Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1496. 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 17-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_TS_optTS_PM6_ 6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.11455 1.13003 0. C 0.67957 0.5276 -1.31032 C 0.66701 3.25519 -1.32395 C 1.11029 2.67028 -0.00881 H 0.4193 0.76194 0.78423 H 2.11524 0.74488 0.2822 H 0.41641 3.04351 0.7742 H 2.11011 3.06409 0.26475 C -0.21431 1.16827 -2.12724 H -0.78289 0.63678 -2.88364 C -0.22011 2.59835 -2.13464 H -0.7929 3.11714 -2.89677 H 0.83588 4.32791 -1.42243 H 0.85575 -0.54519 -1.39595 C 2.45174 1.1968 -2.42906 H 2.12353 0.44367 -3.11746 C 2.45022 2.57504 -2.43763 H 2.11473 3.32021 -3.13076 C 4.18868 1.89679 -1.08509 H 5.22161 1.89654 -1.45824 H 4.07347 1.90298 0.00613 O 3.50986 0.72765 -1.61905 O 3.50554 3.05728 -1.63256 Add virtual bond connecting atoms C15 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms H16 and C2 Dist= 4.37D+00. Add virtual bond connecting atoms H16 and H14 Dist= 4.45D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.18D+00. Add virtual bond connecting atoms H18 and C3 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5063 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5403 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1108 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.37 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.2 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.3147 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.5061 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.3695 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(3,17) 2.2097 calculate D2E/DX2 analytically ! ! R13 R(3,18) 2.3162 calculate D2E/DX2 analytically ! ! R14 R(4,7) 1.1108 calculate D2E/DX2 analytically ! ! R15 R(4,8) 1.1089 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.4301 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(14,16) 2.3556 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0718 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.3783 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4127 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0716 calculate D2E/DX2 analytically ! ! R24 R(17,23) 1.4122 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0983 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.0973 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.4535 calculate D2E/DX2 analytically ! ! R28 R(19,23) 1.4537 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.2126 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.5097 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.0658 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.4918 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.5675 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.6698 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 121.3388 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 114.5233 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 95.0532 calculate D2E/DX2 analytically ! ! A10 A(1,2,16) 120.8965 calculate D2E/DX2 analytically ! ! A11 A(9,2,14) 121.241 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 94.5951 calculate D2E/DX2 analytically ! ! A13 A(9,2,16) 87.6181 calculate D2E/DX2 analytically ! ! A14 A(14,2,15) 97.4213 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 121.4191 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 114.5423 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 94.7636 calculate D2E/DX2 analytically ! ! A18 A(4,3,18) 120.5391 calculate D2E/DX2 analytically ! ! A19 A(11,3,13) 121.2442 calculate D2E/DX2 analytically ! ! A20 A(11,3,17) 94.4029 calculate D2E/DX2 analytically ! ! A21 A(11,3,18) 87.511 calculate D2E/DX2 analytically ! ! A22 A(13,3,17) 97.6035 calculate D2E/DX2 analytically ! ! A23 A(13,3,18) 78.7627 calculate D2E/DX2 analytically ! ! A24 A(1,4,3) 113.2143 calculate D2E/DX2 analytically ! ! A25 A(1,4,7) 109.493 calculate D2E/DX2 analytically ! ! A26 A(1,4,8) 110.5633 calculate D2E/DX2 analytically ! ! A27 A(3,4,7) 107.5291 calculate D2E/DX2 analytically ! ! A28 A(3,4,8) 110.0527 calculate D2E/DX2 analytically ! ! A29 A(7,4,8) 105.6652 calculate D2E/DX2 analytically ! ! A30 A(2,9,10) 121.8973 calculate D2E/DX2 analytically ! ! A31 A(2,9,11) 118.2532 calculate D2E/DX2 analytically ! ! A32 A(10,9,11) 118.9451 calculate D2E/DX2 analytically ! ! A33 A(3,11,9) 118.288 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 121.8865 calculate D2E/DX2 analytically ! ! A35 A(9,11,12) 118.9302 calculate D2E/DX2 analytically ! ! A36 A(2,15,17) 107.8452 calculate D2E/DX2 analytically ! ! A37 A(2,15,22) 102.1666 calculate D2E/DX2 analytically ! ! A38 A(16,15,17) 134.2918 calculate D2E/DX2 analytically ! ! A39 A(16,15,22) 111.3617 calculate D2E/DX2 analytically ! ! A40 A(17,15,22) 109.6622 calculate D2E/DX2 analytically ! ! A41 A(14,16,15) 89.4495 calculate D2E/DX2 analytically ! ! A42 A(3,17,15) 107.7915 calculate D2E/DX2 analytically ! ! A43 A(3,17,23) 102.159 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 134.4072 calculate D2E/DX2 analytically ! ! A45 A(15,17,23) 109.6997 calculate D2E/DX2 analytically ! ! A46 A(18,17,23) 111.4227 calculate D2E/DX2 analytically ! ! A47 A(20,19,21) 115.889 calculate D2E/DX2 analytically ! ! A48 A(20,19,22) 108.3145 calculate D2E/DX2 analytically ! ! A49 A(20,19,23) 108.3132 calculate D2E/DX2 analytically ! ! A50 A(21,19,22) 108.7128 calculate D2E/DX2 analytically ! ! A51 A(21,19,23) 108.7038 calculate D2E/DX2 analytically ! ! A52 A(22,19,23) 106.5167 calculate D2E/DX2 analytically ! ! A53 A(15,22,19) 107.0555 calculate D2E/DX2 analytically ! ! A54 A(17,23,19) 107.0542 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -30.2841 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 168.764 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 68.2273 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 77.6357 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) 90.7803 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -70.1716 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,15) -170.7083 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -161.3 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,9) -154.5898 calculate D2E/DX2 analytically ! ! D10 D(6,1,2,14) 44.4584 calculate D2E/DX2 analytically ! ! D11 D(6,1,2,15) -56.0783 calculate D2E/DX2 analytically ! ! D12 D(6,1,2,16) -46.67 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,3) 0.2226 calculate D2E/DX2 analytically ! ! D14 D(2,1,4,7) 120.1876 calculate D2E/DX2 analytically ! ! D15 D(2,1,4,8) -123.7902 calculate D2E/DX2 analytically ! ! D16 D(5,1,4,3) -119.7158 calculate D2E/DX2 analytically ! ! D17 D(5,1,4,7) 0.2492 calculate D2E/DX2 analytically ! ! D18 D(5,1,4,8) 116.2714 calculate D2E/DX2 analytically ! ! D19 D(6,1,4,3) 124.2546 calculate D2E/DX2 analytically ! ! D20 D(6,1,4,7) -115.7804 calculate D2E/DX2 analytically ! ! D21 D(6,1,4,8) 0.2418 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -159.3527 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 31.6517 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,10) 0.3262 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,11) -168.6693 calculate D2E/DX2 analytically ! ! D26 D(15,2,9,10) 101.8813 calculate D2E/DX2 analytically ! ! D27 D(15,2,9,11) -67.1142 calculate D2E/DX2 analytically ! ! D28 D(16,2,9,10) 75.4503 calculate D2E/DX2 analytically ! ! D29 D(16,2,9,11) -93.5453 calculate D2E/DX2 analytically ! ! D30 D(1,2,15,17) -63.6281 calculate D2E/DX2 analytically ! ! D31 D(1,2,15,22) 51.9036 calculate D2E/DX2 analytically ! ! D32 D(9,2,15,17) 58.4393 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,22) 173.9711 calculate D2E/DX2 analytically ! ! D34 D(14,2,15,17) -179.2049 calculate D2E/DX2 analytically ! ! D35 D(14,2,15,22) -63.6731 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,1) 29.8995 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,7) -91.1808 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,8) 154.1909 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,1) -168.82 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,7) 70.0997 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,8) -44.5286 calculate D2E/DX2 analytically ! ! D42 D(17,3,4,1) -68.2164 calculate D2E/DX2 analytically ! ! D43 D(17,3,4,7) 170.7033 calculate D2E/DX2 analytically ! ! D44 D(17,3,4,8) 56.075 calculate D2E/DX2 analytically ! ! D45 D(18,3,4,1) -77.6363 calculate D2E/DX2 analytically ! ! D46 D(18,3,4,7) 161.2834 calculate D2E/DX2 analytically ! ! D47 D(18,3,4,8) 46.6551 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,9) -31.443 calculate D2E/DX2 analytically ! ! D49 D(4,3,11,12) 159.5082 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,9) 168.5232 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,12) -0.5257 calculate D2E/DX2 analytically ! ! D52 D(17,3,11,9) 66.8732 calculate D2E/DX2 analytically ! ! D53 D(17,3,11,12) -102.1757 calculate D2E/DX2 analytically ! ! D54 D(18,3,11,9) 93.2682 calculate D2E/DX2 analytically ! ! D55 D(18,3,11,12) -75.7807 calculate D2E/DX2 analytically ! ! D56 D(4,3,17,15) 63.7626 calculate D2E/DX2 analytically ! ! D57 D(4,3,17,23) -51.7867 calculate D2E/DX2 analytically ! ! D58 D(11,3,17,15) -58.3149 calculate D2E/DX2 analytically ! ! D59 D(11,3,17,23) -173.8642 calculate D2E/DX2 analytically ! ! D60 D(13,3,17,15) 179.3334 calculate D2E/DX2 analytically ! ! D61 D(13,3,17,23) 63.7841 calculate D2E/DX2 analytically ! ! D62 D(2,9,11,3) -0.0649 calculate D2E/DX2 analytically ! ! D63 D(2,9,11,12) 169.3146 calculate D2E/DX2 analytically ! ! D64 D(10,9,11,3) -169.3924 calculate D2E/DX2 analytically ! ! D65 D(10,9,11,12) -0.0129 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,2) -43.8373 calculate D2E/DX2 analytically ! ! D67 D(17,15,16,14) -126.9689 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,14) 80.6167 calculate D2E/DX2 analytically ! ! D69 D(2,15,17,3) -0.0614 calculate D2E/DX2 analytically ! ! D70 D(2,15,17,18) -96.2321 calculate D2E/DX2 analytically ! ! D71 D(2,15,17,23) 110.417 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,3) 96.6981 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,18) 0.5274 calculate D2E/DX2 analytically ! ! D74 D(16,15,17,23) -152.8235 calculate D2E/DX2 analytically ! ! D75 D(22,15,17,3) -110.5576 calculate D2E/DX2 analytically ! ! D76 D(22,15,17,18) 153.2717 calculate D2E/DX2 analytically ! ! D77 D(22,15,17,23) -0.0792 calculate D2E/DX2 analytically ! ! D78 D(2,15,22,19) -113.4724 calculate D2E/DX2 analytically ! ! D79 D(16,15,22,19) 160.1192 calculate D2E/DX2 analytically ! ! D80 D(17,15,22,19) 0.7282 calculate D2E/DX2 analytically ! ! D81 D(3,17,23,19) 113.5482 calculate D2E/DX2 analytically ! ! D82 D(15,17,23,19) -0.6028 calculate D2E/DX2 analytically ! ! D83 D(18,17,23,19) -160.4698 calculate D2E/DX2 analytically ! ! D84 D(20,19,22,15) -117.39 calculate D2E/DX2 analytically ! ! D85 D(21,19,22,15) 115.9036 calculate D2E/DX2 analytically ! ! D86 D(23,19,22,15) -1.0706 calculate D2E/DX2 analytically ! ! D87 D(20,19,23,17) 117.3446 calculate D2E/DX2 analytically ! ! D88 D(21,19,23,17) -115.9557 calculate D2E/DX2 analytically ! ! D89 D(22,19,23,17) 1.0245 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114551 1.130031 0.000000 2 6 0 0.679565 0.527605 -1.310323 3 6 0 0.667013 3.255188 -1.323950 4 6 0 1.110293 2.670277 -0.008809 5 1 0 0.419302 0.761944 0.784229 6 1 0 2.115242 0.744883 0.282201 7 1 0 0.416408 3.043508 0.774195 8 1 0 2.110109 3.064089 0.264745 9 6 0 -0.214312 1.168269 -2.127243 10 1 0 -0.782894 0.636776 -2.883640 11 6 0 -0.220112 2.598349 -2.134644 12 1 0 -0.792905 3.117145 -2.896768 13 1 0 0.835881 4.327914 -1.422432 14 1 0 0.855754 -0.545188 -1.395945 15 6 0 2.451739 1.196804 -2.429060 16 1 0 2.123528 0.443670 -3.117462 17 6 0 2.450215 2.575044 -2.437630 18 1 0 2.114727 3.320207 -3.130757 19 6 0 4.188684 1.896787 -1.085087 20 1 0 5.221609 1.896538 -1.458235 21 1 0 4.073474 1.902984 0.006125 22 8 0 3.509864 0.727649 -1.619050 23 8 0 3.505537 3.057276 -1.632559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506345 0.000000 3 C 2.543507 2.727646 0.000000 4 C 1.540277 2.543719 1.506059 0.000000 5 H 1.110799 2.123629 3.274453 2.179016 0.000000 6 H 1.108765 2.155113 3.313415 2.191290 1.768767 7 H 2.179031 3.277840 2.123635 1.110798 2.281588 8 H 2.191302 3.310747 2.154761 1.108852 2.903199 9 C 2.508486 1.369973 2.403590 2.915196 3.007197 10 H 3.486973 2.150821 3.375047 3.997992 3.861891 11 C 2.914445 2.403519 1.369545 2.508849 3.507286 12 H 3.997283 3.375010 2.150389 3.487429 4.534992 13 H 3.511043 3.805174 1.090393 2.195767 4.214147 14 H 2.195905 1.090531 3.805741 3.511147 2.579194 15 C 2.773601 2.200000 2.939976 3.134998 3.826896 16 H 3.347790 2.314698 3.639060 3.955774 4.269529 17 C 3.132747 2.932240 2.209681 2.775542 4.218094 18 H 3.949540 3.629366 2.316172 3.343330 4.974564 19 C 3.348973 3.773501 3.782126 3.351590 4.357804 20 H 4.425145 4.746158 4.754819 4.427463 5.420157 21 H 3.058222 3.891442 3.898914 3.060948 3.906455 22 O 2.919034 2.854106 3.815408 3.482043 3.915163 23 O 3.477979 3.806467 2.862102 2.919508 4.542495 6 7 8 9 10 6 H 0.000000 7 H 2.900305 0.000000 8 H 2.319277 1.768781 0.000000 9 C 3.378091 3.511790 3.836492 0.000000 10 H 4.293417 4.539872 4.916670 1.085314 0.000000 11 C 3.838014 3.010759 3.376968 1.430111 2.173819 12 H 4.918413 3.865725 4.292490 2.173719 2.480424 13 H 4.169011 2.578920 2.463225 3.403384 4.287197 14 H 2.463081 4.216784 4.166315 2.148435 2.509072 15 C 2.769187 4.220632 3.295459 2.683232 3.314080 16 H 3.412991 4.981808 4.278563 2.640279 2.922200 17 C 3.295327 3.830359 2.767249 3.029036 3.795893 18 H 4.275579 4.267259 3.405151 3.326004 3.957029 19 C 2.737795 4.359124 2.739546 4.582925 5.434980 20 H 3.742318 5.421184 3.743430 5.525141 6.298638 21 H 2.291744 3.907027 2.295616 4.845222 5.791229 22 O 2.357970 4.545360 3.311638 3.784428 4.476072 23 O 3.308533 3.916040 2.355213 4.201230 5.080813 11 12 13 14 15 11 C 0.000000 12 H 1.085391 0.000000 13 H 2.147967 2.508500 0.000000 14 H 3.403673 4.287567 4.873215 0.000000 15 C 3.031468 3.799233 3.664444 2.578571 0.000000 16 H 3.331850 3.962544 4.429279 2.355570 1.071835 17 C 2.687562 3.320016 2.590223 3.655579 1.378267 18 H 2.639089 2.924091 2.359935 4.419939 2.261591 19 C 4.585983 5.439457 4.155174 4.143464 2.305042 20 H 5.528327 6.303462 5.014726 5.002659 3.017335 21 H 4.847814 5.795051 4.289880 4.279377 3.009791 22 O 4.204530 5.084887 4.488959 2.951981 1.412746 23 O 3.787237 4.480894 2.964074 4.478290 2.281723 16 17 18 19 20 16 H 0.000000 17 C 2.260896 0.000000 18 H 2.876581 1.071562 0.000000 19 C 3.241445 2.304708 3.242250 0.000000 20 H 3.802889 3.016655 3.804849 1.098259 0.000000 21 H 3.960894 3.009746 3.960460 1.097295 1.860808 22 O 2.061022 2.281622 3.309535 1.453546 2.078998 23 O 3.308447 1.412229 2.061088 1.453668 2.079087 21 22 23 21 H 0.000000 22 O 2.083330 0.000000 23 O 2.083321 2.329670 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 0.692757 0.761481 1.431062 2 6 0 1.127743 1.363907 0.120739 3 6 0 1.140295 -1.363676 0.107112 4 6 0 0.697015 -0.778765 1.422253 5 1 0 1.388006 1.129568 2.215291 6 1 0 -0.307934 1.146629 1.713263 7 1 0 1.390900 -1.151996 2.205257 8 1 0 -0.302801 -1.172577 1.695807 9 6 0 2.021620 0.723243 -0.696181 10 1 0 2.590202 1.254736 -1.452578 11 6 0 2.027420 -0.706837 -0.703582 12 1 0 2.600213 -1.225633 -1.465706 13 1 0 0.971427 -2.436402 0.008630 14 1 0 0.951554 2.436700 0.035117 15 6 0 -0.644431 0.694708 -0.997998 16 1 0 -0.316220 1.447842 -1.686400 17 6 0 -0.642907 -0.683532 -1.006568 18 1 0 -0.307419 -1.428695 -1.699695 19 6 0 -2.381376 -0.005275 0.345975 20 1 0 -3.414301 -0.005026 -0.027173 21 1 0 -2.266166 -0.011472 1.437187 22 8 0 -1.702556 1.163863 -0.187988 23 8 0 -1.698229 -1.165764 -0.201497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9005417 1.0906566 1.0138043 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.309120891583 1.438990943420 2.704315443543 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.131125157503 2.577411203967 0.228163827922 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.154845659692 -2.576973667711 0.202412529909 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.317167718023 -1.471652172823 2.687668846039 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.622951006710 2.134574734668 4.186293479010 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.581911135223 2.166814941993 3.237598047970 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.628420426021 -2.176956379284 4.167331966993 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.572210609996 -2.215849242510 3.204610988594 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 3.820308038957 1.366731916986 -1.315591244555 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 4.894772174484 2.371108266065 -2.744974422291 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 26 - 29 3.831268796447 -1.335727629728 -1.329577107664 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 30 - 30 4.913690822771 -2.316109850013 -2.769782746964 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.835731646563 -4.604132064184 0.016308520890 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 1.798175940380 4.604696128626 0.066361696972 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.217798200447 1.312807936899 -1.885942716804 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -0.597569478820 2.736025017654 -3.186833966135 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -1.214917924441 -1.291688208121 -1.902137669763 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.580937303325 -2.699842121330 -3.211957875072 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 -4.500148389014 -0.009968650922 0.653798183189 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -6.452093754886 -0.009498358967 -0.051349343845 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -4.282433039746 -0.021679255900 2.715890016107 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.217364778289 2.199382144826 -0.355245651905 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.209187369804 -2.202974875904 -0.380773962235 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0793972937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820284567925E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.38D-04 Max=7.