901393 3.987600 4.374035 2.400888 13 C 2.528054 3.924954 3.029978 3.930239 2.729051 14 C 3.507284 3.093826 3.083406 3.617305 2.558956 15 C 4.060840 3.093717 3.617106 3.083217 1.515167 16 H 4.479381 4.367093 4.622474 3.184713 1.089074 17 H 2.631121 4.368249 3.186392 4.623739 3.811695 18 H 3.525585 2.350841 2.507338 3.423681 3.325917 19 H 5.090715 3.937728 4.672142 4.072470 2.124751 20 H 4.335984 2.350955 3.423999 2.507929 2.145655 21 H 4.447258 3.937218 4.072572 4.672110 3.278768 22 H 4.091605 5.836745 5.233667 4.655793 2.151634 23 H 3.170347 5.837052 4.656381 5.234006 3.379473 11 12 13 14 15 11 C 0.000000 12 C 1.407755 0.000000 13 C 2.400989 1.386539 0.000000 14 C 2.920507 2.516999 1.515072 0.000000 15 C 2.516882 2.920221 2.558830 1.558178 0.000000 16 H 2.140861 3.386155 3.811810 3.538757 2.214506 17 H 3.386222 2.140827 1.089066 2.214546 3.538717 18 H 3.843463 3.382294 2.145580 1.095560 2.211022 19 H 2.988297 3.484812 3.277858 2.183154 1.098879 20 H 3.382520 3.843649 3.326452 2.210982 1.095536 21 H 3.486010 2.989339 2.124804 1.098897 2.183149 22 H 1.088293 2.165184 3.379559 4.007772 3.490395 23 H 2.165167 1.088305 2.151447 3.490483 4.007495 16 17 18 19 20 16 H 0.000000 17 H 4.889386 0.000000 18 H 4.214097 2.487465 0.000000 19 H 2.574034 4.217840 2.909653 0.000000 20 H 2.487416 4.214625 2.367062 1.748745 0.000000 21 H 4.218443 2.574265 1.748711 2.283819 2.908934 22 H 2.468955 4.273643 4.924955 3.844179 4.285590 23 H 4.273624 2.468797 4.285348 4.523265 4.925190 21 22 23 21 H 0.000000 22 H 4.524542 0.000000 23 H 3.845239 2.488778 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404296 -0.000590 0.418555 2 6 0 -0.758376 0.695350 -0.970223 3 6 0 -0.758680 -0.693867 -0.971608 4 1 0 -3.487651 -0.000619 0.239792 5 1 0 -0.506779 1.345838 -1.791278 6 1 0 -0.505726 -1.343377 -1.792952 7 1 0 -2.200508 -0.001559 1.498149 8 8 0 -1.815735 -1.147988 -0.186591 9 8 0 -1.815997 1.147875 -0.184640 10 6 0 1.193164 1.364481 0.078990 11 6 0 2.109318 0.704899 -0.726281 12 6 0 2.109888 -0.702856 -0.727232 13 6 0 1.194938 -1.364568 0.077437 14 6 0 0.792599 -0.780240 1.416140 15 6 0 0.792305 0.777937 1.417276 16 1 0 1.087503 2.444711 -0.010576 17 1 0 1.089768 -2.444674 -0.014092 18 1 0 -0.180839 -1.185102 1.714063 19 1 0 1.507945 1.140355 2.168308 20 1 0 -0.180980 1.181958 1.716747 21 1 0 1.507560 -1.143464 2.167454 22 1 0 2.648691 1.246170 -1.501190 23 1 0 2.649716 -1.242607 -1.502901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100691 1.0127120 0.9486531 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22885 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84205 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02722 1.09207 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42711 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16026 2.23009 2.25487 Alpha virt. eigenvalues -- 2.26204 2.27984 2.29195 2.30957 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52228 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37019 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 2 2S 0.00024 0.00025 0.04864 -0.00058 -0.00001 3 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 4 2PY -0.00031 0.00029 0.00000 0.00000 -0.00008 5 2PZ -0.00014 -0.00015 -0.00067 -0.00010 0.00000 6 3S -0.00197 -0.00207 -0.01350 0.00274 0.00002 7 3PX -0.00029 -0.00031 -0.00060 0.00136 0.00001 8 3PY 0.00082 -0.00078 0.00000 0.00000 -0.00025 9 3PZ 0.00040 0.00042 -0.00001 -0.00099 -0.00001 10 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 11 4YY 0.00027 0.00028 -0.00875 0.00003 0.00000 12 4ZZ 0.00007 0.00007 -0.00878 0.00002 0.00000 13 4XY -0.00010 0.00009 0.00000 0.00000 0.00002 14 4XZ -0.00007 -0.00007 -0.00006 -0.00025 0.00000 15 4YZ 0.00012 -0.00011 0.00000 0.00000 -0.00003 16 2 C 1S -0.00001 0.00001 -0.00012 0.69574 0.70860 17 2S 0.00005 0.00031 -0.00038 0.03428 0.03591 18 2PX 0.00005 -0.00026 -0.00006 -0.00040 -0.00036 19 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 20 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 21 3S 0.00033 -0.00223 0.00089 -0.00700 -0.01906 22 3PX -0.00042 0.00102 -0.00066 -0.00005 0.00024 23 3PY -0.00004 -0.00064 -0.00057 -0.00051 0.00480 24 3PZ 0.00045 -0.00086 0.00080 -0.00078 -0.00265 25 4XX -0.00004 0.00012 0.00007 -0.00634 -0.00617 26 4YY -0.00011 0.00010 -0.00003 -0.00639 -0.00595 27 4ZZ -0.00004 0.00005 -0.00003 -0.00629 -0.00610 28 4XY -0.00002 -0.00008 0.00004 -0.00009 0.00002 29 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 30 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00012 0.70826 -0.69609 32 2S 0.00030 0.00007 -0.00038 0.03492 -0.03529 33 2PX -0.00026 0.00004 -0.00006 -0.00041 0.00036 34 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 35 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 36 3S -0.00225 0.00022 0.00089 -0.00732 0.01892 37 3PX 0.00104 -0.00037 -0.00066 -0.00005 -0.00024 38 3PY 0.00064 0.00007 0.00057 0.00043 0.00480 39 3PZ -0.00088 0.00040 0.00081 -0.00082 0.00264 40 4XX 0.00012 -0.00003 0.00007 -0.00644 0.00606 41 4YY 0.00010 -0.00011 -0.00003 -0.00650 0.00584 42 4ZZ 0.00006 -0.00003 -0.00003 -0.00640 0.00599 43 4XY 0.00008 0.00003 -0.00004 0.00009 0.00002 44 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 45 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 46 4 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 47 2S 0.00009 0.00010 0.00240 0.00015 0.00000 48 5 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 49 2S 0.00011 0.00004 0.00039 0.00139 0.00071 50 6 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 51 2S 0.00003 0.00012 0.00039 0.00140 -0.00069 52 7 H 1S 0.00008 0.00008 -0.00007 -0.00013 0.00000 53 2S 0.00011 0.00012 0.00276 -0.00005 0.00000 54 8 O 1S 0.99239 0.02483 -0.00007 -0.00003 0.00014 55 2S 0.02572 0.00071 0.00001 0.00009 0.00035 56 2PX 0.00026 0.00001 0.00009 -0.00008 0.00006 57 2PY 0.00088 0.00000 0.00000 0.00004 0.00003 58 2PZ -0.00010 0.00002 -0.00006 0.00006 -0.00002 59 3S 0.01320 0.00014 0.00114 0.00003 -0.00351 60 3PX 0.00036 -0.00010 -0.00053 0.00028 -0.00045 61 3PY 0.00038 0.00010 -0.00039 -0.00072 -0.00032 62 3PZ -0.00015 0.00000 0.00039 -0.00014 -0.00008 63 4XX -0.00822 -0.00018 -0.00010 -0.00016 0.00038 64 4YY -0.00830 -0.00025 -0.00050 -0.00004 0.00038 65 4ZZ -0.00822 -0.00019 -0.00002 -0.00008 0.00034 66 4XY 0.00001 -0.00001 0.00016 -0.00009 0.00017 67 4XZ 0.00004 0.00002 0.00020 0.00032 -0.00037 68 4YZ -0.00002 0.00000 -0.00020 0.00005 -0.00013 69 9 O 1S -0.02482 0.99239 -0.00007 -0.00003 -0.00014 70 2S -0.00058 0.02573 0.00001 0.00009 -0.00035 71 2PX -0.00001 0.00026 0.00009 -0.00008 -0.00006 72 2PY 0.00004 -0.00088 0.00000 -0.00004 0.00003 73 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 74 3S -0.00052 0.01319 0.00114 -0.00003 0.00352 75 3PX -0.00012 0.00035 -0.00053 0.00028 0.00045 76 3PY -0.00009 -0.00038 0.00039 0.00072 -0.00031 77 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00007 78 4XX 0.00023 -0.00822 -0.00010 -0.00015 -0.00039 79 4YY 0.00017 -0.00830 -0.00050 -0.00004 -0.00038 80 4ZZ 0.00023 -0.00822 -0.00002 -0.00008 -0.00034 81 4XY 0.00001 -0.00001 -0.00016 0.00009 0.00017 82 4XZ 0.00002 0.00004 0.00020 0.00031 0.00038 83 4YZ 0.00000 0.00002 0.00020 -0.00004 -0.00013 84 10 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 85 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00085 86 2PX -0.00002 -0.00002 -0.00003 0.00010 0.00008 87 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 88 2PZ 0.00001 0.00001 0.00003 -0.00002 -0.00010 89 3S -0.00043 0.00106 -0.00080 0.00145 0.00370 90 3PX 0.00010 0.00009 0.00019 -0.00090 -0.00077 91 3PY 0.00024 -0.00043 0.00067 -0.00036 -0.00137 92 3PZ -0.00017 -0.00016 -0.00037 0.00000 -0.00002 93 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 94 4YY 0.00000 -0.00002 0.00004 -0.00019 -0.00028 95 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 96 4XY -0.00001 -0.00002 -0.00002 0.00007 0.00010 97 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 98 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 99 11 C 1S 0.00000 0.00002 -0.00002 -0.00008 -0.00004 100 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 101 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 102 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 103 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 104 3S 0.00042 -0.00109 0.00019 0.00042 -0.00109 105 3PX -0.00018 0.00043 -0.00024 0.00001 0.00054 106 3PY -0.00025 0.00009 -0.00025 0.00017 0.00036 107 3PZ 0.00016 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147 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 148 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 149 3S -0.00004 0.00049 0.00051 -0.00023 -0.00029 150 3PX -0.00011 -0.00005 -0.00001 -0.00055 0.00140 151 3PY -0.00019 0.00007 -0.00001 0.00020 -0.00084 152 3PZ 0.00039 -0.00025 -0.00041 -0.00027 0.00056 153 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 154 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 155 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 156 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 157 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 158 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 159 15 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 160 2S -0.00006 -0.00002 -0.00005 -0.00012 -0.00029 161 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 162 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 163 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 164 3S 0.00050 -0.00001 0.00051 -0.00024 0.00028 165 3PX -0.00005 -0.00011 -0.00002 -0.00053 -0.00141 166 3PY -0.00008 0.00018 0.00001 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0.013062 -0.033814 0.003497 0.001072 21 H 0.000088 0.000029 -0.000028 0.002390 0.001684 -0.005855 22 H 0.000000 0.000001 -0.000014 -0.052129 0.367139 -0.051738 23 H 0.000000 -0.000014 0.000001 0.006078 -0.051764 0.367123 13 14 15 16 17 18 1 C 0.000262 -0.000448 -0.000444 -0.000038 -0.000038 -0.000292 2 C -0.006315 -0.014398 -0.004163 -0.008920 0.001096 0.000553 3 C 0.109537 -0.004078 -0.014440 0.001103 -0.008886 -0.010525 4 H -0.000074 0.000065 0.000065 0.000000 0.000000 0.000259 5 H 0.001041 0.000285 0.000466 -0.000384 -0.000033 -0.000050 6 H -0.018580 0.000456 0.000286 -0.000034 -0.000376 0.000522 7 H 0.000712 0.000525 0.000520 0.000009 0.000009 -0.001805 8 O -0.010786 -0.004501 0.000323 -0.000011 0.000523 0.013091 9 O -0.000387 0.000317 -0.004490 0.000524 -0.000011 0.000124 10 C -0.022709 -0.033017 0.374444 0.361910 0.000136 0.001384 11 C -0.043971 -0.031227 -0.023506 -0.042418 0.007378 0.001075 12 C 0.553589 -0.023533 -0.031233 0.007381 -0.042415 0.003488 13 C 4.999131 0.374514 -0.033030 0.000138 0.361917 -0.033809 14 C 0.374514 5.060546 0.333674 0.005215 -0.051204 0.352735 15 C -0.033030 0.333674 5.060597 -0.051194 0.005215 -0.027668 16 H 0.000138 0.005215 -0.051194 0.613636 -0.000004 -0.000156 17 H 0.361917 -0.051204 0.005215 -0.000004 0.613632 -0.000665 18 H -0.033809 0.352735 -0.027668 -0.000156 -0.000665 0.605961 19 H 0.002378 -0.034052 0.375813 -0.000657 -0.000112 0.004407 20 H 0.001393 -0.027678 0.352762 -0.000667 -0.000156 -0.012410 21 H -0.039440 0.375832 -0.034070 -0.000112 -0.000656 -0.042582 22 H 0.006076 -0.000155 0.005697 -0.007993 -0.000145 0.000017 23 H -0.052125 0.005699 -0.000156 -0.000145 -0.007996 -0.000199 19 20 21 22 23 1 C -0.000014 -0.000290 -0.000014 0.000000 0.000000 2 C 0.002067 -0.010485 0.000341 0.000629 -0.000073 3 C 0.000341 0.000554 0.002062 -0.000075 0.000632 4 H -0.000002 0.000258 -0.000002 0.000000 0.000000 5 H -0.000059 0.000522 0.000003 0.000299 0.000020 6 H 0.000003 -0.000050 -0.000059 0.000020 0.000297 7 H 0.000088 -0.001798 0.000088 0.000000 0.000000 8 O -0.000028 0.000123 0.000029 0.000001 -0.000014 9 O 0.000029 0.013062 -0.000028 -0.000014 0.000001 10 C -0.039432 -0.033814 0.002390 -0.052129 0.006078 11 C -0.005873 0.003497 0.001684 0.367139 -0.051764 12 C 0.001692 0.001072 -0.005855 -0.051738 0.367123 13 C 0.002378 0.001393 -0.039440 0.006076 -0.052125 14 C -0.034052 -0.027678 0.375832 -0.000155 0.005699 15 C 0.375813 0.352762 -0.034070 0.005697 -0.000156 16 H -0.000657 -0.000667 -0.000112 -0.007993 -0.000145 17 H -0.000112 -0.000156 -0.000656 -0.000145 -0.007996 18 H 0.004407 -0.012410 -0.042582 0.000017 -0.000199 19 H 0.602083 -0.042558 -0.012448 -0.000050 -0.000001 20 H -0.042558 0.605917 0.004403 -0.000199 0.000017 21 H -0.012448 0.004403 0.602111 -0.000001 -0.000050 22 H -0.000050 -0.000199 -0.000001 0.624207 -0.007408 23 H -0.000001 0.000017 -0.000050 -0.007408 0.624233 Mulliken charges: 1 1 C 0.199166 2 C 0.074697 3 C 0.074859 4 H 0.150519 5 H 0.168141 6 H 0.168186 7 H 0.140571 8 O -0.473900 9 O -0.474031 10 C -0.149486 11 C -0.110663 12 C -0.110649 13 C -0.149458 14 C -0.285572 15 C -0.285467 16 H 0.122817 17 H 0.122792 18 H 0.146546 19 H 0.146384 20 H 0.146524 21 H 0.146374 22 H 0.115821 23 H 0.115830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490255 2 C 0.242838 3 C 0.243046 8 O -0.473900 9 O -0.474031 10 C -0.026669 11 C 0.005158 12 C 0.005182 13 C -0.026666 14 C 0.007348 15 C 0.007440 Electronic spatial extent (au): = 1462.9096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2915 Y= -0.0009 Z= -0.2506 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0608 YY= -66.2576 ZZ= -61.0978 XY= 0.0027 XZ= -2.5913 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5887 YY= -1.7855 ZZ= 3.3743 XY= 0.0027 XZ= -2.5913 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3373 YYY= 0.0085 ZZZ= -4.5879 XYY= 4.5856 XXY= -0.0134 XXZ= 2.3230 XZZ= -4.2932 YZZ= -0.0047 YYZ= -4.6297 XYZ= 0.0095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3938 YYYY= -454.0222 ZZZZ= -400.8087 XXXY= 0.0315 XXXZ= -25.2357 YYYX= -0.0021 YYYZ= -0.0028 ZZZX= 1.4163 ZZZY= 0.0195 XXYY= -270.3156 XXZZ= -230.4638 YYZZ= -137.0173 XXYZ= -0.0195 YYXZ= -2.4748 ZZXY= -0.0052 N-N= 6.505292554759D+02 E-N=-2.466027106332D+03 KE= 4.958566980351D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176872 29.026248 2 O -19.176792 29.026255 3 O -10.292298 15.888379 4 O -10.238598 15.880971 5 O -10.238016 15.892083 6 O -10.186444 15.888636 7 O -10.186402 15.885878 8 O -10.180368 15.882765 9 O -10.180191 