Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1508. 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 22-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\exo TS \ex 2_exo TS.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 -0.62827 0.70102 -0.99599 C -0.62803 -0.69982 -0.99684 C 1.09459 -1.35482 0.1007 C 1.0936 1.3548 0.10144 H -0.36723 -1.41552 -1.75314 H -0.36845 1.41771 -1.75173 H 0.93407 2.42867 0.00892 H 0.93529 -2.42863 0.00732 C 0.70262 0.76995 1.43469 H 1.42122 1.14162 2.19487 H -0.28885 1.15943 1.74174 C 0.70295 -0.77102 1.43414 H -0.28851 -1.16117 1.74038 H 1.42139 -1.14293 2.19436 C 2.02337 0.70369 -0.70204 H 2.61809 1.24921 -1.42778 C 2.02372 -0.70264 -0.70254 H 2.61862 -1.24733 -1.42877 O -1.69762 1.16486 -0.19829 O -1.69695 -1.16515 -0.19963 C -2.36099 -0.00062 0.35926 H -2.21739 -0.00124 1.44739 H -3.40313 -0.00071 0.01292 Add virtual bond connecting atoms C3 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C4 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H11 and H22 Dist= 4.29D+00. Add virtual bond connecting atoms H13 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) 1.4008 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.144 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0734 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.145 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.4123 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5074 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.3906 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.5075 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.3907 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R17 R(11,22) 2.27 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.1101 calculate D2E/DX2 analytically ! ! R20 R(13,22) 2.2698 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) 1.0854 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4523 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) 107.7649 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 131.8499 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 109.2001 calculate D2E/DX2 analytically ! ! A4 A(4,1,6) 87.8448 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 102.6393 calculate D2E/DX2 analytically ! ! A6 A(6,1,19) 111.1988 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.7694 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 131.8526 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 109.2085 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 87.8102 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 102.6139 calculate D2E/DX2 analytically ! ! A12 A(5,2,20) 111.2177 calculate D2E/DX2 analytically ! ! A13 A(2,3,8) 98.029 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 97.2221 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 95.613 calculate D2E/DX2 analytically ! ! A16 A(8,3,12) 114.8042 calculate D2E/DX2 analytically ! ! A17 A(8,3,17) 120.6895 calculate D2E/DX2 analytically ! ! A18 A(12,3,17) 120.1925 calculate D2E/DX2 analytically ! ! A19 A(1,4,7) 98.018 calculate D2E/DX2 analytically ! ! A20 A(1,4,9) 97.2451 calculate D2E/DX2 analytically ! ! A21 A(1,4,15) 95.6492 calculate D2E/DX2 analytically ! ! A22 A(7,4,9) 114.8027 calculate D2E/DX2 analytically ! ! A23 A(7,4,15) 120.6816 calculate D2E/DX2 analytically ! ! A24 A(9,4,15) 120.1818 calculate D2E/DX2 analytically ! ! A25 A(4,9,10) 107.9298 calculate D2E/DX2 analytically ! ! A26 A(4,9,11) 109.9142 calculate D2E/DX2 analytically ! ! A27 A(4,9,12) 112.8047 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.7621 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 109.5667 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 110.5861 calculate D2E/DX2 analytically ! ! A31 A(9,11,22) 122.9743 calculate D2E/DX2 analytically ! ! A32 A(3,12,9) 112.809 calculate D2E/DX2 analytically ! ! A33 A(3,12,13) 109.9022 calculate D2E/DX2 analytically ! ! A34 A(3,12,14) 107.9319 calculate D2E/DX2 analytically ! ! A35 A(9,12,13) 110.5874 calculate D2E/DX2 analytically ! ! A36 A(9,12,14) 109.5666 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 105.7665 calculate D2E/DX2 analytically ! ! A38 A(12,13,22) 122.9916 calculate D2E/DX2 analytically ! ! A39 A(4,15,16) 121.1544 calculate D2E/DX2 analytically ! ! A40 A(4,15,17) 117.9409 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 120.1496 calculate D2E/DX2 analytically ! ! A42 A(3,17,15) 117.945 calculate D2E/DX2 analytically ! ! A43 A(3,17,18) 121.1542 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 120.1472 calculate D2E/DX2 analytically ! ! A45 A(1,19,21) 107.4031 calculate D2E/DX2 analytically ! ! A46 A(2,20,21) 107.4018 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6708 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7413 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.2064 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7376 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2065 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.9015 calculate D2E/DX2 analytically ! ! A53 A(11,22,13) 61.4832 calculate D2E/DX2 analytically ! ! A54 A(11,22,21) 103.852 calculate D2E/DX2 analytically ! ! A55 A(13,22,21) 103.8536 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0135 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) -103.4721 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,20) 110.776 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,3) 103.5432 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 0.0576 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,20) -145.6942 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -110.7723 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,5) 145.7421 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,20) -0.0097 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,7) -179.6264 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,9) -63.2061 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,15) 58.2497 calculate D2E/DX2 analytically ! ! D13 D(6,1,4,7) 46.8205 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,9) 163.2408 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,15) -75.3034 calculate D2E/DX2 analytically ! ! D16 D(19,1,4,7) -64.4277 calculate D2E/DX2 analytically ! ! D17 D(19,1,4,9) 51.9926 calculate D2E/DX2 analytically ! ! D18 D(19,1,4,15) 173.4484 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,21) 2.1019 calculate D2E/DX2 analytically ! ! D20 D(4,1,19,21) -112.0526 calculate D2E/DX2 analytically ! ! D21 D(6,1,19,21) 155.3317 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,8) 179.6004 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,12) 63.1813 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,17) -58.2735 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,8) -46.8565 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,12) -163.2756 calculate D2E/DX2 analytically ! ! D27 D(5,2,3,17) 75.2696 calculate D2E/DX2 analytically ! ! D28 D(20,2,3,8) 64.4022 calculate D2E/DX2 analytically ! ! D29 D(20,2,3,12) -52.017 calculate D2E/DX2 analytically ! ! D30 D(20,2,3,17) -173.4718 calculate D2E/DX2 analytically ! ! D31 D(1,2,20,21) -2.0864 calculate D2E/DX2 analytically ! ! D32 D(3,2,20,21) 112.0644 calculate D2E/DX2 analytically ! ! D33 D(5,2,20,21) -155.3635 calculate D2E/DX2 analytically ! ! D34 D(2,3,12,9) -67.2199 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) 56.6942 calculate D2E/DX2 analytically ! ! D36 D(2,3,12,14) 171.5849 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,9) -169.5571 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,13) -45.643 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,14) 69.2477 calculate D2E/DX2 analytically ! ! D40 D(17,3,12,9) 33.6043 calculate D2E/DX2 analytically ! ! D41 D(17,3,12,13) 157.5184 calculate D2E/DX2 analytically ! ! D42 D(17,3,12,14) -87.5909 calculate D2E/DX2 analytically ! ! D43 D(2,3,17,15) 66.454 calculate D2E/DX2 analytically ! ! D44 D(2,3,17,18) -103.6138 calculate D2E/DX2 analytically ! ! D45 D(8,3,17,15) 169.2532 calculate D2E/DX2 analytically ! ! D46 D(8,3,17,18) -0.8146 calculate D2E/DX2 analytically ! ! D47 D(12,3,17,15) -35.2778 calculate D2E/DX2 analytically ! ! D48 D(12,3,17,18) 154.6545 calculate D2E/DX2 analytically ! ! D49 D(1,4,9,10) -171.572 calculate D2E/DX2 analytically ! ! D50 D(1,4,9,11) -56.6814 calculate D2E/DX2 analytically ! ! D51 D(1,4,9,12) 67.2369 calculate D2E/DX2 analytically ! ! D52 D(7,4,9,10) -69.2361 calculate D2E/DX2 analytically ! ! D53 D(7,4,9,11) 45.6545 calculate D2E/DX2 analytically ! ! D54 D(7,4,9,12) 169.5728 calculate D2E/DX2 analytically ! ! D55 D(15,4,9,10) 87.5494 calculate D2E/DX2 analytically ! ! D56 D(15,4,9,11) -157.56 calculate D2E/DX2 analytically ! ! D57 D(15,4,9,12) -33.6416 calculate D2E/DX2 analytically ! ! D58 D(1,4,15,16) 103.5928 calculate D2E/DX2 analytically ! ! D59 D(1,4,15,17) -66.4652 calculate D2E/DX2 analytically ! ! D60 D(7,4,15,16) 0.7857 calculate D2E/DX2 analytically ! ! D61 D(7,4,15,17) -169.2723 calculate D2E/DX2 analytically ! ! D62 D(9,4,15,16) -154.6285 calculate D2E/DX2 analytically ! ! D63 D(9,4,15,17) 35.3135 calculate D2E/DX2 analytically ! ! D64 D(4,9,11,22) 98.6511 calculate D2E/DX2 analytically ! ! D65 D(10,9,11,22) -145.0867 calculate D2E/DX2 analytically ! ! D66 D(12,9,11,22) -26.5488 calculate D2E/DX2 analytically ! ! D67 D(4,9,12,3) 0.0189 calculate D2E/DX2 analytically ! ! D68 D(4,9,12,13) -123.5166 calculate D2E/DX2 analytically ! ! D69 D(4,9,12,14) 120.2805 calculate D2E/DX2 analytically ! ! D70 D(10,9,12,3) -120.2373 calculate D2E/DX2 analytically ! ! D71 D(10,9,12,13) 116.2272 calculate D2E/DX2 analytically ! ! D72 D(10,9,12,14) 0.0244 calculate D2E/DX2 analytically ! ! D73 D(11,9,12,3) 123.566 calculate D2E/DX2 analytically ! ! D74 D(11,9,12,13) 0.0305 calculate D2E/DX2 analytically ! ! D75 D(11,9,12,14) -116.1723 calculate D2E/DX2 analytically ! ! D76 D(9,11,22,13) 29.1178 calculate D2E/DX2 analytically ! ! D77 D(9,11,22,21) -69.3171 calculate D2E/DX2 analytically ! ! D78 D(3,12,13,22) -98.6901 calculate D2E/DX2 analytically ! ! D79 D(9,12,13,22) 26.5077 calculate D2E/DX2 analytically ! ! D80 D(14,12,13,22) 145.0488 calculate D2E/DX2 analytically ! ! D81 D(12,13,22,11) -29.1006 calculate D2E/DX2 analytically ! ! D82 D(12,13,22,21) 69.3317 calculate D2E/DX2 analytically ! ! D83 D(4,15,17,3) -0.0178 calculate D2E/DX2 analytically ! ! D84 D(4,15,17,18) 170.1539 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,3) -170.1796 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) -0.0079 calculate D2E/DX2 analytically ! ! D87 D(1,19,21,20) -3.3158 calculate D2E/DX2 analytically ! ! D88 D(1,19,21,22) 113.7945 calculate D2E/DX2 analytically ! ! D89 D(1,19,21,23) -119.5368 calculate D2E/DX2 analytically ! ! D90 D(2,20,21,19) 3.31 calculate D2E/DX2 analytically ! ! D91 D(2,20,21,22) -113.8028 calculate D2E/DX2 analytically ! ! D92 D(2,20,21,23) 119.5309 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,11) -26.1252 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,13) -89.6611 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,11) 89.6588 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,13) 26.1229 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,11) -148.2345 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,13) 148.2295 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 -0.628266 0.701022 -0.995991 2 6 0 -0.628029 -0.699820 -0.996842 3 6 0 1.094587 -1.354823 0.100702 4 6 0 1.093598 1.354796 0.101439 5 1 0 -0.367227 -1.415519 -1.753139 6 1 0 -0.368449 1.417710 -1.751731 7 1 0 0.934067 2.428665 0.008916 8 1 0 0.935286 -2.428633 0.007316 9 6 0 0.702624 0.769952 1.434694 10 1 0 1.421222 1.141620 2.194869 11 1 0 -0.288851 1.159429 1.741739 12 6 0 0.702954 -0.771024 1.434142 13 1 0 -0.288512 -1.161170 1.740378 14 1 0 1.421388 -1.142928 2.194357 15 6 0 2.023373 0.703685 -0.702044 16 1 0 2.618091 1.249211 -1.427776 17 6 0 2.023715 -0.702635 -0.702541 18 1 0 2.618619 -1.247325 -1.428766 19 8 0 -1.697617 1.164863 -0.198294 20 8 0 -1.696948 -1.165151 -0.199632 21 6 0 -2.360988 -0.000620 0.359264 22 1 0 -2.217391 -0.001237 1.447392 23 1 0 -3.403127 -0.000710 0.012918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400842 0.000000 3 C 2.897837 2.145003 0.000000 4 C 2.143966 2.896838 2.709619 0.000000 5 H 2.262998 1.073419 2.361633 3.639796 0.000000 6 H 1.073447 2.263001 3.641280 2.361309 2.833230 7 H 2.536823 3.638559 3.788004 1.089589 4.424472 8 H 3.639514 2.537929 1.089571 3.787909 2.412911 9 C 2.772048 3.137393 2.539259 1.507472 4.010380 10 H 3.817868 4.216319 3.274821 2.129608 5.032323 11 H 2.796517 3.327413 3.305808 2.154047 4.341736 12 C 3.137613 2.772412 1.507402 2.539254 3.423364 13 H 3.327297 2.796514 2.153834 3.305516 3.503648 14 H 4.216581 3.818404 2.129575 3.275115 4.342370 15 C 2.667883 3.014410 2.396769 1.390688 3.363152 16 H 3.320509 3.810738 3.382056 2.161880 4.014819 17 C 3.014858 2.668027 1.390621 2.396774 2.707132 18 H 3.811248 3.320699 2.161828 3.382048 3.008120 19 O 1.412438 2.293194 3.772879 2.813680 3.293304 20 O 2.293223 1.412326 2.814044 3.771992 2.060152 21 C 2.308970 2.308907 3.720446 3.719918 3.230986 22 H 2.998100 2.998061 3.822953 3.822704 3.958118 23 H 3.034828 3.034722 4.697953 4.697421 3.786467 6 7 8 9 10 6 H 0.000000 7 H 2.412148 0.000000 8 H 4.425870 4.857298 0.000000 9 C 3.423462 2.199486 3.510340 0.000000 10 H 4.342211 2.583059 4.215238 1.110129 0.000000 11 H 3.503909 2.471672 4.169043 1.108599 1.769179 12 C 4.011016 3.510369 2.199427 1.540976 2.180097 13 H 4.341870 4.168882 2.471366 2.192037 2.903893 14 H 5.033090 4.215437 2.583115 2.180096 2.284548 15 C 2.707857 2.160465 3.390950 2.512851 2.991066 16 H 3.008780 2.508213 4.291603 3.477418 3.816756 17 C 3.364389 3.390950 2.160473 2.912313 3.487013 18 H 4.016129 4.291567 2.508272 3.992474 4.502394 19 O 2.060045 2.926755 4.459559 2.929806 3.931275 20 O 3.293189 4.458839 2.927092 3.489067 4.558268 21 C 3.230816 4.108717 4.109080 3.337072 4.356520 22 H 3.958078 4.231468 4.231482 3.020162 3.886431 23 H 3.786182 4.971230 4.971586 4.412772 5.416657 11 12 13 14 15 11 H 0.000000 12 C 2.192018 0.000000 13 H 2.320599 1.108602 0.000000 14 H 2.903554 1.110129 1.769234 0.000000 15 C 3.395020 2.912312 3.845507 3.487335 0.000000 16 H 4.301651 3.992452 4.929044 4.502696 1.085346 17 C 3.845744 2.512867 3.394776 2.991433 1.406320 18 H 4.929295 3.477481 4.301431 3.817235 2.165383 19 O 2.397578 3.489305 3.339829 4.558385 3.783149 20 O 3.339960 2.929861 2.397362 3.931373 4.193537 21 C 2.747854 3.337158 2.747637 4.356467 4.565637 22 H 2.270034 3.020126 2.269771 3.886146 4.806357 23 H 3.746126 4.412841 3.745879 5.416575 5.518537 16 17 18 19 20 16 H 0.000000 17 C 2.165399 0.000000 18 H 2.496536 1.085357 0.000000 19 O 4.488215 4.194058 5.095351 0.000000 20 O 5.094806 3.782879 4.487944 2.330014 0.000000 21 C 5.435698 4.565728 5.435790 1.452337 1.452393 22 H 5.762994 4.806366 5.762986 2.082843 2.082845 23 H 6.316088 5.518623 6.316164 2.076520 2.076571 21 22 23 21 C 0.000000 22 H 1.097562 0.000000 23 H 1.098185 1.861098 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 -0.628266 0.701022 -0.995991 2 6 0 -0.628029 -0.699820 -0.996842 3 6 0 1.094587 -1.354823 0.100702 4 6 0 1.093598 1.354796 0.101439 5 1 0 -0.367227 -1.415519 -1.753139 6 1 0 -0.368449 1.417710 -1.751731 7 1 0 0.934067 2.428665 0.008916 8 1 0 0.935286 -2.428633 0.007316 9 6 0 0.702624 0.769952 1.434694 10 1 0 1.421222 1.141620 2.194869 11 1 0 -0.288851 1.159429 1.741739 12 6 0 0.702954 -0.771024 1.434142 13 1 0 -0.288512 -1.161170 1.740378 14 1 0 1.421388 -1.142928 2.194357 15 6 0 2.023373 0.703685 -0.702044 16 1 0 2.618091 1.249211 -1.427776 17 6 0 2.023715 -0.702635 -0.702541 18 1 0 2.618619 -1.247325 -1.428766 19 8 0 -1.697617 1.164863 -0.198294 20 8 0 -1.696948 -1.165151 -0.199632 21 6 0 -2.360988 -0.000620 0.359264 22 1 0 -2.217391 -0.001237 1.447392 23 1 0 -3.403127 -0.000710 0.012918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000348 1.0978983 1.0232739 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.187250692016 1.324739502404 -1.882150289955 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 -1.187250692016 1.324739502404 -1.882150289955 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 -1.187250692016 1.324739502404 -1.882150289955 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.187250692016 1.324739502404 -1.882150289955 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.186802984326 -1.322468233066 -1.883758446894 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.186802984326 -1.322468233066 -1.883758446894 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.186802984326 -1.322468233066 -1.883758446894 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.186802984326 -1.322468233066 -1.883758446894 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.068469414202 -2.560244712844 0.190299131898 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 2.068469414202 -2.560244712844 0.190299131898 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 2.068469414202 -2.560244712844 0.190299131898 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.068469414202 -2.560244712844 0.190299131898 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.066600779520 2.560193121730 0.191691860057 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 2.066600779520 2.560193121730 0.191691860057 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 2.066600779520 2.560193121730 0.191691860057 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.066600779520 2.560193121730 0.191691860057 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.693958709836 -2.674943365951 -3.312952652017 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 -0.693958709836 -2.674943365951 -3.312952652017 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.696267636818 2.679083515936 -3.310291917622 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 -0.696267636818 2.679083515936 -3.310291917622 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.765131000478 4.589511452251 0.016848729064 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.765131000478 4.589511452251 0.016848729064 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.767434030850 -4.589451513699 0.013825167252 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.767434030850 -4.589451513699 0.013825167252 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.327766928726 1.454998175200 2.711178675358 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.327766928726 1.454998175200 2.711178675358 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.327766928726 1.454998175200 2.711178675358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.327766928726 1.454998175200 2.711178675358 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 2.685720390127 2.157348826813 4.147701238424 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 2.685720390127 2.157348826813 4.147701238424 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.545849245114 2.191003151664 3.291409635830 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -0.545849245114 2.191003151664 3.291409635830 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.328390365200 -1.457024442187 2.710135546533 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 1.328390365200 -1.457024442187 2.710135546533 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 1.328390365200 -1.457024442187 2.710135546533 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.328390365200 -1.457024442187 2.710135546533 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.545208888706 -2.194293422623 3.288837718563 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 -0.545208888706 -2.194293422623 3.288837718563 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.686033827965 -2.159821230637 4.146733698644 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 2.686033827965 -2.159821230637 4.146733698644 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 3.823620821562 1.329771545148 -1.326670962372 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 3.823620821562 1.329771545148 -1.326670962372 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 3.823620821562 1.329771545148 -1.326670962372 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 3.823620821562 1.329771545148 -1.326670962372 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 4.947475029157 2.360666216692 -2.698105688243 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 4.947475029157 2.360666216692 -2.698105688243 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.824266949880 -1.327788110090 -1.327610156260 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 3.824266949880 -1.327788110090 -1.327610156260 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 3.824266949880 -1.327788110090 -1.327610156260 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.824266949880 -1.327788110090 -1.327610156260 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 4.948472524035 -2.357103104257 -2.699976517115 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 4.948472524035 -2.357103104257 -2.699976517115 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.208031169824 2.201272081764 -0.374721422931 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 -3.208031169824 2.201272081764 -0.374721422931 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 -3.208031169824 2.201272081764 -0.374721422931 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.208031169824 2.201272081764 -0.374721422931 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.206767204850 -2.201816264101 -0.377249876497 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 -3.206767204850 -2.201816264101 -0.377249876497 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 -3.206767204850 -2.201816264101 -0.377249876497 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.206767204850 -2.201816264101 -0.377249876497 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.461620815281 -0.001171526231 0.678910500269 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 -4.461620815281 -0.001171526231 0.678910500269 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 -4.461620815281 -0.001171526231 0.678910500269 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.461620815281 -0.001171526231 0.678910500269 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.190261811846 -0.002337503390 2.735174417793 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 -4.190261811846 -0.002337503390 2.735174417793 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.430978117690 -0.001341484484 0.024411413048 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 -6.430978117690 -0.001341484484 0.024411413048 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 660.5039580806 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481851202 A.U. after 15 cycles NFock= 15 Conv=0.41D-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 1.30D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-09 4.69D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-12 1.44D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-15 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 390 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 -- -19.17045 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18032 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08808 -0.99938 -0.83509 -0.76057 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58713 -0.52755 -0.51147 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44314 -0.44292 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37219 -0.35581 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01776 0.08054 0.10705 0.11390 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16448 0.16839 0.17585 0.19158 0.19230 Alpha virt. eigenvalues -- 0.20307 0.22884 0.23537 0.24295 0.25296 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35850 0.43747 Alpha virt. eigenvalues -- 0.47154 0.47592 0.49326 0.51332 0.52269 Alpha virt. eigenvalues -- 0.54237 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61900 0.63678 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70861 0.72263 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77856 0.80106 0.80765 0.81619 0.83404 Alpha virt. eigenvalues -- 0.85084 0.85176 0.85699 0.88176 0.88273 Alpha virt. eigenvalues -- 0.88865 0.89388 0.89602 0.91406 0.92470 Alpha virt. eigenvalues -- 0.94193 0.95263 1.00790 1.01478 1.02671 Alpha virt. eigenvalues -- 1.03810 1.09775 1.09872 1.12960 1.18742 Alpha virt. eigenvalues -- 1.18870 1.22327 1.23685 1.28177 1.29231 Alpha virt. eigenvalues -- 1.37841 1.37975 1.42831 1.44448 1.45087 Alpha virt. eigenvalues -- 1.48261 1.50283 1.51877 1.53106 1.62213 Alpha virt. eigenvalues -- 1.64715 1.66556 1.71395 1.73662 1.77197 Alpha virt. eigenvalues -- 1.77557 1.79564 1.85596 1.86279 1.89941 Alpha virt. eigenvalues -- 1.91559 1.93145 1.96923 1.98781 1.99390 Alpha virt. eigenvalues -- 2.00547 2.02755 2.03242 2.05746 2.10422 Alpha virt. eigenvalues -- 2.12868 2.15877 2.16375 2.21810 2.24018 Alpha virt. eigenvalues -- 2.25829 2.27020 2.30436 2.31429 2.32078 Alpha virt. eigenvalues -- 2.38542 2.40983 2.41149 2.44512 2.45770 Alpha virt. eigenvalues -- 2.48408 2.52541 2.54762 2.59564 2.62922 Alpha virt. eigenvalues -- 2.67332 2.69127 2.69857 2.70414 2.73700 Alpha virt. eigenvalues -- 2.75655 2.83403 2.84926 2.85996 2.94540 Alpha virt. eigenvalues -- 3.11852 3.14240 4.01455 4.14543 4.14963 Alpha virt. eigenvalues -- 4.25173 4.27632 4.37387 4.41238 4.46806 Alpha virt. eigenvalues -- 4.51209 4.67792 4.94104 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17045 -19.17042 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00000 0.00001 -0.00014 0.70614 -0.69838 2 2S 0.00006 0.00026 -0.00042 0.03491 -0.03572 3 2PX 0.00006 -0.00025 -0.00001 -0.00033 0.00027 4 2PY 0.00001 0.00015 0.00013 0.00018 0.00017 5 2PZ -0.00003 0.00019 0.00001 0.00059 -0.00071 6 3S 0.00029 -0.00214 0.00097 -0.00808 0.02197 7 3PX -0.00044 0.00096 -0.00065 -0.00011 -0.00052 8 3PY 0.00004 -0.00071 -0.00051 -0.00063 -0.00573 9 3PZ 0.00041 -0.00081 0.00075 -0.00115 0.00433 10 4XX -0.00004 0.00014 0.00006 -0.00639 0.00603 11 4YY -0.00010 0.00009 -0.00004 -0.00641 0.00568 12 4ZZ -0.00003 0.00006 -0.00005 -0.00634 0.00592 13 4XY -0.00001 -0.00009 0.00004 -0.00008 -0.00006 14 4XZ 0.00003 -0.00009 -0.00016 -0.00016 0.00012 15 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 16 2 C 1S 0.00001 0.00000 -0.00014 0.69800 0.70652 17 2S 0.00025 0.00009 -0.00042 0.03449 0.03612 18 2PX -0.00026 0.00002 -0.00001 -0.00033 -0.00027 19 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00017 20 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00072 21 3S -0.00216 0.00002 0.00097 -0.00782 -0.02206 22 3PX 0.00100 -0.00031 -0.00065 -0.00011 0.00052 23 3PY 0.00071 0.00005 0.00051 0.00070 -0.00571 24 3PZ -0.00085 0.00031 0.00076 -0.00110 -0.00435 25 4XX 0.00014 -0.00002 0.00006 -0.00632 -0.00610 26 4YY 0.00010 -0.00009 -0.00004 -0.00635 -0.00575 27 4ZZ 0.00007 -0.00002 -0.00005 -0.00628 -0.00599 28 4XY 0.00009 0.00002 -0.00004 0.00008 -0.00005 29 4XZ -0.00009 0.00001 -0.00016 -0.00016 -0.00012 30 4YZ -0.00007 -0.00003 0.00000 0.00011 0.00002 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 32 2S -0.00015 0.00003 0.00018 -0.00046 -0.00109 33 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00134 -0.00042 -0.00118 0.00184 0.00515 37 3PX 0.00023 0.00011 0.00025 -0.00102 -0.00111 38 3PY 0.00061 -0.00021 -0.00082 0.00043 0.00184 39 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00000 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 -0.00001 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 47 2S 0.00005 -0.00015 0.00018 -0.00047 0.00108 48 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 49 2PY 0.00001 0.00000 -0.00006 0.00007 -0.00013 50 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 51 3S -0.00059 0.00128 -0.00118 0.00191 -0.00513 52 3PX 0.00008 0.00025 0.00025 -0.00103 0.00110 53 3PY 0.00028 -0.00058 0.00082 -0.00046 0.00183 54 3PZ -0.00014 -0.00032 -0.00040 -0.00009 0.00005 55 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 56 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 57 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 58 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 59 4XZ 0.00001 -0.00001 0.00004 0.00010 -0.00015 60 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 61 5 H 1S 0.00011 0.00006 0.00006 -0.00022 -0.00016 62 2S 0.00007 0.00009 0.00033 0.00145 0.00018 63 6 H 1S 0.00004 0.00012 0.00006 -0.00022 0.00016 64 2S 0.00008 0.00008 0.00033 0.00146 -0.00017 65 7 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 66 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 67 8 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 68 2S 0.00012 -0.00004 -0.00027 -0.00006 0.00003 69 9 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 70 2S -0.00009 0.00002 -0.00010 -0.00016 0.00035 71 2PX 0.00003 -0.00004 0.00009 0.00013 -0.00014 72 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 73 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 74 3S 0.00073 -0.00017 0.00078 -0.00016 -0.00023 75 3PX -0.00011 -0.00005 -0.00010 -0.00063 0.00159 76 3PY -0.00020 0.00034 -0.00001 -0.00021 0.00098 77 3PZ -0.00036 0.00048 -0.00057 -0.00027 0.00039 78 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 79 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 80 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 81 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 82 4XZ -0.00001 0.00003 -0.00003 0.00001 0.00000 83 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 84 10 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 85 2S 0.00011 -0.00016 0.00018 0.00052 -0.00087 86 11 H 1S -0.00006 0.00010 -0.00008 -0.00003 0.00016 87 2S 0.00002 -0.00047 0.00006 -0.00040 0.00042 88 12 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 89 2S 0.00003 -0.00008 -0.00010 -0.00016 -0.00035 90 2PX -0.00004 0.00003 0.00009 0.00013 0.00014 91 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 92 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 93 3S -0.00026 0.00070 0.00078 -0.00016 0.00023 94 3PX -0.00003 -0.00012 -0.00010 -0.00061 -0.00159 95 3PY -0.00036 0.00015 0.00001 0.00020 0.00098 96 3PZ 0.00052 -0.00030 -0.00057 -0.00026 -0.00039 97 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 98 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 99 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 100 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 101 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 102 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 103 13 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 104 2S -0.00047 -0.00004 0.00006 -0.00040 -0.00043 105 14 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 106 2S -0.00017 0.00009 0.00018 0.00051 0.00088 107 15 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 108 2S -0.00004 0.00012 -0.00008 -0.00018 0.00011 109 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 110 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 111 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 112 3S 0.00054 -0.00133 0.00029 0.00046 0.00134 113 3PX -0.00027 0.00053 -0.00030 -0.00004 -0.00070 114 3PY -0.00024 0.00003 -0.00026 0.00012 -0.00044 115 3PZ 0.00021 -0.00031 0.00022 -0.00008 0.00075 116 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 117 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 118 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 119 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 120 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 121 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 122 16 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 123 2S 0.00010 -0.00008 0.00014 -0.00020 0.00037 124 17 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 125 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 126 2PX 0.00001 0.00001 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-0.00101 0.01302 0.00167 0.00073 -0.00466 147 3PX -0.00013 0.00039 -0.00058 0.00051 -0.00092 148 3PY -0.00006 -0.00037 0.00011 0.00052 0.00057 149 3PZ 0.00002 -0.00014 0.00044 -0.00018 0.00017 150 4XX 0.00056 -0.00819 -0.00017 -0.00020 0.00037 151 4YY 0.00050 -0.00828 -0.00050 -0.00007 0.00044 152 4ZZ 0.00056 -0.00819 -0.00007 -0.00015 0.00042 153 4XY 0.00001 -0.00001 -0.00018 0.00006 -0.00013 154 4XZ 0.00002 0.00005 0.00018 0.00029 -0.00034 155 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 156 20 O 1S 0.99066 0.06381 -0.00008 -0.00005 -0.00016 157 2S 0.02565 0.00172 -0.00007 -0.00002 -0.00050 158 2PX 0.00020 0.00001 0.00008 -0.00008 -0.00004 159 2PY 0.00086 0.00004 0.00000 0.00003 -0.00003 160 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 161 3S 0.01304 0.00066 0.00167 0.00067 0.00466 162 3PX 0.00040 -0.00008 -0.00058 0.00049 0.00093 163 3PY 0.00036 0.00011 -0.00011 -0.00053 0.00056 164 3PZ -0.00014 0.00000 0.00044 -0.00018 -0.00017 165 4XX -0.00820 -0.00050 -0.00017 -0.00020 -0.00038 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Gross orbital populations: 1 1 1 C 1S 1.99238 2 2S 0.70394 3 2PX 0.58741 4 2PY 0.75207 5 2PZ 0.65501 6 3S 0.50410 7 3PX 0.23746 8 3PY 0.17148 9 3PZ 0.27956 10 4XX -0.00692 11 4YY 0.00817 12 4ZZ -0.00344 13 4XY 0.01081 14 4XZ 0.01094 15 4YZ 0.01430 16 2 C 1S 1.99238 17 2S 0.70396 18 2PX 0.58747 19 2PY 0.75191 20 2PZ 0.65512 21 3S 0.50406 22 3PX 0.23751 23 3PY 0.17139 24 3PZ 0.27960 25 4XX -0.00693 26 4YY 0.00814 27 4ZZ -0.00342 28 4XY 0.01083 29 4XZ 0.01094 30 4YZ 0.01430 31 3 C 1S 1.99281 32 2S 0.70142 33 2PX 0.62544 34 2PY 0.72167 35 2PZ 0.68155 36 3S 0.60313 37 3PX 0.30465 38 3PY 0.25714 39 3PZ 0.25877 40 4XX -0.01401 41 4YY 0.01101 42 4ZZ -0.00502 43 4XY 0.00445 44 4XZ 0.00748 45 4YZ 0.00652 46 4 C 1S 1.99281 47 2S 0.70140 48 2PX 0.62549 49 2PY 0.72164 50 2PZ 0.68151 51 3S 0.60326 52 3PX 0.30451 53 3PY 0.25724 54 3PZ 0.25878 55 4XX -0.01399 56 4YY 0.01100 57 4ZZ -0.00502 58 4XY 0.00445 59 4XZ 0.00748 60 4YZ 0.00652 61 5 H 1S 0.53222 62 2S 0.29825 63 6 H 1S 0.53223 64 2S 0.29826 65 7 H 1S 0.53364 66 2S 0.33920 67 8 H 1S 0.53364 68 2S 0.33920 69 9 C 1S 1.99221 70 2S 0.68102 71 2PX 0.71910 72 2PY 0.68984 73 2PZ 0.69610 74 3S 0.58734 75 3PX 0.33866 76 3PY 0.26386 77 3PZ 0.28330 78 4XX 0.00486 79 4YY -0.00227 80 4ZZ -0.00063 81 4XY 0.00702 82 4XZ 0.00957 83 4YZ 0.00772 84 10 H 1S 0.52593 85 2S 0.33048 86 11 H 1S 0.52756 87 2S 0.32789 88 12 C 1S 1.99221 89 2S 0.68102 90 2PX 0.71909 91 2PY 0.68986 92 2PZ 0.69612 93 3S 0.58734 94 3PX 0.33866 95 3PY 0.26391 96 3PZ 0.28328 97 4XX 0.00486 98 4YY -0.00227 99 4ZZ -0.00063 100 4XY 0.00703 101 4XZ 0.00957 102 4YZ 0.00772 103 13 H 1S 0.52756 104 2S 0.32789 105 14 H 1S 0.52593 106 2S 0.33048 107 15 C 1S 1.99197 108 2S 0.70229 109 2PX 0.66084 110 2PY 0.74641 111 2PZ 0.67726 112 3S 0.50063 113 3PX 0.30123 114 3PY 0.20195 115 3PZ 0.31658 116 4XX -0.00997 117 4YY 0.00141 118 4ZZ -0.00734 119 4XY 0.00900 120 4XZ 0.00562 121 4YZ 0.00981 122 16 H 1S 0.53332 123 2S 0.35121 124 17 C 1S 1.99197 125 2S 0.70231 126 2PX 0.66078 127 2PY 0.74645 128 2PZ 0.67724 129 3S 0.50064 130 3PX 0.30131 131 3PY 0.20191 132 3PZ 0.31651 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 0.35119 141 19 O 1S 1.99238 142 2S 0.89917 143 2PX 0.93245 144 2PY 0.94926 145 2PZ 1.01550 146 3S 1.02324 147 3PX 0.52039 148 3PY 0.56551 149 3PZ 0.58458 150 4XX 0.00085 151 4YY -0.00161 152 4ZZ -0.00654 153 4XY 0.00753 154 4XZ 0.00382 155 4YZ 0.00628 156 20 O 1S 1.99238 157 2S 0.89918 158 2PX 0.93245 159 2PY 0.94942 160 2PZ 1.01535 161 3S 1.02322 162 3PX 0.52034 163 3PY 0.56564 164 3PZ 0.58445 165 4XX 0.00085 166 4YY -0.00163 167 4ZZ -0.00653 168 4XY 0.00754 169 4XZ 0.00382 170 4YZ 0.00629 171 21 C 1S 1.99201 172 2S 0.71310 173 2PX 0.70878 174 2PY 0.51737 175 2PZ 0.73263 176 3S 0.47411 177 3PX 0.23623 178 3PY 0.10667 179 3PZ 0.25023 180 4XX 0.01194 181 4YY 0.00118 182 4ZZ 0.01378 183 4XY 0.01802 184 4XZ 0.00776 185 4YZ 0.01628 186 22 H 1S 0.53905 187 2S 0.31149 188 23 H 1S 0.53862 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956484 0.452981 -0.011955 0.159198 -0.039912 0.382463 2 C 0.452981 4.956482 0.159049 -0.011956 0.382440 -0.039902 3 C -0.011955 0.159049 5.029651 -0.023859 -0.031294 0.001796 4 C 0.159198 -0.011956 -0.023859 5.029841 0.001796 -0.031349 5 H -0.039912 0.382440 -0.031294 0.001796 0.551198 -0.001043 6 H 0.382463 -0.039902 0.001796 -0.031349 -0.001043 0.551271 7 H -0.014299 0.001874 0.000207 0.363134 -0.000049 -0.001376 8 H 0.001866 -0.014263 0.363146 0.000205 -0.001366 -0.000048 9 C -0.009688 -0.018663 -0.035371 0.375253 0.000293 0.001371 10 H 0.002676 0.000377 0.002045 -0.038338 0.000006 -0.000098 11 H -0.012445 0.001401 0.001756 -0.033998 -0.000069 0.000687 12 C -0.018619 -0.009623 0.375329 -0.035368 0.001364 0.000291 13 H 0.001400 -0.012466 -0.034010 0.001751 0.000686 -0.000069 14 H 0.000377 0.002673 -0.038353 0.002053 -0.000098 0.000006 15 C -0.034509 -0.033043 -0.044515 0.511276 0.002525 -0.006343 16 H 0.001182 -0.000002 0.006254 -0.053712 0.000003 0.000553 17 C -0.032958 -0.034382 0.511484 -0.044468 -0.006347 0.002513 18 H -0.000001 0.001183 -0.053714 0.006255 0.000553 0.000003 19 O 0.209157 -0.032242 -0.000630 -0.021080 0.002415 -0.037963 20 O -0.032254 0.209185 -0.021080 -0.000633 -0.037941 0.002414 21 C -0.052128 -0.052118 0.000314 0.000313 0.005572 0.005572 22 H 0.005198 0.005202 0.000909 0.000912 -0.000368 -0.000368 23 H 0.003056 0.003054 -0.000132 -0.000132 0.000110 0.000110 7 8 9 10 11 12 1 C -0.014299 0.001866 -0.009688 0.002676 -0.012445 -0.018619 2 C 0.001874 -0.014263 -0.018663 0.000377 0.001401 -0.009623 3 C 0.000207 0.363146 -0.035371 0.002045 0.001756 0.375329 4 C 0.363134 0.000205 0.375253 -0.038338 -0.033998 -0.035368 5 H -0.000049 -0.001366 0.000293 0.000006 -0.000069 0.001364 6 H -0.001376 -0.000048 0.001371 -0.000098 0.000687 0.000291 7 H 0.610297 -0.000004 -0.049995 -0.000812 -0.000701 0.005444 8 H -0.000004 0.610271 0.005445 -0.000125 -0.000175 -0.050006 9 C -0.049995 0.005445 5.061595 0.372510 0.352026 0.339174 10 H -0.000812 -0.000125 0.372510 0.604317 -0.040772 -0.032912 11 H -0.000701 -0.000175 0.352026 -0.040772 0.608708 -0.030494 12 C 0.005444 -0.050006 0.339174 -0.032912 -0.030494 5.061516 13 H -0.000175 -0.000704 -0.030488 0.004663 -0.014032 0.352011 14 H -0.000125 -0.000809 -0.032926 -0.013177 0.004663 0.372526 15 C -0.041427 0.007152 -0.021542 -0.006115 0.003919 -0.030721 16 H -0.007466 -0.000136 0.005455 -0.000043 -0.000192 -0.000187 17 C 0.007153 -0.041433 -0.030721 0.002115 0.000942 -0.021571 18 H -0.000136 -0.007465 -0.000188 0.000006 0.000016 0.005456 19 O 0.001401 -0.000023 -0.007167 0.000097 0.016350 0.001085 20 O -0.000023 0.001401 0.001092 -0.000035 -0.000047 -0.007178 21 C -0.000094 -0.000093 -0.000422 -0.000022 -0.000781 -0.000427 22 H 0.000011 0.000011 0.000551 0.000047 -0.001634 0.000556 23 H 0.000001 0.000001 0.000098 -0.000002 0.000316 0.000098 13 14 15 16 17 18 1 C 0.001400 0.000377 -0.034509 0.001182 -0.032958 -0.000001 2 C -0.012466 0.002673 -0.033043 -0.000002 -0.034382 0.001183 3 C -0.034010 -0.038353 -0.044515 0.006254 0.511484 -0.053714 4 C 0.001751 0.002053 0.511276 -0.053712 -0.044468 0.006255 5 H 0.000686 -0.000098 0.002525 0.000003 -0.006347 0.000553 6 H -0.000069 0.000006 -0.006343 0.000553 0.002513 0.000003 7 H -0.000175 -0.000125 -0.041427 -0.007466 0.007153 -0.000136 8 H -0.000704 -0.000809 0.007152 -0.000136 -0.041433 -0.007465 9 C -0.030488 -0.032926 -0.021542 0.005455 -0.030721 -0.000188 10 H 0.004663 -0.013177 -0.006115 -0.000043 0.002115 0.000006 11 H -0.014032 0.004663 0.003919 -0.000192 0.000942 0.000016 12 C 0.352011 0.372526 -0.030721 -0.000187 -0.021571 0.005456 13 H 0.608745 -0.040774 0.000944 0.000016 0.003917 -0.000192 14 H -0.040774 0.604323 0.002112 0.000006 -0.006110 -0.000043 15 C 0.000944 0.002112 4.926910 0.368709 0.551152 -0.050682 16 H 0.000016 0.000006 0.368709 0.622231 -0.050664 -0.007451 17 C 0.003917 -0.006110 0.551152 -0.050664 4.926475 0.368698 18 H -0.000192 -0.000043 -0.050682 -0.007451 0.368698 0.622248 19 O -0.000046 -0.000035 0.001076 -0.000032 0.000991 0.000002 20 O 0.016367 0.000097 0.000994 0.000002 0.001069 -0.000032 21 C -0.000783 -0.000022 -0.000148 0.000000 -0.000148 0.000000 22 H -0.001636 0.000047 -0.000070 0.000000 -0.000070 0.000000 23 H 0.000317 -0.000002 0.000013 0.000000 0.000013 0.000000 19 20 21 22 23 1 C 0.209157 -0.032254 -0.052128 0.005198 0.003056 2 C -0.032242 0.209185 -0.052118 0.005202 0.003054 3 C -0.000630 -0.021080 0.000314 0.000909 -0.000132 4 C -0.021080 -0.000633 0.000313 0.000912 -0.000132 5 H 0.002415 -0.037941 0.005572 -0.000368 0.000110 6 H -0.037963 0.002414 0.005572 -0.000368 0.000110 7 H 0.001401 -0.000023 -0.000094 0.000011 0.000001 8 H -0.000023 0.001401 -0.000093 0.000011 0.000001 9 C -0.007167 0.001092 -0.000422 0.000551 0.000098 10 H 0.000097 -0.000035 -0.000022 0.000047 -0.000002 11 H 0.016350 -0.000047 -0.000781 -0.001634 0.000316 12 C 0.001085 -0.007178 -0.000427 0.000556 0.000098 13 H -0.000046 0.016367 -0.000783 -0.001636 0.000317 14 H -0.000035 0.000097 -0.000022 0.000047 -0.000002 15 C 0.001076 0.000994 -0.000148 -0.000070 0.000013 16 H -0.000032 0.000002 0.000000 0.000000 0.000000 17 C 0.000991 0.001069 -0.000148 -0.000070 0.000013 18 H 0.000002 -0.000032 0.000000 0.000000 0.000000 19 O 8.238534 -0.040240 0.246458 -0.047769 -0.037512 20 O -0.040240 8.238458 0.246424 -0.047769 -0.037504 21 C 0.246458 0.246424 4.680568 0.357202 0.364852 22 H -0.047769 -0.047769 0.357202 0.641618 -0.062048 23 H -0.037512 -0.037504 0.364852 -0.062048 0.610290 Mulliken charges: 1 1 C 0.082731 2 C 0.082761 3 C -0.157027 4 C -0.157093 5 H 0.169525 6 H 0.169508 7 H 0.127160 8 H 0.127152 9 C -0.277692 10 H 0.143590 11 H 0.144554 12 C -0.277743 13 H 0.144557 14 H 