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.15D-05 Max=4.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.57D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.54D-06 Max=1.78D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.47D-07 Max=4.28D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 39 RMS=7.95D-08 Max=1.09D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.31D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17275 -1.08435 -1.06306 -0.97344 -0.94853 Alpha occ. eigenvalues -- -0.94735 -0.87439 -0.80676 -0.78777 -0.76302 Alpha occ. eigenvalues -- -0.65842 -0.64659 -0.62584 -0.59769 -0.57437 Alpha occ. eigenvalues -- -0.57104 -0.55778 -0.52690 -0.50702 -0.50205 Alpha occ. eigenvalues -- -0.48968 -0.48867 -0.47550 -0.46285 -0.43244 Alpha occ. eigenvalues -- -0.42557 -0.42228 -0.39450 -0.31148 -0.30395 Alpha virt. eigenvalues -- 0.01589 0.01795 0.05803 0.07784 0.08434 Alpha virt. eigenvalues -- 0.10743 0.15035 0.15313 0.15866 0.16932 Alpha virt. eigenvalues -- 0.17710 0.17750 0.18332 0.18438 0.19862 Alpha virt. eigenvalues -- 0.20452 0.20843 0.20867 0.21631 0.21743 Alpha virt. eigenvalues -- 0.22332 0.23066 0.23399 0.23764 0.23981 Alpha virt. eigenvalues -- 0.24104 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17275 -1.08435 -1.06306 -0.97344 -0.94853 1 1 C 1S 0.07952 0.32389 0.02469 -0.29019 -0.25345 2 1PX -0.01126 0.03725 -0.00481 0.00397 -0.02711 3 1PY -0.01253 -0.04839 0.01556 0.05389 -0.13143 4 1PZ -0.02324 -0.07917 -0.01029 -0.03551 0.07289 5 2 C 1S 0.07324 0.35395 0.04508 -0.01804 -0.44954 6 1PX -0.01723 0.03534 -0.01390 0.01693 -0.02280 7 1PY -0.02486 -0.10940 0.00254 0.00625 -0.01753 8 1PZ 0.00040 0.00189 -0.00302 -0.12324 -0.00672 9 3 C 1S 0.07270 0.35333 -0.04651 -0.02361 0.45900 10 1PX -0.01713 0.03435 0.01341 0.01724 0.04428 11 1PY 0.02471 0.10977 0.00191 -0.00465 -0.01147 12 1PZ 0.00073 0.00300 0.00294 -0.12280 -0.01950 13 4 C 1S 0.07934 0.32359 -0.02634 -0.29254 0.20106 14 1PX -0.01127 0.03708 0.00447 0.00393 0.03378 15 1PY 0.01284 0.04968 0.01513 -0.05204 -0.13978 16 1PZ -0.02298 -0.07842 0.01077 -0.03513 -0.08235 17 5 H 1S 0.02459 0.12564 0.00887 -0.13345 -0.11864 18 6 H 1S 0.04739 0.11278 0.02109 -0.13436 -0.11447 19 7 H 1S 0.02453 0.12541 -0.00953 -0.13456 0.09538 20 8 H 1S 0.04734 0.11267 -0.02168 -0.13525 0.08948 21 9 C 1S 0.04922 0.35091 0.01561 0.11564 -0.21288 22 1PX -0.02363 -0.09043 -0.00932 -0.01497 0.08189 23 1PY -0.00788 -0.05699 0.01222 -0.02207 -0.17750 24 1PZ 0.01343 0.07708 0.00426 -0.03694 -0.07022 25 10 H 1S 0.01257 0.10536 0.00659 0.05688 -0.09545 26 11 C 1S 0.04912 0.35079 -0.01747 0.11289 0.27860 27 1PX -0.02357 -0.09069 0.00958 -0.01405 -0.07960 28 1PY 0.00763 0.05555 0.01198 0.02428 -0.16445 29 1PZ 0.01348 0.07765 -0.00453 -0.03741 0.06475 30 12 H 1S 0.01253 0.10531 -0.00716 0.05568 0.12382 31 13 H 1S 0.02629 0.11336 -0.02576 -0.00270 0.21573 32 14 H 1S 0.02658 0.11369 0.02549 -0.00003 -0.21499 33 15 C 1S 0.29696 0.08017 0.15733 0.38304 -0.09101 34 1PX -0.12970 0.09597 -0.11339 0.00961 -0.04785 35 1PY -0.07369 -0.01688 0.11353 -0.08797 -0.05340 36 1PZ 0.10607 -0.00882 0.08603 -0.04933 0.00101 37 16 H 1S 0.07235 0.05566 0.06688 0.16602 -0.07893 38 17 C 1S 0.29720 0.07890 -0.15697 0.38220 0.06162 39 1PX -0.13016 0.09623 0.11248 0.00897 0.04896 40 1PY 0.07187 0.01812 0.11528 0.08919 -0.05953 41 1PZ 0.10730 -0.00923 -0.08479 -0.04800 -0.00221 42 18 H 1S 0.07231 0.05531 -0.06690 0.16508 0.06901 43 19 C 1S 0.32927 -0.11979 0.00081 -0.35929 0.01945 44 1PX 0.15353 -0.02415 -0.00024 0.02293 -0.00233 45 1PY 0.00077 0.00027 0.24937 -0.00008 0.06536 46 1PZ -0.11557 0.03968 0.00125 -0.04274 -0.00024 47 20 H 1S 0.10071 -0.04758 0.00030 -0.16062 0.00965 48 21 H 1S 0.10627 -0.02888 0.00026 -0.18537 0.00733 49 22 O 1S 0.46862 -0.14383 0.62466 -0.06350 0.09604 50 1PX 0.05609 0.03674 0.05269 0.17148 -0.06234 51 1PY -0.21114 0.05180 -0.08876 0.04912 -0.02557 52 1PZ -0.03684 -0.00479 -0.03755 -0.15836 0.02808 53 23 O 1S 0.46975 -0.14680 -0.62352 -0.06235 -0.08622 54 1PX 0.05542 0.03650 -0.05257 0.17115 0.04219 55 1PY 0.21194 -0.05202 -0.08859 -0.04635 -0.01800 56 1PZ -0.03458 -0.00510 0.03672 -0.15878 -0.01603 6 7 8 9 10 O O O O O Eigenvalues -- -0.94735 -0.87439 -0.80676 -0.78777 -0.76302 1 1 C 1S -0.28308 -0.02152 0.17067 -0.31961 -0.15083 2 1PX 0.03517 -0.02529 0.01199 0.02643 0.04331 3 1PY 0.06628 -0.00203 0.09306 -0.17422 0.15524 4 1PZ -0.05207 0.00044 0.00818 -0.03000 -0.18488 5 2 C 1S 0.09413 -0.03081 0.06037 0.05767 0.35905 6 1PX 0.13218 -0.03603 0.01756 0.17801 -0.03216 7 1PY -0.03041 -0.00009 -0.00504 -0.01014 0.14274 8 1PZ -0.14993 -0.01329 0.10914 -0.24175 -0.00993 9 3 C 1S 0.01975 -0.02954 -0.06362 -0.05898 0.35853 10 1PX 0.12640 -0.03572 -0.01643 -0.17790 -0.03191 11 1PY 0.03550 -0.00038 -0.00216 -0.01339 -0.14289 12 1PZ -0.14905 -0.01270 -0.10867 0.24170 -0.01161 13 4 C 1S -0.32087 -0.02034 -0.16939 0.32003 -0.15079 14 1PX 0.03047 -0.02509 -0.01278 -0.02553 0.04446 15 1PY -0.04303 0.00117 0.09439 -0.17426 -0.15289 16 1PZ -0.03995 0.00023 -0.00594 0.02843 -0.18654 17 5 H 1S -0.12474 -0.01849 0.10064 -0.17782 -0.09915 18 6 H 1S -0.13488 0.00847 0.09070 -0.19352 -0.08498 19 7 H 1S -0.14269 -0.01781 -0.09993 0.17818 -0.09934 20 8 H 1S -0.15183 0.00894 -0.09001 0.19362 -0.08474 21 9 C 1S 0.40760 -0.07043 -0.01196 0.29474 -0.20401 22 1PX -0.00029 -0.02017 0.00932 -0.01743 -0.17162 23 1PY -0.07158 0.01199 -0.00855 0.19102 0.22639 24 1PZ -0.01587 -0.01275 0.02840 -0.01006 0.15758 25 10 H 1S 0.17617 -0.03070 -0.01628 0.18653 -0.14720 26 11 C 1S 0.36758 -0.06990 0.01379 -0.29332 -0.20472 27 1PX 0.01223 -0.02014 -0.00808 0.01634 -0.16978 28 1PY 0.09972 -0.01242 -0.00626 0.19232 -0.22898 29 1PZ -0.02605 -0.01260 -0.02927 0.01129 0.15512 30 12 H 1S 0.15834 -0.03047 0.01722 -0.18574 -0.14764 31 13 H 1S -0.01299 -0.01084 -0.01635 -0.01294 0.25234 32 14 H 1S 0.02224 -0.01162 0.01367 0.01183 0.25240 33 15 C 1S -0.19600 0.24953 -0.33425 -0.09724 -0.03553 34 1PX 0.01636 0.11530 0.02010 0.01941 0.05700 35 1PY 0.04825 -0.21715 -0.23559 -0.06772 0.07678 36 1PZ 0.00125 -0.11151 0.02982 -0.01016 0.01971 37 16 H 1S -0.06523 0.09508 -0.25364 -0.05690 0.02624 38 17 C 1S -0.20878 0.24961 0.33507 0.09696 -0.03256 39 1PX 0.00824 0.11486 -0.01909 -0.01873 0.05626 40 1PY -0.03877 0.21877 -0.23464 -0.06828 -0.07894 41 1PZ 0.00092 -0.10879 -0.03242 0.00913 0.01829 42 18 H 1S -0.07750 0.09512 0.25374 0.05705 0.02874 43 19 C 1S 0.26895 0.44222 0.00011 0.00007 0.04534 44 1PX -0.03083 -0.10125 -0.00052 -0.00029 -0.02862 45 1PY -0.00548 -0.00090 0.27534 0.10247 0.00138 46 1PZ -0.00096 0.07920 0.00169 0.00047 0.01656 47 20 H 1S 0.13242 0.23511 0.00004 0.00011 0.03427 48 21 H 1S 0.10747 0.23637 0.00014 -0.00009 0.02285 49 22 O 1S 0.04842 -0.37423 0.11072 0.04889 0.03250 50 1PX -0.13239 -0.09963 -0.28317 -0.11840 -0.01722 51 1PY -0.04637 -0.16864 -0.06340 -0.02427 0.03286 52 1PZ 0.08747 0.07333 0.24216 0.06864 0.02987 53 23 O 1S 0.06347 -0.37366 -0.11165 -0.04825 0.03179 54 1PX -0.14132 -0.10025 0.28366 0.11808 -0.01409 55 1PY 0.04843 0.16757 -0.05918 -0.02334 -0.03389 56 1PZ 0.09173 0.07550 -0.24317 -0.06884 0.02652 11 12 13 14 15 O O O O O Eigenvalues -- -0.65842 -0.64659 -0.62584 -0.59769 -0.57437 1 1 C 1S -0.03093 -0.03437 -0.01897 -0.16895 -0.00788 2 1PX 0.06308 -0.22458 -0.00130 0.01089 -0.01051 3 1PY -0.03062 0.05286 -0.14511 -0.06374 0.01548 4 1PZ -0.12348 -0.00616 -0.16225 -0.17529 -0.08419 5 2 C 1S 0.03938 -0.00897 -0.05345 0.21557 0.00820 6 1PX 0.04623 -0.10162 -0.02352 -0.13812 -0.01172 7 1PY -0.13088 0.09083 -0.30205 0.17721 -0.02815 8 1PZ 0.05124 -0.05656 -0.00830 0.00206 0.06500 9 3 C 1S 0.03958 -0.01021 -0.05448 -0.21538 0.00926 10 1PX 0.04463 -0.09954 -0.02494 0.13668 -0.01243 11 1PY 0.12979 -0.09038 0.30306 0.17842 0.02751 12 1PZ 0.05271 -0.05767 -0.00497 -0.00003 0.06517 13 4 C 1S -0.03091 -0.03301 -0.01808 0.16931 -0.00823 14 1PX 0.06294 -0.22403 -0.00226 -0.01149 -0.01011 15 1PY 0.03230 -0.05466 0.14661 -0.06507 -0.01441 16 1PZ -0.12290 -0.00602 -0.16001 0.17440 -0.08521 17 5 H 1S -0.05221 -0.09642 -0.11986 -0.17256 -0.04614 18 6 H 1S -0.07985 0.15255 -0.05927 -0.12921 -0.00502 19 7 H 1S -0.05241 -0.09479 -0.11945 0.17245 -0.04676 20 8 H 1S -0.07957 0.15344 -0.05816 0.12903 -0.00541 21 9 C 1S -0.01572 0.02225 -0.03915 -0.23026 0.02086 22 1PX -0.06665 0.04094 -0.19018 -0.12620 0.04243 23 1PY -0.05397 0.02140 -0.19801 -0.12560 -0.06576 24 1PZ 0.14519 -0.13316 0.17626 0.10767 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0.27722 0.28477 -0.03895 -0.00188 -0.31114 45 1PY 0.00113 -0.00162 -0.00195 0.15844 -0.00222 46 1PZ -0.13179 0.40273 0.21383 -0.00118 0.15159 47 20 H 1S -0.19703 -0.25897 -0.00533 0.00165 0.25085 48 21 H 1S -0.13240 0.28705 0.15130 -0.00143 0.16462 49 22 O 1S -0.14882 -0.01932 0.11721 -0.02739 -0.15617 50 1PX 0.06180 0.24193 0.01969 -0.13387 0.32617 51 1PY -0.29076 0.00839 0.18834 -0.04462 -0.00432 52 1PZ 0.04423 0.25058 0.11031 0.10978 -0.28974 53 23 O 1S -0.14894 -0.01925 0.11713 0.02580 -0.15676 54 1PX 0.06053 0.24232 0.01933 0.13390 0.32462 55 1PY 0.29077 -0.01062 -0.18959 -0.04141 0.00967 56 1PZ 0.04769 0.25018 0.10954 -0.11308 -0.28943 16 17 18 19 20 O O O O O Eigenvalues -- -0.57104 -0.55778 -0.52690 -0.50702 -0.50205 1 1 C 1S 0.07288 -0.03128 -0.00723 -0.03574 0.00224 2 1PX -0.04597 0.37614 0.20047 -0.18547 -0.00932 3 1PY 0.02517 0.01207 0.27082 0.01151 0.02745 4 1PZ 0.10188 0.21914 -0.21991 0.12244 -0.02759 5 2 C 1S -0.12187 -0.01827 0.01791 -0.08032 -0.00625 6 1PX -0.01855 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0.143691 9 C -0.204670 10 H 0.141873 11 C -0.202886 12 H 0.141748 13 H 0.130627 14 H 0.130616 15 C 0.000183 16 H 0.184536 17 C -0.000117 18 H 0.184733 19 C 0.207109 20 H 0.127793 21 H 0.124508 22 O -0.421714 23 O -0.421014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024410 2 C 0.045290 3 C 0.043449 4 C 0.024768 9 C -0.062797 11 C -0.061138 15 C 0.184718 17 C 0.184616 19 C 0.459410 22 O -0.421714 23 O -0.421014 APT charges: 1 1 C -0.257479 2 C -0.085327 3 C -0.087178 4 C -0.257193 5 H 0.138320 6 H 0.143570 7 H 0.138271 8 H 0.143691 9 C -0.204670 10 H 0.141873 11 C -0.202886 12 H 0.141748 13 H 0.130627 14 H 0.130616 15 C 0.000183 16 H 0.184536 17 C -0.000117 18 H 0.184733 19 C 0.207109 20 H 0.127793 21 H 0.124508 22 O -0.421714 23 O -0.421014 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024410 2 C 0.045290 3 C 0.043449 4 C 0.024768 9 C -0.062797 11 C -0.061138 15 C 0.184718 17 C 0.184616 19 C 0.459410 22 O -0.421714 23 O -0.421014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1922 Y= -0.0045 Z= 0.2629 Tot= 0.3257 N-N= 3.830793972937D+02 E-N=-6.898287712125D+02 KE=-3.755433815012D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172751 -1.026651 2 O -1.084347 -1.116052 3 O -1.063056 -0.868897 4 O -0.973439 -0.970655 5 O -0.948527 -0.985982 6 O -0.947354 -0.969564 7 O -0.874389 -0.803511 8 O -0.806761 -0.746281 9 O -0.787770 -0.809712 10 O -0.763018 -0.792928 11 O -0.658423 -0.624429 12 O -0.646588 -0.612577 13 O -0.625839 -0.623882 14 O -0.597694 -0.641468 15 O -0.574375 -0.471334 16 O -0.571036 -0.539989 17 O -0.557783 -0.580569 18 O -0.526905 -0.501085 19 O -0.507016 -0.529647 20 O -0.502051 -0.456544 21 O -0.489685 -0.517922 22 O -0.488667 -0.340135 23 O -0.475502 -0.412649 24 O -0.462846 -0.466738 25 O -0.432443 -0.424367 26 O -0.425574 -0.431098 27 O -0.422282 -0.444824 28 O -0.394505 -0.396884 29 O -0.311476 -0.378913 30 O -0.303946 -0.291884 31 V 0.015886 -0.301410 32 V 0.017954 -0.278869 33 V 0.058028 -0.187319 34 V 0.077840 -0.151799 35 V 0.084338 -0.259569 36 V 0.107428 -0.134117 37 V 0.150353 -0.219297 38 V 0.153132 -0.230243 39 V 0.158662 -0.117779 40 V 0.169323 -0.200311 41 V 0.177098 -0.273116 42 V 0.177498 -0.222914 43 V 0.183317 -0.192431 44 V 0.184383 -0.245935 45 V 0.198619 -0.253276 46 V 0.204520 -0.242479 47 V 0.208430 -0.255815 48 V 0.208674 -0.237693 49 V 0.216307 -0.266205 50 V 0.217431 -0.265482 51 V 0.223324 -0.252875 52 V 0.230662 -0.265933 53 V 0.233991 -0.247242 54 V 0.237644 -0.268762 55 V 0.239813 -0.205984 56 V 0.241036 -0.245210 Total kinetic energy from orbitals=-3.755433815012D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.595 0.159 82.459 -17.082 0.123 46.096 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 0.000027711 0.000029395 -0.000016493 2 6 -0.016130415 -0.006078438 0.010173565 3 6 -0.015877544 0.006063010 0.009991015 4 6 0.000023850 -0.000024284 0.000003314 5 1 0.000005501 -0.000012522 0.000017514 6 1 -0.000032543 0.000002332 0.000000339 7 1 0.000008156 0.000008614 0.000017877 8 1 -0.000033623 0.000000492 -0.000000268 9 6 0.000030862 -0.000012894 0.000022814 10 1 -0.000012918 -0.000012817 -0.000027902 11 6 -0.000016210 -0.000032594 -0.000020823 12 1 -0.000015909 0.000009815 -0.000037936 13 1 0.000013373 0.000027026 0.000006634 14 1 -0.000011423 -0.000024869 0.000012648 15 6 0.016126447 0.006108055 -0.010193250 16 1 -0.000015670 0.000016356 0.000021971 17 6 0.015964002 -0.006052920 -0.009978337 18 1 -0.000003800 -0.000015327 0.000014325 19 6 0.000094823 -0.000022122 0.000021499 20 1 -0.000035739 0.000003678 -0.000029109 21 1 -0.000043491 0.000000183 0.000009844 22 8 -0.000025993 -0.000004078 0.000002996 23 8 -0.000039446 0.000023912 -0.000012235 ------------------------------------------------------------------- Cartesian Forces: Max 0.016130415 RMS 0.004787781 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013534687 RMS 0.001714965 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 --- -0.02889 0.00191 0.00364 0.00474 0.00513 Eigenvalues --- 0.00783 0.00866 0.01033 0.01181 0.01336 Eigenvalues --- 0.01503 0.01865 0.01938 0.01952 0.02388 Eigenvalues --- 0.02640 0.02710 0.02831 0.03038 0.03223 Eigenvalues --- 0.03760 0.05175 0.05215 0.05297 0.05684 Eigenvalues --- 0.06187 0.06363 0.06689 0.06943 0.07371 Eigenvalues --- 0.07511 0.08540 0.08934 0.09138 0.10210 Eigenvalues --- 0.10246 0.10456 0.11454 0.13791 0.20111 Eigenvalues --- 0.22258 0.23337 0.23835 0.23978 0.24461 Eigenvalues --- 0.25046 0.25094 0.25147 0.25709 0.26537 Eigenvalues --- 0.26946 0.27617 0.28326 0.30815 0.31888 Eigenvalues --- 0.32813 0.34638 0.36020 0.37238 0.42124 Eigenvalues --- 0.52787 0.53851 0.61607 Eigenvectors required to have negative eigenvalues: R12 R7 D76 D70 D74 1 0.50256 0.45945 0.22566 0.21950 -0.20345 D72 D83 D79 A41 D67 1 -0.19322 -0.17004 0.15360 0.15073 0.14766 RFO step: Lambda0=9.518123261D-03 Lambda=-2.76486551D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.901 Iteration 1 RMS(Cart)= 0.02865118 RMS(Int)= 0.00154897 Iteration 2 RMS(Cart)= 0.00134788 RMS(Int)= 0.00084908 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00084907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84658 0.00044 0.00000 0.00379 0.00388 2.85046 R2 2.91070 0.00119 0.00000 0.00151 0.00176 2.91246 R3 2.09911 0.00001 0.00000 -0.00153 -0.00153 2.09758 R4 2.09526 -0.00003 0.00000 -0.00080 -0.00080 2.09446 R5 2.58887 0.00043 0.00000 0.03341 0.03350 2.62237 R6 2.06081 -0.00064 0.00000 -0.00167 -0.00178 2.05903 R7 4.15740 0.01178 0.00000 -0.15181 -0.15258 4.00482 R8 4.37414 0.00490 0.00000 0.05260 0.05238 4.42653 R9 2.84604 0.00053 0.00000 0.00391 0.00401 2.85005 R10 2.58806 0.00043 0.00000 0.03321 0.03335 2.62141 R11 2.06054 0.00003 0.00000 -0.00104 -0.00104 2.05950 R12 4.17569 0.01353 0.00000 -0.15378 -0.15431 4.02138 R13 4.37693 0.00625 0.00000 0.06674 0.06675 4.44368 R14 2.09910 0.00001 0.00000 -0.00150 -0.00150 2.09761 R15 2.09543 -0.00003 0.00000 -0.00091 -0.00091 2.09452 R16 2.05095 0.00003 0.00000 -0.00023 -0.00023 2.05072 R17 2.70252 0.00086 0.00000 -0.03938 -0.03913 2.66338 R18 2.05109 0.00004 0.00000 -0.00022 -0.00022 2.05087 R19 4.45138 0.00266 0.00000 0.04784 0.04828 4.49966 R20 2.02547 -0.00074 0.00000 0.00057 0.00129 2.02676 R21 2.60455 -0.00152 0.00000 0.03545 0.03582 2.64037 R22 2.66970 0.00019 0.00000 0.00221 0.00251 2.67221 R23 2.02496 -0.00147 0.00000 0.00057 0.00141 2.02636 R24 2.66873 0.00014 0.00000 0.00155 0.00183 2.67055 R25 2.07541 -0.00002 0.00000 0.00003 0.00003 2.07544 R26 2.07359 0.00001 0.00000 0.00059 0.00059 2.07418 R27 2.74680 -0.00042 0.00000 -0.00326 -0.00394 2.74287 R28 2.74703 -0.00042 0.00000 -0.00292 -0.00362 2.74342 A1 1.97593 0.00024 0.00000 -0.00985 -0.01063 1.96530 A2 1.87640 -0.00010 0.00000 0.00604 0.00625 1.88265 A3 1.92101 -0.00004 0.00000 -0.00100 -0.00076 1.92025 A4 1.91099 -0.00001 0.00000 0.00166 0.00179 1.91279 A5 1.92977 -0.00013 0.00000 0.00176 0.00209 1.93186 A6 1.84429 0.00003 0.00000 0.00239 0.00226 1.84654 A7 2.11776 -0.00067 0.00000 -0.02319 -0.02542 2.09234 A8 1.99881 0.00070 0.00000 0.00519 0.00415 2.00295 A9 1.65899 0.00063 0.00000 0.04745 0.04909 1.70808 A10 2.11004 -0.00032 0.00000 0.04867 0.04797 2.15801 A11 2.11605 0.00023 0.00000 -0.00894 -0.00943 2.10663 A12 1.65100 -0.00019 0.00000 0.02783 0.02788 1.67888 A13 1.52922 0.00047 0.00000 