15.889177 10 O -10.169362 15.876097 11 O -10.168859 15.885779 12 O -1.107166 2.296514 13 O -1.013194 2.785726 14 O -0.829083 1.400527 15 O -0.765909 1.721693 16 O -0.733693 1.473748 17 O -0.728676 1.513930 18 O -0.643758 1.895226 19 O -0.614530 1.756572 20 O -0.603986 1.457176 21 O -0.584675 1.408521 22 O -0.532372 1.336104 23 O -0.511529 1.178852 24 O -0.494177 0.996015 25 O -0.470195 1.352498 26 O -0.446715 1.573900 27 O -0.443552 1.142384 28 O -0.441056 1.574323 29 O -0.405579 1.357448 30 O -0.397902 1.212972 31 O -0.389632 1.719230 32 O -0.384145 1.292254 33 O -0.373276 1.574779 34 O -0.355256 2.367184 35 O -0.348813 1.413612 36 O -0.328582 1.796811 37 O -0.319425 1.469991 38 O -0.317077 1.391314 39 O -0.286256 1.368487 40 O -0.198003 1.279578 41 O -0.185595 1.798711 42 V -0.006984 1.479552 43 V 0.010187 1.673682 44 V 0.083777 0.939954 45 V 0.112321 0.984376 46 V 0.119130 1.770334 47 V 0.122479 1.842302 48 V 0.123162 1.000530 49 V 0.135171 1.073483 50 V 0.144248 1.535402 51 V 0.145257 1.041242 52 V 0.163939 1.653308 53 V 0.171446 1.388475 54 V 0.177646 1.367722 55 V 0.192701 1.270983 56 V 0.197765 2.353179 57 V 0.203003 1.219662 58 V 0.228847 1.314885 59 V 0.236117 1.143508 60 V 0.242709 1.412244 61 V 0.249119 1.439821 62 V 0.304392 1.683467 63 V 0.313626 1.479590 64 V 0.326620 1.752161 65 V 0.370134 2.525738 66 V 0.432160 1.929595 67 V 0.473977 1.814288 68 V 0.477968 1.842632 69 V 0.491398 1.615944 70 V 0.508291 2.036181 71 V 0.523166 2.095725 72 V 0.546525 2.522327 73 V 0.547875 1.756187 74 V 0.548670 2.108259 75 V 0.568901 2.371444 76 V 0.579349 2.171833 77 V 0.607435 2.323779 78 V 0.613357 1.950970 79 V 0.618231 1.942508 80 V 0.636311 2.358934 81 V 0.663093 2.521653 82 V 0.678634 2.531997 83 V 0.712836 2.399543 84 V 0.722931 2.418544 85 V 0.740945 2.512554 86 V 0.751906 2.579637 87 V 0.775356 2.174196 88 V 0.795757 2.393665 89 V 0.798768 2.614789 90 V 0.810681 2.533372 91 V 0.828476 2.500818 92 V 0.842051 2.285607 93 V 0.854433 2.766087 94 V 0.864511 2.706376 95 V 0.880609 2.597143 96 V 0.884456 2.489845 97 V 0.885201 2.710179 98 V 0.887091 2.868272 99 V 0.898058 2.577300 100 V 0.913821 2.700628 101 V 0.937170 2.656058 102 V 0.940292 2.589344 103 V 0.951223 2.714888 104 V 1.007940 2.256274 105 V 1.014399 2.335855 106 V 1.022971 2.836225 107 V 1.027217 2.465389 108 V 1.092066 3.076145 109 V 1.099191 2.654702 110 V 1.114149 2.823031 111 V 1.149197 2.615992 112 V 1.151832 2.999902 113 V 1.189422 2.470839 114 V 1.204055 2.548079 115 V 1.251288 2.394803 116 V 1.264411 2.522652 117 V 1.367264 2.620219 118 V 1.370430 2.851720 119 V 1.398330 2.557533 120 V 1.427114 2.655553 121 V 1.432158 2.569742 122 V 1.438582 2.643558 123 V 1.475733 2.604510 124 V 1.492050 2.727395 125 V 1.526430 2.731793 126 V 1.585294 2.729147 127 V 1.639979 2.848183 128 V 1.661072 2.867784 129 V 1.720431 2.847705 130 V 1.723418 2.956032 131 V 1.758449 2.890026 132 V 1.770892 3.084059 133 V 1.794195 3.089677 134 V 1.860004 3.080331 135 V 1.877767 3.223106 136 V 1.885335 3.369050 137 V 1.908418 3.243847 138 V 1.935595 3.247680 139 V 1.958248 3.419622 140 V 1.976511 3.549566 141 V 1.978370 3.699583 142 V 1.981026 3.551289 143 V 2.000547 3.502610 144 V 2.019374 3.666199 145 V 2.041563 3.521416 146 V 2.088885 3.490908 147 V 2.120239 3.689726 148 V 2.140801 3.517737 149 V 2.160258 3.640850 150 V 2.230086 3.505900 151 V 2.254874 3.549592 152 V 2.262042 3.557654 153 V 2.279845 3.600135 154 V 2.291949 3.680105 155 V 2.309568 3.817511 156 V 2.318538 3.601924 157 V 2.371176 3.779125 158 V 2.401507 3.844961 159 V 2.434365 3.875144 160 V 2.448093 3.771409 161 V 2.451441 3.854179 162 V 2.484074 3.927508 163 V 2.522284 3.909400 164 V 2.545393 4.007183 165 V 2.598895 4.362562 166 V 2.627399 4.427841 167 V 2.645173 4.262166 168 V 2.675695 4.223217 169 V 2.692957 4.304551 170 V 2.694420 4.369009 171 V 2.736156 4.291627 172 V 2.765948 4.303102 173 V 2.803873 4.577591 174 V 2.866859 4.485897 175 V 2.879930 4.651871 176 V 2.944565 4.768113 177 V 3.105782 4.916601 178 V 3.131185 4.838722 179 V 4.006249 10.862549 180 V 4.105740 10.794550 181 V 4.127668 10.147715 182 V 4.252016 10.394791 183 V 4.268095 10.250056 184 V 4.362050 10.479292 185 V 4.370185 10.258827 186 V 4.448559 10.340494 187 V 4.489352 10.367762 188 V 4.649643 10.705340 189 V 4.874500 11.552508 Total kinetic energy from orbitals= 4.958566980351D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RB3LYP|6-31G(d)|C9H12O2|PK1615|07-M ar-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.4 31654741,-0.0000619135,0.3348742423|C,-0.7396163716,0.694977235,-0.997 7980751|C,-0.7400667935,-0.6942399948,-0.9984989134|H,-3.5083448087,-0 .0000472226,0.1195783944|H,-0.4603069131,1.345020784,-1.8101997702|H,- 0.4595738309,-1.344195289,-1.8104946126|H,-2.2644910304,-0.0005115581, 1.4207422016|O,-1.8231271095,-1.1478367256,-0.2494496886|O,-1.82313418 52,1.1480276593,-0.2486545776|C,1.1754207418,1.3643975048,0.1164744058 |C,2.1181899592,0.7042971065,-0.6570264824|C,2.1185950191,-0.703458144 2,-0.6572548863|C,1.1768650027,-1.3646527344,0.1163444347|C,0.72956824 38,-0.7796011505,1.440384958|C,0.7294538432,0.7785766878,1.4407320528| H,1.0730001878,2.4445949213,0.0228472919|H,1.0746999388,-2.444791084,0 .0218505389|H,-0.2534441239,-1.1841937704,1.705420986|H,1.4193383073,1 .1412848677,2.2153533468|H,-0.253345548,1.1828674448,1.7069169591|H,1. 4186635868,-1.1425344225,2.2156275399|H,2.6835348505,1.2451116114,-1.4 135225965|H,2.6842697747,-1.243665813,-1.4139557494||Version=EM64W-G09 RevD.01|State=1-A|HF=-500.4886689|RMSD=9.931e-009|RMSF=1.246e-005|Dipo le=-0.1112811,-0.0003754,-0.102413|Quadrupole=-1.0467302,-1.3275115,2. 3742417,0.0010408,-2.0468699,-0.0005928|PG=C01 [X(C9H12O2)]||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 1 hours 11 minutes 35.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 14:22:31 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\exo\exo TS opt freq B.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.431654741,-0.0000619135,0.3348742423 C,0,-0.7396163716,0.694977235,-0.9977980751 C,0,-0.7400667935,-0.6942399948,-0.9984989134 H,0,-3.5083448087,-0.0000472226,0.1195783944 H,0,-0.4603069131,1.345020784,-1.8101997702 H,0,-0.4595738309,-1.344195289,-1.8104946126 H,0,-2.2644910304,-0.0005115581,1.4207422016 O,0,-1.8231271095,-1.1478367256,-0.2494496886 O,0,-1.8231341852,1.1480276593,-0.2486545776 C,0,1.1754207418,1.3643975048,0.1164744058 C,0,2.1181899592,0.7042971065,-0.6570264824 C,0,2.1185950191,-0.7034581442,-0.6572548863 C,0,1.1768650027,-1.3646527344,0.1163444347 C,0,0.7295682438,-0.7796011505,1.440384958 C,0,0.7294538432,0.7785766878,1.4407320528 H,0,1.0730001878,2.4445949213,0.0228472919 H,0,1.0746999388,-2.444791084,0.0218505389 H,0,-0.2534441239,-1.1841937704,1.705420986 H,0,1.4193383073,1.1412848677,2.2153533468 H,0,-0.253345548,1.1828674448,1.7069169591 H,0,1.4186635868,-1.1425344225,2.2156275399 H,0,2.6835348505,1.2451116114,-1.4135225965 H,0,2.6842697747,-1.243665813,-1.4139557494 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4245 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.393 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.3145 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0772 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3928 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.3167 calculate D2E/DX2 analytically ! ! R12 R(7,18) 2.3508 calculate D2E/DX2 analytically ! ! R13 R(7,20) 2.351 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3867 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.5152 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4078 calculate D2E/DX2 analytically ! ! R18 R(11,22) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3865 calculate D2E/DX2 analytically ! ! R20 R(12,23) 1.0883 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5151 calculate D2E/DX2 analytically ! ! R22 R(13,17) 1.0891 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5582 calculate D2E/DX2 analytically ! ! R24 R(14,18) 1.0956 calculate D2E/DX2 analytically ! ! R25 R(14,21) 1.0989 calculate D2E/DX2 analytically ! ! R26 R(15,19) 1.0989 calculate D2E/DX2 analytically ! ! R27 R(15,20) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0595 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.7843 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7905 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.8829 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.8906 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3916 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.0927 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9807 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 106.8421 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2659 calculate D2E/DX2 analytically ! ! A11 A(5,2,10) 88.5107 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 106.8939 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1315 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.0054 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 106.7906 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2906 calculate D2E/DX2 analytically ! ! A17 A(6,3,13) 88.4346 calculate D2E/DX2 analytically ! ! A18 A(8,3,13) 106.8814 calculate D2E/DX2 analytically ! ! A19 A(1,7,18) 104.4806 calculate D2E/DX2 analytically ! ! A20 A(1,7,20) 104.4931 calculate D2E/DX2 analytically ! ! A21 A(18,7,20) 60.4554 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8814 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.886 calculate D2E/DX2 analytically ! ! A24 A(2,10,11) 98.9925 calculate D2E/DX2 analytically ! ! A25 A(2,10,15) 93.7503 calculate D2E/DX2 analytically ! ! A26 A(2,10,16) 99.6522 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 120.2377 calculate D2E/DX2 analytically ! ! A28 A(11,10,16) 119.2182 calculate D2E/DX2 analytically ! ! A29 A(15,10,16) 115.5275 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 118.4453 calculate D2E/DX2 analytically ! ! A31 A(10,11,22) 120.2897 calculate D2E/DX2 analytically ! ! A32 A(12,11,22) 119.7803 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 118.4623 calculate D2E/DX2 analytically ! ! A34 A(11,12,23) 119.7778 calculate D2E/DX2 analytically ! ! A35 A(13,12,23) 120.2821 calculate D2E/DX2 analytically ! ! A36 A(3,13,12) 98.9463 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 93.6989 calculate D2E/DX2 analytically ! ! A38 A(3,13,17) 99.6505 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 120.2625 calculate D2E/DX2 analytically ! ! A40 A(12,13,17) 119.2265 calculate D2E/DX2 analytically ! ! A41 A(14,13,17) 115.5386 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.7289 calculate D2E/DX2 analytically ! ! A43 A(13,14,18) 109.4941 calculate D2E/DX2 analytically ! ! A44 A(13,14,21) 107.6892 calculate D2E/DX2 analytically ! ! A45 A(15,14,18) 111.6652 calculate D2E/DX2 analytically ! ! A46 A(15,14,21) 109.2785 calculate D2E/DX2 analytically ! ! A47 A(18,14,21) 105.6656 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 112.732 calculate D2E/DX2 analytically ! ! A49 A(10,15,19) 107.6798 calculate D2E/DX2 analytically ! ! A50 A(10,15,20) 109.4948 calculate D2E/DX2 analytically ! ! A51 A(14,15,19) 109.2798 calculate D2E/DX2 analytically ! ! A52 A(14,15,20) 111.6635 calculate D2E/DX2 analytically ! ! A53 A(19,15,20) 105.6713 calculate D2E/DX2 analytically ! ! A54 A(7,18,14) 123.5271 calculate D2E/DX2 analytically ! ! A55 A(7,20,15) 123.5108 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,18) 148.6648 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,20) -148.6747 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,18) 27.6514 calculate D2E/DX2 analytically ! ! D4 D(8,1,7,20) 90.3119 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,18) -90.3092 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,20) -27.6487 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 128.3579 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -110.4633 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) 9.0353 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -128.3733 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 110.439 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) -9.0546 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.1243 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) -143.6327 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,13) 101.2331 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) 143.7254 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0316 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,13) -115.1658 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,6) -101.1112 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,8) 115.1318 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,13) -0.0024 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) 5.6745 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) 154.3954 calculate D2E/DX2 analytically ! ! D24 D(10,2,9,1) -109.4555 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,11) 56.5282 calculate D2E/DX2 analytically ! ! D26 D(3,2,10,15) -64.8928 calculate D2E/DX2 analytically ! ! D27 D(3,2,10,16) 178.4137 calculate D2E/DX2 analytically ! ! D28 D(5,2,10,11) -71.9691 calculate D2E/DX2 analytically ! ! D29 D(5,2,10,15) 166.6099 calculate D2E/DX2 analytically ! ! D30 D(5,2,10,16) 49.9164 calculate D2E/DX2 analytically ! ! D31 D(9,2,10,11) 173.0854 calculate D2E/DX2 analytically ! ! D32 D(9,2,10,15) 51.6644 calculate D2E/DX2 analytically ! ! D33 D(9,2,10,16) -65.0292 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) -5.624 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) -154.4843 calculate D2E/DX2 analytically ! ! D36 D(13,3,8,1) 109.4516 calculate D2E/DX2 analytically ! ! D37 D(2,3,13,12) -56.5181 calculate D2E/DX2 analytically ! ! D38 D(2,3,13,14) 64.9088 calculate D2E/DX2 analytically ! ! D39 D(2,3,13,17) -178.398 calculate D2E/DX2 analytically ! ! D40 D(6,3,13,12) 71.982 calculate D2E/DX2 analytically ! ! D41 D(6,3,13,14) -166.5911 calculate D2E/DX2 analytically ! ! D42 D(6,3,13,17) -49.8979 calculate D2E/DX2 analytically ! ! D43 D(8,3,13,12) -173.0725 calculate D2E/DX2 