Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6760. 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 19-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxo le\exo_ts_b3lyp_NEW.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 0.6087 -0.70058 -0.97669 C -1.11355 -1.3548 0.12064 C -1.11383 1.35481 0.12032 C 0.60863 0.70028 -0.9769 H 0.34856 -1.41683 -1.7327 H 0.34832 1.4163 -1.73307 C -0.72261 -0.77028 1.45401 H -1.44128 -1.14201 2.21408 H 0.2688 -1.16003 1.76089 C -0.72273 0.77069 1.4538 H -1.44143 1.1425 2.21382 H 0.26863 1.16067 1.76053 H -0.95449 2.42865 0.02728 H -0.95401 -2.42864 0.02787 C -2.04307 0.70297 -0.68314 H -2.63778 1.24794 -1.40932 C -2.04295 -0.70335 -0.68297 H -2.63756 -1.24861 -1.409 O 1.67782 -1.165 -0.17911 O 1.67769 1.16506 -0.17946 C 2.34176 0.00015 0.37856 H 2.19882 0.00031 1.46677 H 3.38371 0.00016 0.03161 Add virtual bond connecting atoms C2 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C3 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms H9 and H22 Dist= 4.29D+00. Add virtual bond connecting atoms H12 and H22 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1444 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4009 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0734 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5074 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1446 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5074 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3907 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.4124 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.1086 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.541 calculate D2E/DX2 analytically ! ! R17 R(9,22) 2.2711 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.1086 calculate D2E/DX2 analytically ! ! R20 R(12,22) 2.2712 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0853 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4063 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0853 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.7661 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 87.8336 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 102.6302 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 131.8472 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 109.2043 calculate D2E/DX2 analytically ! ! A6 A(5,1,19) 111.2077 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 97.2411 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 98.0195 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 95.6313 calculate D2E/DX2 analytically ! ! A10 A(7,2,14) 114.8027 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 120.1861 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 120.6858 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 97.2354 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 98.0276 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 95.6261 calculate D2E/DX2 analytically ! ! A16 A(10,3,13) 114.8028 calculate D2E/DX2 analytically ! ! A17 A(10,3,15) 120.1871 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 120.686 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.7678 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 131.8484 calculate D2E/DX2 analytically ! ! A21 A(1,4,20) 109.2055 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 87.8253 calculate D2E/DX2 analytically ! ! A23 A(3,4,20) 102.6289 calculate D2E/DX2 analytically ! ! A24 A(6,4,20) 111.2097 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 107.9312 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 109.9048 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 112.8066 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 105.765 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 109.5659 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 110.5901 calculate D2E/DX2 analytically ! ! A31 A(7,9,22) 122.9917 calculate D2E/DX2 analytically ! ! A32 A(3,10,7) 112.8072 calculate D2E/DX2 analytically ! ! A33 A(3,10,11) 107.9311 calculate D2E/DX2 analytically ! ! A34 A(3,10,12) 109.9045 calculate D2E/DX2 analytically ! ! A35 A(7,10,11) 109.5657 calculate D2E/DX2 analytically ! ! A36 A(7,10,12) 110.5899 calculate D2E/DX2 analytically ! ! A37 A(11,10,12) 105.7652 calculate D2E/DX2 analytically ! ! A38 A(10,12,22) 122.9886 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 121.1543 calculate D2E/DX2 analytically ! ! A40 A(3,15,17) 117.9427 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 120.1484 calculate D2E/DX2 analytically ! ! A42 A(2,17,15) 117.9419 calculate D2E/DX2 analytically ! ! A43 A(2,17,18) 121.1548 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 120.1485 calculate D2E/DX2 analytically ! ! A45 A(1,19,21) 107.4023 calculate D2E/DX2 analytically ! ! A46 A(4,20,21) 107.402 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6728 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7403 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.206 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.74 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2057 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8996 calculate D2E/DX2 analytically ! ! A53 A(9,22,12) 61.4489 calculate D2E/DX2 analytically ! ! A54 A(9,22,21) 103.8276 calculate D2E/DX2 analytically ! ! A55 A(12,22,21) 103.8272 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -63.1916 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -179.6114 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 58.2642 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 163.2624 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 46.8427 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -75.2818 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,7) 52.008 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,14) -64.4118 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,17) 173.4638 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0004 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -103.5041 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,20) 110.7772 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 103.5129 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0092 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,20) -145.7095 calculate D2E/DX2 analytically ! ! D16 D(19,1,4,3) -110.7782 calculate D2E/DX2 analytically ! ! D17 D(19,1,4,6) 145.7181 calculate D2E/DX2 analytically ! ! D18 D(19,1,4,20) -0.0006 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,21) -112.0808 calculate D2E/DX2 analytically ! ! D20 D(4,1,19,21) 2.0723 calculate D2E/DX2 analytically ! ! D21 D(5,1,19,21) 155.3172 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -171.5793 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) -56.6894 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,10) 67.2285 calculate D2E/DX2 analytically ! ! D25 D(14,2,7,8) -69.2436 calculate D2E/DX2 analytically ! ! D26 D(14,2,7,9) 45.6463 calculate D2E/DX2 analytically ! ! D27 D(14,2,7,10) 169.5642 calculate D2E/DX2 analytically ! ! D28 D(17,2,7,8) 87.5646 calculate D2E/DX2 analytically ! ! D29 D(17,2,7,9) -157.5454 calculate D2E/DX2 analytically ! ! D30 D(17,2,7,10) -33.6276 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -66.4647 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 103.596 calculate D2E/DX2 analytically ! ! D33 D(7,2,17,15) 35.2994 calculate D2E/DX2 analytically ! ! D34 D(7,2,17,18) -154.6399 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) -169.2633 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) 0.7974 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,1) 63.1918 calculate D2E/DX2 analytically ! ! D38 D(10,3,4,6) -163.2639 calculate D2E/DX2 analytically ! ! D39 D(10,3,4,20) -52.0093 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 179.6121 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,6) -46.8435 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,20) 64.411 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -58.2627 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,6) 75.2817 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,20) -173.4638 calculate D2E/DX2 analytically ! ! D46 D(4,3,10,7) -67.224 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,11) 171.5838 calculate D2E/DX2 analytically ! ! D48 D(4,3,10,12) 56.6938 calculate D2E/DX2 analytically ! ! D49 D(13,3,10,7) -169.566 calculate D2E/DX2 analytically ! ! D50 D(13,3,10,11) 69.2418 calculate D2E/DX2 analytically ! ! D51 D(13,3,10,12) -45.6482 calculate D2E/DX2 analytically ! ! D52 D(15,3,10,7) 33.6225 calculate D2E/DX2 analytically ! ! D53 D(15,3,10,11) -87.5697 calculate D2E/DX2 analytically ! ! D54 D(15,3,10,12) 157.5403 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -103.6029 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 66.4585 calculate D2E/DX2 analytically ! ! D57 D(10,3,15,16) 154.6428 calculate D2E/DX2 analytically ! ! D58 D(10,3,15,17) -35.2959 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) -0.7979 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) 169.2634 calculate D2E/DX2 analytically ! ! D61 D(1,4,20,21) -2.0714 calculate D2E/DX2 analytically ! ! D62 D(3,4,20,21) 112.0835 calculate D2E/DX2 analytically ! ! D63 D(6,4,20,21) -155.3237 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,22) 98.6473 calculate D2E/DX2 analytically ! ! D65 D(8,7,9,22) -145.092 calculate D2E/DX2 analytically ! ! D66 D(10,7,9,22) -26.5512 calculate D2E/DX2 analytically ! ! D67 D(2,7,10,3) 0.0027 calculate D2E/DX2 analytically ! ! D68 D(2,7,10,11) 120.2615 calculate D2E/DX2 analytically ! ! D69 D(2,7,10,12) -123.5364 calculate D2E/DX2 analytically ! ! D70 D(8,7,10,3) -120.2559 calculate D2E/DX2 analytically ! ! D71 D(8,7,10,11) 0.0028 calculate D2E/DX2 analytically ! ! D72 D(8,7,10,12) 116.205 calculate D2E/DX2 analytically ! ! D73 D(9,7,10,3) 123.542 calculate D2E/DX2 analytically ! ! D74 D(9,7,10,11) -116.1993 calculate D2E/DX2 analytically ! ! D75 D(9,7,10,12) 0.0029 calculate D2E/DX2 analytically ! ! D76 D(7,9,22,12) 29.1262 calculate D2E/DX2 analytically ! ! D77 D(7,9,22,21) -69.2851 calculate D2E/DX2 analytically ! ! D78 D(3,10,12,22) -98.6547 calculate D2E/DX2 analytically ! ! D79 D(7,10,12,22) 26.5442 calculate D2E/DX2 analytically ! ! D80 D(11,10,12,22) 145.0847 calculate D2E/DX2 analytically ! ! D81 D(10,12,22,9) -29.1229 calculate D2E/DX2 analytically ! ! D82 D(10,12,22,21) 69.289 calculate D2E/DX2 analytically ! ! D83 D(3,15,17,2) -0.0014 calculate D2E/DX2 analytically ! ! D84 D(3,15,17,18) -170.166 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,2) 170.1639 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) -0.0008 calculate D2E/DX2 analytically ! ! D87 D(1,19,21,20) -3.2779 calculate D2E/DX2 analytically ! ! D88 D(1,19,21,22) 113.8358 calculate D2E/DX2 analytically ! ! D89 D(1,19,21,23) -119.4987 calculate D2E/DX2 analytically ! ! D90 D(4,20,21,19) 3.2776 calculate D2E/DX2 analytically ! ! D91 D(4,20,21,22) -113.8364 calculate D2E/DX2 analytically ! ! D92 D(4,20,21,23) 119.4986 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,9) -26.1485 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,12) -89.641 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,9) 89.6385 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,12) 26.1461 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,9) -148.2553 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,12) 148.2522 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 0.608697 -0.700577 -0.976691 2 6 0 -1.113552 -1.354801 0.120643 3 6 0 -1.113829 1.354805 0.120316 4 6 0 0.608635 0.700279 -0.976902 5 1 0 0.348565 -1.416835 -1.732700 6 1 0 0.348324 1.416301 -1.733068 7 6 0 -0.722611 -0.770280 1.454005 8 1 0 -1.441284 -1.142009 2.214079 9 1 0 0.268801 -1.160030 1.760886 10 6 0 -0.722734 0.770685 1.453803 11 1 0 -1.441430 1.142495 2.213816 12 1 0 0.268633 1.160671 1.760533 13 1 0 -0.954492 2.428645 0.027275 14 1 0 -0.954012 -2.428636 0.027872 15 6 0 -2.043073 0.702974 -0.683145 16 1 0 -2.637775 1.247935 -1.409318 17 6 0 -2.042945 -0.703354 -0.682969 18 1 0 -2.637556 -1.248607 -1.408996 19 8 0 1.677817 -1.164996 -0.179109 20 8 0 1.677687 1.165058 -0.179464 21 6 0 2.341760 0.000149 0.378555 22 1 0 2.198818 0.000310 1.466774 23 1 0 3.383707 0.000157 0.031613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144363 0.000000 3 C 2.897433 2.709606 0.000000 4 C 1.400856 2.897221 2.144568 0.000000 5 H 1.073426 2.361465 3.640639 2.262971 0.000000 6 H 2.262979 3.640375 2.361505 1.073423 2.833136 7 C 2.772278 1.507433 2.539245 3.137526 3.423527 8 H 3.818154 2.129592 3.274928 4.216462 4.342367 9 H 2.796597 2.153888 3.305682 3.327419 3.503920 10 C 3.137614 2.539241 1.507428 2.772332 4.010826 11 H 4.216547 3.274960 2.129587 3.818246 5.032816 12 H 3.327504 3.305643 2.153880 2.796625 4.341958 13 H 3.639167 3.787939 1.089577 2.537516 4.425289 14 H 2.537202 1.089578 3.787943 3.638893 2.412480 15 C 3.014632 2.396773 1.390657 2.667931 3.363791 16 H 3.810964 3.382051 2.161854 3.320555 4.015445 17 C 2.667862 1.390664 2.396777 3.014541 2.707455 18 H 3.320449 2.161865 3.382055 3.810855 3.008322 19 O 1.412388 2.813826 3.772577 2.293224 2.060092 20 O 2.293230 3.772369 2.813971 1.412374 3.293217 21 C 2.308943 3.720429 3.720602 2.308932 3.230800 22 H 2.998374 3.823636 3.823772 2.998365 3.958329 23 H 3.034532 4.697784 4.697954 3.034518 3.785862 6 7 8 9 10 6 H 0.000000 7 C 4.010670 0.000000 8 H 5.032655 1.110129 0.000000 9 H 4.341834 1.108593 1.769209 0.000000 10 C 3.423468 1.540965 2.180076 2.192054 0.000000 11 H 4.342359 2.180074 2.284504 2.903732 1.110129 12 H 3.503847 2.192053 2.903766 2.320701 1.108594 13 H 2.412670 3.510335 4.215287 4.168986 2.199437 14 H 4.424989 2.199442 2.583088 2.471431 3.510331 15 C 2.707389 2.912303 3.487122 3.845625 2.512852 16 H 3.008313 3.992451 4.502491 4.929166 3.477443 17 C 3.363601 2.512851 2.991204 3.394871 2.912309 18 H 4.015251 3.477440 3.816949 4.301501 3.992456 19 O 3.293241 2.930003 3.931497 2.397693 3.489399 20 O 2.060101 3.489296 4.558463 3.340053 2.930036 21 C 3.230824 3.337742 4.357189 2.748457 3.337815 22 H 3.958326 3.021377 3.887634 2.271091 3.021442 23 H 3.785910 4.413459 5.417402 3.746873 4.413524 11 12 13 14 15 11 H 0.000000 12 H 1.769212 0.000000 13 H 2.583070 2.471432 0.000000 14 H 4.215318 4.168945 4.857281 0.000000 15 C 2.991243 3.394854 2.160473 3.390956 0.000000 16 H 3.816996 4.301486 2.508250 4.291590 1.085348 17 C 3.487168 3.845606 3.390958 2.160479 1.406328 18 H 4.502539 4.929145 4.291592 2.508262 2.165396 19 O 4.558542 3.340170 4.459361 2.926799 4.193851 20 O 3.931563 2.397716 2.927074 4.459088 3.783024 21 C 4.357254 2.748551 4.109290 4.109025 4.565953 22 H 3.887681 2.271199 4.232296 4.232086 4.807237 23 H 5.417462 3.746951 4.971674 4.971404 5.518584 16 17 18 19 20 16 H 0.000000 17 C 2.165395 0.000000 18 H 2.496542 1.085347 0.000000 19 O 5.095094 3.782996 4.487990 0.000000 20 O 4.488053 4.193755 5.094983 2.330054 0.000000 21 C 5.435920 4.565894 5.435836 1.452368 1.452374 22 H 5.763775 4.807192 5.763711 2.082861 2.082862 23 H 6.315970 5.518524 6.315883 2.076547 2.076548 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.098190 1.861088 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628253 0.700579 -0.996153 2 6 0 1.093996 1.354803 0.101181 3 6 0 1.094273 -1.354803 0.100854 4 6 0 -0.628191 -0.700277 -0.996364 5 1 0 -0.368121 1.416837 -1.752162 6 1 0 -0.367880 -1.416299 -1.752530 7 6 0 0.703055 0.770282 1.434543 8 1 0 1.421728 1.142011 2.194617 9 1 0 -0.288357 1.160032 1.741424 10 6 0 0.703178 -0.770683 1.434341 11 1 0 1.421874 -1.142493 2.194354 12 1 0 -0.288189 -1.160669 1.741071 13 1 0 0.934936 -2.428643 0.007813 14 1 0 0.934456 2.428638 0.008410 15 6 0 2.023517 -0.702972 -0.702607 16 1 0 2.618219 -1.247933 -1.428780 17 6 0 2.023389 0.703356 -0.702431 18 1 0 2.618000 1.248609 -1.428458 19 8 0 -1.697373 1.164998 -0.198571 20 8 0 -1.697243 -1.165056 -0.198926 21 6 0 -2.361316 -0.000147 0.359093 22 1 0 -2.218374 -0.000308 1.447312 23 1 0 -3.403263 -0.000155 0.012151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000364 1.0978219 1.0232029 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.187225810363 1.323902695174 -1.882456079907 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.187225810363 1.323902695174 -1.882456079907 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.187225810363 1.323902695174 -1.882456079907 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.187225810363 1.323902695174 -1.882456079907 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.067353177378 2.560206765996 0.191204656397 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 2.067353177378 2.560206765996 0.191204656397 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 2.067353177378 2.560206765996 0.191204656397 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.067353177378 2.560206765996 0.191204656397 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.067876444705 -2.560206502047 0.190586715951 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 2.067876444705 -2.560206502047 0.190586715951 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 2.067876444705 -2.560206502047 0.190586715951 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.067876444705 -2.560206502047 0.190586715951 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.187108743924 -1.323331496440 -1.882854812121 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.187108743924 -1.323331496440 -1.882854812121 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.187108743924 -1.323331496440 -1.882854812121 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.187108743924 -1.323331496440 -1.882854812121 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.695647522582 2.677434137728 -3.311106043904 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.695647522582 2.677434137728 -3.311106043904 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.695192293911 -2.676416999508 -3.311801463121 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.695192293911 -2.676416999508 -3.311801463121 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.328581712962 1.455622184029 2.710893672393 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.328581712962 1.455622184029 2.710893672393 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.328581712962 1.455622184029 2.710893672393 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.328581712962 1.455622184029 2.710893672393 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 2.686676887690 2.158088140132 4.147225373120 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 2.686676887690 2.158088140132 4.147225373120 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -0.544915425023 2.192143012673 3.290814717780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -0.544915425023 2.192143012673 3.290814717780 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.328814043036 -1.456379646342 2.710511947715 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.328814043036 -1.456379646342 2.710511947715 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.328814043036 -1.456379646342 2.710511947715 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.328814043036 -1.456379646342 2.710511947715 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.686952630202 -2.158998769360 4.146728375147 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.686952630202 -2.158998769360 4.146728375147 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.544598111032 -2.193346313652 3.290147644455 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.544598111032 -2.193346313652 3.290147644455 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.766773077835 -4.589470001599 0.014764706822 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.766773077835 -4.589470001599 0.014764706822 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.765866344172 4.589460838903 0.015892873323 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.765866344172 4.589460838903 0.015892873323 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 3.823893160272 -1.328424491187 -1.327734532503 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 3.823893160272 -1.328424491187 -1.327734532503 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 3.823893160272 -1.328424491187 -1.327734532503 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 3.823893160272 -1.328424491187 -1.327734532503 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 4.947717033380 -2.358251575292 -2.700002627599 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 4.947717033380 -2.358251575292 -2.700002627599 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.823651372285 1.329150281830 -1.327401940704 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 3.823651372285 1.329150281830 -1.327401940704 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 3.823651372285 1.329150281830 -1.327401940704 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.823651372285 1.329150281830 -1.327401940704 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 4.947303355479 2.359529083970 -2.699394135784 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 4.947303355479 2.359529083970 -2.699394135784 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.207569781535 2.201527489792 -0.375244531388 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.207569781535 2.201527489792 -0.375244531388 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.207569781535 2.201527489792 -0.375244531388 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.207569781535 2.201527489792 -0.375244531388 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.207324277781 -2.201636445051 -0.375915384165 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.207324277781 -2.201636445051 -0.375915384165 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.207324277781 -2.201636445051 -0.375915384165 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.207324277781 -2.201636445051 -0.375915384165 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.462240299711 -0.000277419534 0.678587702782 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.462240299711 -0.000277419534 0.678587702782 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.462240299711 -0.000277419534 0.678587702782 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.462240299711 -0.000277419534 0.678587702782 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.192119066835 -0.000581675296 2.735023585384 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 -4.192119066835 -0.000581675296 2.735023585384 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.431234774694 -0.000292465507 0.022962338786 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 -6.431234774694 -0.000292465507 0.022962338786 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 660.4940851885 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=164758057. 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) = -500.481858941 A.U. after 15 cycles NFock= 15 Conv=0.32D-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= 1.57D-01 2.29D-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= 3.47D-02 4.49D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-04 2.03D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-06 1.28D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-09 4.69D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 392 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 -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -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 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63678 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89602 0.91401 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03802 1.09770 1.09869 1.12962 1.18741 Alpha virt. eigenvalues -- 1.18866 1.22329 1.23678 1.28179 1.29236 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42827 1.44449 1.45100 Alpha virt. eigenvalues -- 1.48258 1.50281 1.51874 1.53107 1.62211 Alpha virt. eigenvalues -- 1.64713 1.66556 1.71388 1.73665 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85594 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91561 1.93143 1.96923 1.98781 1.99395 Alpha virt. eigenvalues -- 2.00537 2.02755 2.03241 2.05748 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15876 2.16380 2.21804 2.24013 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30436 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38542 2.40983 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48409 2.52544 2.54764 2.59563 2.62921 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69857 2.70415 2.73701 Alpha virt. eigenvalues -- 2.75654 2.83401 2.84920 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14238 4.01455 4.14538 4.14962 Alpha virt. eigenvalues -- 4.25175 4.27632 4.37384 4.41238 4.46800 Alpha virt. eigenvalues -- 4.51208 4.67792 4.94102 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00001 0.00001 -0.00014 0.70386 -0.70068 2 2S -0.00002 0.00027 -0.00042 0.03479 -0.03584 3 2PX 0.00013 -0.00022 -0.00001 -0.00033 0.00027 4 2PY -0.00004 0.00014 0.00013 0.00018 0.00017 5 2PZ -0.00008 0.00017 0.00001 0.00059 -0.00072 6 3S 0.00090 -0.00196 0.00097 -0.00801 0.02199 7 3PX -0.00070 0.00079 -0.00065 -0.00011 -0.00052 8 3PY 0.00024 -0.00067 -0.00051 -0.00065 -0.00572 9 3PZ 0.00063 -0.00065 0.00076 -0.00114 0.00434 10 4XX -0.00008 0.00012 0.00006 -0.00637 0.00605 11 4YY -0.00012 0.00006 -0.00004 -0.00640 0.00570 12 4ZZ -0.00005 0.00005 -0.00005 -0.00632 0.00594 13 4XY 0.00001 -0.00009 0.00004 -0.00008 -0.00006 14 4XZ 0.00005 -0.00008 -0.00016 -0.00016 0.00012 15 4YZ 0.00000 0.00008 0.00000 -0.00011 0.00002 16 2 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 17 2S 0.00009 -0.00013 0.00018 -0.00047 0.00108 18 2PX 0.00001 -0.00005 -0.00003 0.00004 0.00002 19 2PY 0.00001 0.00001 -0.00006 0.00007 -0.00013 20 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 21 3S -0.00093 0.00105 -0.00118 0.00189 -0.00514 22 3PX 0.00000 0.00026 0.00025 -0.00103 0.00110 23 3PY 0.00044 -0.00048 0.00082 -0.00045 0.00183 24 3PZ -0.00005 -0.00035 -0.00040 -0.00009 0.00005 25 4XX -0.00002 0.00004 0.00005 -0.00003 0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 27 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 28 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 29 4XZ 0.00002 -0.00001 0.00004 0.00010 -0.00015 30 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 32 2S -0.00015 -0.00002 0.00018 -0.00046 -0.00109 33 2PX -0.00004 -0.00003 -0.00003 0.00004 -0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00141 -0.00001 -0.00117 0.00186 0.00515 37 3PX 0.00019 0.00017 0.00025 -0.00102 -0.00111 38 3PY 0.00065 -0.00002 -0.00082 0.00044 0.00184 39 3PZ -0.00023 -0.00026 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00001 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 43 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 44 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 45 4YZ -0.00001 -0.00002 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00001 0.00000 -0.00014 0.70030 0.70423 47 2S 0.00021 0.00016 -0.00042 0.03461 0.03601 48 2PX -0.00025 -0.00005 -0.00001 -0.00033 -0.00027 49 2PY -0.00013 -0.00007 -0.00013 -0.00018 0.00017 50 2PZ 0.00018 0.00005 0.00001 0.00059 0.00072 51 3S -0.00207 -0.00061 0.00097 -0.00789 -0.02203 52 3PX 0.00105 -0.00001 -0.00065 -0.00011 0.00052 53 3PY 0.00067 0.00026 0.00051 0.00068 -0.00572 54 3PZ -0.00090 0.00005 0.00076 -0.00111 -0.00434 55 4XX 0.00014 0.00002 0.00006 -0.00634 -0.00608 56 4YY 0.00012 -0.00006 -0.00004 -0.00637 -0.00573 57 4ZZ 0.00007 0.00000 -0.00005 -0.00629 -0.00597 58 4XY 0.00008 0.00005 -0.00004 0.00008 -0.00006 59 4XZ -0.00009 -0.00001 -0.00016 -0.00016 -0.00012 60 4YZ -0.00006 -0.00005 0.00000 0.00011 0.00002 61 5 H 1S 0.00001 0.00013 0.00006 -0.00022 0.00016 62 2S 0.00006 0.00010 0.00033 0.00145 -0.00017 63 6 H 1S 0.00009 0.00009 0.00006 -0.00022 -0.00016 64 2S 0.00004 0.00011 0.00033 0.00145 0.00018 65 7 C 1S -0.00002 0.00000 -0.00004 -0.00011 0.00015 66 2S -0.00009 -0.00001 -0.00010 -0.00016 0.00035 67 2PX 0.00004 -0.00003 0.00009 0.00013 -0.00014 68 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 69 2PZ 0.00003 -0.00005 0.00002 0.00021 -0.00029 70 3S 0.00075 0.00005 0.00078 -0.00016 -0.00023 71 3PX -0.00010 -0.00008 -0.00010 -0.00062 0.00159 72 3PY -0.00029 0.00026 -0.00001 -0.00020 0.00098 73 3PZ -0.00049 0.00035 -0.00057 -0.00026 0.00039 74 4XX -0.00004 0.00003 -0.00006 -0.00007 0.00011 75 4YY -0.00002 0.00001 -0.00005 -0.00011 0.00012 76 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 0.00017 77 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 78 4XZ -0.00002 0.00003 -0.00003 0.00001 0.00000 79 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 80 8 H 1S 0.00002 -0.00004 0.00002 0.00005 -0.00012 81 2S 0.00015 -0.00012 0.00017 0.00052 -0.00087 82 9 H 1S -0.00008 0.00008 -0.00008 -0.00003 0.00016 83 2S 0.00015 -0.00045 0.00006 -0.00040 0.00042 84 10 C 1S 0.00001 -0.00001 -0.00004 -0.00011 -0.00015 85 2S 0.00005 -0.00007 -0.00010 -0.00016 -0.00035 86 2PX -0.00005 0.00001 0.00009 0.00013 0.00014 87 2PY 0.00001 -0.00001 -0.00007 -0.00005 0.00002 88 2PZ -0.00006 -0.00001 0.00002 0.00021 0.00029 89 3S -0.00045 0.00060 0.00078 -0.00016 0.00023 90 3PX 0.00000 -0.00012 -0.00010 -0.00061 -0.00159 91 3PY -0.00039 0.00004 0.00001 0.00020 0.00098 92 3PZ 0.00059 -0.00013 -0.00057 -0.00026 -0.00039 93 4XX 0.00004 -0.00001 -0.00006 -0.00007 -0.00012 94 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 95 4ZZ 0.00001 -0.00002 -0.00001 -0.00011 -0.00017 96 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 97 4XZ 0.00004 0.00000 -0.00003 0.00001 0.00000 98 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 99 11 H 1S -0.00004 -0.00001 0.00002 0.00005 0.00012 100 2S -0.00019 0.00003 0.00017 0.00052 0.00087 101 12 H 1S 0.00011 -0.00001 -0.00008 -0.00003 -0.00016 102 2S -0.00044 -0.00018 0.00006 -0.00040 -0.00043 103 13 H 1S 0.00002 0.00001 -0.00001 -0.00009 -0.00010 104 2S 0.00013 0.00000 -0.00027 -0.00006 0.00003 105 14 H 1S -0.00001 0.00002 -0.00001 -0.00009 0.00010 106 2S -0.00009 0.00010 -0.00027 -0.00006 -0.00003 107 15 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 108 2S 0.00013 0.00002 -0.00008 -0.00017 -0.00011 109 2PX 0.00001 0.00001 0.00001 0.00007 0.00004 110 2PY 0.00000 0.00002 -0.00005 -0.00002 0.00001 111 2PZ -0.00002 -0.00002 0.00001 0.00001 -0.00003 112 3S -0.00143 -0.00005 0.00029 0.00047 -0.00133 113 3PX 0.00060 -0.00003 -0.00030 -0.00004 0.00070 114 3PY -0.00013 0.00021 0.00026 -0.00012 -0.00044 115 3PZ -0.00037 0.00006 0.00022 -0.00007 -0.00075 116 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 117 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 118 4ZZ 0.00003 0.00001 -0.00003 -0.00011 -0.00005 119 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 120 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00001 121 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 122 16 H 1S 0.00001 0.00002 0.00003 0.00002 -0.00003 123 2S -0.00012 0.00005 0.00014 -0.00020 -0.00037 124 17 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 125 2S -0.00007 0.00011 -0.00008 -0.00018 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-0.00006 0.00006 -0.00002 146 3S -0.00476 0.01216 0.00167 0.00071 -0.00466 147 3PX -0.00023 0.00033 -0.00058 0.00050 -0.00092 148 3PY 0.00005 -0.00037 0.00011 0.00052 0.00056 149 3PZ 0.00006 -0.00013 0.00044 -0.00018 0.00017 150 4XX 0.00291 -0.00768 -0.00017 -0.00020 0.00037 151 4YY 0.00289 -0.00778 -0.00050 -0.00007 0.00044 152 4ZZ 0.00292 -0.00768 -0.00007 -0.00015 0.00042 153 4XY 0.00001 -0.00001 -0.00018 0.00006 -0.00013 154 4XZ 0.00000 0.00005 0.00018 0.00029 -0.00034 155 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 156 20 O 1S 0.92933 0.34903 -0.00008 -0.00005 -0.00016 157 2S 0.02405 0.00910 -0.00007 -0.00002 -0.00050 158 2PX 0.00019 0.00007 