0.02702 0.02812 1.55734 A14 1.70032 -0.00120 0.00000 0.00415 0.00333 1.70365 A15 2.11916 -0.00070 0.00000 -0.02319 -0.02551 2.09366 A16 1.99914 0.00043 0.00000 0.00374 0.00268 2.00182 A17 1.65394 0.00044 0.00000 0.04931 0.05103 1.70497 A18 2.10380 -0.00091 0.00000 0.05092 0.04983 2.15363 A19 2.11611 0.00028 0.00000 -0.00806 -0.00879 2.10732 A20 1.64764 -0.00022 0.00000 0.02796 0.02800 1.67564 A21 1.52735 0.00073 0.00000 0.02449 0.02595 1.55330 A22 1.70350 -0.00025 0.00000 0.00525 0.00453 1.70803 A23 1.37467 0.00027 0.00000 0.00478 0.00518 1.37984 A24 1.97596 0.00033 0.00000 -0.00970 -0.01048 1.96549 A25 1.91101 -0.00009 0.00000 0.00159 0.00171 1.91272 A26 1.92969 -0.00011 0.00000 0.00182 0.00217 1.93186 A27 1.87674 -0.00006 0.00000 0.00583 0.00608 1.88282 A28 1.92078 -0.00014 0.00000 -0.00093 -0.00073 1.92006 A29 1.84421 0.00005 0.00000 0.00236 0.00223 1.84643 A30 2.12751 -0.00022 0.00000 -0.01108 -0.01067 2.11684 A31 2.06391 0.00044 0.00000 -0.00838 -0.00920 2.05471 A32 2.07598 -0.00025 0.00000 0.01956 0.01996 2.09595 A33 2.06451 0.00035 0.00000 -0.00863 -0.00941 2.05510 A34 2.12732 -0.00016 0.00000 -0.01088 -0.01049 2.11683 A35 2.07572 -0.00019 0.00000 0.01957 0.01995 2.09567 A36 1.88225 0.00003 0.00000 0.00233 0.00199 1.88425 A37 1.78314 0.00113 0.00000 0.00604 0.00628 1.78942 A38 2.34383 0.00161 0.00000 -0.02953 -0.03295 2.31089 A39 1.94363 -0.00063 0.00000 -0.01187 -0.01588 1.92774 A40 1.91397 -0.00011 0.00000 -0.00806 -0.00862 1.90535 A41 1.56119 0.00333 0.00000 -0.09470 -0.09431 1.46688 A42 1.88132 -0.00083 0.00000 0.00056 -0.00002 1.88130 A43 1.78301 0.00151 0.00000 0.00482 0.00496 1.78798 A44 2.34585 0.00179 0.00000 -0.03338 -0.03678 2.30907 A45 1.91462 0.00009 0.00000 -0.00733 -0.00782 1.90681 A46 1.94469 -0.00080 0.00000 -0.01011 -0.01488 1.92981 A47 2.02265 0.00003 0.00000 -0.00041 -0.00042 2.02223 A48 1.89044 0.00035 0.00000 -0.00087 -0.00073 1.88972 A49 1.89042 0.00032 0.00000 -0.00108 -0.00098 1.88944 A50 1.89740 -0.00015 0.00000 0.00042 0.00058 1.89797 A51 1.89724 -0.00012 0.00000 0.00032 0.00051 1.89775 A52 1.85907 -0.00048 0.00000 0.00182 0.00118 1.86025 A53 1.86847 0.00030 0.00000 0.00658 0.00718 1.87565 A54 1.86845 0.00021 0.00000 0.00635 0.00691 1.87536 D1 -0.52856 0.00017 0.00000 -0.08163 -0.08102 -0.60958 D2 2.94549 -0.00068 0.00000 0.00531 0.00553 2.95102 D3 1.19079 0.00022 0.00000 -0.02302 -0.02314 1.16765 D4 1.35500 0.00002 0.00000 -0.02152 -0.02146 1.33354 D5 1.58441 0.00024 0.00000 -0.08155 -0.08116 1.50326 D6 -1.22473 -0.00062 0.00000 0.00539 0.00540 -1.21932 D7 -2.97942 0.00029 0.00000 -0.02293 -0.02327 -3.00269 D8 -2.81522 0.00008 0.00000 -0.02143 -0.02159 -2.83681 D9 -2.69810 0.00020 0.00000 -0.07594 -0.07544 -2.77355 D10 0.77594 -0.00066 0.00000 0.01101 0.01111 0.78706 D11 -0.97875 0.00025 0.00000 -0.01732 -0.01756 -0.99631 D12 -0.81455 0.00004 0.00000 -0.01582 -0.01588 -0.83043 D13 0.00389 -0.00006 0.00000 -0.00083 -0.00087 0.00302 D14 2.09767 0.00002 0.00000 0.00133 0.00117 2.09884 D15 -2.16055 -0.00004 0.00000 0.00619 0.00615 -2.15440 D16 -2.08943 -0.00008 0.00000 -0.00320 -0.00309 -2.09252 D17 0.00435 0.00000 0.00000 -0.00105 -0.00105 0.00330 D18 2.02932 -0.00006 0.00000 0.00381 0.00393 2.03325 D19 2.16865 -0.00004 0.00000 -0.00810 -0.00811 2.16055 D20 -2.02075 0.00004 0.00000 -0.00595 -0.00607 -2.02682 D21 0.00422 -0.00002 0.00000 -0.00109 -0.00109 0.00313 D22 -2.78123 -0.00017 0.00000 0.08948 0.08897 -2.69226 D23 0.55243 -0.00004 0.00000 0.08670 0.08625 0.63867 D24 0.00569 0.00082 0.00000 -0.00089 -0.00050 0.00520 D25 -2.94384 0.00095 0.00000 -0.00367 -0.00322 -2.94705 D26 1.77816 -0.00068 0.00000 0.01989 0.01901 1.79718 D27 -1.17136 -0.00054 0.00000 0.01710 0.01629 -1.15507 D28 1.31686 0.00015 0.00000 0.01904 0.02001 1.33687 D29 -1.63267 0.00028 0.00000 0.01625 0.01730 -1.61538 D30 -1.11052 0.00056 0.00000 0.00717 0.00759 -1.10293 D31 0.90589 0.00096 0.00000 0.00182 0.00160 0.90749 D32 1.01996 -0.00006 0.00000 -0.00494 -0.00419 1.01577 D33 3.03637 0.00035 0.00000 -0.01029 -0.01019 3.02618 D34 -3.12772 -0.00008 0.00000 -0.00765 -0.00722 -3.13493 D35 -1.11131 0.00033 0.00000 -0.01300 -0.01321 -1.12452 D36 0.52184 -0.00010 0.00000 0.08322 0.08263 0.60447 D37 -1.59141 -0.00015 0.00000 0.08328 0.08289 -1.50852 D38 2.69114 -0.00010 0.00000 0.07777 0.07729 2.76843 D39 -2.94646 0.00001 0.00000 -0.00710 -0.00737 -2.95384 D40 1.22347 -0.00004 0.00000 -0.00704 -0.00711 1.21636 D41 -0.77717 0.00000 0.00000 -0.01254 -0.01271 -0.78988 D42 -1.19060 0.00001 0.00000 0.02306 0.02324 -1.16736 D43 2.97933 -0.00004 0.00000 0.02312 0.02350 3.00284 D44 0.97869 0.00001 0.00000 0.01762 0.01790 0.99660 D45 -1.35501 0.00018 0.00000 0.02501 0.02494 -1.33007 D46 2.81493 0.00013 0.00000 0.02507 0.02520 2.84013 D47 0.81429 0.00018 0.00000 0.01957 0.01960 0.83389 D48 -0.54878 0.00014 0.00000 -0.08749 -0.08697 -0.63575 D49 2.78394 0.00016 0.00000 -0.08997 -0.08943 2.69451 D50 2.94128 0.00002 0.00000 0.00694 0.00668 2.94796 D51 -0.00918 0.00004 0.00000 0.00446 0.00422 -0.00496 D52 1.16716 0.00040 0.00000 -0.01542 -0.01450 1.15265 D53 -1.78330 0.00042 0.00000 -0.01790 -0.01696 -1.80026 D54 1.62784 -0.00071 0.00000 -0.01603 -0.01730 1.61054 D55 -1.32262 -0.00069 0.00000 -0.01851 -0.01976 -1.34238 D56 1.11287 -0.00028 0.00000 -0.01123 -0.01160 1.10127 D57 -0.90385 -0.00076 0.00000 -0.00544 -0.00510 -0.90895 D58 -1.01779 0.00040 0.00000 0.00112 0.00038 -1.01740 D59 -3.03450 -0.00008 0.00000 0.00691 0.00688 -3.02762 D60 3.12996 0.00020 0.00000 0.00267 0.00243 3.13239 D61 1.11324 -0.00027 0.00000 0.00846 0.00892 1.12217 D62 -0.00113 -0.00007 0.00000 0.00016 0.00013 -0.00100 D63 2.95510 -0.00009 0.00000 -0.00073 -0.00080 2.95430 D64 -2.95646 0.00006 0.00000 0.00080 0.00085 -2.95561 D65 -0.00023 0.00004 0.00000 -0.00009 -0.00008 -0.00031 D66 -0.76510 -0.00074 0.00000 0.04083 0.04141 -0.72369 D67 -2.21603 0.00300 0.00000 -0.08803 -0.08663 -2.30265 D68 1.40703 0.00080 0.00000 0.05054 0.04971 1.45674 D69 -0.00107 -0.00021 0.00000 0.00204 0.00207 0.00100 D70 -1.67957 0.00391 0.00000 -0.13979 -0.13846 -1.81802 D71 1.92714 0.00117 0.00000 0.00444 0.00412 1.93126 D72 1.68770 -0.00356 0.00000 0.13522 0.13429 1.82199 D73 0.00920 0.00057 0.00000 -0.00661 -0.00624 0.00297 D74 -2.66727 -0.00217 0.00000 0.13762 0.13634 -2.53094 D75 -1.92959 -0.00149 0.00000 -0.00231 -0.00211 -1.93170 D76 2.67510 0.00264 0.00000 -0.14415 -0.14263 2.53246 D77 -0.00138 -0.00010 0.00000 0.00009 -0.00006 -0.00144 D78 -1.98047 -0.00080 0.00000 0.01607 0.01669 -1.96377 D79 2.79461 0.00194 0.00000 -0.09102 -0.09167 2.70293 D80 0.01271 -0.00025 0.00000 0.01847 0.01856 0.03127 D81 1.98179 0.00026 0.00000 -0.01851 -0.01916 1.96263 D82 -0.01052 0.00042 0.00000 -0.01859 -0.01844 -0.02896 D83 -2.80073 -0.00234 0.00000 0.09731 0.09813 -2.70260 D84 -2.04884 0.00021 0.00000 -0.02848 -0.02844 -2.07728 D85 2.02290 0.00003 0.00000 -0.02767 -0.02782 1.99508 D86 -0.01869 0.00050 0.00000 -0.02923 -0.02934 -0.04802 D87 2.04805 -0.00025 0.00000 0.02866 0.02855 2.07660 D88 -2.02381 -0.00007 0.00000 0.02764 0.02772 -1.99609 D89 0.01788 -0.00056 0.00000 0.02926 0.02928 0.04716 Item Value Threshold Converged? Maximum Force 0.013535 0.000450 NO RMS Force 0.001715 0.000300 NO Maximum Displacement 0.114172 0.001800 NO RMS Displacement 0.028988 0.001200 NO Predicted change in Energy= 4.187042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.113973 1.128430 0.010556 2 6 0 0.729578 0.540621 -1.324354 3 6 0 0.719547 3.241460 -1.337423 4 6 0 1.110501 2.669611 0.002264 5 1 0 0.390311 0.758612 0.766618 6 1 0 2.103535 0.740804 0.325088 7 1 0 0.387631 3.044236 0.756734 8 1 0 2.099301 3.065051 0.309493 9 6 0 -0.215592 1.179237 -2.114627 10 1 0 -0.810330 0.629633 -2.837028 11 6 0 -0.220133 2.588615 -2.121702 12 1 0 -0.818291 3.126879 -2.849917 13 1 0 0.881608 4.314354 -1.439357 14 1 0 0.898807 -0.531794 -1.416525 15 6 0 2.421749 1.187387 -2.424130 16 1 0 2.170355 0.458263 -3.169428 17 6 0 2.420450 2.584569 -2.434652 18 1 0 2.165112 3.300332 -3.191174 19 6 0 4.168138 1.898871 -1.089076 20 1 0 5.205250 1.898404 -1.450470 21 1 0 4.040954 1.906623 0.001110 22 8 0 3.497671 0.730062 -1.628615 23 8 0 3.493149 3.057486 -1.645484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508398 0.000000 3 C 2.537226 2.700889 0.000000 4 C 1.541207 2.537245 1.508183 0.000000 5 H 1.109991 2.129504 3.271072 2.180556 0.000000 6 H 1.108340 2.156035 3.306455 2.193314 1.769294 7 H 2.180520 3.273522 2.129450 1.110005 2.285647 8 H 2.193339 3.304292 2.155730 1.108372 2.906763 9 C 2.507335 1.387699 2.394012 2.908773 2.974158 10 H 3.472820 2.160422 3.378015 3.989070 3.800584 11 C 2.908350 2.394158 1.387191 2.507664 3.473318 12 H 3.988703 3.378161 2.160026 3.473366 4.488734 13 H 3.508042 3.778545 1.089842 2.199055 4.213193 14 H 2.199818 1.089591 3.778338 3.508101 2.586471 15 C 2.764318 2.119258 2.880563 3.131093 3.806765 16 H 3.417216 2.342417 3.634181 4.009112 4.330268 17 C 3.131496 2.875679 2.128024 2.767987 4.207577 18 H 4.009131 3.627917 2.351493 3.421704 5.027363 19 C 3.336270 3.704577 3.709043 3.336796 4.360707 20 H 4.412030 4.678794 4.683814 4.412727 5.422015 21 H 3.028679 3.819428 3.821676 3.028152 3.902708 22 O 2.920205 2.791200 3.756313 3.481407 3.923473 23 O 3.481983 3.751674 2.796716 2.922761 4.553093 6 7 8 9 10 6 H 0.000000 7 H 2.904556 0.000000 8 H 2.324303 1.769258 0.000000 9 C 3.394522 3.476610 3.845957 0.000000 10 H 4.301389 4.492276 4.929281 1.085192 0.000000 11 C 3.847157 2.976972 3.393740 1.409403 2.167403 12 H 4.930626 3.803815 4.300935 2.167303 2.497292 13 H 4.168529 2.584575 2.470225 3.389512 4.288742 14 H 2.470646 4.215727 4.166248 2.157976 2.507567 15 C 2.803372 4.207543 3.332010 2.655452 3.305740 16 H 3.506556 5.027933 4.347790 2.706502 3.004054 17 C 3.334076 3.811638 2.804341 3.004345 3.797581 18 H 4.349606 4.337165 3.509182 3.365375 4.013890 19 C 2.757456 4.360173 2.756094 4.559245 5.426919 20 H 3.756765 5.421636 3.755723 5.508524 6.302343 21 H 2.284226 3.900244 2.281901 4.808703 5.763740 22 O 2.400142 4.551664 3.341238 3.771775 4.475402 23 O 3.343829 3.926203 2.401001 4.183620 5.082734 11 12 13 14 15 11 C 0.000000 12 H 1.085273 0.000000 13 H 2.158148 2.507874 0.000000 14 H 3.389138 4.288231 4.846233 0.000000 15 C 3.005735 3.800103 3.622117 2.508029 0.000000 16 H 3.369060 4.019403 4.418535 2.381117 1.072516 17 C 2.659066 3.309983 2.520079 3.614374 1.397222 18 H 2.709189 3.007862 2.396765 4.408866 2.262467 19 C 4.560590 5.428908 4.093719 4.087039 2.310509 20 H 5.510147 6.304811 4.952860 4.944944 3.033387 21 H 4.809190 5.764516 4.225350 4.222400 3.003484 22 O 4.185621 5.085650 4.441481 2.896784 1.414072 23 O 3.772942 4.477052 2.905573 4.434633 2.291606 16 17 18 19 20 16 H 0.000000 17 C 2.263542 0.000000 18 H 2.842157 1.072306 0.000000 19 C 3.224027 2.309799 3.224131 0.000000 20 H 3.773514 3.032251 3.773313 1.098275 0.000000 21 H 3.955907 3.003095 3.956247 1.097607 1.860843 22 O 2.051767 2.291135 3.289923 1.451462 2.076676 23 O 3.290616 1.413196 2.052271 1.451753 2.076726 21 22 23 21 H 0.000000 22 O 2.082176 0.000000 23 O 2.082269 2.327490 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 0.700555 0.767918 1.435756 2 6 0 1.078970 1.350267 0.096751 3 6 0 1.085810 -1.350612 0.093772 4 6 0 0.702200 -0.773286 1.433233 5 1 0 1.428404 1.139715 2.186811 6 1 0 -0.286978 1.157884 1.753755 7 1 0 1.428388 -1.145931 2.185494 8 1 0 -0.285513 -1.166408 1.746865 9 6 0 2.019450 0.707581 -0.695816 10 1 0 2.611216 1.253774 -1.423228 11 6 0 2.022324 -0.701817 -0.697622 12 1 0 2.616221 -1.243510 -1.426782 13 1 0 0.922000 -2.423689 -0.003326 14 1 0 0.910527 2.422528 0.001399 15 6 0 -0.619409 0.701374 -0.992148 16 1 0 -0.370889 1.427403 -1.741420 17 6 0 -0.619779 -0.695838 -0.997431 18 1 0 -0.369045 -1.414732 -1.752523 19 6 0 -2.359944 -0.003046 0.354248 20 1 0 -3.398843 -0.002713 -0.001976 21 1 0 -2.227337 -0.006861 1.443809 22 8 0 -1.690822 1.162943 -0.193007 23 8 0 -1.689079 -1.164531 -0.201160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9059512 1.1039318 1.0284501 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8373500314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_TS_optTS_PM6_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001854 -0.000916 0.000523 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.537498151186E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141872 0.000114196 0.000501232 2 6 0.006063858 -0.002390689 0.002581452 3 6 0.006103232 0.002698171 0.002623237 4 6 -0.000113779 -0.000159067 0.000461447 5 1 0.000069637 0.000044695 0.000151272 6 1 0.000003564 0.000097430 -0.000145365 7 1 0.000069479 -0.000043098 0.000148246 8 1 0.000008154 -0.000099727 -0.000147005 9 6 -0.004033119 0.007848968 -0.004534502 10 1 -0.000514278 0.000022468 0.000310429 11 6 -0.003970221 -0.007953979 -0.004484234 12 1 -0.000512703 -0.000022482 0.000307425 13 1 -0.000212341 0.000308535 0.000174089 14 1 -0.000354443 -0.000562114 0.000399371 15 6 -0.001921199 -0.007974059 0.002445259 16 1 0.000040250 0.000163837 -0.001898646 17 6 -0.002217432 0.007925536 0.002083110 18 1 -0.000166116 0.000000590 -0.001619188 19 6 -0.000039781 0.000008369 0.000359080 20 1 -0.000030400 -0.000010661 -0.000026390 21 1 0.000012190 0.000008513 0.000004674 22 8 0.000904628 -0.000204600 0.000146691 23 8 0.000952692 0.000179165 0.000158316 ------------------------------------------------------------------- Cartesian Forces: Max 0.007974059 RMS 0.002564718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007137799 RMS 0.001026514 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 --- -0.05441 0.00191 0.00364 0.00477 0.00525 Eigenvalues --- 0.00782 0.00866 0.01052 0.01311 0.01337 Eigenvalues --- 0.01565 0.01873 0.01940 0.01950 0.02384 Eigenvalues --- 0.02640 0.02745 0.02838 0.03055 0.03298 Eigenvalues --- 0.03828 0.05164 0.05186 0.05278 0.05684 Eigenvalues --- 0.06187 0.06362 0.06691 0.06958 0.07469 Eigenvalues --- 0.07511 0.08539 0.08933 0.09141 0.10199 Eigenvalues --- 0.10240 0.10451 0.11429 0.13778 0.20086 Eigenvalues --- 0.22196 0.23282 0.23833 0.23970 0.24442 Eigenvalues --- 0.25046 0.25094 0.25146 0.25702 0.26532 Eigenvalues --- 0.26943 0.27614 0.28322 0.30803 0.31876 Eigenvalues --- 0.32807 0.34628 0.35790 0.37219 0.42067 Eigenvalues --- 0.52777 0.53824 0.61230 Eigenvectors required to have negative eigenvalues: R12 R7 D76 D70 D74 1 -0.50839 -0.46421 -0.21617 -0.21162 0.19553 D72 D83 D79 A41 D67 1 0.18845 0.17602 -0.15995 -0.15841 -0.14168 RFO step: Lambda0=4.813129014D-04 Lambda=-5.39561247D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00839313 RMS(Int)= 0.00007466 Iteration 2 RMS(Cart)= 0.00007308 RMS(Int)= 0.00004200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85046 0.00057 0.00000 -0.00161 -0.00160 2.84886 R2 2.91246 0.00016 0.00000 -0.00054 -0.00052 2.91194 R3 2.09758 0.00004 0.00000 0.00027 0.00027 2.09785 R4 2.09446 -0.00007 0.00000 0.00042 0.00042 2.09488 R5 2.62237 0.00712 0.00000 0.00462 0.00465 2.62702 R6 2.05903 0.00059 0.00000 0.00040 0.00039 2.05942 R7 4.00482 -0.00165 0.00000 0.04924 0.04932 4.05414 R8 4.42653 -0.00009 0.00000 0.03206 0.03204 4.45857 R9 2.85005 0.00060 0.00000 -0.00148 -0.00147 2.84858 R10 2.62141 0.00714 0.00000 0.00494 0.00496 2.62637 R11 2.05950 0.00026 0.00000 -0.00048 -0.00048 2.05902 R12 4.02138 -0.00184 0.00000 0.04372 0.04376 4.06515 R13 4.44368 0.00003 0.00000 0.01959 0.01951 4.46319 R14 2.09761 0.00004 0.00000 0.00026 0.00026 2.09787 R15 2.09452 -0.00007 0.00000 0.00044 0.00044 2.09496 R16 2.05072 0.00006 0.00000 0.00031 0.00031 2.05103 R17 2.66338 -0.00432 0.00000 -0.00571 -0.00566 2.65772 R18 2.05087 0.00007 0.00000 0.00028 0.00028 2.05115 R19 4.49966 0.00018 0.00000 0.05907 0.05903 4.55869 R20 2.02676 0.00095 0.00000 0.00183 0.00181 2.02857 R21 2.64037 0.00592 0.00000 0.00543 0.00537 2.64574 R22 2.67221 0.00055 0.00000 -0.00265 -0.00265 2.66956 R23 2.02636 0.00106 0.00000 0.00181 0.00182 2.02819 R24 2.67055 0.00060 0.00000 -0.00192 -0.00192 2.66864 R25 2.07544 -0.00002 0.00000 -0.00015 -0.00015 2.07529 R26 2.07418 0.00000 0.00000 -0.00009 -0.00009 2.07409 R27 2.74287 0.00091 0.00000 0.00161 0.00161 2.74448 R28 2.74342 0.00092 0.00000 0.00140 0.00140 2.74481 A1 1.96530 0.00032 0.00000 0.00403 0.00397 1.96927 A2 1.88265 0.00006 0.00000 0.00080 0.00082 1.88347 A3 1.92025 -0.00019 0.00000 -0.00210 -0.00209 1.91816 A4 1.91279 -0.00028 0.00000 -0.00058 -0.00061 1.91218 A5 1.93186 0.00000 0.00000 -0.00190 -0.00185 1.93001 A6 1.84654 0.00006 0.00000 -0.00046 -0.00046 1.84608 A7 2.09234 -0.00027 0.00000 0.00617 0.00596 2.09830 A8 2.00295 0.00009 0.00000 0.00010 0.00017 2.00312 A9 1.70808 -0.00013 0.00000 -0.01244 -0.01237 1.69570 A10 2.15801 0.00023 0.00000 -0.01337 -0.01336 2.14465 A11 2.10663 0.00012 0.00000 -0.00030 -0.00029 2.10634 A12 1.67888 0.00027 0.00000 -0.01045 -0.01040 1.66847 A13 1.55734 -0.00004 0.00000 -0.01464 -0.01461 1.54273 A14 1.70365 0.00002 0.00000 0.00907 0.00906 1.71271 A15 2.09366 -0.00030 0.00000 0.00569 0.00550 2.09915 A16 2.00182 0.00005 0.00000 0.00153 0.00156 2.00339 A17 1.70497 -0.00010 0.00000 -0.01180 -0.01174 1.69323 A18 2.15363 0.00030 0.00000 -0.01205 -0.01203 2.14160 A19 2.10732 0.00020 0.00000 -0.00050 -0.00049 2.10683 A20 1.67564 0.00030 0.00000 -0.00905 -0.00901 1.66663 A21 1.55330 -0.00008 0.00000 -0.01219 -0.01215 1.54115 A22 1.70803 -0.00009 0.00000 0.00510 0.00507 1.71311 A23 1.37984 0.00003 0.00000 0.00913 0.00912 1.38897 A24 1.96549 0.00036 0.00000 0.00408 0.00401 1.96950 A25 1.91272 -0.00029 0.00000 -0.00062 -0.00063 1.91209 A26 1.93186 -0.00001 0.00000 -0.00191 -0.00186 1.93000 A27 1.88282 0.00004 0.00000 0.00080 0.00081 1.88362 A28 1.92006 -0.00020 0.00000 -0.00213 -0.00210 1.91795 A29 1.84643 0.00007 