analytically ! ! D44 D(8,3,13,14) -51.6455 calculate D2E/DX2 analytically ! ! D45 D(8,3,13,17) 65.0477 calculate D2E/DX2 analytically ! ! D46 D(1,7,18,14) 72.6391 calculate D2E/DX2 analytically ! ! D47 D(20,7,18,14) -26.03 calculate D2E/DX2 analytically ! ! D48 D(1,7,20,15) -72.5802 calculate D2E/DX2 analytically ! ! D49 D(18,7,20,15) 26.0676 calculate D2E/DX2 analytically ! ! D50 D(2,10,11,12) -65.2555 calculate D2E/DX2 analytically ! ! D51 D(2,10,11,22) 100.8167 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,12) 34.468 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,22) -159.4598 calculate D2E/DX2 analytically ! ! D54 D(16,10,11,12) -171.6955 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,22) -5.6233 calculate D2E/DX2 analytically ! ! D56 D(2,10,15,14) 70.0154 calculate D2E/DX2 analytically ! ! D57 D(2,10,15,19) -169.3686 calculate D2E/DX2 analytically ! ! D58 D(2,10,15,20) -54.9378 calculate D2E/DX2 analytically ! ! D59 D(11,10,15,14) -32.6653 calculate D2E/DX2 analytically ! ! D60 D(11,10,15,19) 87.9507 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,20) -157.6185 calculate D2E/DX2 analytically ! ! D62 D(16,10,15,14) 172.5781 calculate D2E/DX2 analytically ! ! D63 D(16,10,15,19) -66.8059 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,20) 47.625 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) -0.031 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,23) 166.1449 calculate D2E/DX2 analytically ! ! D67 D(22,11,12,13) -166.176 calculate D2E/DX2 analytically ! ! D68 D(22,11,12,23) -0.0002 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,3) 65.2442 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,14) -34.3962 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,17) 171.6556 calculate D2E/DX2 analytically ! ! D72 D(23,12,13,3) -100.8598 calculate D2E/DX2 analytically ! ! D73 D(23,12,13,14) 159.4998 calculate D2E/DX2 analytically ! ! D74 D(23,12,13,17) 5.5517 calculate D2E/DX2 analytically ! ! D75 D(3,13,14,15) -70.0356 calculate D2E/DX2 analytically ! ! D76 D(3,13,14,18) 54.917 calculate D2E/DX2 analytically ! ! D77 D(3,13,14,21) 169.3457 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,15) 32.5642 calculate D2E/DX2 analytically ! ! D79 D(12,13,14,18) 157.5168 calculate D2E/DX2 analytically ! ! D80 D(12,13,14,21) -88.0545 calculate D2E/DX2 analytically ! ! D81 D(17,13,14,15) -172.5723 calculate D2E/DX2 analytically ! ! D82 D(17,13,14,18) -47.6198 calculate D2E/DX2 analytically ! ! D83 D(17,13,14,21) 66.8089 calculate D2E/DX2 analytically ! ! D84 D(13,14,15,10) 0.0546 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,19) -119.641 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,20) 123.8166 calculate D2E/DX2 analytically ! ! D87 D(18,14,15,10) -123.7054 calculate D2E/DX2 analytically ! ! D88 D(18,14,15,19) 116.5991 calculate D2E/DX2 analytically ! ! D89 D(18,14,15,20) 0.0566 calculate D2E/DX2 analytically ! ! D90 D(21,14,15,10) 119.7591 calculate D2E/DX2 analytically ! ! D91 D(21,14,15,19) 0.0635 calculate D2E/DX2 analytically ! ! D92 D(21,14,15,20) -116.4789 calculate D2E/DX2 analytically ! ! D93 D(13,14,18,7) -101.513 calculate D2E/DX2 analytically ! ! D94 D(15,14,18,7) 24.0534 calculate D2E/DX2 analytically ! ! D95 D(21,14,18,7) 142.7626 calculate D2E/DX2 analytically ! ! D96 D(10,15,20,7) 101.4312 calculate D2E/DX2 analytically ! ! D97 D(14,15,20,7) -24.1386 calculate D2E/DX2 analytically ! ! D98 D(19,15,20,7) -142.852 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 -2.431655 -0.000062 0.334874 2 6 0 -0.739616 0.694977 -0.997798 3 6 0 -0.740067 -0.694240 -0.998499 4 1 0 -3.508345 -0.000047 0.119578 5 1 0 -0.460307 1.345021 -1.810200 6 1 0 -0.459574 -1.344195 -1.810495 7 1 0 -2.264491 -0.000512 1.420742 8 8 0 -1.823127 -1.147837 -0.249450 9 8 0 -1.823134 1.148028 -0.248655 10 6 0 1.175421 1.364398 0.116474 11 6 0 2.118190 0.704297 -0.657026 12 6 0 2.118595 -0.703458 -0.657255 13 6 0 1.176865 -1.364653 0.116344 14 6 0 0.729568 -0.779601 1.440385 15 6 0 0.729454 0.778577 1.440732 16 1 0 1.073000 2.444595 0.022847 17 1 0 1.074700 -2.444791 0.021851 18 1 0 -0.253444 -1.184194 1.705421 19 1 0 1.419338 1.141285 2.215353 20 1 0 -0.253346 1.182867 1.706917 21 1 0 1.418664 -1.142534 2.215628 22 1 0 2.683535 1.245112 -1.413523 23 1 0 2.684270 -1.243666 -1.413956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263203 0.000000 3 C 2.263015 1.389217 0.000000 4 H 1.098004 3.065525 3.065186 0.000000 5 H 3.208863 1.077296 2.212625 3.850167 0.000000 6 H 3.209113 2.212945 1.077244 3.850574 2.689216 7 H 1.098660 2.942496 2.942423 1.800055 3.937578 8 O 1.424474 2.264947 1.392783 2.072091 3.241536 9 O 1.424399 1.393012 2.264785 2.072102 2.081953 10 C 3.862699 2.314540 3.024937 4.878461 2.527460 11 C 4.709679 2.878067 3.200335 5.723383 2.896374 12 C 4.709974 3.200151 2.878972 5.723697 3.489453 13 C 3.864101 3.025936 2.316669 4.879892 3.705973 14 C 3.438483 3.205873 2.848731 4.506899 4.061542 15 C 3.438285 2.848085 3.206014 4.506733 3.507841 16 H 4.284427 2.718172 3.765985 5.193684 2.630619 17 H 4.285931 3.766905 2.720096 5.195250 4.480550 18 H 2.832873 3.327918 2.790706 3.809393 4.335817 19 H 4.434977 3.896745 4.284977 5.475123 4.447432 20 H 2.833170 2.791053 3.328619 3.809718 3.526930 21 H 4.434797 4.284942 3.897652 5.474862 5.091733 22 H 5.547298 3.491911 3.956561 6.499246 3.170343 23 H 5.547760 3.956579 3.492929 6.499753 4.092270 6 7 8 9 10 6 H 0.000000 7 H 3.937525 0.000000 8 O 2.081993 2.073812 0.000000 9 O 3.241885 2.073843 2.295865 0.000000 10 C 3.704442 3.923912 3.928932 3.028443 0.000000 11 C 3.488793 4.901201 4.373843 3.987192 1.386669 12 C 2.896111 4.901393 3.987600 4.374035 2.400888 13 C 2.528054 3.924954 3.029978 3.930239 2.729051 14 C 3.507284 3.093826 3.083406 3.617305 2.558956 15 C 4.060840 3.093717 3.617106 3.083217 1.515167 16 H 4.479381 4.367093 4.622474 3.184713 1.089074 17 H 2.631121 4.368249 3.186392 4.623739 3.811695 18 H 3.525585 2.350841 2.507338 3.423681 3.325917 19 H 5.090715 3.937728 4.672142 4.072470 2.124751 20 H 4.335984 2.350955 3.423999 2.507929 2.145655 21 H 4.447258 3.937218 4.072572 4.672110 3.278768 22 H 4.091605 5.836745 5.233667 4.655793 2.151634 23 H 3.170347 5.837052 4.656381 5.234006 3.379473 11 12 13 14 15 11 C 0.000000 12 C 1.407755 0.000000 13 C 2.400989 1.386539 0.000000 14 C 2.920507 2.516999 1.515072 0.000000 15 C 2.516882 2.920221 2.558830 1.558178 0.000000 16 H 2.140861 3.386155 3.811810 3.538757 2.214506 17 H 3.386222 2.140827 1.089066 2.214546 3.538717 18 H 3.843463 3.382294 2.145580 1.095560 2.211022 19 H 2.988297 3.484812 3.277858 2.183154 1.098879 20 H 3.382520 3.843649 3.326452 2.210982 1.095536 21 H 3.486010 2.989339 2.124804 1.098897 2.183149 22 H 1.088293 2.165184 3.379559 4.007772 3.490395 23 H 2.165167 1.088305 2.151447 3.490483 4.007495 16 17 18 19 20 16 H 0.000000 17 H 4.889386 0.000000 18 H 4.214097 2.487465 0.000000 19 H 2.574034 4.217840 2.909653 0.000000 20 H 2.487416 4.214625 2.367062 1.748745 0.000000 21 H 4.218443 2.574265 1.748711 2.283819 2.908934 22 H 2.468955 4.273643 4.924955 3.844179 4.285590 23 H 4.273624 2.468797 4.285348 4.523265 4.925190 21 22 23 21 H 0.000000 22 H 4.524542 0.000000 23 H 3.845239 2.488778 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404296 -0.000590 0.418555 2 6 0 -0.758376 0.695350 -0.970223 3 6 0 -0.758680 -0.693867 -0.971608 4 1 0 -3.487651 -0.000619 0.239792 5 1 0 -0.506779 1.345838 -1.791278 6 1 0 -0.505726 -1.343377 -1.792952 7 1 0 -2.200508 -0.001559 1.498149 8 8 0 -1.815735 -1.147988 -0.186591 9 8 0 -1.815997 1.147875 -0.184640 10 6 0 1.193164 1.364481 0.078990 11 6 0 2.109318 0.704899 -0.726281 12 6 0 2.109888 -0.702856 -0.727232 13 6 0 1.194938 -1.364568 0.077437 14 6 0 0.792599 -0.780240 1.416140 15 6 0 0.792305 0.777937 1.417276 16 1 0 1.087503 2.444711 -0.010576 17 1 0 1.089768 -2.444674 -0.014092 18 1 0 -0.180839 -1.185102 1.714063 19 1 0 1.507945 1.140355 2.168308 20 1 0 -0.180980 1.181958 1.716747 21 1 0 1.507560 -1.143464 2.167454 22 1 0 2.648691 1.246170 -1.501190 23 1 0 2.649716 -1.242607 -1.502901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100691 1.0127120 0.9486531 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.543460756625 -0.001115737542 0.790954117623 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.543460756625 -0.001115737542 0.790954117623 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.543460756625 -0.001115737542 0.790954117623 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.543460756625 -0.001115737542 0.790954117623 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.433123470240 1.314021431781 -1.833455793723 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.433123470240 1.314021431781 -1.833455793723 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.433123470240 1.314021431781 -1.833455793723 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.433123470240 1.314021431781 -1.833455793723 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.433697051397 -1.311217776426 -1.836073041999 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.433697051397 -1.311217776426 -1.836073041999 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.433697051397 -1.311217776426 -1.836073041999 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.433697051397 -1.311217776426 -1.836073041999 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -6.590704523507 -0.001168832118 0.453140494480 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -6.590704523507 -0.001168832118 0.453140494480 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.957672658179 2.543265738361 -3.385024239701 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.957672658179 2.543265738361 -3.385024239701 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.955683856178 -2.538614997306 -3.388187805120 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.955683856178 -2.538614997306 -3.388187805120 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -4.158357247517 -0.002945889707 2.831090623697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -4.158357247517 -0.002945889707 2.831090623697 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.431242111520 -2.169383673458 -0.352605774700 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.431242111520 -2.169383673458 -0.352605774700 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.431242111520 -2.169383673458 -0.352605774700 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.431242111520 -2.169383673458 -0.352605774700 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.431736633410 2.169169917094 -0.348918205245 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.431736633410 2.169169917094 -0.348918205245 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.431736633410 2.169169917094 -0.348918205245 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.431736633410 2.169169917094 -0.348918205245 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.254752905403 2.578496018730 0.149269926450 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.254752905403 2.578496018730 0.149269926450 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.254752905403 2.578496018730 0.149269926450 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.254752905403 2.578496018730 0.149269926450 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.986033349113 1.332065696509 -1.372472950740 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 3.986033349113 1.332065696509 -1.372472950740 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 3.986033349113 1.332065696509 -1.372472950740 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.986033349113 1.332065696509 -1.372472950740 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 3.987109955112 -1.328205509590 -1.374270252247 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 3.987109955112 -1.328205509590 -1.374270252247 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 3.987109955112 -1.328205509590 -1.374270252247 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 3.987109955112 -1.328205509590 -1.374270252247 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 2.258104637389 -2.578660339635 0.146334379945 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 2.258104637389 -2.578660339635 0.146334379945 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 2.258104637389 -2.578660339635 0.146334379945 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 2.258104637389 -2.578660339635 0.146334379945 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.497794575402 -1.474440461579 2.676117590313 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 1.497794575402 -1.474440461579 2.676117590313 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 1.497794575402 -1.474440461579 2.676117590313 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.497794575402 -1.474440461579 2.676117590313 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 1.497239652431 1.470088165606 2.678263670206 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 1.497239652431 1.470088165606 2.678263670206 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 1.497239652431 1.470088165606 2.678263670206 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 1.497239652431 1.470088165606 2.678263670206 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 2.055083441931 4.619834355336 -0.019985234582 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 2.055083441931 4.619834355336 -0.019985234582 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 2.059362879617 -4.619763522271 -0.026630576240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 2.059362879617 -4.619763522271 -0.026630576240 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -0.341736743766 -2.239518956630 3.239108975687 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -0.341736743766 -2.239518956630 3.239108975687 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 2.849603465840 2.154958295326 4.097507907570 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 2.849603465840 2.154958295326 4.097507907570 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.342003436750 2.233576493325 