0.143592 15 C -0.107667 16 H 0.115474 17 C -0.107650 18 H 0.115485 19 O -0.492827 20 O -0.492769 21 C 0.199909 22 H 0.149468 23 H 0.155003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252239 2 C 0.252285 3 C -0.029875 4 C -0.029933 9 C 0.010452 12 C 0.010405 15 C 0.007808 17 C 0.007834 19 O -0.492827 20 O -0.492769 21 C 0.504380 APT charges: 1 1 C -0.365243 2 C -0.365196 3 C -0.592855 4 C -0.593070 5 H 0.517939 6 H 0.518076 7 H 0.460196 8 H 0.460211 9 C -0.861213 10 H 0.546119 11 H 0.334988 12 C -0.861195 13 H 0.334866 14 H 0.546149 15 C -0.484385 16 H 0.584582 17 C -0.484213 18 H 0.584577 19 O -0.345534 20 O -0.345477 21 C -0.539780 22 H 0.319723 23 H 0.630735 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.152832 2 C 0.152743 3 C -0.132643 4 C -0.132874 9 C 0.019894 12 C 0.019819 15 C 0.100197 17 C 0.100364 19 O -0.345534 20 O -0.345477 21 C 0.410678 Electronic spatial extent (au): = 1390.7634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3097 Y= -0.0003 Z= -0.2095 Tot= 0.3739 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8599 YY= -66.1584 ZZ= -61.7287 XY= 0.0014 XZ= -2.6033 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2776 YY= -1.5761 ZZ= 2.8537 XY= 0.0014 XZ= -2.6033 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8706 YYY= 0.0092 ZZZ= -2.9532 XYY= 5.2685 XXY= -0.0141 XXZ= 1.4957 XZZ= -3.9410 YZZ= -0.0036 YYZ= -5.0918 XYZ= 0.0083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.4802 YYYY= -454.7145 ZZZZ= -407.1515 XXXY= 0.0289 XXXZ= -19.5443 YYYX= -0.0077 YYYZ= -0.0100 ZZZX= 0.3810 ZZZY= 0.0169 XXYY= -253.5293 XXZZ= -216.4269 YYZZ= -137.9492 XXYZ= -0.0117 YYXZ= -3.5055 ZZXY= -0.0061 N-N= 6.605039580806D+02 E-N=-2.486061748044D+03 KE= 4.958095812743D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170446 29.026887 2 O -19.170418 29.026911 3 O -10.293252 15.889667 4 O -10.241241 15.882510 5 O -10.240714 15.893947 6 O -10.188204 15.890771 7 O -10.188172 15.885715 8 O -10.180513 15.882656 9 O -10.180316 15.889293 10 O -10.166795 15.876197 11 O -10.166282 15.886097 12 O -1.088076 2.283543 13 O -0.999382 2.767637 14 O -0.835085 1.394721 15 O -0.760566 1.677508 16 O -0.734140 1.497505 17 O -0.732314 1.513692 18 O -0.641316 1.900761 19 O -0.612380 1.610829 20 O -0.599431 1.542404 21 O -0.587125 1.401536 22 O -0.527549 1.247118 23 O -0.511474 1.103802 24 O -0.493559 1.049563 25 O -0.470955 1.359551 26 O -0.443138 1.027697 27 O -0.442925 1.608595 28 O -0.434989 1.690252 29 O -0.406480 1.392594 30 O -0.399569 1.219052 31 O -0.388391 1.811926 32 O -0.385879 1.223224 33 O -0.372189 1.423070 34 O -0.355806 1.385076 35 O -0.347155 2.473639 36 O -0.324463 1.481962 37 O -0.317522 1.405694 38 O -0.313650 1.774469 39 O -0.279441 1.502624 40 O -0.202596 1.352051 41 O -0.183880 1.752045 42 V 0.000729 1.510727 43 V 0.017759 1.637689 44 V 0.080545 0.954954 45 V 0.107048 1.041507 46 V 0.113896 1.991048 47 V 0.120978 0.961702 48 V 0.125971 1.514025 49 V 0.132780 1.334432 50 V 0.144511 1.274215 51 V 0.146381 1.254032 52 V 0.164477 1.924957 53 V 0.168393 1.646878 54 V 0.175849 1.299282 55 V 0.191577 1.262891 56 V 0.192296 1.997611 57 V 0.203075 1.233087 58 V 0.228842 1.228369 59 V 0.235367 1.167403 60 V 0.242954 1.427655 61 V 0.252960 1.464718 62 V 0.309585 1.689257 63 V 0.313852 1.508003 64 V 0.327888 1.919556 65 V 0.358499 2.545011 66 V 0.437474 1.981456 67 V 0.471538 1.808790 68 V 0.475919 1.813666 69 V 0.493264 1.677203 70 V 0.513321 2.068373 71 V 0.522690 1.954227 72 V 0.542370 2.475735 73 V 0.544416 1.920404 74 V 0.552833 1.951937 75 V 0.561830 2.277116 76 V 0.574667 2.142449 77 V 0.605496 2.269699 78 V 0.619000 1.980538 79 V 0.636782 1.989819 80 V 0.646220 2.490658 81 V 0.677819 2.473415 82 V 0.688273 2.500754 83 V 0.708612 2.479159 84 V 0.722627 2.480925 85 V 0.745061 2.569266 86 V 0.771354 2.527432 87 V 0.778561 2.228255 88 V 0.801058 2.668549 89 V 0.807646 2.459289 90 V 0.816186 2.574301 91 V 0.834041 2.514413 92 V 0.850843 2.703624 93 V 0.851757 2.261552 94 V 0.856988 2.778694 95 V 0.881758 2.806251 96 V 0.882725 2.627043 97 V 0.888650 2.727503 98 V 0.893879 2.460961 99 V 0.896018 2.577694 100 V 0.914064 2.683142 101 V 0.924703 2.584072 102 V 0.941928 2.582494 103 V 0.952629 2.695511 104 V 1.007903 2.239775 105 V 1.014776 2.432044 106 V 1.026709 2.835684 107 V 1.038096 2.336679 108 V 1.097747 3.176035 109 V 1.098719 2.941796 110 V 1.129600 2.461155 111 V 1.187419 2.701575 112 V 1.188702 3.036998 113 V 1.223274 2.411621 114 V 1.236855 2.496742 115 V 1.281772 2.619783 116 V 1.292312 2.575790 117 V 1.378409 2.658656 118 V 1.379748 2.833001 119 V 1.428308 2.612416 120 V 1.444476 2.590148 121 V 1.450865 2.632972 122 V 1.482614 2.611996 123 V 1.502826 2.854261 124 V 1.518765 2.815051 125 V 1.531062 2.760481 126 V 1.622130 2.793481 127 V 1.647151 2.765052 128 V 1.665562 2.877707 129 V 1.713946 2.911332 130 V 1.736620 2.905670 131 V 1.771970 2.929503 132 V 1.775568 3.074785 133 V 1.795645 3.099286 134 V 1.855960 3.224154 135 V 1.862788 3.107677 136 V 1.899414 3.317350 137 V 1.915591 3.229645 138 V 1.931454 3.860458 139 V 1.969229 3.391564 140 V 1.987806 3.402591 141 V 1.993897 3.617255 142 V 2.005472 3.415403 143 V 2.027547 3.666060 144 V 2.032416 3.533182 145 V 2.057457 3.452271 146 V 2.104215 3.471014 147 V 2.128678 3.541217 148 V 2.158773 3.709522 149 V 2.163754 3.695491 150 V 2.218102 3.479331 151 V 2.240175 3.498186 152 V 2.258287 3.596376 153 V 2.270201 3.522823 154 V 2.304363 3.965660 155 V 2.314286 3.629607 156 V 2.320783 3.612439 157 V 2.385420 3.744558 158 V 2.409829 3.826028 159 V 2.411493 3.714499 160 V 2.445118 3.898551 161 V 2.457701 3.856384 162 V 2.484081 3.900922 163 V 2.525408 3.951305 164 V 2.547618 4.030190 165 V 2.595639 4.300098 166 V 2.629222 4.423057 167 V 2.673319 4.227703 168 V 2.691266 4.250889 169 V 2.698572 4.367693 170 V 2.704140 4.335427 171 V 2.736998 4.261334 172 V 2.756549 4.301662 173 V 2.834032 4.415847 174 V 2.849255 4.641409 175 V 2.859962 4.635497 176 V 2.945399 4.770623 177 V 3.118516 4.888237 178 V 3.142398 4.867339 179 V 4.014550 10.856243 180 V 4.145434 10.684577 181 V 4.149627 10.153465 182 V 4.251732 10.325330 183 V 4.276319 10.303085 184 V 4.373870 10.565087 185 V 4.412379 10.414809 186 V 4.468059 10.422446 187 V 4.512094 10.458779 188 V 4.677920 10.784280 189 V 4.941045 11.865289 Total kinetic energy from orbitals= 4.958095812743D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.522 0.007 175.146 -1.187 0.000 128.426 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 -0.001342139 0.021220404 0.022387291 2 6 -0.001350703 -0.021256964 0.022347326 3 6 -0.019808148 0.001098706 -0.007034705 4 6 -0.019812785 -0.001075527 -0.007020458 5 1 -0.003604994 0.005364779 -0.009555995 6 1 -0.003588974 -0.005373514 -0.009563733 7 1 0.004474230 0.000254525 0.000214499 8 1 0.004469027 -0.000261198 0.000201640 9 6 -0.000881897 0.008973366 0.012548118 10 1 -0.004643676 -0.001714676 -0.004550869 11 1 0.008492854 -0.000228076 -0.003101611 12 6 -0.000898074 -0.008982873 0.012541928 13 1 0.008497251 0.000236837 -0.003080355 14 1 -0.004648461 0.001712314 -0.004542978 15 6 0.018764078 -0.018654551 0.000421167 16 1 -0.000354912 0.000821475 -0.002244397 17 6 0.018764318 0.018680158 0.000435711 18 1 -0.000353556 -0.000820353 -0.002238042 19 8 -0.007520126 -0.017441496 -0.001540417 20 8 -0.007564230 0.017439732 -0.001527626 21 6 0.021040748 0.000016274 -0.021575391 22 1 -0.007462693 -0.000001652 -0.001836945 23 1 -0.000667139 -0.000007692 0.008315842 ------------------------------------------------------------------- Cartesian Forces: Max 0.022387291 RMS 0.010077450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015323733 RMS 0.003644759 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 --- -0.04346 0.00052 0.00058 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02511 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04730 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08437 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12732 0.15490 0.16232 Eigenvalues --- 0.16925 0.18883 0.23093 0.23915 0.25538 Eigenvalues --- 0.26082 0.27578 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32084 0.33254 0.33975 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38801 0.38925 Eigenvalues --- 0.40719 0.40998 0.43347 Eigenvectors required to have negative eigenvalues: R2 R5 D6 D8 D21 1 0.55217 0.55191 -0.18649 0.18643 0.13884 D33 R1 D4 D2 D62 1 -0.13878 -0.13838 -0.11770 0.11767 -0.11478 RFO step: Lambda0=4.429108974D-03 Lambda=-1.42288452D-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)= 0.03190400 RMS(Int)= 0.00050374 Iteration 2 RMS(Cart)= 0.00052560 RMS(Int)= 0.00021415 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64721 0.00407 0.00000 -0.01755 -0.01700 2.63021 R2 4.05151 0.00080 0.00000 0.17521 0.17538 4.22688 R3 2.02852 0.00228 0.00000 0.00376 0.00376 2.03228 R4 2.66912 -0.00858 0.00000 -0.02614 -0.02634 2.64278 R5 4.05347 0.00080 0.00000 0.17494 0.17510 4.22857 R6 2.02847 0.00228 0.00000 0.00378 0.00378 2.03225 R7 2.66891 -0.00857 0.00000 -0.02606 -0.02626 2.64265 R8 2.05899 -0.00041 0.00000 -0.00085 -0.00085 2.05814 R9 2.84858 0.00305 0.00000 0.00836 0.00849 2.85707 R10 2.62789 0.01532 0.00000 -0.00355 -0.00380 2.62409 R11 2.05903 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R12 2.84871 0.00303 0.00000 0.00830 0.00843 2.85714 R13 2.62802 0.01532 0.00000 -0.00360 -0.00384 2.62418 R14 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R15 2.09495 -0.00749 0.00000 -0.01618 -0.01603 2.07892 R16 2.91202 0.00338 0.00000 0.02075 0.02068 2.93270 R17 4.28974 0.00203 0.00000 0.05783 0.05789 4.34763 R18 2.09495 -0.00749 0.00000 -0.01618 -0.01603 2.07893 R19 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R20 4.28925 0.00203 0.00000 0.05779 0.05785 4.34710 R21 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R22 2.65756 -0.01364 0.00000 -0.00165 -0.00217 2.65539 R23 2.05103 0.00172 0.00000 0.00358 0.00358 2.05461 R24 2.74452 -0.01321 0.00000 -0.03743 -0.03748 2.70703 R25 2.74463 -0.01322 0.00000 -0.03748 -0.03753 2.70710 R26 2.07409 -0.00232 0.00000 -0.00113 -0.00140 2.07269 R27 2.07527 -0.00199 0.00000 0.00037 0.00037 2.07564 A1 1.88085 -0.00062 0.00000 -0.00862 -0.00857 1.87228 A2 2.30122 -0.00511 0.00000 -0.03764 -0.03743 2.26379 A3 1.90590 -0.00242 0.00000 -0.00153 -0.00168 1.90422 A4 1.53318 0.00302 0.00000 0.00493 0.00427 1.53745 A5 1.79139 0.00538 0.00000 0.01990 0.01975 1.81114 A6 1.94079 0.00391 0.00000 0.03391 0.03381 1.97460 A7 1.88093 -0.00065 0.00000 -0.00874 -0.00868 1.87225 A8 2.30126 -0.00510 0.00000 -0.03759 -0.03738 2.26388 A9 1.90605 -0.00242 0.00000 -0.00155 -0.00171 1.90434 A10 1.53258 0.00304 0.00000 0.00505 0.00439 1.53696 A11 1.79095 0.00538 0.00000 0.02002 0.01987 1.81082 A12 1.94112 0.00390 0.00000 0.03383 0.03373 1.97484 A13 1.71093 0.00003 0.00000 0.00503 0.00553 1.71646 A14 1.69685 -0.00308 0.00000 -0.03390 -0.03396 1.66288 A15 1.66876 0.00669 0.00000 0.03132 0.03109 1.69985 A16 2.00371 0.00024 0.00000 0.01005 0.01000 2.01371 A17 2.10643 -0.00134 0.00000 -0.01238 -0.01280 2.09363 A18 2.09776 -0.00052 0.00000 0.00060 0.00110 2.09886 A19 1.71074 0.00005 0.00000 0.00505 0.00555 1.71629 A20 1.69725 -0.00309 0.00000 -0.03397 -0.03403 1.66321 A21 1.66939 0.00668 0.00000 0.03120 0.03097 1.70036 A22 2.00368 0.00024 0.00000 0.01005 0.01000 2.01368 A23 2.10629 -0.00135 0.00000 -0.01235 -0.01277 2.09352 A24 2.09757 -0.00051 0.00000 0.00064 0.00114 2.09870 A25 1.88373 0.00038 0.00000 -0.00509 -0.00513 1.87860 A26 1.91837 -0.00016 0.00000 0.00331 0.00370 1.92206 A27 1.96881 -0.00115 0.00000 -0.00091 -0.00127 1.96754 A28 1.84590 -0.00035 0.00000 -0.00166 -0.00179 1.84411 A29 1.91230 0.00039 0.00000 -0.00332 -0.00304 1.90926 A30 1.93009 0.00093 0.00000 0.00726 0.00708 1.93717 A31 2.14631 -0.00067 0.00000 0.00470 0.00483 2.15114 A32 1.96889 -0.00116 0.00000 -0.00096 -0.00132 1.96757 A33 1.91815 -0.00015 0.00000 0.00338 0.00377 1.92192 A34 1.88377 0.00038 0.00000 -0.00507 -0.00511 1.87866 A35 1.93011 0.00093 0.00000 0.00728 0.00709 1.93721 A36 1.91230 0.00039 0.00000 -0.00332 -0.00304 1.90926 A37 1.84597 -0.00035 0.00000 -0.00172 -0.00185 1.84413 A38 2.14661 -0.00067 0.00000 0.00467 0.00481 2.15142 A39 2.11454 -0.00009 0.00000 -0.00847 -0.00856 2.10599 A40 2.05846 -0.00022 0.00000 0.00588 0.00565 2.06411 A41 2.09701 -0.00005 0.00000 -0.00222 -0.00238 2.09463 A42 2.05853 -0.00022 0.00000 0.00588 0.00565 2.06418 A43 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A44 2.09696 -0.00005 0.00000 -0.00220 -0.00235 2.09461 A45 1.87454 0.00011 0.00000 -0.00454 -0.00454 1.87000 A46 1.87452 0.00011 0.00000 -0.00454 -0.00454 1.86997 A47 1.86176 0.00453 0.00000 0.01074 0.01081 1.87256 A48 1.89789 -0.00031 0.00000 0.00779 0.00756 1.90545 A49 1.88856 0.00115 0.00000 0.01768 0.01732 1.90587 A50 1.89783 -0.00030 0.00000 0.00784 0.00761 1.90544 A51 1.88856 0.00114 0.00000 0.01765 0.01729 1.90585 A52 2.02286 -0.00536 0.00000 -0.05673 -0.05653 1.96633 A53 1.07308 -0.00008 0.00000 -0.00576 -0.00594 1.06714 A54 1.81256 -0.00010 0.00000 -0.00099 -0.00100 1.81156 A55 1.81259 -0.00010 0.00000 -0.00098 -0.00100 1.81159 D1 0.00024 0.00000 0.00000 -0.00003 -0.00003 0.00020 D2 -1.80593 -0.00098 0.00000 0.02183 0.02152 -1.78441 D3 1.93341 0.00478 0.00000 0.01815 0.01790 1.95131 D4 1.80717 0.00098 0.00000 -0.02201 -0.02170 1.78547 D5 0.00101 0.00000 0.00000 -0.00015 -0.00015 0.00086 D6 -2.54284 0.00576 0.00000 -0.00383 -0.00377 -2.54661 D7 -1.93334 -0.00478 0.00000 -0.01814 -0.01789 -1.95123 D8 2.54368 -0.00577 0.00000 0.00372 0.00366 2.54734 D9 -0.00017 0.00000 0.00000 0.00004 0.00004 -0.00013 D10 -3.13507 -0.00233 0.00000 -0.02193 -0.02162 3.12649 D11 -1.10315 -0.00275 0.00000 -0.01798 -0.01759 -1.12074 D12 1.01665 -0.00248 0.00000 -0.01737 -0.01712 0.99953 D13 0.81717 0.00211 0.00000 0.01890 0.01902 0.83619 D14 2.84909 0.00169 0.00000 0.02285 0.02306 2.87215 D15 -1.31429 0.00196 0.00000 0.02346 0.02352 -1.29077 D16 -1.12448 -0.00283 0.00000 -0.01794 -0.01793 -1.14241 D17 0.90744 -0.00325 0.00000 -0.01398 -0.01389 0.89355 D18 3.02725 -0.00298 0.00000 -0.01337 -0.01343 3.01382 D19 0.03669 0.00082 0.00000 0.01263 0.01254 0.04923 D20 -1.95569 -0.00010 0.00000 0.01342 0.01338 -1.94230 D21 2.71105 -0.00651 0.00000 -0.00815 -0.00840 2.70265 D22 3.13462 0.00234 0.00000 0.02202 0.02171 -3.12686 D23 1.10272 0.00276 0.00000 0.01806 0.01766 1.12039 D24 -1.01706 0.00249 0.00000 0.01744 0.01719 -0.99988 D25 -0.81780 -0.00210 0.00000 -0.01872 -0.01885 -0.83664 D26 -2.84970 -0.00168 0.00000 -0.02268 -0.02289 -2.87258 D27 1.31370 -0.00195 0.00000 -0.02330 -0.02336 1.29034 D28 1.12403 0.00284 0.00000 0.01804 0.01804 1.14207 D29 -0.90787 0.00326 0.00000 0.01408 0.01399 -0.89387 D30 -3.02765 0.00299 0.00000 0.01346 0.01352 -3.01414 D31 -0.03641 -0.00082 0.00000 -0.01270 -0.01261 -0.04902 D32 1.95589 0.00007 0.00000 -0.01356 -0.01353 1.94237 D33 -2.71160 0.00650 0.00000 0.00815 0.00840 -2.70320 D34 -1.17321 -0.00265 0.00000 -0.02745 -0.02702 -1.20023 D35 0.98950 -0.00238 0.00000 -0.01613 -0.01588 0.97362 D36 2.99472 -0.00267 0.00000 -0.01918 -0.01890 2.97582 D37 -2.95933 -0.00120 0.00000 -0.01845 -0.01830 -2.97763 D38 -0.79662 -0.00094 0.00000 -0.00713 -0.00715 -0.80378 D39 1.20860 -0.00123 0.00000 -0.01018 -0.01018 1.19842 D40 0.58651 0.00322 0.00000 -0.01120 -0.01101 0.57549 D41 2.74921 0.00349 0.00000 0.00012 0.00013 2.74935 D42 -1.52875 0.00320 0.00000 -0.00293 -0.00290 -1.53165 D43 1.15984 -0.00333 0.00000 -0.01115 -0.01145 1.14839 D44 -1.80840 -0.00097 0.00000 0.02041 0.02026 -1.78814 D45 2.95403 0.00061 0.00000 0.01166 0.01136 2.96539 D46 -0.01422 0.00297 0.00000 0.04321 0.04308 0.02887 D47 -0.61571 -0.00369 0.00000 0.00940 0.00922 -0.60650 D48 2.69923 -0.00134 0.00000 0.04095 0.04093 2.74016 D49 -2.99450 0.00266 0.00000 0.01906 0.01879 -2.97571 D50 -0.98928 0.00238 0.00000 0.01603 0.01578 -0.97350 D51 1.17351 0.00264 0.00000 0.02731 0.02688 1.20039 D52 -1.20840 0.00123 0.00000 0.01006 0.01006 -1.19834 D53 0.79682 0.00094 0.00000 0.00703 0.00705 0.80387 D54 2.95960 0.00120 0.00000 0.01831 0.01816 2.97776 D55 1.52803 -0.00320 0.00000 0.00299 0.00295 1.53098 D56 -2.74994 -0.00349 0.00000 -0.00004 -0.00005 -2.74999 D57 -0.58716 -0.00322 0.00000 0.01124 0.01105 -0.57611 D58 1.80803 0.00098 0.00000 -0.02036 -0.02022 1.78781 D59 -1.16004 0.00334 0.00000 0.01118 0.01149 -1.14855 D60 0.01371 -0.00297 0.00000 -0.04312 -0.04299 -0.02928 D61 -2.95436 -0.00062 0.00000 -0.01158 -0.01129 -2.96565 D62 -2.69878 0.00133 0.00000 -0.04106 -0.04104 -2.73982 D63 0.61634 0.00369 0.00000 -0.00951 -0.00933 0.60700 D64 1.72179 -0.00040 0.00000 0.02540 0.02542 1.74721 D65 -2.53224 -0.00023 0.00000 0.02016 0.02025 -2.51199 D66 -0.46336 0.00052 0.00000 0.01906 0.01931 -0.44405 D67 0.00033 0.00000 0.00000 -0.00001 -0.00001 0.00032 D68 -2.15577 0.00034 0.00000 -0.00921 -0.00936 -2.16513 D69 2.09929 0.00000 0.00000 -0.00937 -0.00942 2.08987 D70 -2.09854 0.00000 0.00000 0.00935 0.00940 -2.08913 D71 2.02855 0.00035 0.00000 0.00015 0.00005 2.02860 D72 0.00043 0.00000 0.00000 -0.00001 -0.00001 0.00042 D73 2.15663 -0.00035 0.00000 0.00913 0.00928 2.16591 D74 0.00053 0.00000 0.00000 -0.00007 -0.00008 0.00046 D75 -2.02759 -0.00035 0.00000 -0.00024 -0.00013 -2.02772 D76 0.50820 -0.00079 0.00000 -0.02369 -0.02382 0.48438 D77 -1.20981 -0.00071 0.00000 -0.02210 -0.02219 -1.23201 D78 -1.72247 0.00041 0.00000 -0.02528 -0.02531 -1.74777 D79 0.46265 -0.00052 0.00000 -0.01894 -0.01920 0.44345 D80 2.53158 0.00023 0.00000 -0.02007 -0.02017 2.51141 D81 -0.50790 0.00079 0.00000 0.02365 0.02378 -0.48412 D82 1.21007 0.00071 0.00000 0.02204 0.02214 1.23221 D83 -0.00031 0.00000 0.00000 0.00008 0.00008 -0.00023 D84 2.96975 -0.00233 0.00000 -0.03181 -0.03208 2.93767 D85 -2.97019 0.00234 0.00000 0.03195 0.03222 -2.93798 D86 -0.00014 0.00000 0.00000 0.00007 0.00006 -0.00007 D87 -0.05787 -0.00153 0.00000 -0.02049 -0.02052 -0.07840 D88 1.98609 0.00038 0.00000 -0.00157 -0.00166 1.98443 D89 -2.08631 -0.00575 0.00000 -0.05531 -0.05563 -2.14195 D90 0.05777 0.00153 0.00000 0.02051 0.02055 0.07832 D91 -1.98623 -0.00037 0.00000 0.00162 0.00171 -1.98452 D92 2.08621 0.00575 0.00000 0.05535 0.05567 2.14188 D93 -0.45597 -0.00257 0.00000 -0.01371 -0.01386 -0.46983 D94 -1.56488 -0.00245 0.00000 -0.00742 -0.00737 -1.57225 D95 1.56484 0.00246 0.00000 0.00749 0.00744 1.57228 D96 0.45593 0.00258 0.00000 0.01378 0.01393 0.46986 D97 -2.58718 -0.00006 0.00000 -0.00311 -0.00320 -2.59038 D98 2.58709 0.00006 0.00000 0.00319 0.00328 2.59038 Item Value Threshold Converged? Maximum Force 0.015324 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121677 0.001800 NO RMS Displacement 0.031907 0.001200 NO Predicted change in Energy=-4.924408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689482 0.696456 -1.003131 2 6 0 -0.689282 -0.695390 -1.003975 3 6 0 1.135544 -1.360184 0.107420 4 6 0 1.134633 1.360233 0.108240 5 1 0 -0.418440 -1.381979 -1.786128 6 1 0 -0.419479 1.384000 -1.784762 7 1 0 0.998456 2.436063 0.007001 8 1 0 0.999675 -2.435962 0.005299 9 6 0 0.709510 0.775427 1.436101 10 1 0 1.412358 1.141323 2.202561 11 1 0 -0.276258 1.169234 1.724949 12 6 0 0.709794 -0.776491 1.435526 13 1 0 -0.275950 -1.170916 1.723628 14 1 0 1.412460 -1.142691 2.202011 15 6 0 2.072401 0.703155 -0.677381 16 1 0 2.656654 1.247408 -1.415310 17 6 0 2.072744 -0.702018 -0.677890 18 1 0 2.657218 -1.245435 -1.416270 19 8 0 -1.747022 1.153526 -0.210351 20 8 0 -1.746489 -1.153860 -0.211686 21 6 0 -2.383802 -0.000617 0.350474 22 1 0 -2.235945 -0.001215 1.437285 23 1 0 -3.445177 -0.000707 0.067759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391846 0.000000 3 C 2.965436 2.237664 0.000000 4 C 2.236771 2.964671 2.720417 0.000000 5 H 2.237507 1.075418 2.449666 3.677009 0.000000 6 H 1.075436 2.237472 3.678178 2.449344 2.765979 7 H 2.625972 3.698179 3.800048 1.089130 4.449758 8 H 3.698950 2.626938 1.089123 3.799988 2.516176 9 C 2.813053 3.173939 2.551026 1.511933 4.038494 10 H 3.859028 4.251150 3.274718 2.123966 5.062461 11 H 2.799410 3.330831 3.317761 2.154262 4.342414 12 C 3.174051 2.813389 1.511894 2.551032 3.466783 13 H 3.330661 2.799425 2.154127 3.317519 3.518982 14 H 4.251301 3.859500 2.123982 3.275010 4.394850 15 C 2.781035 3.112794 2.398120 1.388654 3.432403 16 H 3.416148 3.890880 3.381127 2.156498 4.062928 17 C 3.113102 2.781216 1.388610 2.398110 2.810077 18 H 3.891276 3.416373 2.156454 3.381109 3.100825 19 O 1.398501 2.273135 3.837825 2.906573 3.267566 20 O 2.273174 1.398429 2.906977 3.837171 2.072347 21 C 2.277911 2.277858 3.780647 3.780209 3.214946 22 H 2.972192 2.972170 3.870695 3.870491 3.949713 23 H 3.037548 3.037458 4.778363 4.777914 3.808667 6 7 8 9 10 6 H 0.000000 7 H 2.515510 0.000000 8 H 4.450891 4.872026 0.000000 9 C 3.466833 2.209870 3.527664 0.000000 10 H 4.394685 2.582276 4.218440 1.102423 0.000000 11 H 3.519191 2.486182 4.193166 1.100116 1.755083 12 C 4.038964 3.527678 2.209847 1.551919 2.181731 13 H 4.342463 4.192995 2.486003 2.200467 2.902793 14 H 5.063055 4.218643 2.582341 2.181728 