0.00000 -0.00043 -0.00044 1.84599 A30 2.11684 0.00016 0.00000 -0.00226 -0.00230 2.11454 A31 2.05471 0.00002 0.00000 0.00454 0.00446 2.05917 A32 2.09595 -0.00011 0.00000 0.00070 0.00068 2.09663 A33 2.05510 0.00001 0.00000 0.00444 0.00436 2.05946 A34 2.11683 0.00016 0.00000 -0.00230 -0.00233 2.11450 A35 2.09567 -0.00009 0.00000 0.00077 0.00075 2.09642 A36 1.88425 -0.00032 0.00000 -0.00232 -0.00234 1.88190 A37 1.78942 0.00049 0.00000 0.00284 0.00285 1.79227 A38 2.31089 -0.00063 0.00000 -0.00875 -0.00888 2.30201 A39 1.92774 0.00086 0.00000 0.01295 0.01302 1.94077 A40 1.90535 -0.00052 0.00000 0.00063 0.00064 1.90599 A41 1.46688 -0.00085 0.00000 0.00326 0.00330 1.47018 A42 1.88130 -0.00032 0.00000 -0.00144 -0.00144 1.87985 A43 1.78798 0.00056 0.00000 0.00427 0.00426 1.79223 A44 2.30907 -0.00076 0.00000 -0.00594 -0.00606 2.30301 A45 1.90681 -0.00062 0.00000 -0.00018 -0.00018 1.90663 A46 1.92981 0.00101 0.00000 0.01213 0.01218 1.94199 A47 2.02223 0.00003 0.00000 0.00061 0.00061 2.02283 A48 1.88972 -0.00039 0.00000 -0.00120 -0.00119 1.88853 A49 1.88944 -0.00036 0.00000 -0.00102 -0.00102 1.88842 A50 1.89797 -0.00016 0.00000 0.00006 0.00006 1.89803 A51 1.89775 -0.00019 0.00000 0.00005 0.00006 1.89781 A52 1.86025 0.00120 0.00000 0.00162 0.00160 1.86184 A53 1.87565 -0.00005 0.00000 -0.00138 -0.00140 1.87425 A54 1.87536 -0.00001 0.00000 -0.00116 -0.00117 1.87419 D1 -0.60958 0.00012 0.00000 0.02517 0.02520 -0.58438 D2 2.95102 0.00025 0.00000 0.01077 0.01081 2.96183 D3 1.16765 0.00028 0.00000 0.00676 0.00676 1.17442 D4 1.33354 0.00001 0.00000 -0.00253 -0.00243 1.33111 D5 1.50326 0.00001 0.00000 0.02751 0.02750 1.53076 D6 -1.21932 0.00015 0.00000 0.01311 0.01311 -1.20621 D7 -3.00269 0.00018 0.00000 0.00910 0.00907 -2.99362 D8 -2.83681 -0.00010 0.00000 -0.00019 -0.00012 -2.83693 D9 -2.77355 0.00002 0.00000 0.02631 0.02631 -2.74724 D10 0.78706 0.00016 0.00000 0.01191 0.01192 0.79898 D11 -0.99631 0.00019 0.00000 0.00790 0.00787 -0.98844 D12 -0.83043 -0.00009 0.00000 -0.00139 -0.00132 -0.83174 D13 0.00302 0.00001 0.00000 -0.00088 -0.00087 0.00214 D14 2.09884 0.00010 0.00000 0.00236 0.00234 2.10118 D15 -2.15440 0.00001 0.00000 0.00035 0.00035 -2.15405 D16 -2.09252 -0.00009 0.00000 -0.00412 -0.00409 -2.09661 D17 0.00330 0.00000 0.00000 -0.00088 -0.00088 0.00243 D18 2.03325 -0.00009 0.00000 -0.00289 -0.00287 2.03038 D19 2.16055 0.00000 0.00000 -0.00211 -0.00209 2.15846 D20 -2.02682 0.00009 0.00000 0.00113 0.00113 -2.02569 D21 0.00313 0.00000 0.00000 -0.00087 -0.00087 0.00226 D22 -2.69226 0.00021 0.00000 -0.00801 -0.00803 -2.70029 D23 0.63867 -0.00023 0.00000 -0.02590 -0.02595 0.61272 D24 0.00520 0.00005 0.00000 0.00748 0.00746 0.01265 D25 -2.94705 -0.00039 0.00000 -0.01041 -0.01047 -2.95752 D26 1.79718 0.00027 0.00000 0.01157 0.01157 1.80874 D27 -1.15507 -0.00017 0.00000 -0.00632 -0.00636 -1.16143 D28 1.33687 0.00007 0.00000 0.01645 0.01643 1.35330 D29 -1.61538 -0.00037 0.00000 -0.00145 -0.00150 -1.61688 D30 -1.10293 0.00018 0.00000 -0.00038 -0.00036 -1.10329 D31 0.90749 -0.00031 0.00000 0.00072 0.00073 0.90822 D32 1.01577 -0.00007 0.00000 0.00097 0.00100 1.01677 D33 3.02618 -0.00055 0.00000 0.00207 0.00210 3.02828 D34 -3.13493 0.00011 0.00000 0.00023 0.00023 -3.13471 D35 -1.12452 -0.00037 0.00000 0.00133 0.00132 -1.12319 D36 0.60447 -0.00014 0.00000 -0.02376 -0.02380 0.58067 D37 -1.50852 -0.00003 0.00000 -0.02609 -0.02609 -1.53461 D38 2.76843 -0.00003 0.00000 -0.02490 -0.02491 2.74352 D39 -2.95384 -0.00021 0.00000 -0.00745 -0.00747 -2.96131 D40 1.21636 -0.00010 0.00000 -0.00978 -0.00976 1.20659 D41 -0.78988 -0.00011 0.00000 -0.00859 -0.00858 -0.79846 D42 -1.16736 -0.00035 0.00000 -0.00724 -0.00727 -1.17462 D43 3.00284 -0.00024 0.00000 -0.00957 -0.00956 2.99328 D44 0.99660 -0.00024 0.00000 -0.00838 -0.00837 0.98822 D45 -1.33007 0.00001 0.00000 -0.00054 -0.00061 -1.33068 D46 2.84013 0.00012 0.00000 -0.00287 -0.00291 2.83722 D47 0.83389 0.00011 0.00000 -0.00168 -0.00172 0.83216 D48 -0.63575 0.00023 0.00000 0.02525 0.02529 -0.61046 D49 2.69451 -0.00021 0.00000 0.00770 0.00771 2.70223 D50 2.94796 0.00036 0.00000 0.00733 0.00738 2.95534 D51 -0.00496 -0.00008 0.00000 -0.01021 -0.01020 -0.01516 D52 1.15265 0.00022 0.00000 0.00713 0.00717 1.15982 D53 -1.80026 -0.00022 0.00000 -0.01042 -0.01041 -1.81067 D54 1.61054 0.00041 0.00000 0.00403 0.00407 1.61461 D55 -1.34238 -0.00003 0.00000 -0.01352 -0.01351 -1.35589 D56 1.10127 -0.00026 0.00000 0.00236 0.00233 1.10360 D57 -0.90895 0.00031 0.00000 0.00117 0.00115 -0.90780 D58 -1.01740 0.00001 0.00000 0.00094 0.00091 -1.01649 D59 -3.02762 0.00058 0.00000 -0.00025 -0.00027 -3.02789 D60 3.13239 -0.00025 0.00000 0.00245 0.00244 3.13482 D61 1.12217 0.00032 0.00000 0.00126 0.00126 1.12342 D62 -0.00100 0.00002 0.00000 0.00021 0.00021 -0.00079 D63 2.95430 0.00048 0.00000 0.01719 0.01725 2.97155 D64 -2.95561 -0.00045 0.00000 -0.01712 -0.01718 -2.97279 D65 -0.00031 0.00002 0.00000 -0.00014 -0.00015 -0.00046 D66 -0.72369 -0.00029 0.00000 -0.01142 -0.01148 -0.73517 D67 -2.30265 -0.00019 0.00000 0.01355 0.01346 -2.28920 D68 1.45674 0.00043 0.00000 0.00173 0.00168 1.45842 D69 0.00100 0.00004 0.00000 -0.00114 -0.00113 -0.00013 D70 -1.81802 -0.00018 0.00000 0.01972 0.01966 -1.79836 D71 1.93126 0.00023 0.00000 0.00302 0.00301 1.93427 D72 1.82199 0.00013 0.00000 -0.01851 -0.01845 1.80354 D73 0.00297 -0.00009 0.00000 0.00235 0.00235 0.00532 D74 -2.53094 0.00032 0.00000 -0.01435 -0.01430 -2.54524 D75 -1.93170 -0.00012 0.00000 -0.00360 -0.00358 -1.93529 D76 2.53246 -0.00034 0.00000 0.01727 0.01721 2.54967 D77 -0.00144 0.00006 0.00000 0.00056 0.00056 -0.00089 D78 -1.96377 0.00038 0.00000 0.00575 0.00577 -1.95801 D79 2.70293 -0.00059 0.00000 0.00902 0.00905 2.71198 D80 0.03127 0.00005 0.00000 0.00475 0.00474 0.03601 D81 1.96263 -0.00049 0.00000 -0.00529 -0.00529 1.95734 D82 -0.02896 -0.00015 0.00000 -0.00565 -0.00564 -0.03460 D83 -2.70260 0.00069 0.00000 -0.01276 -0.01277 -2.71537 D84 -2.07728 -0.00019 0.00000 -0.00715 -0.00714 -2.08442 D85 1.99508 0.00014 0.00000 -0.00714 -0.00714 1.98794 D86 -0.04802 -0.00018 0.00000 -0.00810 -0.00809 -0.05611 D87 2.07660 0.00021 0.00000 0.00737 0.00736 2.08396 D88 -1.99609 -0.00013 0.00000 0.00747 0.00748 -1.98862 D89 0.04716 0.00022 0.00000 0.00843 0.00843 0.05559 Item Value Threshold Converged? Maximum Force 0.007138 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.042953 0.001800 NO RMS Displacement 0.008387 0.001200 NO Predicted change in Energy=-3.050788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.113536 1.128711 0.009781 2 6 0 0.716345 0.535159 -1.317865 3 6 0 0.707006 3.246201 -1.332329 4 6 0 1.109805 2.669616 0.000927 5 1 0 0.399971 0.759716 0.775981 6 1 0 2.107591 0.743153 0.313281 7 1 0 0.396267 3.043858 0.764618 8 1 0 2.102694 3.063437 0.297716 9 6 0 -0.216599 1.180137 -2.121703 10 1 0 -0.813284 0.629567 -2.842010 11 6 0 -0.220921 2.586515 -2.129419 12 1 0 -0.820728 3.125311 -2.856104 13 1 0 0.861751 4.320216 -1.431052 14 1 0 0.876077 -0.539445 -1.403708 15 6 0 2.433665 1.186699 -2.426408 16 1 0 2.169351 0.464551 -3.175399 17 6 0 2.431912 2.586731 -2.435681 18 1 0 2.162089 3.298898 -3.191935 19 6 0 4.173623 1.898300 -1.085826 20 1 0 5.213220 1.897960 -1.439770 21 1 0 4.037993 1.905153 0.003299 22 8 0 3.508069 0.728603 -1.631778 23 8 0 3.503839 3.058701 -1.646712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507551 0.000000 3 C 2.539742 2.711097 0.000000 4 C 1.540934 2.539671 1.507405 0.000000 5 H 1.110133 2.129486 3.274424 2.179975 0.000000 6 H 1.108563 2.153941 3.306799 2.191894 1.769275 7 H 2.179918 3.276089 2.129481 1.110144 2.284173 8 H 2.191918 3.305186 2.153694 1.108606 2.904330 9 C 2.512992 1.390158 2.396827 2.912637 2.992238 10 H 3.477713 2.161411 3.381892 3.992788 3.818217 11 C 2.912412 2.396905 1.389815 2.513187 3.487701 12 H 3.992629 3.381961 2.161128 3.478109 4.503131 13 H 3.510712 3.789540 1.089587 2.199222 4.214427 14 H 2.199337 1.089796 3.790092 3.510797 2.581771 15 C 2.771483 2.145358 2.901708 3.137451 3.817529 16 H 3.420705 2.359373 3.643204 4.009238 4.339497 17 C 3.137550 2.898557 2.151183 2.773427 4.216817 18 H 4.007513 3.638760 2.361817 3.420185 5.029599 19 C 3.340172 3.723542 3.727604 3.341098 4.359260 20 H 4.415920 4.700422 4.704812 4.416907 5.419642 21 H 3.025781 3.828277 3.831160 3.026333 3.891564 22 O 2.930630 2.815970 3.778085 3.490692 3.931736 23 O 3.490326 3.774457 2.820685 2.932149 4.559470 6 7 8 9 10 6 H 0.000000 7 H 2.902685 0.000000 8 H 2.320341 1.769259 0.000000 9 C 3.394402 3.489973 3.844415 0.000000 10 H 4.301194 4.505505 4.927933 1.085358 0.000000 11 C 3.845352 2.994250 3.393763 1.406406 2.165254 12 H 4.928968 3.820646 4.300791 2.165183 2.495795 13 H 4.170155 2.582002 2.471452 3.391155 4.291553 14 H 2.471788 4.215675 4.168955 2.160190 2.507836 15 C 2.794450 4.216952 3.324536 2.667731 3.320512 16 H 3.500331 5.031936 4.338338 2.704643 3.005743 17 C 3.325771 3.820306 2.794118 3.015245 3.811416 18 H 4.338357 4.340218 3.498091 3.360462 4.012558 19 C 2.749609 4.359457 2.749633 4.567587 5.437196 20 H 3.748559 5.419912 3.748675 5.519351 6.316157 21 H 2.274376 3.890813 2.274574 4.810701 5.766957 22 O 2.396833 4.559215 3.339084 3.783790 4.488715 23 O 3.339587 3.933413 2.396671 4.194791 5.095780 11 12 13 14 15 11 C 0.000000 12 H 1.085421 0.000000 13 H 2.160003 2.507848 0.000000 14 H 3.391414 4.291740 4.859759 0.000000 15 C 3.015711 3.812339 3.644253 2.539994 0.000000 16 H 3.363065 4.015241 4.429302 2.412354 1.073474 17 C 2.670453 3.323626 2.545517 3.641231 1.400064 18 H 2.704656 3.006678 2.415508 4.425434 2.263001 19 C 4.568888 5.439023 4.117445 4.113083 2.308893 20 H 5.520834 6.318300 4.980229 4.975243 3.034019 21 H 4.811558 5.768201 4.240095 4.237150 2.998920 22 O 4.195814 5.097222 4.465756 2.930417 1.412669 23 O 3.785472 4.490984 2.935738 4.462156 2.292943 16 17 18 19 20 16 H 0.000000 17 C 2.262690 0.000000 18 H 2.834405 1.073269 0.000000 19 C 3.230952 2.308593 3.231662 0.000000 20 H 3.785790 3.033466 3.787097 1.098198 0.000000 21 H 3.958697 2.998778 3.958670 1.097560 1.861091 22 O 2.060256 2.292818 3.294264 1.452314 2.076488 23 O 3.293532 1.412181 2.060510 1.452492 2.076566 21 22 23 21 H 0.000000 22 O 2.082923 0.000000 23 O 2.082914 2.330150 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 0.703066 0.768155 1.435231 2 6 0 1.094351 1.355493 0.103075 3 6 0 1.099903 -1.355597 0.100131 4 6 0 0.704642 -0.772777 1.432932 5 1 0 1.421002 1.139417 2.196235 6 1 0 -0.288912 1.156385 1.742100 7 1 0 1.421520 -1.144756 2.194599 8 1 0 -0.287272 -1.163949 1.736411 9 6 0 2.022334 0.705799 -0.702706 10 1 0 2.616122 1.252465 -1.428360 11 6 0 2.024690 -0.700604 -0.704444 12 1 0 2.620075 -1.243324 -1.431843 13 1 0 0.943190 -2.429806 0.006774 14 1 0 0.935659 2.429942 0.013456 15 6 0 -0.629444 0.701627 -0.993989 16 1 0 -0.367932 1.420209 -1.747380 17 6 0 -0.629656 -0.698432 -0.997298 18 1 0 -0.364637 -1.414190 -1.751860 19 6 0 -2.363573 -0.001835 0.358388 20 1 0 -3.404945 -0.001556 0.009702 21 1 0 -2.222447 -0.004238 1.446834 22 8 0 -1.699187 1.164599 -0.195905 23 8 0 -1.698224 -1.165545 -0.200918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999791 1.0966163 1.0219589 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2967725653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_TS_optTS_PM6_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000285 -0.000462 0.000100 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544089818652E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039774 0.000018985 -0.000133365 2 6 -0.001247669 -0.000104846 0.000416779 3 6 -0.001149227 0.000059058 0.000437484 4 6 0.000037282 0.000008186 -0.000119339 5 1 -0.000003749 -0.000014259 -0.000010123 6 1 0.000011129 -0.000011323 0.000018885 7 1 -0.000004122 0.000018716 -0.000013814 8 1 0.000011231 0.000007403 0.000019916 9 6 0.000238623 -0.001221378 0.000403461 10 1 0.000072838 -0.000000850 -0.000087823 11 6 0.000221235 0.001206604 0.000357799 12 1 0.000070399 -0.000001041 -0.000085293 13 1 0.000102232 -0.000074377 -0.000082732 14 1 0.000100967 0.000120537 -0.000073211 15 6 0.001038886 0.000766638 -0.000654889 16 1 -0.000059274 -0.000012956 0.000099112 17 6 0.000934253 -0.000826782 -0.000644553 18 1 -0.000065645 0.000049524 0.000137608 19 6 0.000017149 0.000001202 0.000027068 20 1 0.000012307 0.000001012 0.000011121 21 1 -0.000010315 -0.000000968 -0.000008163 22 8 -0.000177951 0.000016000 -0.000007482 23 8 -0.000190352 -0.000005084 -0.000008446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247669 RMS 0.000397341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894449 RMS 0.000135730 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06441 0.00191 0.00372 0.00477 0.00537 Eigenvalues --- 0.00856 0.00889 0.01093 0.01295 0.01461 Eigenvalues --- 0.01543 0.01872 0.01943 0.01957 0.02387 Eigenvalues --- 0.02640 0.02745 0.02849 0.03062 0.03334 Eigenvalues --- 0.03826 0.05171 0.05190 0.05285 0.05684 Eigenvalues --- 0.06188 0.06363 0.06691 0.06955 0.07483 Eigenvalues --- 0.07570 0.08540 0.08933 0.09152 0.10201 Eigenvalues --- 0.10245 0.10452 0.11438 0.13783 0.20095 Eigenvalues --- 0.22221 0.23293 0.23832 0.23971 0.24452 Eigenvalues --- 0.25046 0.25094 0.25146 0.25703 0.26534 Eigenvalues --- 0.26944 0.27616 0.28321 0.30809 0.31875 Eigenvalues --- 0.32809 0.34633 0.35917 0.37223 0.42099 Eigenvalues --- 0.52781 0.53837 0.61276 Eigenvectors required to have negative eigenvalues: R12 R7 D76 D70 D74 1 0.50863 0.47212 0.20782 0.20411 -0.18694 D72 D83 D79 A41 R8 1 -0.18156 -0.17323 0.15535 0.14928 0.14827 RFO step: Lambda0=2.778717274D-05 Lambda=-1.02687402D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200895 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84886 -0.00006 0.00000 -0.00001 0.00000 2.84885 R2 2.91194 0.00007 0.00000 0.00009 0.00009 2.91203 R3 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R4 2.09488 0.00002 0.00000 -0.00002 -0.00002 2.09486 R5 2.62702 -0.00054 0.00000 0.00112 0.00112 2.62814 R6 2.05942 -0.00014 0.00000 -0.00025 -0.00025 2.05916 R7 4.05414 0.00065 0.00000 -0.00732 -0.00732 4.04681 R8 4.45857 0.00026 0.00000 0.00169 0.00169 4.46026 R9 2.84858 -0.00008 0.00000 -0.00003 -0.00003 2.84855 R10 2.62637 -0.00050 0.00000 0.00125 0.00125 2.62762 R11 2.05902 -0.00005 0.00000 -0.00009 -0.00009 2.05893 R12 4.06515 0.00070 0.00000 -0.00919 -0.00919 4.05596 R13 4.46319 0.00023 0.00000 0.00077 0.00076 4.46395 R14 2.09787 0.00000 0.00000 -0.00001 -0.00001 2.09785 R15 2.09496 0.00002 0.00000 -0.00004 -0.00004 2.09492 R16 2.05103 0.00002 0.00000 -0.00007 -0.00007 2.05095 R17 2.65772 0.00089 0.00000 -0.00011 -0.00011 2.65761 R18 2.05115 0.00002 0.00000 -0.00009 -0.00009 2.05106 R19 4.55869 0.00009 0.00000 -0.00371 -0.00371 4.55498 R20 2.02857 -0.00010 0.00000 0.00002 0.00002 2.02859 R21 2.64574 -0.00044 0.00000 0.00134 0.00134 2.64708 R22 2.66956 -0.00010 0.00000 -0.00009 -0.00009 2.66947 R23 2.02819 -0.00011 0.00000 0.00009 0.00009 2.02827 R24 2.66864 -0.00011 0.00000 0.00007 0.00007 2.66870 R25 2.07529 0.00001 0.00000 0.00000 0.00000 2.07529 R26 2.07409 -0.00001 0.00000 0.00001 0.00001 2.07410 R27 2.74448 -0.00006 0.00000 -0.00006 -0.00006 2.74441 R28 2.74481 -0.00006 0.00000 -0.00012 -0.00012 2.74469 A1 1.96927 0.00004 0.00000 -0.00058 -0.00059 1.96868 A2 1.88347 -0.00003 0.00000 0.00015 0.00015 1.88363 A3 1.91816 0.00000 0.00000 0.00018 0.00018 1.91835 A4 1.91218 0.00002 0.00000 0.00002 0.00002 1.91220 A5 1.93001 -0.00004 0.00000 0.00029 0.00029 1.93030 A6 1.84608 0.00000 0.00000 -0.00003 -0.00003 1.84604 A7 2.09830 0.00002 0.00000 -0.00121 -0.00122 2.09708 A8 2.00312 0.00005 0.00000 0.00047 0.00048 2.00360 A9 1.69570 -0.00002 0.00000 0.00284 0.00285 1.69855 A10 2.14465 -0.00008 0.00000 0.00270 0.00270 2.14735 A11 2.10634 -0.00004 0.00000 -0.00009 -0.00009 2.10625 A12 1.66847 0.00001 0.00000 0.00173 0.00173 1.67020 A13 1.54273 0.00003 0.00000 0.00177 0.00178 1.54451 A14 1.71271 -0.00007 0.00000 -0.00259 -0.00259 1.71011 A15 2.09915 0.00003 0.00000 -0.00129 -0.00130 2.09785 A16 2.00339 0.00003 0.00000 0.00042 0.00043 2.00381 A17 1.69323 -0.00002 0.00000 0.00331 0.00332 1.69654 A18 2.14160 -0.00009 0.00000 0.00331 0.00331 2.14491 A19 2.10683 -0.00004 0.00000 -0.00023 -0.00023 2.10660 A20 1.66663 -0.00001 0.00000 0.00174 0.00174 1.66837 A21 1.54115 0.00003 0.00000 0.00171 0.00171 1.54286 A22 1.71311 -0.00003 0.00000 -0.00237 -0.00237 1.71074 A23 1.38897 -0.00002 0.00000 -0.00248 -0.00248 1.38648 A24 1.96950 0.00002 0.00000 -0.00072 -0.00072 1.96878 A25 1.91209 0.00003 0.00000 0.00009 0.00009 1.91218 A26 1.93000 -0.00003 0.00000 0.00029 0.00029 1.93029 A27 1.88362 -0.00002 0.00000 0.00014 0.00014 1.88376 A28 1.91795 0.00001 0.00000 0.00026 0.00026 1.91822 A29 1.84599 0.00000 0.00000 -0.00002 -0.00002 1.84597 A30 2.11454 0.00002 0.00000 0.00010 0.00009 2.11464 A31 2.05917 -0.00005 0.00000 -0.00094 -0.00094 2.05822 A32 2.09663 0.00003 0.00000 0.00042 0.00042 2.09705 A33 2.05946 -0.00005 0.00000 -0.00093 -0.00094 2.05853 A34 2.11450 0.00002 0.00000 0.00008 0.00008 2.11458 A35 2.09642 0.00002 0.00000 0.00043 0.00043 2.09686 A36 1.88190 0.00002 0.00000 -0.00037 -0.00037 1.88153 A37 1.79227 -0.00005 0.00000 -0.00114 -0.00114 1.79113 A38 2.30201 0.00012 0.00000 -0.00120 -0.00121 2.30080 A39 1.94077 -0.00006 0.00000 -0.00041 -0.00041 1.94036 A40 1.90599 0.00003 0.00000 -0.00025 -0.00025 1.90574 A41 1.47018 0.00018 0.00000 -0.00411 -0.00411 1.46607 A42 1.87985 0.00003 0.00000 0.00046 0.00046 1.88031 A43 1.79223 -0.00007 0.00000 -0.00163 -0.00163 1.79060 A44 2.30301 0.00016 0.00000 -0.00105 -0.00106 2.30195 A45 1.90663 0.00005 0.00000 -0.00037 -0.00037 1.90625 A46 1.94199 -0.00009 0.00000 -0.00091 -0.00092 1.94108 A47 2.02283 0.00000 0.00000 -0.00002 -0.00002 2.02281 A48 1.88853 0.00006 0.00000 0.00006 0.00006 1.88859 A49 1.88842 0.00005 0.00000 0.00007 0.00007 1.88850 A50 1.89803 0.00000 0.00000 -0.00006 -0.00006 1.89797 A51 1.89781 0.00001 0.00000 -0.00001 -0.00001 1.89780 A52 1.86184 -0.00012 0.00000 -0.00005 -0.00005 1.86179 A53 1.87425 0.00002 0.00000 0.00030 0.00030 1.87455 A54 1.87419 0.00002 0.00000 0.00032 0.00032 1.87451 D1 -0.58438 -0.00002 0.00000 -0.00478 -0.00478 -0.58916 D2 2.96183 -0.00010 0.00000 -0.00266 -0.00266 2.95917 D3 1.17442 -0.00001 0.00000 -0.00127 -0.00127 1.17314 D4 1.33111 -0.00002 0.00000 -0.00097 -0.00097 1.33014 D5 1.53076 0.00002 0.00000 -0.00501 -0.00501 1.52575 D6 -1.20621 -0.00006 0.00000 -0.00289 -0.00289 -1.20910 D7 -2.99362 0.00002 0.00000 -0.00151 -0.00151 -2.99514 D8 -2.83693 0.00002 0.00000 -0.00121 -0.00121 -2.83814 D9 -2.74724 0.00000 0.00000 -0.00487 -0.00487 -2.75211 D10 0.79898 -0.00007 0.00000 -0.00275 -0.00275 0.79622 D11 -0.98844 0.00001 0.00000 -0.00137 -0.00137 -0.98981 D12 -0.83174 0.00000 0.00000 -0.00107 -0.00107 -0.83281 D13 0.00214 0.00000 0.00000 -0.00033 -0.00033 0.00181 D14 2.10118 0.00000 0.00000 -0.00057 -0.00057 2.10061 D15 -2.15405 0.00000 0.00000 -0.00037 -0.00037 -2.15442 D16 -2.09661 -0.00001 0.00000 -0.00016 -0.00016 -2.09677 D17 0.00243 0.00000 0.00000 -0.00039 -0.00039 0.00203 D18 2.03038 0.00000 0.00000 -0.00020 -0.00020 2.03018 D19 2.15846 0.00000 0.00000 -0.00030 -0.00030 2.15816 D20 -2.02569 0.00000 0.00000 -0.00053 -0.00054 -2.02623 D21 0.00226 0.00000 0.00000 -0.00034 -0.00034 0.00192 D22 -2.70029 -0.00008 0.00000 0.00231 0.00231 -2.69798 D23 0.61272 -0.00001 0.00000 0.00505 0.00505 0.61777 D24 0.01265 0.00002 0.00000 0.00018 0.00018 0.01283 D25 -2.95752 0.00009 0.00000 0.00292 0.00292 -2.95461 D26 1.80874 -0.00007 0.00000 -0.00183 -0.00183 1.80691 D27 -1.16143 0.00000 0.00000 0.00091 0.00091 -1.16052 D28 1.35330 -0.00002 0.00000 -0.00177 -0.00177 1.35153 D29 -1.61688 0.00005 0.00000 0.00097 0.00097 -1.61591 D30 -1.10329 0.00003 0.00000 0.00030 0.00030 -1.10299 D31 0.90822 0.00006 0.00000 -0.00065 -0.00065 0.90757 D32 1.01677 0.00006 0.00000 -0.00004 -0.00004 1.01673 D33 3.02828 0.00008 0.00000 -0.00099 -0.00099 3.02729 D34 -3.13471 0.00001 0.00000 -0.00027 -0.00027 -3.13498 D35 -1.12319 0.00003 0.00000 -0.00122 -0.00122 -1.12441 D36 0.58067 0.00001 0.00000 0.00535 0.00535 0.58602 D37 -1.53461 -0.00002 0.00000 0.00560 0.00560 -1.52901 D38 2.74352 -0.00001 0.00000 0.00541 0.00541 2.74892 D39 -2.96131 0.00007 0.00000 0.00247 0.00246 -2.95884 D40 1.20659 0.00004 0.00000 0.00272 0.00272 1.20931 D41 -0.79846 0.00005 0.00000 0.00252 0.00252 -0.79594 D42 -1.17462 0.00004 0.00000 0.00155 0.00155 -1.17307 D43 2.99328 0.00000 0.00000 0.00180 0.00180 2.99508 D44 0.98822 0.00001 0.00000 0.00161 0.00161 0.98984 D45 -1.33068 0.00002 0.00000 0.00120 0.00120 -1.32948 D46 2.83722 -0.00001 0.00000 0.00145 0.00145 2.83867 D47 0.83216 0.00000 0.00000 0.00126 0.00126 0.83342 D48 -0.61046 0.00001 0.00000 -0.00541 -0.00541 -0.61587 D49 2.70223 0.00008 0.00000 -0.00268 -0.00268 2.69955 D50 2.95534 -0.00007 0.00000 -0.00249 -0.00249 2.95285 D51 -0.01516 0.00000 0.00000 0.00025 0.00025 -0.01491 D52 1.15982 -0.00002 0.00000 -0.00072 -0.00072 1.15911 D53 -1.81067 0.00005 0.00000 0.00201 0.00201 -1.80866 D54 1.61461 -0.00006 0.00000 -0.00066 -0.00066 1.61395 D55 -1.35589 0.00000 0.00000 0.00207 0.00207 -1.35382 D56 1.10360 -0.00002 0.00000 -0.00090 -0.00090 1.10270 D57 -0.90780 -0.00006 0.00000 0.00009 0.00009 -0.90771 D58 -1.01649 -0.00005 0.00000 -0.00055 -0.00055 -1.01704 D59 -3.02789 -0.00008 0.00000 0.00044 0.00044 -3.02745 D60 3.13482 0.00000 0.00000 -0.00023 -0.00023 3.13460 D61 1.12342 -0.00003 0.00000 0.00076 0.00076 1.12418 D62 -0.00079 -0.00001 0.00000 0.00010 0.00010 -0.00069 D63 2.97155 -0.00007 0.00000 -0.00264 -0.00264 2.96891 D64 -2.97279 0.00006 0.00000 0.00284 0.00284 -2.96995 D65 -0.00046 0.00000 0.00000 0.00010 0.00010 -0.00035 D66 -0.73517 -0.00003 0.00000 0.00125 0.00125 -0.73392 D67 -2.28920 0.00014 0.00000 -0.00363 -0.00363 -2.29283 D68 1.45842 -0.00006 0.00000 0.00020 0.00020 1.45862 D69 -0.00013 0.00000 0.00000 0.00036 0.00036 0.00022 D70 -1.79836 0.00016 0.00000 -0.00653 -0.00653 -1.80489 D71 1.93427 -0.00004 0.00000 -0.00149 -0.00149 1.93278 D72 1.80354 -0.00013 0.00000 0.00579 0.00579 1.80933 D73 0.00532 0.00002 0.00000 -0.00110 -0.00109 0.00422 D74 -2.54524 -0.00018 0.00000 0.00394 0.00394 -2.54130 D75 -1.93529 0.00003 0.00000 0.00198 0.00198 -1.93331 D76 2.54967 0.00019 0.00000 -0.00490 -0.00490 2.54477 D77 -0.00089 -0.00001 0.00000 0.00014 0.00014 -0.00075 D78 -1.95801 -0.00003 0.00000 0.00142 0.00142 -1.95658 D79 2.71198 0.00018 0.00000 -0.00292 -0.00292 2.70906 D80 0.03601 -0.00001 0.00000 0.00036 0.00036 0.03637 D81 1.95734 0.00005 0.00000 -0.00099 -0.00099 1.95635 D82 -0.03460 0.00003 0.00000 -0.00057 -0.00057 -0.03517 D83 -2.71537 -0.00021 0.00000 0.00345 0.00345 -2.71191 D84 -2.08442 0.00002 0.00000 -0.00079 -0.00079 -2.08521 D85 1.98794 -0.00002 0.00000 -0.00077 -0.00077 1.98718 D86 -0.05611 0.00004 0.00000 -0.00070 -0.00070 -0.05681 D87 2.08396 -0.00002 0.00000 0.00086 0.00086 2.08483 D88 -1.98862 0.00001 0.00000 0.00088 0.00088 -1.98774 D89 0.05559 -0.00005 0.00000 0.00078 0.00078 0.05636 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.010612 0.001800 NO RMS Displacement 0.002009 0.001200 NO Predicted change in Energy= 8.765305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114122 1.128594 0.010319 2 6 0 0.719101 0.535939 -1.318372 3 6 0 0.710465 3.245206 -1.332944 4 6 0 1.110548 2.669546 0.001511 5 1 0 0.399059 0.759615 0.775123 6 1 0 2.107480 0.742633 0.315543 7 1 0 0.395301 3.043912 0.763531 8 1 0 2.102713 3.063562 0.300379 9 6 0 -0.217039 1.180222 -2.120078 10 1 0 -0.813924 0.629387 -2.839956 11 6 0 -0.221061 2.586541 -2.127828 12 1 0 -0.820905 3.125833 -2.854042 13 1 0 0.867366 4.318707 -1.433324 14 1 0 0.880922 -0.538073 -1.405968 15 6 0 2.431907 1.186157 -2.427180 16 1 0 2.170706 0.464886 -3.178118 17 6 0 2.429664 2.586898 -2.436428 18 1 0 2.163295 3.298164 -3.194817 19 6 0 4.170919 1.898596 -1.085491 20 1 0 5.210919 1.898526 -1.438248 21 1 0 4.034067 1.905387 0.003487 22 8 0 3.506237 0.728765 -1.632127 23 8 0 3.501412 3.058741 -1.647073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507548 0.000000 3 C 2.539162 2.709320 0.000000 4 C 1.540981 2.539213 1.507389 0.000000 5 H 1.110129 2.129596 3.274001 2.180029 0.000000 6 H 1.108552 2.154065 3.306362 2.192141 1.769239 7 H 2.180017 3.275530 2.129567 1.110137 2.284329 8 H 2.192156 3.305090 2.153856 1.108585 2.904478 9 C 2.512617 1.390751 2.396665 2.912338 2.989761 10 H 3.477159 2.161970 3.381916 3.992465 3.815375 11 C 2.912043 2.396683 1.390475 2.512799 3.485589 12 H 3.992225 3.381930 2.161732 3.477484 4.500904 13 H 3.510244 3.787417 1.089540 2.199460 4.214699 14 H 2.199553 1.089661 3.787822 3.510349 2.583282 15 C 2.771511 2.141482 2.898344 3.137669 3.816956 16 H 3.423888 2.360267 3.642410 4.011795 4.342086 17 C 3.137495 2.895256 2.146321 2.773165 4.216205 18 H 4.010074 3.638218 2.362222 3.423441 5.031618 19 C 3.337321 3.718349 3.721469 3.337934 4.357304 20 H 4.413036 4.695471 4.698800 4.413662 5.417576 21 H 3.021512 3.822525 3.824591 3.021738 3.888637 22 O 2.929113 2.811361 3.773371 3.489230 3.930695 23 O 3.488777 3.770123 2.814752 2.930107 4.558246 6 7 8 9 10 6 H 0.000000 7 H 2.903125 0.000000 8 H 2.320983 1.769223 0.000000 9 C 3.395161 3.487621 3.845365 0.000000 10 H 4.301697 4.503030 4.928862 1.085318 0.000000 11 C 3.846058 2.991496 3.394652 1.406347 2.165425 12 H 4.929640 3.817422 4.301371 2.165355 2.496495 13 H 4.169499 2.583432 2.471275 3.390819 4.291437 14 H 2.471489 4.215825 4.168474 2.160557 2.508343 15 C 2.797229 4.216593 3.327551 2.666695 3.319005 16 H 3.505254 5.033889 4.342543 2.707855 3.008227 17 C 3.328432 3.819324 2.797180 3.013943 3.809928 18 H 4.342405 4.342691 3.503585 3.362548 4.013991 19 C 2.748986 4.357284 2.748683 4.565151 5.434860 20 H 3.747426 5.417556 3.747143 5.517570 6.314604 21 H 2.271808 3.887740 2.271484 4.807004 5.763363 22 O 2.397942 4.558180 3.340020 3.782154 4.486927 23 O 3.340548 3.931813 2.397697 4.192784 5.093805 11 12 13 14 15 11 C 0.000000 12 H 1.085374 0.000000 13 H 2.160418 2.508316 0.000000 14 H 3.390968 4.291543 4.856876 0.000000 15 C 3.014785 3.811212 3.639836 2.534048 0.000000 16 H 3.365276 4.016889 4.426617 2.410391 1.073483 17 C 2.668629 3.321303 2.538928 3.636743 1.400773 18 H 2.707402 3.008533 2.413254 4.422802 2.263182 19 C 4.566095 5.436193 4.109913 4.106598 2.309082 20 H 5.518631 6.316142 4.972298 4.968595 3.034528 21 H 4.807555 5.764175 4.232792 4.230767 2.998725 22 O 4.194019 5.095406 4.459915 2.923749 1.412622 23 O 3.782975 4.488173 2.927695 4.456700 2.293246 16 17 18 19 20 16 H 0.000000 17 C 2.262764 0.000000 18 H 2.833337 1.073316 0.000000 19 C 3.230397 2.308843 3.230883 0.000000 20 H 3.784886 3.034072 3.785833 1.098197 0.000000 21 H 3.958506 2.998625 3.958379 1.097565 1.861083 22 O 2.059942 2.293156 3.293524 1.452280 2.076504 23 O 3.292865 1.412218 2.059950 1.452429 2.076565 21 22 23 21 H 0.000000 22 O 2.082853 0.000000 23 O 2.082857 2.330028 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 0.702427 0.768283 1.435560 2 6 0 1.091400 1.354602 0.102281 3 6 0 1.095967 -1.354713 0.099388 4 6 0 0.703683 -0.772696 1.433401 5 1 0 1.422004 1.139492 2.195032 6 1 0 -0.288760 1.157045 1.744270 7 1 0 1.422335 -1.144837 2.193306 8 1 0 -0.287492 -1.163932 1.739125 9 6 0 2.022403 0.705462 -0.701485 10 1 0 2.616344 1.252289 -1.426834 11 6 0 2.024313 -0.700882 -0.703170 12 1 0 2.619573 -1.244202 -1.430153 13 1 0 0.936964 -2.428401 0.004471 14 1 0 0.930708 2.428467 0.010880 15 6 0 -0.628111 0.702164 -0.994784 16 1 0 -0.369759 1.419793 -1.750184 17 6 0 -0.627981 -0.698606 -0.997982 18 1 0 -0.366610 -1.413539 -1.754661 19 6 0 -2.361164 -0.001871 0.358997 20 1 0 -3.402985 -0.001768 0.011654 21 1 0 -2.218656 -0.004163 1.447268 22 8 0 -1.697613 1.164592 -0.196144 23 8 0 -1.696299 -1.165431 -0.201032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001327 1.0980397 1.0234156 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3804088673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_TS_optTS_PM6_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000071 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543283772504E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017032 0.000005681 -0.000004070 2 6 0.000154615 -0.000081617 0.000055648 3 6 0.000206510 0.000061226 0.000046671 4 6 -0.000017747 0.000000469 0.000002330 5 1 0.000007185 -0.000004648 0.000004514 6 1 0.000004601 0.000005625 -0.000005582 7 1 0.000006890 0.000005473 0.000003146 8 1 0.000004861 -0.000006671 -0.000004647 9 6 -0.000085211 0.000163182 -0.000113458 10 1 -0.000014606 -0.000003532 0.000011260 11 6 -0.000100757 -0.000176658 -0.000126510 12 1 -0.000015737 0.000003090 0.000011751 13 1 -0.000017947 0.000007005 0.000010585 14 1 -0.000026208 0.000003638 0.000024108 15 6 -0.000063425 -0.000215219 0.000082822 16 1 0.000011632 0.000007657 -0.000052436 17 6 -0.000093880 0.000221609 0.000098471 18 1 -0.000008520 0.000000745 -0.000036529 19 6 0.000006234 0.000002967 0.000006762 20 1 0.000001426 -0.000000017 0.000002444 21 1 -0.000002839 -0.000000047 -0.000001863 22 8 0.000022039 0.000003256 -0.000011609 23 8 0.000037915 -0.000003215 -0.000003811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221609 RMS 0.000068236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188237 RMS 0.000026237 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07105 0.00190 0.00368 0.00474 0.00526 Eigenvalues --- 0.00834 0.00872 0.01098 0.01295 0.01495 Eigenvalues --- 0.01617 0.01869 0.01942 0.01954 0.02385 Eigenvalues --- 0.02640 0.02757 0.02889 0.03075 0.03364 Eigenvalues --- 0.03838 0.05168 0.05175 0.05283 0.05684 Eigenvalues --- 0.06188 0.06363 0.06692 0.06952 0.07485 Eigenvalues --- 0.07611 0.08540 0.08933 0.09158 0.10201 Eigenvalues --- 0.10248 0.10452 0.11436 0.13782 0.20097 Eigenvalues --- 0.22225 0.23289 0.23832 0.23969 0.24455 Eigenvalues --- 0.25046 0.25094 0.25146 0.25702 0.26535 Eigenvalues --- 0.26944 0.27615 0.28320 0.30815 0.31874 Eigenvalues --- 0.32809 0.34632 0.35987 0.37210 0.42128 Eigenvalues --- 0.52781 0.53834 0.61184 Eigenvectors required to have negative eigenvalues: R12 R7 D76 D70 D74 1 0.51099 0.46490 0.20752 0.20519 -0.18574 D72 D83 D79 A41 R8 1 -0.18133 -0.17406 0.15525 0.15215 0.13750 RFO step: Lambda0=3.356813608D-07 Lambda=-4.74042860D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033178 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84885 0.00000 0.00000 -0.00009 -0.00009 2.84876 R2 2.91203 0.00001 0.00000 -0.00002 -0.00002 2.91202 R3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R4 2.09486 0.00000 0.00000 0.00004 0.00004 2.09490 R5 2.62814 0.00017 0.00000 0.00002 0.00002 2.62816 R6 2.05916 0.00000 0.00000 -0.00009 -0.00009 2.05907 R7 4.04681 -0.00005 0.00000 0.00215 0.00215 4.04896 R8 4.46026 -0.00001 0.00000 0.00133 0.00133 4.46159 R9 2.84855 0.00000 0.00000 -0.00005 -0.00005 2.84851 R10 2.62762 0.00019 0.00000 0.00015 0.00015 2.62776 R11 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R12 4.05596 -0.00007 0.00000 -0.00013 -0.00013 4.05583 R13 4.46395 -0.00002 0.00000 -0.00031 -0.00031 4.46365 R14 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 R15 2.09492 0.00000 0.00000 0.00003 0.00003 2.09495 R16 2.05095 0.00000 0.00000 0.00001 0.00001 2.05097 R17 2.65761 -0.00008 0.00000 0.00001 0.00001 2.65762 R18 2.05106 0.00000 0.00000 -0.00001 -0.00001 2.05105 R19 4.55498 0.00001 0.00000 0.00263 0.00263 4.55761 R20 2.02859 0.00003 0.00000 0.00002 0.00002 2.02861 R21 2.64708 0.00016 0.00000 0.00013 0.00013 2.64721 R22 2.66947 0.00001 0.00000 -0.00015 -0.00015 2.66932 R23 2.02827 0.00003 0.00000 0.00007 0.00007 2.02835 R24 2.66870 0.00002 0.00000 0.00002 0.00002 2.66873 R25 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07528 R26 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R27 2.74441 0.00002 0.00000 0.00006 0.00006 2.74447 R28 2.74469 0.00002 0.00000 -0.00001 -0.00001 2.74468 A1 1.96868 0.00001 0.00000 0.00014 0.00014 1.96882 A2 1.88363 0.00000 0.00000 0.00005 0.00005 1.88368 A3 1.91835 -0.00001 0.00000 -0.00008 -0.00008 1.91826 A4 1.91220 -0.00001 0.00000 0.00003 0.00003 1.91224 A5 1.93030 0.00000 0.00000 -0.00009 -0.00009 1.93021 A6 1.84604 0.00000 0.00000 -0.00006 -0.00006 1.84598 A7 2.09708 -0.00001 0.00000 0.00022 0.00022 2.09730 A8 2.00360 0.00000 0.00000 0.00000 0.00000 2.00360 A9 1.69855 -0.00001 0.00000 -0.00059 -0.00059 1.69795 A10 2.14735 0.00000 0.00000 -0.00066 -0.00066 2.14669 A11 2.10625 0.00000 0.00000 0.00001 0.00001 2.10626 A12 1.67020 0.00001 0.00000 -0.00044 -0.00044 1.66976 A13 1.54451 0.00000 0.00000 -0.00056 -0.00056 1.54394 A14 1.71011 0.00001 0.00000 0.00050 0.00050 1.71061 A15 2.09785 -0.00001 0.00000 0.00004 0.00004 2.09789 A16 2.00381 0.00000 0.00000 0.00001 0.00001 2.00382 A17 1.69654 -0.00001 0.00000 -0.00011 -0.00011 1.69644 A18 2.14491 0.00001 0.00000 -0.00006 -0.00006 2.14485 A19 2.10660 0.00000 0.00000 -0.00009 -0.00009 2.10651 A20 1.66837 0.00001 0.00000 0.00009 0.00009 1.66846 A21 1.54286 0.00000 0.00000 0.00005 0.00005 1.54291 A22 1.71074 0.00000 0.00000 0.00011 0.00011 1.71085 A23 1.38648 0.00000 0.00000 0.00007 0.00007 1.38656 A24 1.96878 0.00001 0.00000 0.00008 0.00008 1.96886 A25 1.91218 -0.00001 0.00000 0.00005 0.00005 1.91223 A26 1.93029 0.00000 0.00000 -0.00010 -0.00010 1.93019 A27 1.88376 0.00000 0.00000 0.00001 0.00001 1.88378 A28 1.91822 -0.00001 0.00000 -0.00002 -0.00002 1.91819 A29 1.84597 0.00000 0.00000 -0.00003 -0.00003 1.84594 A30 2.11464 0.00000 0.00000 -0.00005 -0.00005 2.11458 A31 2.05822 0.00000 0.00000 0.00012 0.00012 2.05835 A32 2.09705 0.00000 0.00000 0.00000 0.00000 2.09705 A33 2.05853 0.00000 0.00000 0.00005 0.00005 2.05858 A34 2.11458 0.00000 0.00000 -0.00004 -0.00004 2.11454 A35 2.09686 0.00000 0.00000 0.00004 0.00004 2.09690 A36 1.88153 -0.00001 0.00000 -0.00015 -0.00015 1.88138 A37 1.79113 0.00002 0.00000 0.00021 0.00021 1.79134 A38 2.30080 -0.00001 0.00000 -0.00013 -0.00013 2.30067 A39 1.94036 0.00002 0.00000 0.00028 0.00028 1.94064 A40 1.90574 -0.00002 0.00000 0.00005 0.00005 1.90579 A41 1.46607 -0.00002 0.00000 0.00019 0.00019 1.46626 A42 1.88031 -0.00001 0.00000 0.00009 0.00009 1.88040 A43 1.79060 0.00002 0.00000 0.00047 0.00047 1.79107 A44 2.30195 -0.00002 0.00000 -0.00021 -0.00021 2.30174 A45 1.90625 -0.00002 0.00000 -0.00007 -0.00007 1.90618 A46 1.94108 0.00003 0.00000 0.00009 0.00009 1.94116 A47 2.02281 0.00000 0.00000 0.00001 0.00001 2.02283 A48 1.88859 -0.00001 0.00000 0.00000 0.00000 1.88859 A49 1.88850 -0.00001 0.00000 0.00002 0.00002 1.88852 A50 1.89797 0.00000 0.00000 -0.00004 -0.00004 1.89794 A51 1.89780 -0.00001 0.00000 0.00000 0.00000 1.89780 A52 1.86179 0.00003 0.00000 -0.00001 -0.00001 1.86179 A53 1.87455 0.00001 0.00000 -0.00001 -0.00001 1.87454 A54 1.87451 0.00000 0.00000 0.00000 0.00000 1.87451 D1 -0.58916 0.00000 0.00000 0.00102 0.00102 -0.58814 D2 2.95917 0.00001 0.00000 0.00045 0.00045 2.95962 D3 1.17314 0.00000 0.00000 0.00018 0.00018 1.17333 D4 1.33014 0.00000 0.00000 -0.00017 -0.00017 1.32997 D5 1.52575 0.00000 0.00000 0.00118 0.00118 1.52693 D6 -1.20910 0.00001 0.00000 0.00061 0.00061 -1.20849 D7 -2.99514 0.00001 0.00000 0.00035 0.00035 -2.99479 D8 -2.83814 0.00000 0.00000 -0.00001 -0.00001 -2.83814 D9 -2.75211 0.00000 0.00000 0.00110 0.00110 -2.75101 D10 0.79622 0.00001 0.00000 0.00053 0.00053 0.79675 D11 -0.98981 0.00000 0.00000 0.00027 0.00027 -0.98954 D12 -0.83281 0.00000 0.00000 -0.00009 -0.00009 -0.83290 D13 0.00181 0.00000 0.00000 -0.00052 -0.00052 0.00129 D14 2.10061 0.00000 0.00000 -0.00042 -0.00042 2.10019 D15 -2.15442 0.00000 0.00000 -0.00048 -0.00048 -2.15490 D16 -2.09677 0.00000 0.00000 -0.00070 -0.00070 -2.09747 D17 0.00203 0.00000 0.00000 -0.00060 -0.00060 0.00143 D18 2.03018 0.00000 0.00000 -0.00066 -0.00066 2.02952 D19 2.15816 0.00000 0.00000 -0.00060 -0.00060 2.15756 D20 -2.02623 0.00000 0.00000 -0.00050 -0.00050 -2.02672 D21 0.00192 0.00000 0.00000 -0.00055 -0.00055 0.00137 D22 -2.69798 0.00000 0.00000 -0.00038 -0.00038 -2.69836 D23 0.61777 -0.00001 0.00000 -0.00085 -0.00085 0.61692 D24 0.01283 0.00000 0.00000 0.00022 0.00022 0.01305 D25 -2.95461 -0.00002 0.00000 -0.00025 -0.00025 -2.95485 D26 1.80691 0.00001 0.00000 0.00054 0.00054 1.80745 D27 -1.16052 0.00000 0.00000 0.00007 0.00007 -1.16045 D28 1.35153 0.00001 0.00000 0.00074 0.00074 1.35227 D29 -1.61591 -0.00001 0.00000 0.00027 0.00027 -1.61564 D30 -1.10299 0.00001 0.00000 0.00015 0.00015 -1.10284 D31 0.90757 0.00000 0.00000 0.00024 0.00024 0.90782 D32 1.01673 0.00000 0.00000 0.00017 0.00017 1.01690 D33 3.02729 -0.00001 0.00000 0.00026 0.00026 3.02756 D34 -3.13498 0.00001 0.00000 0.00018 0.00018 -3.13480 D35 -1.12441 -0.00001 0.00000 0.00027 0.00027 -1.12414 D36 0.58602 0.00000 0.00000 -0.00012 -0.00012 0.58590 D37 -1.52901 0.00000 0.00000 -0.00025 -0.00025 -1.52926 D38 2.74892 0.00000 0.00000 -0.00021 -0.00021 2.74872 D39 -2.95884 -0.00001 0.00000 -0.00025 -0.00025 -2.95910 D40 1.20931 -0.00001 0.00000 -0.00038 -0.00038 1.20893 D41 -0.79594 -0.00001 0.00000 -0.00034 -0.00034 -0.79628 D42 -1.17307 -0.00001 0.00000 -0.00018 -0.00018 -1.17325 D43 2.99508 -0.00001 0.00000 -0.00030 -0.00030 2.99478 D44 0.98984 -0.00001 0.00000 -0.00026 -0.00026 0.98957 D45 -1.32948 0.00000 0.00000 -0.00018 -0.00018 -1.32966 D46 2.83867 0.00000 0.00000 -0.00030 -0.00030 2.83837 D47 0.83342 0.00000 0.00000 -0.00026 -0.00026 0.83316 D48 -0.61587 0.00001 0.00000 0.00036 0.00036 -0.61551 D49 2.69955 -0.00001 0.00000 -0.00001 -0.00001 2.69954 D50 2.95285 0.00001 0.00000 0.00047 0.00047 2.95332 D51 -0.01491 0.00000 0.00000 0.00010 0.00010 -0.01481 D52 1.15911 0.00001 0.00000 0.00030 0.00030 1.15941 D53 -1.80866 -0.00001 0.00000 -0.00007 -0.00007 -1.80873 D54 1.61395 0.00001 0.00000 0.00034 0.00034 1.61429 D55 -1.35382 0.00000 0.00000 -0.00003 -0.00003 -1.35385 D56 1.10270 -0.00001 0.00000 0.00023 0.00023 1.10293 D57 -0.90771 0.00001 0.00000 0.00006 0.00006 -0.90765 D58 -1.01704 0.00000 0.00000 0.00019 0.00019 -1.01685 D59 -3.02745 0.00001 0.00000 0.00003 0.00003 -3.02743 D60 3.13460 -0.00001 0.00000 0.00024 0.00024 3.13484 D61 1.12418 0.00001 0.00000 0.00007 0.00007 1.12426 D62 -0.00069 0.00000 0.00000 0.00015 0.00015 -0.00054 D63 2.96891 0.00002 0.00000 0.00051 0.00051 2.96942 D64 -2.96995 -0.00001 0.00000 -0.00031 -0.00031 -2.97026 D65 -0.00035 0.00000 0.00000 0.00005 0.00005 -0.00030 D66 -0.73392 -0.00001 0.00000 -0.00041 -0.00041 -0.73433 D67 -2.29283 0.00000 0.00000 0.00065 0.00065 -2.29218 D68 1.45862 0.00002 0.00000 0.00020 0.00020 1.45882 D69 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D70 -1.80489 -0.00001 0.00000 -0.00003 -0.00003 -1.80491 D71 1.93278 0.00001 0.00000 0.00033 0.00033 1.93311 D72 1.80933 0.00000 0.00000 -0.00091 -0.00091 1.80842 D73 0.00422 0.00000 0.00000 -0.00072 -0.00072 0.00351 D74 -2.54130 0.00002 0.00000 -0.00036 -0.00036 -2.54165 D75 -1.93331 -0.00001 0.00000 -0.00041 -0.00041 -1.93372 D76 2.54477 -0.00002 0.00000 -0.00022 -0.00022 2.54455 D77 -0.00075 0.00000 0.00000 0.00014 0.00014 -0.00061 D78 -1.95658 0.00001 0.00000 0.00032 0.00032 -1.95626 D79 2.70906 -0.00002 0.00000 0.00053 0.00053 2.70958 D80 0.03637 0.00000 0.00000 0.00027 0.00027 0.03664 D81 1.95635 -0.00001 0.00000 -0.00020 -0.00020 1.95615 D82 -0.03517 -0.00001 0.00000 -0.00050 -0.00050 -0.03567 D83 -2.71191 0.00002 0.00000 -0.00012 -0.00012 -2.71203 D84 -2.08521 -0.00001 0.00000 -0.00059 -0.00059 -2.08580 D85 1.98718 0.00000 0.00000 -0.00058 -0.00058 1.98659 D86 -0.05681 -0.00001 0.00000 -0.00056 -0.00056 -0.05738 D87 2.08483 0.00001 0.00000 0.00066 0.00066 2.08549 D88 -1.98774 0.00000 0.00000 0.00070 0.00070 -1.98704 D89 0.05636 0.00001 0.00000 0.00065 0.00065 0.05701 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001881 0.001800 NO RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-6.918014D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114116 1.128576 0.010296 2 6 0 0.718481 0.535645 -1.318035 3 6 0 0.710410 3.245174 -1.333049 4 6 0 1.110478 2.669518 0.001386 5 1 0 0.399602 0.759586 0.775608 6 1 0 2.107720 0.742760 0.314982 7 1 0 0.395297 3.043960 0.763428 8 1 0 2.102684 3.063501 0.300214 9 6 0 -0.217198 1.180100 -2.120157 10 1 0 -0.814202 0.629243 -2.839930 11 6 0 -0.221029 2.586426 -2.128099 12 1 0 -0.820861 3.125734 -2.854302 13 1 0 0.867058 4.318719 -1.433339 14 1 0 0.879926 -0.538400 -1.405337 15 6 0 2.432238 1.186344 -2.427289 16 1 0 2.170576 0.465323 -3.178320 17 6 0 2.429846 2.587156 -2.436199 18 1 0 2.163378 3.298431 -3.194600 19 6 0 4.171142 1.898583 -1.085441 20 1 0 5.211275 1.898591 -1.437784 21 1 0 4.033842 1.905120 0.003485 22 8 0 3.506668 0.728833 -1.632583 23 8 0 3.501826 3.058826 -1.647035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507500 0.000000 3 C 2.539202 2.709583 0.000000 4 C 1.540972 2.539281 1.507365 0.000000 5 H 1.110129 2.129594 3.274321 2.180047 0.000000 6 H 1.108574 2.153979 3.306140 2.192084 1.769217 7 H 2.180048 3.275451 2.129554 1.110135 2.284410 8 H 2.192089 3.305269 2.153828 1.108599 2.904223 9 C 2.512744 1.390762 2.396775 2.912393 2.990439 10 H 3.477288 2.161953 3.382045 3.992516 3.816073 11 C 2.912160 2.396787 1.390552 2.512871 3.486264 12 H 3.992331 3.382049 2.161774 3.477522 4.501603 13 H 3.510290 3.787746 1.089539 2.199444 4.214900 14 H 2.199471 1.089614 3.788060 3.510379 2.583021 15 C 2.771751 2.142619 2.898419 3.137724 3.817365 16 H 3.423928 2.360971 3.642071 4.011584 4.342405 17 C 3.137506 2.896163 2.146250 2.772965 4.216350 18 H 4.010060 3.638985 2.362059 3.423223 5.031817 19 C 3.337508 3.719217 3.721732 3.338143 4.357217 20 H 4.413227 4.696505 4.699154 4.413850 5.417438 21 H 3.021236 3.822760 3.824561 3.021649 3.887946 22 O 2.929702 2.812517 3.773693 3.489676 3.931182 23 O 3.489093 3.771166 2.815193 2.930426 4.558453 6 7 8 9 10 6 H 0.000000 7 H 2.903278 0.000000 8 H 2.320794 1.769215 0.000000 9 C 3.395057 3.487719 3.845418 0.000000 10 H 4.301625 4.503102 4.928928 1.085325 0.000000 11 C 3.845884 2.991676 3.394694 1.406354 2.165438 12 H 4.929454 3.817551 4.301390 2.165380 2.496541 13 H 4.169335 2.583284 2.471346 3.390908 4.291545 14 H 2.471507 4.215651 4.168660 2.160531 2.508290 15 C 2.796807 4.216698 3.327400 2.667185 3.319639 16 H 3.504865 5.033722 4.342272 2.707781 3.008367 17 C 3.327846 3.819120 2.796765 3.014387 3.810546 18 H 4.341857 4.342448 3.503227 3.362870 4.014515 19 C 2.748604 4.357433 2.748744 4.565565 5.435357 20 H 3.747024 5.417643 3.747131 5.518168 6.315349 21 H 2.271136 3.887606 2.271401 4.806958 5.763367 22 O 2.397970 4.558653 3.340292 3.782664 4.487485 23 O 3.340240 3.932058 2.397790 4.193398 5.094503 11 12 13 14 15 11 C 0.000000 12 H 1.085367 0.000000 13 H 2.160431 2.508270 0.000000 14 H 3.391022 4.291627 4.857217 0.000000 15 C 3.014891 3.811329 3.639986 2.535507 0.000000 16 H 3.364791 4.016400 4.426373 2.411785 1.073492 17 C 2.668720 3.321441 2.538966 3.637860 1.400842 18 H 2.707355 3.008539 2.413187 4.423798 2.263176 19 C 4.566337 5.436439 4.110361 4.107715 2.309032 20 H 5.519020 6.316571 4.972853 4.969966 3.034710 21 H 4.807469 5.764112 4.233018 4.231165 2.998406 22 O 4.194272 5.095610 4.460328 2.925285 1.412542 23 O 3.783415 4.488606 2.928310 4.457893 2.293252 16 17 18 19 20 16 H 0.000000 17 C 2.262772 0.000000 18 H 2.833164 1.073354 0.000000 19 C 3.230579 2.308851 3.230982 0.000000 20 H 3.785443 3.034354 3.786243 1.098190 0.000000 21 H 3.958365 2.998339 3.958244 1.097567 1.861088 22 O 2.060068 2.293187 3.293503 1.452310 2.076527 23 O 3.292919 1.412230 2.060050 1.452425 2.076572 21 22 23 21 H 0.000000 22 O 2.082855 0.000000 23 O 2.082857 2.330043 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 0.702646 0.768588 1.435353 2 6 0 1.092289 1.354765 0.102262 3 6 0 1.095887 -1.354815 0.099663 4 6 0 0.703738 -0.772383 1.433508 5 1 0 1.421751 1.139909 2.195217 6 1 0 -0.288724 1.157432 1.743447 7 1 0 1.422288 -1.144501 2.193518 8 1 0 -0.287528 -1.163357 1.739322 9 6 0 2.022713 0.705097 -0.701766 10 1 0 2.616836 1.251662 -1.427172 11 6 0 2.024222 -0.701255 -0.703262 12 1 0 2.619372 -1.244877 -1.430101 13 1 0 0.936976 -2.428549 0.005128 14 1 0 0.932131 2.428662 0.010867 15 6 0 -0.628300 0.701804 -0.995023 16 1 0 -0.369401 1.418939 -1.750717 17 6 0 -0.628226 -0.699036 -0.997506 18 1 0 -0.366882 -1.414222 -1.754010 19 6 0 -2.361315 -0.001408 0.359149 20 1 0 -3.403275 -0.001321 0.012248 21 1 0 -2.218331 -0.003174 1.447362 22 8 0 -1.697816 1.164724 -0.196828 23 8 0 -1.696827 -1.165316 -0.200593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000472 1.0978115 1.0231954 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3655974626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_TS_optTS_PM6_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000145 -0.000018 0.000067 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543293964051E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001524 0.000002703 -0.000001824 2 6 -0.000004142 -0.000009875 0.000009458 3 6 0.000039596 0.000008375 -0.000002767 4 6 -0.000001552 -0.000001499 0.000004461 5 1 0.000002041 -0.000002524 0.000001039 6 1 0.000001400 0.000002454 -0.000001588 7 1 0.000002762 0.000002414 0.000001320 8 1 0.000001489 -0.000002761 -0.000001904 9 6 0.000003072 0.000032638 -0.000011106 10 1 -0.000002075 -0.000000033 0.000001798 11 6 -0.000009521 -0.000041774 -0.000024961 12 1 -0.000002883 0.000000081 0.000002849 13 1 -0.000007724 0.000004767 0.000005125 14 1 -0.000002928 -0.000001118 0.000003741 15 6 0.000008146 -0.000026016 -0.000002937 16 1 -0.000002314 0.000000964 -0.000002157 17 6 -0.000022888 0.000027722 0.000021717 18 1 -0.000006699 -0.000000523 -0.000005967 19 6 -0.000000441 0.000002682 0.000003168 20 1 -0.000000221 0.000000046 -0.000000405 21 1 0.000000250 -0.000000129 0.000000088 22 8 -0.000003196 -0.000000149 -0.000003721 23 8 0.000009353 0.000001554 0.000004572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041774 RMS 0.000011106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028488 RMS 0.000004098 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06827 0.00154 0.00310 0.00459 0.00571 Eigenvalues --- 0.00743 0.00865 0.01091 0.01312 0.01467 Eigenvalues --- 0.01666 0.01866 0.01941 0.01952 0.02377 Eigenvalues --- 0.02640 0.02757 0.02918 0.03085 0.03333 Eigenvalues --- 0.03837 0.05159 0.05173 0.05281 0.05683 Eigenvalues --- 0.06188 0.06362 0.06691 0.06949 0.07485 Eigenvalues --- 0.07550 0.08540 0.08932 0.09154 0.10200 Eigenvalues --- 0.10249 0.10452 0.11435 0.13782 0.20095 Eigenvalues --- 0.22213 0.23288 0.23832 0.23970 0.24447 Eigenvalues --- 0.25046 0.25094 0.25146 0.25703 0.26536 Eigenvalues --- 0.26944 0.27616 0.28320 0.30817 0.31872 Eigenvalues --- 0.32809 0.34632 0.35934 0.37198 0.42132 Eigenvalues --- 0.52781 0.53831 0.61035 Eigenvectors required to have negative eigenvalues: R12 R7 D70 D76 D74 1 0.52098 0.45060 0.21414 0.21389 -0.18419 D72 D83 A41 D79 R13 1 -0.17901 -0.17417 0.15513 0.15146 0.13911 RFO step: Lambda0=5.444192125D-09 Lambda=-8.96608645D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030480 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84876 0.00000 0.00000 -0.00007 -0.00007 2.84870 R2 2.91202 0.00000 0.00000 -0.00001 -0.00001 2.91200 R3 2.09784 0.00000 0.00000 -0.00001 -0.00001 2.09783 R4 2.09490 0.00000 0.00000 0.00003 0.00003 2.09493 R5 2.62816 0.00001 0.00000 -0.00008 -0.00008 2.62808 R6 2.05907 0.00000 0.00000 -0.00003 -0.00003 2.05904 R7 4.04896 0.00000 0.00000 0.00197 0.00197 4.05093 R8 4.46159 0.00000 0.00000 0.00061 0.00061 4.46220 R9 2.84851 0.00000 0.00000 0.00006 0.00006 2.84857 R10 2.62776 0.00003 0.00000 0.00012 0.00012 2.62788 R11 2.05893 0.00000 0.00000 0.00004 0.00004 2.05897 R12 4.05583 -0.00002 0.00000 -0.00172 -0.00172 4.05410 R13 4.46365 -0.00001 0.00000 -0.00058 -0.00058 4.46307 R14 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R15 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 R16 2.05097 0.00000 0.00000 0.00003 0.00003 2.05099 R17 2.65762 -0.00002 0.00000 -0.00007 -0.00007 2.65755 R18 2.05105 0.00000 0.00000 -0.00002 -0.00002 2.05103 R19 4.55761 0.00000 0.00000 0.00136 0.00136 4.55897 R20 2.02861 0.00000 0.00000 -0.00005 -0.00005 2.02856 R21 2.64721 0.00002 0.00000 0.00005 0.00005 2.64726 R22 2.66932 0.00000 0.00000 -0.00017 -0.00017 2.66915 R23 2.02835 0.00001 0.00000 0.00007 0.00007 2.02842 R24 2.66873 0.00001 0.00000 0.00014 0.00014 2.66887 R25 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R26 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R27 2.74447 0.00001 0.00000 0.00007 0.00007 2.74454 R28 2.74468 0.00000 0.00000 -0.00005 -0.00005 2.74464 A1 1.96882 0.00000 0.00000 0.00004 0.00004 1.96886 A2 1.88368 0.00000 0.00000 0.00006 0.00006 1.88374 A3 1.91826 0.00000 0.00000 -0.00006 -0.00006 1.91820 A4 1.91224 0.00000 0.00000 0.00005 0.00005 1.91229 A5 1.93021 0.00000 0.00000 -0.00005 -0.00005 1.93016 A6 1.84598 0.00000 0.00000 -0.00004 -0.00004 1.84594 A7 2.09730 0.00000 0.00000 0.00023 0.00023 2.09753 A8 2.00360 0.00000 0.00000 0.00002 0.00002 2.00361 A9 1.69795 0.00000 0.00000 -0.00051 -0.00051 1.69744 A10 2.14669 0.00000 0.00000 -0.00057 -0.00057 2.14612 A11 2.10626 0.00000 0.00000 0.00004 0.00004 2.10630 A12 1.66976 0.00000 0.00000 -0.00048 -0.00048 1.66928 A13 1.54394 0.00000 0.00000 -0.00048 -0.00048 1.54346 A14 1.71061 0.00000 0.00000 0.00032 0.00032 1.71093 A15 2.09789 0.00000 0.00000 -0.00010 -0.00010 2.09778 A16 2.00382 0.00000 0.00000 -0.00008 -0.00008 2.00374 A17 1.69644 0.00000 0.00000 0.00035 0.00035 1.69678 A18 2.14485 0.00000 0.00000 0.00043 0.00043 2.14528 A19 2.10651 0.00000 0.00000 -0.00009 -0.00009 2.10642 A20 1.66846 0.00000 0.00000 0.00022 0.00022 1.66868 A21 1.54291 0.00000 0.00000 0.00016 0.00016 1.54306 A22 1.71085 0.00000 0.00000 0.00010 0.00010 1.71095 A23 1.38656 0.00000 0.00000 0.00004 0.00004 1.38659 A24 1.96886 0.00000 0.00000 0.00001 0.00001 1.96887 A25 1.91223 0.00000 0.00000 0.00005 0.00005 1.91228 A26 1.93019 0.00000 0.00000 -0.00005 -0.00005 1.93015 A27 1.88378 0.00000 0.00000 -0.00001 -0.00001 1.88377 A28 1.91819 0.00000 0.00000 0.00000 0.00000 1.91819 A29 1.84594 0.00000 0.00000 0.00000 0.00000 1.84594 A30 2.11458 0.00000 0.00000 -0.00004 -0.00004 2.11454 A31 2.05835 0.00000 0.00000 0.00010 0.00010 2.05845 A32 2.09705 0.00000 0.00000 -0.00002 -0.00002 2.09703 A33 2.05858 0.00000 0.00000 -0.00002 -0.00002 2.05856 A34 2.11454 0.00000 0.00000 -0.00001 -0.00001 2.11453 A35 2.09690 0.00000 0.00000 0.00005 0.00005 2.09695 A36 1.88138 0.00000 0.00000 -0.00027 -0.00027 1.88111 A37 1.79134 0.00000 0.00000 -0.00002 -0.00002 1.79132 A38 2.30067 0.00000 0.00000 0.00017 0.00017 2.30085 A39 1.94064 0.00000 0.00000 0.00026 0.00026 1.94089 A40 1.90579 0.00000 0.00000 0.00011 0.00011 1.90590 A41 1.46626 0.00000 0.00000 0.00057 0.00057 1.46683 A42 1.88040 0.00000 0.00000 0.00027 0.00027 1.88067 A43 1.79107 0.00000 0.00000 0.00013 0.00013 1.79120 A44 2.30174 -0.00001 0.00000 -0.00029 -0.00029 2.30145 A45 1.90618 0.00000 0.00000 -0.00012 -0.00012 1.90606 A46 1.94116 0.00001 0.00000 -0.00011 -0.00011 1.94105 A47 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A48 1.88859 0.00000 0.00000 -0.00003 -0.00003 1.88856 A49 1.88852 0.00000 0.00000 0.00001 0.00001 1.88853 A50 1.89794 0.00000 0.00000 -0.00003 -0.00003 1.89791 A51 1.89780 0.00000 0.00000 0.00004 0.00004 1.89784 A52 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A53 1.87454 0.00000 0.00000 -0.00002 -0.00002 1.87452 A54 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 D1 -0.58814 0.00000 0.00000 0.00092 0.00092 -0.58722 D2 2.95962 0.00000 0.00000 0.00019 0.00019 2.95981 D3 1.17333 0.00000 0.00000 0.00009 0.00009 1.17342 D4 1.32997 0.00000 0.00000 -0.00007 -0.00007 1.32990 D5 1.52693 0.00000 0.00000 0.00106 0.00106 1.52799 D6 -1.20849 0.00000 0.00000 0.00033 0.00033 -1.20816 D7 -2.99479 0.00000 0.00000 0.00022 0.00022 -2.99456 D8 -2.83814 0.00000 0.00000 0.00007 0.00007 -2.83808 D9 -2.75101 0.00000 0.00000 0.00101 0.00101 -2.75000 D10 0.79675 0.00000 0.00000 0.00028 0.00028 0.79703 D11 -0.98954 0.00000 0.00000 0.00018 0.00018 -0.98937 D12 -0.83290 0.00000 0.00000 0.00002 0.00002 -0.83288 D13 0.00129 0.00000 0.00000 -0.00081 -0.00081 0.00048 D14 2.10019 0.00000 0.00000 -0.00078 -0.00078 2.09941 D15 -2.15490 0.00000 0.00000 -0.00078 -0.00078 -2.15568 D16 -2.09747 0.00000 0.00000 -0.00096 -0.00096 -2.09843 D17 0.00143 0.00000 0.00000 -0.00093 -0.00093 0.00050 D18 2.02952 0.00000 0.00000 -0.00093 -0.00093 2.02859 D19 2.15756 0.00000 0.00000 -0.00091 -0.00091 2.15665 D20 -2.02672 0.00000 0.00000 -0.00088 -0.00088 -2.02760 D21 0.00137 0.00000 0.00000 -0.00088 -0.00088 0.00049 D22 -2.69836 0.00000 0.00000 -0.00039 -0.00039 -2.69875 D23 0.61692 0.00000 0.00000 -0.00062 -0.00062 0.61630 D24 0.01305 0.00000 0.00000 0.00039 0.00039 0.01344 D25 -2.95485 0.00000 0.00000 0.00015 0.00015 -2.95471 D26 1.80745 0.00000 0.00000 0.00046 0.00046 1.80791 D27 -1.16045 0.00000 0.00000 0.00023 0.00023 -1.16023 D28 1.35227 0.00000 0.00000 0.00057 0.00057 1.35283 D29 -1.61564 0.00000 0.00000 0.00033 0.00033 -1.61531 D30 -1.10284 0.00000 0.00000 0.00000 0.00000 -1.10284 D31 0.90782 0.00000 0.00000 0.00001 0.00001 0.90782 D32 1.01690 0.00000 0.00000 0.00003 0.00003 1.01694 D33 3.02756 0.00000 0.00000 0.00004 