3.244181245613 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.342003436750 2.233576493325 3.244181245613 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.848875857597 -2.160834556680 4.095894908663 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.848875857597 -2.160834556680 4.095894908663 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.005301500756 2.354919749749 -2.836838115347 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 5.005301500756 2.354919749749 -2.836838115347 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.007238500060 -2.348186753590 -2.840072220119 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.007238500060 -2.348186753590 -2.840072220119 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5292554759 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\exo\exo TS opt freq B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668936 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.36D-13 1.17D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.00D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22885 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84205 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02722 1.09207 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42711 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16026 2.23009 2.25487 Alpha virt. eigenvalues -- 2.26204 2.27984 2.29195 2.30957 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52228 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37019 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 2 2S 0.00024 0.00025 0.04864 -0.00058 -0.00001 3 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 4 2PY -0.00031 0.00029 0.00000 0.00000 -0.00008 5 2PZ -0.00014 -0.00015 -0.00067 -0.00010 0.00000 6 3S -0.00197 -0.00207 -0.01350 0.00274 0.00003 7 3PX -0.00029 -0.00031 -0.00060 0.00136 0.00001 8 3PY 0.00082 -0.00078 0.00000 0.00000 -0.00025 9 3PZ 0.00040 0.00042 -0.00001 -0.00099 -0.00001 10 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 11 4YY 0.00027 0.00028 -0.00875 0.00003 0.00000 12 4ZZ 0.00007 0.00007 -0.00878 0.00002 0.00000 13 4XY -0.00010 0.00009 0.00000 0.00000 0.00002 14 4XZ -0.00007 -0.00007 -0.00006 -0.00025 0.00000 15 4YZ 0.00012 -0.00011 0.00000 0.00000 -0.00003 16 2 C 1S -0.00001 0.00001 -0.00012 0.69523 0.70911 17 2S 0.00005 0.00031 -0.00038 0.03426 0.03594 18 2PX 0.00005 -0.00026 -0.00006 -0.00040 -0.00036 19 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 20 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 21 3S 0.00033 -0.00223 0.00089 -0.00698 -0.01906 22 3PX -0.00042 0.00102 -0.00066 -0.00005 0.00024 23 3PY -0.00004 -0.00064 -0.00057 -0.00052 0.00480 24 3PZ 0.00045 -0.00086 0.00080 -0.00078 -0.00265 25 4XX -0.00004 0.00012 0.00007 -0.00633 -0.00617 26 4YY -0.00011 0.00010 -0.00003 -0.00639 -0.00596 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0.00003 186 22 H 1S 0.00001 0.00020 0.00000 0.00000 0.00000 187 2S 0.00015 0.00283 -0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 -0.00008 0.00000 0.00000 0.00000 171 172 173 174 175 171 4XY 0.00096 172 4XZ 0.00000 0.00130 173 4YZ 0.00000 0.00000 0.00091 174 16 H 1S 0.00000 0.00000 0.00004 0.21714 175 2S 0.00001 -0.00001 0.00010 0.11577 0.16496 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 178 18 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 179 2S 0.00028 -0.00001 0.00002 0.00000 -0.00015 180 19 H 1S 0.00086 0.00338 0.00098 0.00000 -0.00015 181 2S 0.00021 0.00078 0.00021 -0.00017 -0.00034 182 20 H 1S 0.00195 0.00105 0.00021 -0.00001 -0.00027 183 2S 0.00042 0.00029 0.00003 -0.00039 -0.00001 184 21 H 1S 0.00003 0.00000 0.00003 0.00000 0.00000 185 2S 0.00017 -0.00003 0.00015 0.00000 -0.00011 186 22 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00105 187 2S 0.00000 -0.00001 0.00000 -0.00104 -0.00589 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 176 177 178 179 180 176 17 H 1S 0.21713 177 2S 0.11577 0.16496 178 18 H 1S -0.00001 -0.00027 0.21593 179 2S -0.00039 -0.00001 0.11187 0.16630 180 19 H 1S 0.00000 0.00000 0.00000 0.00041 0.21529 181 2S 0.00000 -0.00011 0.00039 0.00361 0.11393 182 20 H 1S 0.00000 0.00000 -0.00003 -0.00165 -0.00052 183 2S 0.00000 -0.00015 -0.00165 -0.00907 -0.00841 184 21 H 1S 0.00000 -0.00015 -0.00052 -0.00841 -0.00005 185 2S -0.00017 -0.00034 -0.00818 -0.02547 -0.00202 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00014 0.00000 0.00002 0.00000 188 23 H 1S -0.00001 -0.00105 0.00000 0.00000 0.00000 189 2S -0.00104 -0.00590 0.00000 -0.00019 0.00000 181 182 183 184 185 181 2S 0.15892 182 20 H 1S -0.00817 0.21593 183 2S -0.02545 0.11186 0.16626 184 21 H 1S -0.00202 0.00000 0.00041 0.21529 185 2S -0.00836 0.00038 0.00361 0.11394 0.15894 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00005 0.00000 -0.00019 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00002 0.00000 -0.00005 186 187 188 189 186 22 H 1S 0.21693 187 2S 0.11782 0.17163 188 23 H 1S -0.00001 -0.00093 0.21693 189 2S -0.00093 -0.00553 0.11783 0.17164 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.70992 3 2PX 0.72997 4 2PY 0.53059 5 2PZ 0.72497 6 3S 0.45533 7 3PX 0.24760 8 3PY 0.09849 9 3PZ 0.23705 10 4XX 0.01406 11 4YY 0.00335 12 4ZZ 0.01373 13 4XY 0.01769 14 4XZ 0.00681 15 4YZ 0.01936 16 2 C 1S 1.99219 17 2S 0.70392 18 2PX 0.59315 19 2PY 0.75713 20 2PZ 0.65424 21 3S 0.49510 22 3PX 0.25387 23 3PY 0.17404 24 3PZ 0.26757 25 4XX -0.00742 26 4YY 0.00528 27 4ZZ -0.00003 28 4XY 0.01111 29 4XZ 0.01091 30 4YZ 0.01425 31 3 C 1S 1.99219 32 2S 0.70396 33 2PX 0.59320 34 2PY 0.75705 35 2PZ 0.65435 36 3S 0.49485 37 3PX 0.25387 38 3PY 0.17394 39 3PZ 0.26765 40 4XX -0.00743 41 4YY 0.00525 42 4ZZ -0.00002 43 4XY 0.01113 44 4XZ 0.01090 45 4YZ 0.01425 46 4 H 1S 0.54013 47 2S 0.30935 48 5 H 1S 0.52971 49 2S 0.30215 50 6 H 1S 0.52970 51 2S 0.30211 52 7 H 1S 0.54161 53 2S 0.31782 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93698 57 2PY 0.96368 58 2PZ 1.01224 59 3S 1.00624 60 3PX 0.52120 61 3PY 0.55968 62 3PZ 0.56866 63 4XX 0.00128 64 4YY -0.00123 65 4ZZ -0.00483 66 4XY 0.00766 67 4XZ 0.00371 68 4YZ 0.00696 69 9 O 1S 1.99234 70 2S 0.89931 71 2PX 0.93692 72 2PY 0.96344 73 2PZ 1.01253 74 3S 1.00627 75 3PX 0.52120 76 3PY 0.55953 77 3PZ 0.56896 78 4XX 0.00129 79 4YY -0.00121 80 4ZZ -0.00485 81 4XY 0.00765 82 4XZ 0.00371 83 4YZ 0.00695 84 10 C 1S 1.99262 85 2S 0.70382 86 2PX 0.61237 87 2PY 0.72532 88 2PZ 0.68242 89 3S 0.59632 90 3PX 0.32759 91 3PY 0.24315 92 3PZ 0.25793 93 4XX -0.01514 94 4YY 0.01156 95 4ZZ -0.00535 96 4XY 0.00395 97 4XZ 0.00662 98 4YZ 0.00631 99 11 C 1S 1.99191 100 2S 0.70499 101 2PX 0.64897 102 2PY 0.74791 103 2PZ 0.68318 104 3S 0.50004 105 3PX 0.32191 106 3PY 0.20210 107 3PZ 0.30109 108 4XX -0.01176 109 4YY 0.00155 110 4ZZ -0.00528 111 4XY 0.00869 112 4XZ 0.00540 113 4YZ 0.00997 114 12 C 1S 1.99191 115 2S 0.70503 116 2PX 0.64891 117 2PY 0.74799 118 2PZ 0.68315 119 3S 0.50001 120 3PX 0.32206 121 3PY 0.20196 122 3PZ 0.30107 123 4XX -0.01177 124 4YY 0.00154 125 4ZZ -0.00526 126 4XY 0.00869 127 4XZ 0.00540 128 4YZ 0.00997 129 13 C 1S 1.99262 130 2S 0.70384 131 2PX 0.61232 132 2PY 0.72538 133 2PZ 0.68249 134 3S 0.59607 135 3PX 0.32779 136 3PY 0.24306 137 3PZ 0.25794 138 4XX -0.01516 139 4YY 0.01157 140 4ZZ -0.00535 141 4XY 0.00395 142 4XZ 0.00661 143 4YZ 0.00631 144 14 C 1S 1.99220 145 2S 0.68131 146 2PX 0.72497 147 2PY 0.68461 148 2PZ 0.69615 149 3S 0.58935 150 3PX 0.33284 151 3PY 0.27014 152 3PZ 0.28726 153 4XX 0.00504 154 4YY -0.00216 155 4ZZ -0.00062 156 4XY 0.00717 157 4XZ 0.00968 158 4YZ 0.00761 159 15 C 1S 1.99220 160 2S 0.68132 161 2PX 0.72500 162 2PY 0.68459 163 2PZ 0.69613 164 3S 0.58933 165 3PX 0.33283 166 3PY 0.27006 167 3PZ 0.28728 168 4XX 0.00505 169 4YY -0.00217 170 4ZZ -0.00062 171 4XY 0.00716 172 4XZ 0.00969 173 4YZ 0.00762 174 16 H 1S 0.53359 175 2S 0.34360 176 17 H 1S 0.53358 177 2S 0.34362 178 18 H 1S 0.53198 179 2S 0.32147 180 19 H 1S 0.52953 181 2S 0.32408 182 20 H 1S 0.53199 183 2S 0.32148 184 21 H 1S 0.52952 185 2S 0.32410 186 22 H 1S 0.53307 187 2S 0.35111 188 23 H 1S 0.53307 189 2S 0.35110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669041 -0.058184 -0.058168 0.366212 0.005647 0.005651 2 C -0.058184 4.923834 0.490225 0.003985 0.381031 -0.042183 3 C -0.058168 0.490225 4.923592 0.003978 -0.042174 0.381024 4 H 0.366212 0.003985 0.003978 0.618353 0.000082 0.000081 5 H 0.005647 0.381031 -0.042174 0.000082 0.540784 -0.000191 6 H 0.005651 -0.042183 0.381024 0.000081 -0.000191 0.540626 7 H 0.360633 0.004881 0.004893 -0.072757 -0.000394 -0.000393 8 O 0.255604 -0.039175 0.230705 -0.035476 0.002500 -0.036727 9 O 0.255707 0.230582 -0.039170 -0.035486 -0.036740 0.002501 10 C 0.000260 0.109782 -0.006331 -0.000074 -0.018681 0.001040 11 C -0.000127 -0.017000 -0.022862 0.000006 -0.004217 0.002110 12 C -0.000126 -0.022809 -0.016794 0.000006 0.002103 -0.004212 13 C 0.000262 -0.006315 0.109537 -0.000074 0.001041 -0.018580 14 C -0.000448 -0.014398 -0.004078 0.000065 0.000285 0.000456 15 C -0.000444 -0.004163 -0.014440 0.000065 0.000466 0.000286 16 H -0.000038 -0.008920 0.001103 0.000000 -0.000384 -0.000034 17 H -0.000038 0.001096 -0.008886 0.000000 -0.000033 -0.000376 18 H -0.000292 0.000553 -0.010525 0.000259 -0.000050 0.000522 19 H -0.000014 0.002067 0.000341 -0.000002 -0.000059 0.000003 20 H -0.000290 -0.010485 0.000554 0.000258 0.000522 -0.000050 21 H -0.000014 0.000341 0.002062 -0.000002 0.000003 -0.000059 22 H 0.000000 0.000629 -0.000075 0.000000 0.000299 0.000020 23 H 0.000000 -0.000073 0.000632 0.000000 0.000020 0.000297 7 8 9 10 11 12 1 C 0.360633 0.255604 0.255707 0.000260 -0.000127 -0.000126 2 C 0.004881 -0.039175 0.230582 0.109782 -0.017000 -0.022809 3 C 0.004893 0.230705 -0.039170 -0.006331 -0.022862 -0.016794 4 H -0.072757 -0.035476 -0.035486 -0.000074 0.000006 0.000006 5 H -0.000394 0.002500 -0.036740 -0.018681 -0.004217 0.002103 6 H -0.000393 -0.036727 0.002501 0.001040 0.002110 -0.004212 7 H 0.665480 -0.050925 -0.050929 0.000715 -0.000062 -0.000061 8 O -0.050925 8.190467 -0.042482 -0.000390 0.000475 0.000577 9 O -0.050929 -0.042482 8.190669 -0.010807 0.000583 0.000473 10 C 0.000715 -0.000390 -0.010807 4.999411 0.553244 -0.043921 11 C -0.000062 0.000475 0.000583 0.553244 4.906569 0.509929 12 C -0.000061 0.000577 0.000473 -0.043921 0.509929 4.905914 13 C 0.000712 -0.010786 -0.000387 -0.022709 -0.043971 0.553589 14 C 0.000525 -0.004501 0.000317 -0.033017 -0.031227 -0.023533 15 C 0.000520 0.000323 -0.004490 0.374444 -0.023506 -0.031233 16 H 0.000009 -0.000011 0.000524 0.361910 -0.042418 0.007381 17 H 0.000009 0.000523 -0.000011 0.000136 0.007378 -0.042415 18 H -0.001805 0.013091 0.000124 0.001384 0.001075 0.003488 19 H 0.000088 -0.000028 0.000029 -0.039432 -0.005873 0.001692 20 H -0.001798 0.000123 0.013062 -0.033814 0.003497 0.001072 21 H 0.000088 0.000029 -0.000028 0.002390 0.001684 -0.005855 22 H 0.000000 0.000001 -0.000014 -0.052129 0.367139 -0.051738 23 H 0.000000 -0.000014 0.000001 0.006078 -0.051764 0.367123 13 14 15 16 17 18 1 C 0.000262 -0.000448 -0.000444 -0.000038 -0.000038 -0.000292 2 C -0.006315 -0.014398 -0.004163 -0.008920 0.001096 0.000553 3 C 0.109537 -0.004078 -0.014440 0.001103 -0.008886 -0.010525 4 H -0.000074 0.000065 0.000065 0.000000 0.000000 0.000259 5 H 0.001041 0.000285 0.000466 -0.000384 -0.000033 -0.000050 6 H -0.018580 0.000456 0.000286 -0.000034 -0.000376 0.000522 7 H 0.000712 0.000525 0.000520 0.000009 0.000009 -0.001805 8 O -0.010786 -0.004501 0.000323 -0.000011 0.000523 0.013091 9 O -0.000387 0.000317 -0.004490 0.000524 -0.000011 0.000124 10 C -0.022709 -0.033017 0.374444 0.361910 0.000136 0.001384 11 C -0.043971 -0.031227 -0.023506 -0.042418 0.007378 0.001075 12 C 0.553589 -0.023533 -0.031233 0.007381 -0.042415 0.003488 13 C 4.999130 0.374514 -0.033030 0.000138 0.361917 -0.033809 14 C 0.374514 5.060546 0.333674 0.005215 -0.051204 0.352735 15 C -0.033030 0.333674 5.060597 -0.051194 0.005215 -0.027668 16 H 0.000138 0.005215 -0.051194 0.613636 -0.000004 -0.000156 17 H 0.361917 -0.051204 0.005215 -0.000004 0.613632 -0.000665 18 H -0.033809 0.352735 -0.027668 -0.000156 -0.000665 0.605961 19 H 0.002378 -0.034052 0.375813 -0.000657 -0.000112 0.004407 20 H 0.001393 -0.027678 0.352762 -0.000667 -0.000156 -0.012410 21 H -0.039440 0.375832 -0.034070 -0.000112 -0.000656 -0.042582 22 H 0.006076 -0.000155 0.005697 -0.007993 -0.000145 0.000017 23 H -0.052125 0.005699 -0.000156 -0.000145 -0.007996 -0.000199 19 20 21 22 23 1 C -0.000014 -0.000290 -0.000014 0.000000 0.000000 2 C 0.002067 -0.010485 0.000341 0.000629 -0.000073 3 C 0.000341 0.000554 0.002062 -0.000075 0.000632 4 H -0.000002 0.000258 -0.000002 0.000000 0.000000 5 H -0.000059 0.000522 0.000003 0.000299 0.000020 6 H 0.000003 -0.000050 -0.000059 0.000020 0.000297 7 H 0.000088 -0.001798 0.000088 0.000000 0.000000 8 O -0.000028 0.000123 0.000029 0.000001 -0.000014 9 O 0.000029 0.013062 -0.000028 -0.000014 0.000001 10 C -0.039432 -0.033814 0.002390 -0.052129 0.006078 11 C -0.005873 0.003497 0.001684 0.367139 -0.051764 12 C 0.001692 0.001072 -0.005855 -0.051738 0.367123 13 C 0.002378 0.001393 -0.039440 0.006076 -0.052125 14 C -0.034052 -0.027678 0.375832 -0.000155 0.005699 15 C 0.375813 0.352762 -0.034070 0.005697 -0.000156 16 H -0.000657 -0.000667 -0.000112 -0.007993 -0.000145 17 H -0.000112 -0.000156 -0.000656 -0.000145 -0.007996 18 H 0.004407 -0.012410 -0.042582 0.000017 -0.000199 19 H 0.602083 -0.042558 -0.012448 -0.000050 -0.000001 20 H -0.042558 0.605917 0.004403 -0.000199 0.000017 21 H -0.012448 0.004403 0.602111 -0.000001 -0.000050 22 H -0.000050 -0.000199 -0.000001 0.624207 -0.007408 23 H -0.000001 0.000017 -0.000050 -0.007408 0.624233 Mulliken charges: 1 1 C 0.199166 2 C 0.074698 3 C 0.074858 4 H 0.150519 5 H 0.168141 6 H 0.168187 7 H 0.140571 8 O -0.473901 9 O -0.474030 10 C -0.149487 11 C -0.110663 12 C -0.110648 13 C -0.149457 14 C -0.285572 15 C -0.285467 16 H 0.122817 17 H 0.122792 18 H 0.146546 19 H 0.146384 20 H 0.146524 21 H 0.146374 22 H 0.115821 23 H 0.115830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490255 2 C 0.242839 3 C 0.243044 8 O -0.473901 9 O -0.474030 10 C -0.026671 11 C 0.005158 12 C 0.005182 13 C -0.026665 14 C 0.007348 15 C 0.007440 APT charges: 1 1 C 