2.284014 15 C 2.810571 2.150513 3.386865 2.515850 2.986923 16 H 3.101249 2.487064 4.281464 3.484922 3.827338 17 C 3.433338 3.386845 2.150532 2.917226 3.482960 18 H 4.063961 4.281427 2.487100 4.001684 4.510236 19 O 2.072259 3.038058 4.524961 2.981328 3.975422 20 O 3.267454 4.524389 3.038468 3.531187 4.590726 21 C 3.214803 4.182709 4.183057 3.368888 4.375509 22 H 3.949678 4.295042 4.295092 3.046126 3.898866 23 H 3.808424 5.068275 5.068636 4.442540 5.427454 11 12 13 14 15 11 H 0.000000 12 C 2.200434 0.000000 13 H 2.340150 1.100121 0.000000 14 H 2.902474 1.102425 1.755100 0.000000 15 C 3.391846 2.917263 3.846002 3.483327 0.000000 16 H 4.297594 4.001712 4.929644 4.510610 1.087246 17 C 3.846171 2.515890 3.391683 2.987306 1.405173 18 H 4.929824 3.484983 4.297439 3.827785 2.164480 19 O 2.430798 3.531264 3.362641 4.590690 3.874138 20 O 3.362870 2.981450 2.430682 3.975553 4.271920 21 C 2.774792 3.368925 2.774561 4.375400 4.627043 22 H 2.300668 3.046053 2.300386 3.898543 4.850752 23 H 3.762590 4.442568 3.762351 5.427319 5.611980 16 17 18 19 20 16 H 0.000000 17 C 2.164487 0.000000 18 H 2.492844 1.087252 0.000000 19 O 4.566520 4.272265 5.158157 0.000000 20 O 5.157759 3.874023 4.566405 2.307386 0.000000 21 C 5.484684 4.627126 5.484783 1.432501 1.432536 22 H 5.799473 4.850762 5.799475 2.070550 2.070571 23 H 6.402314 5.612065 6.402415 2.072035 2.072049 21 22 23 21 C 0.000000 22 H 1.096823 0.000000 23 H 1.098383 1.826976 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 -0.698380 0.696380 -0.993765 2 6 0 -0.698263 -0.695466 -0.994453 3 6 0 1.142389 -1.360230 0.090549 4 6 0 1.141628 1.360187 0.091073 5 1 0 -0.438779 -1.382157 -1.780358 6 1 0 -0.439658 1.383821 -1.779291 7 1 0 1.004058 2.436012 -0.008312 8 1 0 1.005005 -2.436013 -0.009477 9 6 0 0.735696 0.775554 1.425001 10 1 0 1.449558 1.141499 2.181189 11 1 0 -0.245779 1.169444 1.728009 12 6 0 0.735893 -0.776365 1.424598 13 1 0 -0.245608 -1.170705 1.726950 14 1 0 1.449536 -1.142515 2.180897 15 6 0 2.067920 0.702971 -0.707934 16 1 0 2.641483 1.247111 -1.454286 17 6 0 2.068184 -0.702202 -0.708289 18 1 0 2.641907 -1.245733 -1.454970 19 8 0 -1.744338 1.153594 -0.185848 20 8 0 -1.743941 -1.153791 -0.186927 21 6 0 -2.373011 -0.000452 0.384247 22 1 0 -2.209475 -0.000935 1.468809 23 1 0 -3.438358 -0.000518 0.116889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063069 1.0593010 0.9900490 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 656.3108247889 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\exo TS\ex 2_exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000056 -0.006254 0.000025 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486808294 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000811827 0.009554316 0.009130351 2 6 0.000817368 -0.009572663 0.009119997 3 6 -0.008651088 0.000592239 -0.003677513 4 6 -0.008646565 -0.000576514 -0.003665926 5 1 -0.001643514 0.002791185 -0.004253010 6 1 -0.001630028 -0.002796696 -0.004257079 7 1 0.002391446 0.000225712 0.000488907 8 1 0.002391983 -0.000227767 0.000482136 9 6 0.000210177 0.002873471 0.004864397 10 1 -0.001506216 -0.000584338 -0.001410901 11 1 0.003332108 0.000547145 -0.001804251 12 6 0.000203095 -0.002879948 0.004858283 13 1 0.003334499 -0.000540449 -0.001793631 14 1 -0.001508181 0.000582081 -0.001408568 15 6 0.008262472 -0.006043038 0.001190798 16 1 -0.000583445 0.000240087 -0.001148057 17 6 0.008264314 0.006052594 0.001201212 18 1 -0.000581631 -0.000239832 -0.001144757 19 8 -0.004058709 -0.005746807 -0.001404470 20 8 -0.004075873 0.005749241 -0.001402228 21 6 0.007254034 0.000006178 -0.007847984 22 1 -0.003966174 -0.000003438 0.000138643 23 1 -0.000421899 -0.000002758 0.003743652 ------------------------------------------------------------------- Cartesian Forces: Max 0.009572663 RMS 0.004105280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005758039 RMS 0.001409863 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 --- -0.04203 0.00052 0.00058 0.00209 0.00370 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 0.04729 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08398 0.08865 0.09430 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15488 0.16236 Eigenvalues --- 0.16922 0.18895 0.23090 0.23912 0.25532 Eigenvalues --- 0.26074 0.27576 0.28269 0.29836 0.30385 Eigenvalues --- 0.31002 0.32083 0.33287 0.33985 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38924 Eigenvalues --- 0.40715 0.40997 0.43291 Eigenvectors required to have negative eigenvalues: R2 R5 D6 D8 D21 1 0.55588 0.55564 -0.18270 0.18265 0.14314 D33 R1 D4 D2 D62 1 -0.14307 -0.13455 -0.11442 0.11440 -0.11015 RFO step: Lambda0=7.665917431D-04 Lambda=-3.69674946D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754308 RMS(Int)= 0.00035361 Iteration 2 RMS(Cart)= 0.00034726 RMS(Int)= 0.00016682 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63021 0.00241 0.00000 -0.00817 -0.00775 2.62246 R2 4.22688 0.00084 0.00000 0.12890 0.12904 4.35592 R3 2.03228 0.00090 0.00000 0.00289 0.00289 2.03517 R4 2.64278 -0.00221 0.00000 -0.01151 -0.01151 2.63127 R5 4.22857 0.00084 0.00000 0.12793 0.12806 4.35664 R6 2.03225 0.00090 0.00000 0.00292 0.00292 2.03517 R7 2.64265 -0.00220 0.00000 -0.01141 -0.01141 2.63124 R8 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R9 2.85707 0.00125 0.00000 0.00512 0.00516 2.86223 R10 2.62409 0.00576 0.00000 -0.00471 -0.00483 2.61926 R11 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R12 2.85714 0.00124 0.00000 0.00506 0.00510 2.86224 R13 2.62418 0.00576 0.00000 -0.00478 -0.00491 2.61927 R14 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R15 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R16 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R17 4.34763 0.00154 0.00000 0.07443 0.07443 4.42206 R18 2.07893 -0.00230 0.00000 -0.00847 -0.00847 2.07045 R19 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R20 4.34710 0.00154 0.00000 0.07434 0.07433 4.42143 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 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R24 2.70703 -0.00402 0.00000 -0.01495 -0.01506 2.69198 R25 2.70710 -0.00402 0.00000 -0.01499 -0.01510 2.69200 R26 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07452 R27 2.07564 -0.00056 0.00000 0.00031 0.00031 2.07596 A1 1.87228 -0.00032 0.00000 -0.00654 -0.00652 1.86576 A2 2.26379 -0.00236 0.00000 -0.03653 -0.03635 2.22743 A3 1.90422 -0.00096 0.00000 -0.00059 -0.00083 1.90339 A4 1.53745 0.00144 0.00000 0.00817 0.00767 1.54512 A5 1.81114 0.00234 0.00000 0.03130 0.03123 1.84237 A6 1.97460 0.00161 0.00000 0.02157 0.02109 1.99568 A7 1.87225 -0.00034 0.00000 -0.00652 -0.00651 1.86575 A8 2.26388 -0.00235 0.00000 -0.03659 -0.03641 2.22748 A9 1.90434 -0.00096 0.00000 -0.00067 -0.00092 1.90342 A10 1.53696 0.00144 0.00000 0.00851 0.00802 1.54498 A11 1.81082 0.00234 0.00000 0.03152 0.03145 1.84226 A12 1.97484 0.00161 0.00000 0.02141 0.02091 1.99576 A13 1.71646 0.00018 0.00000 0.01637 0.01660 1.73306 A14 1.66288 -0.00130 0.00000 -0.02524 -0.02520 1.63768 A15 1.69985 0.00292 0.00000 0.02274 0.02261 1.72246 A16 2.01371 0.00020 0.00000 0.00481 0.00491 2.01862 A17 2.09363 -0.00069 0.00000 -0.01173 -0.01216 2.08147 A18 2.09886 -0.00030 0.00000 0.00090 0.00113 2.09999 A19 1.71629 0.00019 0.00000 0.01637 0.01660 1.73289 A20 1.66321 -0.00130 0.00000 -0.02541 -0.02537 1.63784 A21 1.70036 0.00291 0.00000 0.02244 0.02231 1.72267 A22 2.01368 0.00020 0.00000 0.00482 0.00493 2.01861 A23 2.09352 -0.00069 0.00000 -0.01164 -0.01207 2.08146 A24 2.09870 -0.00030 0.00000 0.00098 0.00121 2.09991 A25 1.87860 0.00009 0.00000 -0.00033 -0.00036 1.87823 A26 1.92206 -0.00001 0.00000 -0.00747 -0.00723 1.91484 A27 1.96754 -0.00039 0.00000 -0.00010 -0.00029 1.96725 A28 1.84411 -0.00013 0.00000 -0.00037 -0.00043 1.84368 A29 1.90926 0.00015 0.00000 -0.00234 -0.00217 1.90709 A30 1.93717 0.00030 0.00000 0.01029 0.01015 1.94732 A31 2.15114 0.00000 0.00000 0.00511 0.00494 2.15608 A32 1.96757 -0.00039 0.00000 -0.00014 -0.00032 1.96725 A33 1.92192 -0.00001 0.00000 -0.00739 -0.00714 1.91478 A34 1.87866 0.00009 0.00000 -0.00034 -0.00037 1.87829 A35 1.93721 0.00030 0.00000 0.01027 0.01013 1.94734 A36 1.90926 0.00015 0.00000 -0.00233 -0.00217 1.90709 A37 1.84413 -0.00013 0.00000 -0.00040 -0.00047 1.84366 A38 2.15142 0.00000 0.00000 0.00510 0.00493 2.15635 A39 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A40 2.06411 -0.00015 0.00000 0.00348 0.00336 2.06747 A41 2.09463 0.00001 0.00000 -0.00355 -0.00383 2.09080 A42 2.06418 -0.00015 0.00000 0.00344 0.00332 2.06749 A43 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A44 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A45 1.87000 0.00008 0.00000 -0.00303 -0.00319 1.86681 A46 1.86997 0.00008 0.00000 -0.00302 -0.00317 1.86680 A47 1.87256 0.00166 0.00000 0.00328 0.00295 1.87551 A48 1.90545 -0.00011 0.00000 0.01089 0.01094 1.91639 A49 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A50 1.90544 -0.00010 0.00000 0.01091 0.01096 1.91640 A51 1.90585 0.00047 0.00000 0.01020 0.01012 1.91597 A52 1.96633 -0.00221 0.00000 -0.04335 -0.04331 1.92302 A53 1.06714 -0.00019 0.00000 -0.00795 -0.00803 1.05911 A54 1.81156 -0.00015 0.00000 -0.00281 -0.00280 1.80876 A55 1.81159 -0.00015 0.00000 -0.00282 -0.00281 1.80878 D1 0.00020 0.00000 0.00000 -0.00009 -0.00009 0.00011 D2 -1.78441 -0.00053 0.00000 0.01229 0.01225 -1.77216 D3 1.95131 0.00209 0.00000 0.03289 0.03271 1.98401 D4 1.78547 0.00053 0.00000 -0.01295 -0.01291 1.77256 D5 0.00086 0.00000 0.00000 -0.00057 -0.00057 0.00029 D6 -2.54661 0.00262 0.00000 0.02003 0.01989 -2.52672 D7 -1.95123 -0.00209 0.00000 -0.03285 -0.03267 -1.98390 D8 2.54734 -0.00262 0.00000 -0.02047 -0.02033 2.52701 D9 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D10 3.12649 -0.00097 0.00000 -0.01408 -0.01375 3.11274 D11 -1.12074 -0.00101 0.00000 -0.01158 -0.01134 -1.13208 D12 0.99953 -0.00104 0.00000 -0.01167 -0.01153 0.98800 D13 0.83619 0.00107 0.00000 0.02343 0.02366 0.85986 D14 2.87215 0.00104 0.00000 0.02593 0.02608 2.89822 D15 -1.29077 0.00101 0.00000 0.02584 0.02589 -1.26488 D16 -1.14241 -0.00111 0.00000 -0.00307 -0.00296 -1.14536 D17 0.89355 -0.00115 0.00000 -0.00056 -0.00055 0.89300 D18 3.01382 -0.00118 0.00000 -0.00065 -0.00073 3.01308 D19 0.04923 0.00057 0.00000 0.02670 0.02672 0.07595 D20 -1.94230 0.00020 0.00000 0.01910 0.01902 -1.92328 D21 2.70265 -0.00289 0.00000 -0.00991 -0.01042 2.69223 D22 -3.12686 0.00097 0.00000 0.01426 0.01393 -3.11293 D23 1.12039 0.00101 0.00000 0.01175 0.01151 1.13190 D24 -0.99988 0.00104 0.00000 0.01183 0.01169 -0.98819 D25 -0.83664 -0.00107 0.00000 -0.02316 -0.02340 -0.86005 D26 -2.87258 -0.00103 0.00000 -0.02568 -0.02582 -2.89841 D27 1.29034 -0.00100 0.00000 -0.02560 -0.02565 1.26469 D28 1.14207 0.00112 0.00000 0.00324 0.00313 1.14520 D29 -0.89387 0.00115 0.00000 0.00073 0.00071 -0.89316 D30 -3.01414 0.00119 0.00000 0.00081 0.00089 -3.01325 D31 -0.04902 -0.00057 0.00000 -0.02691 -0.02692 -0.07595 D32 1.94237 -0.00021 0.00000 -0.01921 -0.01914 1.92323 D33 -2.70320 0.00289 0.00000 0.01022 0.01074 -2.69246 D34 -1.20023 -0.00110 0.00000 -0.01971 -0.01949 -1.21972 D35 0.97362 -0.00100 0.00000 -0.01199 -0.01191 0.96172 D36 2.97582 -0.00111 0.00000 -0.01649 -0.01634 2.95948 D37 -2.97763 -0.00069 0.00000 -0.02632 -0.02631 -3.00394 D38 -0.80378 -0.00059 0.00000 -0.01860 -0.01872 -0.82250 D39 1.19842 -0.00070 0.00000 -0.02309 -0.02316 1.17526 D40 0.57549 0.00147 0.00000 -0.00827 -0.00814 0.56735 D41 2.74935 0.00157 0.00000 -0.00054 -0.00056 2.74879 D42 -1.53165 0.00147 0.00000 -0.00504 -0.00499 -1.53664 D43 1.14839 -0.00143 0.00000 -0.00812 -0.00823 1.14015 D44 -1.78814 -0.00025 0.00000 0.02892 0.02891 -1.75923 D45 2.96539 0.00042 0.00000 0.02231 0.02203 2.98742 D46 0.02887 0.00160 0.00000 0.05935 0.05917 0.08804 D47 -0.60650 -0.00163 0.00000 0.00747 0.00735 -0.59915 D48 2.74016 -0.00045 0.00000 0.04451 0.04450 2.78466 D49 -2.97571 0.00110 0.00000 0.01630 0.01616 -2.95955 D50 -0.97350 0.00100 0.00000 0.01181 0.01173 -0.96177 D51 1.20039 0.00110 0.00000 0.01951 0.01929 1.21968 D52 -1.19834 0.00070 0.00000 0.02283 0.02289 -1.17545 D53 0.80387 0.00059 0.00000 0.01834 0.01846 0.82233 D54 2.97776 0.00069 0.00000 0.02604 0.02603 3.00379 D55 1.53098 -0.00147 0.00000 0.00530 0.00525 1.53623 D56 -2.74999 -0.00157 0.00000 0.00080 0.00082 -2.74918 D57 -0.57611 -0.00147 0.00000 0.00850 0.00838 -0.56772 D58 1.78781 0.00026 0.00000 -0.02880 -0.02879 1.75903 D59 -1.14855 0.00144 0.00000 0.00815 0.00827 -1.14028 D60 -0.02928 -0.00160 0.00000 -0.05906 -0.05888 -0.08816 D61 -2.96565 -0.00042 0.00000 -0.02210 -0.02182 -2.98747 D62 -2.73982 0.00045 0.00000 -0.04475 -0.04474 -2.78455 D63 0.60700 0.00163 0.00000 -0.00780 -0.00768 0.59932 D64 1.74721 0.00017 0.00000 0.02738 0.02742 1.77462 D65 -2.51199 0.00020 0.00000 0.02313 0.02324 -2.48875 D66 -0.44405 0.00046 0.00000 0.02554 0.02577 -0.41828 D67 0.00032 0.00000 0.00000 -0.00010 -0.00010 0.00022 D68 -2.16513 0.00007 0.00000 0.00187 0.00178 -2.16335 D69 2.08987 -0.00003 0.00000 -0.00221 -0.00225 2.08762 D70 -2.08913 0.00004 0.00000 0.00198 0.00202 -2.08711 D71 2.02860 0.00011 0.00000 0.00395 0.00390 2.03250 D72 0.00042 0.00000 0.00000 -0.00013 -0.00013 0.00029 D73 2.16591 -0.00007 0.00000 -0.00214 -0.00205 2.16386 D74 0.00046 0.00000 0.00000 -0.00017 -0.00017 0.00028 D75 -2.02772 -0.00011 0.00000 -0.00425 -0.00421 -2.03193 D76 0.48438 -0.00060 0.00000 -0.03148 -0.03147 0.45291 D77 -1.23201 -0.00048 0.00000 -0.02836 -0.02835 -1.26036 D78 -1.74777 -0.00016 0.00000 -0.02710 -0.02714 -1.77491 D79 0.44345 -0.00046 0.00000 -0.02526 -0.02548 0.41797 D80 2.51141 -0.00020 0.00000 -0.02286 -0.02298 2.48844 D81 -0.48412 0.00060 0.00000 0.03135 0.03134 -0.45278 D82 1.23221 0.00048 0.00000 0.02825 0.02825 1.26046 D83 -0.00023 0.00000 0.00000 0.00019 0.00019 -0.00004 D84 2.93767 -0.00118 0.00000 -0.03698 -0.03714 2.90053 D85 -2.93798 0.00119 0.00000 0.03727 0.03743 -2.90055 D86 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00002 D87 -0.07840 -0.00103 0.00000 -0.04296 -0.04313 -0.12153 D88 1.98443 -0.00028 0.00000 -0.02228 -0.02230 1.96213 D89 -2.14195 -0.00278 0.00000 -0.06243 -0.06249 -2.20444 D90 0.07832 0.00103 0.00000 0.04304 0.04321 0.12152 D91 -1.98452 0.00028 0.00000 0.02236 0.02238 -1.96214 D92 2.14188 0.00278 0.00000 0.06250 0.06256 2.20444 D93 -0.46983 -0.00106 0.00000 -0.01269 -0.01273 -0.48256 D94 -1.57225 -0.00081 0.00000 -0.00356 -0.00354 -1.57579 D95 1.57228 0.00082 0.00000 0.00363 0.00360 1.57588 D96 0.46986 0.00106 0.00000 0.01275 0.01279 0.48265 D97 -2.59038 -0.00012 0.00000 -0.00452 -0.00455 -2.59494 D98 2.59038 0.00012 0.00000 0.00461 0.00464 2.59502 Item Value Threshold Converged? Maximum Force 0.005758 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.117961 0.001800 NO RMS Displacement 0.027501 0.001200 NO Predicted change in Energy=-1.628663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731478 0.694269 -1.002588 2 6 0 -0.731234 -0.693475 -1.003318 3 6 0 1.170282 -1.363897 0.114621 4 6 0 1.169610 1.364109 0.115651 5 1 0 -0.454572 -1.350477 -1.810569 6 1 0 -0.455270 1.352182 -1.809257 7 1 0 1.060878 2.443132 0.016431 8 1 0 1.062010 -2.442886 0.014528 9 6 0 0.720835 0.778618 1.438494 10 1 0 1.410358 1.141002 2.213551 11 1 0 -0.262335 1.181221 1.706278 12 6 0 0.721051 -0.779638 1.437846 13 1 0 -0.262072 -1.182763 1.705014 14 1 0 1.410451 -1.142475 2.212801 15 6 0 2.111467 0.704162 -0.657997 16 1 0 2.676955 1.245320 -1.414091 17 6 0 2.111788 -0.702896 -0.658544 18 1 0 2.677540 -1.243212 -1.415042 19 8 0 -1.798070 1.148295 -0.231195 20 8 0 -1.797639 -1.148723 -0.232419 21 6 0 -2.415050 -0.000627 0.342046 22 1 0 -2.262589 -0.001173 1.429194 23 1 0 -3.488797 -0.000710 0.109936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387744 0.000000 3 C 3.016769 2.305432 0.000000 4 C 2.305055 3.016447 2.728007 0.000000 5 H 2.215965 1.076963 2.519263 3.703683 0.000000 6 H 1.076965 2.215943 3.704161 2.519057 2.702659 7 H 2.703601 3.753645 3.809867 1.089017 4.475040 8 H 3.754047 2.704104 1.089017 3.809858 2.612348 9 C 2.841690 3.199688 2.558322 1.514633 4.058452 10 H 3.889804 4.277845 3.276837 2.123422 5.087138 11 H 2.791983 3.328101 3.326167 2.148025 4.337587 12 C 3.199681 2.841802 1.514626 2.558331 3.501450 13 H 3.327867 2.791877 2.147975 3.326011 3.524842 14 H 4.277875 3.889966 2.123457 3.277042 4.439492 15 C 2.863770 3.186469 2.399924 1.386058 3.483464 16 H 3.477126 3.942513 3.378615 2.150885 4.086785 17 C 3.186628 2.863867 1.386052 2.399914 2.886646 18 H 3.942760 3.477279 2.150875 3.378609 3.158809 19 O 1.392410 2.264162 3.904077 2.995664 3.247041 20 O 2.264173 1.392392 2.995879 3.903850 2.082089 21 C 2.263921 2.263908 3.842504 3.842336 3.209256 22 H 2.956603 2.956593 3.920424 3.920381 3.947862 23 H 3.053443 3.053426 4.854413 4.854228 3.836240 6 7 8 9 10 6 H 0.000000 7 H 2.611898 0.000000 8 H 4.475586 4.886019 0.000000 9 C 3.501440 2.215514 3.538667 0.000000 10 H 4.439386 2.577793 4.219159 1.098853 0.000000 11 H 3.524973 2.489758 4.213082 1.095637 1.748384 12 C 4.058579 3.538665 2.215509 1.558256 2.183052 13 H 4.337438 4.212912 2.489748 2.210012 2.907837 14 H 5.087355 4.219339 2.577767 2.183053 2.283477 15 C 2.886775 2.140703 3.384902 2.516878 2.988005 16 H 3.158862 2.468370 4.272220 3.490194 3.843818 17 C 3.483859 3.384892 2.140707 2.920137 3.484378 18 H 4.087295 4.272218 2.468365 4.007388 4.522932 19 O 2.082056 3.148254 4.597502 3.044570 4.033713 20 O 3.246982 4.597224 3.148561 3.584592 4.638625 21 C 3.209195 4.261462 4.261672 3.412212 4.409035 22 H 3.947852 4.360729 4.360757 3.083663 3.925598 23 H 3.836131 5.165332 5.165576 4.482568 5.452561 11 12 13 14 15 11 H 0.000000 12 C 2.209994 0.000000 13 H 2.363984 1.095637 0.000000 14 H 2.907635 1.098853 1.748372 0.000000 15 C 3.384128 2.920185 3.844216 3.484677 0.000000 16 H 4.287218 4.007438 4.925676 4.523267 1.088258 17 C 3.844313 2.516920 3.384064 2.988264 1.407058 18 H 4.925787 3.490232 4.287158 3.844075 2.164676 19 O 2.472522 3.584494 3.397356 4.638465 3.957764 20 O 3.397696 3.044636 2.472402 4.033731 4.346885 21 C 2.809283 3.412150 2.808993 4.408855 4.688941 22 H 2.340053 3.083536 2.339722 3.925282 4.897574 23 H 3.788842 4.482510 3.788572 5.452367 5.696449 16 17 18 19 20 16 H 0.000000 17 C 2.164674 0.000000 18 H 2.488533 1.088259 0.000000 19 O 4.629741 4.347014 5.210747 0.000000 20 O 5.210545 3.957773 4.629768 2.297018 0.000000 21 C 5.528554 4.688990 5.528639 1.424532 1.424546 22 H 5.834133 4.897575 5.834142 2.072184 2.072198 23 H 6.472383 5.696506 6.472487 2.072473 2.072476 21 22 23 21 C 0.000000 22 H 1.097786 0.000000 23 H 1.098548 1.801119 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 -0.747796 0.694042 -0.982746 2 6 0 -0.747754 -0.693702 -0.983015 3 6 0 1.183650 -1.364018 0.082524 4 6 0 1.183364 1.363988 0.082652 5 1 0 -0.493444 -1.351012 -1.797336 6 1 0 -0.493753 1.351647 -1.796916 7 1 0 1.072090 2.442993 -0.013909 8 1 0 1.072530 -2.443025 -0.014195 9 6 0 0.770999 0.779001 1.417514 10 1 0 1.481588 1.141547 2.173227 11 1 0 -0.204396 1.181831 1.712054 12 6 0 0.770993 -0.779255 1.417386 13 1 0 -0.204477 -1.182153 1.711580 14 1 0 1.481362 -1.141930 2.173244 15 6 0 2.103540 0.703651 -0.716340 16 1 0 2.648127 1.244478 -1.487856 17 6 0 2.103661 -0.703407 -0.716421 18 1 0 2.648360 -1.244054 -1.487984 19 8 0 -1.792748 1.148475 -0.182515 20 8 0 -1.792652 -1.148544 -0.182976 21 6 0 -2.393908 -0.000170 0.407836 22 1 0 -2.211658 -0.000376 1.490388 23 1 0 -3.473623 -0.000180 0.205292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097342 1.0248321 0.9594211 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 652.1216016789 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\exo TS\ex 2_exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000113 -0.005322 0.000038 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546229 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 0.000534201 0.001376838 0.001109738 2 6 0.000530468 -0.001384213 0.001108247 3 6 -0.000986842 -0.000054309 -0.000515180 4 6 -0.000991397 0.000061798 -0.000510590 5 1 -0.000292337 0.000357325 -0.000551620 6 1 -0.000288220 -0.000357808 -0.000554360 7 1 0.000298655 0.000082278 0.000331104 8 1 0.000295953 -0.000081662 0.000327890 9 6 0.000471137 -0.000036634 0.000450488 10 1 -0.000005532 -0.000012990 0.000042129 11 1 0.000235506 0.000225160 -0.000409799 12 6 0.000471048 0.000034918 0.000445658 13 1 0.000234672 -0.000223611 -0.000406627 14 1 -0.000004210 0.000012124 0.000041219 15 6 0.001323278 -0.000250256 -0.000005807 16 1 0.000001261 -0.000009100 -0.000053829 17 6 0.001318531 0.000250879 0.000003434 18 1 0.000001366 0.000009037 -0.000054077 19 8 -0.001352616 -0.000040465 -0.000358301 20 8 -0.001353680 0.000042867 -0.000357561 21 6 -0.000131491 -0.000000741 -0.000642680 22 1 -0.000260032 -0.000001099 0.000344589 23 1 -0.000049718 -0.000000339 0.000215937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384213 RMS 0.000543420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014726 RMS 0.000249184 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 