0.00008 -0.00008 -0.00004 159 2PY 0.00081 0.00029 0.00000 0.00003 -0.00003 160 2PZ -0.00014 -0.00003 -0.00006 0.00006 0.00002 161 3S 0.01229 0.00443 0.00167 0.00069 0.00466 162 3PX 0.00040 0.00004 -0.00058 0.00050 0.00093 163 3PY 0.00031 0.00021 -0.00011 -0.00053 0.00056 164 3PZ -0.00014 -0.00004 0.00044 -0.00018 -0.00017 165 4XX -0.00770 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0.70230 126 2PX 0.66079 127 2PY 0.74642 128 2PZ 0.67728 129 3S 0.50064 130 3PX 0.30131 131 3PY 0.20194 132 3PZ 0.31649 133 4XX -0.00998 134 4YY 0.00140 135 4ZZ -0.00732 136 4XY 0.00900 137 4XZ 0.00562 138 4YZ 0.00981 139 18 H 1S 0.53332 140 2S 0.35120 141 19 O 1S 1.99238 142 2S 0.89918 143 2PX 0.93242 144 2PY 0.94931 145 2PZ 1.01548 146 3S 1.02323 147 3PX 0.52034 148 3PY 0.56556 149 3PZ 0.58457 150 4XX 0.00086 151 4YY -0.00162 152 4ZZ -0.00654 153 4XY 0.00754 154 4XZ 0.00382 155 4YZ 0.00628 156 20 O 1S 1.99238 157 2S 0.89918 158 2PX 0.93241 159 2PY 0.94935 160 2PZ 1.01546 161 3S 1.02323 162 3PX 0.52033 163 3PY 0.56559 164 3PZ 0.58454 165 4XX 0.00086 166 4YY -0.00162 167 4ZZ -0.00654 168 4XY 0.00754 169 4XZ 0.00382 170 4YZ 0.00628 171 21 C 1S 1.99201 172 2S 0.71310 173 2PX 0.70869 174 2PY 0.51736 175 2PZ 0.73271 176 3S 0.47411 177 3PX 0.23614 178 3PY 0.10667 179 3PZ 0.25031 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53904 187 2S 0.31146 188 23 H 1S 0.53862 189 2S 0.30640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956500 0.159152 -0.011950 0.452969 0.382447 -0.039911 2 C 0.159152 5.029749 -0.023856 -0.011953 -0.031335 0.001796 3 C -0.011950 -0.023856 5.029731 0.159126 0.001796 -0.031326 4 C 0.452969 -0.011953 0.159126 4.956483 -0.039909 0.382444 5 H 0.382447 -0.031335 0.001796 -0.039909 0.551267 -0.001043 6 H -0.039911 0.001796 -0.031326 0.382444 -0.001043 0.551254 7 C -0.009657 0.375294 -0.035371 -0.018640 0.001368 0.000292 8 H 0.002675 -0.038345 0.002048 0.000377 -0.000098 0.000006 9 H -0.012452 -0.034007 0.001753 0.001400 0.000687 -0.000069 10 C -0.018633 -0.035370 0.375302 -0.009649 0.000292 0.001367 11 H 0.000377 0.002049 -0.038349 0.002674 0.000006 -0.000098 12 H 0.001400 0.001752 -0.034006 -0.012455 -0.000069 0.000687 13 H 0.001869 0.000206 0.363142 -0.014278 -0.000049 -0.001370 14 H -0.014287 0.363140 0.000206 0.001871 -0.001372 -0.000049 15 C -0.032994 -0.044489 0.511383 -0.034440 0.002519 -0.006345 16 H -0.000001 0.006255 -0.053714 0.001182 0.000003 0.000553 17 C -0.034465 0.511353 -0.044497 -0.033009 -0.006345 0.002522 18 H 0.001182 -0.053713 0.006254 -0.000002 0.000553 0.000003 19 O 0.209158 -0.021080 -0.000631 -0.032243 -0.037956 0.002415 20 O -0.032246 -0.000631 -0.021076 0.209169 0.002415 -0.037953 21 C -0.052126 0.000315 0.000315 -0.052125 0.005572 0.005572 22 H 0.005197 0.000909 0.000908 0.005198 -0.000368 -0.000368 23 H 0.003054 -0.000132 -0.000132 0.003054 0.000111 0.000111 7 8 9 10 11 12 1 C -0.009657 0.002675 -0.012452 -0.018633 0.000377 0.001400 2 C 0.375294 -0.038345 -0.034007 -0.035370 0.002049 0.001752 3 C -0.035371 0.002048 0.001753 0.375302 -0.038349 -0.034006 4 C -0.018640 0.000377 0.001400 -0.009649 0.002674 -0.012455 5 H 0.001368 -0.000098 0.000687 0.000292 0.000006 -0.000069 6 H 0.000292 0.000006 -0.000069 0.001367 -0.000098 0.000687 7 C 5.061519 0.372524 0.352021 0.339172 -0.032923 -0.030479 8 H 0.372524 0.604320 -0.040773 -0.032921 -0.013179 0.004662 9 H 0.352021 -0.040773 0.608706 -0.030481 0.004662 -0.014024 10 C 0.339172 -0.032921 -0.030481 5.061503 0.372525 0.352021 11 H -0.032923 -0.013179 0.004662 0.372525 0.604328 -0.040775 12 H -0.030479 0.004662 -0.014024 0.352021 -0.040775 0.608709 13 H 0.005445 -0.000125 -0.000175 -0.050001 -0.000810 -0.000703 14 H -0.050000 -0.000811 -0.000702 0.005445 -0.000125 -0.000175 15 C -0.030722 0.002114 0.000943 -0.021560 -0.006113 0.003918 16 H -0.000188 0.000006 0.000016 0.005456 -0.000043 -0.000192 17 C -0.021555 -0.006113 0.003919 -0.030722 0.002113 0.000943 18 H 0.005456 -0.000043 -0.000192 -0.000188 0.000006 0.000016 19 O -0.007170 0.000097 0.016357 0.001087 -0.000035 -0.000046 20 O 0.001088 -0.000035 -0.000047 -0.007170 0.000097 0.016358 21 C -0.000419 -0.000022 -0.000780 -0.000420 -0.000022 -0.000779 22 H 0.000555 0.000046 -0.001633 0.000555 0.000046 -0.001633 23 H 0.000098 -0.000002 0.000316 0.000098 -0.000002 0.000316 13 14 15 16 17 18 1 C 0.001869 -0.014287 -0.032994 -0.000001 -0.034465 0.001182 2 C 0.000206 0.363140 -0.044489 0.006255 0.511353 -0.053713 3 C 0.363142 0.000206 0.511383 -0.053714 -0.044497 0.006254 4 C -0.014278 0.001871 -0.034440 0.001182 -0.033009 -0.000002 5 H -0.000049 -0.001372 0.002519 0.000003 -0.006345 0.000553 6 H -0.001370 -0.000049 -0.006345 0.000553 0.002522 0.000003 7 C 0.005445 -0.050000 -0.030722 -0.000188 -0.021555 0.005456 8 H -0.000125 -0.000811 0.002114 0.000006 -0.006113 -0.000043 9 H -0.000175 -0.000702 0.000943 0.000016 0.003919 -0.000192 10 C -0.050001 0.005445 -0.021560 0.005456 -0.030722 -0.000188 11 H -0.000810 -0.000125 -0.006113 -0.000043 0.002113 0.000006 12 H -0.000703 -0.000175 0.003918 -0.000192 0.000943 0.000016 13 H 0.610286 -0.000004 -0.041431 -0.007466 0.007152 -0.000136 14 H -0.000004 0.610288 0.007153 -0.000136 -0.041430 -0.007466 15 C -0.041431 0.007153 4.926672 0.368704 0.551163 -0.050673 16 H -0.007466 -0.000136 0.368704 0.622241 -0.050675 -0.007451 17 C 0.007152 -0.041430 0.551163 -0.050675 4.926743 0.368706 18 H -0.000136 -0.007466 -0.050673 -0.007451 0.368706 0.622239 19 O -0.000023 0.001401 0.000993 0.000002 0.001073 -0.000032 20 O 0.001400 -0.000023 0.001071 -0.000032 0.000993 0.000002 21 C -0.000094 -0.000094 -0.000148 0.000000 -0.000148 0.000000 22 H 0.000011 0.000011 -0.000070 0.000000 -0.000070 0.000000 23 H 0.000001 0.000001 0.000013 0.000000 0.000013 0.000000 19 20 21 22 23 1 C 0.209158 -0.032246 -0.052126 0.005197 0.003054 2 C -0.021080 -0.000631 0.000315 0.000909 -0.000132 3 C -0.000631 -0.021076 0.000315 0.000908 -0.000132 4 C -0.032243 0.209169 -0.052125 0.005198 0.003054 5 H -0.037956 0.002415 0.005572 -0.000368 0.000111 6 H 0.002415 -0.037953 0.005572 -0.000368 0.000111 7 C -0.007170 0.001088 -0.000419 0.000555 0.000098 8 H 0.000097 -0.000035 -0.000022 0.000046 -0.000002 9 H 0.016357 -0.000047 -0.000780 -0.001633 0.000316 10 C 0.001087 -0.007170 -0.000420 0.000555 0.000098 11 H -0.000035 0.000097 -0.000022 0.000046 -0.000002 12 H -0.000046 0.016358 -0.000779 -0.001633 0.000316 13 H -0.000023 0.001400 -0.000094 0.000011 0.000001 14 H 0.001401 -0.000023 -0.000094 0.000011 0.000001 15 C 0.000993 0.001071 -0.000148 -0.000070 0.000013 16 H 0.000002 -0.000032 0.000000 0.000000 0.000000 17 C 0.001073 0.000993 -0.000148 -0.000070 0.000013 18 H -0.000032 0.000002 0.000000 0.000000 0.000000 19 O 8.238506 -0.040235 0.246438 -0.047737 -0.037523 20 O -0.040235 8.238483 0.246434 -0.047735 -0.037523 21 C 0.246438 0.246434 4.680548 0.357227 0.364830 22 H -0.047737 -0.047735 0.357227 0.641500 -0.062045 23 H -0.037523 -0.037523 0.364830 -0.062045 0.610366 Mulliken charges: 1 1 C 0.082743 2 C -0.157058 3 C -0.157058 4 C 0.082756 5 H 0.169508 6 H 0.169510 7 C -0.277705 8 H 0.143591 9 H 0.144555 10 C -0.277707 11 H 0.143588 12 H 0.144555 13 H 0.127152 14 H 0.127159 15 C -0.107662 16 H 0.115479 17 C -0.107664 18 H 0.115477 19 O -0.492814 20 O -0.492804 21 C 0.199926 22 H 0.149495 23 H 0.154982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252250 2 C -0.029900 3 C -0.029907 4 C 0.252266 7 C 0.010440 10 C 0.010436 15 C 0.007818 17 C 0.007813 19 O -0.492814 20 O -0.492804 21 C 0.504402 APT charges: 1 1 C -0.365201 2 C -0.592938 3 C -0.592945 4 C -0.365225 5 H 0.517997 6 H 0.517972 7 C -0.861212 8 H 0.546149 9 H 0.334932 10 C -0.861225 11 H 0.546150 12 H 0.334926 13 H 0.460215 14 H 0.460177 15 C -0.484285 16 H 0.584567 17 C -0.484330 18 H 0.584560 19 O -0.345494 20 O -0.345475 21 C -0.539858 22 H 0.319941 23 H 0.630603 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.152795 2 C -0.132761 3 C -0.132730 4 C 0.152747 7 C 0.019868 10 C 0.019851 15 C 0.100282 17 C 0.100230 19 O -0.345494 20 O -0.345475 21 C 0.410686 Electronic spatial extent (au): = 1390.8325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3103 Y= 0.0000 Z= -0.2098 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8584 YY= -66.1589 ZZ= -61.7280 XY= 0.0002 XZ= -2.6012 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2766 YY= -1.5771 ZZ= 2.8537 XY= 0.0002 XZ= -2.6012 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8785 YYY= 0.0025 ZZZ= -2.9507 XYY= 5.2683 XXY= -0.0033 XXZ= 1.4963 XZZ= -3.9426 YZZ= -0.0008 YYZ= -5.0909 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5812 YYYY= -454.7179 ZZZZ= -407.1515 XXXY= 0.0060 XXXZ= -19.5299 YYYX= -0.0025 YYYZ= -0.0022 ZZZX= 0.3721 ZZZY= 0.0043 XXYY= -253.5472 XXZZ= -216.4297 YYZZ= -137.9505 XXYZ= -0.0036 YYXZ= -3.5037 ZZXY= -0.0011 N-N= 6.604940851885D+02 E-N=-2.486042151086D+03 KE= 4.958095215219D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170435 29.026838 2 O -19.170429 29.026960 3 O -10.293254 15.889667 4 O -10.241240 15.882510 5 O -10.240712 15.893947 6 O -10.188198 15.891565 7 O -10.188174 15.884921 8 O -10.180507 15.882655 9 O -10.180311 15.889292 10 O -10.166793 15.876189 11 O -10.166281 15.886106 12 O -1.088071 2.283554 13 O -0.999382 2.767632 14 O -0.835085 1.394710 15 O -0.760560 1.677529 16 O -0.734136 1.497490 17 O -0.732313 1.513683 18 O -0.641315 1.900752 19 O -0.612377 1.610841 20 O -0.599429 1.542407 21 O -0.587122 1.401535 22 O -0.527544 1.247132 23 O -0.511452 1.103882 24 O -0.493560 1.049572 25 O -0.470952 1.359548 26 O -0.443155 1.027721 27 O -0.442928 1.608599 28 O -0.434991 1.690116 29 O -0.406474 1.392580 30 O -0.399567 1.219059 31 O -0.388388 1.811932 32 O -0.385878 1.223220 33 O -0.372175 1.422855 34 O -0.355792 1.385016 35 O -0.347156 2.473927 36 O -0.324462 1.482209 37 O -0.317520 1.405720 38 O -0.313654 1.774081 39 O -0.279437 1.502705 40 O -0.202594 1.352094 41 O -0.183880 1.752010 42 V 0.000733 1.510760 43 V 0.017749 1.637687 44 V 0.080534 0.954774 45 V 0.107048 1.041258 46 V 0.113916 1.991210 47 V 0.120985 0.961806 48 V 0.125971 1.514141 49 V 0.132783 1.334316 50 V 0.144512 1.274078 51 V 0.146386 1.254233 52 V 0.164472 1.925084 53 V 0.168395 1.646645 54 V 0.175846 1.299178 55 V 0.191582 1.262866 56 V 0.192289 1.997580 57 V 0.203078 1.233088 58 V 0.228772 1.228832 59 V 0.235372 1.167265 60 V 0.242939 1.427172 61 V 0.252972 1.464736 62 V 0.309585 1.689262 63 V 0.313850 1.508010 64 V 0.327891 1.919309 65 V 0.358490 2.545196 66 V 0.437473 1.981446 67 V 0.471549 1.808783 68 V 0.475910 1.813610 69 V 0.493247 1.677282 70 V 0.513318 2.067492 71 V 0.522677 1.954691 72 V 0.542355 2.476008 73 V 0.544421 1.920829 74 V 0.552829 1.951730 75 V 0.561825 2.277038 76 V 0.574671 2.142355 77 V 0.605497 2.269668 78 V 0.618993 1.980546 79 V 0.636775 1.989849 80 V 0.646224 2.490659 81 V 0.677817 2.473502 82 V 0.688272 2.500655 83 V 0.708619 2.479212 84 V 0.722639 2.481014 85 V 0.745061 2.569264 86 V 0.771358 2.526559 87 V 0.778571 2.228629 88 V 0.801059 2.668567 89 V 0.807655 2.458887 90 V 0.816150 2.575250 91 V 0.834043 2.514411 92 V 0.850859 2.703787 93 V 0.851671 2.261032 94 V 0.856990 2.778661 95 V 0.881760 2.806212 96 V 0.882715 2.626997 97 V 0.888652 2.727552 98 V 0.893907 2.460830 99 V 0.896015 2.577723 100 V 0.914006 2.683328 101 V 0.924716 2.584040 102 V 0.941923 2.582424 103 V 0.952608 2.695548 104 V 1.007917 2.239699 105 V 1.014818 2.432037 106 V 1.026737 2.835751 107 V 1.038015 2.336727 108 V 1.097705 3.176119 109 V 1.098685 2.941541 110 V 1.129617 2.461303 111 V 1.187414 2.701318 112 V 1.188665 3.037316 113 V 1.223292 2.411646 114 V 1.236782 2.496460 115 V 1.281793 2.619773 116 V 1.292358 2.575749 117 V 1.378413 2.658475 118 V 1.379649 2.833273 119 V 1.428275 2.612378 120 V 1.444487 2.590155 121 V 1.451002 2.632991 122 V 1.482583 2.611930 123 V 1.502805 2.854324 124 V 1.518744 2.815048 125 V 1.531066 2.760473 126 V 1.622110 2.793455 127 V 1.647134 2.765061 128 V 1.665563 2.877738 129 V 1.713884 2.911196 130 V 1.736645 2.905667 131 V 1.771977 2.929490 132 V 1.775579 3.074882 133 V 1.795627 3.099265 134 V 1.855935 3.224040 135 V 1.862775 3.107636 136 V 1.899402 3.317370 137 V 1.915612 3.229698 138 V 1.931433 3.860309 139 V 1.969227 3.391419 140 V 1.987810 3.402605 141 V 1.993949 3.617281 142 V 2.005370 3.415478 143 V 2.027550 3.666176 144 V 2.032412 3.533196 145 V 2.057479 3.452214 146 V 2.104198 3.470985 147 V 2.128639 3.540923 148 V 2.158763 3.709506 149 V 2.163804 3.695910 150 V 2.218044 3.479236 151 V 2.240126 3.497996 152 V 2.258262 3.596296 153 V 2.270197 3.522970 154 V 2.304363 3.965351 155 V 2.314278 3.629673 156 V 2.320761 3.612413 157 V 2.385425 3.744549 158 V 2.409827 3.825978 159 V 2.411501 3.714472 160 V 2.445116 3.898516 161 V 2.457693 3.856384 162 V 2.484094 3.901011 163 V 2.525443 3.951439 164 V 2.547637 4.030087 165 V 2.595627 4.300137 166 V 2.629210 4.423026 167 V 2.673309 4.227679 168 V 2.691280 4.250904 169 V 2.698569 4.367726 170 V 2.704146 4.335429 171 V 2.737012 4.261357 172 V 2.756542 4.301625 173 V 2.834013 4.415784 174 V 2.849204 4.641362 175 V 2.859953 4.635447 176 V 2.945393 4.770596 177 V 3.118530 4.888258 178 V 3.142383 4.867316 179 V 4.014552 10.856292 180 V 4.145380 10.684750 181 V 4.149623 10.153388 182 V 4.251750 10.325584 183 V 4.276321 10.302871 184 V 4.373838 10.564953 185 V 4.412380 10.414708 186 V 4.468005 10.422267 187 V 4.512078 10.458705 188 V 4.677916 10.784273 189 V 4.941018 11.865128 Total kinetic energy from orbitals= 4.958095215219D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.524 0.001 175.143 -1.190 0.002 128.425 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 0.001339805 -0.021226497 0.022377423 2 6 0.019814086 0.001085807 -0.007031787 3 6 0.019809159 -0.001093105 -0.007026642 4 6 0.001343597 0.021242373 0.022363080 5 1 0.003592670 0.005362556 -0.009564339 6 1 0.003595703 -0.005364114 -0.009563075 7 6 0.000892199 -0.008980902 0.012540729 8 1 0.004648213 0.001710958 -0.004547308 9 1 -0.008484102 0.000238885 -0.003087827 10 6 0.000891983 0.008985145 0.012538999 11 1 0.004648821 -0.001711164 -0.004545443 12 1 -0.008483827 -0.000240958 -0.003087136 13 1 -0.004469077 0.000259427 0.000203561 14 1 -0.004474812 -0.000260409 0.000207952 15 6 -0.018760736 -0.018683414 0.000427035 16 1 0.000352007 0.000821680 -0.002242385 17 6 -0.018769401 0.018678939 0.000422403 18 1 0.000352710 -0.000822440 -0.002242446 19 8 0.007539575 0.017449479 -0.001531841 20 8 0.007542328 -0.017450156 -0.001526329 21 6 -0.021048120 -0.000003712 -0.021553729 22 1 0.007453179 0.000000261 -0.001846413 23 1 0.000674040 0.000001363 0.008315516 ------------------------------------------------------------------- Cartesian Forces: Max 0.022377423 RMS 0.010077803 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015325757 RMS 0.003645169 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 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35164 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40717 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 -0.55207 -0.55204 0.18644 -0.18644 -0.13882 D63 R2 D13 D11 D34 1 0.13882 0.13839 0.11768 -0.11767 0.11477 RFO step: Lambda0=4.433275869D-03 Lambda=-1.42252760D-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)= 0.03191279 RMS(Int)= 0.00050418 Iteration 2 RMS(Cart)= 0.00052613 RMS(Int)= 0.00021434 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05226 0.00079 0.00000 0.17513 0.17530 4.22756 R2 2.64723 0.00406 0.00000 -0.01756 -0.01702 2.63022 R3 2.02848 0.00229 0.00000 0.00378 0.00378 2.03226 R4 2.66903 -0.00857 0.00000 -0.02611 -0.02631 2.64272 R5 2.84864 0.00305 0.00000 0.00834 0.00847 2.85710 R6 2.05900 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R7 2.62797 0.01533 0.00000 -0.00358 -0.00383 2.62415 R8 4.05265 0.00079 0.00000 0.17508 0.17525 4.22790 R9 2.84863 0.00305 0.00000 0.00834 0.00847 2.85709 R10 2.05900 -0.00042 0.00000 -0.00085 -0.00085 2.05815 R11 2.62796 0.01533 0.00000 -0.00358 -0.00382 2.62414 R12 2.02847 0.00229 0.00000 0.00378 0.00378 2.03226 R13 2.66900 -0.00857 0.00000 -0.02610 -0.02630 2.64270 R14 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08327 R15 2.09494 -0.00749 0.00000 -0.01618 -0.01602 2.07891 R16 2.91200 0.00339 0.00000 0.02077 0.02069 2.93270 R17 4.29174 0.00203 0.00000 0.05764 0.05771 4.34945 R18 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R19 2.09494 -0.00749 0.00000 -0.01618 -0.01602 2.07891 R20 4.29194 0.00202 0.00000 0.05762 0.05768 4.34962 R21 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R22 2.65757 -0.01365 0.00000 -0.00166 -0.00218 2.65539 R23 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R24 2.74458 -0.01321 0.00000 -0.03747 -0.03752 2.70706 R25 2.74459 -0.01321 0.00000 -0.03747 -0.03752 2.70707 R26 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07268 R27 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 A1 1.88087 -0.00063 0.00000 -0.00866 -0.00861 1.87226 A2 1.53299 0.00303 0.00000 0.00496 0.00429 1.53728 A3 1.79124 0.00538 0.00000 0.01993 0.01978 1.81101 A4 2.30117 -0.00511 0.00000 -0.03761 -0.03740 2.26377 A5 1.90597 -0.00242 0.00000 -0.00154 -0.00170 1.90428 A6 1.94094 0.00391 0.00000 0.03389 0.03379 1.97473 A7 1.69718 -0.00309 0.00000 -0.03399 -0.03405 1.66313 A8 1.71076 0.00004 0.00000 0.00506 0.00556 1.71633 A9 1.66908 0.00668 0.00000 0.03128 0.03105 1.70013 A10 2.00368 0.00024 0.00000 0.01005 0.01000 2.01369 A11 2.09764 -0.00051 0.00000 0.00063 0.00113 2.09877 A12 2.10636 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A13 1.69708 -0.00309 0.00000 -0.03397 -0.03403 1.66305 A14 1.71090 0.00004 0.00000 0.00502 0.00552 1.71643 A15 1.66899 0.00668 0.00000 0.03129 0.03106 1.70005 A16 2.00369 0.00024 0.00000 0.01006 0.01000 2.01369 A17 2.09766 -0.00051 0.00000 0.00063 0.00113 2.09879 A18 2.10637 -0.00134 0.00000 -0.01237 -0.01279 2.09358 A19 1.88090 -0.00063 0.00000 -0.00869 -0.00864 1.87226 A20 2.30119 -0.00510 0.00000 -0.03760 -0.03739 2.26380 A21 1.90600 -0.00242 0.00000 -0.00155 -0.00170 1.90429 A22 1.53284 0.00303 0.00000 0.00499 0.00433 1.53717 A23 1.79121 0.00538 0.00000 0.01994 0.01979 1.81100 A24 1.94098 0.00391 0.00000 0.03388 0.03378 1.97476 A25 1.88375 0.00038 0.00000 -0.00510 -0.00513 1.87862 A26 1.91820 -0.00015 0.00000 0.00339 0.00378 1.92198 A27 1.96885 -0.00115 0.00000 -0.00093 -0.00130 1.96755 A28 1.84595 -0.00035 0.00000 -0.00170 -0.00182 1.84412 A29 1.91229 0.00039 0.00000 -0.00331 -0.00303 1.90926 A30 1.93016 0.00093 0.00000 0.00724 0.00705 1.93721 A31 2.14661 -0.00067 0.00000 0.00471 0.00485 2.15146 A32 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96755 A33 1.88375 0.00038 0.00000 -0.00509 -0.00513 1.87863 A34 1.91820 -0.00015 0.00000 0.00339 0.00378 1.92197 A35 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90925 A36 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A37 1.84595 -0.00035 0.00000 -0.00171 -0.00183 1.84412 A38 2.14656 -0.00067 0.00000 0.00472 0.00486 2.15141 A39 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A40 2.05849 -0.00022 0.00000 0.00589 0.00566 2.06414 A41 2.09698 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A42 2.05847 -0.00022 0.00000 0.00589 0.00565 2.06413 A43 2.11455 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A44 2.09699 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A45 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A46 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A47 1.86179 0.00452 0.00000 0.01073 0.01080 1.87259 A48 1.89788 -0.00031 0.00000 0.00782 0.00758 1.90545 A49 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A50 1.89787 -0.00030 0.00000 0.00782 0.00758 1.90545 A51 1.88855 0.00114 0.00000 0.01768 0.01732 1.90586 A52 2.02283 -0.00537 0.00000 -0.05674 -0.05654 1.96629 A53 1.07249 -0.00008 0.00000 -0.00572 -0.00591 1.06658 A54 1.81213 -0.00011 0.00000 -0.00100 -0.00102 1.81111 A55 1.81213 -0.00011 0.00000 -0.00101 -0.00102 1.81110 D1 -1.10290 -0.00276 0.00000 -0.01804 -0.01764 -1.12054 D2 -3.13481 -0.00233 0.00000 -0.02199 -0.02168 3.12669 D3 1.01690 -0.00249 0.00000 -0.01742 -0.01717 0.99973 D4 2.84947 0.00168 0.00000 0.02275 0.02295 2.87242 D5 0.81756 0.00211 0.00000 0.01879 0.01892 0.83648 D6 -1.31392 0.00196 0.00000 0.02336 0.02343 -1.29049 D7 0.90771 -0.00326 0.00000 -0.01406 -0.01397 0.89374 D8 -1.12420 -0.00283 0.00000 -0.01802 -0.01801 -1.14221 D9 3.02751 -0.00299 0.00000 -0.01344 -0.01350 3.01401 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -1.80649 -0.00098 0.00000 0.02193 0.02162 -1.78487 D12 1.93343 0.00478 0.00000 0.01811 0.01786 1.95129 D13 1.80664 0.00098 0.00000 -0.02195 -0.02164 1.78501 D14 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D15 -2.54311 0.00576 0.00000 -0.00383 -0.00377 -2.54688 D16 -1.93344 -0.00478 0.00000 -0.01812 -0.01787 -1.95131 D17 2.54326 -0.00576 0.00000 0.00381 0.00375 2.54701 D18 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D19 -1.95618 -0.00009 0.00000 0.01347 0.01344 -1.94274 D20 0.03617 0.00082 0.00000 0.01265 0.01256 0.04873 D21 2.71080 -0.00651 0.00000 -0.00813 -0.00838 2.70242 D22 -2.99462 0.00267 0.00000 0.01914 0.01886 -2.97577 D23 -0.98942 0.00238 0.00000 0.01610 0.01585 -0.97357 D24 1.17336 0.00265 0.00000 0.02739 0.02696 1.20032 D25 -1.20853 0.00123 0.00000 0.01013 0.01013 -1.19840 D26 0.79668 0.00094 0.00000 0.00710 0.00712 0.80380 D27 2.95945 0.00120 0.00000 0.01839 0.01824 2.97769 D28 1.52829 -0.00320 0.00000 0.00299 0.00295 1.53124 D29 -2.74969 -0.00349 0.00000 -0.00005 -0.00006 -2.74975 D30 -0.58691 -0.00322 0.00000 0.01124 0.01105 -0.57586 D31 -1.16003 0.00334 0.00000 0.01120 0.01150 -1.14853 D32 1.80809 0.00098 0.00000 -0.02036 -0.02022 1.78787 D33 0.61609 0.00369 0.00000 -0.00947 -0.00929 0.60680 D34 -2.69898 0.00133 0.00000 -0.04103 -0.04101 -2.73999 D35 -2.95420 -0.00061 0.00000 -0.01162 -0.01133 -2.96553 D36 0.01392 -0.00297 0.00000 -0.04318 -0.04305 -0.02913 D37 1.10290 0.00276 0.00000 0.01805 0.01765 1.12056 D38 -2.84949 -0.00168 0.00000 -0.02273 -0.02294 -2.87243 D39 -0.90773 0.00326 0.00000 0.01408 0.01399 -0.89374 D40 3.13482 0.00234 0.00000 0.02199 0.02168 -3.12668 D41 -0.81757 -0.00211 0.00000 -0.01878 -0.01890 -0.83648 D42 1.12418 0.00284 0.00000 0.01803 0.01802 1.14221 D43 -1.01688 0.00249 0.00000 0.01742 0.01717 -0.99971 D44 1.31391 -0.00195 0.00000 -0.02335 -0.02342 1.29050 D45 -3.02751 0.00299 0.00000 0.01346 0.01351 -3.01400 D46 -1.17328 -0.00265 0.00000 -0.02742 -0.02699 -1.20027 D47 2.99470 -0.00267 0.00000 -0.01916 -0.01888 2.97582 D48 0.98949 -0.00238 0.00000 -0.01612 -0.01587 0.97362 D49 -2.95949 -0.00120 0.00000 -0.01838 -0.01823 -2.97772 D50 1.20850 -0.00123 0.00000 -0.01013 -0.01013 1.19837 D51 -0.79671 -0.00094 0.00000 -0.00709 -0.00711 -0.80382 D52 0.58682 0.00322 0.00000 -0.01123 -0.01105 0.57577 D53 -1.52838 0.00320 0.00000 -0.00298 -0.00295 -1.53133 D54 2.74960 0.00349 0.00000 0.00006 0.00007 2.74967 D55 -1.80821 -0.00098 0.00000 0.02038 0.02024 -1.78797 D56 1.15992 -0.00333 0.00000 -0.01117 -0.01147 1.14845 D57 2.69903 -0.00134 0.00000 0.04102 0.04100 2.74003 D58 -0.61603 -0.00369 0.00000 0.00947 0.00929 -0.60674 D59 -0.01393 0.00297 0.00000 0.04316 0.04303 0.02911 D60 2.95420 0.00061 0.00000 0.01162 0.01132 2.96553 D61 -0.03615 -0.00082 0.00000 -0.01264 -0.01255 -0.04871 D62 1.95623 0.00008 0.00000 -0.01349 -0.01346 1.94277 D63 -2.71091 0.00651 0.00000 0.00814 0.00839 -2.70252 D64 1.72172 -0.00041 0.00000 0.02540 0.02542 1.74714 D65 -2.53233 -0.00023 0.00000 0.02017 0.02026 -2.51207 D66 -0.46341 0.00052 0.00000 0.01904 0.01930 -0.44411 D67 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D68 2.09896 -0.00001 0.00000 -0.00937 -0.00942 2.08954 D69 -2.15612 0.00034 0.00000 -0.00920 -0.00935 -2.16547 D70 -2.09886 0.00001 0.00000 0.00937 0.00942 -2.08944 D71 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D72 2.02816 0.00035 0.00000 0.00017 0.00007 2.02823 D73 2.15621 -0.00034 0.00000 0.00920 0.00935 2.16556 D74 -2.02806 -0.00035 0.00000 -0.00017 -0.00007 -2.02813 D75 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D76 0.50835 -0.00079 0.00000 -0.02370 -0.02383 0.48452 D77 -1.20925 -0.00071 0.00000 -0.02209 -0.02219 -1.23144 D78 -1.72185 0.00041 0.00000 -0.02538 -0.02540 -1.74725 D79 0.46328 -0.00052 0.00000 -0.01903 -0.01929 0.44399 D80 2.53221 0.00023 0.00000 -0.02016 -0.02025 2.51195 D81 -0.50829 0.00079 0.00000 0.02369 0.02383 -0.48446 D82 1.20932 0.00071 0.00000 0.02209 0.02219 1.23151 D83 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D84 -2.96996 0.00234 0.00000 0.03189 0.03215 -2.93780 D85 2.96992 -0.00234 0.00000 -0.03188 -0.03214 2.93778 D86 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D87 -0.05721 -0.00152 0.00000 -0.02046 -0.02050 -0.07771 D88 1.98681 0.00038 0.00000 -0.00157 -0.00166 1.98515 D89 -2.08565 -0.00575 0.00000 -0.05532 -0.05564 -2.14128 D90 0.05720 0.00152 0.00000 0.02046 0.02050 0.07770 D91 -1.98682 -0.00038 0.00000 0.00157 0.00166 -1.98516 D92 2.08564 0.00575 0.00000 0.05532 0.05563 2.14128 D93 -0.45638 -0.00257 0.00000 -0.01372 -0.01387 -0.47025 D94 -1.56453 -0.00246 0.00000 -0.00746 -0.00741 -1.57194 D95 1.56449 0.00246 0.00000 0.00747 0.00742 1.57191 D96 0.45634 0.00258 0.00000 0.01373 0.01388 0.47021 D97 -2.58754 -0.00006 0.00000 -0.00312 -0.00322 -2.59077 D98 2.58749 0.00006 0.00000 0.00314 0.00324 2.59072 Item Value Threshold Converged? Maximum Force 0.015326 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121764 0.001800 NO RMS Displacement 0.031915 0.001200 NO Predicted change in Energy=-4.920799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669937 -0.696058 -0.983829 2 6 0 -1.154577 -1.360211 0.127384 3 6 0 -1.154837 1.360195 0.127047 4 6 0 0.669882 0.695793 -0.984042 5 1 0 0.399680 -1.383202 -1.765710 6 1 0 0.399469 1.382697 -1.766076 7 6 0 -0.729442 -0.775759 1.455374 8 1 0 -1.432332 -1.141752 2.221747 9 1 0 0.256274 -1.169788 1.744086 10 6 0 -0.729557 0.776156 1.455167 11 1 0 -1.432464 1.142245 2.221480 12 1 0 0.256114 1.170411 1.743727 13 1 0 -1.018894 2.435998 0.025257 14 1 0 -1.018447 -2.436018 0.025877 15 6 0 -2.092134 0.702390 -0.658492 16 1 0 -2.676403 1.246079 -1.396829 17 6 0 -2.092015 -0.702783 -0.658311 18 1 0 -2.676193 -1.246764 -1.396504 19 8 0 1.727262 -1.153660 -0.191129 20 8 0 1.727144 1.153741 -0.191476 21 6 0 2.364552 0.000155 0.369821 22 1 0 2.217341 0.000310 1.456715 23 1 0 3.425783 0.000170 0.086525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.237128 0.000000 3 C 2.965135 2.720407 0.000000 4 C 1.391852 2.964974 2.237308 0.000000 5 H 1.075427 2.449500 3.677674 2.237462 0.000000 6 H 2.237474 3.677471 2.449548 1.075424 2.765900 7 C 2.813241 1.511913 2.551022 3.174007 3.466884 8 H 3.859261 2.123966 3.274830 4.251230 4.394813 9 H 2.799475 2.154179 3.317659 3.330788 3.519202 10 C 3.174067 2.551023 1.511909 2.813295 4.038819 11 H 4.251289 3.274867 2.123966 3.859346 5.062838 12 H 3.330844 3.317630 2.154172 2.799498 4.342546 13 H 3.698673 3.800006 1.089125 2.626588 4.450417 14 H 2.626329 1.089126 3.800010 3.698464 2.515808 15 C 3.112962 2.398111 1.388634 2.781143 3.432894 16 H 3.891074 3.381114 2.156475 3.416260 4.063432 17 C 2.781076 1.388640 2.398118 3.112907 2.810311 18 H 3.416162 2.156484 3.381119 3.890999 3.100955 19 O 1.398467 2.906735 3.837603 2.273157 2.072311 20 O 2.273163 3.837440 2.906870 1.398456 3.267485 21 C 2.277895 3.780693 3.780840 2.277886 3.214794 22 H 2.972482 3.871430 3.871549 2.972477 3.949940 23 H 3.037282 4.778284 4.778429 3.037267 3.808122 6 7 8 9 10 6 H 0.000000 7 C 4.038702 0.000000 8 H 5.062714 1.102422 0.000000 9 H 4.342456 1.100113 1.755088 0.000000 10 C 3.466843 1.551915 2.181721 2.200462 0.000000 11 H 4.394815 2.181719 2.283997 2.902626 1.102422 12 H 3.519138 2.200465 2.902662 2.340199 1.100114 13 H 2.515963 3.527662 4.218506 4.193104 2.209849 14 H 4.450187 2.209852 2.582300 2.486061 3.527661 15 C 2.810275 2.917239 3.483099 3.846096 2.515873 16 H 3.100967 4.001693 4.510382 4.929742 3.484956 17 C 3.432763 2.515869 2.987075 3.391765 2.917250 18 H 4.063293 3.484953 3.827527 4.297511 4.001703 19 O 3.267507 2.981472 3.975569 2.430869 3.531352 20 O 2.072319 3.531275 4.590776 3.362833 2.981507 21 C 3.214815 3.369461 4.376061 2.775285 3.369520 22 H 3.949941 3.047264 3.899961 2.301629 3.047318 23 H 3.808161 4.443164 5.428115 3.763256 4.443218 11 12 13 14 15 11 H 0.000000 12 H 1.755089 0.000000 13 H 2.582292 2.486061 0.000000 14 H 4.218537 4.193071 4.872016 0.000000 15 C 2.987119 3.391751 2.150524 3.386852 0.000000 16 H 3.827575 4.297497 2.487081 4.281442 1.087249 17 C 3.483150 3.846083 3.386857 2.150527 1.405172 18 H 4.510437 4.929728 4.281446 2.487090 2.164483 19 O 4.590832 3.362923 4.524803 3.038166 4.272135 20 O 3.975627 2.430888 3.038401 4.524587 3.874107 21 C 4.376110 2.775361 4.183272 4.183052 4.627377 22 H 3.899995 2.301722 4.295913 4.295733 4.851659 23 H 5.428161 3.763321 5.068744 5.068518 5.612091 16 17 18 19 20 16 H 0.000000 17 C 2.164481 0.000000 18 H 2.492843 1.087248 0.000000 19 O 5.157977 3.874072 4.566401 0.000000 20 O 4.566468 4.272072 5.157897 2.307402 0.000000 21 C 5.484944 4.627329 5.484873 1.432513 1.432517 22 H 5.800292 4.851622 5.800236 2.070559 2.070563 23 H 6.402288 5.612042 6.402213 2.072049 2.072048 21 22 23 21 C 0.000000 22 H 1.096818 0.000000 23 H 1.098393 1.826951 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698386 0.696044 -0.993895 2 6 0 1.141950 1.360202 0.090908 3 6 0 1.142170 -1.360204 0.090641 4 6 0 -0.698354 -0.695808 -0.994070 5 1 0 -0.439410 1.383163 -1.779606 6 1 0 -0.439240 -1.382737 -1.779899 7 6 0 0.735978 0.775792 1.424899 8 1 0 1.449837 1.141796 2.181060 9 1 0 -0.245473 1.169842 1.727767 10 6 0 0.736069 -0.776123 1.424733 11 1 0 1.449935 -1.142201 2.180853 12 1 0 -0.245349 -1.170357 1.727470 13 1 0 1.004761 -2.436008 -0.009150 14 1 0 1.004387 2.436008 -0.008658 15 6 0 2.068064 -0.702433 -0.708334 16 1 0 2.641632 -1.246150 -1.454993 17 6 0 2.067967 0.702740 -0.708189 18 1 0 2.641460 1.246693 -1.454734 19 8 0 -1.744180 1.153682 -0.186062 20 8 0 -1.744097 -1.153720 -0.186347 21 6 0 -2.373340 -0.000109 0.384041 22 1 0 -2.210491 -0.000237 1.468701 23 1 0 -3.438541 -0.000118 0.116058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063305 1.0592334 0.9899834 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 656.3024894605 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\exo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000014 -0.006236 0.000006 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=164758057. 