0.788494 2 C 0.345424 3 C 0.346070 4 H -0.078400 5 H 0.008094 6 H 0.008217 7 H -0.070698 8 O -0.678810 9 O -0.678187 10 C 0.123860 11 C -0.099718 12 C -0.098667 13 C 0.123176 14 C 0.068939 15 C 0.068950 16 H -0.027084 17 H -0.027101 18 H -0.021288 19 H -0.041885 20 H -0.021303 21 H -0.041905 22 H 0.001935 23 H 0.001887 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639396 2 C 0.353519 3 C 0.354288 8 O -0.678810 9 O -0.678187 10 C 0.096775 11 C -0.097783 12 C -0.096780 13 C 0.096075 14 C 0.005746 15 C 0.005762 Electronic spatial extent (au): = 1462.9095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2915 Y= -0.0009 Z= -0.2506 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0608 YY= -66.2576 ZZ= -61.0978 XY= 0.0027 XZ= -2.5913 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5887 YY= -1.7856 ZZ= 3.3743 XY= 0.0027 XZ= -2.5913 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3373 YYY= 0.0085 ZZZ= -4.5879 XYY= 4.5856 XXY= -0.0134 XXZ= 2.3230 XZZ= -4.2932 YZZ= -0.0047 YYZ= -4.6297 XYZ= 0.0095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3936 YYYY= -454.0222 ZZZZ= -400.8087 XXXY= 0.0314 XXXZ= -25.2357 YYYX= -0.0022 YYYZ= -0.0028 ZZZX= 1.4163 ZZZY= 0.0195 XXYY= -270.3156 XXZZ= -230.4638 YYZZ= -137.0173 XXYZ= -0.0195 YYXZ= -2.4748 ZZXY= -0.0052 N-N= 6.505292554759D+02 E-N=-2.466027113428D+03 KE= 4.958567000251D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176873 29.026248 2 O -19.176792 29.026255 3 O -10.292298 15.888379 4 O -10.238598 15.880971 5 O -10.238017 15.892083 6 O -10.186445 15.888619 7 O -10.186401 15.885895 8 O -10.180368 15.882765 9 O -10.180191 15.889177 10 O -10.169362 15.876097 11 O -10.168859 15.885780 12 O -1.107167 2.296514 13 O -1.013194 2.785726 14 O -0.829083 1.400526 15 O -0.765909 1.721694 16 O -0.733693 1.473748 17 O -0.728676 1.513930 18 O -0.643758 1.895226 19 O -0.614530 1.756573 20 O -0.603986 1.457175 21 O -0.584674 1.408521 22 O -0.532372 1.336104 23 O -0.511529 1.178853 24 O -0.494177 0.996015 25 O -0.470195 1.352498 26 O -0.446715 1.573900 27 O -0.443552 1.142391 28 O -0.441056 1.574317 29 O -0.405579 1.357448 30 O -0.397902 1.212972 31 O -0.389632 1.719233 32 O -0.384145 1.292250 33 O -0.373277 1.574781 34 O -0.355256 2.367184 35 O -0.348813 1.413612 36 O -0.328582 1.796811 37 O -0.319425 1.469989 38 O -0.317077 1.391314 39 O -0.286256 1.368487 40 O -0.198003 1.279578 41 O -0.185595 1.798711 42 V -0.006984 1.479552 43 V 0.010187 1.673682 44 V 0.083777 0.939954 45 V 0.112321 0.984377 46 V 0.119130 1.770336 47 V 0.122479 1.842301 48 V 0.123162 1.000529 49 V 0.135171 1.073483 50 V 0.144247 1.535403 51 V 0.145257 1.041242 52 V 0.163938 1.653306 53 V 0.171446 1.388475 54 V 0.177646 1.367722 55 V 0.192701 1.270983 56 V 0.197765 2.353179 57 V 0.203003 1.219662 58 V 0.228847 1.314884 59 V 0.236117 1.143507 60 V 0.242709 1.412244 61 V 0.249119 1.439821 62 V 0.304392 1.683467 63 V 0.313626 1.479590 64 V 0.326620 1.752162 65 V 0.370134 2.525738 66 V 0.432160 1.929594 67 V 0.473977 1.814287 68 V 0.477968 1.842632 69 V 0.491398 1.615944 70 V 0.508291 2.036181 71 V 0.523166 2.095725 72 V 0.546525 2.522328 73 V 0.547875 1.756187 74 V 0.548670 2.108258 75 V 0.568901 2.371444 76 V 0.579349 2.171832 77 V 0.607435 2.323779 78 V 0.613357 1.950970 79 V 0.618231 1.942508 80 V 0.636311 2.358934 81 V 0.663093 2.521654 82 V 0.678634 2.531997 83 V 0.712836 2.399543 84 V 0.722931 2.418544 85 V 0.740945 2.512554 86 V 0.751906 2.579637 87 V 0.775356 2.174197 88 V 0.795757 2.393665 89 V 0.798768 2.614789 90 V 0.810681 2.533372 91 V 0.828476 2.500818 92 V 0.842051 2.285607 93 V 0.854433 2.766087 94 V 0.864511 2.706376 95 V 0.880609 2.597143 96 V 0.884456 2.489844 97 V 0.885201 2.710180 98 V 0.887091 2.868273 99 V 0.898058 2.577300 100 V 0.913821 2.700628 101 V 0.937170 2.656058 102 V 0.940292 2.589344 103 V 0.951223 2.714888 104 V 1.007940 2.256274 105 V 1.014399 2.335856 106 V 1.022971 2.836225 107 V 1.027217 2.465389 108 V 1.092066 3.076145 109 V 1.099191 2.654703 110 V 1.114149 2.823029 111 V 1.149197 2.615992 112 V 1.151832 2.999902 113 V 1.189422 2.470839 114 V 1.204055 2.548079 115 V 1.251288 2.394803 116 V 1.264411 2.522652 117 V 1.367264 2.620220 118 V 1.370430 2.851720 119 V 1.398330 2.557533 120 V 1.427114 2.655552 121 V 1.432158 2.569742 122 V 1.438582 2.643559 123 V 1.475733 2.604510 124 V 1.492049 2.727395 125 V 1.526430 2.731793 126 V 1.585294 2.729147 127 V 1.639979 2.848183 128 V 1.661071 2.867784 129 V 1.720431 2.847704 130 V 1.723418 2.956032 131 V 1.758449 2.890026 132 V 1.770892 3.084059 133 V 1.794195 3.089677 134 V 1.860004 3.080331 135 V 1.877767 3.223106 136 V 1.885335 3.369050 137 V 1.908418 3.243847 138 V 1.935595 3.247680 139 V 1.958248 3.419623 140 V 1.976511 3.549566 141 V 1.978370 3.699590 142 V 1.981026 3.551280 143 V 2.000547 3.502610 144 V 2.019374 3.666199 145 V 2.041563 3.521416 146 V 2.088885 3.490908 147 V 2.120239 3.689726 148 V 2.140801 3.517737 149 V 2.160258 3.640850 150 V 2.230086 3.505900 151 V 2.254874 3.549592 152 V 2.262042 3.557654 153 V 2.279845 3.600135 154 V 2.291949 3.680106 155 V 2.309567 3.817511 156 V 2.318538 3.601924 157 V 2.371176 3.779125 158 V 2.401507 3.844961 159 V 2.434365 3.875144 160 V 2.448093 3.771409 161 V 2.451441 3.854180 162 V 2.484074 3.927508 163 V 2.522284 3.909400 164 V 2.545393 4.007184 165 V 2.598895 4.362562 166 V 2.627399 4.427841 167 V 2.645173 4.262166 168 V 2.675695 4.223217 169 V 2.692957 4.304550 170 V 2.694420 4.369009 171 V 2.736156 4.291627 172 V 2.765948 4.303102 173 V 2.803873 4.577591 174 V 2.866859 4.485897 175 V 2.879930 4.651871 176 V 2.944565 4.768113 177 V 3.105782 4.916601 178 V 3.131185 4.838722 179 V 4.006249 10.862549 180 V 4.105740 10.794550 181 V 4.127668 10.147715 182 V 4.252016 10.394790 183 V 4.268095 10.250056 184 V 4.362050 10.479292 185 V 4.370185 10.258827 186 V 4.448559 10.340494 187 V 4.489352 10.367762 188 V 4.649643 10.705340 189 V 4.874500 11.552508 Total kinetic energy from orbitals= 4.958567000251D+02 Exact polarizability: 121.190 0.011 96.577 -6.401 -0.005 86.091 Approx polarizability: 204.012 0.056 180.116 -8.214 0.012 127.239 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 --- -528.8347 -6.5878 -0.0004 -0.0001 0.0004 1.4426 Low frequencies --- 12.4848 98.4911 123.0482 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6337958 5.1134631 9.0306810 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 -- -528.8346 98.4863 123.0445 Red. masses -- 6.9479 4.2689 2.4713 Frc consts -- 1.1448 0.0244 0.0220 IR Inten -- 0.4128 0.0098 10.0908 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 0.15 2 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 3 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 4 1 0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 0.63 5 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 6 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 7 1 0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 0.06 8 8 0.03 0.02 -0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 9 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 10 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 11 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 12 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 13 6 -0.33 0.08 -0.14 0.19 -0.06 -0.02 -0.01 0.00 0.03 14 6 0.00 0.00 0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 15 6 0.00 0.00 0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 16 1 -0.16 -0.06 -0.05 -0.31 -0.06 0.07 -0.01 0.00 0.03 17 1 -0.16 0.06 -0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 18 1 0.03 0.01 0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 19 1 0.11 0.02 -0.11 -0.07 -0.10 -0.02 0.05 -0.01 0.02 20 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 21 1 0.11 -0.02 -0.10 0.07 -0.10 0.02 0.06 0.01 0.02 22 1 0.16 0.01 0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 23 1 0.16 -0.01 0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 4 5 6 A A A Frequencies -- 135.1245 172.9966 200.0087 Red. masses -- 4.5133 4.0391 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4468 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.19 0.00 0.15 0.00 0.00 0.00 2 6 -0.06 -0.07 -0.09 -0.02 0.00 -0.09 0.01 0.02 0.00 3 6 0.06 -0.07 0.09 -0.02 0.01 -0.09 -0.01 0.02 0.00 4 1 0.00 -0.06 0.00 0.17 0.00 0.27 0.00 0.05 0.00 5 1 0.09 -0.09 -0.06 -0.09 0.01 -0.10 0.00 0.03 0.01 6 1 -0.09 -0.09 0.06 -0.09 -0.01 -0.10 0.00 0.03 -0.01 7 1 0.00 0.21 0.00 0.30 0.00 0.13 0.00 -0.05 0.00 8 8 0.08 -0.02 0.18 0.12 0.00 0.09 -0.04 0.01 -0.05 9 8 -0.08 -0.02 -0.18 0.12 0.00 0.09 0.04 0.01 0.05 10 6 0.21 0.07 0.16 -0.04 0.00 -0.06 0.00 -0.02 -0.01 11 6 0.08 0.02 0.08 0.05 0.00 0.06 0.02 -0.03 0.02 12 6 -0.08 0.02 -0.08 0.05 0.00 0.06 -0.02 -0.03 -0.02 13 6 -0.21 0.07 -0.16 -0.04 0.00 -0.06 0.00 -0.02 0.01 14 6 0.03 -0.01 -0.05 -0.21 0.00 -0.11 0.16 0.01 0.05 15 6 -0.03 -0.01 0.05 -0.21 0.00 -0.11 -0.16 0.01 -0.05 16 1 0.28 0.08 0.22 -0.04 0.00 -0.07 0.03 -0.01 -0.02 17 1 -0.28 0.08 -0.22 -0.04 0.00 -0.07 -0.03 -0.01 0.02 18 1 0.10 -0.05 0.13 -0.24 -0.02 -0.23 0.31 -0.16 0.31 19 1 -0.20 -0.04 0.23 -0.30 -0.01 -0.02 -0.42 0.21 0.10 20 1 -0.10 -0.05 -0.13 -0.24 0.02 -0.23 -0.31 -0.16 -0.31 21 1 0.20 -0.04 -0.23 -0.30 0.01 -0.02 0.42 0.21 -0.10 22 1 0.16 0.05 0.15 0.15 0.00 0.13 0.06 -0.02 0.06 23 1 -0.16 0.05 -0.15 0.15 0.00 0.13 -0.06 -0.02 -0.06 7 8 9 A A A Frequencies -- 244.2497 278.3646 369.6415 Red. masses -- 6.9584 4.5425 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3915 0.2560 0.6292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.13 0.00 -0.05 0.00 0.00 0.01 2 6 -0.12 0.25 0.00 0.05 -0.01 -0.12 0.12 0.00 0.16 3 6 0.12 0.25 0.00 0.05 0.01 -0.12 0.12 0.00 0.16 4 1 0.00 -0.35 0.00 0.14 0.00 -0.13 -0.01 0.00 0.07 5 1 -0.22 0.31 0.01 0.08 0.03 -0.07 0.18 -0.01 0.17 6 1 0.22 0.31 -0.01 0.08 -0.03 -0.07 0.18 0.01 0.17 7 1 0.00 0.08 0.00 0.04 0.00 -0.04 0.05 0.00 0.00 8 8 0.31 0.06 0.10 0.17 -0.01 0.01 -0.03 0.01 -0.03 9 8 -0.31 0.06 -0.10 0.17 0.01 0.01 -0.03 -0.01 -0.03 10 6 -0.06 -0.10 -0.08 -0.05 0.01 0.10 0.12 0.01 0.04 11 6 -0.02 -0.12 -0.04 -0.25 0.00 -0.08 -0.04 0.00 -0.12 12 6 0.02 -0.12 0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.12 13 6 0.06 -0.10 0.08 -0.05 -0.01 0.10 0.12 -0.01 0.04 14 6 0.04 -0.08 0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 15 6 -0.04 -0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 16 1 0.00 -0.09 -0.06 -0.08 0.01 0.12 0.20 0.03 0.08 17 1 0.00 -0.09 0.06 -0.08 -0.01 0.12 0.20 -0.03 0.08 18 1 0.05 -0.10 0.06 0.01 0.00 0.14 -0.19 -0.01 -0.28 19 1 -0.05 0.00 -0.07 0.02 0.01 0.09 -0.32 0.00 0.15 20 1 -0.05 -0.10 -0.06 0.01 0.00 0.14 -0.19 0.01 -0.28 21 1 0.05 0.00 0.07 0.02 -0.01 0.09 -0.32 0.00 0.15 22 1 -0.02 -0.14 -0.05 -0.46 0.00 -0.23 -0.15 0.02 -0.18 23 1 0.02 -0.14 0.05 -0.46 0.00 -0.23 -0.15 -0.02 -0.18 10 11 12 A A A Frequencies -- 507.8351 539.4767 592.9187 Red. masses -- 4.7172 4.0279 3.8966 Frc consts -- 0.7168 0.6907 0.8071 IR Inten -- 6.5688 0.8392 0.0397 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 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 3 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.20 0.00 -0.19 4 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 5 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.23 0.04 0.22 6 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 7 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 8 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 9 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 10 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.11 0.03 -0.01 11 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.03 0.06 -0.17 12 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.07 0.16 13 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.04 0.01 14 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.05 15 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.07 -0.04 16 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.01 0.02 17 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.03 -0.02 18 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 19 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.12 20 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.06 -0.08 -0.25 21 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 22 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.03 -0.34 23 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 13 14 15 A A A Frequencies -- 595.6450 707.3974 745.7549 Red. masses -- 5.4296 1.2350 5.6453 Frc consts -- 1.1350 0.3641 1.8498 IR Inten -- 0.8932 31.6075 1.8720 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.13 0.00 0.13 2 6 0.06 -0.02 0.08 -0.01 -0.02 0.03 0.09 -0.02 -0.09 3 6 0.04 0.02 0.07 -0.01 0.02 0.03 0.09 0.02 -0.09 4 1 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.15 0.00 0.10 5 1 0.21 0.00 0.15 0.26 0.06 0.19 -0.14 0.22 0.04 6 1 0.19 0.00 0.14 0.26 -0.06 0.19 -0.14 -0.22 0.04 7 1 0.02 0.00 -0.01 0.03 0.00 -0.02 -0.26 0.00 0.18 8 8 0.01 -0.01 -0.01 0.01 -0.04 0.00 0.00 0.36 0.00 9 8 0.01 0.00 -0.01 0.01 0.04 0.00 0.00 -0.36 0.00 10 6 -0.01 0.31 -0.02 -0.02 -0.05 -0.01 0.01 0.01 0.01 11 6 -0.14 0.03 0.16 0.04 0.02 0.04 0.03 0.01 0.04 12 6 -0.14 -0.03 0.17 0.04 -0.02 0.04 0.03 -0.01 0.04 13 6 -0.02 -0.31 -0.02 -0.01 0.05 -0.01 0.01 -0.01 0.01 14 6 0.05 -0.05 -0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 15 6 0.05 0.05 -0.20 0.00 0.00 -0.02 0.02 0.01 0.00 16 1 -0.05 0.30 -0.09 -0.39 -0.11 -0.24 -0.20 -0.02 -0.13 17 1 -0.04 -0.30 -0.09 -0.39 0.11 -0.24 -0.20 0.02 -0.13 18 1 0.09 0.04 0.05 0.00 -0.02 -0.02 -0.03 0.04 -0.07 19 1 0.13 -0.11 -0.19 0.01 -0.01 -0.02 -0.05 0.04 0.05 20 1 0.09 -0.04 0.03 0.00 0.02 -0.02 -0.03 -0.04 -0.07 21 1 0.15 0.11 -0.20 0.01 0.01 -0.02 -0.05 -0.04 0.05 22 1 -0.04 -0.21 0.06 -0.31 -0.03 -0.24 -0.27 -0.07 -0.22 23 1 -0.02 0.21 0.09 -0.31 0.03 -0.24 -0.27 0.07 -0.22 16 17 18 A A A Frequencies -- 782.8979 811.9939 834.9247 Red. masses -- 1.2027 1.8123 1.4813 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7246 0.0034 19.2681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 2 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 3 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 