0.00058 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 --- 0.04127 0.04286 0.04726 0.05036 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12715 0.15481 0.16225 Eigenvalues --- 0.16912 0.18884 0.23043 0.23906 0.25519 Eigenvalues --- 0.26042 0.27574 0.28249 0.29813 0.30385 Eigenvalues --- 0.30983 0.32071 0.33288 0.33978 0.35163 Eigenvalues --- 0.35184 0.36040 0.36144 0.38801 0.38923 Eigenvalues --- 0.40707 0.40980 0.43202 Eigenvectors required to have negative eigenvalues: R2 R5 D8 D6 D21 1 0.55811 0.55802 0.18000 -0.17998 0.14544 D33 R1 D2 D4 D47 1 -0.14543 -0.13255 0.11207 -0.11198 0.10539 RFO step: Lambda0=3.089252680D-06 Lambda=-2.24402632D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00850815 RMS(Int)= 0.00007301 Iteration 2 RMS(Cart)= 0.00006495 RMS(Int)= 0.00004132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62246 0.00089 0.00000 0.00197 0.00206 2.62451 R2 4.35592 0.00064 0.00000 0.02395 0.02397 4.37989 R3 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R4 2.63127 0.00053 0.00000 0.00099 0.00105 2.63233 R5 4.35664 0.00064 0.00000 0.02281 0.02283 4.37947 R6 2.03517 0.00012 0.00000 0.00059 0.00059 2.03576 R7 2.63124 0.00053 0.00000 0.00108 0.00114 2.63238 R8 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R9 2.86223 0.00009 0.00000 0.00076 0.00073 2.86296 R10 2.61926 0.00101 0.00000 0.00049 0.00049 2.61975 R11 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R12 2.86224 0.00009 0.00000 0.00072 0.00069 2.86293 R13 2.61927 0.00101 0.00000 0.00045 0.00044 2.61971 R14 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R15 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R16 2.94468 -0.00003 0.00000 0.00034 0.00032 2.94499 R17 4.42206 0.00052 0.00000 0.00174 0.00172 4.42378 R18 2.07045 0.00016 0.00000 -0.00020 -0.00024 2.07021 R19 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R20 4.42143 0.00052 0.00000 0.00223 0.00221 4.42364 R21 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R22 2.65895 -0.00009 0.00000 0.00188 0.00187 2.66083 R23 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R24 2.69198 -0.00013 0.00000 0.00081 0.00077 2.69275 R25 2.69200 -0.00013 0.00000 0.00076 0.00073 2.69273 R26 2.07452 0.00027 0.00000 0.00173 0.00176 2.07627 R27 2.07596 0.00000 0.00000 -0.00085 -0.00085 2.07510 A1 1.86576 -0.00010 0.00000 -0.00152 -0.00152 1.86424 A2 2.22743 -0.00024 0.00000 -0.00791 -0.00791 2.21952 A3 1.90339 -0.00017 0.00000 -0.00075 -0.00086 1.90253 A4 1.54512 0.00015 0.00000 -0.00015 -0.00019 1.54493 A5 1.84237 0.00054 0.00000 0.01935 0.01939 1.86176 A6 1.99568 0.00010 0.00000 -0.00069 -0.00075 1.99493 A7 1.86575 -0.00011 0.00000 -0.00137 -0.00138 1.86437 A8 2.22748 -0.00024 0.00000 -0.00805 -0.00805 2.21943 A9 1.90342 -0.00017 0.00000 -0.00084 -0.00095 1.90247 A10 1.54498 0.00016 0.00000 0.00019 0.00015 1.54513 A11 1.84226 0.00054 0.00000 0.01947 0.01950 1.86176 A12 1.99576 0.00010 0.00000 -0.00081 -0.00088 1.99487 A13 1.73306 0.00002 0.00000 0.00628 0.00627 1.73933 A14 1.63768 -0.00025 0.00000 -0.00349 -0.00351 1.63417 A15 1.72246 0.00058 0.00000 0.00454 0.00455 1.72701 A16 2.01862 0.00000 0.00000 -0.00185 -0.00184 2.01677 A17 2.08147 -0.00005 0.00000 -0.00069 -0.00073 2.08074 A18 2.09999 -0.00011 0.00000 -0.00067 -0.00067 2.09932 A19 1.73289 0.00002 0.00000 0.00637 0.00636 1.73925 A20 1.63784 -0.00025 0.00000 -0.00374 -0.00376 1.63409 A21 1.72267 0.00058 0.00000 0.00425 0.00426 1.72693 A22 2.01861 0.00000 0.00000 -0.00181 -0.00180 2.01681 A23 2.08146 -0.00005 0.00000 -0.00066 -0.00069 2.08077 A24 2.09991 -0.00011 0.00000 -0.00054 -0.00054 2.09937 A25 1.87823 -0.00003 0.00000 0.00162 0.00163 1.87987 A26 1.91484 0.00000 0.00000 -0.00494 -0.00497 1.90987 A27 1.96725 0.00007 0.00000 0.00049 0.00049 1.96775 A28 1.84368 0.00003 0.00000 0.00027 0.00028 1.84396 A29 1.90709 0.00000 0.00000 0.00006 0.00004 1.90713 A30 1.94732 -0.00006 0.00000 0.00252 0.00253 1.94984 A31 2.15608 0.00021 0.00000 -0.00121 -0.00124 2.15484 A32 1.96725 0.00007 0.00000 0.00050 0.00051 1.96775 A33 1.91478 0.00000 0.00000 -0.00489 -0.00492 1.90986 A34 1.87829 -0.00003 0.00000 0.00155 0.00156 1.87985 A35 1.94734 -0.00006 0.00000 0.00249 0.00250 1.94984 A36 1.90709 0.00000 0.00000 0.00006 0.00004 1.90713 A37 1.84366 0.00003 0.00000 0.00030 0.00031 1.84397 A38 2.15635 0.00021 0.00000 -0.00145 -0.00148 2.15487 A39 2.09917 0.00008 0.00000 0.00008 0.00008 2.09925 A40 2.06747 -0.00011 0.00000 0.00029 0.00029 2.06776 A41 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A42 2.06749 -0.00010 0.00000 0.00023 0.00023 2.06772 A43 2.09916 0.00007 0.00000 0.00010 0.00011 2.09927 A44 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A45 1.86681 -0.00004 0.00000 -0.00114 -0.00134 1.86547 A46 1.86680 -0.00004 0.00000 -0.00112 -0.00132 1.86548 A47 1.87551 0.00038 0.00000 -0.00162 -0.00184 1.87367 A48 1.91639 -0.00023 0.00000 0.00256 0.00267 1.91906 A49 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91580 A50 1.91640 -0.00023 0.00000 0.00257 0.00268 1.91907 A51 1.91597 -0.00005 0.00000 -0.00019 -0.00016 1.91581 A52 1.92302 0.00018 0.00000 -0.00304 -0.00310 1.91992 A53 1.05911 -0.00018 0.00000 0.00206 0.00205 1.06116 A54 1.80876 0.00013 0.00000 0.01370 0.01367 1.82243 A55 1.80878 0.00013 0.00000 0.01372 0.01368 1.82246 D1 0.00011 0.00000 0.00000 -0.00008 -0.00009 0.00003 D2 -1.77216 -0.00001 0.00000 0.00459 0.00460 -1.76755 D3 1.98401 0.00049 0.00000 0.02145 0.02146 2.00547 D4 1.77256 0.00001 0.00000 -0.00527 -0.00528 1.76728 D5 0.00029 0.00000 0.00000 -0.00059 -0.00059 -0.00030 D6 -2.52672 0.00050 0.00000 0.01627 0.01626 -2.51046 D7 -1.98390 -0.00049 0.00000 -0.02146 -0.02147 -2.00537 D8 2.52701 -0.00050 0.00000 -0.01678 -0.01678 2.51023 D9 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 D10 3.11274 0.00001 0.00000 0.00060 0.00062 3.11336 D11 -1.13208 -0.00004 0.00000 -0.00106 -0.00105 -1.13313 D12 0.98800 -0.00011 0.00000 -0.00171 -0.00171 0.98629 D13 0.85986 0.00023 0.00000 0.00942 0.00944 0.86930 D14 2.89822 0.00018 0.00000 0.00775 0.00777 2.90599 D15 -1.26488 0.00010 0.00000 0.00710 0.00710 -1.25778 D16 -1.14536 0.00002 0.00000 0.00823 0.00823 -1.13713 D17 0.89300 -0.00003 0.00000 0.00656 0.00656 0.89956 D18 3.01308 -0.00010 0.00000 0.00591 0.00589 3.01898 D19 0.07595 0.00013 0.00000 0.02337 0.02338 0.09933 D20 -1.92328 0.00006 0.00000 0.01566 0.01561 -1.90767 D21 2.69223 -0.00041 0.00000 0.00674 0.00670 2.69893 D22 -3.11293 -0.00001 0.00000 -0.00050 -0.00052 -3.11344 D23 1.13190 0.00004 0.00000 0.00117 0.00116 1.13305 D24 -0.98819 0.00011 0.00000 0.00184 0.00184 -0.98635 D25 -0.86005 -0.00022 0.00000 -0.00931 -0.00933 -0.86938 D26 -2.89841 -0.00017 0.00000 -0.00764 -0.00766 -2.90607 D27 1.26469 -0.00010 0.00000 -0.00697 -0.00697 1.25772 D28 1.14520 -0.00002 0.00000 -0.00814 -0.00814 1.13705 D29 -0.89316 0.00003 0.00000 -0.00647 -0.00647 -0.89963 D30 -3.01325 0.00010 0.00000 -0.00580 -0.00579 -3.01903 D31 -0.07595 -0.00013 0.00000 -0.02350 -0.02351 -0.09946 D32 1.92323 -0.00006 0.00000 -0.01561 -0.01556 1.90767 D33 -2.69246 0.00041 0.00000 -0.00628 -0.00625 -2.69871 D34 -1.21972 -0.00022 0.00000 -0.00316 -0.00317 -1.22289 D35 0.96172 -0.00025 0.00000 -0.00326 -0.00327 0.95844 D36 2.95948 -0.00023 0.00000 -0.00458 -0.00459 2.95489 D37 -3.00394 -0.00011 0.00000 -0.00812 -0.00812 -3.01206 D38 -0.82250 -0.00014 0.00000 -0.00822 -0.00823 -0.83073 D39 1.17526 -0.00012 0.00000 -0.00954 -0.00954 1.16572 D40 0.56735 0.00029 0.00000 -0.00010 -0.00010 0.56724 D41 2.74879 0.00025 0.00000 -0.00020 -0.00021 2.74858 D42 -1.53664 0.00027 0.00000 -0.00152 -0.00152 -1.53816 D43 1.14015 -0.00022 0.00000 -0.00124 -0.00124 1.13891 D44 -1.75923 -0.00012 0.00000 0.00026 0.00026 -1.75897 D45 2.98742 0.00015 0.00000 0.00885 0.00885 2.99626 D46 0.08804 0.00025 0.00000 0.01035 0.01035 0.09838 D47 -0.59915 -0.00025 0.00000 0.00027 0.00027 -0.59887 D48 2.78466 -0.00015 0.00000 0.00176 0.00177 2.78643 D49 -2.95955 0.00023 0.00000 0.00468 0.00469 -2.95486 D50 -0.96177 0.00025 0.00000 0.00334 0.00335 -0.95842 D51 1.21968 0.00022 0.00000 0.00322 0.00323 1.22292 D52 -1.17545 0.00013 0.00000 0.00962 0.00962 -1.16582 D53 0.82233 0.00014 0.00000 0.00828 0.00828 0.83062 D54 3.00379 0.00011 0.00000 0.00816 0.00816 3.01195 D55 1.53623 -0.00027 0.00000 0.00210 0.00210 1.53833 D56 -2.74918 -0.00025 0.00000 0.00075 0.00076 -2.74842 D57 -0.56772 -0.00029 0.00000 0.00064 0.00064 -0.56708 D58 1.75903 0.00012 0.00000 -0.00002 -0.00001 1.75901 D59 -1.14028 0.00022 0.00000 0.00133 0.00134 -1.13894 D60 -0.08816 -0.00025 0.00000 -0.01004 -0.01004 -0.09820 D61 -2.98747 -0.00015 0.00000 -0.00869 -0.00868 -2.99615 D62 -2.78455 0.00015 0.00000 -0.00197 -0.00197 -2.78653 D63 0.59932 0.00025 0.00000 -0.00062 -0.00062 0.59870 D64 1.77462 0.00015 0.00000 0.00487 0.00484 1.77946 D65 -2.48875 0.00013 0.00000 0.00451 0.00449 -2.48425 D66 -0.41828 0.00011 0.00000 0.00609 0.00607 -0.41221 D67 0.00022 0.00000 0.00000 -0.00030 -0.00030 -0.00008 D68 -2.16335 0.00000 0.00000 0.00387 0.00390 -2.15945 D69 2.08762 0.00000 0.00000 0.00201 0.00202 2.08964 D70 -2.08711 0.00000 0.00000 -0.00269 -0.00270 -2.08981 D71 2.03250 0.00000 0.00000 0.00149 0.00150 2.03400 D72 0.00029 0.00000 0.00000 -0.00038 -0.00038 -0.00009 D73 2.16386 0.00000 0.00000 -0.00453 -0.00455 2.15930 D74 0.00028 0.00000 0.00000 -0.00036 -0.00036 -0.00007 D75 -2.03193 0.00000 0.00000 -0.00222 -0.00224 -2.03416 D76 0.45291 -0.00014 0.00000 -0.00670 -0.00668 0.44623 D77 -1.26036 -0.00019 0.00000 -0.01564 -0.01564 -1.27600 D78 -1.77491 -0.00015 0.00000 -0.00445 -0.00442 -1.77933 D79 0.41797 -0.00011 0.00000 -0.00563 -0.00561 0.41236 D80 2.48844 -0.00013 0.00000 -0.00405 -0.00403 2.48441 D81 -0.45278 0.00013 0.00000 0.00651 0.00649 -0.44630 D82 1.26046 0.00019 0.00000 0.01542 0.01543 1.27589 D83 -0.00004 0.00000 0.00000 0.00014 0.00014 0.00009 D84 2.90053 -0.00009 0.00000 -0.00125 -0.00125 2.89928 D85 -2.90055 0.00009 0.00000 0.00138 0.00138 -2.89916 D86 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D87 -0.12153 -0.00025 0.00000 -0.03749 -0.03751 -0.15904 D88 1.96213 -0.00043 0.00000 -0.03391 -0.03387 1.92826 D89 -2.20444 -0.00038 0.00000 -0.03619 -0.03613 -2.24057 D90 0.12152 0.00025 0.00000 0.03754 0.03756 0.15908 D91 -1.96214 0.00043 0.00000 0.03397 0.03393 -1.92820 D92 2.20444 0.00038 0.00000 0.03622 0.03617 2.24061 D93 -0.48256 -0.00017 0.00000 0.00250 0.00263 -0.47993 D94 -1.57579 -0.00002 0.00000 -0.00368 -0.00368 -1.57946 D95 1.57588 0.00002 0.00000 0.00360 0.00360 1.57948 D96 0.48265 0.00017 0.00000 -0.00258 -0.00271 0.47994 D97 -2.59494 -0.00007 0.00000 0.00307 0.00314 -2.59180 D98 2.59502 0.00007 0.00000 -0.00311 -0.00317 2.59185 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043123 0.001800 NO RMS Displacement 0.008495 0.001200 NO Predicted change in Energy=-1.124574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740022 0.694710 -1.000587 2 6 0 -0.739685 -0.694123 -1.001178 3 6 0 1.176847 -1.364755 0.115977 4 6 0 1.176477 1.365103 0.117235 5 1 0 -0.460432 -1.344489 -1.813315 6 1 0 -0.460861 1.345980 -1.812020 7 1 0 1.074298 2.445284 0.023192 8 1 0 1.075111 -2.444903 0.021063 9 6 0 0.726192 0.778727 1.439593 10 1 0 1.412983 1.141175 2.217136 11 1 0 -0.257323 1.183820 1.701786 12 6 0 0.726460 -0.779695 1.438899 13 1 0 -0.256894 -1.185356 1.700801 14 1 0 1.413445 -1.142602 2.216053 15 6 0 2.118984 0.704680 -0.655636 16 1 0 2.684453 1.245267 -1.412231 17 6 0 2.119228 -0.703368 -0.656254 18 1 0 2.684899 -1.243101 -1.413305 19 8 0 -1.820890 1.147796 -0.247728 20 8 0 -1.820436 -1.148308 -0.248758 21 6 0 -2.427037 -0.000643 0.338893 22 1 0 -2.257113 -0.001087 1.424390 23 1 0 -3.504568 -0.000753 0.127365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388833 0.000000 3 C 3.026962 2.317515 0.000000 4 C 2.317740 3.027034 2.729859 0.000000 5 H 2.212923 1.077276 2.530467 3.707881 0.000000 6 H 1.077268 2.212968 3.707742 2.530468 2.690469 7 H 2.721100 3.767724 3.812548 1.089071 4.482246 8 H 3.767711 2.720972 1.089072 3.812568 2.633201 9 C 2.848038 3.205533 2.559212 1.514999 4.061715 10 H 3.897243 4.284838 3.278767 2.125009 5.092420 11 H 2.788377 3.326463 3.326691 2.144632 4.334689 12 C 3.205546 2.847959 1.515013 2.559193 3.507791 13 H 3.326493 2.788384 2.144637 3.326721 3.523601 14 H 4.284846 3.897136 2.125005 3.278684 4.448368 15 C 2.879757 3.201255 2.401160 1.386293 3.491804 16 H 3.492792 3.956630 3.379425 2.151190 4.093654 17 C 3.201327 2.879660 1.386310 2.401174 2.899046 18 H 3.956706 3.492706 2.151215 3.379441 3.172285 19 O 1.392968 2.264809 3.928311 3.027314 3.242436 20 O 2.264786 1.392998 3.027142 3.928444 2.082291 21 C 2.263569 2.263595 3.859855 3.860015 3.210211 22 H 2.943843 2.943852 3.919646 3.919780 3.938975 23 H 3.065723 3.065771 4.876093 4.876253 3.852094 6 7 8 9 10 6 H 0.000000 7 H 2.633094 0.000000 8 H 4.482209 4.890187 0.000000 9 C 3.507685 2.214674 3.539176 0.000000 10 H 4.448295 2.574645 4.218631 1.098919 0.000000 11 H 3.523429 2.486400 4.215192 1.095512 1.748522 12 C 4.061612 3.539168 2.214663 1.558423 2.183280 13 H 4.334648 4.215209 2.486407 2.211857 2.909955 14 H 5.092291 4.218600 2.574575 2.183280 2.283777 15 C 2.898980 2.140532 3.386365 2.517009 2.990282 16 H 3.172219 2.468416 4.273368 3.490752 3.847048 17 C 3.491773 3.386374 2.140533 2.920570 3.486759 18 H 4.093668 4.273376 2.468432 4.007911 4.525776 19 O 2.082298 3.184177 4.622398 3.077481 4.066145 20 O 3.242484 4.622482 3.184047 3.612382 4.666622 21 C 3.210245 4.282707 4.282577 3.429550 4.424625 22 H 3.938967 4.364217 4.364090 3.083578 3.924643 23 H 3.852150 5.192298 5.192170 4.497650 5.463831 11 12 13 14 15 11 H 0.000000 12 C 2.211861 0.000000 13 H 2.369176 1.095508 0.000000 14 H 2.910013 1.098917 1.748527 0.000000 15 C 3.381397 2.920542 3.843153 3.486665 0.000000 16 H 4.284265 4.007886 4.924472 4.525685 1.088314 17 C 3.843153 2.517001 3.381416 2.990184 1.408048 18 H 4.924470 3.490744 4.284290 3.846938 2.165219 19 O 2.499328 3.612329 3.418545 4.666590 3.985642 20 O 3.418590 3.077456 2.499363 4.066117 4.372429 21 C 2.822781 3.429501 2.822740 4.424602 4.706684 22 H 2.340964 3.083529 2.340892 3.924639 4.896411 23 H 3.798238 4.497607 3.798206 5.463816 5.721456 16 17 18 19 20 16 H 0.000000 17 C 2.165216 0.000000 18 H 2.488369 1.088312 0.000000 19 O 4.654426 4.372440 5.232312 0.000000 20 O 5.232294 3.985596 4.654374 2.296104 0.000000 21 C 5.544914 4.706662 5.544889 1.424940 1.424932 22 H 5.832572 4.896390 5.832546 2.075139 2.075144 23 H 6.498223 5.721434 6.498199 2.072350 2.072354 21 22 23 21 C 0.000000 22 H 1.098717 0.000000 23 H 1.098096 1.799560 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 -0.758183 0.694350 -0.974502 2 6 0 -0.758127 -0.694483 -0.974369 3 6 0 1.193947 -1.364926 0.079573 4 6 0 1.194132 1.364933 0.079398 5 1 0 -0.505829 -1.345330 -1.794898 6 1 0 -0.505709 1.345139 -1.795013 7 1 0 1.089122 2.445086 -0.011809 8 1 0 1.088944 -2.445102 -0.011376 9 6 0 0.787424 0.779341 1.416145 10 1 0 1.499458 1.142054 2.170513 11 1 0 -0.186870 1.184773 1.710295 12 6 0 0.787375 -0.779082 1.416267 13 1 0 -0.186919 -1.184403 1.710550 14 1 0 1.499454 -1.141723 2.170623 15 6 0 2.110614 0.703913 -0.723671 16 1 0 2.651023 1.243988 -1.498722 17 6 0 2.110572 -0.704135 -0.723552 18 1 0 2.650964 -1.244380 -1.498494 19 8 0 -1.813648 1.148052 -0.186779 20 8 0 -1.813660 -1.148052 -0.186608 21 6 0 -2.400412 0.000043 0.420047 22 1 0 -2.194917 0.000132 1.499375 23 1 0 -3.484310 0.000045 0.244034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093765 1.0139557 0.9497384 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 650.6388323211 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\exo TS\ex 2_exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000100 -0.002107 0.000027 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665622 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 -0.000274706 -0.000247371 0.000057477 2 6 -0.000290708 0.000246108 0.000051842 3 6 0.000356903 0.000047008 -0.000022321 4 6 0.000345576 -0.000043325 -0.000026638 5 1 0.000053818 -0.000007339 0.000048671 6 1 0.000048852 0.000006950 0.000044455 7 1 -0.000032587 -0.000005773 0.000013401 8 1 -0.000037395 0.000006509 0.000010072 9 6 -0.000000381 -0.000013657 0.000015279 10 1 0.000023265 -0.000003656 -0.000048166 11 1 -0.000007383 -0.000088660 0.000075746 12 6 -0.000000227 0.000013012 0.000011183 13 1 -0.000008926 0.000087935 0.000077466 14 1 0.000023217 0.000003497 -0.000047794 15 6 -0.000035226 0.000065821 0.000005512 16 1 0.000016493 0.000007303 0.000025260 17 6 -0.000044375 -0.000065943 0.000007041 18 1 0.000015789 -0.000007592 0.000024462 19 8 -0.000162223 -0.000155910 0.000199690 20 8 -0.000160766 0.000156301 0.000201221 21 6 -0.000087779 -0.000000811 -0.000589491 22 1 0.000190478 0.000000179 -0.000106057 23 1 0.000068292 -0.000000585 -0.000028312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589491 RMS 0.000131302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318455 RMS 0.000061231 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 --- -0.04203 0.00052 0.00117 0.00209 0.00369 Eigenvalues --- 0.00703 0.01368 0.01401 0.01492 0.01499 Eigenvalues --- 0.01824 0.01977 0.02289 0.02364 0.02509 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05028 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08227 0.08325 0.08866 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12712 0.15474 0.16218 Eigenvalues --- 0.16905 0.18871 0.22980 0.23903 0.25512 Eigenvalues --- 0.26023 0.27568 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32067 0.33282 0.33973 0.35162 Eigenvalues --- 0.35183 0.36040 0.36144 0.38801 0.38923 Eigenvalues --- 0.40705 0.40972 0.43202 Eigenvectors required to have negative eigenvalues: R2 R5 D6 D8 D21 1 0.56370 0.56323 -0.17293 0.17281 0.14698 D33 R1 D4 D2 D63 1 -0.14685 -0.13293 -0.11400 0.11390 -0.10522 RFO step: Lambda0=2.381026395D-06 Lambda=-7.92537756D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187002 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62451 -0.00016 0.00000 0.00067 0.00067 2.62519 R2 4.37989 0.00024 0.00000 -0.00321 -0.00321 4.37669 R3 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03579 R4 2.63233 -0.00001 0.00000 -0.00008 -0.00008 2.63224 R5 4.37947 0.00024 0.00000 -0.00155 -0.00155 4.37792 R6 2.03576 -0.00002 0.00000 0.00000 0.00000 2.03576 R7 2.63238 -0.00001 0.00000 -0.00027 -0.00027 2.63212 R8 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R9 2.86296 -0.00004 0.00000 0.00022 0.00022 2.86318 R10 2.61975 -0.00006 0.00000 0.00038 0.00038 2.62012 R11 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R12 2.86293 -0.00004 0.00000 0.00030 0.00030 2.86323 R13 2.61971 -0.00006 0.00000 0.00048 0.00048 2.62020 R14 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07657 R15 2.07022 0.00002 0.00000 0.00002 0.00001 2.07023 R16 2.94499 -0.00013 0.00000 -0.00043 -0.00044 2.94456 R17 4.42378 0.00003 0.00000 0.01163 0.01163 4.43542 R18 2.07021 0.00002 0.00000 0.00004 0.00003 2.07024 R19 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07659 R20 4.42364 0.00003 0.00000 0.01179 0.01179 4.43544 R21 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R22 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R23 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05660 R24 2.69275 -0.00032 0.00000 -0.00114 -0.00114 2.69161 R25 2.69273 -0.00032 0.00000 -0.00108 -0.00108 2.69165 R26 2.07627 0.00007 0.00000 -0.00013 -0.00013 2.07615 R27 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07494 A1 1.86424 -0.00001 0.00000 0.00015 0.00015 1.86439 A2 2.21952 0.00003 0.00000 -0.00116 -0.00117 2.21836 A3 1.90253 -0.00002 0.00000 -0.00036 -0.00036 1.90218 A4 1.54493 -0.00007 0.00000 -0.00004 -0.00004 1.54488 A5 1.86176 0.00011 0.00000 0.00309 0.00309 1.86485 A6 1.99493 -0.00001 0.00000 -0.00026 -0.00026 1.99467 A7 1.86437 -0.00002 0.00000 -0.00025 -0.00025 1.86412 A8 2.21943 0.00003 0.00000 -0.00086 -0.00086 2.21856 A9 1.90247 -0.00002 0.00000 -0.00017 -0.00017 1.90231 A10 1.54513 -0.00007 0.00000 -0.00064 -0.00064 1.54449 A11 1.86176 0.00011 0.00000 0.00301 0.00301 1.86478 A12 1.99487 -0.00001 0.00000 -0.00008 -0.00008 1.99480 A13 1.73933 -0.00002 0.00000 0.00043 0.00043 1.73976 A14 1.63417 -0.00006 0.00000 0.00068 0.00068 1.63485 A15 1.72701 0.00007 0.00000 0.00029 0.00029 1.72730 A16 2.01677 -0.00001 0.00000 -0.00036 -0.00036 2.01641 A17 2.08074 -0.00001 0.00000 0.00000 0.00000 2.08074 A18 2.09932 0.00002 0.00000 -0.00025 -0.00025 2.09907 A19 1.73925 -0.00002 0.00000 0.00050 0.00050 1.73975 A20 1.63409 -0.00006 0.00000 0.00103 0.00103 1.63512 A21 1.72693 0.00007 0.00000 0.00062 0.00062 1.72755 A22 2.01681 -0.00001 0.00000 -0.00046 -0.00046 2.01636 A23 2.08077 -0.00001 0.00000 -0.00007 -0.00007 2.08069 A24 2.09937 0.00002 0.00000 -0.00042 -0.00042 2.09895 A25 1.87987 -0.00001 0.00000 -0.00023 -0.00023 1.87963 A26 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A27 1.96775 0.00000 0.00000 -0.00015 -0.00015 1.96759 A28 1.84396 0.00003 0.00000 0.00038 0.00038 1.84434 A29 1.90713 -0.00001 0.00000 