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) = -500.486812318 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -0.000817851 -0.009555851 0.009125287 2 6 0.008649656 0.000582569 -0.003672842 3 6 0.008647502 -0.000586737 -0.003670592 4 6 -0.000817691 0.009563141 0.009119456 5 1 0.001634521 0.002790582 -0.004254990 6 1 0.001636833 -0.002791092 -0.004254461 7 6 -0.000206178 -0.002876262 0.004857915 8 1 0.001507365 0.000582080 -0.001408905 9 1 -0.003325744 -0.000540858 -0.001798618 10 6 -0.000206323 0.002878124 0.004857268 11 1 0.001507660 -0.000582035 -0.001408216 12 1 -0.003325412 0.000539391 -0.001798425 13 1 -0.002390247 0.000227147 0.000483010 14 1 -0.002393095 -0.000227715 0.000485515 15 6 -0.008259585 -0.006050730 0.001195002 16 1 0.000581391 0.000240202 -0.001145959 17 6 -0.008262759 0.006049302 0.001193629 18 1 0.000581755 -0.000240468 -0.001146090 19 8 0.004063902 0.005747652 -0.001401106 20 8 0.004064723 -0.005748351 -0.001399036 21 6 -0.007252696 -0.000001321 -0.007836825 22 1 0.003957595 0.000000720 0.000137336 23 1 0.000424678 0.000000510 0.003741646 ------------------------------------------------------------------- Cartesian Forces: Max 0.009563141 RMS 0.004103750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005757370 RMS 0.001409370 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 --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18900 0.23091 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30385 Eigenvalues --- 0.31002 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38925 Eigenvalues --- 0.40714 0.40995 0.43290 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 -0.55579 -0.55576 0.18265 -0.18265 -0.14312 D63 R2 D13 D11 D34 1 0.14311 0.13455 0.11440 -0.11440 0.11014 RFO step: Lambda0=7.671315771D-04 Lambda=-3.69164413D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753400 RMS(Int)= 0.00035374 Iteration 2 RMS(Cart)= 0.00034758 RMS(Int)= 0.00016673 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22756 0.00084 0.00000 0.12845 0.12859 4.35615 R2 2.63022 0.00241 0.00000 -0.00818 -0.00776 2.62246 R3 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R4 2.64272 -0.00220 0.00000 -0.01146 -0.01146 2.63126 R5 2.85710 0.00125 0.00000 0.00509 0.00513 2.86223 R6 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R7 2.62415 0.00576 0.00000 -0.00475 -0.00488 2.61927 R8 4.22790 0.00084 0.00000 0.12831 0.12844 4.35634 R9 2.85709 0.00125 0.00000 0.00509 0.00514 2.86223 R10 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R11 2.62414 0.00576 0.00000 -0.00474 -0.00487 2.61927 R12 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R13 2.64270 -0.00220 0.00000 -0.01145 -0.01145 2.63125 R14 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R15 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R16 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R17 4.34945 0.00153 0.00000 0.07391 0.07391 4.42336 R18 2.08328 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R19 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R20 4.34962 0.00153 0.00000 0.07383 0.07383 4.42345 R21 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R22 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R23 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R24 2.70706 -0.00402 0.00000 -0.01496 -0.01507 2.69199 R25 2.70707 -0.00402 0.00000 -0.01496 -0.01507 2.69199 R26 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 R27 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 A1 1.87226 -0.00033 0.00000 -0.00652 -0.00650 1.86576 A2 1.53728 0.00144 0.00000 0.00830 0.00780 1.54508 A3 1.81101 0.00234 0.00000 0.03136 0.03129 1.84230 A4 2.26377 -0.00235 0.00000 -0.03653 -0.03635 2.22742 A5 1.90428 -0.00096 0.00000 -0.00063 -0.00087 1.90341 A6 1.97473 0.00161 0.00000 0.02149 0.02100 1.99573 A7 1.66313 -0.00130 0.00000 -0.02537 -0.02533 1.63780 A8 1.71633 0.00019 0.00000 0.01640 0.01663 1.73296 A9 1.70013 0.00292 0.00000 0.02258 0.02246 1.72258 A10 2.01369 0.00020 0.00000 0.00482 0.00492 2.01861 A11 2.09877 -0.00030 0.00000 0.00094 0.00118 2.09995 A12 2.09357 -0.00069 0.00000 -0.01169 -0.01211 2.08146 A13 1.66305 -0.00130 0.00000 -0.02534 -0.02530 1.63775 A14 1.71643 0.00018 0.00000 0.01636 0.01658 1.73301 A15 1.70005 0.00292 0.00000 0.02262 0.02249 1.72254 A16 2.01369 0.00020 0.00000 0.00482 0.00492 2.01861 A17 2.09879 -0.00030 0.00000 0.00094 0.00117 2.09996 A18 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A19 1.87226 -0.00033 0.00000 -0.00653 -0.00652 1.86575 A20 2.26380 -0.00235 0.00000 -0.03654 -0.03636 2.22744 A21 1.90429 -0.00096 0.00000 -0.00064 -0.00088 1.90342 A22 1.53717 0.00144 0.00000 0.00836 0.00786 1.54503 A23 1.81100 0.00234 0.00000 0.03138 0.03131 1.84230 A24 1.97476 0.00161 0.00000 0.02147 0.02098 1.99574 A25 1.87862 0.00009 0.00000 -0.00033 -0.00037 1.87826 A26 1.92198 -0.00001 0.00000 -0.00741 -0.00716 1.91482 A27 1.96755 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A28 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A29 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90709 A30 1.93721 0.00030 0.00000 0.01025 0.01011 1.94733 A31 2.15146 0.00000 0.00000 0.00510 0.00493 2.15639 A32 1.96755 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A33 1.87863 0.00009 0.00000 -0.00033 -0.00036 1.87826 A34 1.92197 -0.00001 0.00000 -0.00741 -0.00716 1.91481 A35 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A36 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A37 1.84412 -0.00013 0.00000 -0.00039 -0.00046 1.84367 A38 2.15141 0.00000 0.00000 0.00513 0.00495 2.15637 A39 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A40 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06748 A41 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A42 2.06413 -0.00015 0.00000 0.00347 0.00334 2.06747 A43 2.10598 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A44 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A45 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86684 A46 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86683 A47 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A48 1.90545 -0.00011 0.00000 0.01089 0.01094 1.91640 A49 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A50 1.90545 -0.00011 0.00000 0.01090 0.01094 1.91640 A51 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A52 1.96629 -0.00221 0.00000 -0.04333 -0.04329 1.92299 A53 1.06658 -0.00019 0.00000 -0.00783 -0.00791 1.05867 A54 1.81111 -0.00015 0.00000 -0.00277 -0.00276 1.80835 A55 1.81110 -0.00015 0.00000 -0.00277 -0.00277 1.80834 D1 -1.12054 -0.00101 0.00000 -0.01167 -0.01143 -1.13198 D2 3.12669 -0.00097 0.00000 -0.01418 -0.01385 3.11285 D3 0.99973 -0.00104 0.00000 -0.01176 -0.01162 0.98811 D4 2.87242 0.00103 0.00000 0.02578 0.02592 2.89834 D5 0.83648 0.00107 0.00000 0.02327 0.02350 0.85998 D6 -1.29049 0.00100 0.00000 0.02569 0.02574 -1.26475 D7 0.89374 -0.00115 0.00000 -0.00066 -0.00065 0.89309 D8 -1.14221 -0.00111 0.00000 -0.00317 -0.00306 -1.14527 D9 3.01401 -0.00118 0.00000 -0.00075 -0.00083 3.01318 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -1.78487 -0.00053 0.00000 0.01258 0.01254 -1.77233 D12 1.95129 0.00209 0.00000 0.03283 0.03265 1.98394 D13 1.78501 0.00053 0.00000 -0.01266 -0.01262 1.77239 D14 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00006 D15 -2.54688 0.00262 0.00000 0.02017 0.02003 -2.52685 D16 -1.95131 -0.00209 0.00000 -0.03282 -0.03264 -1.98396 D17 2.54701 -0.00262 0.00000 -0.02024 -0.02010 2.52691 D18 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D19 -1.94274 0.00021 0.00000 0.01920 0.01912 -1.92362 D20 0.04873 0.00057 0.00000 0.02684 0.02686 0.07559 D21 2.70242 -0.00289 0.00000 -0.00995 -0.01047 2.69195 D22 -2.97577 0.00111 0.00000 0.01640 0.01625 -2.95951 D23 -0.97357 0.00100 0.00000 0.01191 0.01183 -0.96174 D24 1.20032 0.00110 0.00000 0.01960 0.01938 1.21970 D25 -1.19840 0.00070 0.00000 0.02298 0.02304 -1.17536 D26 0.80380 0.00059 0.00000 0.01849 0.01862 0.82242 D27 2.97769 0.00069 0.00000 0.02618 0.02617 3.00386 D28 1.53124 -0.00147 0.00000 0.00520 0.00515 1.53639 D29 -2.74975 -0.00157 0.00000 0.00071 0.00073 -2.74902 D30 -0.57586 -0.00147 0.00000 0.00840 0.00828 -0.56757 D31 -1.14853 0.00144 0.00000 0.00817 0.00828 -1.14024 D32 1.78787 0.00026 0.00000 -0.02881 -0.02880 1.75907 D33 0.60680 0.00163 0.00000 -0.00766 -0.00754 0.59926 D34 -2.73999 0.00045 0.00000 -0.04464 -0.04462 -2.78461 D35 -2.96553 -0.00042 0.00000 -0.02221 -0.02192 -2.98745 D36 -0.02913 -0.00160 0.00000 -0.05919 -0.05901 -0.08814 D37 1.12056 0.00101 0.00000 0.01168 0.01144 1.13199 D38 -2.87243 -0.00103 0.00000 -0.02576 -0.02590 -2.89833 D39 -0.89374 0.00115 0.00000 0.00068 0.00066 -0.89308 D40 -3.12668 0.00097 0.00000 0.01418 0.01385 -3.11283 D41 -0.83648 -0.00107 0.00000 -0.02325 -0.02349 -0.85997 D42 1.14221 0.00111 0.00000 0.00319 0.00308 1.14529 D43 -0.99971 0.00104 0.00000 0.01176 0.01162 -0.98809 D44 1.29050 -0.00100 0.00000 -0.02568 -0.02573 1.26477 D45 -3.01400 0.00118 0.00000 0.00076 0.00084 -3.01316 D46 -1.20027 -0.00110 0.00000 -0.01964 -0.01942 -1.21969 D47 2.97582 -0.00111 0.00000 -0.01644 -0.01629 2.95952 D48 0.97362 -0.00100 0.00000 -0.01195 -0.01187 0.96176 D49 -2.97772 -0.00069 0.00000 -0.02618 -0.02617 -3.00389 D50 1.19837 -0.00070 0.00000 -0.02298 -0.02304 1.17533 D51 -0.80382 -0.00059 0.00000 -0.01849 -0.01862 -0.82244 D52 0.57577 0.00147 0.00000 -0.00838 -0.00826 0.56751 D53 -1.53133 0.00147 0.00000 -0.00518 -0.00513 -1.53646 D54 2.74967 0.00157 0.00000 -0.00069 -0.00071 2.74896 D55 -1.78797 -0.00026 0.00000 0.02885 0.02883 -1.75914 D56 1.14845 -0.00144 0.00000 -0.00813 -0.00825 1.14020 D57 2.74003 -0.00045 0.00000 0.04461 0.04459 2.78462 D58 -0.60674 -0.00163 0.00000 0.00763 0.00751 -0.59922 D59 0.02911 0.00160 0.00000 0.05919 0.05900 0.08811 D60 2.96553 0.00042 0.00000 0.02221 0.02192 2.98745 D61 -0.04871 -0.00057 0.00000 -0.02685 -0.02687 -0.07557 D62 1.94277 -0.00021 0.00000 -0.01922 -0.01914 1.92362 D63 -2.70252 0.00289 0.00000 0.01001 0.01052 -2.69199 D64 1.74714 0.00017 0.00000 0.02736 0.02739 1.77453 D65 -2.51207 0.00020 0.00000 0.02312 0.02323 -2.48884 D66 -0.44411 0.00046 0.00000 0.02552 0.02574 -0.41837 D67 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D68 2.08954 -0.00004 0.00000 -0.00209 -0.00214 2.08740 D69 -2.16547 0.00007 0.00000 0.00199 0.00190 -2.16357 D70 -2.08944 0.00004 0.00000 0.00207 0.00212 -2.08732 D71 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D72 2.02823 0.00011 0.00000 0.00407 0.00403 2.03226 D73 2.16556 -0.00007 0.00000 -0.00201 -0.00192 2.16365 D74 -2.02813 -0.00011 0.00000 -0.00409 -0.00405 -2.03217 D75 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D76 0.48452 -0.00060 0.00000 -0.03151 -0.03149 0.45303 D77 -1.23144 -0.00048 0.00000 -0.02844 -0.02844 -1.25988 D78 -1.74725 -0.00017 0.00000 -0.02732 -0.02735 -1.77460 D79 0.44399 -0.00046 0.00000 -0.02548 -0.02571 0.41828 D80 2.51195 -0.00020 0.00000 -0.02309 -0.02320 2.48875 D81 -0.48446 0.00060 0.00000 0.03149 0.03148 -0.45299 D82 1.23151 0.00048 0.00000 0.02843 0.02843 1.25995 D83 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D84 -2.93780 0.00118 0.00000 0.03712 0.03728 -2.90052 D85 2.93778 -0.00118 0.00000 -0.03710 -0.03726 2.90052 D86 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D87 -0.07771 -0.00102 0.00000 -0.04306 -0.04322 -0.12094 D88 1.98515 -0.00028 0.00000 -0.02239 -0.02241 1.96274 D89 -2.14128 -0.00278 0.00000 -0.06252 -0.06258 -2.20386 D90 0.07770 0.00102 0.00000 0.04306 0.04323 0.12093 D91 -1.98516 0.00028 0.00000 0.02239 0.02242 -1.96275 D92 2.14128 0.00278 0.00000 0.06252 0.06258 2.20386 D93 -0.47025 -0.00106 0.00000 -0.01263 -0.01267 -0.48292 D94 -1.57194 -0.00082 0.00000 -0.00365 -0.00363 -1.57557 D95 1.57191 0.00082 0.00000 0.00367 0.00364 1.57555 D96 0.47021 0.00106 0.00000 0.01265 0.01269 0.48290 D97 -2.59077 -0.00012 0.00000 -0.00448 -0.00451 -2.59528 D98 2.59072 0.00012 0.00000 0.00450 0.00453 2.59526 Item Value Threshold Converged? Maximum Force 0.005757 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117933 0.001800 NO RMS Displacement 0.027492 0.001200 NO Predicted change in Energy=-1.625351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711898 -0.693982 -0.983258 2 6 0 -1.189443 -1.364024 0.134674 3 6 0 -1.189663 1.363974 0.134313 4 6 0 0.711837 0.693764 -0.983462 5 1 0 0.435605 -1.351546 -1.790182 6 1 0 0.435441 1.351081 -1.790552 7 6 0 -0.740675 -0.778939 1.457695 8 1 0 -1.430233 -1.141491 2.232642 9 1 0 0.242457 -1.181700 1.725380 10 6 0 -0.740775 0.779316 1.457480 11 1 0 -1.430347 1.141993 2.232356 12 1 0 0.242315 1.182280 1.725014 13 1 0 -1.081241 2.442977 0.034528 14 1 0 -1.080855 -2.443037 0.035186 15 6 0 -2.131194 0.703323 -0.639130 16 1 0 -2.696751 1.243917 -1.395577 17 6 0 -2.131088 -0.703732 -0.638940 18 1 0 -2.696557 -1.244616 -1.395245 19 8 0 1.778320 -1.148461 -0.211912 20 8 0 1.778206 1.148573 -0.212244 21 6 0 2.395722 0.000168 0.361478 22 1 0 2.243792 0.000318 1.448695 23 1 0 3.469373 0.000190 0.128871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.305173 0.000000 3 C 3.016634 2.727998 0.000000 4 C 1.387746 3.016551 2.305278 0.000000 5 H 1.076966 2.519128 3.703948 2.215942 0.000000 6 H 2.215950 3.703854 2.519173 1.076965 2.702627 7 C 2.841731 1.514629 2.558321 3.199670 3.501460 8 H 3.889858 2.123434 3.276921 4.277844 4.439436 9 H 2.791946 2.148005 3.326097 3.327988 3.524958 10 C 3.199697 2.558324 1.514627 2.841759 4.058541 11 H 4.277872 3.276953 2.123437 3.889903 5.087271 12 H 3.328003 3.326075 2.148000 2.791942 4.337539 13 H 3.753897 3.809854 1.089018 2.703918 4.475354 14 H 2.703772 1.089018 3.809856 3.753786 2.612082 15 C 3.186543 2.399914 1.386057 2.863822 3.483657 16 H 3.942631 3.378609 2.150881 3.477208 4.087028 17 C 2.863777 1.386059 2.399919 3.186521 2.886683 18 H 3.477139 2.150884 3.378612 3.942592 3.158774 19 O 1.392402 2.995698 3.903989 2.264171 2.082082 20 O 2.264174 3.903899 2.995788 1.392398 3.247008 21 C 2.263940 3.842637 3.842728 2.263936 3.209179 22 H 2.956881 3.921119 3.921195 2.956881 3.948088 23 H 3.053256 4.854449 4.854540 3.053250 3.835844 6 7 8 9 10 6 H 0.000000 7 C 4.058489 0.000000 8 H 5.087213 1.098853 0.000000 9 H 4.337510 1.095637 1.748378 0.000000 10 C 3.501443 1.558255 2.183055 2.210000 0.000000 11 H 4.439444 2.183055 2.283484 2.907722 1.098853 12 H 3.524910 2.210002 2.907751 2.363980 1.095637 13 H 2.612178 3.538662 4.219231 4.213008 2.215508 14 H 4.475243 2.215508 2.577771 2.489755 3.538663 15 C 2.886689 2.920157 3.484503 3.844273 2.516906 16 H 3.158815 4.007410 4.523075 4.925741 3.490219 17 C 3.483610 2.516900 2.988113 3.384107 2.920168 18 H 4.086969 3.490214 3.843927 4.287198 4.007421 19 O 3.247020 3.044580 4.033696 2.472464 3.584554 20 O 2.082086 3.584516 4.638528 3.397511 3.044600 21 C 3.209190 3.412577 4.409372 2.809553 3.412609 22 H 3.948090 3.084536 3.926418 2.340739 3.084567 23 H 3.835861 4.483003 5.453019 3.789286 4.483032 11 12 13 14 15 11 H 0.000000 12 H 1.748376 0.000000 13 H 2.577766 2.489759 0.000000 14 H 4.219258 4.212983 4.886014 0.000000 15 C 2.988152 3.384099 2.140704 3.384892 0.000000 16 H 3.843964 4.287190 2.468364 4.272216 1.088259 17 C 3.484549 3.844265 3.384896 2.140705 1.407055 18 H 4.523127 4.925730 4.272217 2.468368 2.164673 19 O 4.638553 3.397550 4.597417 3.148312 4.346944 20 O 4.033723 2.472461 3.148462 4.597294 3.957763 21 C 4.409393 2.809586 4.261863 4.261725 4.689201 22 H 3.926429 2.340789 4.361455 4.361337 4.898340 23 H 5.453037 3.789315 5.165674 5.165530 5.696540 16 17 18 19 20 16 H 0.000000 17 C 2.164673 0.000000 18 H 2.488532 1.088259 0.000000 19 O 5.210642 3.957728 4.629692 0.000000 20 O 4.629752 4.346917 5.210599 2.297034 0.000000 21 C 5.528782 4.689171 5.528731 1.424538 1.424541 22 H 5.834842 4.898314 5.834801 2.072190 2.072192 23 H 6.472393 5.696508 6.472338 2.072484 2.072484 21 22 23 21 C 0.000000 22 H 1.097781 0.000000 23 H 1.098559 1.801106 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747782 0.693935 -0.982755 2 6 0 1.183475 1.363998 0.082649 3 6 0 1.183599 -1.363999 0.082496 4 6 0 -0.747770 -0.693812 -0.982852 5 1 0 -0.493665 1.351427 -1.796993 6 1 0 -0.493596 -1.351200 -1.797155 7 6 0 0.771079 0.779031 1.417506 8 1 0 1.481607 1.141620 2.173255 9 1 0 -0.204343 1.181846 1.711976 10 6 0 0.771124 -0.779224 1.417410 11 1 0 1.481641 -1.141864 2.173145 12 1 0 -0.204286 -1.182134 1.711792 13 1 0 1.072451 -2.443006 -0.014199 14 1 0 1.072238 2.443008 -0.013913 15 6 0 2.103622 -0.703440 -0.716488 16 1 0 2.648239 -1.244111 -1.488092 17 6 0 2.103566 0.703615 -0.716405 18 1 0 2.648133 1.244421 -1.487950 19 8 0 -1.792672 1.148509 -0.182536 20 8 0 -1.792639 -1.148525 -0.182692 21 6 0 -2.394179 -0.000055 0.407632 22 1 0 -2.212540 -0.000125 1.490282 23 1 0 -3.473796 -0.000058 0.204508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097662 1.0247981 0.9593828 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 652.1174011162 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\exo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000026 -0.005305 0.000008 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=164758057. 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) = -500.488546611 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 -0.000533685 -0.001378794 0.001108672 2 6 0.000990779 -0.000059676 -0.000512833 3 6 0.000989857 0.000057863 -0.000512710 4 6 -0.000533411 0.001380940 0.001107535 5 1 0.000290093 0.000356931 -0.000552670 6 1 0.000290764 -0.000357076 -0.000552389 7 6 -0.000470460 0.000036240 0.000448189 8 1 0.000004985 0.000012628 0.000041809 9 1 -0.000232918 -0.000223551 -0.000409594 10 6 -0.000470654 -0.000035998 0.000447782 11 1 0.000004864 -0.000012575 0.000041825 12 1 -0.000232535 0.000223058 -0.000409541 13 1 -0.000296521 0.000081855 0.000328660 14 1 -0.000297529 -0.000082045 0.000329625 15 6 -0.001319961 -0.000251387 -0.000001383 16 1 -0.000001709 -0.000008967 -0.000053545 17 6 -0.001320857 0.000251507 -0.000002298 18 1 -0.000001833 0.000008959 -0.000053438 19 8 0.001352283 0.000041312 -0.000356787 20 8 0.001352024 -0.000041600 -0.000356559 21 6 0.000131914 -0.000000029 -0.000641152 22 1 0.000254914 0.000000375 0.000345179 23 1 0.000049594 0.000000031 0.000215625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380940 RMS 0.000543176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012961 RMS 0.000248995 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 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06221 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23044 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28250 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40706 0.40978 0.43201 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D21 1 -0.55809 -0.55807 -0.17998 0.17998 -0.14543 D63 R2 D11 D13 D58 1 0.14543 0.13255 -0.11202 0.11201 -0.10535 RFO step: Lambda0=3.113910441D-06 Lambda=-2.24013468D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857080 RMS(Int)= 0.00007653 Iteration 2 RMS(Cart)= 0.00006849 RMS(Int)= 0.00004345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35615 0.00064 0.00000 0.02356 0.02358 4.37973 R2 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R3 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R4 2.63126 0.00053 0.00000 0.00102 0.00109 2.63235 R5 2.86223 0.00009 0.00000 0.00073 0.00070 2.86294 R6 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R8 4.35634 0.00064 0.00000 0.02329 0.02332 4.37966 R9 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R10 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R11 2.61927 0.00101 0.00000 0.00047 0.00047 2.61973 R12 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R13 2.63125 0.00053 0.00000 0.00104 0.00111 2.63236 R14 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R15 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R16 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R17 4.42336 0.00052 0.00000 -0.00001 -0.00002 4.42333 R18 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R19 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R20 4.42345 0.00052 0.00000 -0.00008 -0.00010 4.42335 R21 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R22 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R23 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R24 2.69199 -0.00013 0.00000 0.00080 0.00076 2.69275 R25 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R26 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R27 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 A1 1.86576 -0.00010 0.00000 -0.00146 -0.00147 1.86429 A2 1.54508 0.00016 0.00000 -0.00006 -0.00010 1.54498 A3 1.84230 0.00054 0.00000 0.01948 0.01951 1.86182 A4 2.22742 -0.00024 0.00000 -0.00793 -0.00793 2.21949 A5 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90250 A6 1.99573 0.00010 0.00000 -0.00078 -0.00084 1.99489 A7 1.63780 -0.00025 0.00000 -0.00364 -0.00366 1.63414 A8 1.73296 0.00002 0.00000 0.00633 0.00632 1.73928 A9 1.72258 0.00058 0.00000 0.00436 0.00437 1.72696 A10 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01680 A11 2.09995 -0.00011 0.00000 -0.00060 -0.00060 2.09935 A12 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A13 1.63775 -0.00025 0.00000 -0.00358 -0.00360 1.63415 A14 1.73301 0.00002 0.00000 0.00629 0.00629 1.73930 A15 1.72254 0.00058 0.00000 0.00441 0.00443 1.72697 A16 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A17 2.09996 -0.00011 0.00000 -0.00062 -0.00062 2.09934 A18 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08076 A19 1.86575 -0.00010 0.00000 -0.00143 -0.00143 1.86431 A20 2.22744 -0.00024 0.00000 -0.00797 -0.00797 2.21947 A21 1.90342 -0.00017 0.00000 -0.00081 -0.00093 1.90249 A22 1.54503 0.00016 0.00000 0.00002 -0.00001 1.54502 A23 1.84230 0.00054 0.00000 0.01949 0.01953 1.86183 A24 1.99574 0.00010 0.00000 -0.00080 -0.00087 1.99488 A25 1.87826 -0.00003 0.00000 0.00159 0.00161 1.87986 A26 1.91482 0.00000 0.00000 -0.00492 -0.00495 1.90987 A27 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A28 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A29 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A30 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A31 2.15639 0.00021 0.00000 -0.00158 -0.00161 2.15478 A32 1.96725 0.00007 0.00000 0.00050 0.00051 1.96775 A33 1.87826 -0.00003 0.00000 0.00158 0.00160 1.87986 A34 1.91481 0.00000 0.00000 -0.00492 -0.00495 1.90987 A35 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A36 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A37 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A38 2.15637 0.00021 0.00000 -0.00157 -0.00159 2.15477 A39 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A40 2.06748 -0.00010 0.00000 0.00026 0.00025 2.06774 A41 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A42 2.06747 -0.00010 0.00000 0.00027 0.00027 2.06774 A43 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A44 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A45 1.86684 -0.00004 0.00000 -0.00116 -0.00137 1.86546 A46 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A47 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A48 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A49 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A50 1.91640 -0.00023 0.00000 0.00259 0.00271 1.91910 A51 1.91597 -0.00005 0.00000 -0.00021 -0.00018 1.91579 A52 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A53 1.05867 -0.00018 0.00000 0.00261 0.00261 1.06127 A54 1.80835 0.00013 0.00000 0.01428 0.01424 1.82260 A55 1.80834 0.00013 0.00000 0.01430 0.01426 1.82260 D1 -1.13198 -0.00004 0.00000 -0.00112 -0.00111 -1.13309 D2 3.11285 0.00001 0.00000 0.00054 0.00056 3.11341 D3 0.98811 -0.00011 0.00000 -0.00179 -0.00179 0.98632 D4 2.89834 0.00017 0.00000 0.00768 0.00769 2.90604 D5 0.85998 0.00022 0.00000 0.00934 0.00936 0.86934 D6 -1.26475 0.00010 0.00000 0.00701 0.00701 -1.25774 D7 0.89309 -0.00003 0.00000 0.00654 0.00653 0.89963 D8 -1.14527 0.00002 0.00000 0.00820 0.00821 -1.13707 D9 3.01318 -0.00010 0.00000 0.00587 0.00585 3.01903 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.77233 -0.00001 0.00000 0.00491 0.00492 -1.76741 D12 1.98394 0.00049 0.00000 0.02155 0.02156 2.00550 D13 1.77239 0.00001 0.00000 -0.00502 -0.00504 1.76735 D14 0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00006 D15 -2.52685 0.00050 0.00000 0.01652 0.01652 -2.51033 D16 -1.98396 -0.00049 0.00000 -0.02152 -0.02153 -2.00549 D17 2.52691 -0.00050 0.00000 -0.01662 -0.01661 2.51029 D18 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D19 -1.92362 0.00006 0.00000 0.01616 0.01611 -1.90751 D20 0.07559 0.00013 0.00000 0.02398 0.02399 0.09958 D21 2.69195 -0.00041 0.00000 0.00710 0.00707 2.69901 D22 -2.95951 0.00023 0.00000 0.00461 0.00462 -2.95489 D23 -0.96174 0.00025 0.00000 0.00327 0.00329 -0.95845 D24 1.21970 0.00022 0.00000 0.00319 0.00320 1.22290 D25 -1.17536 0.00013 0.00000 0.00956 0.00956 -1.16580 D26 0.82242 0.00014 0.00000 0.00821 0.00822 0.83064 D27 3.00386 0.00011 0.00000 0.00813 0.00813 3.01199 D28 1.53639 -0.00027 0.00000 0.00185 0.00185 1.53824 D29 -2.74902 -0.00025 0.00000 0.00050 0.00051 -2.74851 D30 -0.56757 -0.00029 0.00000 0.00042 0.00042 -0.56715 D31 -1.14024 0.00022 0.00000 0.00130 0.00131 -1.13894 D32 1.75907 0.00012 0.00000 -0.00009 -0.00008 1.75899 D33 0.59926 0.00025 0.00000 -0.00048 -0.00048 0.59878 D34 -2.78461 0.00015 0.00000 -0.00186 -0.00187 -2.78648 D35 -2.98745 -0.00015 0.00000 -0.00874 -0.00874 -2.99619 D36 -0.08814 -0.00025 0.00000 -0.01013 -0.01013 -0.09826 D37 1.13199 0.00004 0.00000 0.00110 0.00109 1.13308 D38 -2.89833 -0.00017 0.00000 -0.00770 -0.00771 -2.90604 D39 -0.89308 0.00003 0.00000 -0.00656 -0.00655 -0.89963 D40 -3.11283 -0.00001 0.00000 -0.00057 -0.00058 -3.11341 D41 -0.85997 -0.00022 0.00000 -0.00936 -0.00938 -0.86935 D42 1.14529 -0.00002 0.00000 -0.00822 -0.00823 1.13706 D43 -0.98809 0.00011 0.00000 0.00177 0.00177 -0.98632 D44 1.26477 -0.00010 0.00000 -0.00703 -0.00703 1.25774 D45 -3.01316 0.00010 0.00000 -0.00589 -0.00587 -3.01904 D46 -1.21969 -0.00022 0.00000 -0.00319 -0.00320 -1.22289 D47 2.95952 -0.00023 0.00000 -0.00461 -0.00463 2.95490 D48 0.96176 -0.00025 0.00000 -0.00327 -0.00329 0.95846 D49 -3.00389 -0.00011 0.00000 -0.00812 -0.00812 -3.01201 D50 1.17533 -0.00012 0.00000 -0.00955 -0.00955 1.16578 D51 -0.82244 -0.00014 0.00000 -0.00821 -0.00821 -0.83065 D52 0.56751 0.00029 0.00000 -0.00032 -0.00033 0.56718 D53 -1.53646 0.00027 0.00000 -0.00175 -0.00175 -1.53821 D54 2.74896 0.00025 0.00000 -0.00041 -0.00042 2.74854 D55 -1.75914 -0.00012 0.00000 0.00015 0.00015 -1.75899 D56 1.14020 -0.00022 0.00000 -0.00127 -0.00128 1.13893 D57 2.78462 -0.00015 0.00000 0.00183 0.00184 2.78646 D58 -0.59922 -0.00025 0.00000 0.00041 0.00041 -0.59881 D59 0.08811 0.00025 0.00000 0.01019 0.01019 0.09830 D60 2.98745 0.00015 0.00000 0.00876 0.00876 2.99621 D61 -0.07557 -0.00013 0.00000 -0.02403 -0.02403 -0.09961 D62 1.92362 -0.00006 0.00000 -0.01617 -0.01612 1.90751 D63 -2.69199 0.00041 0.00000 -0.00702 -0.00698 -2.69898 D64 1.77453 0.00015 0.00000 0.00493 0.00489 1.77942 D65 -2.48884 0.00013 0.00000 0.00455 0.00453 -2.48430 D66 -0.41837 0.00011 0.00000 0.00612 0.00609 -0.41227 D67 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D68 2.08740 0.00000 0.00000 0.00229 0.00231 2.08970 D69 -2.16357 0.00000 0.00000 0.00414 0.00416 -2.15941 D70 -2.08732 0.00000 0.00000 -0.00240 -0.00242 -2.08974 D71 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D72 2.03226 0.00000 0.00000 0.00179 0.00180 2.03405 D73 2.16365 0.00000 0.00000 -0.00424 -0.00427 2.15938 D74 -2.03217 0.00000 0.00000 -0.00190 -0.00191 -2.03409 D75 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D76 0.45303 -0.00014 0.00000 -0.00678 -0.00675 0.44627 D77 -1.25988 -0.00019 0.00000 -0.01617 -0.01618 -1.27606 D78 -1.77460 -0.00015 0.00000 -0.00483 -0.00480 -1.77940 D79 0.41828 -0.00011 0.00000 -0.00602 -0.00599 0.41229 D80 2.48875 -0.00013 0.00000 -0.00445 -0.00443 2.48433 D81 -0.45299 0.00014 0.00000 0.00673 0.00671 -0.44628 D82 1.25995 0.00019 0.00000 0.01609 0.01610 1.27605 D83 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D84 -2.90052 0.00009 0.00000 0.00131 0.00131 -2.89922 D85 2.90052 -0.00009 0.00000 -0.00128 -0.00128 2.89924 D86 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D87 -0.12094 -0.00025 0.00000 -0.03841 -0.03843 -0.15937 D88 1.96274 -0.00043 0.00000 -0.03481 -0.03477 1.92797 D89 -2.20386 -0.00038 0.00000 -0.03706 -0.03700 -2.24087 D90 0.12093 0.00025 0.00000 0.03843 0.03845 0.15938 D91 -1.96275 0.00043 0.00000 0.03483 0.03479 -1.92796 D92 2.20386 0.00038 0.00000 0.03707 0.03702 2.24088 D93 -0.48292 -0.00017 0.00000 0.00293 0.00307 -0.47985 D94 -1.57557 -0.00002 0.00000 -0.00399 -0.00399 -1.57956 D95 1.57555 0.00002 0.00000 0.00401 0.00401 1.57956 D96 0.48290 0.00017 0.00000 -0.00291 -0.00305 0.47985 D97 -2.59528 -0.00007 0.00000 0.00348 0.00354 -2.59174 D98 2.59526 0.00007 0.00000 -0.00345 -0.00352 2.59174 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043361 0.001800 NO RMS Displacement 0.008557 0.001200 NO Predicted change in Energy=-1.123141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720412 -0.694507 -0.981360 2 6 0 -1.196127 -1.364975 0.136164 3 6 0 -1.196267 1.364889 0.135765 4 6 0 0.720320 0.694325 -0.981549 5 1 0 0.441228 -1.345468 -1.793036 6 1 0 0.441094 1.345012 -1.793433 7 6 0 -0.745889 -0.779041 1.458736 8 1 0 -1.432797 -1.141634 2.236107 9 1 0 0.237547 -1.184340 1.720898 10 6 0 -0.745979 0.779383 1.458512 11 1 0 -1.432943 1.142120 2.235767 12 1 0 0.237404 1.184870 1.720574 13 1 0 -1.094367 2.445046 0.041146 14 1 0 -1.094089 -2.445145 0.041839 15 6 0 -2.138646 0.703821 -0.636732 16 1 0 -2.704217 1.243841 -1.393655 17 6 0 -2.138564 -0.704231 -0.636531 18 1 0 -2.704070 -1.244531 -1.393303 19 8 0 1.801266 -1.147968 -0.228690 20 8 0 1.801138 1.148121 -0.229018 21 6 0 2.407427 0.000195 0.358467 22 1 0 2.237256 0.000338 1.443934 23 1 0 3.485008 0.000224 0.147207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317652 0.000000 3 C 3.027001 2.729864 0.000000 4 C 1.388832 3.027007 2.317618 0.000000 5 H 1.077271 2.530440 3.707788 2.212952 0.000000 6 H 2.212943 3.707813 2.530445 1.077272 2.690480 7 C 2.848026 1.515001 2.559205 3.205553 3.507721 8 H 3.897220 2.125007 3.278726 4.284854 4.448316 9 H 2.788422 2.144629 3.326715 3.326511 3.523519 10 C 3.205563 2.559202 1.515004 2.848012 4.061653 11 H 4.284862 3.278710 2.125006 3.897203 5.092334 12 H 3.326530 3.326722 2.144631 2.788425 4.334699 13 H 3.767722 3.812564 1.089071 2.721032 4.482217 14 H 2.721045 1.089071 3.812561 3.767715 2.633108 15 C 3.201297 2.401173 1.386304 2.879700 3.491758 16 H 3.956673 3.379438 2.151207 3.492743 4.093635 17 C 2.879712 1.386300 2.401171 3.201283 2.898968 18 H 3.492750 2.151201 3.379436 3.956659 3.172203 19 O 1.392977 3.027306 3.928419 2.264792 2.082280 20 O 2.264788 3.928436 3.027291 1.392983 3.242452 21 C 2.263574 3.859885 3.859869 2.263579 3.210251 22 H 2.943752 3.919498 3.919488 2.943753 3.938894 23 H 3.065829 4.876158 4.876143 3.065839 3.852276 6 7 8 9 10 6 H 0.000000 7 C 4.061666 0.000000 8 H 5.092354 1.098919 0.000000 9 H 4.334695 1.095510 1.748517 0.000000 10 C 3.507739 1.558425 2.183273 2.211872 0.000000 11 H 4.448329 2.183273 2.283754 2.909990 1.098918 12 H 3.523547 2.211871 2.909977 2.369210 1.095509 13 H 2.633134 3.539172 4.218610 4.215211 2.214663 14 H 4.482221 2.214665 2.574622 2.486388 3.539171 15 C 2.898990 2.920554 3.486708 3.843158 2.516998 16 H 3.172230 4.007896 4.525723 4.924477 3.490741 17 C 3.491770 2.516999 2.990231 3.381402 2.920550 18 H 4.093641 3.490742 3.846991 4.284271 4.007892 19 O 3.242443 3.077582 4.066255 2.499488 3.612450 20 O 2.082278 3.612452 4.666707 3.418678 3.077586 21 C 3.210245 3.429460 4.424548 2.822715 3.429461 22 H 3.938895 3.083310 3.924401 2.340728 3.083313 23 H 3.852266 4.497538 5.463712 3.798118 4.497540 11 12 13 14 15 11 H 0.000000 12 H 1.748517 0.000000 13 H 2.574609 2.486390 0.000000 14 H 4.218603 4.215215 4.890191 0.000000 15 C 2.990212 3.381407 2.140537 3.386377 0.000000 16 H 3.846971 4.284278 2.468433 4.273379 1.088313 17 C 3.486690 3.843159 3.386375 2.140536 1.408052 18 H 4.525706 4.924479 4.273379 2.468429 2.165221 19 O 4.666708 3.418688 4.622472 3.184170 4.372474 20 O 4.066261 2.499505 3.184172 4.622474 3.985666 21 C 4.424555 2.822727 4.282586 4.282588 4.706622 22 H 3.924414 2.340738 4.363957 4.363957 4.896179 23 H 5.463721 3.798131 5.192213 5.192212 5.721459 16 17 18 19 20 16 H 0.000000 17 C 2.165221 0.000000 18 H 2.488372 1.088313 0.000000 19 O 5.232329 3.985661 4.654428 0.000000 20 O 4.654435 4.372474 5.232327 2.296088 0.000000 21 C 5.544861 4.706620 5.544857 1.424943 1.424941 22 H 5.832355 4.896177 5.832351 2.075178 2.075180 23 H 6.498257 5.721456 6.498251 2.072348 2.072349 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098095 1.799552 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758176 0.694408 -0.974433 2 6 0 1.194049 1.364933 0.079476 3 6 0 1.194031 -1.364931 0.079485 4 6 0 -0.758164 -0.694424 -0.974416 5 1 0 -0.505752 1.345232 -1.794935 6 1 0 -0.505774 -1.345248 -1.794929 7 6 0 0.787436 0.779223 1.416202 8 1 0 1.499511 1.141892 2.170552 9 1 0 -0.186842 1.184617 1.710444 10 6 0 0.787437 -0.779202 1.416212 11 1 0 1.499525 -1.141862 2.170553 12 1 0 -0.186836 -1.184593 1.710474 13 1 0 1.089022 -2.445097 -0.011575 14 1 0 1.089027 2.445095 -0.011613 15 6 0 2.110579 -0.704034 -0.723629 16 1 0 2.650971 -1.244199 -1.498628 17 6 0 2.110578 0.704019 -0.723639 18 1 0 2.650967 1.244173 -1.498648 19 8 0 -1.813717 1.148044 -0.186758 20 8 0 -1.813722 -1.148044 -0.186742 21 6 0 -2.400338 0.000004 0.420154 22 1 0 -2.194628 0.000014 1.499450 23 1 0 -3.484273 0.000006 0.244381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093595 1.0139457 0.9497346 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 650.6373937085 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\exo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000037 -0.002111 0.000009 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=164758057. 