4 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 5 1 0.36 0.21 0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 6 1 0.37 -0.21 0.32 -0.17 0.05 -0.21 0.36 -0.21 0.42 7 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 8 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 9 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 10 6 -0.02 -0.05 0.00 0.02 -0.07 0.01 0.02 -0.02 0.01 11 6 -0.03 0.00 -0.03 0.10 0.04 0.03 0.06 0.01 0.00 12 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 -0.06 0.01 0.00 13 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 14 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 15 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 0.02 0.01 0.06 16 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.11 17 1 0.06 0.03 0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 18 1 0.07 -0.09 0.16 0.00 0.04 0.11 0.02 -0.01 0.05 19 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 -0.07 -0.01 0.15 20 1 0.07 0.09 0.16 0.00 0.04 -0.10 -0.03 -0.02 -0.06 21 1 0.15 0.12 -0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 22 1 0.22 0.09 0.21 -0.15 0.00 -0.17 -0.14 -0.05 -0.18 23 1 0.22 -0.09 0.21 0.15 0.00 0.18 0.14 -0.04 0.18 19 20 21 A A A Frequencies -- 840.1724 855.6441 875.8243 Red. masses -- 2.2454 1.4314 3.2611 Frc consts -- 0.9339 0.6175 1.4738 IR Inten -- 0.0201 0.2019 20.3596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 3 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.17 0.08 4 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 5 1 0.04 0.04 0.03 0.18 0.12 0.16 0.35 0.38 0.20 6 1 0.04 -0.04 0.03 0.18 -0.12 0.16 -0.34 0.38 -0.19 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 10 6 -0.03 -0.08 0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 11 6 -0.05 -0.01 0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 12 6 -0.05 0.01 0.05 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 13 6 -0.03 0.08 0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 14 6 0.11 0.14 -0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 15 6 0.11 -0.14 -0.10 0.04 0.06 0.08 0.02 0.01 -0.01 16 1 -0.01 -0.07 0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 17 1 -0.01 0.07 0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 18 1 -0.08 0.41 -0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 19 1 -0.21 0.15 0.06 -0.22 0.31 0.21 0.00 0.03 0.00 20 1 -0.08 -0.41 -0.35 -0.13 -0.17 -0.17 0.01 0.03 -0.06 21 1 -0.21 -0.15 0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 22 1 -0.03 0.02 0.09 0.26 -0.01 0.15 -0.13 0.01 -0.09 23 1 -0.03 -0.02 0.09 0.26 0.01 0.14 0.14 0.01 0.10 22 23 24 A A A Frequencies -- 924.8050 948.6930 961.8725 Red. masses -- 2.2213 3.1666 1.2951 Frc consts -- 1.1193 1.6792 0.7060 IR Inten -- 0.6113 48.4094 1.6042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 2 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 3 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 4 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 5 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.13 0.20 0.15 6 1 0.01 -0.10 0.11 0.39 0.19 -0.06 0.12 -0.20 0.15 7 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 8 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 9 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 10 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.00 -0.06 11 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.05 12 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.02 0.04 13 6 -0.01 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 14 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 15 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 16 1 0.05 -0.11 0.26 0.06 -0.02 0.08 0.50 0.07 0.15 17 1 -0.05 -0.11 -0.25 -0.05 -0.02 -0.08 0.49 -0.07 0.16 18 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 19 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.01 0.15 -0.02 20 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.02 -0.01 21 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.01 22 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.26 -0.10 -0.21 23 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.23 0.09 -0.19 25 26 27 A A A Frequencies -- 962.4945 1007.0655 1012.0980 Red. masses -- 1.7850 5.4120 1.7601 Frc consts -- 0.9743 3.2339 1.0623 IR Inten -- 12.9559 19.6519 7.3903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 2 6 0.01 -0.02 0.01 0.21 0.06 -0.19 0.02 0.02 0.01 3 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 4 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 5 1 0.07 -0.05 0.00 0.15 0.24 -0.08 -0.08 -0.01 -0.05 6 1 -0.08 -0.03 -0.02 0.15 -0.24 -0.08 0.08 -0.01 0.05 7 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 8 8 0.00 0.03 0.00 -0.05 -0.17 0.02 0.01 -0.01 0.00 9 8 0.00 0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 10 6 -0.01 0.10 -0.01 0.02 0.03 0.04 0.05 0.09 0.04 11 6 0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 12 6 -0.03 -0.04 -0.12 0.00 0.00 -0.03 0.08 -0.06 -0.05 13 6 0.01 0.10 0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 14 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 15 6 -0.02 -0.04 -0.06 -0.01 -0.02 0.00 0.02 -0.03 -0.08 16 1 0.11 0.11 -0.01 -0.23 -0.01 -0.02 -0.49 0.00 -0.33 17 1 -0.15 0.12 0.00 -0.24 0.00 -0.03 0.48 0.00 0.33 18 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 19 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 20 1 0.02 -0.06 0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 21 1 -0.06 -0.07 0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 22 1 -0.50 -0.13 -0.32 0.08 0.01 0.03 0.15 0.03 0.27 23 1 0.52 -0.14 0.34 0.09 -0.01 0.04 -0.15 0.02 -0.27 28 29 30 A A A Frequencies -- 1022.2390 1053.6274 1071.1444 Red. masses -- 2.7683 1.9942 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1878 5.9492 96.9838 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 -0.13 2 6 -0.01 0.02 0.00 0.03 0.01 -0.03 0.04 0.11 -0.03 3 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 0.04 -0.11 -0.03 4 1 0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 -0.11 5 1 0.01 0.13 0.09 0.06 0.00 -0.03 -0.29 0.50 0.17 6 1 0.01 -0.13 0.08 -0.06 0.00 0.03 -0.29 -0.50 0.16 7 1 0.01 0.00 -0.02 0.00 -0.05 0.00 0.09 0.00 -0.11 8 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.07 0.00 0.06 9 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.08 0.00 0.06 10 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 0.03 0.00 0.04 11 6 0.11 0.11 -0.07 0.03 0.02 -0.06 -0.01 -0.03 0.00 12 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 -0.01 0.03 0.00 13 6 -0.05 -0.14 -0.02 -0.07 -0.04 -0.05 0.03 0.00 0.04 14 6 -0.03 0.15 0.06 0.17 0.01 0.01 0.01 -0.01 -0.02 15 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 0.01 0.01 -0.02 16 1 -0.15 0.16 0.33 -0.13 -0.07 -0.06 -0.14 -0.03 -0.08 17 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 -0.14 0.03 -0.08 18 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 0.03 -0.10 -0.06 19 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 -0.12 0.05 20 1 -0.05 -0.32 0.23 0.02 0.13 0.44 0.03 0.10 -0.06 21 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 0.12 0.05 22 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 0.05 -0.08 0.01 23 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 0.05 0.08 0.01 31 32 33 A A A Frequencies -- 1095.3107 1111.4540 1158.1784 Red. masses -- 3.1548 1.7231 1.4830 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6404 0.6258 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 2 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 3 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 4 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 5 1 -0.59 -0.11 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 6 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 7 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 8 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 9 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 10 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 11 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 12 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 13 6 -0.02 -0.01 -0.02 -0.04 -0.01 0.06 0.00 0.00 0.00 14 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 15 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 16 1 -0.04 -0.03 -0.02 -0.10 0.03 0.31 0.02 0.00 -0.02 17 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 18 1 -0.01 0.04 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 19 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 20 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 21 1 -0.05 -0.01 0.08 0.03 -0.24 -0.12 0.01 -0.03 -0.02 22 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 23 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1184.5344 1184.7896 1206.2030 Red. masses -- 1.1418 1.1713 1.8406 Frc consts -- 0.9439 0.9687 1.5778 IR Inten -- 45.4733 1.5221 208.3099 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 -0.01 0.00 0.00 0.09 0.00 -0.06 2 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 3 6 0.03 0.01 -0.01 -0.01 0.00 0.00 0.06 0.05 -0.05 4 1 0.04 0.00 -0.06 -0.01 0.02 0.01 0.09 0.00 -0.09 5 1 0.00 -0.03 -0.05 0.00 0.00 0.00 0.31 -0.31 -0.18 6 1 0.00 0.03 -0.04 0.00 -0.01 0.01 0.31 0.31 -0.18 7 1 -0.05 0.00 0.01 0.01 -0.02 0.00 -0.03 0.00 -0.03 8 8 -0.03 0.00 0.02 0.01 0.00 0.00 -0.10 0.02 0.08 9 8 -0.03 0.00 0.02 0.01 0.00 0.00 -0.10 -0.02 0.08 10 6 0.03 -0.01 -0.02 0.04 -0.03 -0.05 0.01 -0.01 0.00 11 6 -0.02 0.02 0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 12 6 -0.01 -0.01 0.01 0.02 0.04 -0.02 0.00 0.01 0.00 13 6 0.01 0.00 0.00 -0.05 -0.04 0.05 0.01 0.01 0.00 14 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 15 6 -0.01 -0.02 0.00 0.00 -0.01 0.01 -0.02 0.00 0.01 16 1 0.23 -0.03 -0.44 0.26 -0.04 -0.38 -0.10 0.00 0.18 17 1 0.13 0.01 -0.28 -0.32 -0.05 0.52 -0.10 0.00 0.18 18 1 -0.06 0.27 0.18 0.02 -0.11 -0.07 -0.02 0.01 0.02 19 1 0.01 0.01 -0.04 -0.01 -0.11 0.05 0.07 0.27 -0.20 20 1 -0.06 -0.29 0.19 0.00 -0.01 0.00 -0.02 -0.01 0.02 21 1 0.02 -0.04 -0.06 0.00 -0.10 -0.04 0.07 -0.27 -0.20 22 1 -0.20 0.43 0.18 -0.13 0.28 0.12 0.10 -0.23 -0.09 23 1 -0.14 -0.31 0.13 0.19 0.42 -0.17 0.10 0.23 -0.09 37 38 39 A A A Frequencies -- 1208.0900 1236.3033 1298.8918 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0165 22.2954 3.1953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.01 3 6 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.01 4 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 5 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 -0.03 0.05 0.02 6 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 0.03 0.05 -0.02 7 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 -0.03 0.00 8 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 9 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 -0.01 0.02 -0.02 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.04 0.01 0.02 0.02 0.00 0.01 14 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.01 0.02 15 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 -0.02 16 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 -0.01 0.01 0.04 17 1 0.01 0.00 -0.01 -0.10 0.02 0.03 0.01 0.01 -0.04 18 1 0.00 -0.01 0.00 -0.06 0.22 0.21 -0.07 0.40 0.14 19 1 0.00 0.01 0.00 0.10 0.41 -0.33 -0.04 -0.51 0.21 20 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 0.07 0.40 -0.14 21 1 0.00 0.01 0.00 0.11 -0.41 -0.33 0.04 -0.51 -0.21 22 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 0.02 -0.02 0.00 23 1 0.00 -0.01 0.00 0.05 0.14 -0.05 -0.02 -0.02 0.00 40 41 42 A A A Frequencies -- 1307.2778 1318.7102 1371.3547 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2742 1.9947 1.4551 IR Inten -- 0.0002 6.0260 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 3 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 4 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 5 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 6 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 7 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 8 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 12 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 13 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 14 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 15 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 16 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 17 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 18 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 19 1 0.01 0.05 -0.03 0.07 0.23 -0.18 -0.08 -0.24 0.18 20 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 21 1 -0.01 0.05 0.03 0.07 -0.22 -0.17 0.08 -0.24 -0.19 22 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 23 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 43 44 45 A A A Frequencies -- 1403.4403 1453.8240 1464.5468 Red. masses -- 1.5892 2.5660 1.3329 Frc consts -- 1.8442 3.1955 1.6845 IR Inten -- 2.7749 81.0585 4.2241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 -0.06 -0.21 0.01 -0.04 -0.03 0.03 4 1 0.00 0.04 0.00 -0.02 -0.01 -0.01 0.00 0.64 0.00 5 1 0.01 0.00 0.01 0.39 -0.15 -0.17 -0.10 0.13 0.05 6 1 -0.01 0.00 -0.01 0.38 0.15 -0.17 0.10 0.14 -0.05 7 1 0.00 0.04 0.00 0.02 -0.01 0.01 0.00 0.70 0.00 8 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 9 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 10 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 11 6 0.01 -0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 12 6 -0.01 -0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 13 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 14 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 15 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 16 1 -0.21 0.05 0.30 0.04 0.03 -0.27 0.01 0.00 -0.01 17 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 18 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 19 1 0.07 0.16 -0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 20 1 0.01 0.24 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 21 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 22 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 23 