0.00026 0.00026 1.90739 A30 1.94984 -0.00001 0.00000 -0.00081 -0.00082 1.94903 A31 2.15484 0.00002 0.00000 0.00103 0.00102 2.15585 A32 1.96775 0.00000 0.00000 -0.00018 -0.00017 1.96758 A33 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A34 1.87985 -0.00001 0.00000 -0.00017 -0.00017 1.87967 A35 1.94984 -0.00001 0.00000 -0.00080 -0.00081 1.94903 A36 1.90713 -0.00001 0.00000 0.00025 0.00025 1.90738 A37 1.84397 0.00003 0.00000 0.00034 0.00034 1.84431 A38 2.15487 0.00002 0.00000 0.00104 0.00103 2.15590 A39 2.09925 0.00001 0.00000 0.00012 0.00012 2.09937 A40 2.06776 -0.00002 0.00000 -0.00029 -0.00029 2.06747 A41 2.09016 0.00002 0.00000 0.00031 0.00031 2.09046 A42 2.06772 -0.00002 0.00000 -0.00016 -0.00016 2.06756 A43 2.09927 0.00000 0.00000 0.00006 0.00006 2.09933 A44 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A45 1.86547 -0.00006 0.00000 0.00001 0.00001 1.86548 A46 1.86548 -0.00006 0.00000 -0.00003 -0.00002 1.86545 A47 1.87367 0.00017 0.00000 0.00065 0.00065 1.87432 A48 1.91906 -0.00013 0.00000 -0.00105 -0.00105 1.91801 A49 1.91580 -0.00001 0.00000 0.00039 0.00039 1.91619 A50 1.91907 -0.00013 0.00000 -0.00110 -0.00111 1.91797 A51 1.91581 -0.00001 0.00000 0.00034 0.00034 1.91615 A52 1.91992 0.00011 0.00000 0.00076 0.00076 1.92068 A53 1.06116 -0.00005 0.00000 -0.00403 -0.00402 1.05714 A54 1.82243 0.00011 0.00000 0.00116 0.00116 1.82358 A55 1.82246 0.00011 0.00000 0.00108 0.00107 1.82353 D1 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D2 -1.76755 0.00010 0.00000 0.00141 0.00141 -1.76614 D3 2.00547 0.00011 0.00000 0.00327 0.00326 2.00874 D4 1.76728 -0.00010 0.00000 -0.00051 -0.00051 1.76677 D5 -0.00030 0.00000 0.00000 0.00095 0.00095 0.00064 D6 -2.51046 0.00001 0.00000 0.00280 0.00280 -2.50766 D7 -2.00537 -0.00011 0.00000 -0.00355 -0.00355 -2.00892 D8 2.51023 -0.00001 0.00000 -0.00210 -0.00210 2.50814 D9 0.00008 0.00000 0.00000 -0.00025 -0.00025 -0.00017 D10 3.11336 0.00001 0.00000 0.00036 0.00036 3.11373 D11 -1.13313 -0.00002 0.00000 0.00020 0.00020 -1.13293 D12 0.98629 0.00000 0.00000 0.00011 0.00011 0.98640 D13 0.86930 0.00001 0.00000 0.00159 0.00159 0.87089 D14 2.90599 -0.00002 0.00000 0.00143 0.00143 2.90742 D15 -1.25778 0.00000 0.00000 0.00133 0.00133 -1.25644 D16 -1.13713 0.00003 0.00000 0.00153 0.00153 -1.13560 D17 0.89956 0.00000 0.00000 0.00137 0.00137 0.90093 D18 3.01898 0.00002 0.00000 0.00128 0.00128 3.02026 D19 0.09933 -0.00005 0.00000 -0.00018 -0.00018 0.09915 D20 -1.90767 -0.00008 0.00000 -0.00179 -0.00179 -1.90946 D21 2.69893 -0.00004 0.00000 -0.00315 -0.00315 2.69578 D22 -3.11344 -0.00001 0.00000 -0.00020 -0.00020 -3.11365 D23 1.13305 0.00002 0.00000 -0.00005 -0.00005 1.13301 D24 -0.98635 0.00000 0.00000 0.00000 0.00000 -0.98634 D25 -0.86938 -0.00001 0.00000 -0.00141 -0.00141 -0.87079 D26 -2.90607 0.00002 0.00000 -0.00125 -0.00125 -2.90732 D27 1.25772 0.00000 0.00000 -0.00120 -0.00120 1.25651 D28 1.13705 -0.00003 0.00000 -0.00136 -0.00136 1.13570 D29 -0.89963 0.00000 0.00000 -0.00120 -0.00120 -0.90084 D30 -3.01903 -0.00002 0.00000 -0.00115 -0.00115 -3.02019 D31 -0.09946 0.00005 0.00000 0.00058 0.00058 -0.09888 D32 1.90767 0.00008 0.00000 0.00177 0.00177 1.90945 D33 -2.69871 0.00004 0.00000 0.00248 0.00248 -2.69623 D34 -1.22289 -0.00005 0.00000 0.00026 0.00026 -1.22263 D35 0.95844 -0.00006 0.00000 -0.00044 -0.00045 0.95800 D36 2.95489 -0.00003 0.00000 0.00018 0.00018 2.95507 D37 -3.01206 0.00001 0.00000 -0.00050 -0.00050 -3.01255 D38 -0.83073 0.00000 0.00000 -0.00120 -0.00120 -0.83193 D39 1.16572 0.00003 0.00000 -0.00058 -0.00058 1.16514 D40 0.56724 0.00000 0.00000 0.00097 0.00097 0.56821 D41 2.74858 -0.00001 0.00000 0.00027 0.00026 2.74884 D42 -1.53816 0.00002 0.00000 0.00089 0.00089 -1.53728 D43 1.13891 -0.00002 0.00000 -0.00017 -0.00017 1.13874 D44 -1.75897 -0.00003 0.00000 -0.00109 -0.00109 -1.76007 D45 2.99626 0.00000 0.00000 0.00052 0.00052 2.99678 D46 0.09838 -0.00001 0.00000 -0.00040 -0.00040 0.09798 D47 -0.59887 0.00001 0.00000 -0.00109 -0.00109 -0.59997 D48 2.78643 0.00000 0.00000 -0.00201 -0.00201 2.78441 D49 -2.95486 0.00003 0.00000 -0.00029 -0.00029 -2.95515 D50 -0.95842 0.00006 0.00000 0.00034 0.00035 -0.95807 D51 1.22292 0.00005 0.00000 -0.00036 -0.00036 1.22255 D52 -1.16582 -0.00002 0.00000 0.00071 0.00071 -1.16511 D53 0.83062 0.00001 0.00000 0.00135 0.00135 0.83197 D54 3.01195 -0.00001 0.00000 0.00064 0.00064 3.01259 D55 1.53833 -0.00002 0.00000 -0.00156 -0.00156 1.53676 D56 -2.74842 0.00001 0.00000 -0.00093 -0.00093 -2.74934 D57 -0.56708 0.00000 0.00000 -0.00164 -0.00164 -0.56872 D58 1.75901 0.00003 0.00000 0.00081 0.00081 1.75982 D59 -1.13894 0.00002 0.00000 0.00013 0.00013 -1.13881 D60 -0.09820 0.00001 0.00000 -0.00015 -0.00015 -0.09835 D61 -2.99615 0.00000 0.00000 -0.00083 -0.00083 -2.99698 D62 -2.78653 0.00000 0.00000 0.00231 0.00231 -2.78422 D63 0.59870 -0.00001 0.00000 0.00163 0.00163 0.60033 D64 1.77946 -0.00005 0.00000 -0.00569 -0.00569 1.77377 D65 -2.48425 -0.00004 0.00000 -0.00547 -0.00547 -2.48972 D66 -0.41221 -0.00004 0.00000 -0.00536 -0.00536 -0.41757 D67 -0.00008 0.00000 0.00000 0.00035 0.00035 0.00027 D68 -2.15945 0.00001 0.00000 0.00028 0.00028 -2.15918 D69 2.08964 -0.00001 0.00000 0.00019 0.00019 2.08982 D70 -2.08981 0.00001 0.00000 0.00056 0.00056 -2.08925 D71 2.03400 0.00002 0.00000 0.00049 0.00049 2.03449 D72 -0.00009 0.00000 0.00000 0.00040 0.00040 0.00031 D73 2.15930 -0.00001 0.00000 0.00041 0.00041 2.15972 D74 -0.00007 0.00000 0.00000 0.00034 0.00034 0.00027 D75 -2.03416 -0.00002 0.00000 0.00025 0.00025 -2.03391 D76 0.44623 0.00004 0.00000 0.00527 0.00527 0.45150 D77 -1.27600 -0.00002 0.00000 0.00534 0.00534 -1.27066 D78 -1.77933 0.00005 0.00000 0.00514 0.00514 -1.77419 D79 0.41236 0.00004 0.00000 0.00479 0.00479 0.41715 D80 2.48441 0.00004 0.00000 0.00486 0.00486 2.48927 D81 -0.44630 -0.00004 0.00000 -0.00501 -0.00501 -0.45131 D82 1.27589 0.00002 0.00000 -0.00494 -0.00494 1.27095 D83 0.00009 0.00000 0.00000 -0.00025 -0.00025 -0.00016 D84 2.89928 0.00001 0.00000 0.00063 0.00063 2.89991 D85 -2.89916 -0.00001 0.00000 -0.00090 -0.00090 -2.90007 D86 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D87 -0.15904 0.00006 0.00000 0.00045 0.00045 -0.15859 D88 1.92826 -0.00007 0.00000 -0.00109 -0.00109 1.92717 D89 -2.24057 -0.00002 0.00000 -0.00057 -0.00057 -2.24114 D90 0.15908 -0.00006 0.00000 -0.00060 -0.00060 0.15849 D91 -1.92820 0.00007 0.00000 0.00090 0.00090 -1.92730 D92 2.24061 0.00002 0.00000 0.00045 0.00045 2.24106 D93 -0.47993 -0.00003 0.00000 -0.00168 -0.00168 -0.48161 D94 -1.57946 -0.00001 0.00000 0.00218 0.00217 -1.57729 D95 1.57948 0.00001 0.00000 -0.00218 -0.00218 1.57730 D96 0.47994 0.00003 0.00000 0.00167 0.00167 0.48161 D97 -2.59180 -0.00001 0.00000 -0.00198 -0.00198 -2.59378 D98 2.59185 0.00001 0.00000 0.00188 0.00188 2.59372 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009724 0.001800 NO RMS Displacement 0.001869 0.001200 NO Predicted change in Energy=-2.772098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740016 0.694953 -0.998375 2 6 0 -0.739941 -0.694236 -0.999088 3 6 0 1.176929 -1.364545 0.115981 4 6 0 1.176071 1.364732 0.117002 5 1 0 -0.460173 -1.343840 -1.811657 6 1 0 -0.460792 1.345256 -1.810594 7 1 0 1.074142 2.445005 0.023667 8 1 0 1.075419 -2.444766 0.021618 9 6 0 0.728291 0.778529 1.440468 10 1 0 1.416664 1.141260 2.216418 11 1 0 -0.255026 1.182784 1.704716 12 6 0 0.728579 -0.779662 1.439807 13 1 0 -0.254663 -1.184516 1.703446 14 1 0 1.416854 -1.142789 2.215666 15 6 0 2.118691 0.704576 -0.656419 16 1 0 2.684261 1.245461 -1.412705 17 6 0 2.119033 -0.703213 -0.656992 18 1 0 2.684875 -1.243197 -1.413724 19 8 0 -1.822895 1.147695 -0.248285 20 8 0 -1.822542 -1.148012 -0.249349 21 6 0 -2.430379 -0.000510 0.335949 22 1 0 -2.261878 -0.001010 1.421599 23 1 0 -3.507386 -0.000593 0.122219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389190 0.000000 3 C 3.026220 2.316697 0.000000 4 C 2.316044 3.025906 2.729277 0.000000 5 H 2.212786 1.077277 2.529095 3.705858 0.000000 6 H 1.077292 2.212690 3.706325 2.528898 2.689097 7 H 2.720004 3.767195 3.812054 1.089078 4.480836 8 H 3.767497 2.720612 1.089076 3.812021 2.632675 9 C 2.847959 3.205648 2.558966 1.515158 4.061185 10 H 3.896839 4.284795 3.278470 2.124940 5.091525 11 H 2.789247 3.326996 3.326178 2.145223 4.334836 12 C 3.205619 2.848167 1.515130 2.559001 3.507627 13 H 3.326832 2.789185 2.145206 3.326029 3.524708 14 H 4.284793 3.897128 2.124950 3.278724 4.447807 15 C 2.879103 3.200918 2.400996 1.386549 3.490147 16 H 3.492908 3.957103 3.379507 2.151480 4.092812 17 C 3.200871 2.879382 1.386509 2.400966 2.897578 18 H 3.957123 3.493229 2.151424 3.379483 3.171720 19 O 1.392924 2.264775 3.929756 3.028917 3.241742 20 O 2.264824 1.392856 3.029386 3.929348 2.082116 21 C 2.263055 2.262998 3.862855 3.862422 3.209122 22 H 2.942228 2.942207 3.922914 3.922591 3.937421 23 H 3.065591 3.065489 4.878853 4.878412 3.850935 6 7 8 9 10 6 H 0.000000 7 H 2.632486 0.000000 8 H 4.481207 4.889772 0.000000 9 C 3.507777 2.214516 3.538823 0.000000 10 H 4.447840 2.573952 4.218196 1.098876 0.000000 11 H 3.525073 2.487130 4.214501 1.095519 1.748745 12 C 4.061402 3.538833 2.214526 1.558191 2.183238 13 H 4.334825 4.214356 2.487145 2.211086 2.909589 14 H 5.091826 4.218362 2.574017 2.183235 2.284050 15 C 2.897641 2.140722 3.386223 2.517065 2.989436 16 H 3.171693 2.468715 4.273574 3.490623 3.845543 17 C 3.490347 3.386203 2.140712 2.920456 3.485956 18 H 4.093021 4.273569 2.468669 4.007744 4.524592 19 O 2.082105 3.185875 4.623726 3.081675 4.070570 20 O 3.241641 4.623320 3.186404 3.615770 4.670463 21 C 3.209050 4.284826 4.285302 3.435704 4.431652 22 H 3.937437 4.366490 4.366857 3.090169 3.932961 23 H 3.850819 5.194329 5.194824 4.503972 5.471358 11 12 13 14 15 11 H 0.000000 12 C 2.211075 0.000000 13 H 2.367300 1.095526 0.000000 14 H 2.909389 1.098882 1.748737 0.000000 15 C 3.382037 2.920537 3.843233 3.486288 0.000000 16 H 4.285051 4.007823 4.924679 4.524946 1.088300 17 C 3.843281 2.517095 3.381974 2.989723 1.407789 18 H 4.924741 3.490644 4.284983 3.845833 2.165155 19 O 2.504727 3.615851 3.421668 4.670476 3.987359 20 O 3.421708 3.081744 2.504592 4.070628 4.373912 21 C 2.829464 3.435782 2.829427 4.431629 4.709138 22 H 2.347121 3.090221 2.347133 3.932845 4.899530 23 H 3.805590 4.504041 3.805542 5.471313 5.723310 16 17 18 19 20 16 H 0.000000 17 C 2.165160 0.000000 18 H 2.488658 1.088303 0.000000 19 O 4.656167 4.373979 5.233986 0.000000 20 O 5.233870 3.987484 4.656355 2.295707 0.000000 21 C 5.547052 4.709232 5.547202 1.424338 1.424360 22 H 5.835346 4.899592 5.835448 2.073823 2.073812 23 H 6.499626 5.723411 6.499791 2.072039 2.072036 21 22 23 21 C 0.000000 22 H 1.098649 0.000000 23 H 1.098009 1.799911 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 -0.758450 0.694830 -0.971559 2 6 0 -0.758536 -0.694360 -0.971994 3 6 0 1.194566 -1.364650 0.078334 4 6 0 1.194012 1.364627 0.078833 5 1 0 -0.506225 -1.344155 -1.793353 6 1 0 -0.506543 1.344942 -1.792811 7 1 0 1.089118 2.444892 -0.011250 8 1 0 1.089843 -2.444879 -0.012356 9 6 0 0.790785 0.778733 1.416683 10 1 0 1.504816 1.141545 2.169050 11 1 0 -0.183082 1.183144 1.713660 12 6 0 0.790898 -0.779458 1.416326 13 1 0 -0.182995 -1.184156 1.712854 14 1 0 1.504755 -1.142504 2.168752 15 6 0 2.110113 0.704218 -0.725615 16 1 0 2.650070 1.244894 -1.500542 17 6 0 2.110297 -0.703571 -0.725916 18 1 0 2.650403 -1.243764 -1.501080 19 8 0 -1.815535 1.147833 -0.185685 20 8 0 -1.815444 -1.147874 -0.186298 21 6 0 -2.403208 -0.000192 0.418813 22 1 0 -2.198412 -0.000494 1.498206 23 1 0 -3.486773 -0.000203 0.241303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100800 1.0129488 0.9488425 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 650.5593968362 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\exo TS\ex 2_exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 -0.000352 -0.000039 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668693 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 -0.000067483 -0.000131748 -0.000040212 2 6 -0.000038729 0.000128786 -0.000029729 3 6 0.000093534 0.000007987 0.000020908 4 6 0.000113340 -0.000012855 0.000025377 5 1 0.000020268 -0.000017989 0.000028960 6 1 0.000026645 0.000017946 0.000034903 7 1 -0.000030595 -0.000006269 -0.000015792 8 1 -0.000025579 0.000005380 -0.000012910 9 6 -0.000006440 0.000003269 -0.000038951 10 1 0.000012374 0.000000581 -0.000005976 11 1 0.000001127 -0.000009355 0.000047556 12 6 -0.000005572 -0.000001805 -0.000032438 13 1 0.000003773 0.000009749 0.000045424 14 1 0.000011638 -0.000000205 -0.000006409 15 6 -0.000041443 0.000054010 0.000007567 16 1 0.000004337 0.000004659 0.000007515 17 6 -0.000025489 -0.000051270 0.000002792 18 1 0.000004799 -0.000004049 0.000008101 19 8 0.000015248 0.000070799 -0.000019266 20 8 0.000009089 -0.000069859 -0.000021915 21 6 -0.000095361 0.000001137 -0.000001631 22 1 0.000017583 -0.000000003 0.000010994 23 1 0.000002936 0.000001102 -0.000014868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131748 RMS 0.000039534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049416 RMS 0.000012907 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 --- -0.04023 0.00054 0.00105 0.00209 0.00370 Eigenvalues --- 0.00461 0.01368 0.01440 0.01478 0.01492 Eigenvalues --- 0.01813 0.01977 0.02289 0.02359 0.02509 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 --- 0.08226 0.08321 0.08874 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15475 0.16191 Eigenvalues --- 0.16905 0.18887 0.23024 0.23903 0.25514 Eigenvalues --- 0.26021 0.27564 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32065 0.33286 0.33984 0.35163 Eigenvalues --- 0.35184 0.36040 0.36144 0.38801 0.38922 Eigenvalues --- 0.40705 0.40979 0.43197 Eigenvectors required to have negative eigenvalues: R5 R2 D8 D6 D33 1 0.56928 0.56421 0.17011 -0.16798 -0.14711 D21 R1 D2 D4 D47 1 0.14508 -0.13200 0.11932 -0.11644 0.10552 RFO step: Lambda0=2.220127929D-07 Lambda=-1.01810384D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123886 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62523 R2 4.37669 0.00004 0.00000 0.00163 0.00163 4.37832 R3 2.03579 -0.00001 0.00000 -0.00010 -0.00010 2.03568 R4 2.63224 0.00002 0.00000 -0.00030 -0.00030 2.63195 R5 4.37792 0.00004 0.00000 -0.00483 -0.00483 4.37309 R6 2.03576 -0.00001 0.00000 0.00005 0.00005 2.03581 R7 2.63212 0.00002 0.00000 0.00040 0.00040 2.63251 R8 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R9 2.86318 -0.00001 0.00000 0.00009 0.00009 2.86327 R10 2.62012 -0.00004 0.00000 0.00037 0.00037 2.62049 R11 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R12 2.86323 -0.00001 0.00000 -0.00020 -0.00020 2.86303 R13 2.62020 -0.00005 0.00000 -0.00003 -0.00003 2.62017 R14 2.07657 0.00000 0.00000 0.00005 0.00005 2.07663 R15 2.07023 0.00002 0.00000 0.00007 0.00007 2.07030 R16 2.94456 -0.00001 0.00000 -0.00006 -0.00006 2.94449 R17 4.43542 0.00001 0.00000 0.00838 0.00838 4.44380 R18 2.07024 0.00002 0.00000 0.00000 -0.00001 2.07024 R19 2.07659 0.00000 0.00000 0.00000 0.00000 2.07658 R20 4.43544 0.00002 0.00000 0.00864 0.00864 4.44408 R21 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R22 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R23 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05657 R24 2.69161 0.00003 0.00000 0.00044 0.00044 2.69205 R25 2.69165 0.00004 0.00000 0.00021 0.00021 2.69186 R26 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 R27 2.07494 0.00000 0.00000 -0.00001 -0.00001 2.07493 A1 1.86439 0.00000 0.00000 -0.00066 -0.00066 1.86372 A2 2.21836 0.00001 0.00000 0.00053 0.00052 2.21888 A3 1.90218 0.00002 0.00000 0.00044 0.00044 1.90261 A4 1.54488 -0.00002 0.00000 -0.00158 -0.00158 1.54330 A5 1.86485 0.00000 0.00000 0.00055 0.00055 1.86540 A6 1.99467 -0.00002 0.00000 0.00015 0.00015 1.99482 A7 1.86412 0.00000 0.00000 0.00078 0.00078 1.86490 A8 2.21856 0.00001 0.00000 -0.00056 -0.00056 2.21800 A9 1.90231 0.00002 0.00000 -0.00026 -0.00026 1.90205 A10 1.54449 -0.00002 0.00000 0.00055 0.00055 1.54504 A11 1.86478 0.00000 0.00000 0.00091 0.00091 1.86569 A12 1.99480 -0.00002 0.00000 -0.00054 -0.00054 1.99425 A13 1.73976 -0.00001 0.00000 -0.00046 -0.00046 1.73930 A14 1.63485 0.00000 0.00000 0.00161 0.00161 1.63646 A15 1.72730 0.00000 0.00000 0.00059 0.00059 1.72789 A16 2.01641 0.00000 0.00000 -0.00012 -0.00012 2.01629 A17 2.08074 0.00000 0.00000 0.00002 0.00002 2.08076 A18 2.09907 0.00000 0.00000 -0.00067 -0.00067 2.09840 A19 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A20 1.63512 0.00000 0.00000 0.00019 0.00019 1.63530 A21 1.72755 0.00000 0.00000 -0.00071 -0.00071 1.72684 A22 2.01636 0.00000 0.00000 0.00019 0.00019 2.01654 A23 2.08069 0.00000 0.00000 0.00026 0.00026 2.08095 A24 2.09895 0.00000 0.00000 0.00001 0.00001 2.09896 A25 1.87963 -0.00001 0.00000 -0.00013 -0.00013 1.87951 A26 1.91048 0.00001 0.00000 0.00062 0.00062 1.91110 A27 1.96759 0.00000 0.00000 -0.00010 -0.00010 1.96749 A28 1.84434 0.00000 0.00000 -0.00016 -0.00016 1.84418 A29 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A30 1.94903 -0.00001 0.00000 -0.00012 -0.00012 1.94891 A31 2.15585 0.00001 0.00000 0.00023 0.00023 2.15609 A32 1.96758 0.00000 0.00000 -0.00002 -0.00002 1.96756 A33 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A34 1.87967 -0.00001 0.00000 -0.00037 -0.00037 1.87930 A35 1.94903 -0.00001 0.00000 -0.00016 -0.00017 1.94887 A36 1.90738 0.00000 0.00000 -0.00009 -0.00009 1.90730 A37 1.84431 0.00000 0.00000 0.00000 0.00000 1.84431 A38 2.15590 0.00001 0.00000 -0.00018 -0.00018 2.15572 A39 2.09937 0.00000 0.00000 -0.00007 -0.00006 2.09930 A40 2.06747 0.00000 0.00000 0.00013 0.00013 2.06760 A41 2.09046 0.00000 0.00000 0.00005 0.00005 2.09051 A42 2.06756 -0.00001 0.00000 -0.00035 -0.00035 2.06721 A43 2.09933 0.00000 0.00000 0.00015 0.00015 2.09947 A44 2.09045 0.00001 0.00000 0.00012 0.00012 2.09057 A45 1.86548 -0.00001 0.00000 -0.00006 -0.00006 1.86542 A46 1.86545 -0.00001 0.00000 0.00007 0.00007 1.86552 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91801 -0.00001 0.00000 -0.00020 -0.00020 1.91781 A49 1.91619 0.00000 0.00000 -0.00011 -0.00011 1.91608 A50 1.91797 -0.00001 0.00000 0.00002 0.00002 1.91799 A51 1.91615 0.00000 0.00000 0.00006 0.00006 1.91622 A52 1.92068 0.00002 0.00000 0.00021 0.00021 1.92089 A53 1.05714 -0.00001 0.00000 -0.00239 -0.00239 1.05475 A54 1.82358 0.00001 0.00000 -0.00030 -0.00030 1.82329 A55 1.82353 0.00001 0.00000 0.00003 0.00003 1.82356 D1 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D2 -1.76614 0.00002 0.00000 -0.00105 -0.00105 -1.76720 D3 2.00874 0.00001 0.00000 0.00141 0.00141 2.01014 D4 1.76677 -0.00002 0.00000 -0.00236 -0.00236 1.76441 D5 0.00064 0.00000 0.00000 -0.00348 -0.00348 -0.00284 D6 -2.50766 -0.00002 0.00000 -0.00102 -0.00102 -2.50868 D7 -2.00892 0.00000 0.00000 -0.00045 -0.00045 -2.00937 D8 2.50814 0.00001 0.00000 -0.00156 -0.00156 2.50657 D9 -0.00017 0.00000 0.00000 0.00090 0.00090 0.00073 D10 3.11373 0.00000 0.00000 -0.00009 -0.00009 3.11364 D11 -1.13293 0.00000 0.00000 0.00006 0.00006 -1.13286 D12 0.98640 0.00000 0.00000 0.00000 0.00000 0.98639 D13 0.87089 -0.00001 0.00000 0.00007 0.00007 0.87095 D14 2.90742 -0.00001 0.00000 0.00022 0.00022 2.90764 D15 -1.25644 0.00000 0.00000 0.00015 0.00015 -1.25629 D16 -1.13560 0.00002 0.00000 0.00036 0.00036 -1.13524 D17 0.90093 0.00002 0.00000 0.00051 0.00051 0.90144 D18 3.02026 0.00002 0.00000 0.00045 0.00044 3.02070 D19 0.09915 0.00000 0.00000 -0.00135 -0.00135 0.09781 D20 -1.90946 -0.00001 0.00000 -0.00107 -0.00107 -1.91053 D21 2.69578 0.00002 0.00000 0.00043 0.00043 2.69621 D22 -3.11365 0.00000 0.00000 -0.00033 -0.00033 -3.11398 D23 1.13301 0.00000 0.00000 -0.00049 -0.00049 1.13251 D24 -0.98634 0.00000 0.00000 -0.00027 -0.00027 -0.98661 D25 -0.87079 0.00001 0.00000 -0.00057 -0.00057 -0.87136 D26 -2.90732 0.00000 0.00000 -0.00073 -0.00073 -2.90805 D27 1.25651 0.00000 0.00000 -0.00050 -0.00050 1.25601 D28 1.13570 -0.00002 0.00000 -0.00086 -0.00086 1.13483 D29 -0.90084 -0.00002 0.00000 -0.00102 -0.00102 -0.90186 D30 -3.02019 -0.00002 0.00000 -0.00080 -0.00080 -3.02098 D31 -0.09888 0.00000 0.00000 -0.00009 -0.00009 -0.09897 D32 1.90945 0.00001 0.00000 0.00117 0.00117 1.91062 D33 -2.69623 -0.00002 0.00000 0.00205 0.00205 -2.69418 D34 -1.22263 0.00000 0.00000 0.00073 0.00073 -1.22190 D35 0.95800 0.00000 0.00000 0.00098 0.00098 0.95898 D36 2.95507 0.00000 0.00000 0.00110 0.00110 2.95617 D37 -3.01255 0.00001 0.00000 0.00045 0.00045 -3.01210 D38 -0.83193 0.00001 0.00000 0.00070 0.00070 -0.83123 D39 1.16514 0.00001 0.00000 0.00083 0.00083 1.16597 D40 0.56821 0.00000 0.00000 0.00227 0.00227 0.57049 D41 2.74884 0.00000 0.00000 0.00252 0.00252 2.75136 D42 -1.53728 0.00000 0.00000 0.00265 0.00265 -1.53463 D43 1.13874 0.00000 0.00000 0.00018 0.00018 1.13892 D44 -1.76007 0.00000 0.00000 0.00057 0.00057 -1.75950 D45 2.99678 -0.00001 0.00000 0.00001 0.00001 2.99679 D46 0.09798 -0.00001 0.00000 0.00040 0.00040 0.09837 D47 -0.59997 0.00000 0.00000 -0.00192 -0.00192 -0.60189 D48 2.78441 0.00000 0.00000 -0.00153 -0.00153 2.78288 D49 -2.95515 0.00000 0.00000 -0.00052 -0.00052 -2.95567 D50 -0.95807 0.00000 0.00000 -0.00045 -0.00045 -0.95852 D51 1.22255 0.00000 0.00000 -0.00021 -0.00021 1.22234 D52 -1.16511 -0.00001 0.00000 -0.00096 -0.00096 -1.16607 D53 0.83197 -0.00001 0.00000 -0.00089 -0.00089 0.83108 D54 3.01259 -0.00001 0.00000 -0.00065 -0.00065 3.01195 D55 1.53676 0.00000 0.00000 0.00020 0.00020 1.53696 D56 -2.74934 0.00000 0.00000 0.00026 0.00026 -2.74908 D57 -0.56872 0.00000 0.00000 0.00051 0.00051 -0.56821 D58 1.75982 0.00000 0.00000 0.00064 0.00064 1.76047 D59 -1.13881 0.00000 0.00000 0.00014 0.00014 -1.13867 D60 -0.09835 0.00001 0.00000 0.00160 0.00160 -0.09674 D61 -2.99698 0.00001 0.00000 0.00110 0.00110 -2.99588 D62 -2.78422 0.00000 0.00000 0.00043 0.00043 -2.78379 D63 0.60033 0.00000 0.00000 -0.00008 -0.00008 0.60026 D64 1.77377 -0.00001 0.00000 -0.00217 -0.00217 1.77160 D65 -2.48972 -0.00001 0.00000 -0.00210 -0.00210 -2.49182 D66 -0.41757 -0.00001 0.00000 -0.00242 -0.00242 -0.41999 D67 0.00027 0.00000 0.00000 -0.00150 -0.00150 -0.00123 D68 -2.15918 -0.00001 0.00000 -0.00219 -0.00219 -2.16136 D69 2.08982 -0.00001 0.00000 -0.00204 -0.00204 2.08779 D70 -2.08925 0.00001 0.00000 -0.00118 -0.00118 -2.09043 D71 2.03449 0.00000 0.00000 -0.00188 -0.00188 2.03262 D72 0.00031 0.00000 0.00000 -0.00173 -0.00173 -0.00142 D73 2.15972 0.00001 0.00000 -0.00084 -0.00084 2.15888 D74 0.00027 0.00000 0.00000 -0.00153 -0.00153 -0.00126 D75 -2.03391 0.00000 0.00000 -0.00138 -0.00138 -2.03530 D76 0.45150 0.00001 0.00000 0.00309 0.00309 0.45459 D77 -1.27066 0.00001 0.00000 0.00331 0.00331 -1.26735 D78 -1.77419 0.00001 0.00000 0.00442 0.00442 -1.76977 D79 0.41715 0.00001 0.00000 0.00474 0.00474 0.42189 D80 2.48927 0.00001 0.00000 0.00455 0.00455 2.49382 D81 -0.45131 -0.00001 0.00000 -0.00412 -0.00412 -0.45543 D82 1.27095 -0.00001 0.00000 -0.00489 -0.00489 1.26605 D83 -0.00016 0.00000 0.00000 0.00087 0.00087 0.00071 D84 2.89991 0.00000 0.00000 0.00049 0.00049 2.90040 D85 -2.90007 0.00000 0.00000 0.00038 0.00038 -2.89969 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D87 -0.15859 0.00000 0.00000 0.00129 0.00129 -0.15730 D88 1.92717 -0.00002 0.00000 0.00120 0.00120 1.92838 D89 -2.24114 0.00001 0.00000 0.00127 0.00127 -2.23987 D90 0.15849 0.00000 0.00000 -0.00074 -0.00074 0.15774 D91 -1.92730 0.00002 0.00000 -0.00052 -0.00052 -1.92782 D92 2.24106 0.00000 0.00000 -0.00083 -0.00083 2.24022 D93 -0.48161 0.00001 0.00000 -0.00125 -0.00125 -0.48286 D94 -1.57729 0.00001 0.00000 0.00129 0.00129 -1.57600 D95 1.57730 -0.00001 0.00000 -0.00136 -0.00136 1.57594 D96 0.48161 -0.00001 0.00000 0.00118 0.00118 0.48279 D97 -2.59378 0.00000 0.00000 -0.00113 -0.00113 -2.59491 D98 2.59372 0.00000 0.00000 0.00141 0.00141 2.59513 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006414 0.001800 NO RMS Displacement 0.001239 0.001200 NO Predicted change in Energy=-3.980396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740264 0.694663 -0.998008 2 6 0 -0.739246 -0.694550 -0.998192 3 6 0 1.175580 -1.364115 0.115528 4 6 0 1.176602 1.364943 0.117520 5 1 0 -0.459867 -1.343809 -1.811209 6 1 0 -0.459737 1.345265 -1.809466 7 1 0 1.074132 2.445117 0.023791 8 1 0 1.073466 -2.444282 0.021217 9 6 0 0.729358 0.778804 1.441074 10 1 0 1.418309 1.141367 2.216627 11 1 0 -0.253775 1.182901 1.706397 12 6 0 0.729688 -0.779354 1.440290 13 1 0 -0.252924 -1.184086 1.706443 14 1 0 1.419871 -1.142432 2.214473 15 6 0 2.118466 0.704491 -0.656538 16 1 0 2.684086 1.245384 -1.412792 17 6 0 2.118384 -0.703267 -0.657355 18 1 0 2.683918 -1.243395 -1.414197 19 8 0 -1.823455 1.147482 -0.248709 20 8 0 -1.822762 -1.148504 -0.249492 21 6 0 -2.431929 -0.000954 0.334602 22 1 0 -2.265260 -0.001176 1.420540 23 1 0 -3.508523 -0.001132 0.118825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389214 0.000000 3 C 3.024730 2.314141 0.000000 4 C 2.316906 3.026021 2.729060 0.000000 5 H 2.212530 1.077306 2.527334 3.706126 0.000000 6 H 1.077237 2.212947 3.704133 2.528095 2.689075 7 H 2.720330 3.767002 3.811687 1.089064 4.480663 8 H 3.765822 2.717845 1.089074 3.811838 2.630577 9 C 2.848858 3.205868 2.558962 1.515052 4.061661 10 H 3.897802 4.284939 3.278868 2.124772 5.091867 11 H 2.790852 3.327958 3.325840 2.145611 4.335930 12 C 3.206054 2.848009 1.515176 2.558801 3.507976 13 H 3.328852 2.791273 2.145703 3.326525 3.527352 14 H 4.284990 3.896614 2.124710 3.277701 4.447481 15 C 2.879068 3.200088 2.400886 1.386532 3.489498 16 H 3.493066 3.956570 3.379473 2.151432 4.092322 17 C 3.200331 2.877898 1.386704 2.401016 2.896385 18 H 3.956552 3.491754 2.151677 3.379584 3.170344 19 O 1.392767 2.265021 3.928741 3.030141 3.241499 20 O 2.264806 1.393066 3.028165 3.930433 2.081967 21 C 2.263065 2.263314 3.862684 3.864492 3.208862 22 H 2.942649 2.942746 3.924289 3.925628 3.937806 23 H 3.065079 3.065526 4.878376 4.880221 3.849951 6 7 8 9 10 6 H 0.000000 7 H 2.631209 0.000000 8 H 4.479149 4.889400 0.000000 9 C 3.507254 2.214534 3.538741 0.000000 10 H 4.447252 2.574248 4.218486 1.098903 0.000000 11 H 3.525631 2.487507 4.214007 1.095555 1.748693 12 C 4.060745 3.538690 2.214483 1.558158 2.183133 13 H 4.336127 4.214677 2.487447 2.210935 2.908787 14 H 5.090544 4.217716 2.573943 2.183140 2.283800 15 C 2.896025 2.140855 3.386170 2.516967 2.989341 16 H 3.170323 2.468823 4.273654 3.490446 3.845217 17 C 3.488631 3.386258 2.140898 2.920502 3.486051 18 H 4.091450 4.273681 2.469027 4.007763 4.524570 19 O 2.082020 3.186554 4.622314 3.083529 4.072709 20 O 3.241950 4.623937 3.184409 3.617437 4.672237 21 C 3.209186 4.286296 4.284374 3.438901 4.435229 22 H 3.937735 4.368844 4.367375 3.094596 3.938000 23 H 3.850479 5.195565 5.193566 4.507358 5.475377 11 12 13 14 15 11 H 0.000000 12 C 2.210986 0.000000 13 H 2.366987 1.095523 0.000000 14 H 2.909709 1.098880 1.748735 0.000000 15 C 3.382287 2.920135 3.843682 3.484518 0.000000 16 H 4.285356 4.007407 4.925239 4.522937 1.088307 17 C 3.843448 2.516819 3.382577 2.988006 1.407758 18 H 4.924942 3.490335 4.285667 3.843859 2.165189 19 O 2.507507 3.617175 3.424237 4.672274 3.987645 20 O 3.423839 3.083283 2.508254 4.072571 4.374078 21 C 2.833318 3.438645 2.833692 4.435454 4.710213 22 H 2.351558 3.094458 2.351704 3.938653 4.901966 23 H 3.809948 4.507142 3.810359 5.475708 5.723818 16 17 18 19 20 16 H 0.000000 17 C 2.165167 0.000000 18 H 2.488780 1.088291 0.000000 19 O 4.656459 4.373827 5.233648 0.000000 20 O 5.234085 3.987131 4.655717 2.295987 0.000000 21 C 5.548005 4.709837 5.547418 1.424569 1.424473 22 H 5.837612 4.901726 5.837226 2.073885 2.073928 23 H 6.499851 5.723419 6.499207 2.072160 2.072175 21 22 23 21 C 0.000000 22 H 1.098654 0.000000 23 H 1.098004 1.800046 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 -0.758730 0.693644 -0.971739 2 6 0 -0.758331 -0.695569 -0.969944 3 6 0 1.192872 -1.364472 0.079163 4 6 0 1.195162 1.364586 0.077164 5 1 0 -0.506972 -1.346129 -1.791026 6 1 0 -0.505599 1.342944 -1.793186 7 1 0 1.090047 2.444674 -0.014601 8 1 0 1.087142 -2.444723 -0.010065 9 6 0 0.792807 0.780563 1.415973 10 1 0 1.507825 1.143901 2.167187 11 1 0 -0.180584 1.185521 1.713900 12 6 0 0.792424 -0.777595 1.417436 13 1 0 -0.180773 -1.181463 1.717348 14 1 0 1.508308 -1.139899 2.168292 15 6 0 2.109940 0.702563 -0.727434 16 1 0 2.649824 1.242095 -1.503220 17 6 0 2.109211 -0.705194 -0.726208 18 1 0 2.648513 -1.246684 -1.501010 19 8 0 -1.815686 1.148067 -0.186791 20 8 0 -1.816030 -1.147919 -0.184270 21 6 0 -2.404531 0.000766 0.418484 22 1 0 -2.201128 0.002020 1.498145 23 1 0 -3.487824 0.000805 0.239345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100613 1.0126783 0.9486117 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 650.5207554822 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\exo TS\ex 2_exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000637 -0.000193 0.000149 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668869 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064606 0.000030783 0.000033963 2 6 -0.000063332 -0.000021160 -0.000009256 3 6 0.000034498 0.000019920 0.000011566 4 6 -0.000052713 0.000002925 -0.000011453 5 1 0.000013767 -0.000002904 0.000013037 6 1 -0.000017307 0.000002840 -0.000014067 7 1 0.000013730 0.000002389 0.000002729 8 1 -0.000010389 0.000002068 -0.000011901 9 6 0.000007273 0.000002398 0.000025429 10 1 -0.000004093 -0.000002466 -0.000000204 11 1 -0.000003305 0.000004588 -0.000013644 12 6 0.000005180 -0.000008760 -0.000002706 13 1 -0.000016069 -0.000006443 -0.000005416 14 1 -0.000002323 0.000000732 0.000002557 15 6 0.000036647 -0.000015476 -0.000012354 16 1 0.000001405 -0.000002007 0.000000768 17 6 -0.000035040 0.000004494 0.000004675 18 1 -0.000001602 -0.000000449 -0.000002569 19 8 -0.000026032 -0.000050835 0.000010925 20 8 0.000000800 0.000046504 0.000020787 21 6 0.000041438 -0.000004402 -0.000037843 22 1 0.000011827 -0.000000033 -0.000001271 23 1 0.000001033 -0.000004708 -0.000003752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064606 RMS 0.000021035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045234 RMS 0.000007215 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 --- -0.03916 0.00066 0.00121 0.00212 0.00369 Eigenvalues --- 0.00509 0.01368 0.01410 0.01473 0.01492 Eigenvalues --- 0.01796 0.01979 0.02292 0.02353 0.02512 Eigenvalues --- 0.02900 0.03108 0.03312 0.03322 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08226 0.08330 0.08875 0.09338 0.11185 Eigenvalues --- 0.11771 0.12151 0.12714 0.15476 0.16201 Eigenvalues --- 0.16906 0.18888 0.23006 0.23905 0.25517 Eigenvalues --- 0.26020 0.27563 0.28224 0.29804 0.30385 Eigenvalues --- 0.30981 0.32067 0.33287 0.33983 0.35163 Eigenvalues --- 0.35184 0.36040 0.36144 0.38802 0.38922 Eigenvalues --- 0.40710 0.40978 0.43198 Eigenvectors required to have negative eigenvalues: R5 R2 D8 D6 D33 1 0.56966 0.56036 0.17328 -0.16990 -0.14984 D21 R1 D2 D4 D47 1 0.14655 -0.13138 0.11798 -0.11380 0.10711 RFO step: Lambda0=7.643841279D-09 Lambda=-3.98011646D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072863 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 0.00000 0.00000 0.00000 0.00000 2.62523 R2 4.37832 -0.00001 0.00000 -0.00516 -0.00516 4.37315 R3 2.03568 0.00001 0.00000 0.00013 0.00013 2.03581 R4 2.63195 -0.00001 0.00000 0.00055 0.00055 2.63250 R5 4.37309 -0.00001 0.00000 0.00524 0.00524 4.37833 R6 2.03581 0.00000 0.00000 -0.00014 -0.00014 2.03568 R7 2.63251 -0.00002 0.00000 -0.00061 -0.00061 2.63191 R8 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R9 2.86327 -0.00001 0.00000 -0.00024 -0.00024 2.86303 R10 2.62049 -0.00002 0.00000 -0.00035 -0.00035 2.62014 R11 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R12 2.86303 0.00001 0.00000 0.00024 0.00024 2.86327 R13 2.62017 0.00003 0.00000 0.00032 0.00032 2.62049 R14 2.07663 0.00000 0.00000 -0.00005 -0.00005 2.07658 R15 2.07030 0.00000 0.00000 -0.00005 -0.00005 2.07025 R16 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R17 4.44380 0.00000 0.00000 0.00128 0.00128 4.44508 R18 2.07024 0.00000 0.00000 0.00008 0.00008 2.07032 R19 2.07658 0.00000 0.00000 0.00004 0.00004 2.07663 R20 4.44408 -0.00001 0.00000 0.00117 0.00117 4.44524 R21 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R22 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R23 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R24 2.69205 -0.00004 0.00000 -0.00028 -0.00028 2.69176 R25 2.69186 -0.00005 0.00000 0.00008 0.00008 2.69194 R26 2.07616 0.00000 0.00000 -0.00001 -0.00001 2.07614 R27 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 A1 1.86372 0.00000 0.00000 0.00118 0.00118 1.86490 A2 2.21888 0.00000 0.00000 -0.00082 -0.00082 2.21806 A3 1.90261 -0.00002 0.00000 -0.00060 -0.00060 1.90201 A4 1.54330 0.00000 0.00000 0.00168 0.00168 1.54498 A5 1.86540 0.00001 0.00000 0.00032 0.00032 1.86572 A6 1.99482 0.00001 0.00000 -0.00057 -0.00057 1.99425 A7 1.86490 -0.00001 0.00000 -0.00119 -0.00119 1.86371 A8 2.21800 0.00000 0.00000 0.00096 0.00096 2.21896 A9 1.90205 0.00000 0.00000 0.00057 0.00057 1.90262 A10 1.54504 -0.00001 0.00000 -0.00185 -0.00185 1.54319 A11 1.86569 0.00000 0.00000 -0.00031 -0.00031 1.86538 A12 1.99425 0.00000 0.00000 0.00058 0.00058 1.99483 A13 1.73930 -0.00001 0.00000 -0.00017 -0.00017 1.73913 A14 1.63646 0.00000 0.00000 -0.00109 -0.00109 1.63537 A15 1.72789 0.00000 0.00000 -0.00109 -0.00109 1.72680 A16 2.01629 0.00000 0.00000 0.00028 0.00028 2.01657 A17 2.08076 0.00000 0.00000 0.00019 0.00019 2.08095 A18 2.09840 0.00001 0.00000 0.00058 0.00058 2.09899 A19 1.73925 0.00000 0.00000 0.00003 0.00003 1.73927 A20 1.63530 0.00000 0.00000 0.00113 0.00113 1.63643 A21 1.72684 0.00000 0.00000 0.00101 0.00101 1.72785 A22 2.01654 0.00000 0.00000 -0.00023 -0.00023 2.01631 A23 2.08095 0.00000 0.00000 -0.00022 -0.00022 2.08073 A24 2.09896 0.00000 0.00000 -0.00050 -0.00051 2.09846 A25 1.87951 0.00000 0.00000 -0.00018 -0.00018 1.87933 A26 1.91110 -0.00001 0.00000 0.00000 0.00000 1.91111 A27 1.96749 0.00000 0.00000 0.00005 0.00005 1.96754 A28 1.84418 0.00000 0.00000 0.00012 0.00012 1.84431 A29 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A30 1.94891 0.00000 0.00000 -0.00003 -0.00003 1.94888 A31 2.15609 -0.00001 0.00000 -0.00018 -0.00018 2.15591 A32 1.96756 0.00000 0.00000 -0.00008 -0.00008 1.96749 A33 1.91111 0.00000 0.00000 0.00004 0.00004 1.91115 A34 1.87930 0.00000 0.00000 0.00019 0.00019 1.87949 A35 1.94887 0.00000 0.00000 0.00004 0.00004 1.94890 A36 1.90730 0.00000 0.00000 -0.00005 -0.00005 1.90725 A37 1.84431 0.00000 0.00000 -0.00013 -0.00013 1.84418 A38 2.15572 -0.00001 0.00000 0.00035 0.00035 2.15607 A39 2.09930 0.00001 0.00000 0.00017 0.00017 2.09947 A40 2.06760 -0.00001 0.00000 -0.00040 -0.00040 2.06720 A41 2.09051 0.00000 0.00000 0.00006 0.00006 2.09057 A42 2.06721 0.00001 0.00000 0.00039 0.00039 2.06760 A43 2.09947 0.00000 0.00000 -0.00017 -0.00017 2.09930 A44 2.09057 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A45 1.86542 0.00001 0.00000 0.00015 0.00015 1.86556 A46 1.86552 0.00000 0.00000 -0.00007 -0.00007 1.86545 A47 1.87432 0.00001 0.00000 0.00004 0.00004 1.87436 A48 1.91781 0.00000 0.00000 0.00017 0.00017 1.91798 A49 1.91608 0.00000 0.00000 0.00014 0.00014 1.91622 A50 1.91799 0.00000 0.00000 -0.00020 -0.00020 1.91779 A51 1.91622 0.00000 0.00000 -0.00014 -0.00014 1.91608 A52 1.92089 0.00000 0.00000 -0.00001 -0.00001 1.92088 A53 1.05475 0.00001 0.00000 -0.00031 -0.00031 1.05444 A54 1.82329 0.00000 0.00000 -0.00004 -0.00004 1.82325 A55 1.82356 0.00000 0.00000 -0.00048 -0.00048 1.82308 D1 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D2 -1.76720 0.00001 0.00000 0.00292 0.00292 -1.76428 D3 2.01014 0.00000 0.00000 -0.00080 -0.00080 2.00935 D4 1.76441 0.00001 0.00000 0.00275 0.00275 1.76715 D5 -0.00284 0.00002 0.00000 0.00576 0.00576 0.00293 D6 -2.50868 0.00001 0.00000 0.00205 0.00204 -2.50664 D7 -2.00937 -0.00001 0.00000 -0.00079 -0.00079 -2.01016 D8 2.50657 0.00000 0.00000 0.00223 0.00223 2.50880 D9 0.00073 -0.00001 0.00000 -0.00149 -0.00149 -0.00076 D10 3.11364 0.00000 0.00000 0.00031 0.00031 3.11395 D11 -1.13286 0.00000 0.00000 0.00032 0.00032 -1.13254 D12 0.98639 0.00000 0.00000 0.00023 0.00023 0.98663 D13 0.87095 0.00000 0.00000 0.00033 0.00033 0.87128 D14 2.90764 0.00000 0.00000 0.00035 0.00034 2.90798 D15 -1.25629 0.00000 0.00000 0.00025 0.00025 -1.25604 D16 -1.13524 -0.00001 0.00000 0.00035 0.00035 -1.13489 D17 0.90144 -0.00001 0.00000 0.00036 0.00036 0.90181 D18 3.02070 -0.00001 0.00000 0.00027 0.00027 3.02097 D19 0.09781 0.00001 0.00000 0.00092 0.00092 0.09872 D20 -1.91053 0.00000 0.00000 -0.00033 -0.00033 -1.91086 D21 2.69621 -0.00001 0.00000 -0.00222 -0.00222 2.69399 D22 -3.11398 0.00000 0.00000 0.00036 0.00036 -3.11362 D23 1.13251 0.00001 0.00000 0.00034 0.00034 1.13286 D24 -0.98661 0.00000 0.00000 0.00018 0.00018 -0.98643 D25 -0.87136 0.00000 0.00000 0.00046 0.00046 -0.87090 D26 -2.90805 0.00001 0.00000 0.00044 0.00044 -2.90761 D27 1.25601 0.00000 0.00000 0.00028 0.00028 1.25629 D28 1.13483 0.00000 0.00000 0.00044 0.00044 1.13527 D29 -0.90186 0.00001 0.00000 0.00042 0.00042 -0.90144 D30 -3.02098 0.00000 0.00000 0.00026 0.00026 -3.02073 D31 -0.09897 0.00001 0.00000 0.00146 0.00146 -0.09750 D32 1.91062 0.00000 0.00000 0.00020 0.00019 1.91081 D33 -2.69418 0.00000 0.00000 -0.00188 -0.00188 -2.69606 D34 -1.22190 0.00000 0.00000 -0.00036 -0.00036 -1.22225 D35 0.95898 0.00000 0.00000 -0.00034 -0.00034 0.95864 D36 2.95617 0.00000 0.00000 -0.00038 -0.00038 2.95579 D37 -3.01210 0.00001 0.00000 0.00034 0.00034 -3.01176 D38 -0.83123 0.00000 0.00000 0.00036 0.00036 -0.83087 D39 1.16597 0.00000 0.00000 0.00032 0.00032 1.16628 D40 0.57049 0.00000 0.00000 -0.00219 -0.00219 0.56829 D41 2.75136 0.00000 0.00000 -0.00218 -0.00218 2.74919 D42 -1.53463 0.00000 0.00000 -0.00222 -0.00222 -1.53684 D43 1.13892 0.00001 0.00000 -0.00016 -0.00016 1.13875 D44 -1.75950 0.00000 0.00000 -0.00088 -0.00088 -1.76038 D45 2.99679 0.00000 0.00000 -0.00099 -0.00099 2.99580 D46 0.09837 -0.00001 0.00000 -0.00171 -0.00171 0.09666 D47 -0.60189 0.00001 0.00000 0.00166 0.00166 -0.60023 D48 2.78288 0.00000 0.00000 0.00094 0.00094 2.78382 D49 -2.95567 0.00000 0.00000 -0.00041 -0.00041 -2.95608 D50 -0.95852 0.00000 0.00000 -0.00036 -0.00036 -0.95888 D51 1.22234 0.00000 0.00000 -0.00035 -0.00035 1.22199 D52 -1.16607 0.00000 0.00000 0.00015 0.00015 -1.16591 D53 0.83108 0.00001 0.00000 0.00020 0.00020 0.83128 D54 3.01195 0.00000 0.00000 0.00021 0.00021 3.01215 D55 1.53696 0.00000 0.00000 -0.00219 -0.00219 1.53478 D56 -2.74908 0.00000 0.00000 -0.00214 -0.00214 -2.75121 D57 -0.56821 0.00000 0.00000 -0.00213 -0.00213 -0.57034 D58 1.76047 0.00000 0.00000 -0.00099 -0.00099 1.75948 D59 -1.13867 0.00000 0.00000 -0.00024 -0.00024 -1.13891 D60 -0.09674 0.00000 0.00000 -0.00158 -0.00158 -0.09832 D61 -2.99588 0.00000 0.00000 -0.00083 -0.00083 -2.99671 D62 -2.78379 0.00000 0.00000 0.00085 0.00085 -2.78294 D63 0.60026 0.00000 0.00000 0.00160 0.00160 0.60185 D64 1.77160 0.00000 0.00000 -0.00192 -0.00192 1.76968 D65 -2.49182 0.00000 0.00000 -0.00206 -0.00206 -2.49389 D66 -0.41999 0.00000 0.00000 -0.00197 -0.00197 -0.42196 D67 -0.00123 0.00000 0.00000 0.00230 0.00230 0.00107 D68 -2.16136 0.00001 0.00000 0.00228 0.00228 -2.15908 D69 2.08779 0.00000 0.00000 0.00245 0.00245 2.09024 D70 -2.09043 0.00000 0.00000 0.00247 0.00247 -2.08796 D71 2.03262 0.00000 0.00000 0.00245 0.00245 2.03507 D72 -0.00142 0.00000 0.00000 0.00262 0.00262 0.00120 D73 2.15888 -0.00001 0.00000 0.00232 0.00232 2.16119 D74 -0.00126 0.00000 0.00000 0.00230 0.00230 0.00104 D75 -2.03530 0.00000 0.00000 0.00247 0.00247 -2.03283 D76 0.45459 0.00000 0.00000 0.00096 0.00096 0.45555 D77 -1.26735 0.00000 0.00000 0.00155 0.00155 -1.26580 D78 -1.76977 0.00000 0.00000 -0.00153 -0.00153 -1.77130 D79 0.42189 0.00000 0.00000 -0.00157 -0.00157 0.42032 D80 2.49382 0.00000 0.00000 -0.00169 -0.00169 2.49213 D81 -0.45543 0.00000 0.00000 0.00061 0.00061 -0.45481 D82 1.26605 0.00000 0.00000 0.00077 0.00077 1.26683 D83 0.00071 -0.00001 0.00000 -0.00147 -0.00147 -0.00076 D84 2.90040 0.00000 0.00000 -0.00077 -0.00077 2.89963 D85 -2.89969 0.00000 0.00000 -0.00074 -0.00074 -2.90042 D86 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D87 -0.15730 0.00000 0.00000 -0.00002 -0.00002 -0.15732 D88 1.92838 0.00000 0.00000 -0.00014 -0.00014 1.92823 D89 -2.23987 0.00000 0.00000 0.00004 0.00004 -2.23982 D90 0.15774 0.00000 0.00000 -0.00089 -0.00089 0.15685 D91 -1.92782 -0.00001 0.00000 -0.00100 -0.00100 -1.92882 D92 2.24022 0.00000 0.00000 -0.00078 -0.00078 2.23945 D93 -0.48286 0.00000 0.00000 -0.00016 -0.00016 -0.48301 D94 -1.57600 -0.00001 0.00000 0.00024 0.00024 -1.57576 D95 1.57594 0.00000 0.00000 -0.00013 -0.00013 1.57581 D96 0.48279 0.00000 0.00000 0.00027 0.00027 0.48307 D97 -2.59491 0.00000 0.00000 -0.00043 -0.00043 -2.59534 D98 2.59513 -0.00001 0.00000 -0.00003 -0.00003 2.59510 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002931 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-1.951858D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739494 0.695158 -0.997484 2 6 0 -0.740027 -0.694053 -0.998536 3 6 0 1.177131 -1.364618 0.116334 4 6 0 1.175166 1.364419 0.116772 5 1 0 -0.459213 -1.343896 -1.810497 6 1 0 -0.460349 1.345290 -1.809885 7 1 0 1.072659 2.444630 0.023376 8 1 0 1.074953 -2.444730 0.021580 9 6 0 0.729482 0.778345 1.441026 10 1 0 1.419476 1.141036 2.215556 11 1 0 -0.253314 1.182444 1.707489 12 6 0 0.729809 -0.779828 1.440457 13 1 0 -0.253114 -1.184572 1.705611 14 1 0 1.419047 -1.142760 2.215582 15 6 0 2.118133 0.704590 -0.656778 16 1 0 2.683414 1.245591 -1.413185 17 6 0 2.118676 -0.703166 -0.657235 18 1 0 2.684377 -1.243189 -1.414051 19 8 0 -1.823154 1.148019 -0.248349 20 8 0 -1.822996 -1.147913 -0.249584 21 6 0 -2.432090 -0.000244 0.334453 22 1 0 -2.265842 -0.000920 1.420450 23 1 0 -3.508612 -0.000277 0.118266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389212 0.000000 3 C 3.026007 2.316913 0.000000 4 C 2.314174 3.024762 2.729038 0.000000 5 H 2.212982 1.077234 2.527989 3.704124 0.000000 6 H 1.077306 2.212561 3.706112 2.527308 2.689186 7 H 2.717849 3.765829 3.811814 