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) = -500.488665595 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 0.000280788 0.000244181 0.000053699 2 6 -0.000351561 0.000045302 -0.000026376 3 6 -0.000353862 -0.000046414 -0.000025565 4 6 0.000284436 -0.000243814 0.000051952 5 1 -0.000050828 -0.000006482 0.000045670 6 1 -0.000051831 0.000006528 0.000046520 7 6 0.000000497 0.000014259 0.000015833 8 1 -0.000023594 0.000003201 -0.000048374 9 1 0.000009485 0.000089342 0.000076674 10 6 0.000000423 -0.000014133 0.000015014 11 1 -0.000023694 -0.000003232 -0.000048282 12 1 0.000009947 -0.000089214 0.000076860 13 1 0.000035079 -0.000006144 0.000011063 14 1 0.000034159 0.000005994 0.000011784 15 6 0.000041548 0.000064403 0.000007020 16 1 -0.000015800 0.000007329 0.000024588 17 6 0.000039185 -0.000064047 0.000006640 18 1 -0.000015921 -0.000007230 0.000024717 19 8 0.000163614 0.000156955 0.000209228 20 8 0.000162694 -0.000156985 0.000209790 21 6 0.000090289 0.000000063 -0.000598696 22 1 -0.000194825 0.000000007 -0.000111011 23 1 -0.000070228 0.000000130 -0.000028749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598696 RMS 0.000132538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321586 RMS 0.000061771 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 --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 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 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25514 Eigenvalues --- 0.26025 0.27569 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32066 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40704 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 -0.56341 -0.56330 0.17300 -0.17298 -0.14701 D63 R2 D13 D11 D33 1 0.14699 0.13292 0.11390 -0.11388 0.10521 RFO step: Lambda0=2.378935105D-06 Lambda=-7.93665075D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185977 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37973 0.00024 0.00000 -0.00256 -0.00256 4.37717 R2 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R3 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03577 R4 2.63235 -0.00001 0.00000 -0.00015 -0.00015 2.63220 R5 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86321 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62016 R8 4.37966 0.00024 0.00000 -0.00221 -0.00221 4.37746 R9 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R10 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R11 2.61973 -0.00006 0.00000 0.00041 0.00041 2.62015 R12 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R13 2.63236 -0.00001 0.00000 -0.00019 -0.00019 2.63217 R14 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R15 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R16 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R17 4.42333 0.00003 0.00000 0.01170 0.01170 4.43503 R18 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R19 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R20 4.42335 0.00003 0.00000 0.01168 0.01168 4.43503 R21 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R22 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R23 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R24 2.69275 -0.00032 0.00000 -0.00113 -0.00113 2.69163 R25 2.69275 -0.00032 0.00000 -0.00111 -0.00111 2.69163 R26 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 A1 1.86429 -0.00002 0.00000 -0.00001 -0.00001 1.86429 A2 1.54498 -0.00007 0.00000 -0.00026 -0.00026 1.54472 A3 1.86182 0.00011 0.00000 0.00301 0.00301 1.86483 A4 2.21949 0.00003 0.00000 -0.00105 -0.00105 2.21845 A5 1.90250 -0.00002 0.00000 -0.00028 -0.00028 1.90222 A6 1.99489 -0.00001 0.00000 -0.00017 -0.00017 1.99472 A7 1.63414 -0.00006 0.00000 0.00088 0.00088 1.63502 A8 1.73928 -0.00002 0.00000 0.00047 0.00047 1.73975 A9 1.72696 0.00007 0.00000 0.00049 0.00049 1.72745 A10 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A11 2.09935 0.00002 0.00000 -0.00034 -0.00034 2.09900 A12 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A13 1.63415 -0.00006 0.00000 0.00081 0.00081 1.63495 A14 1.73930 -0.00002 0.00000 0.00046 0.00046 1.73975 A15 1.72697 0.00007 0.00000 0.00042 0.00042 1.72739 A16 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A17 2.09934 0.00002 0.00000 -0.00030 -0.00031 2.09903 A18 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A19 1.86431 -0.00002 0.00000 -0.00009 -0.00009 1.86422 A20 2.21947 0.00003 0.00000 -0.00098 -0.00098 2.21849 A21 1.90249 -0.00002 0.00000 -0.00024 -0.00024 1.90225 A22 1.54502 -0.00007 0.00000 -0.00038 -0.00038 1.54464 A23 1.86183 0.00011 0.00000 0.00298 0.00298 1.86481 A24 1.99488 -0.00001 0.00000 -0.00013 -0.00013 1.99474 A25 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A26 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A27 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A28 1.84395 0.00003 0.00000 0.00037 0.00037 1.84433 A29 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A30 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A31 2.15478 0.00002 0.00000 0.00105 0.00104 2.15582 A32 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A33 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A34 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A35 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A36 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A37 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A38 2.15477 0.00002 0.00000 0.00107 0.00106 2.15583 A39 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A40 2.06774 -0.00002 0.00000 -0.00021 -0.00021 2.06753 A41 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A42 2.06774 -0.00002 0.00000 -0.00023 -0.00023 2.06751 A43 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A44 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A45 1.86546 -0.00006 0.00000 -0.00001 0.00000 1.86546 A46 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A47 1.87364 0.00017 0.00000 0.00068 0.00067 1.87431 A48 1.91910 -0.00013 0.00000 -0.00110 -0.00111 1.91800 A49 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A50 1.91910 -0.00013 0.00000 -0.00112 -0.00112 1.91799 A51 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91617 A52 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A53 1.06127 -0.00005 0.00000 -0.00403 -0.00403 1.05725 A54 1.82260 0.00011 0.00000 0.00108 0.00108 1.82368 A55 1.82260 0.00011 0.00000 0.00107 0.00106 1.82366 D1 -1.13309 -0.00002 0.00000 0.00013 0.00013 -1.13296 D2 3.11341 0.00001 0.00000 0.00029 0.00029 3.11369 D3 0.98632 0.00000 0.00000 0.00006 0.00006 0.98638 D4 2.90604 -0.00002 0.00000 0.00134 0.00134 2.90738 D5 0.86934 0.00001 0.00000 0.00150 0.00150 0.87084 D6 -1.25774 0.00000 0.00000 0.00127 0.00127 -1.25647 D7 0.89963 0.00000 0.00000 0.00127 0.00127 0.90090 D8 -1.13707 0.00003 0.00000 0.00143 0.00143 -1.13564 D9 3.01903 0.00002 0.00000 0.00120 0.00120 3.02023 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.76741 0.00010 0.00000 0.00103 0.00103 -1.76638 D12 2.00550 0.00011 0.00000 0.00332 0.00331 2.00882 D13 1.76735 -0.00010 0.00000 -0.00083 -0.00083 1.76652 D14 -0.00006 0.00000 0.00000 0.00021 0.00021 0.00015 D15 -2.51033 0.00001 0.00000 0.00249 0.00249 -2.50784 D16 -2.00549 -0.00011 0.00000 -0.00337 -0.00337 -2.00886 D17 2.51029 -0.00001 0.00000 -0.00234 -0.00234 2.50795 D18 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D19 -1.90751 -0.00008 0.00000 -0.00185 -0.00185 -1.90936 D20 0.09958 -0.00005 0.00000 -0.00043 -0.00043 0.09914 D21 2.69901 -0.00004 0.00000 -0.00296 -0.00296 2.69606 D22 -2.95489 0.00003 0.00000 -0.00023 -0.00023 -2.95512 D23 -0.95845 0.00006 0.00000 0.00040 0.00041 -0.95805 D24 1.22290 0.00005 0.00000 -0.00032 -0.00032 1.22258 D25 -1.16580 -0.00002 0.00000 0.00067 0.00067 -1.16513 D26 0.83064 0.00001 0.00000 0.00131 0.00131 0.83195 D27 3.01199 -0.00001 0.00000 0.00058 0.00058 3.01257 D28 1.53824 -0.00002 0.00000 -0.00128 -0.00128 1.53696 D29 -2.74851 0.00001 0.00000 -0.00064 -0.00064 -2.74915 D30 -0.56715 0.00000 0.00000 -0.00137 -0.00137 -0.56852 D31 -1.13894 0.00002 0.00000 0.00015 0.00015 -1.13879 D32 1.75899 0.00003 0.00000 0.00091 0.00091 1.75990 D33 0.59878 -0.00001 0.00000 0.00141 0.00141 0.60019 D34 -2.78648 0.00000 0.00000 0.00217 0.00217 -2.78431 D35 -2.99619 0.00000 0.00000 -0.00071 -0.00071 -2.99690 D36 -0.09826 0.00001 0.00000 0.00005 0.00005 -0.09821 D37 1.13308 0.00002 0.00000 -0.00011 -0.00011 1.13298 D38 -2.90604 0.00002 0.00000 -0.00131 -0.00131 -2.90735 D39 -0.89963 0.00000 0.00000 -0.00124 -0.00124 -0.90087 D40 -3.11341 -0.00001 0.00000 -0.00026 -0.00026 -3.11368 D41 -0.86935 -0.00001 0.00000 -0.00147 -0.00147 -0.87082 D42 1.13706 -0.00003 0.00000 -0.00140 -0.00140 1.13566 D43 -0.98632 0.00000 0.00000 -0.00005 -0.00005 -0.98637 D44 1.25774 0.00000 0.00000 -0.00125 -0.00125 1.25649 D45 -3.01904 -0.00002 0.00000 -0.00118 -0.00118 -3.02022 D46 -1.22289 -0.00005 0.00000 0.00029 0.00029 -1.22260 D47 2.95490 -0.00003 0.00000 0.00020 0.00020 2.95510 D48 0.95846 -0.00006 0.00000 -0.00043 -0.00044 0.95803 D49 -3.01201 0.00001 0.00000 -0.00056 -0.00056 -3.01257 D50 1.16578 0.00002 0.00000 -0.00065 -0.00065 1.16513 D51 -0.83065 -0.00001 0.00000 -0.00128 -0.00129 -0.83194 D52 0.56718 0.00000 0.00000 0.00122 0.00122 0.56840 D53 -1.53821 0.00002 0.00000 0.00113 0.00113 -1.53709 D54 2.74854 -0.00001 0.00000 0.00049 0.00049 2.74903 D55 -1.75899 -0.00003 0.00000 -0.00097 -0.00097 -1.75996 D56 1.13893 -0.00002 0.00000 -0.00016 -0.00016 1.13877 D57 2.78646 0.00000 0.00000 -0.00210 -0.00210 2.78436 D58 -0.59881 0.00001 0.00000 -0.00129 -0.00129 -0.60010 D59 0.09830 -0.00001 0.00000 -0.00017 -0.00017 0.09813 D60 2.99621 0.00000 0.00000 0.00064 0.00064 2.99685 D61 -0.09961 0.00005 0.00000 0.00052 0.00052 -0.09909 D62 1.90751 0.00008 0.00000 0.00185 0.00185 1.90935 D63 -2.69898 0.00004 0.00000 0.00281 0.00281 -2.69616 D64 1.77942 -0.00005 0.00000 -0.00545 -0.00545 1.77398 D65 -2.48430 -0.00004 0.00000 -0.00520 -0.00520 -2.48951 D66 -0.41227 -0.00004 0.00000 -0.00510 -0.00510 -0.41737 D67 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D68 2.08970 -0.00001 0.00000 -0.00010 -0.00010 2.08961 D69 -2.15941 0.00001 0.00000 0.00003 0.00003 -2.15938 D70 -2.08974 0.00001 0.00000 0.00027 0.00027 -2.08947 D71 -0.00002 0.00000 0.00000 0.00009 0.00009 0.00007 D72 2.03405 0.00002 0.00000 0.00022 0.00022 2.03427 D73 2.15938 -0.00001 0.00000 0.00013 0.00013 2.15951 D74 -2.03409 -0.00002 0.00000 -0.00005 -0.00005 -2.03413 D75 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00007 D76 0.44627 0.00004 0.00000 0.00513 0.00513 0.45140 D77 -1.27606 -0.00002 0.00000 0.00516 0.00517 -1.27089 D78 -1.77940 0.00005 0.00000 0.00533 0.00533 -1.77407 D79 0.41229 0.00004 0.00000 0.00498 0.00498 0.41727 D80 2.48433 0.00004 0.00000 0.00507 0.00507 2.48940 D81 -0.44628 -0.00004 0.00000 -0.00507 -0.00507 -0.45135 D82 1.27605 0.00002 0.00000 -0.00508 -0.00509 1.27096 D83 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D84 -2.89922 -0.00001 0.00000 -0.00078 -0.00078 -2.90000 D85 2.89924 0.00001 0.00000 0.00072 0.00072 2.89996 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 -0.15937 0.00006 0.00000 0.00066 0.00066 -0.15871 D88 1.92797 -0.00007 0.00000 -0.00091 -0.00091 1.92706 D89 -2.24087 -0.00002 0.00000 -0.00040 -0.00040 -2.24126 D90 0.15938 -0.00006 0.00000 -0.00069 -0.00069 0.15869 D91 -1.92796 0.00007 0.00000 0.00087 0.00087 -1.92709 D92 2.24088 0.00002 0.00000 0.00037 0.00037 2.24124 D93 -0.47985 -0.00003 0.00000 -0.00167 -0.00167 -0.48153 D94 -1.57956 -0.00002 0.00000 0.00220 0.00219 -1.57736 D95 1.57956 0.00002 0.00000 -0.00219 -0.00219 1.57737 D96 0.47985 0.00003 0.00000 0.00168 0.00168 0.48153 D97 -2.59174 -0.00001 0.00000 -0.00194 -0.00194 -2.59368 D98 2.59174 0.00001 0.00000 0.00193 0.00193 2.59367 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009826 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.778776D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720504 -0.694701 -0.979192 2 6 0 -1.195922 -1.364667 0.136021 3 6 0 -1.196160 1.364612 0.135675 4 6 0 0.720466 0.694489 -0.979413 5 1 0 0.441107 -1.344779 -1.791523 6 1 0 0.440927 1.344330 -1.791880 7 6 0 -0.747987 -0.778912 1.459621 8 1 0 -1.436351 -1.141771 2.235522 9 1 0 0.235295 -1.183380 1.723692 10 6 0 -0.748075 0.779282 1.459405 11 1 0 -1.436424 1.142277 2.235257 12 1 0 0.235179 1.183937 1.723299 13 1 0 -1.094500 2.444850 0.041664 14 1 0 -1.094133 -2.444922 0.042336 15 6 0 -2.138413 0.703686 -0.637489 16 1 0 -2.704115 1.243976 -1.394106 17 6 0 -2.138313 -0.704104 -0.637300 18 1 0 -2.703935 -1.244680 -1.393770 19 8 0 1.803259 -1.147792 -0.229181 20 8 0 1.803147 1.147910 -0.229523 21 6 0 2.410753 0.000173 0.355534 22 1 0 2.242039 0.000332 1.441153 23 1 0 3.487797 0.000197 0.142008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.316299 0.000000 3 C 3.026103 2.729279 0.000000 4 C 1.389190 3.026030 2.316450 0.000000 5 H 1.077286 2.528969 3.706148 2.212730 0.000000 6 H 2.212752 3.706041 2.529018 1.077282 2.689108 7 C 2.848046 1.515147 2.558982 3.205644 3.507718 8 H 3.896958 2.124946 3.278568 4.284801 4.447826 9 H 2.789233 2.145214 3.326128 3.326945 3.524932 10 C 3.205636 2.558990 1.515141 2.848093 4.061320 11 H 4.284800 3.278628 2.124949 3.897024 5.091712 12 H 3.326903 3.326091 2.145210 2.789214 4.334834 13 H 3.767383 3.812035 1.089077 2.720380 4.481066 14 H 2.720238 1.089077 3.812043 3.767312 2.632549 15 C 3.200883 2.400977 1.386523 2.879268 3.490262 16 H 3.957099 3.379490 2.151444 3.493087 4.092922 17 C 2.879203 1.386531 2.400984 3.200893 2.897603 18 H 3.493012 2.151456 3.379496 3.957093 3.171674 19 O 1.392899 3.029107 3.929606 2.264793 2.082108 20 O 2.264804 3.929514 3.029220 1.392883 3.241681 21 C 2.263026 3.862522 3.862622 2.263013 3.209089 22 H 2.942144 3.922520 3.922595 2.942139 3.937368 23 H 3.065597 4.878536 4.878639 3.065574 3.850950 6 7 8 9 10 6 H 0.000000 7 C 4.061272 0.000000 8 H 5.091643 1.098878 0.000000 9 H 4.334841 1.095523 1.748742 0.000000 10 C 3.507685 1.558194 2.183238 2.211087 0.000000 11 H 4.447820 2.183237 2.284048 2.909471 1.098880 12 H 3.524846 2.211090 2.909519 2.367317 1.095525 13 H 2.632597 3.538830 4.218261 4.214455 2.214524 14 H 4.480980 2.214521 2.573982 2.487132 3.538832 15 C 2.897591 2.920488 3.486086 3.843264 2.517085 16 H 3.171684 4.007776 4.524734 4.924718 3.490638 17 C 3.490216 2.517077 2.989550 3.382011 2.920507 18 H 4.092874 3.490633 3.845663 4.285021 4.007795 19 O 3.241704 3.081717 4.070610 2.504694 3.615832 20 O 2.082110 3.615818 4.670485 3.421714 3.081736 21 C 3.209105 3.435639 4.431546 2.829359 3.435656 22 H 3.937364 3.089955 3.932680 2.346919 3.089965 23 H 3.850978 4.503885 5.471209 3.805437 4.503900 11 12 13 14 15 11 H 0.000000 12 H 1.748740 0.000000 13 H 2.573997 2.487136 0.000000 14 H 4.218301 4.214419 4.889772 0.000000 15 C 2.989619 3.381996 2.140714 3.386209 0.000000 16 H 3.845733 4.285005 2.468683 4.273567 1.088302 17 C 3.486166 3.843252 3.386214 2.140716 1.407790 18 H 4.524819 4.924702 4.273568 2.468693 2.165157 19 O 4.670483 3.421697 4.623575 3.186086 4.373953 20 O 4.070626 2.504663 3.186214 4.623481 3.987439 21 C 4.431538 2.829346 4.285063 4.284951 4.709133 22 H 3.932650 2.346917 4.366548 4.366463 4.899369 23 H 5.471196 3.805423 5.194598 5.194480 5.723351 16 17 18 19 20 16 H 0.000000 17 C 2.165156 0.000000 18 H 2.488655 1.088301 0.000000 19 O 5.233929 3.987406 4.656227 0.000000 20 O 4.656274 4.373939 5.233904 2.295702 0.000000 21 C 5.547085 4.709110 5.547049 1.424347 1.424352 22 H 5.835219 4.899355 5.835195 2.073821 2.073818 23 H 6.499723 5.723327 6.499683 2.072035 2.072034 21 22 23 21 C 0.000000 22 H 1.098650 0.000000 23 H 1.098006 1.799914 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758483 0.694648 -0.971743 2 6 0 1.194218 1.364637 0.078644 3 6 0 1.194346 -1.364642 0.078533 4 6 0 -0.758503 -0.694543 -0.971841 5 1 0 -0.506408 1.344643 -1.793028 6 1 0 -0.506337 -1.344466 -1.793151 7 6 0 0.790814 0.779015 1.416547 8 1 0 1.504774 1.141915 2.168941 9 1 0 -0.183064 1.183545 1.713344 10 6 0 0.790838 -0.779179 1.416466 11 1 0 1.504756 -1.142133 2.168878 12 1 0 -0.183047 -1.183772 1.713158 13 1 0 1.089558 -2.444885 -0.011926 14 1 0 1.089390 2.444887 -0.011679 15 6 0 2.110218 -0.703821 -0.725793 16 1 0 2.650259 -1.244199 -1.500873 17 6 0 2.110175 0.703968 -0.725726 18 1 0 2.650181 1.244456 -1.500753 19 8 0 -1.815513 1.147847 -0.185953 20 8 0 -1.815495 -1.147856 -0.186094 21 6 0 -2.403138 -0.000043 0.418869 22 1 0 -2.198184 -0.000113 1.498233 23 1 0 -3.486725 -0.000044 0.241511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100661 1.0129568 0.9488529 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 650.5602532520 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\exo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000345 -0.000007 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668688 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000057116 0.000131203 -0.000035500 2 6 -0.000106077 0.000010684 0.000023721 3 6 -0.000101707 -0.000009766 0.000022647 4 6 0.000050946 -0.000130463 -0.000033387 5 1 -0.000023971 -0.000017815 0.000032378 6 1 -0.000022542 0.000017786 0.000031131 7 6 0.000006409 -0.000002411 -0.000036413 8 1 -0.000012110 -0.000000378 -0.000006300 9 1 -0.000003043 0.000010186 0.000046959 10 6 0.000006306 0.000002184 -0.000035054 11 1 -0.000011978 0.000000267 -0.000006406 12 1 -0.000003688 -0.000010276 0.000046513 13 1 0.000027694 -0.000005750 -0.000013784 14 1 0.000028838 0.000005896 -0.000014413 15 6 0.000031459 0.000052524 0.000004386 16 1 -0.000004902 0.000004337 0.000008133 17 6 0.000034730 -0.000052949 0.000005335 18 1 -0.000004784 -0.000004485 0.000007979 19 8 -0.000012732 -0.000070162 -0.000020193 20 8 -0.000011740 0.000069892 -0.000020769 21 6 0.000095507 -0.000000198 -0.000002907 22 1 -0.000016634 -0.000000059 0.000010698 23 1 -0.000003097 -0.000000246 -0.000014753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131203 RMS 0.000039468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049817 RMS 0.000012900 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 --- 0.00461 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 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09331 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40704 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 -0.56723 -0.56612 -0.16948 0.16898 0.14617 D21 R2 D11 D13 D58 1 -0.14570 0.13202 -0.11820 0.11752 -0.10481 RFO step: Lambda0=2.264828714D-07 Lambda=-9.84558078D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116063 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37717 0.00004 0.00000 -0.00089 -0.00089 4.37628 R2 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R3 2.03577 -0.00001 0.00000 -0.00004 -0.00004 2.03573 R4 2.63220 0.00002 0.00000 -0.00003 -0.00003 2.63216 R5 2.86321 -0.00001 0.00000 -0.00009 -0.00009 2.86312 R6 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R7 2.62016 -0.00004 0.00000 0.00013 0.00013 2.62030 R8 4.37746 0.00004 0.00000 -0.00245 -0.00245 4.37500 R9 2.86320 -0.00001 0.00000 -0.00002 -0.00002 2.86318 R10 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R11 2.62015 -0.00004 0.00000 0.00023 0.00023 2.62037 R12 2.03577 -0.00001 0.00000 -0.00001 -0.00001 2.03576 R13 2.63217 0.00002 0.00000 0.00013 0.00013 2.63230 R14 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R15 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R16 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R17 4.43503 0.00001 0.00000 0.00849 0.00849 4.44353 R18 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R19 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R20 4.43503 0.00002 0.00000 0.00855 0.00856 4.44359 R21 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R22 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.69163 0.00003 0.00000 0.00036 0.00036 2.69199 R25 2.69163 0.00003 0.00000 0.00031 0.00031 2.69194 R26 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R27 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 A1 1.86429 0.00000 0.00000 -0.00011 -0.00011 1.86417 A2 1.54472 -0.00002 0.00000 -0.00077 -0.00077 1.54396 A3 1.86483 0.00000 0.00000 0.00069 0.00069 1.86552 A4 2.21845 0.00001 0.00000 0.00011 0.00011 2.21856 A5 1.90222 0.00002 0.00000 0.00017 0.00017 1.90240 A6 1.99472 -0.00002 0.00000 -0.00012 -0.00012 1.99459 A7 1.63502 0.00000 0.00000 0.00074 0.00074 1.63575 A8 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A9 1.72745 0.00000 0.00000 -0.00021 -0.00021 1.72724 A10 2.01638 0.00000 0.00000 0.00007 0.00007 2.01645 A11 2.09900 0.00000 0.00000 -0.00025 -0.00025 2.09875 A12 2.08071 0.00000 0.00000 0.00017 0.00017 2.08088 A13 1.63495 0.00000 0.00000 0.00108 0.00108 1.63604 A14 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A15 1.72739 0.00000 0.00000 0.00010 0.00010 1.72750 A16 2.01639 0.00000 0.00000 -0.00001 -0.00001 2.01639 A17 2.09903 0.00000 0.00000 -0.00042 -0.00042 2.09861 A18 2.08072 0.00000 0.00000 0.00011 0.00011 2.08083 A19 1.86422 0.00000 0.00000 0.00023 0.00023 1.86445 A20 2.21849 0.00001 0.00000 -0.00015 -0.00015 2.21834 A21 1.90225 0.00002 0.00000 0.00001 0.00001 1.90226 A22 1.54464 -0.00002 0.00000 -0.00026 -0.00026 1.54438 A23 1.86481 0.00000 0.00000 0.00078 0.00078 1.86559 A24 1.99474 -0.00002 0.00000 -0.00029 -0.00029 1.99446 A25 1.87965 -0.00001 0.00000 -0.00022 -0.00022 1.87943 A26 1.91048 0.00001 0.00000 0.00062 0.00063 1.91111 A27 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A28 1.84433 0.00000 0.00000 -0.00009 -0.00009 1.84423 A29 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A30 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A31 2.15582 0.00001 0.00000 0.00007 0.00007 2.15589 A32 1.96758 0.00000 0.00000 -0.00005 -0.00005 1.96754 A33 1.87966 -0.00001 0.00000 -0.00028 -0.00028 1.87938 A34 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A35 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A36 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A37 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A38 2.15583 0.00001 0.00000 -0.00003 -0.00003 2.15580 A39 2.09934 0.00000 0.00000 0.00007 0.00007 2.09941 A40 2.06753 0.00000 0.00000 -0.00017 -0.00017 2.06736 A41 2.09045 0.00001 0.00000 0.00009 0.00009 2.09055 A42 2.06751 0.00000 0.00000 -0.00006 -0.00006 2.06745 A43 2.09935 0.00000 0.00000 0.00002 0.00002 2.09937 A44 2.09046 0.00000 0.00000 0.00008 0.00008 2.09053 A45 1.86546 -0.00001 0.00000 -0.00001 -0.00001 1.86545 A46 1.86545 -0.00001 0.00000 0.00002 0.00002 1.86547 A47 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A48 1.91800 -0.00001 0.00000 -0.00012 -0.00012 1.91788 A49 1.91617 0.00000 0.00000 -0.00004 -0.00004 1.91613 A50 1.91799 -0.00001 0.00000 -0.00006 -0.00006 1.91792 A51 1.91617 0.00000 0.00000 0.00000 0.00000 1.91616 A52 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A53 1.05725 -0.00001 0.00000 -0.00240 -0.00240 1.05485 A54 1.82368 0.00001 0.00000 -0.00017 -0.00018 1.82350 A55 1.82366 0.00001 0.00000 -0.00009 -0.00009 1.82357 D1 -1.13296 0.00000 0.00000 0.00023 0.00023 -1.13273 D2 3.11369 0.00000 0.00000 0.00007 0.00007 3.11376 D3 0.98638 0.00000 0.00000 0.00010 0.00010 0.98648 D4 2.90738 -0.00001 0.00000 0.00041 0.00041 2.90779 D5 0.87084 -0.00001 0.00000 0.00026 0.00026 0.87110 D6 -1.25647 0.00000 0.00000 0.00028 0.00028 -1.25619 D7 0.90090 0.00002 0.00000 0.00071 0.00071 0.90161 D8 -1.13564 0.00002 0.00000 0.00055 0.00055 -1.13508 D9 3.02023 0.00002 0.00000 0.00058 0.00058 3.02081 D10 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D11 -1.76638 0.00002 0.00000 0.00024 0.00024 -1.76614 D12 2.00882 0.00001 0.00000 0.00105 0.00105 2.00987 D13 1.76652 -0.00002 0.00000 -0.00105 -0.00105 1.76547 D14 0.00015 0.00000 0.00000 -0.00083 -0.00083 -0.00069 D15 -2.50784 -0.00001 0.00000 -0.00002 -0.00002 -2.50786 D16 -2.00886 -0.00001 0.00000 -0.00082 -0.00082 -2.00968 D17 2.50795 0.00001 0.00000 -0.00060 -0.00060 2.50735 D18 -0.00004 0.00000 0.00000 0.00021 0.00021 0.00018 D19 -1.90936 -0.00001 0.00000 -0.00111 -0.00111 -1.91047 D20 0.09914 0.00000 0.00000 -0.00080 -0.00080 0.09834 D21 2.69606 0.00002 0.00000 -0.00052 -0.00052 2.69553 D22 -2.95512 0.00000 0.00000 -0.00075 -0.00075 -2.95587 D23 -0.95805 0.00000 0.00000 -0.00066 -0.00066 -0.95871 D24 1.22258 0.00000 0.00000 -0.00041 -0.00041 1.22217 D25 -1.16513 -0.00001 0.00000 -0.00093 -0.00093 -1.16605 D26 0.83195 -0.00001 0.00000 -0.00083 -0.00083 0.83111 D27 3.01257 -0.00001 0.00000 -0.00059 -0.00059 3.01199 D28 1.53696 0.00000 0.00000 -0.00091 -0.00091 1.53605 D29 -2.74915 0.00000 0.00000 -0.00082 -0.00082 -2.74997 D30 -0.56852 0.00000 0.00000 -0.00057 -0.00057 -0.56909 D31 -1.13879 0.00000 0.00000 0.00003 0.00003 -1.13876 D32 1.75990 0.00000 0.00000 0.00020 0.00020 1.76010 D33 0.60019 0.00000 0.00000 0.00071 0.00071 0.60089 D34 -2.78431 0.00000 0.00000 0.00088 0.00088 -2.78343 D35 -2.99690 0.00001 0.00000 0.00069 0.00069 -2.99621 D36 -0.09821 0.00001 0.00000 0.00087 0.00087 -0.09734 D37 1.13298 0.00000 0.00000 -0.00033 -0.00033 1.13264 D38 -2.90735 0.00001 0.00000 -0.00054 -0.00054 -2.90789 D39 -0.90087 -0.00002 0.00000 -0.00084 -0.00084 -0.90171 D40 -3.11368 0.00000 0.00000 -0.00018 -0.00018 -3.11385 D41 -0.87082 0.00001 0.00000 -0.00038 -0.00038 -0.87120 D42 1.13566 -0.00002 0.00000 -0.00068 -0.00068 1.13498 D43 -0.98637 0.00000 0.00000 -0.00017 -0.00017 -0.98653 D44 1.25649 0.00000 0.00000 -0.00037 -0.00037 1.25612 D45 -3.02022 -0.00002 0.00000 -0.00067 -0.00067 -3.02089 D46 -1.22260 0.00000 0.00000 0.00054 0.00054 -1.22206 D47 2.95510 0.00000 0.00000 0.00090 0.00090 2.95600 D48 0.95803 0.00000 0.00000 0.00079 0.00079 0.95882 D49 -3.01257 0.00001 0.00000 0.00055 0.00055 -3.01202 D50 1.16513 0.00001 0.00000 0.00090 0.00090 1.16603 D51 -0.83194 0.00001 0.00000 0.00080 0.00079 -0.83115 D52 0.56840 0.00000 0.00000 0.00125 0.00125 0.56965 D53 -1.53709 0.00000 0.00000 0.00160 0.00160 -1.53548 D54 2.74903 0.00000 0.00000 0.00150 0.00149 2.75052 D55 -1.75996 0.00000 0.00000 0.00009 0.00009 -1.75987 D56 1.13877 0.00000 0.00000 0.00005 0.00005 1.13882 D57 2.78436 0.00000 0.00000 -0.00115 -0.00115 2.78320 D58 -0.60010 0.00000 0.00000 -0.00119 -0.00119 -0.60129 D59 0.09813 -0.00001 0.00000 -0.00039 -0.00039 0.09774 D60 2.99685 -0.00001 0.00000 -0.00043 -0.00043 2.99643 D61 -0.09909 0.00000 0.00000 0.00046 0.00046 -0.09863 D62 1.90935 0.00001 0.00000 0.00114 0.00114 1.91049 D63 -2.69616 -0.00002 0.00000 0.00112 0.00112 -2.69504 D64 1.77398 -0.00001 0.00000 -0.00304 -0.00304 1.77094 D65 -2.48951 -0.00001 0.00000 -0.00304 -0.00304 -2.49255 D66 -0.41737 -0.00001 0.00000 -0.00331 -0.00331 -0.42068 D67 0.00006 0.00000 0.00000 -0.00036 -0.00036 -0.00030 D68 2.08961 -0.00001 0.00000 -0.00082 -0.00082 2.08878 D69 -2.15938 -0.00001 0.00000 -0.00104 -0.00104 -2.16042 D70 -2.08947 0.00001 0.00000 0.00004 0.00004 -2.08943 D71 0.00007 0.00000 0.00000 -0.00042 -0.00042 -0.00035 D72 2.03427 0.00000 0.00000 -0.00064 -0.00064 2.03363 D73 2.15951 0.00001 0.00000 0.00030 0.00031 2.15982 D74 -2.03413 0.00000 0.00000 -0.00016 -0.00015 -2.03429 D75 0.00007 0.00000 0.00000 -0.00038 -0.00038 -0.00031 D76 0.45140 0.00001 0.00000 0.00349 0.00349 0.45489 D77 -1.27089 0.00001 0.00000 0.00393 0.00393 -1.26696 D78 -1.77407 0.00001 0.00000 0.00359 0.00359 -1.77049 D79 0.41727 0.00001 0.00000 0.00388 0.00388 0.42115 D80 2.48940 0.00001 0.00000 0.00364 0.00364 2.49304 D81 -0.45135 -0.00001 0.00000 -0.00375 -0.00375 -0.45510 D82 1.27096 -0.00001 0.00000 -0.00432 -0.00432 1.26664 D83 -0.00004 0.00000 0.00000 0.00021 0.00021 0.00017 D84 -2.90000 0.00000 0.00000 0.00004 0.00004 -2.89995 D85 2.89996 0.00000 0.00000 0.00017 0.00017 2.90013 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 -0.15871 0.00000 0.00000 0.00108 0.00108 -0.15762 D88 1.92706 -0.00002 0.00000 0.00094 0.00094 1.92800 D89 -2.24126 0.00000 0.00000 0.00111 0.00111 -2.24015 D90 0.15869 0.00000 0.00000 -0.00095 -0.00095 0.15773 D91 -1.92709 0.00002 0.00000 -0.00078 -0.00078 -1.92787 D92 2.24124 0.00000 0.00000 -0.00101 -0.00101 2.24024 D93 -0.48153 0.00001 0.00000 -0.00123 -0.00123 -0.48275 D94 -1.57736 0.00001 0.00000 0.00132 0.00132 -1.57605 D95 1.57737 -0.00001 0.00000 -0.00134 -0.00134 1.57603 D96 0.48153 -0.00001 0.00000 0.00121 0.00121 0.48274 D97 -2.59368 0.00000 0.00000 -0.00124 -0.00124 -2.59492 D98 2.59367 0.00000 0.00000 0.00131 0.00131 2.59498 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006435 0.001800 NO RMS Displacement 0.001161 0.001200 YES Predicted change in Energy=-3.790346D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720379 -0.694643 -0.978613 2 6 0 -1.195722 -1.364631 0.136162 3 6 0 -1.195504 1.364421 0.135581 4 6 0 0.720115 0.694574 -0.978709 5 1 0 0.440330 -1.344775 -1.790646 6 1 0 0.440327 1.344312 -1.791169 7 6 0 -0.749068 -0.778965 1.460179 8 1 0 -1.438527 -1.141698 2.235188 9 1 0 0.233856 -1.183288 1.725882 10 6 0 -0.749167 0.779194 1.459933 11 1 0 -1.438936 1.142090 2.234582 12 1 0 0.233620 1.183712 1.725812 13 1 0 -1.093246 2.444585 0.041446 14 1 0 -1.093353 -2.444802 0.042245 15 6 0 -2.137921 0.703687 -0.637761 16 1 0 -2.703464 1.244074 -1.394420 17 6 0 -2.137925 -0.704069 -0.637512 18 1 0 -2.703477 -1.244708 -1.393990 19 8 0 1.803683 -1.147849 -0.229496 20 8 0 1.803485 1.148138 -0.229771 21 6 0 2.412302 0.000282 0.354187 22 1 0 2.245427 0.000373 1.440099 23 1 0 3.488931 0.000331 0.138602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315826 0.000000 3 C 3.025191 2.729052 0.000000 4 C 1.389217 3.025507 2.315153 0.000000 5 H 1.077263 2.527776 3.704867 2.212795 0.000000 6 H 2.212694 3.705352 2.527590 1.077279 2.689087 7 C 2.848524 1.515098 2.558899 3.205930 3.507516 8 H 3.897340 2.124750 3.278421 4.284947 4.447323 9 H 2.791017 2.145644 3.326100 3.328307 3.526284 10 C 3.205974 2.558859 1.515128 2.848319 4.061084 11 H 4.284957 3.278135 2.124734 3.897052 5.091031 12 H 3.328524 3.326268 2.145667 2.791123 4.336064 13 H 3.766233 3.811771 1.089070 2.718737 4.479695 14 H 2.719344 1.089068 3.811735 3.766523 2.630919 15 C 3.200216 2.400965 1.386642 2.878314 3.488942 16 H 3.956541 3.379543 2.151588 3.492228 4.091769 17 C 2.878600 1.386601 2.400933 3.200158 2.896139 18 H 3.492549 2.151529 3.379516 3.956546 3.170311 19 O 1.392881 3.029377 3.929364 2.264942 2.081994 20 O 2.264890 3.929778 3.028893 1.392954 3.241780 21 C 2.263157 3.863723 3.863279 2.263217 3.209075 22 H 2.942616 3.924919 3.924589 2.942639 3.937704 23 H 3.065296 4.879456 4.879004 3.065404 3.850360 6 7 8 9 10 6 H 0.000000 7 C 4.061308 0.000000 8 H 5.091355 1.098895 0.000000 9 H 4.336016 1.095543 1.748710 0.000000 10 C 3.507693 1.558158 2.183132 2.210971 0.000000 11 H 4.447380 2.183133 2.283789 2.909362 1.098889 12 H 3.526708 2.210959 2.909137 2.367000 1.095535 13 H 2.630765 3.538720 4.218193 4.214260 2.214503 14 H 4.480063 2.214516 2.574145 2.487476 3.538707 15 C 2.896224 2.920362 3.485461 3.843541 2.516874 16 H 3.170312 4.007628 4.523940 4.925060 3.490375 17 C 3.489151 2.516911 2.988827 3.382400 2.920273 18 H 4.091978 3.490403 3.844691 4.285476 4.007541 19 O 3.241670 3.083442 4.072669 2.507811 3.617278 20 O 2.081981 3.617345 4.672260 3.424012 3.083383 21 C 3.208996 3.438707 4.435219 2.833374 3.438642 22 H 3.937721 3.094313 3.938021 2.351413 3.094276 23 H 3.850232 4.507161 5.475376 3.809976 4.507107 11 12 13 14 15 11 H 0.000000 12 H 1.748720 0.000000 13 H 2.574071 2.487461 0.000000 14 H 4.218005 4.214424 4.889387 0.000000 15 C 2.988500 3.382470 2.140886 3.386223 0.000000 16 H 3.844358 4.285552 2.468955 4.273671 1.088297 17 C 3.485085 3.843598 3.386202 2.140876 1.407756 18 H 4.523539 4.925133 4.273664 2.468905 2.165175 19 O 4.672267 3.424106 4.622898 3.185710 4.373911 20 O 4.072636 2.507996 3.185182 4.623298 3.987314 21 C 4.435273 2.833464 4.285008 4.285482 4.709911 22 H 3.938178 2.351444 4.367738 4.368104 4.901621 23 H 5.475456 3.810075 5.194243 5.194736 5.723539 16 17 18 19 20 16 H 0.000000 17 C 2.165180 0.000000 