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 46 47 48 A A A Frequencies -- 1482.8103 1521.1393 1540.2782 Red. masses -- 1.9115 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8109 IR Inten -- 17.0364 1.3319 6.2124 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 3 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 4 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.08 5 1 -0.11 0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 -0.05 6 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 -0.05 7 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 0.02 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 0.02 -0.02 -0.02 11 6 0.02 0.11 -0.03 -0.02 0.01 0.02 -0.02 0.06 0.02 12 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 -0.02 -0.06 0.02 13 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 0.02 0.02 -0.02 14 6 0.01 0.03 -0.01 0.01 0.04 -0.04 -0.01 -0.04 0.05 15 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 -0.01 0.04 0.05 16 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 -0.02 0.03 17 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 0.02 0.03 18 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 -0.23 0.26 -0.34 19 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 0.35 -0.26 -0.18 20 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 -0.23 -0.26 -0.34 21 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 0.35 0.26 -0.18 22 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 0.03 -0.05 -0.02 23 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 0.03 0.05 -0.02 49 50 51 A A A Frequencies -- 1559.5840 1583.0538 1601.7094 Red. masses -- 2.9915 1.0961 3.6476 Frc consts -- 4.2871 1.6184 5.5134 IR Inten -- 8.0811 7.1340 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 5 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 6 1 0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 7 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 10 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 11 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.15 0.12 0.16 12 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 13 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.15 -0.08 0.17 14 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 15 6 0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 16 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 17 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 18 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 19 1 -0.28 0.09 0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 20 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 21 1 -0.28 -0.08 0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 22 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.44 -0.04 23 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 52 53 54 A A A Frequencies -- 3017.4042 3020.9582 3036.3290 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8095 IR Inten -- 20.5778 106.8446 72.4681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.52 0.00 -0.12 0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.19 0.00 0.82 -0.01 0.00 -0.05 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.02 0.04 0.00 0.00 0.00 0.02 -0.02 0.04 15 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 0.02 0.02 0.04 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 1 0.12 0.04 -0.02 0.04 0.01 -0.01 0.19 0.07 -0.04 19 1 0.46 0.22 0.47 -0.02 -0.01 -0.02 -0.45 -0.21 -0.46 20 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 0.19 -0.07 -0.04 21 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 -0.45 0.21 -0.45 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 -- 3061.1724 3069.0902 3087.3670 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1578 6.0494 6.1417 IR Inten -- 86.3845 7.6598 35.9308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 -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 1 0.83 0.00 0.15 0.00 0.00 0.00 0.05 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.00 0.50 0.00 0.00 0.00 0.02 0.00 0.09 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 -0.06 -0.02 0.01 0.06 0.02 0.00 15 6 0.00 0.00 0.00 0.06 -0.02 -0.01 0.06 -0.02 0.00 16 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 17 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 18 1 0.06 0.02 -0.02 0.63 0.25 -0.18 -0.60 -0.24 0.18 19 1 0.00 0.00 0.00 -0.06 -0.04 -0.08 -0.12 -0.07 -0.14 20 1 0.06 -0.02 -0.02 -0.62 0.24 0.18 -0.61 0.24 0.18 21 1 0.00 0.00 0.00 0.07 -0.04 0.09 -0.12 0.07 -0.14 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 58 59 60 A A A Frequencies -- 3153.4875 3159.2491 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9191 5.7983 49.5603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.04 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 11 6 0.02 0.02 -0.03 0.01 0.01 -0.02 0.02 0.02 -0.03 12 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 -0.02 0.02 0.03 13 6 -0.01 -0.04 0.00 0.01 0.05 0.00 0.01 0.04 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 0.05 -0.48 0.04 17 1 0.05 0.50 0.05 -0.07 -0.63 -0.06 -0.05 -0.49 -0.04 18 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.00 0.01 19 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 20 1 -0.02 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 -0.01 21 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 22 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 -0.25 -0.25 0.36 23 1 0.25 -0.25 -0.35 -0.15 0.15 0.22 0.25 -0.25 -0.36 61 62 63 A A A Frequencies -- 3185.8062 3290.8958 3307.6488 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0986 IR Inten -- 30.7693 0.0868 1.5882 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 0.02 0.04 -0.05 0.02 0.04 -0.04 3 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.18 -0.44 0.54 -0.17 -0.43 0.52 6 1 0.00 0.00 0.00 0.18 -0.42 -0.52 -0.18 0.44 0.54 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.30 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 -- 944.856511782.087241902.42473 X 0.99987 0.00000 -0.01598 Y -0.00001 1.00000 -0.00022 Z 0.01598 0.00022 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01271 0.94865 1 imaginary frequencies ignored. Zero-point vibrational energy 509185.8 (Joules/Mol) 121.69832 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.70 177.03 194.41 248.90 287.77 (Kelvin) 351.42 400.50 531.83 730.66 776.19 853.08 857.00 1017.79 1072.97 1126.41 1168.28 1201.27 1208.82 1231.08 1260.11 1330.59 1364.96 1383.92 1384.81 1448.94 1456.18 1470.77 1515.93 1541.14 1575.91 1599.13 1666.36 1704.28 1704.65 1735.45 1738.17 1778.76 1868.81 1880.88 1897.33 1973.07 2019.24 2091.73 2107.15 2133.43 2188.58 2216.11 2243.89 2277.66 2304.50 4341.37 4346.48 4368.59 4404.34 4415.73 4442.03 4537.16 4545.45 4563.63 4583.66 4734.86 4758.96 Zero-point correction= 0.193939 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159502 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329167 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.084 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.566 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.052 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.403 Vibration 5 0.638 1.840 2.133 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431078D-73 -73.365444 -168.930178 Total V=0 0.691735D+16 15.839940 36.472809 Vib (Bot) 0.912702D-87 -87.039671 -200.416249 Vib (Bot) 1 0.208443D+01 0.318987 0.734494 Vib (Bot) 2 0.165966D+01 0.220018 0.506611 Vib (Bot) 3 0.150675D+01 0.178041 0.409954 Vib (Bot) 4 0.116376D+01 0.065865 0.151660 Vib (Bot) 5 0.996930D+00 -0.001335 -0.003075 Vib (Bot) 6 0.801222D+00 -0.096247 -0.221617 Vib (Bot) 7 0.691278D+00 -0.160347 -0.369213 Vib (Bot) 8 0.492649D+00 -0.307462 -0.707958 Vib (Bot) 9 0.321377D+00 -0.492985 -1.135139 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224761 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371717 Vib (Bot) 12 0.251808D+00 -0.598930 -1.379088 Vib (V=0) 0.146458D+03 2.165713 4.986738 Vib (V=0) 1 0.264356D+01 0.422189 0.972125 Vib (V=0) 2 0.223334D+01 0.348954 0.803497 Vib (V=0) 3 0.208754D+01 0.319635 0.735987 Vib (V=0) 4 0.176663D+01 0.247145 0.569073 Vib (V=0) 5 0.161529D+01 0.208250 0.479514 Vib (V=0) 6 0.144443D+01 0.159698 0.367718 Vib (V=0) 7 0.135315D+01 0.131346 0.302435 Vib (V=0) 8 0.120193D+01 0.079879 0.183927 Vib (V=0) 9 0.109438D+01 0.039167 0.090185 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025235 0.058107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640689D+06 5.806648 13.370300 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000588 0.000003100 0.000000057 2 6 -0.000045176 0.000000989 -0.000016239 3 6 0.000051769 -0.000007745 0.000016054 4 1 0.000000099 0.000003543 -0.000000379 5 1 0.000012303 0.000000140 0.000009815 6 1 -0.000011370 -0.000000033 -0.000010762 7 1 0.000003562 -0.000000135 0.000002580 8 8 -0.000011852 0.000001255 -0.000003161 9 8 0.000008906 0.000001792 0.000003254 10 6 0.000029719 -0.000009009 0.000009643 11 6 -0.000025807 0.000002722 0.000006380 12 6 0.000027922 0.000005326 -0.000005604 13 6 -0.000035869 -0.000008041 -0.000008330 14 6 0.000001046 0.000002089 0.000013763 15 6 -0.000000456 0.000002737 -0.000006984 16 1 -0.000008325 -0.000001631 -0.000006485 17 1 0.000009772 -0.000001723 0.000004675 18 1 0.000003050 -0.000000291 -0.000007465 19 1 -0.000000271 0.000000388 0.000001747 20 1 -0.000006418 0.000001778 -0.000001507 21 1 -0.000001261 0.000000907 -0.000000523 22 1 -0.000001536 0.000000664 -0.000001524 23 1 0.000000780 0.000001179 0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051769 RMS 0.000012468 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016863 RMS 0.000003359 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15482 0.16307 Eigenvalues --- 0.18371 0.18746 0.23372 0.24268 0.26918 Eigenvalues --- 0.27588 0.29673 0.30157 0.30787 0.32285 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41331 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56590 -0.56484 0.16961 -0.16957 -0.14504 D35 D15 D19 R5 D52 1 0.14488 0.11842 -0.11836 0.11436 0.11061 Angle between quadratic step and forces= 67.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032153 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R2 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R3 2.69187 0.00000 0.00000 -0.00007 -0.00007 2.69180 R4 2.69172 0.00000 0.00000 0.00007 0.00007 2.69179 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03579 0.00000 0.00000 -0.00005 -0.00005 2.03575 R7 2.63241 0.00000 0.00000 -0.00021 -0.00021 2.63221 R8 4.37385 0.00000 0.00000 0.00199 0.00199 4.37584 R9 2.03570 0.00000 0.00000 0.00005 0.00005 2.03574 R10 2.63198 0.00001 0.00000 0.00022 0.00022 2.63220 R11 4.37787 -0.00001 0.00000 -0.00192 -0.00192 4.37595 R12 4.44245 0.00000 0.00000 -0.00128 -0.00128 4.44116 R13 4.44266 0.00000 0.00000 -0.00152 -0.00152 4.44114 R14 2.62042 -0.00002 0.00000 -0.00013 -0.00013 2.62030 R15 2.86325 0.00000 0.00000 -0.00009 -0.00009 2.86317 R16 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R17 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R18 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R19 2.62018 0.00002 0.00000 0.00011 0.00011 2.62029 R20 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R21 2.86307 0.00001 0.00000 0.00009 0.00009 2.86316 R22 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R23 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R24 2.07031 0.00000 0.00000 -0.00002 -0.00002 2.07029 R25 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R26 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R27 2.07026 0.00000 0.00000 0.00002 0.00002 2.07029 A1 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A2 1.91610 0.00000 0.00000 0.00005 0.00005 1.91615 A3 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A4 1.91782 0.00000 0.00000 0.00007 0.00007 1.91788 A5 1.91795 0.00000 0.00000 -0.00007 -0.00007 1.91789 A6 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A7 2.21819 0.00000 0.00000 0.00034 0.00034 2.21853 A8 1.90207 0.00001 0.00000 0.00020 0.00020 1.90228 A9 1.86475 0.00000 0.00000 -0.00044 -0.00044 1.86430 A10 1.99432 0.00000 0.00000 0.00020 0.00020 1.99452 A11 1.54480 0.00000 0.00000 -0.00066 -0.00066 1.54415 A12 1.86565 0.00000 0.00000 -0.00008 -0.00008 1.86557 A13 2.21886 0.00000 0.00000 -0.00032 -0.00033 2.21854 A14 1.90250 -0.00001 0.00000 -0.00022 -0.00022 1.90228 A15 1.86385 0.00000 0.00000 0.00044 0.00044 1.86428 A16 1.99475 0.00000 0.00000 -0.00022 -0.00022 1.99452 A17 1.54347 0.00000 0.00000 0.00065 0.00065 1.54413 A18 1.86543 0.00000 0.00000 0.00014 0.00014 1.86558 A19 1.82353 0.00000 0.00000 0.00045 0.00045 1.82398 A20 1.82375 0.00000 0.00000 0.00024 0.00024 1.82399 A21 1.05515 0.00000 0.00000 0.00039 0.00039 1.05553 A22 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A23 1.86551 0.00000 0.00000 -0.00007 -0.00007 1.86544 A24 1.72775 0.00000 0.00000 -0.00040 -0.00040 1.72735 A25 1.63625 0.00000 0.00000 -0.00045 -0.00045 1.63580 A26 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73923 A27 2.09854 0.00000 0.00000 0.00023 0.00023 2.09877 A28 2.08075 0.00000 0.00000 0.00006 0.00006 2.08081 A29 2.01633 0.00000 0.00000 0.00010 0.00010 2.01644 A30 2.06726 0.00001 0.00000 0.00015 0.00015 2.06741 A31 2.09945 0.00000 0.00000 -0.00007 -0.00007 2.09938 A32 2.09056 0.00000 0.00000 -0.00003 -0.00003 2.09054 A33 2.06756 -0.00001 0.00000 -0.00014 -0.00014 2.06741 A34 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A35 2.09932 0.00000 0.00000 0.00006 0.00006 2.09938 A36 1.72694 0.00000 0.00000 0.00039 0.00039 1.72733 A37 1.63535 0.00000 0.00000 0.00042 0.00042 1.63577 A38 1.73923 0.00000 0.00000 0.00001 0.00001 1.73924 A39 2.09898 0.00000 0.00000 -0.00020 -0.00020 2.09878 A40 2.08089 0.00000 0.00000 -0.00008 -0.00008 2.08082 A41 2.01653 0.00000 0.00000 -0.00009 -0.00009 2.01644 A42 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A43 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A44 1.87953 0.00000 0.00000 -0.00006 -0.00006 1.87947 A45 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A46 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A47 1.84421 0.00000 0.00000 0.00006 0.00006 1.84427 A48 1.96754 0.00000 