0.00004 3.02760 D34 -3.13480 0.00000 0.00000 0.00003 0.00003 -3.13477 D35 -1.12414 0.00000 0.00000 0.00004 0.00004 -1.12410 D36 0.58590 0.00000 0.00000 0.00047 0.00047 0.58637 D37 -1.52926 0.00000 0.00000 0.00041 0.00041 -1.52885 D38 2.74872 0.00000 0.00000 0.00042 0.00042 2.74913 D39 -2.95910 0.00000 0.00000 -0.00024 -0.00024 -2.95934 D40 1.20893 0.00000 0.00000 -0.00031 -0.00031 1.20863 D41 -0.79628 0.00000 0.00000 -0.00030 -0.00030 -0.79657 D42 -1.17325 0.00000 0.00000 0.00002 0.00002 -1.17322 D43 2.99478 0.00000 0.00000 -0.00004 -0.00004 2.99474 D44 0.98957 0.00000 0.00000 -0.00003 -0.00003 0.98955 D45 -1.32966 0.00000 0.00000 -0.00003 -0.00003 -1.32969 D46 2.83837 0.00000 0.00000 -0.00010 -0.00010 2.83827 D47 0.83316 0.00000 0.00000 -0.00009 -0.00009 0.83307 D48 -0.61551 0.00000 0.00000 -0.00016 -0.00016 -0.61567 D49 2.69954 0.00000 0.00000 -0.00026 -0.00026 2.69928 D50 2.95332 0.00000 0.00000 0.00060 0.00060 2.95392 D51 -0.01481 0.00000 0.00000 0.00049 0.00049 -0.01432 D52 1.15941 0.00000 0.00000 0.00036 0.00036 1.15977 D53 -1.80873 0.00000 0.00000 0.00026 0.00026 -1.80847 D54 1.61429 0.00000 0.00000 0.00045 0.00045 1.61473 D55 -1.35385 0.00000 0.00000 0.00034 0.00034 -1.35351 D56 1.10293 0.00000 0.00000 0.00001 0.00001 1.10294 D57 -0.90765 0.00000 0.00000 -0.00003 -0.00003 -0.90767 D58 -1.01685 0.00000 0.00000 0.00000 0.00000 -1.01684 D59 -3.02743 0.00000 0.00000 -0.00003 -0.00003 -3.02746 D60 3.13484 0.00000 0.00000 0.00002 0.00002 3.13486 D61 1.12426 0.00000 0.00000 -0.00001 -0.00001 1.12425 D62 -0.00054 0.00000 0.00000 0.00026 0.00026 -0.00028 D63 2.96942 0.00000 0.00000 0.00036 0.00036 2.96977 D64 -2.97026 0.00000 0.00000 0.00003 0.00003 -2.97023 D65 -0.00030 0.00000 0.00000 0.00013 0.00013 -0.00018 D66 -0.73433 0.00000 0.00000 -0.00027 -0.00027 -0.73460 D67 -2.29218 0.00000 0.00000 0.00099 0.00099 -2.29120 D68 1.45882 0.00000 0.00000 -0.00015 -0.00015 1.45866 D69 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D70 -1.80491 0.00000 0.00000 -0.00089 -0.00089 -1.80580 D71 1.93311 0.00000 0.00000 0.00018 0.00018 1.93329 D72 1.80842 0.00000 0.00000 -0.00110 -0.00111 1.80732 D73 0.00351 0.00000 0.00000 -0.00195 -0.00195 0.00156 D74 -2.54165 0.00000 0.00000 -0.00088 -0.00088 -2.54253 D75 -1.93372 0.00000 0.00000 0.00006 0.00006 -1.93366 D76 2.54455 0.00000 0.00000 -0.00079 -0.00079 2.54376 D77 -0.00061 0.00000 0.00000 0.00028 0.00028 -0.00032 D78 -1.95626 0.00000 0.00000 0.00014 0.00014 -1.95611 D79 2.70958 0.00000 0.00000 0.00076 0.00076 2.71035 D80 0.03664 0.00000 0.00000 -0.00012 -0.00012 0.03651 D81 1.95615 0.00000 0.00000 -0.00001 -0.00001 1.95614 D82 -0.03567 0.00000 0.00000 -0.00033 -0.00033 -0.03600 D83 -2.71203 0.00000 0.00000 0.00057 0.00057 -2.71146 D84 -2.08580 0.00000 0.00000 -0.00008 -0.00008 -2.08588 D85 1.98659 0.00000 0.00000 -0.00005 -0.00005 1.98654 D86 -0.05738 0.00000 0.00000 -0.00008 -0.00008 -0.05746 D87 2.08549 0.00000 0.00000 0.00022 0.00022 2.08571 D88 -1.98704 0.00000 0.00000 0.00026 0.00026 -1.98678 D89 0.05701 0.00000 0.00000 0.00025 0.00025 0.05726 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001547 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-4.210874D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 -DE/DX = 0.0 ! ! R2 R(1,4) 1.541 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1101 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1086 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3908 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,15) 2.1426 -DE/DX = 0.0 ! ! R8 R(2,16) 2.361 -DE/DX = 0.0 ! ! R9 R(3,4) 1.5074 -DE/DX = 0.0 ! ! R10 R(3,11) 1.3906 -DE/DX = 0.0 ! ! R11 R(3,13) 1.0895 -DE/DX = 0.0 ! ! R12 R(3,17) 2.1463 -DE/DX = 0.0 ! ! R13 R(3,18) 2.3621 -DE/DX = 0.0 ! ! R14 R(4,7) 1.1101 -DE/DX = 0.0 ! ! R15 R(4,8) 1.1086 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0853 -DE/DX = 0.0 ! ! R17 R(9,11) 1.4064 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0854 -DE/DX = 0.0 ! ! R19 R(14,16) 2.4118 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0735 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4008 -DE/DX = 0.0 ! ! R22 R(15,22) 1.4125 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0734 -DE/DX = 0.0 ! ! R24 R(17,23) 1.4122 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0982 -DE/DX = 0.0 ! ! R26 R(19,21) 1.0976 -DE/DX = 0.0 ! ! R27 R(19,22) 1.4523 -DE/DX = 0.0 ! ! R28 R(19,23) 1.4524 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8051 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.9269 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.9085 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.5631 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.593 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.767 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.1664 -DE/DX = 0.0 ! ! A8 A(1,2,14) 114.7976 -DE/DX = 0.0 ! ! A9 A(1,2,15) 97.2856 -DE/DX = 0.0 ! ! A10 A(1,2,16) 122.9963 -DE/DX = 0.0 ! ! A11 A(9,2,14) 120.6795 -DE/DX = 0.0 ! ! A12 A(9,2,15) 95.6703 -DE/DX = 0.0 ! ! A13 A(9,2,16) 88.4614 -DE/DX = 0.0 ! ! A14 A(14,2,15) 98.011 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.2001 -DE/DX = 0.0 ! ! A16 A(4,3,13) 114.8106 -DE/DX = 0.0 ! ! A17 A(4,3,17) 97.1986 -DE/DX = 0.0 ! ! A18 A(4,3,18) 122.8909 -DE/DX = 0.0 ! ! A19 A(11,3,13) 120.694 -DE/DX = 0.0 ! ! A20 A(11,3,17) 95.5959 -DE/DX = 0.0 ! ! A21 A(11,3,18) 88.402 -DE/DX = 0.0 ! ! A22 A(13,3,17) 98.0244 -DE/DX = 0.0 ! ! A23 A(13,3,18) 79.4438 -DE/DX = 0.0 ! ! A24 A(1,4,3) 112.8074 -DE/DX = 0.0 ! ! A25 A(1,4,7) 109.5628 -DE/DX = 0.0 ! ! A26 A(1,4,8) 110.5919 -DE/DX = 0.0 ! ! A27 A(3,4,7) 107.9324 -DE/DX = 0.0 ! ! A28 A(3,4,8) 109.9044 -DE/DX = 0.0 ! ! A29 A(7,4,8) 105.7647 -DE/DX = 0.0 ! ! A30 A(2,9,10) 121.1566 -DE/DX = 0.0 ! ! A31 A(2,9,11) 117.9346 -DE/DX = 0.0 ! ! A32 A(10,9,11) 120.1521 -DE/DX = 0.0 ! ! A33 A(3,11,9) 117.9479 -DE/DX = 0.0 ! ! A34 A(3,11,12) 121.1543 -DE/DX = 0.0 ! ! A35 A(9,11,12) 120.1433 -DE/DX = 0.0 ! ! A36 A(2,15,17) 107.7951 -DE/DX = 0.0 ! ! A37 A(2,15,22) 102.6361 -DE/DX = 0.0 ! ! A38 A(16,15,17) 131.8189 -DE/DX = 0.0 ! ! A39 A(16,15,22) 111.1903 -DE/DX = 0.0 ! ! A40 A(17,15,22) 109.1937 -DE/DX = 0.0 ! ! A41 A(14,16,15) 84.0107 -DE/DX = 0.0 ! ! A42 A(3,17,15) 107.739 -DE/DX = 0.0 ! ! A43 A(3,17,23) 102.6208 -DE/DX = 0.0 ! ! A44 A(15,17,18) 131.8798 -DE/DX = 0.0 ! ! A45 A(15,17,23) 109.2161 -DE/DX = 0.0 ! ! A46 A(18,17,23) 111.2204 -DE/DX = 0.0 ! ! A47 A(20,19,21) 115.8996 -DE/DX = 0.0 ! ! A48 A(20,19,22) 108.2084 -DE/DX = 0.0 ! ! A49 A(20,19,23) 108.2041 -DE/DX = 0.0 ! ! A50 A(21,19,22) 108.7437 -DE/DX = 0.0 ! ! A51 A(21,19,23) 108.7361 -DE/DX = 0.0 ! ! A52 A(22,19,23) 106.6725 -DE/DX = 0.0 ! ! A53 A(15,22,19) 107.4032 -DE/DX = 0.0 ! ! A54 A(17,23,19) 107.4015 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -33.698 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.5739 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 67.2267 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 76.2016 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) 87.4867 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -69.2413 -DE/DX = 0.0 ! ! D7 D(5,1,2,15) -171.5886 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -162.6137 -DE/DX = 0.0 ! ! D9 D(6,1,2,9) -157.6214 -DE/DX = 0.0 ! ! D10 D(6,1,2,14) 45.6506 -DE/DX = 0.0 ! ! D11 D(6,1,2,15) -56.6967 -DE/DX = 0.0 ! ! D12 D(6,1,2,16) -47.7218 -DE/DX = 0.0 ! ! D13 D(2,1,4,3) 0.0738 -DE/DX = 0.0 ! ! D14 D(2,1,4,7) 120.3323 -DE/DX = 0.0 ! ! D15 D(2,1,4,8) -123.4668 -DE/DX = 0.0 ! ! D16 D(5,1,4,3) -120.1764 -DE/DX = 0.0 ! ! D17 D(5,1,4,7) 0.0821 -DE/DX = 0.0 ! ! D18 D(5,1,4,8) 116.283 -DE/DX = 0.0 ! ! D19 D(6,1,4,3) 123.619 -DE/DX = 0.0 ! ! D20 D(6,1,4,7) -116.1226 -DE/DX = 0.0 ! ! D21 D(6,1,4,8) 0.0784 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -154.6047 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 35.3469 -DE/DX = 0.0 ! ! D24 D(14,2,9,10) 0.7477 -DE/DX = 0.0 ! ! D25 D(14,2,9,11) -169.3007 -DE/DX = 0.0 ! ! D26 D(15,2,9,10) 103.5593 -DE/DX = 0.0 ! ! D27 D(15,2,9,11) -66.4891 -DE/DX = 0.0 ! ! D28 D(16,2,9,10) 77.4792 -DE/DX = 0.0 ! ! D29 D(16,2,9,11) -92.5692 -DE/DX = 0.0 ! ! D30 D(1,2,15,17) -63.188 -DE/DX = 0.0 ! ! D31 D(1,2,15,22) 52.014 -DE/DX = 0.0 ! ! D32 D(9,2,15,17) 58.2642 -DE/DX = 0.0 ! ! D33 D(9,2,15,22) 173.4662 -DE/DX = 0.0 ! ! D34 D(14,2,15,17) -179.6106 -DE/DX = 0.0 ! ! D35 D(14,2,15,22) -64.4086 -DE/DX = 0.0 ! ! D36 D(11,3,4,1) 33.5693 -DE/DX = 0.0 ! ! D37 D(11,3,4,7) -87.6202 -DE/DX = 0.0 ! ! D38 D(11,3,4,8) 157.4898 -DE/DX = 0.0 ! ! D39 D(13,3,4,1) -169.5437 -DE/DX = 0.0 ! ! D40 D(13,3,4,7) 69.2667 -DE/DX = 0.0 ! ! D41 D(13,3,4,8) -45.6232 -DE/DX = 0.0 ! ! D42 D(17,3,4,1) -67.222 -DE/DX = 0.0 ! ! D43 D(17,3,4,7) 171.5884 -DE/DX = 0.0 ! ! D44 D(17,3,4,8) 56.6985 -DE/DX = 0.0 ! ! D45 D(18,3,4,1) -76.1838 -DE/DX = 0.0 ! ! D46 D(18,3,4,7) 162.6266 -DE/DX = 0.0 ! ! D47 D(18,3,4,8) 47.7367 -DE/DX = 0.0 ! ! D48 D(4,3,11,9) -35.2663 -DE/DX = 0.0 ! ! D49 D(4,3,11,12) 154.6721 -DE/DX = 0.0 ! ! D50 D(13,3,11,9) 169.213 -DE/DX = 0.0 ! ! D51 D(13,3,11,12) -0.8486 -DE/DX = 0.0 ! ! D52 D(17,3,11,9) 66.429 -DE/DX = 0.0 ! ! D53 D(17,3,11,12) -103.6326 -DE/DX = 0.0 ! ! D54 D(18,3,11,9) 92.4918 -DE/DX = 0.0 ! ! D55 D(18,3,11,12) -77.5699 -DE/DX = 0.0 ! ! D56 D(4,3,17,15) 63.1935 -DE/DX = 0.0 ! ! D57 D(4,3,17,23) -52.0043 -DE/DX = 0.0 ! ! D58 D(11,3,17,15) -58.261 -DE/DX = 0.0 ! ! D59 D(11,3,17,23) -173.4588 -DE/DX = 0.0 ! ! D60 D(13,3,17,15) 179.613 -DE/DX = 0.0 ! ! D61 D(13,3,17,23) 64.4153 -DE/DX = 0.0 ! ! D62 D(2,9,11,3) -0.0311 -DE/DX = 0.0 ! ! D63 D(2,9,11,12) 170.135 -DE/DX = 0.0 ! ! D64 D(10,9,11,3) -170.1834 -DE/DX = 0.0 ! ! D65 D(10,9,11,12) -0.0173 -DE/DX = 0.0 ! ! D66 D(15,14,16,2) -42.0741 -DE/DX = 0.0 ! ! D67 D(17,15,16,14) -131.3325 -DE/DX = 0.0 ! ! D68 D(22,15,16,14) 83.5841 -DE/DX = 0.0 ! ! D69 D(2,15,17,3) 0.0 -DE/DX = 0.0 ! ! D70 D(2,15,17,18) -103.414 -DE/DX = 0.0 ! ! D71 D(2,15,17,23) 110.7591 -DE/DX = 0.0 ! ! D72 D(16,15,17,3) 103.6149 -DE/DX = 0.0 ! ! D73 D(16,15,17,18) 0.2009 -DE/DX = 0.0 ! ! D74 D(16,15,17,23) -145.626 -DE/DX = 0.0 ! ! D75 D(22,15,17,3) -110.7939 -DE/DX = 0.0 ! ! D76 D(22,15,17,18) 145.7921 -DE/DX = 0.0 ! ! D77 D(22,15,17,23) -0.0348 -DE/DX = 0.0 ! ! D78 D(2,15,22,19) -112.0854 -DE/DX = 0.0 ! ! D79 D(16,15,22,19) 155.2477 -DE/DX = 0.0 ! ! D80 D(17,15,22,19) 2.0992 -DE/DX = 0.0 ! ! D81 D(3,17,23,19) 112.079 -DE/DX = 0.0 ! ! D82 D(15,17,23,19) -2.0437 -DE/DX = 0.0 ! ! D83 D(18,17,23,19) -155.388 -DE/DX = 0.0 ! ! D84 D(20,19,22,15) -119.5075 -DE/DX = 0.0 ! ! D85 D(21,19,22,15) 113.8233 -DE/DX = 0.0 ! ! D86 D(23,19,22,15) -3.2874 -DE/DX = 0.0 ! ! D87 D(20,19,23,17) 119.4896 -DE/DX = 0.0 ! ! D88 D(21,19,23,17) -113.8491 -DE/DX = 0.0 ! ! D89 D(22,19,23,17) 3.2667 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114116 1.128576 0.010296 2 6 0 0.718481 0.535645 -1.318035 3 6 0 0.710410 3.245174 -1.333049 4 6 0 1.110478 2.669518 0.001386 5 1 0 0.399602 0.759586 0.775608 6 1 0 2.107720 0.742760 0.314982 7 1 0 0.395297 3.043960 0.763428 8 1 0 2.102684 3.063501 0.300214 9 6 0 -0.217198 1.180100 -2.120157 10 1 0 -0.814202 0.629243 -2.839930 11 6 0 -0.221029 2.586426 -2.128099 12 1 0 -0.820861 3.125734 -2.854302 13 1 0 0.867058 4.318719 -1.433339 14 1 0 0.879926 -0.538400 -1.405337 15 6 0 2.432238 1.186344 -2.427289 16 1 0 2.170576 0.465323 -3.178320 17 6 0 2.429846 2.587156 -2.436199 18 1 0 2.163378 3.298431 -3.194600 19 6 0 4.171142 1.898583 -1.085441 20 1 0 5.211275 1.898591 -1.437784 21 1 0 4.033842 1.905120 0.003485 22 8 0 3.506668 0.728833 -1.632583 23 8 0 3.501826 3.058826 -1.647035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507500 0.000000 3 C 2.539202 2.709583 0.000000 4 C 1.540972 2.539281 1.507365 0.000000 5 H 1.110129 2.129594 3.274321 2.180047 0.000000 6 H 1.108574 2.153979 3.306140 2.192084 1.769217 7 H 2.180048 3.275451 2.129554 1.110135 2.284410 8 H 2.192089 3.305269 2.153828 1.108599 2.904223 9 C 2.512744 1.390762 2.396775 2.912393 2.990439 10 H 3.477288 2.161953 3.382045 3.992516 3.816073 11 C 2.912160 2.396787 1.390552 2.512871 3.486264 12 H 3.992331 3.382049 2.161774 3.477522 4.501603 13 H 3.510290 3.787746 1.089539 2.199444 4.214900 14 H 2.199471 1.089614 3.788060 3.510379 2.583021 15 C 2.771751 2.142619 2.898419 3.137724 3.817365 16 H 3.423928 2.360971 3.642071 4.011584 4.342405 17 C 3.137506 2.896163 2.146250 2.772965 4.216350 18 H 4.010060 3.638985 2.362059 3.423223 5.031817 19 C 3.337508 3.719217 3.721732 3.338143 4.357217 20 H 4.413227 4.696505 4.699154 4.413850 5.417438 21 H 3.021236 3.822760 3.824561 3.021649 3.887946 22 O 2.929702 2.812517 3.773693 3.489676 3.931182 23 O 3.489093 3.771166 2.815193 2.930426 4.558453 6 7 8 9 10 6 H 0.000000 7 H 2.903278 0.000000 8 H 2.320794 1.769215 0.000000 9 C 3.395057 3.487719 3.845418 0.000000 10 H 4.301625 4.503102 4.928928 1.085325 0.000000 11 C 3.845884 2.991676 3.394694 1.406354 2.165438 12 H 4.929454 3.817551 4.301390 2.165380 2.496541 13 H 4.169335 2.583284 2.471346 3.390908 4.291545 14 H 2.471507 4.215651 4.168660 2.160531 2.508290 15 C 2.796807 4.216698 3.327400 2.667185 3.319639 16 H 3.504865 5.033722 4.342272 2.707781 3.008367 17 C 3.327846 3.819120 2.796765 3.014387 3.810546 18 H 4.341857 4.342448 3.503227 3.362870 4.014515 19 C 2.748604 4.357433 2.748744 4.565565 5.435357 20 H 3.747024 5.417643 3.747131 5.518168 6.315349 21 H 2.271136 3.887606 2.271401 4.806958 5.763367 22 O 2.397970 4.558653 3.340292 3.782664 4.487485 23 O 3.340240 3.932058 2.397790 4.193398 5.094503 11 12 13 14 15 11 C 0.000000 12 H 1.085367 0.000000 13 H 2.160431 2.508270 0.000000 14 H 3.391022 4.291627 4.857217 0.000000 15 C 3.014891 3.811329 3.639986 2.535507 0.000000 16 H 3.364791 4.016400 4.426373 2.411785 1.073492 17 C 2.668720 3.321441 2.538966 3.637860 1.400842 18 H 2.707355 3.008539 2.413187 4.423798 2.263176 19 C 4.566337 5.436439 4.110361 4.107715 2.309032 20 H 5.519020 6.316571 4.972853 4.969966 3.034710 21 H 4.807469 5.764112 4.233018 4.231165 2.998406 22 O 4.194272 5.095610 4.460328 2.925285 1.412542 23 O 3.783415 4.488606 2.928310 4.457893 2.293252 16 17 18 19 20 16 H 0.000000 17 C 2.262772 0.000000 18 H 2.833164 1.073354 0.000000 19 C 3.230579 2.308851 3.230982 0.000000 20 H 3.785443 3.034354 3.786243 1.098190 0.000000 21 H 3.958365 2.998339 3.958244 1.097567 1.861088 22 O 2.060068 2.293187 3.293503 1.452310 2.076527 23 O 3.292919 1.412230 2.060050 1.452425 2.076572 21 22 23 21 H 0.000000 22 O 2.082855 0.000000 23 O 2.082857 2.330043 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 0.702646 0.768588 1.435353 2 6 0 1.092289 1.354765 0.102262 3 6 0 1.095887 -1.354815 0.099663 4 6 0 0.703738 -0.772383 1.433508 5 1 0 1.421751 1.139909 2.195217 6 1 0 -0.288724 1.157432 1.743447 7 1 0 1.422288 -1.144501 2.193518 8 1 0 -0.287528 -1.163357 1.739322 9 6 0 2.022713 0.705097 -0.701766 10 1 0 2.616836 1.251662 -1.427172 11 6 0 2.024222 -0.701255 -0.703262 12 1 0 2.619372 -1.244877 -1.430101 13 1 0 0.936976 -2.428549 0.005128 14 1 0 0.932131 2.428662 0.010867 15 6 0 -0.628300 0.701804 -0.995023 16 1 0 -0.369401 1.418939 -1.750717 17 6 0 -0.628226 -0.699036 -0.997506 18 1 0 -0.366882 -1.414222 -1.754010 19 6 0 -2.361315 -0.001408 0.359149 20 1 0 -3.403275 -0.001321 0.012248 21 1 0 -2.218331 -0.003174 1.447362 22 8 0 -1.697816 1.164724 -0.196828 23 8 0 -1.696827 -1.165316 -0.200593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000472 1.0978115 1.0231954 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65775 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50340 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47425 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39271 -0.30821 -0.30189 Alpha virt. eigenvalues -- 0.01159 0.01460 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 1 1 C 1S 0.08111 0.32375 0.02465 -0.30744 -0.28624 2 1PX -0.01142 0.03524 -0.00490 0.00650 0.03059 3 1PY -0.01304 -0.04982 0.01510 0.05654 0.04871 4 1PZ -0.02370 -0.07942 -0.01038 -0.03821 -0.03971 5 2 C 1S 0.07578 0.34958 0.04522 -0.01325 0.03866 6 1PX -0.01827 0.03900 -0.01529 0.02013 0.12707 7 1PY -0.02595 -0.10875 0.00264 0.00188 -0.03204 8 1PZ 0.00107 0.00640 -0.00277 -0.13301 -0.13709 9 3 C 1S 0.07561 0.34932 -0.04595 -0.01503 0.04882 10 1PX -0.01823 0.03875 0.01505 0.02028 0.12773 11 1PY 0.02590 0.10888 0.00235 -0.00149 0.03223 12 1PZ 0.00115 0.00661 0.00275 -0.13290 -0.13720 13 4 C 1S 0.08106 0.32363 -0.02537 -0.30825 -0.28122 14 1PX -0.01142 0.03521 0.00474 0.00650 0.03127 15 1PY 0.01312 0.05014 0.01494 -0.05595 -0.05155 16 1PZ -0.02363 -0.07923 0.01057 -0.03802 -0.04159 17 5 H 1S 0.02516 0.12587 0.00882 -0.14048 -0.12530 18 6 H 1S 0.04718 0.11259 0.02040 -0.14358 -0.13545 19 7 H 1S 0.02514 0.12578 -0.00912 -0.14086 -0.12298 20 8 H 1S 0.04718 0.11253 -0.02061 -0.14391 -0.13317 21 9 C 1S 0.05038 0.35477 0.01454 0.14121 0.38195 22 1PX -0.02396 -0.08926 -0.00884 -0.01453 0.01270 23 1PY -0.00889 -0.06386 0.01141 -0.03162 -0.09692 24 1PZ 0.01352 0.07415 0.00393 -0.03787 -0.02388 25 10 H 1S 0.01265 0.10627 0.00618 0.06588 0.16329 26 11 C 1S 0.05036 0.35473 -0.01550 0.14042 0.38734 27 1PX -0.02395 -0.08932 0.00899 -0.01426 0.01073 28 1PY 0.00883 0.06354 0.01124 0.03225 0.09316 29 1PZ 0.01354 0.07428 -0.00408 -0.03801 -0.02226 30 12 H 1S 0.01265 0.10625 -0.00648 0.06553 0.16577 31 13 H 1S 0.02716 0.11180 -0.02580 -0.00031 0.00186 32 14 H 1S 0.02723 0.11194 0.02563 0.00053 -0.00300 33 15 C 1S 0.29173 0.07939 0.15751 0.36415 -0.22140 34 1PX -0.13037 0.09769 -0.11572 0.00276 0.01658 35 1PY -0.07032 -0.01739 0.11077 -0.07811 0.04107 36 1PZ 0.10457 -0.00679 0.08483 -0.04928 0.00423 37 16 H 1S 0.07242 0.05057 0.06542 0.16196 -0.08416 38 17 C 1S 0.29191 