18 H 2.488782 1.088301 0.000000 19 O 5.233804 3.987441 4.656170 0.000000 20 O 4.655985 4.373973 5.233911 2.295987 0.000000 21 C 5.547586 4.710005 5.547731 1.424538 1.424514 22 H 5.837192 4.901682 5.837289 2.073910 2.073920 23 H 6.499446 5.723638 6.499606 2.072166 2.072170 21 22 23 21 C 0.000000 22 H 1.098659 0.000000 23 H 1.098001 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758560 0.694373 -0.971071 2 6 0 1.194271 1.364539 0.077917 3 6 0 1.193710 -1.364512 0.078412 4 6 0 -0.758464 -0.694844 -0.970632 5 1 0 -0.506093 1.344153 -1.792376 6 1 0 -0.506427 -1.344934 -1.791845 7 6 0 0.792640 0.779445 1.416528 8 1 0 1.507991 1.142388 2.167604 9 1 0 -0.180675 1.184000 1.715207 10 6 0 0.792545 -0.778713 1.416889 11 1 0 1.508108 -1.141401 2.167879 12 1 0 -0.180723 -1.182999 1.716055 13 1 0 1.088194 -2.444700 -0.011783 14 1 0 1.088909 2.444687 -0.012903 15 6 0 2.109476 -0.704202 -0.726658 16 1 0 2.649008 -1.244957 -1.501823 17 6 0 2.109656 0.703554 -0.726961 18 1 0 2.649331 1.243825 -1.502368 19 8 0 -1.815821 1.148012 -0.185877 20 8 0 -1.815905 -1.147976 -0.185259 21 6 0 -2.404462 0.000187 0.418532 22 1 0 -2.200910 0.000494 1.498170 23 1 0 -3.487774 0.000197 0.239529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100539 1.0126941 0.9486281 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 650.5227286666 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\exo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 -0.000191 0.000036 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668964 A.U. after 8 cycles NFock= 8 Conv=0.96D-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 -0.000018174 -0.000031481 0.000019909 2 6 0.000022895 0.000006366 -0.000004857 3 6 0.000001866 -0.000011823 0.000000778 4 6 0.000012665 0.000029176 0.000009581 5 1 0.000006461 -0.000001968 -0.000004928 6 1 -0.000001071 0.000002022 0.000001656 7 6 -0.000007101 -0.000005132 0.000015312 8 1 0.000003638 0.000001548 0.000000849 9 1 0.000007747 -0.000005031 -0.000010181 10 6 -0.000006631 0.000006669 0.000008569 11 1 0.000003266 -0.000001126 0.000001546 12 1 0.000010817 0.000005505 -0.000008217 13 1 0.000000339 -0.000000188 -0.000005713 14 1 -0.000005480 -0.000000898 -0.000002149 15 6 0.000006868 -0.000010127 -0.000001725 16 1 0.000000455 -0.000000572 -0.000001391 17 6 -0.000010380 0.000012738 -0.000005722 18 1 -0.000000281 0.000001155 -0.000000584 19 8 0.000017525 0.000052601 0.000016061 20 8 0.000010991 -0.000051575 0.000018305 21 6 -0.000044960 0.000001011 -0.000039724 22 1 -0.000010329 -0.000000019 -0.000003997 23 1 -0.000001127 0.000001149 -0.000003376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052601 RMS 0.000014867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044868 RMS 0.000006184 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 --- -0.03931 0.00053 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02901 0.03107 0.03312 0.03319 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06154 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11184 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16201 Eigenvalues --- 0.16906 0.18893 0.23008 0.23904 0.25517 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32065 0.33288 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40704 0.40976 0.43197 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 -0.56634 -0.56377 -0.17208 0.17114 0.14884 D21 R2 D11 D13 D58 1 -0.14794 0.13152 -0.11615 0.11503 -0.10623 RFO step: Lambda0=1.118974433D-08 Lambda=-9.19277027D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034539 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37628 -0.00001 0.00000 -0.00179 -0.00179 4.37448 R2 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R3 2.03573 0.00000 0.00000 0.00005 0.00005 2.03578 R4 2.63216 -0.00001 0.00000 0.00018 0.00018 2.63234 R5 2.86312 0.00000 0.00000 0.00010 0.00010 2.86322 R6 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R7 2.62030 0.00001 0.00000 0.00009 0.00009 2.62038 R8 4.37500 -0.00001 0.00000 0.00227 0.00227 4.37727 R9 2.86318 0.00000 0.00000 -0.00008 -0.00008 2.86310 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.62037 0.00000 0.00000 -0.00016 -0.00016 2.62021 R12 2.03576 0.00000 0.00000 -0.00005 -0.00005 2.03571 R13 2.63230 -0.00002 0.00000 -0.00026 -0.00026 2.63204 R14 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R15 2.07028 0.00000 0.00000 -0.00001 -0.00001 2.07027 R16 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R17 4.44353 0.00000 0.00000 -0.00145 -0.00145 4.44208 R18 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R19 2.07026 0.00000 0.00000 0.00004 0.00004 2.07030 R20 4.44359 -0.00001 0.00000 -0.00167 -0.00167 4.44191 R21 2.05658 0.00000 0.00000 0.00001 0.00001 2.05660 R22 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R23 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R24 2.69199 -0.00004 0.00000 -0.00025 -0.00025 2.69174 R25 2.69194 -0.00004 0.00000 -0.00011 -0.00011 2.69183 R26 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R27 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A1 1.86417 0.00000 0.00000 0.00044 0.00044 1.86461 A2 1.54396 0.00000 0.00000 0.00065 0.00065 1.54461 A3 1.86552 0.00001 0.00000 0.00009 0.00010 1.86562 A4 2.21856 0.00000 0.00000 -0.00026 -0.00026 2.21829 A5 1.90240 -0.00001 0.00000 -0.00026 -0.00026 1.90213 A6 1.99459 0.00000 0.00000 -0.00021 -0.00021 1.99438 A7 1.63575 0.00000 0.00000 0.00034 0.00034 1.63610 A8 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A9 1.72724 0.00000 0.00000 0.00039 0.00039 1.72763 A10 2.01645 0.00000 0.00000 -0.00008 -0.00008 2.01636 A11 2.09875 0.00000 0.00000 -0.00013 -0.00013 2.09862 A12 2.08088 0.00000 0.00000 -0.00011 -0.00011 2.08077 A13 1.63604 0.00000 0.00000 -0.00057 -0.00057 1.63547 A14 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A15 1.72750 0.00000 0.00000 -0.00043 -0.00043 1.72707 A16 2.01639 0.00000 0.00000 0.00011 0.00011 2.01650 A17 2.09861 0.00000 0.00000 0.00031 0.00031 2.09892 A18 2.08083 0.00000 0.00000 0.00003 0.00003 2.08087 A19 1.86445 0.00000 0.00000 -0.00047 -0.00047 1.86399 A20 2.21834 0.00000 0.00000 0.00042 0.00042 2.21876 A21 1.90226 -0.00001 0.00000 0.00017 0.00017 1.90243 A22 1.54438 0.00000 0.00000 -0.00069 -0.00069 1.54369 A23 1.86559 0.00001 0.00000 -0.00012 -0.00012 1.86547 A24 1.99446 0.00000 0.00000 0.00022 0.00022 1.99468 A25 1.87943 0.00000 0.00000 -0.00003 -0.00003 1.87940 A26 1.91111 -0.00001 0.00000 -0.00008 -0.00008 1.91103 A27 1.96752 0.00000 0.00000 0.00002 0.00002 1.96754 A28 1.84423 0.00000 0.00000 0.00007 0.00007 1.84430 A29 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A30 1.94890 0.00000 0.00000 0.00001 0.00001 1.94890 A31 2.15589 -0.00001 0.00000 -0.00022 -0.00022 2.15567 A32 1.96754 0.00000 0.00000 -0.00004 -0.00004 1.96750 A33 1.87938 0.00000 0.00000 0.00014 0.00014 1.87952 A34 1.91111 -0.00001 0.00000 -0.00009 -0.00009 1.91101 A35 1.90728 0.00000 0.00000 0.00000 0.00000 1.90727 A36 1.94889 0.00000 0.00000 0.00004 0.00004 1.94892 A37 1.84427 0.00000 0.00000 -0.00003 -0.00003 1.84423 A38 2.15580 -0.00001 0.00000 0.00007 0.00007 2.15588 A39 2.09941 0.00000 0.00000 -0.00007 -0.00007 2.09934 A40 2.06736 0.00000 0.00000 0.00016 0.00016 2.06751 A41 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09052 A42 2.06745 0.00000 0.00000 -0.00014 -0.00014 2.06731 A43 2.09937 0.00000 0.00000 0.00006 0.00006 2.09943 A44 2.09053 0.00000 0.00000 0.00002 0.00002 2.09055 A45 1.86545 0.00001 0.00000 0.00004 0.00004 1.86549 A46 1.86547 0.00000 0.00000 -0.00004 -0.00004 1.86544 A47 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A48 1.91788 0.00000 0.00000 0.00005 0.00005 1.91793 A49 1.91613 0.00000 0.00000 0.00006 0.00006 1.91619 A50 1.91792 0.00000 0.00000 -0.00008 -0.00008 1.91784 A51 1.91616 0.00000 0.00000 -0.00005 -0.00005 1.91611 A52 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A53 1.05485 0.00001 0.00000 0.00044 0.00044 1.05530 A54 1.82350 0.00000 0.00000 0.00032 0.00032 1.82382 A55 1.82357 0.00000 0.00000 0.00010 0.00010 1.82367 D1 -1.13273 0.00000 0.00000 0.00009 0.00009 -1.13264 D2 3.11376 0.00000 0.00000 0.00010 0.00010 3.11386 D3 0.98648 0.00000 0.00000 0.00010 0.00010 0.98657 D4 2.90779 0.00000 0.00000 0.00004 0.00004 2.90783 D5 0.87110 0.00000 0.00000 0.00005 0.00005 0.87115 D6 -1.25619 0.00000 0.00000 0.00005 0.00005 -1.25614 D7 0.90161 -0.00001 0.00000 0.00004 0.00004 0.90165 D8 -1.13508 -0.00001 0.00000 0.00005 0.00005 -1.13503 D9 3.02081 -0.00001 0.00000 0.00005 0.00005 3.02087 D10 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D11 -1.76614 0.00000 0.00000 0.00107 0.00107 -1.76507 D12 2.00987 0.00000 0.00000 -0.00035 -0.00035 2.00952 D13 1.76547 0.00000 0.00000 0.00107 0.00107 1.76654 D14 -0.00069 0.00000 0.00000 0.00218 0.00218 0.00150 D15 -2.50786 0.00001 0.00000 0.00076 0.00076 -2.50710 D16 -2.00968 -0.00001 0.00000 -0.00025 -0.00025 -2.00993 D17 2.50735 0.00000 0.00000 0.00086 0.00087 2.50822 D18 0.00018 0.00000 0.00000 -0.00056 -0.00056 -0.00038 D19 -1.91047 0.00000 0.00000 0.00024 0.00024 -1.91024 D20 0.09834 0.00000 0.00000 0.00066 0.00066 0.09901 D21 2.69553 -0.00001 0.00000 -0.00049 -0.00049 2.69505 D22 -2.95587 0.00000 0.00000 -0.00009 -0.00009 -2.95597 D23 -0.95871 0.00000 0.00000 -0.00007 -0.00007 -0.95878 D24 1.22217 0.00000 0.00000 -0.00011 -0.00011 1.22206 D25 -1.16605 0.00000 0.00000 0.00007 0.00007 -1.16598 D26 0.83111 0.00000 0.00000 0.00010 0.00010 0.83121 D27 3.01199 0.00000 0.00000 0.00006 0.00006 3.01204 D28 1.53605 0.00000 0.00000 -0.00073 -0.00073 1.53533 D29 -2.74997 0.00000 0.00000 -0.00071 -0.00071 -2.75067 D30 -0.56909 0.00000 0.00000 -0.00074 -0.00074 -0.56984 D31 -1.13876 0.00000 0.00000 -0.00013 -0.00013 -1.13889 D32 1.76010 0.00000 0.00000 -0.00040 -0.00040 1.75970 D33 0.60089 0.00000 0.00000 0.00048 0.00048 0.60137 D34 -2.78343 0.00000 0.00000 0.00021 0.00021 -2.78322 D35 -2.99621 0.00000 0.00000 -0.00035 -0.00035 -2.99655 D36 -0.09734 0.00000 0.00000 -0.00062 -0.00062 -0.09796 D37 1.13264 0.00000 0.00000 0.00020 0.00020 1.13284 D38 -2.90789 0.00000 0.00000 0.00030 0.00030 -2.90760 D39 -0.90171 0.00001 0.00000 0.00029 0.00029 -0.90142 D40 -3.11385 0.00000 0.00000 0.00018 0.00018 -3.11367 D41 -0.87120 0.00000 0.00000 0.00028 0.00028 -0.87092 D42 1.13498 0.00001 0.00000 0.00028 0.00028 1.13526 D43 -0.98653 0.00000 0.00000 0.00008 0.00008 -0.98645 D44 1.25612 0.00000 0.00000 0.00018 0.00018 1.25630 D45 -3.02089 0.00000 0.00000 0.00018 0.00018 -3.02071 D46 -1.22206 0.00000 0.00000 -0.00026 -0.00026 -1.22231 D47 2.95600 0.00000 0.00000 -0.00032 -0.00032 2.95568 D48 0.95882 0.00000 0.00000 -0.00031 -0.00031 0.95851 D49 -3.01202 0.00000 0.00000 0.00003 0.00003 -3.01199 D50 1.16603 0.00000 0.00000 -0.00003 -0.00003 1.16600 D51 -0.83115 0.00000 0.00000 -0.00002 -0.00002 -0.83116 D52 0.56965 0.00000 0.00000 -0.00105 -0.00105 0.56860 D53 -1.53548 0.00000 0.00000 -0.00111 -0.00111 -1.53659 D54 2.75052 0.00000 0.00000 -0.00110 -0.00110 2.74943 D55 -1.75987 0.00000 0.00000 -0.00036 -0.00036 -1.76023 D56 1.13882 0.00000 0.00000 -0.00007 -0.00007 1.13875 D57 2.78320 0.00000 0.00000 0.00050 0.00050 2.78370 D58 -0.60129 0.00000 0.00000 0.00079 0.00079 -0.60050 D59 0.09774 0.00000 0.00000 -0.00064 -0.00064 0.09709 D60 2.99643 0.00000 0.00000 -0.00035 -0.00035 2.99607 D61 -0.09863 0.00000 0.00000 0.00022 0.00022 -0.09840 D62 1.91049 0.00000 0.00000 -0.00030 -0.00030 1.91019 D63 -2.69504 0.00000 0.00000 -0.00108 -0.00108 -2.69612 D64 1.77094 0.00000 0.00000 -0.00030 -0.00030 1.77063 D65 -2.49255 0.00000 0.00000 -0.00034 -0.00034 -2.49289 D66 -0.42068 0.00000 0.00000 -0.00027 -0.00027 -0.42096 D67 -0.00030 0.00000 0.00000 0.00097 0.00097 0.00067 D68 2.08878 0.00000 0.00000 0.00111 0.00111 2.08990 D69 -2.16042 0.00001 0.00000 0.00109 0.00109 -2.15933 D70 -2.08943 0.00000 0.00000 0.00098 0.00098 -2.08845 D71 -0.00035 0.00000 0.00000 0.00113 0.00113 0.00078 D72 2.03363 0.00000 0.00000 0.00110 0.00110 2.03474 D73 2.15982 -0.00001 0.00000 0.00088 0.00088 2.16070 D74 -2.03429 0.00000 0.00000 0.00103 0.00103 -2.03326 D75 -0.00031 0.00000 0.00000 0.00101 0.00101 0.00070 D76 0.45489 0.00000 0.00000 -0.00013 -0.00013 0.45476 D77 -1.26696 0.00000 0.00000 -0.00015 -0.00015 -1.26712 D78 -1.77049 0.00000 0.00000 -0.00115 -0.00115 -1.77163 D79 0.42115 0.00000 0.00000 -0.00124 -0.00124 0.41991 D80 2.49304 0.00000 0.00000 -0.00124 -0.00124 2.49180 D81 -0.45510 0.00000 0.00000 0.00080 0.00080 -0.45430 D82 1.26664 0.00000 0.00000 0.00120 0.00120 1.26784 D83 0.00017 0.00000 0.00000 -0.00054 -0.00054 -0.00037 D84 -2.89995 0.00000 0.00000 -0.00028 -0.00028 -2.90024 D85 2.90013 0.00000 0.00000 -0.00026 -0.00026 2.89987 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 -0.15762 0.00000 0.00000 -0.00053 -0.00053 -0.15815 D88 1.92800 0.00000 0.00000 -0.00058 -0.00058 1.92742 D89 -2.24015 0.00000 0.00000 -0.00051 -0.00051 -2.24066 D90 0.15773 0.00000 0.00000 0.00019 0.00019 0.15792 D91 -1.92787 0.00000 0.00000 0.00016 0.00016 -1.92771 D92 2.24024 0.00000 0.00000 0.00024 0.00024 2.24048 D93 -0.48275 0.00000 0.00000 0.00028 0.00028 -0.48247 D94 -1.57605 -0.00001 0.00000 -0.00025 -0.00025 -1.57629 D95 1.57603 0.00001 0.00000 0.00029 0.00029 1.57632 D96 0.48274 0.00000 0.00000 -0.00024 -0.00024 0.48250 D97 -2.59492 0.00000 0.00000 0.00018 0.00018 -2.59474 D98 2.59498 0.00000 0.00000 -0.00035 -0.00035 2.59462 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001506 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-4.036888D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3158 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0773 -DE/DX = 0.0 ! ! R4 R(1,19) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,4) 2.3152 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3866 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0773 -DE/DX = 0.0 ! ! R13 R(4,20) 1.393 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0955 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5582 -DE/DX = 0.0 ! ! R17 R(9,22) 2.3514 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0989 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0955 -DE/DX = 0.0 ! ! R20 R(12,22) 2.3514 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4078 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0883 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.8091 -DE/DX = 0.0 ! ! A2 A(2,1,5) 88.4623 -DE/DX = 0.0 ! ! A3 A(2,1,19) 106.8864 -DE/DX = 0.0 ! ! A4 A(4,1,5) 127.1139 -DE/DX = 0.0 ! ! A5 A(4,1,19) 108.9994 -DE/DX = 0.0 ! ! A6 A(5,1,19) 114.2818 -DE/DX = 0.0 ! ! A7 A(1,2,7) 93.7218 -DE/DX = 0.0 ! ! A8 A(1,2,14) 99.6518 -DE/DX = 0.0 ! ! A9 A(1,2,17) 98.9636 -DE/DX = 0.0 ! ! A10 A(7,2,14) 115.5339 -DE/DX = 0.0 ! ! A11 A(7,2,17) 120.2494 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.2257 -DE/DX = 0.0 ! ! A13 A(4,3,10) 93.7381 -DE/DX = 0.0 ! ! A14 A(4,3,13) 99.6525 -DE/DX = 0.0 ! ! A15 A(4,3,15) 98.9782 -DE/DX = 0.0 ! ! A16 A(10,3,13) 115.5304 -DE/DX = 0.0 ! ! A17 A(10,3,15) 120.2416 -DE/DX = 0.0 ! ! A18 A(13,3,15) 119.2231 -DE/DX = 0.0 ! ! A19 A(1,4,3) 106.8254 -DE/DX = 0.0 ! ! A20 A(1,4,6) 127.1016 -DE/DX = 0.0 ! ! A21 A(1,4,20) 108.9915 -DE/DX = 0.0 ! ! A22 A(3,4,6) 88.4865 -DE/DX = 0.0 ! ! A23 A(3,4,20) 106.8904 -DE/DX = 0.0 ! ! A24 A(6,4,20) 114.274 -DE/DX = 0.0 ! ! A25 A(2,7,8) 107.6834 -DE/DX = 0.0 ! ! A26 A(2,7,9) 109.4983 -DE/DX = 0.0 ! ! A27 A(2,7,10) 112.7305 -DE/DX = 0.0 ! ! A28 A(8,7,9) 105.6668 -DE/DX = 0.0 ! ! A29 A(8,7,10) 109.2786 -DE/DX = 0.0 ! ! A30 A(9,7,10) 111.6636 -DE/DX = 0.0 ! ! A31 A(7,9,22) 123.5234 -DE/DX = 0.0 ! ! A32 A(3,10,7) 112.7315 -DE/DX = 0.0 ! ! A33 A(3,10,11) 107.6805 -DE/DX = 0.0 ! ! A34 A(3,10,12) 109.4985 -DE/DX = 0.0 ! ! A35 A(7,10,11) 109.279 -DE/DX = 0.0 ! ! A36 A(7,10,12) 111.6631 -DE/DX = 0.0 ! ! A37 A(11,10,12) 105.6687 -DE/DX = 0.0 ! ! A38 A(10,12,22) 123.5184 -DE/DX = 0.0 ! ! A39 A(3,15,16) 120.2873 -DE/DX = 0.0 ! ! A40 A(3,15,17) 118.4507 -DE/DX = 0.0 ! ! A41 A(16,15,17) 119.7796 -DE/DX = 0.0 ! ! A42 A(2,17,15) 118.4561 -DE/DX = 0.0 ! ! A43 A(2,17,18) 120.2849 -DE/DX = 0.0 ! ! A44 A(15,17,18) 119.7788 -DE/DX = 0.0 ! ! A45 A(1,19,21) 106.8823 -DE/DX = 0.0 ! ! A46 A(4,20,21) 106.8837 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3902 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8863 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7862 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8888 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7881 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0597 -DE/DX = 0.0 ! ! A53 A(9,22,12) 60.4386 -DE/DX = 0.0 ! ! A54 A(9,22,21) 104.4788 -DE/DX = 0.0 ! ! A55 A(12,22,21) 104.4828 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -64.9007 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.4056 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 56.5209 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 166.604 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 49.9102 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -71.9744 -DE/DX = 0.0 ! ! D7 D(19,1,2,7) 51.6582 -DE/DX = 0.0 ! ! D8 D(19,1,2,14) -65.0355 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 173.0798 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0008 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -101.1925 -DE/DX = 0.0 ! ! D12 D(2,1,4,20) 115.1568 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 101.1539 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -0.0394 -DE/DX = 0.0 ! ! D15 D(5,1,4,20) -143.6901 -DE/DX = 0.0 ! ! D16 D(19,1,4,3) -115.146 -DE/DX = 0.0 ! ! D17 D(19,1,4,6) 143.6607 -DE/DX = 0.0 ! ! D18 D(19,1,4,20) 0.0101 -DE/DX = 0.0 ! ! D19 D(2,1,19,21) -109.4621 -DE/DX = 0.0 ! ! D20 D(4,1,19,21) 5.6348 -DE/DX = 0.0 ! ! D21 D(5,1,19,21) 154.4426 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -169.3591 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) -54.9298 -DE/DX = 0.0 ! ! D24 D(1,2,7,10) 70.025 -DE/DX = 0.0 ! ! D25 D(14,2,7,8) -66.81 -DE/DX = 0.0 ! ! D26 D(14,2,7,9) 47.6193 -DE/DX = 0.0 ! ! D27 D(14,2,7,10) 172.5741 -DE/DX = 0.0 ! ! D28 D(17,2,7,8) 88.0094 -DE/DX = 0.0 ! ! D29 D(17,2,7,9) -157.5614 -DE/DX = 0.0 ! ! D30 D(17,2,7,10) -32.6066 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -65.2462 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 100.8465 -DE/DX = 0.0 ! ! D33 D(7,2,17,15) 34.4287 -DE/DX = 0.0 ! ! D34 D(7,2,17,18) -159.4786 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) -171.6699 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) -5.5772 -DE/DX = 0.0 ! ! D37 D(10,3,4,1) 64.8956 -DE/DX = 0.0 ! ! D38 D(10,3,4,6) -166.61 -DE/DX = 0.0 ! ! D39 D(10,3,4,20) -51.6642 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -178.4106 -DE/DX = 0.0 ! ! D41 D(13,3,4,6) -49.9162 -DE/DX = 0.0 ! ! D42 D(13,3,4,20) 65.0297 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -56.5242 -DE/DX = 0.0 ! ! D44 D(15,3,4,6) 71.9702 -DE/DX = 0.0 ! ! D45 D(15,3,4,20) -173.084 -DE/DX = 0.0 ! ! D46 D(4,3,10,7) -70.0187 -DE/DX = 0.0 ! ! D47 D(4,3,10,11) 169.3661 -DE/DX = 0.0 ! ! D48 D(4,3,10,12) 54.9362 -DE/DX = 0.0 ! ! D49 D(13,3,10,7) -172.5761 -DE/DX = 0.0 ! ! D50 D(13,3,10,11) 66.8087 -DE/DX = 0.0 ! ! D51 D(13,3,10,12) -47.6212 -DE/DX = 0.0 ! ! D52 D(15,3,10,7) 32.6384 -DE/DX = 0.0 ! ! D53 D(15,3,10,11) -87.9767 -DE/DX = 0.0 ! ! D54 D(15,3,10,12) 157.5934 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -100.8329 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 65.2497 -DE/DX = 0.0 ! ! D57 D(10,3,15,16) 159.4659 -DE/DX = 0.0 ! ! D58 D(10,3,15,17) -34.4514 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) 5.5999 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) 171.6826 -DE/DX = 0.0 ! ! D61 D(1,4,20,21) -5.6508 -DE/DX = 0.0 ! ! D62 D(3,4,20,21) 109.4632 -DE/DX = 0.0 ! ! D63 D(6,4,20,21) -154.4144 -DE/DX = 0.0 ! ! D64 D(2,7,9,22) 101.4672 -DE/DX = 0.0 ! ! D65 D(8,7,9,22) -142.8125 -DE/DX = 0.0 ! ! D66 D(10,7,9,22) -24.1033 -DE/DX = 0.0 ! ! D67 D(2,7,10,3) -0.0172 -DE/DX = 0.0 ! ! D68 D(2,7,10,11) 119.6784 -DE/DX = 0.0 ! ! D69 D(2,7,10,12) -123.7832 -DE/DX = 0.0 ! ! D70 D(8,7,10,3) -119.7155 -DE/DX = 0.0 ! ! D71 D(8,7,10,11) -0.0199 -DE/DX = 0.0 ! ! D72 D(8,7,10,12) 116.5185 -DE/DX = 0.0 ! ! D73 D(9,7,10,3) 123.7483 -DE/DX = 0.0 ! ! D74 D(9,7,10,11) -116.5561 -DE/DX = 0.0 ! ! D75 D(9,7,10,12) -0.0177 -DE/DX = 0.0 ! ! D76 D(7,9,22,12) 26.0633 -DE/DX = 0.0 ! ! D77 D(7,9,22,21) -72.5917 -DE/DX = 0.0 ! ! D78 D(3,10,12,22) -101.4414 -DE/DX = 0.0 ! ! D79 D(7,10,12,22) 24.1301 -DE/DX = 0.0 ! ! D80 D(11,10,12,22) 142.8407 -DE/DX = 0.0 ! ! D81 D(10,12,22,9) -26.0752 -DE/DX = 0.0 ! ! D82 D(10,12,22,21) 72.5732 -DE/DX = 0.0 ! ! D83 D(3,15,17,2) 0.0098 -DE/DX = 0.0 ! ! D84 D(3,15,17,18) -166.1551 -DE/DX = 0.0 ! ! D85 D(16,15,17,2) 166.165 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) 0.0001 -DE/DX = 0.0 ! ! D87 D(1,19,21,20) -9.0312 -DE/DX = 0.0 ! ! D88 D(1,19,21,22) 110.4664 -DE/DX = 0.0 ! ! D89 D(1,19,21,23) -128.3512 -DE/DX = 0.0 ! ! D90 D(4,20,21,19) 9.0374 -DE/DX = 0.0 ! ! D91 D(4,20,21,22) -110.4586 -DE/DX = 0.0 ! ! D92 D(4,20,21,23) 128.3562 -DE/DX = 0.0 ! ! D93 D(19,21,22,9) -27.6598 -DE/DX = 0.0 ! ! D94 D(19,21,22,12) -90.3008 -DE/DX = 0.0 ! ! D95 D(20,21,22,9) 90.3001 -DE/DX = 0.0 ! ! D96 D(20,21,22,12) 27.659 -DE/DX = 0.0 ! ! D97 D(23,21,22,9) -148.6778 -DE/DX = 0.0 ! ! D98 D(23,21,22,12) 148.6811 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720379 -0.694643 -0.978613 2 6 0 -1.195722 -1.364631 0.136162 3 6 0 -1.195504 1.364421 0.135581 4 6 0 0.720115 0.694574 -0.978709 5 1 0 0.440330 -1.344775 -1.790646 6 1 0 0.440327 1.344312 -1.791169 7 6 0 -0.749068 -0.778965 1.460179 8 1 0 -1.438527 -1.141698 2.235188 9 1 0 0.233856 -1.183288 1.725882 10 6 0 -0.749167 0.779194 1.459933 11 1 0 -1.438936 1.142090 2.234582 12 1 0 0.233620 1.183712 1.725812 13 1 0 -1.093246 2.444585 0.041446 14 1 0 -1.093353 -2.444802 0.042245 15 6 0 -2.137921 0.703687 -0.637761 16 1 0 -2.703464 1.244074 -1.394420 17 6 0 -2.137925 -0.704069 -0.637512 18 1 0 -2.703477 -1.244708 -1.393990 19 8 0 1.803683 -1.147849 -0.229496 20 8 0 1.803485 1.148138 -0.229771 21 6 0 2.412302 0.000282 0.354187 22 1 0 2.245427 0.000373 1.440099 23 1 0 3.488931 0.000331 0.138602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315826 0.000000 3 C 3.025191 2.729052 0.000000 4 C 1.389217 3.025507 2.315153 0.000000 5 H 1.077263 2.527776 3.704867 2.212795 0.000000 6 H 2.212694 3.705352 2.527590 1.077279 2.689087 7 C 2.848524 1.515098 2.558899 3.205930 3.507516 8 H 3.897340 2.124750 3.278421 4.284947 4.447323 9 H 2.791017 2.145644 3.326100 3.328307 3.526284 10 C 3.205974 2.558859 1.515128 2.848319 4.061084 11 H 4.284957 3.278135 2.124734 3.897052 5.091031 12 H 3.328524 3.326268 2.145667 2.791123 4.336064 13 H 3.766233 3.811771 1.089070 2.718737 4.479695 14 H 2.719344 1.089068 3.811735 3.766523 2.630919 15 C 3.200216 2.400965 1.386642 2.878314 3.488942 16 H 3.956541 3.379543 2.151588 3.492228 4.091769 17 C 2.878600 1.386601 2.400933 3.200158 2.896139 18 H 3.492549 2.151529 3.379516 3.956546 3.170311 19 O 1.392881 3.029377 3.929364 2.264942 2.081994 20 O 2.264890 3.929778 3.028893 1.392954 3.241780 21 C 2.263157 3.863723 3.863279 2.263217 3.209075 22 H 2.942616 3.924919 3.924589 2.942639 3.937704 23 H 3.065296 4.879456 4.879004 3.065404 3.850360 6 7 8 9 10 6 H 0.000000 7 C 4.061308 0.000000 8 H 5.091355 1.098895 0.000000 9 H 4.336016 1.095543 1.748710 0.000000 10 C 3.507693 1.558158 2.183132 2.210971 0.000000 11 H 4.447380 2.183133 2.283789 2.909362 1.098889 12 H 3.526708 2.210959 2.909137 2.367000 1.095535 13 H 2.630765 3.538720 4.218193 4.214260 2.214503 14 H 4.480063 2.214516 2.574145 2.487476 3.538707 15 C 2.896224 2.920362 3.485461 3.843541 2.516874 16 H 3.170312 4.007628 4.523940 4.925060 3.490375 17 C 3.489151 2.516911 2.988827 3.382400 2.920273 18 H 4.091978 3.490403 3.844691 4.285476 4.007541 19 O 3.241670 3.083442 4.072669 2.507811 3.617278 20 O 2.081981 3.617345 4.672260 3.424012 3.083383 21 C 3.208996 3.438707 4.435219 2.833374 3.438642 22 H 3.937721 3.094313 3.938021 2.351413 3.094276 23 H 3.850232 4.507161 5.475376 3.809976 4.507107 11 12 13 14 15 11 H 0.000000 12 H 1.748720 0.000000 13 H 2.574071 2.487461 0.000000 14 H 4.218005 4.214424 4.889387 0.000000 15 C 2.988500 3.382470 2.140886 3.386223 0.000000 16 H 3.844358 4.285552 2.468955 4.273671 1.088297 17 C 3.485085 3.843598 3.386202 2.140876 1.407756 18 H 4.523539 4.925133 4.273664 2.468905 2.165175 19 O 4.672267 3.424106 4.622898 3.185710 4.373911 20 O 4.072636 2.507996 3.185182 4.623298 3.987314 21 C 4.435273 2.833464 4.285008 4.285482 4.709911 22 H 3.938178 2.351444 4.367738 4.368104 4.901621 23 H 5.475456 3.810075 5.194243 5.194736 5.723539 16 17 18 19 20 16 H 0.000000 17 C 2.165180 0.000000 18 H 2.488782 1.088301 0.000000 19 O 5.233804 3.987441 4.656170 0.000000 20 O 4.655985 4.373973 5.233911 2.295987 0.000000 21 C 5.547586 4.710005 5.547731 1.424538 1.424514 22 H 5.837192 4.901682 5.837289 2.073910 2.073920 23 H 6.499446 5.723638 6.499606 2.072166 2.072170 21 22 23 21 C 0.000000 22 H 1.098659 0.000000 23 H 1.098001 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758560 0.694373 -0.971071 2 6 0 1.194271 1.364539 0.077917 3 6 0 1.193710 -1.364512 0.078412 4 6 0 -0.758464 -0.694844 -0.970632 5 1 0 -0.506093 1.344153 -1.792376 6 1 0 -0.506427 -1.344934 -1.791845 7 6 0 0.792640 0.779445 1.416528 8 1 0 1.507991 1.142388 2.167604 9 1 0 -0.180675 1.184000 1.715207 10 6 0 0.792545 -0.778713 1.416889 11 1 0 1.508108 -1.141401 2.167879 12 1 0 -0.180723 -1.182999 1.716055 13 1 0 1.088194 -2.444700 -0.011783 14 1 0 1.088909 2.444687 -0.012903 15 6 0 2.109476 -0.704202 -0.726658 16 1 0 2.649008 -1.244957 -1.501823 17 6 0 2.109656 0.703554 -0.726961 18 1 0 2.649331 1.243825 -1.502368 19 8 0 -1.815821 1.148012 -0.185877 20 8 0 -1.815905 -1.147976 -0.185259 21 6 0 -2.404462 0.000187 0.418532 22 1 0 -2.200910 0.000494 1.498170 23 1 0 -3.487774 0.000197 0.239529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100539 1.0126941 0.9486281 ********************************************************************** 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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00001 -0.00001 -0.00012 0.70425 -0.70015 2 2S 0.00030 0.00008 -0.00038 0.03471 -0.03549 3 2PX -0.00026 0.00002 -0.00006 -0.00041 0.00036 4 2PY 0.00015 0.00003 0.00014 0.00024 0.00010 5 2PZ 0.00021 -0.00002 0.00002 0.00061 -0.00067 6 3S -0.00226 0.00010 0.00089 -0.00722 0.01897 7 3PX 0.00106 -0.00031 -0.00066 -0.00005 -0.00024 8 3PY -0.00064 -0.00010 -0.00057 -0.00046 -0.00480 9 3PZ -0.00090 0.00036 0.00080 -0.00081 0.00264 10 4XX 0.00012 -0.00003 0.00007 -0.00641 0.00609 11 4YY 0.00011 -0.00010 -0.00003 -0.00647 0.00587 12 4ZZ 0.00006 -0.00003 -0.00003 -0.00637 0.00602 13 4XY -0.00007 -0.00003 0.00004 -0.00009 -0.00002 14 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 15 4YZ 0.00007 0.00003 0.00000 -0.00007 0.00001 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 17 2S -0.00015 0.00002 0.00012 -0.00041 0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00110 -0.00032 -0.00079 0.00149 -0.00368 22 3PX 0.00007 0.00010 0.00019 -0.00090 0.00075 23 3PY -0.00045 0.00019 0.00067 -0.00037 0.00137 24 3PZ -0.00014 -0.00019 -0.00037 0.00000 0.00002 25 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 27 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 30 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 32 2S 0.00005 -0.00014 0.00012 -0.00041 -0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S -0.00049 0.00104 -0.00079 0.00147 0.00369 37 3PX 0.00009 0.00009 0.00019 -0.00090 -0.00076 38 3PY -0.00026 0.00041 -0.00067 0.00036 0.00137 39 3PZ -0.00016 -0.00017 -0.00037 0.00000 -0.00002 40 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00000 -0.00002 0.00004 -0.00020 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 45 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 46 4 C 1S -0.00001 0.00001 -0.00012 0.69981 0.70459 47 2S 0.00004 0.00031 -0.00038 0.03449 0.03571 48 2PX 0.00006 -0.00026 -0.00006 -0.00041 -0.00036 49 2PY -0.00001 -0.00015 -0.00014 -0.00024 0.00010 50 2PZ -0.00005 0.00020 0.00002 0.00060 0.00067 51 3S 0.00045 -0.00221 0.00089 -0.00710 -0.01902 52 3PX -0.00047 0.00100 -0.00066 -0.00005 0.00024 53 3PY 0.00001 0.00064 0.00057 0.00049 -0.00480 54 3PZ 0.00049 -0.00083 0.00080 -0.00079 -0.00265 55 4XX -0.00004 0.00012 0.00007 -0.00637 -0.00613 56 4YY -0.00012 0.00009 -0.00003 -0.00643 -0.00591 57 4ZZ -0.00004 0.00005 -0.00003 -0.00633 -0.00606 58 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 59 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 60 4YZ -0.00002 -0.00007 0.00000 0.00007 0.00001 61 5 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 62 2S 0.00003 0.00012 0.00039 0.00140 -0.00070 63 6 H 1S 0.00004 0.00011 0.00006 -0.00026 -0.00012 64 2S 0.00011 0.00004 0.00039 0.00139 0.00071 65 7 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 66 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 67 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 68 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 69 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 70 3S -0.00006 0.00049 0.00051 -0.00023 -0.00029 71 3PX -0.00011 -0.00006 -0.00001 -0.00054 0.00141 72 3PY 0.00019 -0.00006 0.00001 -0.00019 0.00084 73 3PZ 0.00040 -0.00023 -0.00041 -0.00027 0.00056 74 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 75 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 76 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 77 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 78 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 79 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 80 8 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 81 2S -0.00011 0.00005 0.00012 0.00049 -0.00082 82 9 H 1S 0.00010 -0.00003 -0.00007 -0.00005 0.00018 83 2S -0.00044 -0.00004 0.00010 -0.00027 0.00023 84 10 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 85 2S -0.00005 -0.00002 -0.00005 -0.00012 -0.00029 86 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 87 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 88 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 89 3S 0.00050 0.00001 0.00051 -0.00023 0.00028 90 3PX -0.00004 -0.00011 -0.00002 -0.00054 -0.00141 91 3PY 0.00009 -0.00018 -0.00001 0.00019 0.00084 92 3PZ -0.00029 0.00036 -0.00041 -0.00026 -0.00056 93 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 94 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 95 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 96 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 97 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 98 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 99 11 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 100 2S 0.00007 -0.00010 0.00012 0.00049 0.00083 101 12 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 102 2S 0.00002 -0.00044 0.00010 -0.00027 -0.00023 103 13 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 104 2S -0.00006 0.00008 -0.00025 -0.00007 0.00001 105 14 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 106 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 107 15 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 108 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 109 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 110 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 111 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 112 3S 0.00048 -0.00107 0.00019 0.00041 -0.00110 113 3PX -0.00021 0.00042 -0.00024 0.00002 0.00054 114 3PY 0.00026 -0.00008 0.00025 -0.00017 -0.00035 115 3PZ 0.00017 -0.00023 0.00019 -0.00007 -0.00056 116 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 117 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 118 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 119 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 120 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 121 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 122 16 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 123 