0.00000 -0.00003 -0.00003 1.96752 A49 1.87937 0.00000 0.00000 0.00010 0.00010 1.87947 A50 1.91105 0.00000 0.00000 -0.00005 -0.00005 1.91100 A51 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A52 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A53 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A54 2.15596 0.00000 0.00000 -0.00028 -0.00028 2.15568 A55 2.15567 0.00000 0.00000 0.00001 0.00001 2.15568 D1 2.59469 0.00000 0.00000 -0.00017 -0.00017 2.59452 D2 -2.59486 0.00000 0.00000 0.00034 0.00034 -2.59452 D3 0.48261 0.00000 0.00000 -0.00029 -0.00029 0.48232 D4 1.57624 0.00000 0.00000 0.00022 0.00022 1.57646 D5 -1.57619 0.00000 0.00000 -0.00027 -0.00027 -1.57646 D6 -0.48256 0.00000 0.00000 0.00025 0.00025 -0.48232 D7 2.24027 0.00000 0.00000 0.00065 0.00065 2.24092 D8 -1.92795 0.00000 0.00000 0.00075 0.00075 -1.92720 D9 0.15770 0.00000 0.00000 0.00069 0.00069 0.15839 D10 -2.24054 0.00000 0.00000 -0.00038 -0.00038 -2.24092 D11 1.92753 0.00000 0.00000 -0.00033 -0.00033 1.92720 D12 -0.15803 0.00000 0.00000 -0.00036 -0.00036 -0.15839 D13 0.00217 -0.00001 0.00000 -0.00214 -0.00214 0.00003 D14 -2.50686 0.00000 0.00000 -0.00077 -0.00077 -2.50763 D15 1.76685 -0.00001 0.00000 -0.00105 -0.00105 1.76580 D16 2.50848 0.00000 0.00000 -0.00083 -0.00083 2.50765 D17 -0.00055 0.00001 0.00000 0.00055 0.00055 -0.00001 D18 -2.01002 0.00000 0.00000 0.00026 0.00026 -2.00976 D19 -1.76472 -0.00001 0.00000 -0.00105 -0.00105 -1.76577 D20 2.00943 0.00000 0.00000 0.00032 0.00032 2.00975 D21 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D22 0.09904 0.00000 0.00000 -0.00011 -0.00011 0.09893 D23 2.69471 0.00000 0.00000 0.00108 0.00108 2.69579 D24 -1.91036 0.00000 0.00000 0.00035 0.00035 -1.91001 D25 0.98660 0.00000 0.00000 -0.00008 -0.00008 0.98653 D26 -1.13259 0.00000 0.00000 -0.00014 -0.00014 -1.13273 D27 3.11391 0.00000 0.00000 -0.00014 -0.00014 3.11377 D28 -1.25610 0.00000 0.00000 -0.00011 -0.00011 -1.25621 D29 2.90789 0.00000 0.00000 -0.00017 -0.00017 2.90772 D30 0.87121 0.00000 0.00000 -0.00017 -0.00017 0.87103 D31 3.02091 0.00000 0.00000 -0.00010 -0.00010 3.02081 D32 0.90171 0.00000 0.00000 -0.00016 -0.00016 0.90155 D33 -1.13497 0.00000 0.00000 -0.00016 -0.00016 -1.13513 D34 -0.09816 -0.00001 0.00000 -0.00076 -0.00076 -0.09892 D35 -2.69626 0.00000 0.00000 0.00045 0.00045 -2.69581 D36 1.91029 0.00000 0.00000 -0.00029 -0.00029 1.91000 D37 -0.98643 0.00000 0.00000 -0.00008 -0.00008 -0.98651 D38 1.13287 0.00000 0.00000 -0.00012 -0.00012 1.13275 D39 -3.11363 0.00000 0.00000 -0.00012 -0.00012 -3.11375 D40 1.25632 0.00000 0.00000 -0.00010 -0.00010 1.25622 D41 -2.90756 0.00000 0.00000 -0.00014 -0.00014 -2.90770 D42 -0.87088 0.00000 0.00000 -0.00014 -0.00014 -0.87102 D43 -3.02068 0.00000 0.00000 -0.00011 -0.00011 -3.02079 D44 -0.90138 0.00000 0.00000 -0.00015 -0.00015 -0.90154 D45 1.13530 0.00000 0.00000 -0.00015 -0.00015 1.13515 D46 1.26779 0.00000 0.00000 0.00000 0.00000 1.26779 D47 -0.45431 0.00000 0.00000 -0.00011 -0.00011 -0.45442 D48 -1.26676 0.00000 0.00000 -0.00099 -0.00099 -1.26775 D49 0.45497 0.00000 0.00000 -0.00053 -0.00053 0.45444 D50 -1.13892 0.00000 0.00000 0.00008 0.00008 -1.13884 D51 1.75958 0.00000 0.00000 0.00033 0.00033 1.75991 D52 0.60158 0.00000 0.00000 -0.00064 -0.00064 0.60094 D53 -2.78310 0.00000 0.00000 -0.00039 -0.00039 -2.78349 D54 -2.99665 0.00000 0.00000 0.00035 0.00035 -2.99630 D55 -0.09814 0.00000 0.00000 0.00060 0.00060 -0.09755 D56 1.22200 0.00000 0.00000 0.00018 0.00018 1.22218 D57 -2.95604 0.00000 0.00000 0.00022 0.00022 -2.95582 D58 -0.95885 0.00000 0.00000 0.00020 0.00020 -0.95864 D59 -0.57012 0.00000 0.00000 0.00089 0.00089 -0.56923 D60 1.53503 0.00000 0.00000 0.00092 0.00092 1.53595 D61 -2.75096 0.00000 0.00000 0.00090 0.00090 -2.75006 D62 3.01206 0.00000 0.00000 -0.00006 -0.00006 3.01200 D63 -1.16598 0.00000 0.00000 -0.00002 -0.00002 -1.16601 D64 0.83121 0.00000 0.00000 -0.00004 -0.00004 0.83117 D65 -0.00054 0.00001 0.00000 0.00053 0.00053 -0.00001 D66 2.89978 0.00000 0.00000 0.00024 0.00024 2.90002 D67 -2.90032 0.00000 0.00000 0.00029 0.00029 -2.90003 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 1.13873 0.00000 0.00000 0.00010 0.00010 1.13882 D70 -0.60033 0.00000 0.00000 -0.00059 -0.00059 -0.60091 D71 2.99596 0.00000 0.00000 0.00033 0.00033 2.99629 D72 -1.76034 0.00000 0.00000 0.00039 0.00039 -1.75994 D73 2.78380 0.00000 0.00000 -0.00029 -0.00029 2.78351 D74 0.09689 0.00000 0.00000 0.00063 0.00063 0.09752 D75 -1.22235 0.00000 0.00000 0.00016 0.00016 -1.22219 D76 0.95848 0.00000 0.00000 0.00015 0.00015 0.95863 D77 2.95564 0.00000 0.00000 0.00017 0.00017 2.95581 D78 0.56835 0.00000 0.00000 0.00083 0.00083 0.56918 D79 2.74919 0.00000 0.00000 0.00082 0.00082 2.75001 D80 -1.53684 0.00000 0.00000 0.00084 0.00084 -1.53600 D81 -3.01196 0.00000 0.00000 -0.00005 -0.00005 -3.01201 D82 -0.83112 0.00000 0.00000 -0.00006 -0.00006 -0.83118 D83 1.16604 0.00000 0.00000 -0.00004 -0.00004 1.16599 D84 0.00095 0.00000 0.00000 -0.00093 -0.00093 0.00003 D85 -2.08813 0.00000 0.00000 -0.00102 -0.00102 -2.08915 D86 2.16101 0.00000 0.00000 -0.00099 -0.00099 2.16002 D87 -2.15907 0.00000 0.00000 -0.00090 -0.00090 -2.15996 D88 2.03504 0.00000 0.00000 -0.00099 -0.00099 2.03404 D89 0.00099 0.00000 0.00000 -0.00096 -0.00096 0.00003 D90 2.09019 0.00000 0.00000 -0.00098 -0.00098 2.08921 D91 0.00111 0.00000 0.00000 -0.00108 -0.00108 0.00003 D92 -2.03294 0.00000 0.00000 -0.00104 -0.00104 -2.03398 D93 -1.77174 0.00000 0.00000 0.00047 0.00047 -1.77126 D94 0.41981 0.00000 0.00000 0.00048 0.00048 0.42029 D95 2.49168 0.00000 0.00000 0.00053 0.00053 2.49221 D96 1.77031 0.00000 0.00000 0.00091 0.00091 1.77121 D97 -0.42130 0.00000 0.00000 0.00096 0.00096 -0.42034 D98 -2.49324 0.00000 0.00000 0.00098 0.00098 -2.49226 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001330 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-5.956586D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4245 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.393 -DE/DX = 0.0 ! ! R8 R(2,10) 2.3145 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0772 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3928 -DE/DX = 0.0 ! ! R11 R(3,13) 2.3167 -DE/DX = 0.0 ! ! R12 R(7,18) 2.3508 -DE/DX = 0.0 ! ! R13 R(7,20) 2.351 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3867 -DE/DX = 0.0 ! ! R15 R(10,15) 1.5152 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0891 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4078 -DE/DX = 0.0 ! ! R18 R(11,22) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3865 -DE/DX = 0.0 ! ! R20 R(12,23) 1.0883 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5151 -DE/DX = 0.0 ! ! R22 R(13,17) 1.0891 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5582 -DE/DX = 0.0 ! ! R24 R(14,18) 1.0956 -DE/DX = 0.0 ! ! R25 R(14,21) 1.0989 -DE/DX = 0.0 ! ! R26 R(15,19) 1.0989 -DE/DX = 0.0 ! ! R27 R(15,20) 1.0955 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0595 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7843 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7905 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8829 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8906 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3916 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.0927 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9807 -DE/DX = 0.0 ! ! A9 A(3,2,10) 106.8421 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2659 -DE/DX = 0.0 ! ! A11 A(5,2,10) 88.5107 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.8939 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1315 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0054 -DE/DX = 0.0 ! ! A15 A(2,3,13) 106.7906 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2906 -DE/DX = 0.0 ! ! A17 A(6,3,13) 88.4346 -DE/DX = 0.0 ! ! A18 A(8,3,13) 106.8814 -DE/DX = 0.0 ! ! A19 A(1,7,18) 104.4806 -DE/DX = 0.0 ! ! A20 A(1,7,20) 104.4931 -DE/DX = 0.0 ! ! A21 A(18,7,20) 60.4554 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8814 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.886 -DE/DX = 0.0 ! ! A24 A(2,10,11) 98.9925 -DE/DX = 0.0 ! ! A25 A(2,10,15) 93.7503 -DE/DX = 0.0 ! ! A26 A(2,10,16) 99.6522 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.2377 -DE/DX = 0.0 ! ! A28 A(11,10,16) 119.2182 -DE/DX = 0.0 ! ! A29 A(15,10,16) 115.5275 -DE/DX = 0.0 ! ! A30 A(10,11,12) 118.4453 -DE/DX = 0.0 ! ! A31 A(10,11,22) 120.2897 -DE/DX = 0.0 ! ! A32 A(12,11,22) 119.7803 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.4623 -DE/DX = 0.0 ! ! A34 A(11,12,23) 119.7778 -DE/DX = 0.0 ! ! A35 A(13,12,23) 120.2821 -DE/DX = 0.0 ! ! A36 A(3,13,12) 98.9463 -DE/DX = 0.0 ! ! A37 A(3,13,14) 93.6989 -DE/DX = 0.0 ! ! A38 A(3,13,17) 99.6505 -DE/DX = 0.0 ! ! A39 A(12,13,14) 120.2625 -DE/DX = 0.0 ! ! A40 A(12,13,17) 119.2265 -DE/DX = 0.0 ! ! A41 A(14,13,17) 115.5386 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7289 -DE/DX = 0.0 ! ! A43 A(13,14,18) 109.4941 -DE/DX = 0.0 ! ! A44 A(13,14,21) 107.6892 -DE/DX = 0.0 ! ! A45 A(15,14,18) 111.6652 -DE/DX = 0.0 ! ! A46 A(15,14,21) 109.2785 -DE/DX = 0.0 ! ! A47 A(18,14,21) 105.6656 -DE/DX = 0.0 ! ! A48 A(10,15,14) 112.732 -DE/DX = 0.0 ! ! A49 A(10,15,19) 107.6798 -DE/DX = 0.0 ! ! A50 A(10,15,20) 109.4948 -DE/DX = 0.0 ! ! A51 A(14,15,19) 109.2798 -DE/DX = 0.0 ! ! A52 A(14,15,20) 111.6635 -DE/DX = 0.0 ! ! A53 A(19,15,20) 105.6713 -DE/DX = 0.0 ! ! A54 A(7,18,14) 123.5271 -DE/DX = 0.0 ! ! A55 A(7,20,15) 123.5108 -DE/DX = 0.0 ! ! D1 D(4,1,7,18) 148.6648 -DE/DX = 0.0 ! ! D2 D(4,1,7,20) -148.6747 -DE/DX = 0.0 ! ! D3 D(8,1,7,18) 27.6514 -DE/DX = 0.0 ! ! D4 D(8,1,7,20) 90.3119 -DE/DX = 0.0 ! ! D5 D(9,1,7,18) -90.3092 -DE/DX = 0.0 ! ! D6 D(9,1,7,20) -27.6487 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 128.3579 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -110.4633 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) 9.0353 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -128.3733 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 110.439 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) -9.0546 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.1243 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) -143.6327 -DE/DX = 0.0 ! ! D15 D(5,2,3,13) 101.2331 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) 143.7254 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) -0.0316 -DE/DX = 0.0 ! ! D18 D(9,2,3,13) -115.1658 -DE/DX = 0.0 ! ! D19 D(10,2,3,6) -101.1112 -DE/DX = 0.0 ! ! D20 D(10,2,3,8) 115.1318 -DE/DX = 0.0 ! ! D21 D(10,2,3,13) -0.0024 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) 5.6745 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) 154.3954 -DE/DX = 0.0 ! ! D24 D(10,2,9,1) -109.4555 -DE/DX = 0.0 ! ! D25 D(3,2,10,11) 56.5282 -DE/DX = 0.0 ! ! D26 D(3,2,10,15) -64.8928 -DE/DX = 0.0 ! ! D27 D(3,2,10,16) 178.4137 -DE/DX = 0.0 ! ! D28 D(5,2,10,11) -71.9691 -DE/DX = 0.0 ! ! D29 D(5,2,10,15) 166.6099 -DE/DX = 0.0 ! ! D30 D(5,2,10,16) 49.9164 -DE/DX = 0.0 ! ! D31 D(9,2,10,11) 173.0854 -DE/DX = 0.0 ! ! D32 D(9,2,10,15) 51.6644 -DE/DX = 0.0 ! ! D33 D(9,2,10,16) -65.0292 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) -5.624 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) -154.4843 -DE/DX = 0.0 ! ! D36 D(13,3,8,1) 109.4516 -DE/DX = 0.0 ! ! D37 D(2,3,13,12) -56.5181 -DE/DX = 0.0 ! ! D38 D(2,3,13,14) 64.9088 -DE/DX = 0.0 ! ! D39 D(2,3,13,17) -178.398 -DE/DX = 0.0 ! ! D40 D(6,3,13,12) 71.982 -DE/DX = 0.0 ! ! D41 D(6,3,13,14) -166.5911 -DE/DX = 0.0 ! ! D42 D(6,3,13,17) -49.8979 -DE/DX = 0.0 ! ! D43 D(8,3,13,12) -173.0725 -DE/DX = 0.0 ! ! D44 D(8,3,13,14) -51.6455 -DE/DX = 0.0 ! ! D45 D(8,3,13,17) 65.0477 -DE/DX = 0.0 ! ! D46 D(1,7,18,14) 72.6391 -DE/DX = 0.0 ! ! D47 D(20,7,18,14) -26.03 -DE/DX = 0.0 ! ! D48 D(1,7,20,15) -72.5802 -DE/DX = 0.0 ! ! D49 D(18,7,20,15) 26.0676 -DE/DX = 0.0 ! ! D50 D(2,10,11,12) -65.2555 -DE/DX = 0.0 ! ! D51 D(2,10,11,22) 100.8167 -DE/DX = 0.0 ! ! D52 D(15,10,11,12) 34.468 -DE/DX = 0.0 ! ! D53 D(15,10,11,22) -159.4598 -DE/DX = 0.0 ! ! D54 D(16,10,11,12) -171.6955 -DE/DX = 0.0 ! ! D55 D(16,10,11,22) -5.6233 -DE/DX = 0.0 ! ! D56 D(2,10,15,14) 70.0154 -DE/DX = 0.0 ! ! D57 D(2,10,15,19) -169.3686 -DE/DX = 0.0 ! ! D58 D(2,10,15,20) -54.9378 -DE/DX = 0.0 ! ! D59 D(11,10,15,14) -32.6653 -DE/DX = 0.0 ! ! D60 D(11,10,15,19) 87.9507 -DE/DX = 0.0 ! ! D61 D(11,10,15,20) -157.6185 -DE/DX = 0.0 ! ! D62 D(16,10,15,14) 172.5781 -DE/DX = 0.0 ! ! D63 D(16,10,15,19) -66.8059 -DE/DX = 0.0 ! ! D64 D(16,10,15,20) 47.625 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) -0.031 -DE/DX = 0.0 ! ! D66 D(10,11,12,23) 166.1449 -DE/DX = 0.0 ! ! D67 D(22,11,12,13) -166.176 -DE/DX = 0.0 ! ! D68 D(22,11,12,23) -0.0002 -DE/DX = 0.0 ! ! D69 D(11,12,13,3) 65.2442 -DE/DX = 0.0 ! ! D70 D(11,12,13,14) -34.3962 -DE/DX = 0.0 ! ! D71 D(11,12,13,17) 171.6556 -DE/DX = 0.0 ! ! D72 D(23,12,13,3) -100.8598 -DE/DX = 0.0 ! ! D73 D(23,12,13,14) 159.4998 -DE/DX = 0.0 ! ! D74 D(23,12,13,17) 5.5517 -DE/DX = 0.0 ! ! D75 D(3,13,14,15) -70.0356 -DE/DX = 0.0 ! ! D76 D(3,13,14,18) 54.917 -DE/DX = 0.0 ! ! D77 D(3,13,14,21) 169.3457 -DE/DX = 0.0 ! ! D78 D(12,13,14,15) 32.5642 -DE/DX = 0.0 ! ! D79 D(12,13,14,18) 157.5168 -DE/DX = 0.0 ! ! D80 D(12,13,14,21) -88.0545 -DE/DX = 0.0 ! ! D81 D(17,13,14,15) -172.5723 -DE/DX = 0.0 ! ! D82 D(17,13,14,18) -47.6198 -DE/DX = 0.0 ! ! D83 D(17,13,14,21) 66.8089 -DE/DX = 0.0 ! ! D84 D(13,14,15,10) 0.0546 -DE/DX = 0.0 ! ! D85 D(13,14,15,19) -119.641 -DE/DX = 0.0 ! ! D86 D(13,14,15,20) 123.8166 -DE/DX = 0.0 ! ! D87 D(18,14,15,10) -123.7054 -DE/DX = 0.0 ! ! D88 D(18,14,15,19) 116.5991 -DE/DX = 0.0 ! ! D89 D(18,14,15,20) 0.0566 -DE/DX = 0.0 ! ! D90 D(21,14,15,10) 119.7591 -DE/DX = 0.0 ! ! D91 D(21,14,15,19) 0.0635 -DE/DX = 0.0 ! ! D92 D(21,14,15,20) -116.4789 -DE/DX = 0.0 ! ! D93 D(13,14,18,7) -101.513 -DE/DX = 0.0 ! ! D94 D(15,14,18,7) 24.0534 -DE/DX = 0.0 ! ! D95 D(21,14,18,7) 142.7626 -DE/DX = 0.0 ! ! D96 D(10,15,20,7) 101.4312 -DE/DX = 0.0 ! ! D97 D(14,15,20,7) -24.1386 -DE/DX = 0.0 ! ! 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WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 43 minutes 52.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 15:06:23 2018.