1.089075 4.479135 8 H 3.766910 2.720231 1.089064 3.811656 2.630971 9 C 2.848006 3.206068 2.558806 1.515178 4.060702 10 H 3.896611 4.285019 3.277769 2.124731 5.090527 11 H 2.791182 3.328769 3.326481 2.145705 4.336014 12 C 3.205931 2.848940 1.515050 2.558961 3.507228 13 H 3.328164 2.791075 2.145651 3.325921 3.525744 14 H 4.284978 3.897883 2.124756 3.278784 4.447205 15 C 2.877881 3.200325 2.401002 1.386702 3.488563 16 H 3.491716 3.956526 3.379572 2.151674 4.091382 17 C 3.200033 2.879019 1.386519 2.400876 2.895870 18 H 3.956465 3.492957 2.151422 3.379462 3.170090 19 O 1.393057 2.264769 3.930402 3.028212 3.241957 20 O 2.265004 1.392745 3.030119 3.928741 2.082009 21 C 2.263299 2.263031 3.864656 3.862898 3.209120 22 H 2.942901 2.942794 3.926124 3.924827 3.937830 23 H 3.065379 3.064904 4.880330 4.878543 3.850230 6 7 8 9 10 6 H 0.000000 7 H 2.630496 0.000000 8 H 4.480588 4.889361 0.000000 9 C 3.507926 2.214499 3.538699 0.000000 10 H 4.447430 2.573964 4.217814 1.098878 0.000000 11 H 3.527223 2.487479 4.214615 1.095531 1.748734 12 C 4.061690 3.538755 2.214551 1.558173 2.183148 13 H 4.336111 4.214107 2.487513 2.211006 2.909649 14 H 5.091847 4.218426 2.574330 2.183136 2.283796 15 C 2.896329 2.140879 3.386239 2.516857 2.988128 16 H 3.170262 2.468994 4.273660 3.490370 3.843987 17 C 3.489433 3.386148 2.140840 2.920177 3.484665 18 H 4.092214 4.273622 2.468802 4.007453 4.523114 19 O 2.081957 3.184458 4.623823 3.083278 4.072533 20 O 3.241512 4.622304 3.186436 3.617151 4.672240 21 C 3.208801 4.284558 4.286345 3.438930 4.435721 22 H 3.937911 4.367851 4.369205 3.095100 3.939267 23 H 3.849705 5.193710 5.195553 4.507482 5.476064 11 12 13 14 15 11 H 0.000000 12 C 2.210961 0.000000 13 H 2.367018 1.095566 0.000000 14 H 2.908870 1.098903 1.748698 0.000000 15 C 3.382583 2.920502 3.843518 3.485954 0.000000 16 H 4.285670 4.007763 4.925016 4.524466 1.088290 17 C 3.843668 2.516970 3.382334 2.989281 1.407756 18 H 4.925215 3.490452 4.285392 3.845177 2.165165 19 O 2.508165 3.617497 3.424029 4.672312 3.987128 20 O 3.424121 3.083593 2.507721 4.072827 4.373794 21 C 2.833909 3.439273 2.833838 4.435679 4.709974 22 H 2.352235 3.095323 2.352322 3.938837 4.902230 23 H 3.810699 4.507783 3.810575 5.475932 5.723443 16 17 18 19 20 16 H 0.000000 17 C 2.165189 0.000000 18 H 2.488781 1.088308 0.000000 19 O 4.655698 4.374026 5.233983 0.000000 20 O 5.233599 3.987576 4.656337 2.295933 0.000000 21 C 5.547497 4.710309 5.548010 1.424419 1.424514 22 H 5.837672 4.902440 5.838005 2.073867 2.073818 23 H 6.499132 5.723795 6.499688 2.072139 2.072120 21 22 23 21 C 0.000000 22 H 1.098648 0.000000 23 H 1.098016 1.800045 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 -0.758342 0.695555 -0.969890 2 6 0 -0.758762 -0.693656 -0.971662 3 6 0 1.195180 -1.364570 0.077181 4 6 0 1.192940 1.364467 0.079137 5 1 0 -0.505581 -1.343035 -1.793026 6 1 0 -0.506983 1.346150 -1.790946 7 1 0 1.087208 2.444714 -0.010154 8 1 0 1.089962 -2.444645 -0.014627 9 6 0 0.792493 0.777638 1.417434 10 1 0 1.508321 1.140007 2.168307 11 1 0 -0.180743 1.181474 1.717294 12 6 0 0.792967 -0.780534 1.416026 13 1 0 -0.180355 -1.185542 1.714152 14 1 0 1.508138 -1.143789 2.167133 15 6 0 2.109196 0.705163 -0.726304 16 1 0 2.648437 1.246635 -1.501161 17 6 0 2.109874 -0.702592 -0.727527 18 1 0 2.649637 -1.242145 -1.503383 19 8 0 -1.816017 1.147885 -0.184189 20 8 0 -1.815656 -1.148046 -0.186650 21 6 0 -2.404711 -0.000761 0.418322 22 1 0 -2.201723 -0.001990 1.498054 23 1 0 -3.487947 -0.000815 0.238774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100844 1.0126512 0.9485904 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 650.5198746377 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\exo TS\ex 2_exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001012 -0.000009 -0.000238 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668850 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 -0.000066404 0.000010840 -0.000017997 2 6 0.000075464 -0.000021734 0.000028768 3 6 -0.000058549 -0.000012561 -0.000011178 4 6 0.000037889 -0.000014225 0.000011301 5 1 -0.000018458 -0.000000323 -0.000017179 6 1 0.000014831 -0.000000650 0.000012338 7 1 -0.000010510 -0.000002075 -0.000008264 8 1 0.000016780 -0.000003001 0.000007354 9 6 0.000001261 0.000004882 -0.000006994 10 1 -0.000000795 -0.000000014 0.000002087 11 1 -0.000013379 0.000003405 -0.000007174 12 6 0.000004140 0.000002706 0.000025969 13 1 0.000000272 -0.000001420 -0.000019515 14 1 -0.000004535 0.000001962 0.000000383 15 6 -0.000036872 -0.000000428 0.000009511 16 1 -0.000001968 0.000000733 -0.000002518 17 6 0.000043260 0.000013347 -0.000012699 18 1 0.000001415 0.000001937 0.000001302 19 8 0.000009531 -0.000014758 0.000011074 20 8 -0.000019356 0.000020498 -0.000001609 21 6 0.000015774 0.000005340 -0.000009847 22 1 0.000010219 0.000000231 0.000005401 23 1 -0.000000009 0.000005307 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075464 RMS 0.000019311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029836 RMS 0.000005495 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03899 0.00083 0.00120 0.00219 0.00468 Eigenvalues --- 0.00517 0.01369 0.01408 0.01470 0.01492 Eigenvalues --- 0.01792 0.01986 0.02298 0.02351 0.02523 Eigenvalues --- 0.02899 0.03113 0.03311 0.03333 0.03730 Eigenvalues --- 0.04110 0.04285 0.04725 0.04992 0.05274 Eigenvalues --- 0.05289 0.05447 0.05456 0.06146 0.06462 Eigenvalues --- 0.08226 0.08330 0.08877 0.09346 0.11186 Eigenvalues --- 0.11771 0.12154 0.12716 0.15480 0.16204 Eigenvalues --- 0.16907 0.18902 0.23033 0.23909 0.25522 Eigenvalues --- 0.26020 0.27567 0.28225 0.29804 0.30385 Eigenvalues --- 0.30981 0.32068 0.33291 0.33991 0.35163 Eigenvalues --- 0.35184 0.36041 0.36144 0.38804 0.38922 Eigenvalues --- 0.40723 0.40982 0.43199 Eigenvectors required to have negative eigenvalues: R2 R5 D6 D8 D21 1 0.56509 0.56490 -0.17139 0.17135 0.14980 D33 R1 D2 D4 D47 1 -0.14972 -0.13125 0.11552 -0.11530 0.10635 RFO step: Lambda0=3.051642893D-09 Lambda=-2.95923399D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060639 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R2 4.37315 0.00000 0.00000 0.00291 0.00291 4.37606 R3 2.03581 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R4 2.63250 -0.00001 0.00000 -0.00030 -0.00030 2.63220 R5 4.37833 -0.00001 0.00000 -0.00264 -0.00264 4.37569 R6 2.03568 0.00001 0.00000 0.00007 0.00007 2.03575 R7 2.63191 0.00000 0.00000 0.00029 0.00029 2.63220 R8 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R9 2.86303 0.00001 0.00000 0.00014 0.00014 2.86317 R10 2.62014 0.00003 0.00000 0.00015 0.00016 2.62030 R11 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R12 2.86327 -0.00001 0.00000 -0.00011 -0.00011 2.86316 R13 2.62049 -0.00002 0.00000 -0.00018 -0.00018 2.62031 R14 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R15 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R16 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R17 4.44508 -0.00001 0.00000 -0.00419 -0.00419 4.44089 R18 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R19 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R20 4.44524 0.00000 0.00000 -0.00393 -0.00393 4.44132 R21 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R22 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R23 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R24 2.69176 -0.00002 0.00000 0.00004 0.00004 2.69180 R25 2.69194 -0.00001 0.00000 -0.00016 -0.00016 2.69178 R26 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R27 2.07495 0.00000 0.00000 -0.00003 -0.00003 2.07491 A1 1.86490 -0.00001 0.00000 -0.00062 -0.00062 1.86428 A2 2.21806 0.00000 0.00000 0.00048 0.00048 2.21854 A3 1.90201 0.00001 0.00000 0.00026 0.00026 1.90227 A4 1.54498 0.00000 0.00000 -0.00083 -0.00083 1.54415 A5 1.86572 0.00000 0.00000 -0.00016 -0.00016 1.86556 A6 1.99425 0.00000 0.00000 0.00028 0.00028 1.99453 A7 1.86371 0.00001 0.00000 0.00061 0.00061 1.86432 A8 2.21896 0.00000 0.00000 -0.00044 -0.00045 2.21851 A9 1.90262 -0.00001 0.00000 -0.00033 -0.00033 1.90229 A10 1.54319 0.00001 0.00000 0.00100 0.00100 1.54419 A11 1.86538 0.00001 0.00000 0.00013 0.00013 1.86551 A12 1.99483 0.00000 0.00000 -0.00032 -0.00032 1.99452 A13 1.73913 0.00001 0.00000 0.00008 0.00008 1.73921 A14 1.63537 0.00000 0.00000 0.00048 0.00048 1.63584 A15 1.72680 0.00000 0.00000 0.00059 0.00059 1.72739 A16 2.01657 0.00000 0.00000 -0.00015 -0.00015 2.01642 A17 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08083 A18 2.09899 0.00000 0.00000 -0.00025 -0.00025 2.09874 A19 1.73927 -0.00001 0.00000 0.00004 0.00004 1.73932 A20 1.63643 0.00000 0.00000 -0.00077 -0.00077 1.63567 A21 1.72785 0.00000 0.00000 -0.00052 -0.00052 1.72734 A22 2.01631 0.00000 0.00000 0.00012 0.00012 2.01643 A23 2.08073 0.00000 0.00000 0.00008 0.00008 2.08081 A24 2.09846 0.00001 0.00000 0.00035 0.00035 2.09880 A25 1.87933 0.00000 0.00000 0.00018 0.00018 1.87950 A26 1.91111 0.00000 0.00000 -0.00014 -0.00014 1.91096 A27 1.96754 0.00000 0.00000 -0.00004 -0.00004 1.96751 A28 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A29 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A30 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A31 2.15591 0.00000 0.00000 -0.00008 -0.00009 2.15582 A32 1.96749 0.00000 0.00000 0.00004 0.00004 1.96753 A33 1.91115 0.00000 0.00000 -0.00012 -0.00012 1.91103 A34 1.87949 0.00000 0.00000 -0.00005 -0.00005 1.87943 A35 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A36 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A37 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A38 2.15607 0.00000 0.00000 -0.00047 -0.00047 2.15560 A39 2.09947 -0.00001 0.00000 -0.00009 -0.00009 2.09938 A40 2.06720 0.00001 0.00000 0.00021 0.00021 2.06742 A41 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A42 2.06760 -0.00001 0.00000 -0.00019 -0.00019 2.06740 A43 2.09930 0.00001 0.00000 0.00009 0.00009 2.09939 A44 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A45 1.86556 0.00000 0.00000 -0.00011 -0.00011 1.86545 A46 1.86545 0.00000 0.00000 0.00000 0.00000 1.86545 A47 1.87436 0.00000 0.00000 -0.00004 -0.00004 1.87432 A48 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A49 1.91622 0.00000 0.00000 -0.00007 -0.00007 1.91615 A50 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A51 1.91608 0.00000 0.00000 0.00007 0.00007 1.91615 A52 1.92088 0.00000 0.00000 0.00003 0.00003 1.92092 A53 1.05444 0.00000 0.00000 0.00109 0.00110 1.05554 A54 1.82325 0.00000 0.00000 0.00059 0.00059 1.82384 A55 1.82308 0.00000 0.00000 0.00090 0.00090 1.82398 D1 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D2 -1.76428 -0.00001 0.00000 -0.00157 -0.00157 -1.76584 D3 2.00935 0.00001 0.00000 0.00037 0.00037 2.00972 D4 1.76715 -0.00001 0.00000 -0.00133 -0.00133 1.76582 D5 0.00293 -0.00002 0.00000 -0.00297 -0.00297 -0.00004 D6 -2.50664 0.00000 0.00000 -0.00103 -0.00103 -2.50767 D7 -2.01016 0.00001 0.00000 0.00045 0.00045 -2.00971 D8 2.50880 -0.00001 0.00000 -0.00119 -0.00119 2.50762 D9 -0.00076 0.00001 0.00000 0.00076 0.00076 -0.00001 D10 3.11395 0.00000 0.00000 -0.00021 -0.00021 3.11373 D11 -1.13254 -0.00001 0.00000 -0.00025 -0.00025 -1.13279 D12 0.98663 0.00000 0.00000 -0.00016 -0.00016 0.98647 D13 0.87128 0.00000 0.00000 -0.00029 -0.00029 0.87099 D14 2.90798 0.00000 0.00000 -0.00033 -0.00033 2.90765 D15 -1.25604 0.00000 0.00000 -0.00024 -0.00024 -1.25628 D16 -1.13489 0.00000 0.00000 -0.00030 -0.00030 -1.13519 D17 0.90181 0.00000 0.00000 -0.00034 -0.00034 0.90147 D18 3.02097 0.00000 0.00000 -0.00024 -0.00024 3.02073 D19 0.09872 -0.00001 0.00000 0.00016 0.00015 0.09888 D20 -1.91086 0.00000 0.00000 0.00084 0.00084 -1.91002 D21 2.69399 0.00000 0.00000 0.00177 0.00177 2.69576 D22 -3.11362 0.00000 0.00000 -0.00018 -0.00018 -3.11380 D23 1.13286 -0.00001 0.00000 -0.00015 -0.00015 1.13271 D24 -0.98643 0.00000 0.00000 -0.00010 -0.00010 -0.98653 D25 -0.87090 0.00000 0.00000 -0.00017 -0.00017 -0.87107 D26 -2.90761 0.00000 0.00000 -0.00014 -0.00014 -2.90775 D27 1.25629 0.00000 0.00000 -0.00009 -0.00009 1.25620 D28 1.13527 0.00001 0.00000 -0.00016 -0.00016 1.13511 D29 -0.90144 0.00000 0.00000 -0.00013 -0.00013 -0.90157 D30 -3.02073 0.00001 0.00000 -0.00008 -0.00008 -3.02081 D31 -0.09750 -0.00001 0.00000 -0.00137 -0.00137 -0.09887 D32 1.91081 0.00000 0.00000 -0.00075 -0.00075 1.91006 D33 -2.69606 0.00001 0.00000 0.00035 0.00035 -2.69571 D34 -1.22225 0.00000 0.00000 0.00017 0.00017 -1.22208 D35 0.95864 0.00000 0.00000 0.00012 0.00012 0.95876 D36 2.95579 0.00000 0.00000 0.00015 0.00015 2.95594 D37 -3.01176 -0.00001 0.00000 -0.00013 -0.00013 -3.01189 D38 -0.83087 -0.00001 0.00000 -0.00018 -0.00018 -0.83105 D39 1.16628 -0.00001 0.00000 -0.00015 -0.00015 1.16613 D40 0.56829 0.00000 0.00000 0.00111 0.00111 0.56940 D41 2.74919 0.00000 0.00000 0.00106 0.00106 2.75025 D42 -1.53684 0.00000 0.00000 0.00109 0.00109 -1.53576 D43 1.13875 -0.00001 0.00000 0.00012 0.00012 1.13887 D44 -1.76038 0.00000 0.00000 0.00046 0.00046 -1.75992 D45 2.99580 0.00000 0.00000 0.00055 0.00055 2.99635 D46 0.09666 0.00001 0.00000 0.00088 0.00088 0.09755 D47 -0.60023 0.00000 0.00000 -0.00075 -0.00075 -0.60098 D48 2.78382 0.00000 0.00000 -0.00041 -0.00041 2.78341 D49 -2.95608 0.00000 0.00000 0.00041 0.00041 -2.95567 D50 -0.95888 0.00000 0.00000 0.00039 0.00039 -0.95849 D51 1.22199 0.00000 0.00000 0.00032 0.00032 1.22231 D52 -1.16591 0.00000 0.00000 0.00010 0.00010 -1.16582 D53 0.83128 0.00000 0.00000 0.00007 0.00007 0.83136 D54 3.01215 0.00000 0.00000 0.00001 0.00001 3.01216 D55 1.53478 0.00000 0.00000 0.00142 0.00142 1.53619 D56 -2.75121 0.00000 0.00000 0.00139 0.00139 -2.74982 D57 -0.57034 0.00000 0.00000 0.00133 0.00133 -0.56902 D58 1.75948 0.00000 0.00000 0.00059 0.00059 1.76007 D59 -1.13891 -0.00001 0.00000 0.00016 0.00016 -1.13875 D60 -0.09832 0.00000 0.00000 0.00083 0.00083 -0.09749 D61 -2.99671 0.00000 0.00000 0.00041 0.00041 -2.99631 D62 -2.78294 0.00000 0.00000 -0.00055 -0.00055 -2.78349 D63 0.60185 0.00000 0.00000 -0.00097 -0.00097 0.60088 D64 1.76968 0.00000 0.00000 0.00181 0.00181 1.77149 D65 -2.49389 0.00000 0.00000 0.00193 0.00193 -2.49196 D66 -0.42196 0.00000 0.00000 0.00192 0.00192 -0.42004 D67 0.00107 0.00000 0.00000 -0.00132 -0.00132 -0.00025 D68 -2.15908 0.00000 0.00000 -0.00120 -0.00120 -2.16028 D69 2.09024 0.00000 0.00000 -0.00134 -0.00134 2.08890 D70 -2.08796 0.00000 0.00000 -0.00151 -0.00151 -2.08947 D71 2.03507 0.00000 0.00000 -0.00139 -0.00139 2.03368 D72 0.00120 0.00000 0.00000 -0.00154 -0.00154 -0.00033 D73 2.16119 0.00000 0.00000 -0.00149 -0.00149 2.15970 D74 0.00104 0.00000 0.00000 -0.00137 -0.00137 -0.00033 D75 -2.03283 0.00000 0.00000 -0.00152 -0.00152 -2.03434 D76 0.45555 0.00000 0.00000 -0.00128 -0.00128 0.45427 D77 -1.26580 0.00000 0.00000 -0.00220 -0.00220 -1.26800 D78 -1.77130 0.00000 0.00000 0.00018 0.00018 -1.77112 D79 0.42032 -0.00001 0.00000 0.00015 0.00015 0.42047 D80 2.49213 0.00000 0.00000 0.00025 0.00025 2.49238 D81 -0.45481 0.00000 0.00000 0.00036 0.00036 -0.45445 D82 1.26683 0.00000 0.00000 0.00075 0.00075 1.26758 D83 -0.00076 0.00001 0.00000 0.00074 0.00074 -0.00002 D84 2.89963 0.00000 0.00000 0.00042 0.00042 2.90004 D85 -2.90042 0.00000 0.00000 0.00033 0.00033 -2.90010 D86 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D87 -0.15732 0.00000 0.00000 -0.00099 -0.00099 -0.15831 D88 1.92823 0.00000 0.00000 -0.00094 -0.00094 1.92729 D89 -2.23982 0.00000 0.00000 -0.00101 -0.00101 -2.24083 D90 0.15685 0.00000 0.00000 0.00145 0.00145 0.15830 D91 -1.92882 0.00000 0.00000 0.00152 0.00152 -1.92730 D92 2.23945 0.00000 0.00000 0.00138 0.00138 2.24082 D93 -0.48301 0.00000 0.00000 0.00069 0.00069 -0.48233 D94 -1.57576 0.00000 0.00000 -0.00069 -0.00069 -1.57645 D95 1.57581 0.00001 0.00000 0.00064 0.00064 1.57645 D96 0.48307 0.00000 0.00000 -0.00074 -0.00074 0.48233 D97 -2.59534 0.00001 0.00000 0.00081 0.00081 -2.59453 D98 2.59510 0.00000 0.00000 -0.00056 -0.00056 2.59453 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003607 0.001800 NO RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-1.464343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739899 0.694915 -0.997962 2 6 0 -0.739627 -0.694306 -0.998574 3 6 0 1.176262 -1.364352 0.115887 4 6 0 1.175930 1.364704 0.117160 5 1 0 -0.459552 -1.343881 -1.811052 6 1 0 -0.460051 1.345344 -1.809836 7 1 0 1.073543 2.444905 0.023583 8 1 0 1.074127 -2.444492 0.021338 9 6 0 0.729047 0.778601 1.440931 10 1 0 1.418166 1.141261 2.216265 11 1 0 -0.254049 1.182709 1.706333 12 6 0 0.729425 -0.779576 1.440261 13 1 0 -0.253396 -1.184371 1.705648 14 1 0 1.418979 -1.142557 2.215060 15 6 0 2.118375 0.704521 -0.656554 16 1 0 2.683961 1.245459 -1.412790 17 6 0 2.118541 -0.703233 -0.657221 18 1 0 2.684230 -1.243320 -1.413989 19 8 0 -1.823366 1.147671 -0.248779 20 8 0 -1.822905 -1.148171 -0.249788 21 6 0 -2.431468 -0.000634 0.334857 22 1 0 -2.263933 -0.001081 1.420677 23 1 0 -3.508221 -0.000756 0.119913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389221 0.000000 3 C 3.025379 2.315516 0.000000 4 C 2.315711 3.025515 2.729056 0.000000 5 H 2.212781 1.077270 2.527726 3.705298 0.000000 6 H 1.077271 2.212799 3.705183 2.527869 2.689226 7 H 2.719300 3.766568 3.811760 1.089071 4.480085 8 H 3.766370 2.719021 1.089070 3.811761 2.630812 9 C 2.848334 3.205876 2.558904 1.515120 4.061169 10 H 3.897144 4.284923 3.278445 2.124817 5.091271 11 H 2.790556 3.327986 3.326083 2.145561 4.335653 12 C 3.205927 2.848386 1.515122 2.558886 3.507584 13 H 3.328349 2.790950 2.145613 3.326266 3.526347 14 H 4.284924 3.897172 2.124766 3.278203 4.447357 15 C 2.878608 3.200292 2.400933 1.386607 3.489201 16 H 3.492564 3.956667 3.379515 2.151540 4.092062 17 C 3.200251 2.878494 1.386602 2.400947 2.896260 18 H 3.956576 3.492389 2.151543 3.379523 3.170353 19 O 1.392898 2.264854 3.929506 3.029322 3.241685 20 O 2.264869 1.392899 3.029102 3.929657 2.081966 21 C 2.263095 2.263083 3.863081 3.863271 3.209002 22 H 2.942261 2.942252 3.923765 3.923924 3.937382 23 H 3.065487 3.065476 4.878914 4.879115 3.850584 6 7 8 9 10 6 H 0.000000 7 H 2.631039 0.000000 8 H 4.479929 4.889398 0.000000 9 C 3.507511 2.214525 3.538736 0.000000 10 H 4.447341 2.574123 4.218257 1.098886 0.000000 11 H 3.525951 2.487426 4.214243 1.095546 1.748729 12 C 4.061190 3.538739 2.214522 1.558177 2.183154 13 H 4.335988 4.214470 2.487393 2.211002 2.909195 14 H 5.091188 4.218031 2.574174 2.183148 2.283819 15 C 2.896376 2.140840 3.386189 2.516975 2.989001 16 H 3.170557 2.468862 4.273644 3.490467 3.844884 17 C 3.489173 3.386191 2.140847 2.920405 3.485629 18 H 4.091990 4.273632 2.468888 4.007676 4.524145 19 O 2.081971 3.185762 4.622994 3.083204 4.072348 20 O 3.241719 4.623239 3.185397 3.617104 4.671987 21 C 3.209027 4.285167 4.284850 3.437945 4.434333 22 H 3.937393 4.367318 4.367042 3.092935 3.936465 23 H 3.850618 5.194526 5.194178 4.506321 5.474321 11 12 13 14 15 11 H 0.000000 12 C 2.211013 0.000000 13 H 2.367080 1.095548 0.000000 14 H 2.909414 1.098887 1.748739 0.000000 15 C 3.382350 2.920336 3.843593 3.485258 0.000000 16 H 4.285413 4.007603 4.925119 4.523726 1.088299 17 C 3.843481 2.516924 3.382415 2.988711 1.407755 18 H 4.924988 3.490425 4.285470 3.844608 2.165176 19 O 2.507278 3.617165 3.423888 4.672093 3.987479 20 O 3.423554 3.083264 2.507668 4.072508 4.373970 21 C 2.832385 3.438010 2.832719 4.434534 4.709694 22 H 2.350019 3.092996 2.350243 3.936731 4.900753 23 H 3.808799 4.506387 3.809119 5.474546 5.723540 16 17 18 19 20 16 H 0.000000 17 C 2.165176 0.000000 18 H 2.488780 1.088299 0.000000 19 O 4.656230 4.373935 5.233830 0.000000 20 O 5.233917 3.987351 4.656038 2.295843 0.000000 21 C 5.547489 4.709613 5.547351 1.424438 1.424430 22 H 5.836441 4.900689 5.836335 2.073840 2.073831 23 H 6.499642 5.723449 6.499483 2.072090 2.072084 21 22 23 21 C 0.000000 22 H 1.098669 0.000000 23 H 1.097997 1.800067 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 -0.758501 0.694533 -0.971066 2 6 0 -0.758508 -0.694687 -0.970922 3 6 0 1.193919 -1.364520 0.078349 4 6 0 1.194139 1.364536 0.078130 5 1 0 -0.506246 -1.344762 -1.792066 6 1 0 -0.506201 1.344464 -1.792314 7 1 0 1.088841 2.444707 -0.012519 8 1 0 1.088437 -2.444691 -0.012090 9 6 0 0.792259 0.779245 1.416605 10 1 0 1.507321 1.142185 2.167945 11 1 0 -0.181205 1.183699 1.714944 12 6 0 0.792323 -0.778932 1.416781 13 1 0 -0.181017 -1.183381 1.715541 14 1 0 1.507667 -1.141634 2.167970 15 6 0 2.109702 0.703739 -0.726710 16 1 0 2.649440 1.244150 -1.501974 17 6 0 2.109583 -0.704015 -0.726607 18 1 0 2.649204 -1.244630 -1.501811 19 8 0 -1.815875 1.147919 -0.185850 20 8 0 -1.815877 -1.147924 -0.185610 21 6 0 -2.404066 0.000056 0.418688 22 1 0 -2.199834 0.000166 1.498208 23 1 0 -3.487484 0.000038 0.240353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100617 1.0127509 0.9486906 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 650.5346231335 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\exo TS\ex 2_exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000552 0.000037 0.000128 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668995 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0093