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 124 17 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 125 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 126 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 127 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 128 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 129 3S -0.00113 0.00031 0.00019 0.00040 0.00110 130 3PX 0.00044 -0.00014 -0.00024 0.00002 -0.00054 131 3PY 0.00012 -0.00024 -0.00025 0.00017 -0.00035 132 3PZ -0.00025 0.00013 0.00019 -0.00007 0.00056 133 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 134 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 135 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 136 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 137 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 138 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 139 18 H 1S 0.00001 0.00001 0.00003 0.00001 0.00002 140 2S -0.00007 0.00007 0.00012 -0.00020 0.00028 141 19 O 1S 0.98973 0.07679 -0.00007 -0.00003 0.00014 142 2S 0.02565 0.00206 0.00001 0.00009 0.00035 143 2PX 0.00026 0.00002 0.00009 -0.00008 0.00006 144 2PY -0.00088 -0.00005 0.00000 -0.00004 -0.00003 145 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00002 146 3S 0.01317 0.00083 0.00114 0.00001 -0.00351 147 3PX 0.00036 -0.00008 -0.00053 0.00028 -0.00045 148 3PY -0.00037 -0.00012 0.00039 0.00072 0.00032 149 3PZ -0.00015 -0.00001 0.00039 -0.00014 -0.00008 150 4XX -0.00820 -0.00061 -0.00010 -0.00015 0.00038 151 4YY -0.00827 -0.00068 -0.00050 -0.00004 0.00038 152 4ZZ -0.00820 -0.00062 -0.00002 -0.00008 0.00034 153 4XY -0.00001 0.00001 -0.00016 0.00009 -0.00017 154 4XZ 0.00004 0.00002 0.00020 0.00032 -0.00037 155 4YZ 0.00002 0.00000 0.00020 -0.00004 0.00013 156 20 O 1S -0.07677 0.98973 -0.00007 -0.00003 -0.00014 157 2S -0.00193 0.02566 0.00001 0.00009 -0.00035 158 2PX -0.00002 0.00026 0.00009 -0.00008 -0.00006 159 2PY -0.00009 0.00088 0.00000 0.00004 -0.00003 160 2PZ 0.00003 -0.00009 -0.00006 0.00006 0.00002 161 3S -0.00121 0.01314 0.00114 -0.00001 0.00352 162 3PX -0.00013 0.00035 -0.00053 0.00028 0.00045 163 3PY 0.00007 0.00039 -0.00039 -0.00072 0.00031 164 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00008 165 4XX 0.00066 -0.00819 -0.00010 -0.00015 -0.00038 166 4YY 0.00060 -0.00828 -0.00050 -0.00004 -0.00038 167 4ZZ 0.00066 -0.00820 -0.00002 -0.00008 -0.00034 168 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 169 4XZ 0.00002 0.00004 0.00020 0.00032 0.00038 170 4YZ 0.00000 -0.00002 -0.00020 0.00004 0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00023 0.00027 0.04864 -0.00058 0.00000 173 2PX 0.00010 0.00012 0.00077 0.00008 0.00000 174 2PY 0.00032 -0.00027 0.00000 0.00000 0.00008 175 2PZ -0.00013 -0.00016 -0.00066 -0.00010 0.00000 176 3S -0.00186 -0.00217 -0.01350 0.00274 0.00001 177 3PX -0.00028 -0.00032 -0.00060 0.00136 0.00000 178 3PY -0.00086 0.00074 0.00000 0.00000 0.00025 179 3PZ 0.00038 0.00044 -0.00001 -0.00099 0.00000 180 4XX 0.00005 0.00006 -0.00875 0.00007 0.00000 181 4YY 0.00025 0.00030 -0.00875 0.00003 0.00000 182 4ZZ 0.00007 0.00008 -0.00878 0.00002 0.00000 183 4XY 0.00010 -0.00009 0.00000 0.00000 -0.00002 184 4XZ -0.00006 -0.00007 -0.00006 -0.00025 0.00000 185 4YZ -0.00013 0.00011 0.00000 0.00000 0.00003 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142 2S 0.89932 143 2PX 0.93693 144 2PY 0.96356 145 2PZ 1.01236 146 3S 1.00628 147 3PX 0.52120 148 3PY 0.55964 149 3PZ 0.56880 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93691 159 2PY 0.96348 160 2PZ 1.01245 161 3S 1.00629 162 3PX 0.52120 163 3PY 0.55959 164 3PZ 0.56890 165 4XX 0.00128 166 4YY -0.00121 167 4ZZ -0.00485 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70993 173 2PX 0.72993 174 2PY 0.53053 175 2PZ 0.72498 176 3S 0.45538 177 3PX 0.24757 178 3PY 0.09851 179 3PZ 0.23709 180 4XX 0.01406 181 4YY 0.00334 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01935 186 22 H 1S 0.54160 187 2S 0.31780 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923673 0.109661 -0.006327 0.490186 0.381022 -0.042180 2 C 0.109661 4.999247 -0.022705 -0.006322 -0.018625 0.001042 3 C -0.006327 -0.022705 4.999334 0.109738 0.001041 -0.018656 4 C 0.490186 -0.006322 0.109738 4.923749 -0.042183 0.381024 5 H 0.381022 -0.018625 0.001041 -0.042183 0.540698 -0.000192 6 H -0.042180 0.001042 -0.018656 0.381024 -0.000192 0.540748 7 C -0.004110 0.374494 -0.033024 -0.014413 0.000460 0.000286 8 H 0.002064 -0.039442 0.002386 0.000341 -0.000059 0.000003 9 H -0.010507 -0.033807 0.001387 0.000554 0.000522 -0.000050 10 C -0.014426 -0.033028 0.374472 -0.004137 0.000286 0.000463 11 H 0.000341 0.002382 -0.039439 0.002065 0.000003 -0.000059 12 H 0.000554 0.001390 -0.033809 -0.010495 -0.000050 0.000522 13 H 0.001101 0.000137 0.361914 -0.008912 -0.000034 -0.000381 14 H -0.008902 0.361916 0.000137 0.001099 -0.000379 -0.000034 15 C -0.022847 -0.043958 0.553317 -0.016934 0.002109 -0.004216 16 H -0.000074 0.006076 -0.052128 0.000631 0.000020 0.000298 17 C -0.016869 0.553426 -0.043942 -0.022830 -0.004214 0.002107 18 H 0.000632 -0.052126 0.006076 -0.000074 0.000297 0.000020 19 O 0.230648 -0.010797 -0.000389 -0.039162 -0.036732 0.002500 20 O -0.039160 -0.000388 -0.010803 0.230610 0.002501 -0.036736 21 C -0.058168 0.000261 0.000261 -0.058173 0.005649 0.005648 22 H 0.004886 0.000713 0.000713 0.004883 -0.000393 -0.000394 23 H 0.003979 -0.000074 -0.000074 0.003982 0.000082 0.000082 7 8 9 10 11 12 1 C -0.004110 0.002064 -0.010507 -0.014426 0.000341 0.000554 2 C 0.374494 -0.039442 -0.033807 -0.033028 0.002382 0.001390 3 C -0.033024 0.002386 0.001387 0.374472 -0.039439 -0.033809 4 C -0.014413 0.000341 0.000554 -0.004137 0.002065 -0.010495 5 H 0.000460 -0.000059 0.000522 0.000286 0.000003 -0.000050 6 H 0.000286 0.000003 -0.000050 0.000463 -0.000059 0.000522 7 C 5.060540 0.375830 0.352746 0.333676 -0.034060 -0.027675 8 H 0.375830 0.602111 -0.042577 -0.034066 -0.012450 0.004405 9 H 0.352746 -0.042577 0.605950 -0.027672 0.004406 -0.012410 10 C 0.333676 -0.034066 -0.027672 5.060556 0.375824 0.352755 11 H -0.034060 -0.012450 0.004406 0.375824 0.602102 -0.042569 12 H -0.027675 0.004405 -0.012410 0.352755 -0.042569 0.605936 13 H 0.005215 -0.000112 -0.000156 -0.051196 -0.000656 -0.000666 14 H -0.051199 -0.000656 -0.000666 0.005215 -0.000112 -0.000156 15 C -0.031228 0.001687 0.001074 -0.023520 -0.005869 0.003495 16 H -0.000155 -0.000001 0.000017 0.005697 -0.000050 -0.000199 17 C -0.023528 -0.005864 0.003493 -0.031230 0.001690 0.001073 18 H 0.005698 -0.000050 -0.000199 -0.000156 -0.000001 0.000017 19 O -0.004494 0.000029 0.013076 0.000321 -0.000028 0.000123 20 O 0.000319 -0.000028 0.000123 -0.004490 0.000029 0.013067 21 C -0.000445 -0.000014 -0.000290 -0.000444 -0.000014 -0.000290 22 H 0.000523 0.000088 -0.001800 0.000521 0.000088 -0.001798 23 H 0.000065 -0.000002 0.000259 0.000065 -0.000002 0.000258 13 14 15 16 17 18 1 C 0.001101 -0.008902 -0.022847 -0.000074 -0.016869 0.000632 2 C 0.000137 0.361916 -0.043958 0.006076 0.553426 -0.052126 3 C 0.361914 0.000137 0.553317 -0.052128 -0.043942 0.006076 4 C -0.008912 0.001099 -0.016934 0.000631 -0.022830 -0.000074 5 H -0.000034 -0.000379 0.002109 0.000020 -0.004214 0.000297 6 H -0.000381 -0.000034 -0.004216 0.000298 0.002107 0.000020 7 C 0.005215 -0.051199 -0.031228 -0.000155 -0.023528 0.005698 8 H -0.000112 -0.000656 0.001687 -0.000001 -0.005864 -0.000050 9 H -0.000156 -0.000666 0.001074 0.000017 0.003493 -0.000199 10 C -0.051196 0.005215 -0.023520 0.005697 -0.031230 -0.000156 11 H -0.000656 -0.000112 -0.005869 -0.000050 0.001690 -0.000001 12 H -0.000666 -0.000156 0.003495 -0.000199 0.001073 0.000017 13 H 0.613631 -0.000004 -0.042416 -0.007993 0.007379 -0.000145 14 H -0.000004 0.613630 0.007379 -0.000145 -0.042415 -0.007994 15 C -0.042416 0.007379 4.906378 0.367134 0.509959 -0.051753 16 H -0.007993 -0.000145 0.367134 0.624212 -0.051745 -0.007408 17 C 0.007379 -0.042415 0.509959 -0.051745 4.906171 0.367129 18 H -0.000145 -0.007994 -0.051753 -0.007408 0.367129 0.624221 19 O -0.000011 0.000524 0.000474 0.000001 0.000579 -0.000014 20 O 0.000524 -0.000011 0.000581 -0.000014 0.000474 0.000001 21 C -0.000038 -0.000038 -0.000126 0.000000 -0.000126 0.000000 22 H 0.000009 0.000009 -0.000061 0.000000 -0.000061 0.000000 23 H 0.000000 0.000000 0.000006 0.000000 0.000006 0.000000 19 20 21 22 23 1 C 0.230648 -0.039160 -0.058168 0.004886 0.003979 2 C -0.010797 -0.000388 0.000261 0.000713 -0.000074 3 C -0.000389 -0.010803 0.000261 0.000713 -0.000074 4 C -0.039162 0.230610 -0.058173 0.004883 0.003982 5 H -0.036732 0.002501 0.005649 -0.000393 0.000082 6 H 0.002500 -0.036736 0.005648 -0.000394 0.000082 7 C -0.004494 0.000319 -0.000445 0.000523 0.000065 8 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 9 H 0.013076 0.000123 -0.000290 -0.001800 0.000259 10 C 0.000321 -0.004490 -0.000444 0.000521 0.000065 11 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 12 H 0.000123 0.013067 -0.000290 -0.001798 0.000258 13 H -0.000011 0.000524 -0.000038 0.000009 0.000000 14 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 15 C 0.000474 0.000581 -0.000126 -0.000061 0.000006 16 H 0.000001 -0.000014 0.000000 0.000000 0.000000 17 C 0.000579 0.000474 -0.000126 -0.000061 0.000006 18 H -0.000014 0.000001 0.000000 0.000000 0.000000 19 O 8.190565 -0.042474 0.255618 -0.050903 -0.035477 20 O -0.042474 8.190628 0.255651 -0.050904 -0.035480 21 C 0.255618 0.255651 4.669087 0.360630 0.366200 22 H -0.050903 -0.050904 0.360630 0.665396 -0.072749 23 H -0.035477 -0.035480 0.366200 -0.072749 0.618342 Mulliken charges: 1 1 C 0.074822 2 C -0.149473 3 C -0.149481 4 C 0.074772 5 H 0.168170 6 H 0.168155 7 C -0.285521 8 H 0.146375 9 H 0.146527 10 C -0.285488 11 H 0.146378 12 H 0.146520 13 H 0.122810 14 H 0.122803 15 C -0.110664 16 H 0.115825 17 C -0.110659 18 H 0.115828 19 O -0.473978 20 O -0.474019 21 C 0.199162 22 H 0.140604 23 H 0.150532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242992 2 C -0.026671 3 C -0.026671 4 C 0.242927 7 C 0.007382 10 C 0.007411 15 C 0.005161 17 C 0.005168 19 O -0.473978 20 O -0.474019 21 C 0.490298 Electronic spatial extent (au): = 1462.9372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0009 XZ= -2.5913 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0009 XZ= -2.5913 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3443 YYY= -0.0027 ZZZ= -4.5867 XYY= 4.5873 XXY= 0.0042 XXZ= 2.3254 XZZ= -4.2953 YZZ= 0.0015 YYZ= -4.6289 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4009 YYYY= -454.0307 ZZZZ= -400.8074 XXXY= -0.0101 XXXZ= -25.2342 YYYX= 0.0006 YYYZ= 0.0009 ZZZX= 1.4105 ZZZY= -0.0062 XXYY= -270.3240 XXZZ= -230.4655 YYZZ= -137.0199 XXYZ= 0.0062 YYXZ= -2.4751 ZZXY= 0.0017 N-N= 6.505227286666D+02 E-N=-2.466014020899D+03 KE= 4.958562934320D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176846 29.026247 2 O -19.176820 29.026262 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186435 15.889681 7 O -10.186411 15.884835 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876089 11 O -10.168859 15.885789 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895179 19 O -0.614510 1.756406 20 O -0.603977 1.457278 21 O -0.584675 1.408520 22 O -0.532357 1.336068 23 O -0.511507 1.178770 24 O -0.494175 0.996073 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142231 28 O -0.441062 1.574479 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719080 32 O -0.384144 1.292314 33 O -0.373262 1.574617 34 O -0.355250 2.367372 35 O -0.348812 1.413686 36 O -0.328576 1.796839 37 O -0.319424 1.469874 38 O -0.317079 1.391341 39 O -0.286252 1.368569 40 O -0.198000 1.279610 41 O -0.185601 1.798684 42 V -0.006977 1.479622 43 V 0.010181 1.673665 44 V 0.083769 0.939872 45 V 0.112319 0.984334 46 V 0.119120 1.771722 47 V 0.122466 1.841657 48 V 0.123158 1.000115 49 V 0.135169 1.073539 50 V 0.144246 1.535749 51 V 0.145263 1.041254 52 V 0.163925 1.653019 53 V 0.171448 1.388950 54 V 0.177644 1.367548 55 V 0.192704 1.270969 56 V 0.197720 2.353037 57 V 0.203004 1.219677 58 V 0.228814 1.314948 59 V 0.236115 1.143406 60 V 0.242695 1.411917 61 V 0.249130 1.439856 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752510 65 V 0.370111 2.525420 66 V 0.432155 1.929602 67 V 0.473978 1.814193 68 V 0.477944 1.842597 69 V 0.491399 1.615899 70 V 0.508272 2.036060 71 V 0.523157 2.095907 72 V 0.546507 2.522718 73 V 0.547872 1.755687 74 V 0.548669 2.108024 75 V 0.568897 2.371413 76 V 0.579354 2.171804 77 V 0.607446 2.323651 78 V 0.613359 1.951016 79 V 0.618222 1.942367 80 V 0.636317 2.359064 81 V 0.663101 2.521634 82 V 0.678638 2.532029 83 V 0.712839 2.399729 84 V 0.722948 2.418593 85 V 0.740950 2.512552 86 V 0.751916 2.579599 87 V 0.775339 2.173989 88 V 0.795756 2.393436 89 V 0.798762 2.614821 90 V 0.810662 2.533628 91 V 0.828479 2.500892 92 V 0.841994 2.285386 93 V 0.854436 2.766166 94 V 0.864518 2.706303 95 V 0.880619 2.597233 96 V 0.884470 2.488945 97 V 0.885197 2.711168 98 V 0.887090 2.867998 99 V 0.898057 2.577372 100 V 0.913802 2.700589 101 V 0.937174 2.656078 102 V 0.940278 2.589280 103 V 0.951221 2.714832 104 V 1.007968 2.256235 105 V 1.014398 2.335460 106 V 1.022973 2.836241 107 V 1.027192 2.465820 108 V 1.092046 3.076250 109 V 1.099176 2.655340 110 V 1.114142 2.822319 111 V 1.149190 2.615964 112 V 1.151810 2.999927 113 V 1.189379 2.470830 114 V 1.204062 2.547918 115 V 1.251297 2.394833 116 V 1.264443 2.522738 117 V 1.367271 2.620182 118 V 1.370432 2.851946 119 V 1.398344 2.557563 120 V 1.427156 2.655787 121 V 1.432168 2.569783 122 V 1.438606 2.643343 123 V 1.475733 2.604470 124 V 1.492054 2.727512 125 V 1.526436 2.731791 126 V 1.585305 2.729158 127 V 1.639972 2.848224 128 V 1.661074 2.867752 129 V 1.720401 2.847918 130 V 1.723417 2.955694 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794202 3.089679 134 V 1.859996 3.080301 135 V 1.877739 3.223168 136 V 1.885291 3.368956 137 V 1.908433 3.243744 138 V 1.935589 3.247648 139 V 1.958243 3.420389 140 V 1.976491 3.549541 141 V 1.978281 3.713124 142 V 1.981006 3.536754 143 V 2.000548 3.502650 144 V 2.019345 3.666129 145 V 2.041528 3.521301 146 V 2.088855 3.490862 147 V 2.120258 3.689688 148 V 2.140781 3.517670 149 V 2.160264 3.640900 150 V 2.230029 3.505799 151 V 2.254890 3.549559 152 V 2.262093 3.557703 153 V 2.279788 3.600079 154 V 2.291937 3.680188 155 V 2.309523 3.817475 156 V 2.318515 3.601865 157 V 2.371179 3.779065 158 V 2.401492 3.844875 159 V 2.434363 3.875186 160 V 2.448046 3.771086 161 V 2.451423 3.854442 162 V 2.484060 3.927443 163 V 2.522273 3.909367 164 V 2.545401 4.007240 165 V 2.598869 4.362494 166 V 2.627361 4.427675 167 V 2.645162 4.262089 168 V 2.675715 4.223319 169 V 2.692961 4.304419 170 V 2.694419 4.369130 171 V 2.736160 4.291609 172 V 2.765835 4.302922 173 V 2.803847 4.577471 174 V 2.866822 4.485872 175 V 2.879869 4.651798 176 V 2.944552 4.768070 177 V 3.105787 4.916535 178 V 3.131140 4.838646 179 V 4.006180 10.862386 180 V 4.105673 10.794415 181 V 4.127679 10.147677 182 V 4.252013 10.394788 183 V 4.268109 10.249955 184 V 4.362041 10.479331 185 V 4.370214 10.258817 186 V 4.448550 10.340454 187 V 4.489378 10.367801 188 V 4.649642 10.705345 189 V 4.874502 11.552500 Total kinetic energy from orbitals= 4.958562934320D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RB3LYP|6-31G(d)|C9H12O2|EO1013|19-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,0.7203790033,-0.6946430769,-0.9786134903|C,-1.1957216676,-1.364630 9415,0.1361623493|C,-1.1955038617,1.3644207072,0.135581129|C,0.7201147 077,0.6945741035,-0.9787092928|H,0.4403299792,-1.3447745299,-1.7906461 305|H,0.4403272271,1.3443122656,-1.7911685327|C,-0.7490681972,-0.77896 48125,1.4601785254|H,-1.4385271954,-1.1416984597,2.2351881652|H,0.2338 558407,-1.1832875449,1.7258820969|C,-0.749166973,0.7791935148,1.459932 5043|H,-1.4389359056,1.1420903124,2.2345819995|H,0.2336201639,1.183712 4284,1.7258118587|H,-1.0932458953,2.444585224,0.0414457858|H,-1.093353 3691,-2.4448015761,0.042244638|C,-2.1379205211,0.7036869912,-0.6377609 327|H,-2.7034637758,1.2440737669,-1.394420012|C,-2.1379249999,-0.70406 90674,-0.6375123937|H,-2.7034771622,-1.2447081666,-1.3939902694|O,1.80 36826036,-1.1478488418,-0.2294964237|O,1.8034848366,1.1481383805,-0.22 97708996|C,2.4123019026,0.0002817003,0.3541873979|H,2.2454267493,0.000 3733595,1.4400993826|H,3.4889306099,0.0003306227,0.1386023849||Version =EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=9.577e-009|RMSF=1.487e -005|Dipole=0.1114332,-0.0001297,-0.1023597|Quadrupole=-1.0452321,-1.3 285473,2.3737794,0.0001601,2.0470112,0.0008387|PG=C01 [X(C9H12O2)]||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 19 minutes 48.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 17:43:01 2017. 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=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\exo_ts_b3lyp_NEW.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7203790033,-0.6946430769,-0.9786134903 C,0,-1.1957216676,-1.3646309415,0.1361623493 C,0,-1.1955038617,1.3644207072,0.135581129 C,0,0.7201147077,0.6945741035,-0.9787092928 H,0,0.4403299792,-1.3447745299,-1.7906461305 H,0,0.4403272271,1.3443122656,-1.7911685327 C,0,-0.7490681972,-0.7789648125,1.4601785254 H,0,-1.4385271954,-1.1416984597,2.2351881652 H,0,0.2338558407,-1.1832875449,1.7258820969 C,0,-0.749166973,0.7791935148,1.4599325043 H,0,-1.4389359056,1.1420903124,2.2345819995 H,0,0.2336201639,1.1837124284,1.7258118587 H,0,-1.0932458953,2.444585224,0.0414457858 H,0,-1.0933533691,-2.4448015761,0.042244638 C,0,-2.1379205211,0.7036869912,-0.6377609327 H,0,-2.7034637758,1.2440737669,-1.394420012 C,0,-2.1379249999,-0.7040690674,-0.6375123937 H,0,-2.7034771622,-1.2447081666,-1.3939902694 O,0,1.8036826036,-1.1478488418,-0.2294964237 O,0,1.8034848366,1.1481383805,-0.2297708996 C,0,2.4123019026,0.0002817003,0.3541873979 H,0,2.2454267493,0.0003733595,1.4400993826 H,0,3.4889306099,0.0003306227,0.1386023849 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3158 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0773 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.3152 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3866 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.393 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.5582 calculate D2E/DX2 analytically ! ! R17 R(9,22) 2.3514 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.0955 calculate D2E/DX2 analytically ! ! R20 R(12,22) 2.3514 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0883 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4078 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0883 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 106.8091 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 88.4623 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 106.8864 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 127.1139 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 108.9994 calculate D2E/DX2 analytically ! ! A6 A(5,1,19) 114.2818 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 93.7218 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 99.6518 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 98.9636 calculate D2E/DX2 analytically ! ! A10 A(7,2,14) 115.5339 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 120.2494 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 119.2257 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 93.7381 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 99.6525 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 98.9782 calculate D2E/DX2 analytically ! ! A16 A(10,3,13) 115.5304 calculate D2E/DX2 analytically ! ! A17 A(10,3,15) 120.2416 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 119.2231 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 106.8254 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 127.1016 calculate D2E/DX2 analytically ! ! A21 A(1,4,20) 108.9915 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 88.4865 calculate D2E/DX2 analytically ! ! A23 A(3,4,20) 106.8904 calculate D2E/DX2 analytically ! ! A24 A(6,4,20) 114.274 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 107.6834 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 109.4983 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 112.7305 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 105.6668 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 109.2786 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 111.6636 calculate D2E/DX2 analytically ! ! A31 A(7,9,22) 123.5234 calculate D2E/DX2 analytically ! ! A32 A(3,10,7) 112.7315 calculate D2E/DX2 analytically ! ! A33 A(3,10,11) 107.6805 calculate D2E/DX2 analytically ! ! A34 A(3,10,12) 109.4985 calculate D2E/DX2 analytically ! ! A35 A(7,10,11) 109.279 calculate D2E/DX2 analytically ! ! A36 A(7,10,12) 111.6631 calculate D2E/DX2 analytically ! ! A37 A(11,10,12) 105.6687 calculate D2E/DX2 analytically ! ! A38 A(10,12,22) 123.5184 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 120.2873 calculate D2E/DX2 analytically ! ! A40 A(3,15,17) 118.4507 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 119.7796 calculate D2E/DX2 analytically ! ! A42 A(2,17,15) 118.4561 calculate D2E/DX2 analytically ! ! A43 A(2,17,18) 120.2849 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 119.7788 calculate D2E/DX2 analytically ! ! A45 A(1,19,21) 106.8823 calculate D2E/DX2 analytically ! ! A46 A(4,20,21) 106.8837 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3902 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8863 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7862 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8888 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7881 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0597 calculate D2E/DX2 analytically ! ! A53 A(9,22,12) 60.4386 calculate D2E/DX2 analytically ! ! A54 A(9,22,21) 104.4788 calculate D2E/DX2 analytically ! ! A55 A(12,22,21) 104.4828 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.9007 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.4056 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 56.5209 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 166.604 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 49.9102 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -71.9744 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,7) 51.6582 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,14) -65.0355 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,17) 173.0798 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0008 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -101.1925 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,20) 115.1568 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 101.1539 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -0.0394 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,20) -143.6901 calculate D2E/DX2 analytically ! ! D16 D(19,1,4,3) -115.146 calculate D2E/DX2 analytically ! ! D17 D(19,1,4,6) 143.6607 calculate D2E/DX2 analytically ! ! D18 D(19,1,4,20) 0.0101 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,21) -109.4621 calculate D2E/DX2 analytically ! ! D20 D(4,1,19,21) 5.6348 calculate D2E/DX2 analytically ! ! D21 D(5,1,19,21) 154.4426 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -169.3591 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) -54.9298 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,10) 70.025 calculate D2E/DX2 analytically ! ! D25 D(14,2,7,8) -66.81 calculate D2E/DX2 analytically ! ! D26 D(14,2,7,9) 47.6193 calculate D2E/DX2 analytically ! ! D27 D(14,2,7,10) 172.5741 calculate D2E/DX2 analytically ! ! D28 D(17,2,7,8) 88.0094 calculate D2E/DX2 analytically ! ! D29 D(17,2,7,9) -157.5614 calculate D2E/DX2 analytically ! ! D30 D(17,2,7,10) -32.6066 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -65.2462 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 100.8465 calculate D2E/DX2 analytically ! ! D33 D(7,2,17,15) 34.4287 calculate D2E/DX2 analytically ! ! D34 D(7,2,17,18) -159.4786 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) -171.6699 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) -5.5772 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,1) 64.8956 calculate D2E/DX2 analytically ! ! D38 D(10,3,4,6) -166.61 calculate D2E/DX2 analytically ! ! D39 D(10,3,4,20) -51.6642 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -178.4106 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,6) -49.9162 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,20) 65.0297 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -56.5242 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,6) 71.9702 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,20) -173.084 calculate D2E/DX2 analytically ! ! D46 D(4,3,10,7) -70.0187 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,11) 169.3661 calculate D2E/DX2 analytically ! ! D48 D(4,3,10,12) 54.9362 calculate D2E/DX2 analytically ! ! D49 D(13,3,10,7) -172.5761 calculate D2E/DX2 analytically ! ! D50 D(13,3,10,11) 66.8087 calculate D2E/DX2 analytically ! ! D51 D(13,3,10,12) -47.6212 calculate D2E/DX2 analytically ! ! D52 D(15,3,10,7) 32.6384 calculate D2E/DX2 analytically ! ! D53 D(15,3,10,11) -87.9767 calculate D2E/DX2 analytically ! ! D54 D(15,3,10,12) 157.5934 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -100.8329 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 65.2497 calculate D2E/DX2 analytically ! ! D57 D(10,3,15,16) 159.4659 calculate D2E/DX2 analytically ! ! D58 D(10,3,15,17) -34.4514 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) 5.5999 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) 171.6826 calculate D2E/DX2 analytically ! ! D61 D(1,4,20,21) -5.6508 calculate D2E/DX2 analytically ! ! D62 D(3,4,20,21) 109.4632 calculate D2E/DX2 analytically ! ! D63 D(6,4,20,21) -154.4144 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,22) 101.4672 calculate D2E/DX2 analytically ! ! D65 D(8,7,9,22) -142.8125 calculate D2E/DX2 analytically ! ! D66 D(10,7,9,22) -24.1033 calculate D2E/DX2 analytically ! ! D67 D(2,7,10,3) -0.0172 calculate D2E/DX2 analytically ! ! D68 D(2,7,10,11) 119.6784 calculate D2E/DX2 analytically ! ! D69 D(2,7,10,12) -123.7832 calculate D2E/DX2 analytically ! ! D70 D(8,7,10,3) -119.7155 calculate D2E/DX2 analytically ! ! D71 D(8,7,10,11) -0.0199 calculate D2E/DX2 analytically ! ! D72 D(8,7,10,12) 116.5185 calculate D2E/DX2 analytically ! ! D73 D(9,7,10,3) 123.7483 calculate D2E/DX2 analytically ! ! D74 D(9,7,10,11) -116.5561 calculate D2E/DX2 analytically ! ! D75 D(9,7,10,12) -0.0177 calculate D2E/DX2 analytically ! ! D76 D(7,9,22,12) 26.0633 calculate D2E/DX2 analytically ! ! D77 D(7,9,22,21) -72.5917 calculate D2E/DX2 analytically ! ! D78 D(3,10,12,22) -101.4414 calculate D2E/DX2 analytically ! ! D79 D(7,10,12,22) 24.1301 calculate D2E/DX2 analytically ! ! D80 D(11,10,12,22) 142.8407 calculate D2E/DX2 analytically ! ! D81 D(10,12,22,9) -26.0752 calculate D2E/DX2 analytically ! ! D82 D(10,12,22,21) 72.5732 calculate D2E/DX2 analytically ! ! D83 D(3,15,17,2) 0.0098 calculate D2E/DX2 analytically ! ! D84 D(3,15,17,18) -166.1551 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,2) 166.165 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) 0.0001 calculate D2E/DX2 analytically ! ! D87 D(1,19,21,20) -9.0312 calculate D2E/DX2 analytically ! ! D88 D(1,19,21,22) 110.4664 calculate D2E/DX2 analytically ! ! D89 D(1,19,21,23) -128.3512 calculate D2E/DX2 analytically ! ! D90 D(4,20,21,19) 9.0374 calculate D2E/DX2 analytically ! ! D91 D(4,20,21,22) -110.4586 calculate D2E/DX2 analytically ! ! D92 D(4,20,21,23) 128.3562 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,9) -27.6598 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,12) -90.3008 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,9) 90.3001 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,12) 27.659 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,9) -148.6778 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,12) 148.6811 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720379 -0.694643 -0.978613 2 6 0 -1.195722 -1.364631 0.136162 3 6 0 -1.195504 1.364421 0.135581 4 6 0 0.720115 0.694574 -0.978709 5 1 0 0.440330 -1.344775 -1.790646 6 1 0 0.440327 1.344312 -1.791169 7 6 0 -0.749068 -0.778965 1.460179 8 1 0 -1.438527 -1.141698 2.235188 9 1 0 0.233856 -1.183288 1.725882 10 6 0 -0.749167 0.779194 1.459933 11 1 0 -1.438936 1.142090 2.234582 12 1 0 0.233620 1.183712 1.725812 13 1 0 -1.093246 2.444585 0.041446 14 1 0 -1.093353 -2.444802 0.042245 15 6 0 -2.137921 0.703687 -0.637761 16 1 0 -2.703464 1.244074 -1.394420 17 6 0 -2.137925 -0.704069 -0.637512 18 1 0 -2.703477 -1.244708 -1.393990 19 8 0 1.803683 -1.147849 -0.229496 20 8 0 1.803485 1.148138 -0.229771 21 6 0 2.412302 0.000282 0.354187 22 1 0 2.245427 0.000373 1.440099 23 1 0 3.488931 0.000331 0.138602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315826 0.000000 3 C 3.025191 2.729052 0.000000 4 C 1.389217 3.025507 2.315153 0.000000 5 H 1.077263 2.527776 3.704867 2.212795 0.000000 6 H 2.212694 3.705352 2.527590 1.077279 2.689087 7 C 2.848524 1.515098 2.558899 3.205930 3.507516 8 H 3.897340 2.124750 3.278421 4.284947 4.447323 9 H 2.791017 2.145644 3.326100 3.328307 3.526284 10 C 3.205974 2.558859 1.515128 2.848319 4.061084 11 H 4.284957 3.278135 2.124734 3.897052 5.091031 12 H 3.328524 3.326268 2.145667 2.791123 4.336064 13 H 3.766233 3.811771 1.089070 2.718737 4.479695 14 H 2.719344 1.089068 3.811735 3.766523 2.630919 15 C 3.200216 2.400965 1.386642 2.878314 3.488942 16 H 3.956541 3.379543 2.151588 3.492228 4.091769 17 C 2.878600 1.386601 2.400933 3.200158 2.896139 18 H 3.492549 2.151529 3.379516 3.956546 3.170311 19 O 1.392881 3.029377 3.929364 2.264942 2.081994 20 O 2.264890 3.929778 3.028893 1.392954 3.241780 21 C 2.263157 3.863723 3.863279 2.263217 3.209075 22 H 2.942616 3.924919 3.924589 2.942639 3.937704 23 H 3.065296 4.879456 4.879004 3.065404 3.850360 6 7 8 9 10 6 H 0.000000 7 C 4.061308 0.000000 8 H 5.091355 1.098895 0.000000 9 H 4.336016 1.095543 1.748710 0.000000 10 C 3.507693 1.558158 2.183132 2.210971 0.000000 11 H 4.447380 2.183133 2.283789 2.909362 1.098889 12 H 3.526708 2.210959 2.909137 2.367000 1.095535 13 H 2.630765 3.538720 4.218193 4.214260 2.214503 14 H 4.480063 2.214516 2.574145 2.487476 3.538707 15 C 2.896224 2.920362 3.485461 3.843541 2.516874 16 H 3.170312 4.007628 4.523940 4.925060 3.490375 17 C 3.489151 2.516911 2.988827 3.382400 2.920273 18 H 4.091978 3.490403 3.844691 4.285476 4.007541 19 O 3.241670 3.083442 4.072669 2.507811 3.617278 20 O 2.081981 3.617345 4.672260 3.424012 3.083383 21 C 3.208996 3.438707 4.435219 2.833374 3.438642 22 H 3.937721 3.094313 3.938021 2.351413 3.094276 23 H 3.850232 4.507161 5.475376 3.809976 4.507107 11 12 13 14 15 11 H 0.000000 12 H 1.748720 0.000000 13 H 2.574071 2.487461 0.000000 14 H 4.218005 4.214424 4.889387 0.000000 15 C 2.988500 3.382470 2.140886 3.386223 0.000000 16 H 3.844358 4.285552 2.468955 4.273671 1.088297 17 C 3.485085 3.843598 3.386202 2.140876 1.407756 18 H 4.523539 4.925133 4.273664 2.468905 2.165175 19 O 4.672267 3.424106 4.622898 3.185710 4.373911 20 O 4.072636 2.507996 3.185182 4.623298 3.987314 21 C 4.435273 2.833464 4.285008 4.285482 4.709911 22 H 3.938178 2.351444 4.367738 4.368104 4.901621 23 H 5.475456 3.810075 5.194243 5.194736 5.723539 16 17 18 19 20 16 H 0.000000 17 C 2.165180 0.000000 18 H 2.488782 1.088301 0.000000 19 O 5.233804 3.987441 4.656170 0.000000 20 O 4.655985 4.373973 5.233911 2.295987 0.000000 21 C 5.547586 4.710005 5.547731 1.424538 1.424514 22 H 5.837192 4.901682 5.837289 2.073910 2.073920 23 H 6.499446 5.723638 6.499606 2.072166 2.072170 21 22 23 21 C 0.000000 22 H 1.098659 0.000000 23 H 1.098001 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758560 0.694373 -0.971071 2 6 0 1.194271 1.364539 0.077917 3 6 0 1.193710 -1.364512 0.078412 4 6 0 -0.758464 -0.694844 -0.970632 5 1 0 -0.506093 1.344153 -1.792376 6 1 0 -0.506427 -1.344934 -1.791845 7 6 0 0.792640 0.779445 1.416528 8 1 0 1.507991 1.142388 2.167604 9 1 0 -0.180675 1.184000 1.715207 10 6 0 0.792545 -0.778713 1.416889 11 1 0 1.508108 -1.141401 2.167879 12 1 0 -0.180723 -1.182999 1.716055 13 1 0 1.088194 -2.444700 -0.011783 14 1 0 1.088909 2.444687 -0.012903 15 6 0 2.109476 -0.704202 -0.726658 16 1 0 2.649008 -1.244957 -1.501823 17 6 0 2.109656 0.703554 -0.726961 18 1 0 2.649331 1.243825 -1.502368 19 8 0 -1.815821 1.148012 -0.185877 20 8 0 -1.815905 -1.147976 -0.185259 21 6 0 -2.404462 0.000187 0.418532 22 1 0 -2.200910 0.000494 1.498170 23 1 0 -3.487774 0.000197 0.239529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100539 1.0126941 0.9486281 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.433471284091 1.312174269723 -1.835058414792 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.433471284091 1.312174269723 -1.835058414792 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.433471284091 1.312174269723 -1.835058414792 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.433471284091 1.312174269723 -1.835058414792 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256845351305 2.578605896863 0.147242248404 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 2.256845351305 2.578605896863 0.147242248404 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 2.256845351305 2.578605896863 0.147242248404 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256845351305 2.578605896863 0.147242248404 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.255784315741 -2.578554260999 0.148177888182 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 2.255784315741 -2.578554260999 0.148177888182 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 2.255784315741 -2.578554260999 0.148177888182 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.255784315741 -2.578554260999 0.148177888182 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.433290038576 -1.313065656683 -1.834228283852 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.433290038576 -1.313065656683 -1.834228283852 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.433290038576 -1.313065656683 -1.834228283852 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.433290038576 -1.313065656683 -1.834228283852 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.956377081468 2.540080365644 -3.387099643877 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.956377081468 2.540080365644 -3.387099643877 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.957008828467 -2.541557182993 -3.386096604566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.957008828467 -2.541557182993 -3.386096604566 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.497872607363 1.472937887168 2.676850921737 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.497872607363 1.472937887168 2.676850921737 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.497872607363 1.472937887168 2.676850921737 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.497872607363 1.472937887168 2.676850921737 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 2.849690385304 2.158800424097 4.096178138223 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 2.849690385304 2.158800424097 4.096178138223 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -0.341425485341 2.237436639892 3.241270552703 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -0.341425485341 2.237436639892 3.241270552703 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.497693716832 -1.471554581277 2.677532946949 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.497693716832 -1.471554581277 2.677532946949 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.497693716832 -1.471554581277 2.677532946949 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.497693716832 -1.471554581277 2.677532946949 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.849910949155 -2.156935084855 4.096697091037 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.849910949155 -2.156935084855 4.096697091037 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.341516099449 -2.235544801897 3.242874327776 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.341516099449 -2.235544801897 3.242874327776 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.056389199823 -4.619812608327 -0.022267049195 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.056389199823 -4.619812608327 -0.022267049195 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.057740630804 4.619789185923 -0.024383185173 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.057740630804 4.619789185923 -0.024383185173 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 3.986332347185 -1.330749642001 -1.373185143338 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 3.986332347185 -1.330749642001 -1.373185143338 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 3.986332347185 -1.330749642001 -1.373185143338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 3.986332347185 -1.330749642001 -1.373185143338 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 5.005899343592 -2.352627426667 -2.838034094214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 5.005899343592 -2.352627426667 -2.838034094214 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.986672654959 1.329523728632 -1.373757727547 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 3.986672654959 1.329523728632 -1.373757727547 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 3.986672654959 1.329523728632 -1.373757727547 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.986672654959 1.329523728632 -1.373757727547 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.006510686260 2.350488749667 -2.839064947389 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.006510686260 2.350488749667 -2.839064947389 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431404571394 2.169427422142 -0.351256294254 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.431404571394 2.169427422142 -0.351256294254 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.431404571394 2.169427422142 -0.351256294254 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431404571394 2.169427422142 -0.351256294254 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431563915751 -2.169359519659 -0.350088372682 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.431563915751 -2.169359519659 -0.350088372682 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.431563915751 -2.169359519659 -0.350088372682 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431563915751 -2.169359519659 -0.350088372682 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543774912496 0.000354305290 0.790910291148 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.543774912496 0.000354305290 0.790910291148 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.543774912496 0.000354305290 0.790910291148 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543774912496 0.000354305290 0.790910291148 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.159117047133 0.000934312118 2.831130757873 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 -4.159117047133 0.000934312118 2.831130757873 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.590937305259 0.000372527233 0.452643630941 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 -6.590937305259 0.000372527233 0.452643630941 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 650.5227286666 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\exo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668964 A.U. after 2 cycles NFock= 2 Conv=0.79D-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= 1.05D-06 1.29D-04. 53 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= 6.84D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.43D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 405 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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00001 -0.00001 -0.00012 0.70409 -0.70031 2 2S 0.00030 0.00008 -0.00038 0.03471 -0.03550 3 2PX -0.00026 0.00002 -0.00006 -0.00041 0.00036 4 2PY 0.00015 0.00003 0.00014 0.00024 0.00010 5 2PZ 0.00021 -0.00002 0.00002 0.00061 -0.00067 6 3S -0.00226 0.00010 0.00089 -0.00721 0.01897 7 3PX 0.00106 -0.00031 -0.00066 -0.00005 -0.00024 8 3PY -0.00064 -0.00010 -0.00057 -0.00046 -0.00480 9 3PZ -0.00090 0.00036 0.00080 -0.00081 0.00264 10 4XX 0.00012 -0.00003 0.00007 -0.00641 0.00609 11 4YY 0.00011 -0.00010 -0.00003 -0.00647 0.00588 12 4ZZ 0.00006 -0.00003 -0.00003 -0.00636 0.00603 13 4XY -0.00007 -0.00003 0.00004 -0.00009 -0.00002 14 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 15 4YZ 0.00007 0.00003 0.00000 -0.00007 0.00001 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 17 2S -0.00015 0.00002 0.00012 -0.00041 0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00110 -0.00032 -0.00079 0.00149 -0.00368 22 3PX 0.00007 0.00010 0.00019 -0.00090 0.00075 23 3PY -0.00045 0.00019 0.00067 -0.00037 0.00137 24 3PZ -0.00014 -0.00019 -0.00037 0.00000 0.00002 25 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 27 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 30 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 32 2S 0.00005 -0.00014 0.00012 -0.00041 -0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S -0.00049 0.00104 -0.00079 0.00147 0.00369 37 3PX 0.00009 0.00009 0.00019 -0.00090 -0.00076 38 3PY -0.00026 0.00041 -0.00067 0.00036 0.00137 39 3PZ -0.00016 -0.00017 -0.00037 0.00000 -0.00002 40 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00000 -0.00002 0.00004 -0.00020 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 45 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 46 4 C 1S -0.00001 0.00001 -0.00012 0.69997 0.70443 47 2S 0.00004 0.00031 -0.00038 0.03450 0.03571 48 2PX 0.00006 -0.00026 -0.00006 -0.00041 -0.00036 49 2PY -0.00001 -0.00015 -0.00014 -0.00024 0.00010 50 2PZ -0.00005 0.00020 0.00002 0.00060 0.00067 51 3S 0.00045 -0.00221 0.00089 -0.00711 -0.01901 52 3PX -0.00047 0.00100 -0.00066 -0.00005 0.00024 53 3PY 0.00000 0.00064 0.00057 0.00049 -0.00480 54 3PZ 0.00049 -0.00083 0.00080 -0.00079 -0.00264 55 4XX -0.00004 0.00012 0.00007 -0.00637 -0.00613 56 4YY -0.00012 0.00009 -0.00003 -0.00643 -0.00591 57 4ZZ -0.00004 0.00005 -0.00003 -0.00633 -0.00606 58 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 59 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 60 4YZ -0.00002 -0.00007 0.00000 0.00007 0.00001 61 5 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 62 2S 0.00003 0.00012 0.00039 0.00140 -0.00070 63 6 H 1S 0.00004 0.00011 0.00006 -0.00026 -0.00012 64 2S 0.00011 0.00004 0.00039 0.00139 0.00071 65 7 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 66 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 67 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 68 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 69 2PZ -0.00003 0.00000 0.00000 0.00020 -0.00027 70 3S -0.00006 0.00049 0.00051 -0.00023 -0.00029 71 3PX -0.00011 -0.00006 -0.00001 -0.00054 0.00141 72 3PY 0.00019 -0.00006 0.00001 -0.00019 0.00084 73 3PZ 0.00040 -0.00023 -0.00041 -0.00027 0.00056 74 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 75 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 76 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 77 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 78 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 79 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 80 8 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 81 2S -0.00011 0.00005 0.00012 0.00049 -0.00082 82 9 H 1S 0.00010 -0.00003 -0.00007 -0.00005 0.00018 83 2S -0.00044 -0.00004 0.00010 -0.00027 0.00023 84 10 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 85 2S -0.00005 -0.00002 -0.00005 -0.00012 -0.00029 86 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 87 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 88 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 89 3S 0.00050 0.00001 0.00051 -0.00023 0.00028 90 3PX -0.00004 -0.00011 -0.00002 -0.00054 -0.00141 91 3PY 0.00009 -0.00018 -0.00001 0.00019 0.00084 92 3PZ -0.00029 0.00036 -0.00041 -0.00026 -0.00056 93 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 94 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 95 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 96 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 97 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 98 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 99 11 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 100 2S 0.00007 -0.00010 0.00012 0.00049 0.00083 101 12 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 102 2S 0.00002 -0.00044 0.00010 -0.00027 -0.00023 103 13 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 104 2S -0.00006 0.00008 -0.00025 -0.00007 0.00001 105 14 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 106 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 107 15 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 108 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 109 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 110 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 111 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 112 3S 0.00048 -0.00107 0.00019 0.00041 -0.00110 113 3PX -0.00021 0.00042 -0.00024 0.00002 0.00054 114 3PY 0.00026 -0.00008 0.00025 -0.00017 -0.00035 115 3PZ 0.00017 -0.00023 0.00019 -0.00007 -0.00056 116 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 117 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 118 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 119 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 120 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 121 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 122 16 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 123 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 124 17 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 125 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 126 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 127 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 128 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 129 3S -0.00113 0.00031 0.00019 0.00040 0.00110 130 3PX 0.00044 -0.00014 -0.00024 0.00002 -0.00054 131 3PY 0.00012 -0.00024 -0.00025 0.00017 -0.00035 132 3PZ -0.00025 0.00013 0.00019 -0.00007 0.00056 133 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 134 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 135 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 136 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 137 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 138 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 139 18 H 1S 0.00001 0.00001 0.00003 0.00001 0.00002 140 2S -0.00007 0.00007 0.00012 -0.00020 0.00028 141 19 O 1S 0.98968 0.07737 -0.00007 -0.00003 0.00014 142 2S 0.02565 0.00207 0.00001 0.00009 0.00035 143 2PX 0.00026 0.00002 0.00009 -0.00008 0.00006 144 2PY -0.00088 -0.00005 0.00000 -0.00004 -0.00003 145 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00002 146 3S 0.01317 0.00084 0.00114 0.00001 -0.00351 147 3PX 0.00036 -0.00008 -0.00053 0.00028 -0.00045 148 3PY -0.00037 -0.00012 0.00039 0.00072 0.00031 149 3PZ -0.00015 -0.00001 0.00039 -0.00014 -0.00008 150 4XX -0.00820 -0.00062 -0.00010 -0.00015 0.00038 151 4YY -0.00827 -0.00069 -0.00050 -0.00004 0.00038 152 4ZZ -0.00820 -0.00062 -0.00002 -0.00008 0.00034 153 4XY -0.00001 0.00001 -0.00016 0.00009 -0.00017 154 4XZ 0.00004 0.00002 0.00020 0.00032 -0.00037 155 4YZ 0.00002 0.00000 0.00020 -0.00004 0.00013 156 20 O 1S -0.07736 0.98968 -0.00007 -0.00003 -0.00014 157 2S -0.00194 0.02566 0.00001 0.00009 -0.00035 158 2PX -0.00002 0.00026 0.00009 -0.00008 -0.00006 159 2PY -0.00009 0.00088 0.00000 0.00004 -0.00003 160 2PZ 0.00003 -0.00009 -0.00006 0.00006 0.00002 161 3S -0.00122 0.01314 0.00114 -0.00001 0.00352 162 3PX -0.00013 0.00035 -0.00053 0.00028 0.00045 163 3PY 0.00006 0.00039 -0.00039 -0.00072 0.00031 164 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00008 165 4XX 0.00066 -0.00819 -0.00010 -0.00015 -0.00038 166 4YY 0.00061 -0.00828 -0.00050 -0.00004 -0.00038 167 4ZZ 0.00066 -0.00820 -0.00002 -0.00008 -0.00034 168 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 169 4XZ 0.00002 0.00004 0.00020 0.00032 0.00038 170 4YZ 0.00000 -0.00002 -0.00020 0.00004 0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00023 0.00027 0.04864 -0.00058 0.00000 173 2PX 0.00010 0.00012 0.00077 0.00008 0.00000 174 2PY 0.00032 -0.00027 0.00000 0.00000 0.00008 175 2PZ -0.00013 -0.00016 -0.00066 -0.00010 0.00000 176 3S -0.00186 -0.00217 -0.01350 0.00274 0.00001 177 3PX -0.00028 -0.00032 -0.00060 0.00136 0.00000 178 3PY -0.00086 0.00074 0.00000 0.00000 0.00025 179 3PZ 0.00038 0.00044 -0.00001 -0.00099 0.00000 180 4XX 0.00005 0.00006 -0.00875 0.00007 0.00000 181 4YY 0.00025 0.00030 -0.00875 0.00003 0.00000 182 4ZZ 0.00007 0.00008 -0.00878 0.00002 0.00000 183 4XY 0.00010 -0.00009 0.00000 0.00000 -0.00002 184 4XZ -0.00006 -0.00007 -0.00006 -0.00025 0.00000 185 4YZ -0.00013 0.00011 0.00000 0.00000 0.00003 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0.52953 81 2S 0.32410 82 9 H 1S 0.53199 83 2S 0.32148 84 10 C 1S 1.99220 85 2S 0.68132 86 2PX 0.72500 87 2PY 0.68460 88 2PZ 0.69614 89 3S 0.58932 90 3PX 0.33283 91 3PY 0.27009 92 3PZ 0.28727 93 4XX 0.00505 94 4YY -0.00217 95 4ZZ -0.00062 96 4XY 0.00716 97 4XZ 0.00969 98 4YZ 0.00762 99 11 H 1S 0.52953 100 2S 0.32409 101 12 H 1S 0.53199 102 2S 0.32149 103 13 H 1S 0.53359 104 2S 0.34360 105 14 H 1S 0.53359 106 2S 0.34361 107 15 C 1S 1.99191 108 2S 0.70500 109 2PX 0.64895 110 2PY 0.74794 111 2PZ 0.68317 112 3S 0.50004 113 3PX 0.32196 114 3PY 0.20205 115 3PZ 0.30109 116 4XX -0.01176 117 4YY 0.00155 118 4ZZ -0.00528 119 4XY 0.00869 120 4XZ 0.00540 121 4YZ 0.00997 122 16 H 1S 0.53307 123 2S 0.35110 124 17 C 1S 1.99191 125 2S 0.70501 126 2PX 0.64893 127 2PY 0.74796 128 2PZ 0.68316 129 3S 0.50003 130 3PX 0.32201 131 3PY 0.20201 132 3PZ 0.30108 133 4XX -0.01177 134 4YY 0.00154 135 4ZZ -0.00527 136 4XY 0.00869 137 4XZ 0.00540 138 4YZ 0.00997 139 18 H 1S 0.53307 140 2S 0.35110 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93693 144 2PY 0.96356 145 2PZ 1.01236 146 3S 1.00628 147 3PX 0.52120 148 3PY 0.55964 149 3PZ 0.56880 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93691 159 2PY 0.96348 160 2PZ 1.01245 161 3S 1.00629 162 3PX 0.52120 163 3PY 0.55959 164 3PZ 0.56890 165 4XX 0.00128 166 4YY -0.00121 167 4ZZ -0.00485 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70993 173 2PX 0.72993 174 2PY 0.53053 175 2PZ 0.72498 176 3S 0.45538 177 3PX 0.24757 178 3PY 0.09851 179 3PZ 0.23709 180 4XX 0.01406 181 4YY 0.00334 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01935 186 22 H 1S 0.54160 187 2S 0.31780 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923673 0.109661 -0.006327 0.490186 0.381022 -0.042180 2 C 0.109661 4.999247 -0.022705 -0.006322 -0.018625 0.001042 3 C -0.006327 -0.022705 4.999335 0.109739 0.001041 -0.018656 4 C 0.490186 -0.006322 0.109739 4.923750 -0.042183 0.381024 5 H 0.381022 -0.018625 0.001041 -0.042183 0.540698 -0.000192 6 H -0.042180 0.001042 -0.018656 0.381024 -0.000192 0.540748 7 C -0.004110 0.374494 -0.033024 -0.014413 0.000460 0.000286 8 H 0.002064 -0.039442 0.002386 0.000341 -0.000059 0.000003 9 H -0.010507 -0.033807 0.001387 0.000554 0.000522 -0.000050 10 C -0.014426 -0.033028 0.374472 -0.004137 0.000286 0.000463 11 H 0.000341 0.002382 -0.039439 0.002065 0.000003 -0.000059 12 H 0.000554 0.001390 -0.033809 -0.010495 -0.000050 0.000522 13 H 0.001101 0.000137 0.361914 -0.008912 -0.000034 -0.000381 14 H -0.008902 0.361916 0.000137 0.001099 -0.000379 -0.000034 15 C -0.022847 -0.043958 0.553317 -0.016934 0.002109 -0.004216 16 H -0.000074 0.006076 -0.052128 0.000631 0.000020 0.000298 17 C -0.016869 0.553426 -0.043942 -0.022830 -0.004214 0.002107 18 H 0.000632 -0.052126 0.006076 -0.000074 0.000297 0.000020 19 O 0.230648 -0.010797 -0.000389 -0.039162 -0.036732 0.002500 20 O -0.039160 -0.000388 -0.010803 0.230610 0.002501 -0.036736 21 C -0.058168 0.000261 0.000261 -0.058173 0.005649 0.005648 22 H 0.004886 0.000713 0.000713 0.004883 -0.000393 -0.000394 23 H 0.003979 -0.000074 -0.000074 0.003982 0.000082 0.000082 7 8 9 10 11 12 1 C -0.004110 0.002064 -0.010507 -0.014426 0.000341 0.000554 2 C 0.374494 -0.039442 -0.033807 -0.033028 0.002382 0.001390 3 C -0.033024 0.002386 0.001387 0.374472 -0.039439 -0.033809 4 C -0.014413 0.000341 0.000554 -0.004137 0.002065 -0.010495 5 H 0.000460 -0.000059 0.000522 0.000286 0.000003 -0.000050 6 H 0.000286 0.000003 -0.000050 0.000463 -0.000059 0.000522 7 C 5.060540 0.375830 0.352746 0.333676 -0.034060 -0.027675 8 H 0.375830 0.602111 -0.042577 -0.034066 -0.012450 0.004405 9 H 0.352746 -0.042577 0.605950 -0.027672 0.004406 -0.012410 10 C 0.333676 -0.034066 -0.027672 5.060556 0.375824 0.352755 11 H -0.034060 -0.012450 0.004406 0.375824 0.602102 -0.042569 12 H -0.027675 0.004405 -0.012410 0.352755 -0.042569 0.605936 13 H 0.005215 -0.000112 -0.000156 -0.051196 -0.000656 -0.000666 14 H -0.051199 -0.000656 -0.000666 0.005215 -0.000112 -0.000156 15 C -0.031228 0.001687 0.001074 -0.023520 -0.005869 0.003495 16 H -0.000155 -0.000001 0.000017 0.005697 -0.000050 -0.000199 17 C -0.023528 -0.005864 0.003493 -0.031230 0.001690 0.001073 18 H 0.005698 -0.000050 -0.000199 -0.000156 -0.000001 0.000017 19 O -0.004494 0.000029 0.013076 0.000321 -0.000028 0.000123 20 O 0.000319 -0.000028 0.000123 -0.004490 0.000029 0.013067 21 C -0.000445 -0.000014 -0.000290 -0.000444 -0.000014 -0.000290 22 H 0.000523 0.000088 -0.001800 0.000521 0.000088 -0.001798 23 H 0.000065 -0.000002 0.000259 0.000065 -0.000002 0.000258 13 14 15 16 17 18 1 C 0.001101 -0.008902 -0.022847 -0.000074 -0.016869 0.000632 2 C 0.000137 0.361916 -0.043958 0.006076 0.553426 -0.052126 3 C 0.361914 0.000137 0.553317 -0.052128 -0.043942 0.006076 4 C -0.008912 0.001099 -0.016934 0.000631 -0.022830 -0.000074 5 H -0.000034 -0.000379 0.002109 0.000020 -0.004214 0.000297 6 H -0.000381 -0.000034 -0.004216 0.000298 0.002107 0.000020 7 C 0.005215 -0.051199 -0.031228 -0.000155 -0.023528 0.005698 8 H -0.000112 -0.000656 0.001687 -0.000001 -0.005864 -0.000050 9 H -0.000156 -0.000666 0.001074 0.000017 0.003493 -0.000199 10 C -0.051196 0.005215 -0.023520 0.005697 -0.031230 -0.000156 11 H -0.000656 -0.000112 -0.005869 -0.000050 0.001690 -0.000001 12 H -0.000666 -0.000156 0.003495 -0.000199 0.001073 0.000017 13 H 0.613631 -0.000004 -0.042416 -0.007993 0.007379 -0.000145 14 H -0.000004 0.613630 0.007379 -0.000145 -0.042415 -0.007994 15 C -0.042416 0.007379 4.906377 0.367134 0.509959 -0.051753 16 H -0.007993 -0.000145 0.367134 0.624212 -0.051745 -0.007408 17 C 0.007379 -0.042415 0.509959 -0.051745 4.906170 0.367129 18 H -0.000145 -0.007994 -0.051753 -0.007408 0.367129 0.624221 19 O -0.000011 0.000524 0.000474 0.000001 0.000579 -0.000014 20 O 0.000524 -0.000011 0.000581 -0.000014 0.000474 0.000001 21 C -0.000038 -0.000038 -0.000126 0.000000 -0.000126 0.000000 22 H 0.000009 0.000009 -0.000061 0.000000 -0.000061 0.000000 23 H 0.000000 0.000000 0.000006 0.000000 0.000006 0.000000 19 20 21 22 23 1 C 0.230648 -0.039160 -0.058168 0.004886 0.003979 2 C -0.010797 -0.000388 0.000261 0.000713 -0.000074 3 C -0.000389 -0.010803 0.000261 0.000713 -0.000074 4 C -0.039162 0.230610 -0.058173 0.004883 0.003982 5 H -0.036732 0.002501 0.005649 -0.000393 0.000082 6 H 0.002500 -0.036736 0.005648 -0.000394 0.000082 7 C -0.004494 0.000319 -0.000445 0.000523 0.000065 8 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 9 H 0.013076 0.000123 -0.000290 -0.001800 0.000259 10 C 0.000321 -0.004490 -0.000444 0.000521 0.000065 11 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 12 H 0.000123 0.013067 -0.000290 -0.001798 0.000258 13 H -0.000011 0.000524 -0.000038 0.000009 0.000000 14 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 15 C 0.000474 0.000581 -0.000126 -0.000061 0.000006 16 H 0.000001 -0.000014 0.000000 0.000000 0.000000 17 C 0.000579 0.000474 -0.000126 -0.000061 0.000006 18 H -0.000014 0.000001 0.000000 0.000000 0.000000 19 O 8.190564 -0.042474 0.255618 -0.050903 -0.035477 20 O -0.042474 8.190628 0.255651 -0.050904 -0.035480 21 C 0.255618 0.255651 4.669087 0.360630 0.366200 22 H -0.050903 -0.050904 0.360630 0.665396 -0.072749 23 H -0.035477 -0.035480 0.366200 -0.072749 0.618342 Mulliken charges: 1 1 C 0.074822 2 C -0.149473 3 C -0.149482 4 C 0.074771 5 H 0.168170 6 H 0.168155 7 C -0.285521 8 H 0.146375 9 H 0.146527 10 C -0.285488 11 H 0.146378 12 H 0.146520 13 H 0.122810 14 H 0.122803 15 C -0.110663 16 H 0.115825 17 C -0.110659 18 H 0.115828 19 O -0.473978 20 O -0.474019 21 C 0.199162 22 H 0.140604 23 H 0.150533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242992 2 C -0.026670 3 C -0.026672 4 C 0.242927 7 C 0.007382 10 C 0.007411 15 C 0.005161 17 C 0.005169 19 O -0.473978 20 O -0.474019 21 C 0.490298 APT charges: 1 1 C 0.345881 2 C 0.123412 3 C 0.123629 4 C 0.345676 5 H 0.008143 6 H 0.008104 7 C 0.068949 8 H -0.041904 9 H -0.021299 10 C 0.068953 11 H -0.041898 12 H -0.021303 13 H -0.027094 14 H -0.027099 15 C -0.099358 16 H 0.001919 17 C -0.099025 18 H 0.001904 19 O -0.678579 20 O -0.678382 21 C 0.788443 22 H -0.070682 23 H -0.078394 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.354024 2 C 0.096313 3 C 0.096535 4 C 0.353781 7 C 0.005746 10 C 0.005752 15 C -0.097438 17 C -0.097121 19 O -0.678579 20 O -0.678382 21 C 0.639368 Electronic spatial extent (au): = 1462.9372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0009 XZ= -2.5914 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0009 XZ= -2.5914 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3442 YYY= -0.0027 ZZZ= -4.5867 XYY= 4.5873 XXY= 0.0042 XXZ= 2.3254 XZZ= -4.2953 YZZ= 0.0015 YYZ= -4.6289 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4007 YYYY= -454.0307 ZZZZ= -400.8073 XXXY= -0.0100 XXXZ= -25.2342 YYYX= 0.0006 YYYZ= 0.0009 ZZZX= 1.4105 ZZZY= -0.0062 XXYY= -270.3240 XXZZ= -230.4655 YYZZ= -137.0199 XXYZ= 0.0062 YYXZ= -2.4751 ZZXY= 0.0016 N-N= 6.505227286666D+02 E-N=-2.466014027240D+03 KE= 4.958562945076D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176846 29.026247 2 O -19.176821 29.026262 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186436 15.889671 7 O -10.186411 15.884845 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876089 11 O -10.168859 15.885789 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721634 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895179 19 O -0.614510 1.756407 20 O -0.603977 1.457277 21 O -0.584675 1.408520 22 O -0.532357 1.336068 23 O -0.511507 1.178771 24 O -0.494175 0.996073 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142234 28 O -0.441062 1.574476 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719083 32 O -0.384144 1.292311 33 O -0.373262 1.574618 34 O -0.355250 2.367371 35 O -0.348812 1.413686 36 O -0.328576 1.796838 37 O -0.319424 1.469874 38 O -0.317079 1.391341 39 O -0.286252 1.368569 40 O -0.198000 1.279610 41 O -0.185601 1.798684 42 V -0.006977 1.479622 43 V 0.010181 1.673665 44 V 0.083769 0.939872 45 V 0.112318 0.984334 46 V 0.119120 1.771722 47 V 0.122466 1.841656 48 V 0.123158 1.000115 49 V 0.135169 1.073539 50 V 0.144246 1.535750 51 V 0.145263 1.041254 52 V 0.163925 1.653018 53 V 0.171448 1.388950 54 V 0.177644 1.367547 55 V 0.192704 1.270969 56 V 0.197720 2.353037 57 V 0.203004 1.219677 58 V 0.228814 1.314948 59 V 0.236115 1.143405 60 V 0.242695 1.411917 61 V 0.249130 1.439856 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752510 65 V 0.370111 2.525420 66 V 0.432155 1.929601 67 V 0.473978 1.814193 68 V 0.477944 1.842597 69 V 0.491399 1.615899 70 V 0.508272 2.036060 71 V 0.523157 2.095907 72 V 0.546507 2.522718 73 V 0.547872 1.755687 74 V 0.548669 2.108023 75 V 0.568897 2.371413 76 V 0.579354 2.171803 77 V 0.607446 2.323651 78 V 0.613359 1.951016 79 V 0.618222 1.942367 80 V 0.636317 2.359064 81 V 0.663101 2.521634 82 V 0.678638 2.532029 83 V 0.712839 2.399729 84 V 0.722948 2.418593 85 V 0.740950 2.512552 86 V 0.751916 2.579599 87 V 0.775339 2.173989 88 V 0.795756 2.393436 89 V 0.798762 2.614821 90 V 0.810662 2.533628 91 V 0.828479 2.500892 92 V 0.841994 2.285386 93 V 0.854436 2.766166 94 V 0.864518 2.706303 95 V 0.880619 2.597233 96 V 0.884470 2.488945 97 V 0.885197 2.711168 98 V 0.887090 2.867999 99 V 0.898057 2.577372 100 V 0.913802 2.700589 101 V 0.937174 2.656078 102 V 0.940278 2.589280 103 V 0.951221 2.714832 104 V 1.007968 2.256236 105 V 1.014398 2.335460 106 V 1.022973 2.836241 107 V 1.027192 2.465820 108 V 1.092046 3.076250 109 V 1.099176 2.655340 110 V 1.114142 2.822319 111 V 1.149190 2.615964 112 V 1.151810 2.999928 113 V 1.189379 2.470830 114 V 1.204062 2.547918 115 V 1.251297 2.394833 116 V 1.264443 2.522738 117 V 1.367271 2.620182 118 V 1.370432 2.851946 119 V 1.398344 2.557563 120 V 1.427156 2.655787 121 V 1.432168 2.569783 122 V 1.438606 2.643343 123 V 1.475733 2.604470 124 V 1.492054 2.727512 125 V 1.526436 2.731791 126 V 1.585305 2.729158 127 V 1.639972 2.848224 128 V 1.661074 2.867752 129 V 1.720401 2.847918 130 V 1.723417 2.955694 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794202 3.089679 134 V 1.859996 3.080301 135 V 1.877739 3.223168 136 V 1.885291 3.368956 137 V 1.908433 3.243744 138 V 1.935589 3.247648 139 V 1.958243 3.420390 140 V 1.976491 3.549542 141 V 1.978281 3.713128 142 V 1.981006 3.536750 143 V 2.000548 3.502650 144 V 2.019345 3.666129 145 V 2.041528 3.521301 146 V 2.088855 3.490861 147 V 2.120258 3.689688 148 V 2.140781 3.517670 149 V 2.160264 3.640900 150 V 2.230029 3.505799 151 V 2.254890 3.549559 152 V 2.262093 3.557703 153 V 2.279788 3.600079 154 V 2.291937 3.680189 155 V 2.309523 3.817475 156 V 2.318515 3.601865 157 V 2.371179 3.779065 158 V 2.401492 3.844875 159 V 2.434363 3.875186 160 V 2.448046 3.771086 161 V 2.451423 3.854443 162 V 2.484060 3.927443 163 V 2.522273 3.909366 164 V 2.545401 4.007241 165 V 2.598869 4.362494 166 V 2.627361 4.427675 167 V 2.645162 4.262090 168 V 2.675715 4.223320 169 V 2.692961 4.304419 170 V 2.694419 4.369130 171 V 2.736160 4.291609 172 V 2.765835 4.302922 173 V 2.803847 4.577471 174 V 2.866822 4.485872 175 V 2.879869 4.651798 176 V 2.944552 4.768070 177 V 3.105787 4.916535 178 V 3.131140 4.838646 179 V 4.006180 10.862386 180 V 4.105673 10.794415 181 V 4.127679 10.147677 182 V 4.252013 10.394788 183 V 4.268109 10.249955 184 V 4.362041 10.479332 185 V 4.370214 10.258817 186 V 4.448550 10.340454 187 V 4.489378 10.367801 188 V 4.649642 10.705345 189 V 4.874502 11.552500 Total kinetic energy from orbitals= 4.958562945076D+02 Exact polarizability: 121.195 -0.004 96.577 -6.400 0.002 86.091 Approx polarizability: 204.024 -0.018 180.116 -8.212 -0.004 127.239 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 --- -528.9540 -6.1589 -0.0003 0.0009 0.0012 2.3576 Low frequencies --- 12.7535 98.5138 123.2443 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5923821 5.1139930 9.0112013 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 -- -528.9540 98.5082 123.2400 Red. masses -- 6.9477 4.2688 2.4714 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 2 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 3 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 4 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 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 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 8 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 9 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 10 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 11 1 -0.11 0.02 0.11 -0.07 0.10 -0.02 0.05 0.01 0.02 12 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 13 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 14 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 15 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 16 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 17 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 18 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 19 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 20 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 23 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1219 172.9571 199.8758 Red. masses -- 4.5112 4.0382 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0264 0.4462 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 2 6 -0.21 -0.07 -0.16 0.04 0.00 0.06 0.00 0.02 0.01 3 6 0.21 -0.07 0.16 0.04 0.00 0.06 0.00 0.02 -0.01 4 6 -0.06 0.07 -0.09 0.02 0.00 0.09 0.01 -0.02 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 6 0.03 0.01 -0.05 0.21 0.00 0.11 0.16 -0.01 0.05 8 1 0.20 0.04 -0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 9 1 0.10 0.05 0.13 0.24 -0.02 0.23 0.31 0.16 0.31 10 6 -0.03 0.01 0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 11 1 -0.20 0.04 0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 12 1 -0.10 0.05 -0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 13 1 0.28 -0.08 0.22 0.04 0.00 0.07 0.03 0.01 -0.02 14 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 -0.03 0.01 0.02 15 6 0.08 -0.02 0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 16 1 0.16 -0.05 0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 17 6 -0.08 -0.02 -0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 18 1 -0.16 -0.05 -0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 19 8 0.08 0.02 0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 20 8 -0.08 0.02 -0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 21 6 0.00 -0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 22 1 0.00 -0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 23 1 0.00 0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.3116 278.3900 369.6461 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.25 0.00 -0.05 0.01 0.12 0.12 0.00 0.16 2 6 0.06 0.10 0.08 0.05 -0.01 -0.10 0.12 0.01 0.04 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 0.12 -0.01 0.04 4 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 0.12 0.00 0.16 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 6 0.04 0.08 0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 8 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 -0.32 0.00 0.15 9 1 0.05 0.10 0.06 -0.01 0.00 -0.14 -0.19 0.01 -0.28 10 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 11 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 -0.32 0.00 0.15 12 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 -0.19 -0.01 -0.28 13 1 0.00 0.09 -0.06 0.08 0.01 -0.12 0.20 -0.03 0.08 14 1 0.00 0.09 0.06 0.08 -0.01 -0.12 0.20 0.03 0.08 15 6 -0.02 0.12 -0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 16 1 -0.02 0.14 -0.05 0.46 0.00 0.23 -0.15 -0.02 -0.18 17 6 0.02 0.12 0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 18 1 0.02 0.14 0.05 0.46 0.00 0.23 -0.15 0.02 -0.18 19 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 -0.03 -0.01 -0.03 20 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 -0.03 0.01 -0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 0.04 0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 0.13 -0.01 0.00 0.07 10 11 12 A A A Frequencies -- 507.8308 539.4904 592.9266 Red. masses -- 4.7182 4.0273 3.8955 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5672 0.8417 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 0.18 2 6 0.11 0.05 0.02 -0.02 -0.03 0.14 0.10 0.04 -0.01 3 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 -0.11 0.03 0.01 4 6 0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 5 1 -0.13 0.03 -0.12 0.10 0.05 0.11 0.24 0.04 0.23 6 1 0.13 0.03 0.12 -0.10 0.05 -0.11 -0.23 0.04 -0.23 7 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 0.01 -0.06 -0.05 8 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 -0.17 -0.03 0.11 9 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 -0.05 -0.08 -0.25 10 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 -0.01 -0.06 0.04 11 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 0.17 -0.03 -0.11 12 1 0.02 -0.10 0.17 0.08 0.09 -0.12 0.05 -0.08 0.25 13 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 0.05 0.02 -0.02 14 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 -0.05 0.02 0.02 15 6 0.14 0.04 0.20 0.21 -0.14 0.00 0.03 0.06 0.16 16 1 0.31 -0.03 0.37 0.45 -0.05 0.11 0.18 -0.04 0.33 17 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.07 -0.16 18 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 -0.18 -0.04 -0.33 19 8 0.06 0.03 0.06 -0.01 0.01 -0.01 -0.05 -0.03 -0.06 20 8 -0.06 0.03 -0.06 0.01 0.01 0.01 0.05 -0.03 0.06 21 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 23 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6486 707.4182 745.6972 Red. masses -- 5.4319 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8930 31.6181 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 2 6 -0.02 0.31 -0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 3 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 4 6 0.05 0.02 0.08 0.01 -0.02 -0.03 -0.09 -0.02 0.09 5 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 6 1 0.21 0.00 0.15 -0.26 0.06 -0.19 0.14 0.22 -0.04 7 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 8 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 9 1 0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 0.04 0.07 10 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 11 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 12 1 0.09 0.04 0.03 0.00 0.02 0.02 0.03 -0.04 0.07 13 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 14 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 15 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 16 1 -0.03 0.21 0.07 0.31 -0.03 0.24 0.27 -0.07 0.22 17 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 18 1 -0.03 -0.21 0.08 0.31 0.03 0.24 0.27 0.07 0.22 19 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 22 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 23 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 16 17 18 A A A Frequencies -- 782.9349 811.9935 834.9580 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7149 0.0035 19.2611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.08 0.07 -0.02 0.08 0.06 -0.05 2 6 -0.02 -0.05 0.00 -0.02 0.06 -0.01 0.02 -0.02 0.01 3 6 -0.02 0.05 0.00 0.02 0.06 0.01 -0.02 -0.02 -0.01 4 6 -0.01 0.02 0.00 -0.08 0.07 0.02 -0.08 0.06 0.05 5 1 0.37 0.21 0.32 -0.17 -0.05 -0.21 -0.36 -0.21 -0.42 6 1 0.36 -0.21 0.32 0.18 -0.05 0.21 0.36 -0.21 0.42 7 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.03 0.02 0.01 0.06 8 1 0.15 -0.12 -0.15 0.06 -0.03 -0.11 -0.07 -0.02 0.15 9 1 0.07 0.09 0.16 0.00 -0.04 0.10 -0.03 -0.01 -0.05 10 6 -0.03 0.03 -0.02 0.03 -0.02 0.03 -0.02 0.01 -0.06 11 1 0.15 0.12 -0.15 -0.06 -0.03 0.11 0.07 -0.01 -0.15 12 1 0.07 -0.09 0.16 0.00 -0.04 -0.10 0.03 -0.02 0.05 13 1 0.06 0.03 0.08 -0.47 0.14 -0.25 0.17 -0.05 0.10 14 1 0.06 -0.03 0.08 0.47 0.14 0.25 -0.17 -0.05 -0.10 15 6 -0.03 0.00 -0.03 0.10 -0.04 0.03 -0.06 0.01 0.00 16 1 0.22 -0.09 0.21 -0.15 0.00 -0.17 0.14 -0.04 0.18 17 6 -0.03 0.00 -0.03 -0.10 -0.04 -0.02 0.06 0.01 0.00 18 1 0.22 0.09 0.21 0.15 0.00 0.17 -0.14 -0.04 -0.18 19 8 0.01 -0.03 0.00 0.04 -0.05 -0.03 0.00 -0.01 0.01 20 8 0.01 0.03 0.00 -0.04 -0.05 0.03 0.00 -0.01 -0.01 21 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 22 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 23 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 840.1824 855.6423 875.7954 Red. masses -- 2.2424 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2021 20.3066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.17 -0.08 2 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 3 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 4 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 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 -0.35 0.38 -0.20 7 6 -0.11 0.14 0.10 0.04 0.06 0.08 0.02 0.01 -0.01 8 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 9 1 0.08 0.41 0.35 -0.13 -0.17 -0.17 0.01 0.04 -0.05 10 6 -0.11 -0.14 0.10 0.04 -0.06 0.08 -0.02 0.01 0.01 11 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 12 1 0.08 -0.41 0.35 -0.13 0.17 -0.17 -0.01 0.04 0.05 13 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 14 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 15 6 0.05 -0.01 -0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 16 1 0.03 0.02 -0.09 0.26 0.01 0.15 0.13 0.01 0.10 17 6 0.05 0.01 -0.05 -0.01 0.01 -0.04 0.04 0.02 0.03 18 1 0.03 -0.02 -0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 21 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8136 948.4794 961.8779 Red. masses -- 2.2220 3.1703 1.2946 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6381 48.5510 1.5858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 2 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 3 6 0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 4 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 5 1 0.01 0.10 0.11 -0.39 0.20 0.06 0.12 0.20 0.15 6 1 -0.01 0.11 -0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 7 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 8 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 9 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 10 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 11 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.01 -0.15 -0.02 12 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 13 1 0.05 0.11 0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 14 1 -0.05 0.11 -0.25 0.05 -0.02 0.08 0.50 0.07 0.15 15 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 16 1 -0.22 -0.24 0.07 0.22 0.04 0.11 -0.25 0.10 -0.20 17 6 0.04 -0.04 -0.04 0.02 0.01 0.04 0.03 -0.02 0.04 18 1 0.22 -0.24 -0.07 -0.22 0.04 -0.11 -0.24 -0.09 -0.19 19 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 20 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 21 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 22 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 23 1 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4823 1006.9274 1012.1109 Red. masses -- 1.7850 5.4115 1.7602 Frc consts -- 0.9742 3.2327 1.0624 IR Inten -- 12.8702 19.5940 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 2 6 0.01 -0.10 0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 3 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 6 0.01 0.02 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 5 1 -0.08 0.04 -0.01 0.15 0.24 -0.08 0.08 0.01 0.05 6 1 0.07 0.04 0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 7 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 8 1 -0.06 0.07 0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 9 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 10 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 11 1 0.06 0.08 -0.12 0.04 0.12 0.00 0.01 0.05 -0.06 12 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 13 1 0.12 -0.11 -0.01 -0.23 0.01 -0.02 -0.49 0.00 -0.33 14 1 -0.14 -0.12 0.00 -0.24 -0.01 -0.03 0.48 0.00 0.33 15 6 0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 16 1 -0.51 0.13 -0.32 0.09 -0.01 0.04 0.15 -0.03 0.27 17 6 -0.03 0.04 -0.12 0.00 0.00 -0.03 0.08 0.06 -0.05 18 1 0.52 0.13 0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 19 8 0.00 -0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 23 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1022.2488 1053.6151 1071.0832 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1595 5.9491 97.2704 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 2 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 3 6 0.05 0.13 0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 4 6 0.01 0.02 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 5 1 -0.01 -0.13 -0.09 -0.06 0.00 0.03 0.29 -0.50 -0.16 6 1 -0.01 0.13 -0.09 0.06 0.00 -0.03 0.29 0.50 -0.16 7 6 0.03 0.15 -0.06 0.17 -0.01 0.01 -0.01 -0.01 0.02 8 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 9 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 10 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 11 1 0.03 -0.17 -0.06 0.25 0.05 -0.38 0.00 -0.12 -0.05 12 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 -0.03 0.10 0.06 13 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 14 1 0.15 -0.17 -0.33 0.13 0.07 0.06 0.14 0.03 0.08 15 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 0.01 -0.03 0.00 16 1 0.03 0.07 0.21 0.00 -0.01 -0.08 -0.05 -0.08 -0.01 17 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 0.01 0.03 0.00 18 1 0.03 -0.07 0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 19 8 0.01 0.00 -0.01 0.02 0.01 -0.01 0.08 0.00 -0.06 20 8 0.01 0.00 -0.01 -0.02 0.01 0.01 0.08 0.00 -0.06 21 6 -0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 0.13 22 1 -0.01 0.00 0.02 0.00 0.05 0.00 -0.09 0.00 0.11 23 1 -0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 0.11 31 32 33 A A A Frequencies -- 1095.2422 1111.4626 1158.0975 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6334 0.6261 6.9877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 2 6 0.02 -0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 5 1 -0.58 -0.12 -0.04 0.03 -0.03 0.00 0.02 -0.01 -0.01 6 1 0.59 -0.11 0.04 0.03 0.03 0.00 0.02 0.01 -0.01 7 6 -0.04 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 8 1 0.05 -0.01 -0.08 -0.03 -0.24 0.11 0.01 0.03 -0.02 9 1 0.01 0.05 0.09 -0.01 -0.16 0.12 -0.01 -0.03 0.02 10 6 0.04 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 11 1 -0.05 -0.01 0.08 -0.03 0.24 0.11 0.01 -0.03 -0.02 12 1 -0.01 0.05 -0.09 -0.01 0.16 0.12 -0.01 0.03 0.02 13 1 0.04 -0.03 0.01 0.10 0.03 -0.31 0.02 0.00 -0.02 14 1 -0.04 -0.03 -0.01 0.10 -0.03 -0.31 0.02 0.00 -0.02 15 6 -0.02 0.01 0.01 -0.04 0.10 0.03 0.00 0.00 0.00 16 1 0.01 0.01 0.02 0.13 0.47 -0.10 -0.01 -0.02 0.01 17 6 0.02 0.01 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 18 1 -0.01 0.01 -0.02 0.13 -0.47 -0.10 -0.01 0.02 0.01 19 8 0.10 0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 0.05 20 8 -0.10 0.04 0.10 0.01 0.00 0.00 0.02 0.01 0.05 21 6 0.00 -0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 22 1 0.00 0.19 0.00 -0.01 0.00 0.01 0.61 0.00 -0.29 23 1 0.00 0.16 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5125 1184.7514 1206.1417 Red. masses -- 1.1413 1.1723 1.8395 Frc consts -- 0.9435 0.9695 1.5767 IR Inten -- 46.9997 0.1714 208.1167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.06 0.05 0.05 2 6 -0.02 0.00 0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 3 6 -0.02 0.00 0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 4 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 5 1 0.00 0.03 0.05 0.00 0.01 0.01 -0.31 0.31 0.18 6 1 0.00 -0.03 0.05 0.00 0.00 0.00 -0.31 -0.31 0.18 7 6 0.01 0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 8 1 -0.02 -0.03 0.05 0.00 0.10 -0.04 -0.07 -0.27 0.20 9 1 0.06 0.28 -0.19 0.02 0.08 -0.05 0.02 0.01 -0.02 10 6 0.01 -0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 11 1 -0.02 0.02 0.05 -0.01 0.10 0.05 -0.07 0.27 0.20 12 1 0.06 -0.29 -0.19 -0.01 0.04 0.03 0.02 -0.01 -0.02 13 1 -0.20 -0.02 0.39 0.28 0.05 -0.43 0.10 0.00 -0.18 14 1 -0.17 0.02 0.34 -0.31 0.05 0.48 0.10 0.00 -0.18 15 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 -0.01 0.00 16 1 0.18 0.40 -0.16 -0.15 -0.33 0.14 -0.10 -0.23 0.09 17 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.00 0.01 0.00 18 1 0.16 -0.36 -0.15 0.17 -0.38 -0.15 -0.10 0.23 0.09 19 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 -0.08 20 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 21 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 0.05 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.03 23 1 -0.04 0.00 0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 37 38 39 A A A Frequencies -- 1207.9837 1236.3023 1298.8934 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1262 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 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 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 8 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 9 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 10 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 11 1 0.00 0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 12 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 13 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 14 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 16 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 18 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 19 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 20 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2531 1318.6898 1371.3462 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.05 -0.02 0.10 0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 -0.05 0.02 0.10 -0.02 -0.01 0.03 4 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 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 6 0.00 0.00 0.01 0.01 0.12 -0.08 0.02 0.08 -0.06 8 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 -0.08 -0.24 0.19 9 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 -0.06 -0.36 0.27 10 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 -0.02 0.08 0.06 11 1 -0.01 0.05 0.03 -0.07 0.23 0.17 0.08 -0.24 -0.18 12 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 0.06 -0.36 -0.27 13 1 0.00 0.00 0.00 0.02 0.02 0.02 0.17 -0.01 -0.28 14 1 0.00 0.00 0.00 0.02 -0.02 0.02 -0.17 -0.01 0.28 15 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.04 0.02 16 1 0.01 0.01 0.00 0.09 0.14 -0.09 0.11 0.24 -0.09 17 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.04 -0.02 18 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 -0.11 0.24 0.09 19 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 43 44 45 A A A Frequencies -- 1403.4338 1453.8154 1464.4747 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0213 4.2185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.21 0.01 -0.04 0.03 0.03 2 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 3 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.07 -0.21 0.01 0.04 0.03 -0.03 5 1 0.01 0.00 0.01 0.39 -0.15 -0.17 0.10 -0.14 -0.05 6 1 -0.01 0.00 -0.01 0.39 0.15 -0.17 -0.10 -0.14 0.05 7 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 8 1 0.07 0.16 -0.11 0.02 0.24 -0.17 -0.02 0.02 0.01 9 1 0.01 0.24 -0.16 0.07 0.20 -0.11 0.02 0.05 0.00 10 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 11 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 0.02 0.02 -0.01 12 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 -0.02 0.05 0.00 13 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 0.01 0.00 0.00 14 1 -0.21 0.05 0.30 0.04 0.03 -0.27 -0.01 0.00 0.00 15 6 -0.01 -0.06 0.00 0.04 0.06 -0.03 0.00 0.00 0.00 16 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 0.01 -0.01 17 6 0.01 -0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 18 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 0.01 0.01 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 -0.70 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1482.7938 1521.1309 1540.2698 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0692 1.3317 6.2179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 2 6 0.09 0.00 -0.12 -0.01 0.01 0.01 0.02 -0.02 -0.02 3 6 0.09 0.00 -0.12 0.01 0.01 -0.01 0.02 0.02 -0.02 4 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 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 6 -0.01 0.03 0.01 0.01 -0.04 -0.04 -0.01 0.04 0.05 8 1 -0.06 -0.05 0.10 -0.36 0.25 0.21 0.35 -0.26 -0.18 9 1 -0.01 -0.09 0.17 0.23 0.26 0.37 -0.23 -0.26 -0.34 10 6 -0.01 -0.03 0.01 -0.01 -0.04 0.04 -0.01 -0.04 0.05 11 1 -0.06 0.05 0.10 0.36 0.25 -0.21 0.35 0.26 -0.18 12 1 -0.01 0.09 0.17 -0.23 0.26 -0.37 -0.23 0.26 -0.34 13 1 -0.30 0.00 0.41 -0.02 0.01 0.02 0.00 0.02 0.03 14 1 -0.30 0.00 0.41 0.02 0.01 -0.02 0.00 -0.02 0.03 15 6 -0.02 0.11 0.03 -0.02 -0.01 0.02 -0.02 -0.06 0.02 16 1 -0.20 -0.23 0.18 0.02 0.06 -0.01 0.03 0.05 -0.02 17 6 -0.02 -0.11 0.03 0.02 -0.01 -0.02 -0.02 0.06 0.02 18 1 -0.20 0.23 0.18 -0.02 0.06 0.01 0.03 -0.05 -0.02 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 0.02 23 1 0.00 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 0.08 49 50 51 A A A Frequencies -- 1559.5600 1583.0281 1601.6589 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2848 1.6183 5.5122 IR Inten -- 8.0917 7.1361 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.05 0.08 0.06 0.00 0.00 0.00 -0.14 0.08 0.17 3 6 -0.05 -0.08 0.06 0.00 0.00 0.00 0.14 0.08 -0.17 4 6 0.00 0.13 -0.01 -0.01 0.00 0.00 0.01 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 6 -0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 8 1 0.28 -0.08 -0.22 -0.04 0.03 0.03 0.11 -0.06 -0.09 9 1 -0.14 -0.07 -0.37 0.03 0.04 0.03 -0.04 -0.01 -0.23 10 6 -0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 0.03 11 1 0.28 0.09 -0.22 -0.04 -0.03 0.03 -0.11 -0.06 0.09 12 1 -0.14 0.07 -0.37 0.03 -0.04 0.03 0.04 -0.01 0.23 13 1 -0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 0.10 0.25 14 1 -0.06 0.09 0.02 0.00 0.00 0.00 0.14 0.10 -0.25 15 6 0.07 0.22 -0.05 0.00 0.00 0.00 -0.15 -0.12 0.16 16 1 -0.15 -0.21 0.10 0.00 0.00 0.00 0.09 0.45 -0.04 17 6 0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 -0.16 18 1 -0.15 0.21 0.10 0.00 0.00 0.00 -0.09 0.45 0.04 19 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 -0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 23 1 0.00 0.00 0.04 -0.09 0.00 0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3648 3020.9979 3036.2979 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5679 106.8243 72.4645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 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 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 8 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 9 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 10 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 11 1 0.46 -0.22 0.47 -0.02 0.01 -0.02 0.45 -0.21 0.45 12 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 23 1 0.00 0.00 0.00 -0.52 0.00 -0.12 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2309 3069.1602 3087.4347 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3302 7.6703 35.9461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.06 0.02 0.00 8 1 0.00 0.00 0.00 0.07 0.04 0.08 0.12 0.07 0.14 9 1 -0.06 0.02 0.02 0.63 -0.25 -0.18 0.60 -0.24 -0.18 10 6 0.00 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 0.00 11 1 0.00 0.00 0.00 -0.06 0.04 -0.08 0.12 -0.07 0.14 12 1 -0.06 -0.02 0.02 -0.62 -0.24 0.18 0.60 0.24 -0.18 13 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 14 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 23 1 -0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 58 59 60 A A A Frequencies -- 3153.4977 3159.2626 3171.8907 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9098 5.8046 49.5665 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 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 9 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 12 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 13 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 14 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 15 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 16 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 17 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 18 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8105 3290.8770 3307.6188 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7642 0.0868 1.5907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 2 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 5 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.44 0.53 6 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.17 0.43 0.52 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.01 -0.01 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 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864031782.118891902.47486 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00007 Z 0.01598 -0.00007 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): 1.91005 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.5 (Joules/Mol) 121.69729 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.31 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.54 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 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 0.431434D-73 -73.365086 -168.929354 Total V=0 0.691099D+16 15.839540 36.471890 Vib (Bot) 0.913431D-87 -87.039324 -200.415451 Vib (Bot) 1 0.208395D+01 0.318888 0.734267 Vib (Bot) 2 0.165695D+01 0.219309 0.504977 Vib (Bot) 3 0.150678D+01 0.178049 0.409974 Vib (Bot) 4 0.116405D+01 0.065970 0.151902 Vib (Bot) 5 0.997644D+00 -0.001025 -0.002359 Vib (Bot) 6 0.800996D+00 -0.096369 -0.221899 Vib (Bot) 7 0.691206D+00 -0.160393 -0.369318 Vib (Bot) 8 0.492642D+00 -0.307469 -0.707973 Vib (Bot) 9 0.321381D+00 -0.492979 -1.135127 Vib (Bot) 10 0.293817D+00 -0.531923 -1.224799 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371739 Vib (Bot) 12 0.251806D+00 -0.598935 -1.379098 Vib (V=0) 0.146320D+03 2.165302 4.985793 Vib (V=0) 1 0.264310D+01 0.422113 0.971951 Vib (V=0) 2 0.223074D+01 0.348450 0.802335 Vib (V=0) 3 0.208757D+01 0.319641 0.736001 Vib (V=0) 4 0.176689D+01 0.247209 0.569219 Vib (V=0) 5 0.161593D+01 0.208422 0.479909 Vib (V=0) 6 0.144424D+01 0.159640 0.367585 Vib (V=0) 7 0.135309D+01 0.131327 0.302392 Vib (V=0) 8 0.120192D+01 0.079877 0.183923 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640706D+06 5.806659 13.370326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018169 -0.000031675 0.000019935 2 6 0.000022895 0.000006356 -0.000004882 3 6 0.000001906 -0.000011798 0.000000777 4 6 0.000012592 0.000029246 0.000009608 5 1 0.000006466 -0.000001946 -0.000004928 6 1 -0.000001077 0.000002057 0.000001603 7 6 -0.000007105 -0.000005149 0.000015320 8 1 0.000003649 0.000001558 0.000000842 9 1 0.000007743 -0.000005022 -0.000010187 10 6 -0.000006644 0.000006632 0.000008642 11 1 0.000003270 -0.000001120 0.000001541 12 1 0.000010832 0.000005518 -0.000008229 13 1 0.000000348 -0.000000155 -0.000005714 14 1 -0.000005479 -0.000000869 -0.000002143 15 6 0.000006780 -0.000010264 -0.000001795 16 1 0.000000465 -0.000000565 -0.000001377 17 6 -0.000010355 0.000012806 -0.000005741 18 1 -0.000000267 0.000001175 -0.000000560 19 8 0.000017495 0.000052601 0.000016037 20 8 0.000011080 -0.000051500 0.000018337 21 6 -0.000044976 0.000000961 -0.000039713 22 1 -0.000010334 -0.000000005 -0.000003992 23 1 -0.000001116 0.000001158 -0.000003381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052601 RMS 0.000014875 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044834 RMS 0.000006184 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 -0.56555 -0.56522 -0.16959 0.16957 0.14498 D21 D11 D13 R2 D58 1 -0.14493 -0.11839 0.11837 0.11437 -0.11054 Angle between quadratic step and forces= 81.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028128 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37628 -0.00001 0.00000 -0.00036 -0.00036 4.37591 R2 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R3 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R4 2.63216 -0.00001 0.00000 0.00004 0.00004 2.63220 R5 2.86312 0.00000 0.00000 0.00004 0.00004 2.86316 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.62030 0.00001 0.00000 0.00000 0.00000 2.62029 R8 4.37500 -0.00001 0.00000 0.00087 0.00087 4.37588 R9 2.86318 0.00000 0.00000 -0.00001 -0.00001 2.86316 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.62037 0.00000 0.00000 -0.00008 -0.00008 2.62029 R12 2.03576 0.00000 0.00000 -0.00002 -0.00002 2.03574 R13 2.63230 -0.00002 0.00000 -0.00010 -0.00010 2.63220 R14 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R15 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R16 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R17 4.44353 0.00000 0.00000 -0.00237 -0.00237 4.44116 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R20 4.44359 -0.00001 0.00000 -0.00243 -0.00243 4.44115 R21 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.69199 -0.00004 0.00000 -0.00019 -0.00019 2.69179 R25 2.69194 -0.00004 0.00000 -0.00015 -0.00015 2.69179 R26 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 1.86417 0.00000 0.00000 0.00012 0.00012 1.86429 A2 1.54396 0.00000 0.00000 0.00017 0.00017 1.54413 A3 1.86552 0.00001 0.00000 0.00005 0.00005 1.86557 A4 2.21856 0.00000 0.00000 -0.00002 -0.00002 2.21853 A5 1.90240 -0.00001 0.00000 -0.00012 -0.00012 1.90228 A6 1.99459 0.00000 0.00000 -0.00007 -0.00007 1.99452 A7 1.63575 0.00000 0.00000 0.00003 0.00003 1.63578 A8 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A9 1.72724 0.00000 0.00000 0.00009 0.00009 1.72733 A10 2.01645 0.00000 0.00000 -0.00001 -0.00001 2.01644 A11 2.09875 0.00000 0.00000 0.00003 0.00003 2.09878 A12 2.08088 0.00000 0.00000 -0.00007 -0.00007 2.08081 A13 1.63604 0.00000 0.00000 -0.00025 -0.00025 1.63579 A14 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73924 A15 1.72750 0.00000 0.00000 -0.00016 -0.00016 1.72734 A16 2.01639 0.00000 0.00000 0.00005 0.00005 2.01644 A17 2.09861 0.00000 0.00000 0.00016 0.00016 2.09877 A18 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A19 1.86445 0.00000 0.00000 -0.00016 -0.00016 1.86430 A20 2.21834 0.00000 0.00000 0.00019 0.00019 2.21853 A21 1.90226 -0.00001 0.00000 0.00002 0.00002 1.90228 A22 1.54438 0.00000 0.00000 -0.00024 -0.00024 1.54414 A23 1.86559 0.00001 0.00000 -0.00002 -0.00002 1.86557 A24 1.99446 0.00000 0.00000 0.00006 0.00006 1.99452 A25 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A26 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A27 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A28 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A29 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A30 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A31 2.15589 -0.00001 0.00000 -0.00021 -0.00021 2.15568 A32 1.96754 0.00000 0.00000 -0.00002 -0.00002 1.96752 A33 1.87938 0.00000 0.00000 0.00009 0.00009 1.87947 A34 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A35 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A36 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A37 1.84427 0.00000 0.00000 0.00001 0.00001 1.84427 A38 2.15580 -0.00001 0.00000 -0.00012 -0.00012 2.15568 A39 2.09941 0.00000 0.00000 -0.00003 -0.00003 2.09938 A40 2.06736 0.00000 0.00000 0.00005 0.00005 2.06741 A41 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A42 2.06745 0.00000 0.00000 -0.00004 -0.00004 2.06741 A43 2.09937 0.00000 0.00000 0.00002 0.00002 2.09938 A44 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A45 1.86545 0.00001 0.00000 -0.00001 -0.00001 1.86544 A46 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A47 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A48 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A49 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A50 1.91792 0.00000 0.00000 -0.00004 -0.00004 1.91789 A51 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A52 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A53 1.05485 0.00001 0.00000 0.00068 0.00068 1.05553 A54 1.82350 0.00000 0.00000 0.00048 0.00048 1.82398 A55 1.82357 0.00000 0.00000 0.00042 0.00042 1.82399 D1 -1.13273 0.00000 0.00000 -0.00001 -0.00001 -1.13274 D2 3.11376 0.00000 0.00000 -0.00001 -0.00001 3.11376 D3 0.98648 0.00000 0.00000 0.00004 0.00004 0.98651 D4 2.90779 0.00000 0.00000 -0.00008 -0.00008 2.90771 D5 0.87110 0.00000 0.00000 -0.00007 -0.00007 0.87102 D6 -1.25619 0.00000 0.00000 -0.00003 -0.00003 -1.25622 D7 0.90161 -0.00001 0.00000 -0.00007 -0.00007 0.90154 D8 -1.13508 -0.00001 0.00000 -0.00006 -0.00006 -1.13514 D9 3.02081 -0.00001 0.00000 -0.00001 -0.00001 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0.00001033,0.,0.00000399,0.00000112,-0.00000116,0.00000338|||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 9 minutes 52.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 17:52:54 2017.