0.07875 -0.15742 0.36386 -0.21965 39 1PX -0.13057 0.09786 0.11538 0.00266 0.01760 40 1PY 0.06980 0.01787 0.11132 0.07847 -0.04233 41 1PZ 0.10500 -0.00704 -0.08450 -0.04895 0.00411 42 18 H 1S 0.07242 0.05037 -0.06547 0.16168 -0.08259 43 19 C 1S 0.33186 -0.11908 0.00051 -0.34964 0.29609 44 1PX 0.15155 -0.02325 0.00002 0.02437 -0.03452 45 1PY 0.00016 0.00020 0.25060 0.00002 0.00070 46 1PZ -0.11792 0.04122 0.00029 -0.04427 0.00185 47 20 H 1S 0.10120 -0.04737 0.00018 -0.15744 0.14575 48 21 H 1S 0.10829 -0.02762 0.00017 -0.18250 0.11998 49 22 O 1S 0.47098 -0.14615 0.62457 -0.04717 0.05298 50 1PX 0.05745 0.03537 0.05462 0.16523 -0.14922 51 1PY -0.21067 0.05199 -0.08873 0.04815 -0.05420 52 1PZ -0.03248 -0.00505 -0.03470 -0.15664 0.10304 53 23 O 1S 0.47162 -0.14766 -0.62391 -0.04703 0.05102 54 1PX 0.05738 0.03519 -0.05472 0.16513 -0.14807 55 1PY 0.21092 -0.05214 -0.08842 -0.04744 0.05325 56 1PZ -0.03193 -0.00508 0.03458 -0.15676 0.10274 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 1 1 C 1S 0.23179 -0.02664 0.17124 -0.31592 -0.15484 2 1PX 0.02816 -0.02644 0.01181 0.02765 0.03870 3 1PY 0.13995 0.00014 0.09368 -0.17139 0.15173 4 1PZ -0.07913 -0.00220 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C 1S 1.10311 27 1PX 1.02330 28 1PY 1.00397 29 1PZ 1.07059 30 12 H 1S 0.85790 31 13 H 1S 0.87016 32 14 H 1S 0.87019 33 15 C 1S 1.13194 34 1PX 0.90465 35 1PY 0.97711 36 1PZ 0.97930 37 16 H 1S 0.82331 38 17 C 1S 1.13189 39 1PX 0.90487 40 1PY 0.97678 41 1PZ 0.97963 42 18 H 1S 0.82320 43 19 C 1S 1.12623 44 1PX 0.96801 45 1PY 0.68993 46 1PZ 1.00714 47 20 H 1S 0.87185 48 21 H 1S 0.87621 49 22 O 1S 1.85709 50 1PX 1.48811 51 1PY 1.39648 52 1PZ 1.68436 53 23 O 1S 1.85704 54 1PX 1.48811 55 1PY 1.39689 56 1PZ 1.68362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258326 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080401 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.081203 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862198 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857456 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870159 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870192 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823311 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993171 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823205 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791312 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871851 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876215 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.426032 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425662 Mulliken charges: 1 1 C -0.258326 2 C -0.080401 3 C -0.081203 4 C -0.258173 5 H 0.137802 6 H 0.142544 7 H 0.137791 8 H 0.142542 9 C -0.201765 10 H 0.142162 11 C -0.200967 12 H 0.142104 13 H 0.129841 14 H 0.129808 15 C 0.006999 16 H 0.176689 17 C 0.006829 18 H 0.176795 19 C 0.208688 20 H 0.128149 21 H 0.123785 22 O -0.426032 23 O -0.425662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022020 2 C 0.049407 3 C 0.048638 4 C 0.022160 9 C -0.059603 11 C -0.058863 15 C 0.183688 17 C 0.183624 19 C 0.460622 22 O -0.426032 23 O -0.425662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= -0.0017 Z= 0.2344 Tot= 0.2441 N-N= 3.833655974626D+02 E-N=-6.904650027905D+02 KE=-3.754910093730D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024697 2 O -1.083894 -1.115496 3 O -1.061950 -0.869017 4 O -0.971862 -0.974417 5 O -0.947494 -0.964127 6 O -0.943819 -0.982707 7 O -0.870944 -0.804199 8 O -0.805746 -0.745585 9 O -0.783578 -0.807163 10 O -0.764680 -0.793702 11 O -0.657745 -0.622438 12 O -0.646371 -0.619390 13 O -0.624517 -0.617267 14 O -0.599633 -0.643700 15 O -0.572007 -0.472069 16 O -0.570922 -0.540376 17 O -0.558004 -0.580340 18 O -0.524318 -0.499591 19 O -0.503395 -0.527378 20 O -0.500868 -0.465170 21 O -0.492313 -0.516473 22 O -0.489798 -0.350434 23 O -0.474252 -0.404817 24 O -0.463252 -0.468021 25 O -0.433056 -0.424591 26 O -0.424107 -0.433314 27 O -0.422741 -0.444412 28 O -0.392713 -0.386256 29 O -0.308206 -0.376246 30 O -0.301895 -0.301159 31 V 0.011587 -0.282848 32 V 0.014595 -0.299680 33 V 0.058982 -0.187661 34 V 0.079003 -0.152301 35 V 0.086245 -0.259062 36 V 0.109593 -0.133742 37 V 0.150530 -0.219134 38 V 0.153201 -0.229131 39 V 0.158997 -0.146456 40 V 0.166129 -0.166958 41 V 0.177837 -0.273431 42 V 0.179295 -0.222143 43 V 0.184516 -0.186230 44 V 0.185231 -0.246042 45 V 0.194132 -0.229552 46 V 0.202627 -0.265669 47 V 0.207599 -0.260450 48 V 0.208743 -0.242834 49 V 0.213923 -0.269464 50 V 0.217962 -0.266525 51 V 0.223408 -0.252213 52 V 0.230723 -0.264171 53 V 0.234484 -0.249922 54 V 0.237109 -0.260397 55 V 0.239252 -0.215206 56 V 0.239902 -0.249482 Total kinetic energy from orbitals=-3.754910093730D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C9H12O2|YTS15|17-Nov-2017| 0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafin e pop=full gfprint||Title Card Required||0,1|C,1.1141163635,1.12857556 67,0.0102963059|C,0.71848101,0.5356446551,-1.3180345753|C,0.7104101894 ,3.2451744326,-1.3330485246|C,1.1104782069,2.6695176823,0.0013857091|H ,0.3996015872,0.7595862945,0.7756076051|H,2.1077200854,0.7427595325,0. 3149821213|H,0.3952965226,3.043960063,0.7634281495|H,2.1026837801,3.06 35007328,0.3002136597|C,-0.2171977428,1.1801001494,-2.1201570954|H,-0. 8142016215,0.6292432527,-2.8399295468|C,-0.2210291292,2.5864260541,-2. 1280991469|H,-0.8208609599,3.1257343555,-2.854301837|H,0.8670578166,4. 3187188695,-1.4333391572|H,0.8799263588,-0.5384003945,-1.4053367884|C, 2.4322376266,1.1863438015,-2.4272885768|H,2.1705758523,0.4653230005,-3 .1783195423|C,2.429845987,2.5871556083,-2.4361993891|H,2.1633779169,3. 2984310111,-3.194599717|C,4.1711424805,1.8985828844,-1.0854411374|H,5. 2112754363,1.8985906886,-1.437783744|H,4.0338418796,1.9051204866,0.003 4849273|O,3.5066684409,0.7288329108,-1.6325832923|O,3.501825523,3.0588 259822,-1.6470354072||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054329 |RMSD=4.662e-009|RMSF=1.111e-005|Dipole=0.0271745,0.0011499,0.0920882| PG=C01 [X(C9H12O2)]||@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 10:15:19 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_TS_optTS_PM6_6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1141163635,1.1285755667,0.0102963059 C,0,0.71848101,0.5356446551,-1.3180345753 C,0,0.7104101894,3.2451744326,-1.3330485246 C,0,1.1104782069,2.6695176823,0.0013857091 H,0,0.3996015872,0.7595862945,0.7756076051 H,0,2.1077200854,0.7427595325,0.3149821213 H,0,0.3952965226,3.043960063,0.7634281495 H,0,2.1026837801,3.0635007328,0.3002136597 C,0,-0.2171977428,1.1801001494,-2.1201570954 H,0,-0.8142016215,0.6292432527,-2.8399295468 C,0,-0.2210291292,2.5864260541,-2.1280991469 H,0,-0.8208609599,3.1257343555,-2.854301837 H,0,0.8670578166,4.3187188695,-1.4333391572 H,0,0.8799263588,-0.5384003945,-1.4053367884 C,0,2.4322376266,1.1863438015,-2.4272885768 H,0,2.1705758523,0.4653230005,-3.1783195423 C,0,2.429845987,2.5871556083,-2.4361993891 H,0,2.1633779169,3.2984310111,-3.194599717 C,0,4.1711424805,1.8985828844,-1.0854411374 H,0,5.2112754363,1.8985906886,-1.437783744 H,0,4.0338418796,1.9051204866,0.0034849273 O,0,3.5066684409,0.7288329108,-1.6325832923 O,0,3.501825523,3.0588259822,-1.6470354072 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.541 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1101 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1086 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3908 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.1426 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.361 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.3906 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(3,17) 2.1463 calculate D2E/DX2 analytically ! ! R13 R(3,18) 2.3621 calculate D2E/DX2 analytically ! ! R14 R(4,7) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(4,8) 1.1086 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.4064 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(14,16) 2.4118 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0735 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4008 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4125 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R24 R(17,23) 1.4122 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.4523 calculate D2E/DX2 analytically ! ! R28 R(19,23) 1.4524 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8051 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.9269 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.9085 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.5631 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.593 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.767 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 120.1664 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 114.7976 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 97.2856 calculate D2E/DX2 analytically ! ! A10 A(1,2,16) 122.9963 calculate D2E/DX2 analytically ! ! A11 A(9,2,14) 120.6795 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 95.6703 calculate D2E/DX2 analytically ! ! A13 A(9,2,16) 88.4614 calculate D2E/DX2 analytically ! ! A14 A(14,2,15) 98.011 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 120.2001 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 114.8106 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 97.1986 calculate D2E/DX2 analytically ! ! A18 A(4,3,18) 122.8909 calculate D2E/DX2 analytically ! ! A19 A(11,3,13) 120.694 calculate D2E/DX2 analytically ! ! A20 A(11,3,17) 95.5959 calculate D2E/DX2 analytically ! ! A21 A(11,3,18) 88.402 calculate D2E/DX2 analytically ! ! A22 A(13,3,17) 98.0244 calculate D2E/DX2 analytically ! ! A23 A(13,3,18) 79.4438 calculate D2E/DX2 analytically ! ! A24 A(1,4,3) 112.8074 calculate D2E/DX2 analytically ! ! A25 A(1,4,7) 109.5628 calculate D2E/DX2 analytically ! ! A26 A(1,4,8) 110.5919 calculate D2E/DX2 analytically ! ! A27 A(3,4,7) 107.9324 calculate D2E/DX2 analytically ! ! A28 A(3,4,8) 109.9044 calculate D2E/DX2 analytically ! ! A29 A(7,4,8) 105.7647 calculate D2E/DX2 analytically ! ! A30 A(2,9,10) 121.1566 calculate D2E/DX2 analytically ! ! A31 A(2,9,11) 117.9346 calculate D2E/DX2 analytically ! ! A32 A(10,9,11) 120.1521 calculate D2E/DX2 analytically ! ! A33 A(3,11,9) 117.9479 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 121.1543 calculate D2E/DX2 analytically ! ! A35 A(9,11,12) 120.1433 calculate D2E/DX2 analytically ! ! A36 A(2,15,17) 107.7951 calculate D2E/DX2 analytically ! ! A37 A(2,15,22) 102.6361 calculate D2E/DX2 analytically ! ! A38 A(16,15,17) 131.8189 calculate D2E/DX2 analytically ! ! A39 A(16,15,22) 111.1903 calculate D2E/DX2 analytically ! ! A40 A(17,15,22) 109.1937 calculate D2E/DX2 analytically ! ! A41 A(14,16,15) 84.0107 calculate D2E/DX2 analytically ! ! A42 A(3,17,15) 107.739 calculate D2E/DX2 analytically ! ! A43 A(3,17,23) 102.6208 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 131.8798 calculate D2E/DX2 analytically ! ! A45 A(15,17,23) 109.2161 calculate D2E/DX2 analytically ! ! A46 A(18,17,23) 111.2204 calculate D2E/DX2 analytically ! ! A47 A(20,19,21) 115.8996 calculate D2E/DX2 analytically ! ! A48 A(20,19,22) 108.2084 calculate D2E/DX2 analytically ! ! A49 A(20,19,23) 108.2041 calculate D2E/DX2 analytically ! ! A50 A(21,19,22) 108.7437 calculate D2E/DX2 analytically ! ! A51 A(21,19,23) 108.7361 calculate D2E/DX2 analytically ! ! A52 A(22,19,23) 106.6725 calculate D2E/DX2 analytically ! ! A53 A(15,22,19) 107.4032 calculate D2E/DX2 analytically ! ! A54 A(17,23,19) 107.4015 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -33.698 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.5739 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 67.2267 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 76.2016 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) 87.4867 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -69.2413 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,15) -171.5886 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -162.6137 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,9) -157.6214 calculate D2E/DX2 analytically ! ! D10 D(6,1,2,14) 45.6506 calculate D2E/DX2 analytically ! ! D11 D(6,1,2,15) -56.6967 calculate D2E/DX2 analytically ! ! D12 D(6,1,2,16) -47.7218 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,3) 0.0738 calculate D2E/DX2 analytically ! ! D14 D(2,1,4,7) 120.3323 calculate D2E/DX2 analytically ! ! D15 D(2,1,4,8) -123.4668 calculate D2E/DX2 analytically ! ! D16 D(5,1,4,3) -120.1764 calculate D2E/DX2 analytically ! ! D17 D(5,1,4,7) 0.0821 calculate D2E/DX2 analytically ! ! D18 D(5,1,4,8) 116.283 calculate D2E/DX2 analytically ! ! D19 D(6,1,4,3) 123.619 calculate D2E/DX2 analytically ! ! D20 D(6,1,4,7) -116.1226 calculate D2E/DX2 analytically ! ! D21 D(6,1,4,8) 0.0784 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -154.6047 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 35.3469 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,10) 0.7477 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,11) -169.3007 calculate D2E/DX2 analytically ! ! D26 D(15,2,9,10) 103.5593 calculate D2E/DX2 analytically ! ! D27 D(15,2,9,11) -66.4891 calculate D2E/DX2 analytically ! ! D28 D(16,2,9,10) 77.4792 calculate D2E/DX2 analytically ! ! D29 D(16,2,9,11) -92.5692 calculate D2E/DX2 analytically ! ! D30 D(1,2,15,17) -63.188 calculate D2E/DX2 analytically ! ! D31 D(1,2,15,22) 52.014 calculate D2E/DX2 analytically ! ! D32 D(9,2,15,17) 58.2642 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,22) 173.4662 calculate D2E/DX2 analytically ! ! D34 D(14,2,15,17) -179.6106 calculate D2E/DX2 analytically ! ! D35 D(14,2,15,22) -64.4086 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,1) 33.5693 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,7) -87.6202 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,8) 157.4898 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,1) -169.5437 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,7) 69.2667 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,8) -45.6232 calculate D2E/DX2 analytically ! ! D42 D(17,3,4,1) -67.222 calculate D2E/DX2 analytically ! ! D43 D(17,3,4,7) 171.5884 calculate D2E/DX2 analytically ! ! D44 D(17,3,4,8) 56.6985 calculate D2E/DX2 analytically ! ! D45 D(18,3,4,1) -76.1838 calculate D2E/DX2 analytically ! ! D46 D(18,3,4,7) 162.6266 calculate D2E/DX2 analytically ! ! D47 D(18,3,4,8) 47.7367 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,9) -35.2663 calculate D2E/DX2 analytically ! ! D49 D(4,3,11,12) 154.6721 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,9) 169.213 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,12) -0.8486 calculate D2E/DX2 analytically ! ! D52 D(17,3,11,9) 66.429 calculate D2E/DX2 analytically ! ! D53 D(17,3,11,12) -103.6326 calculate D2E/DX2 analytically ! ! D54 D(18,3,11,9) 92.4918 calculate D2E/DX2 analytically ! ! D55 D(18,3,11,12) -77.5699 calculate D2E/DX2 analytically ! ! D56 D(4,3,17,15) 63.1935 calculate D2E/DX2 analytically ! ! D57 D(4,3,17,23) -52.0043 calculate D2E/DX2 analytically ! ! D58 D(11,3,17,15) -58.261 calculate D2E/DX2 analytically ! ! D59 D(11,3,17,23) -173.4588 calculate D2E/DX2 analytically ! ! D60 D(13,3,17,15) 179.613 calculate D2E/DX2 analytically ! ! D61 D(13,3,17,23) 64.4153 calculate D2E/DX2 analytically ! ! D62 D(2,9,11,3) -0.0311 calculate D2E/DX2 analytically ! ! D63 D(2,9,11,12) 170.135 calculate D2E/DX2 analytically ! ! D64 D(10,9,11,3) -170.1834 calculate D2E/DX2 analytically ! ! D65 D(10,9,11,12) -0.0173 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,2) -42.0741 calculate D2E/DX2 analytically ! ! D67 D(17,15,16,14) -131.3325 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,14) 83.5841 calculate D2E/DX2 analytically ! ! D69 D(2,15,17,3) 0.0 calculate D2E/DX2 analytically ! ! D70 D(2,15,17,18) -103.414 calculate D2E/DX2 analytically ! ! D71 D(2,15,17,23) 110.7591 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,3) 103.6149 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,18) 0.2009 calculate D2E/DX2 analytically ! ! D74 D(16,15,17,23) -145.626 calculate D2E/DX2 analytically ! ! D75 D(22,15,17,3) -110.7939 calculate D2E/DX2 analytically ! ! D76 D(22,15,17,18) 145.7921 calculate D2E/DX2 analytically ! ! D77 D(22,15,17,23) -0.0348 calculate D2E/DX2 analytically ! ! D78 D(2,15,22,19) -112.0854 calculate D2E/DX2 analytically ! ! D79 D(16,15,22,19) 155.2477 calculate D2E/DX2 analytically ! ! D80 D(17,15,22,19) 2.0992 calculate D2E/DX2 analytically ! ! D81 D(3,17,23,19) 112.079 calculate D2E/DX2 analytically ! ! D82 D(15,17,23,19) -2.0437 calculate D2E/DX2 analytically ! ! D83 D(18,17,23,19) -155.388 calculate D2E/DX2 analytically ! ! D84 D(20,19,22,15) -119.5075 calculate D2E/DX2 analytically ! ! D85 D(21,19,22,15) 113.8233 calculate D2E/DX2 analytically ! ! D86 D(23,19,22,15) -3.2874 calculate D2E/DX2 analytically ! ! D87 D(20,19,23,17) 119.4896 calculate D2E/DX2 analytically ! ! D88 D(21,19,23,17) -113.8491 calculate D2E/DX2 analytically ! ! D89 D(22,19,23,17) 3.2667 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114116 1.128576 0.010296 2 6 0 0.718481 0.535645 -1.318035 3 6 0 0.710410 3.245174 -1.333049 4 6 0 1.110478 2.669518 0.001386 5 1 0 0.399602 0.759586 0.775608 6 1 0 2.107720 0.742760 0.314982 7 1 0 0.395297 3.043960 0.763428 8 1 0 2.102684 3.063501 0.300214 9 6 0 -0.217198 1.180100 -2.120157 10 1 0 -0.814202 0.629243 -2.839930 11 6 0 -0.221029 2.586426 -2.128099 12 1 0 -0.820861 3.125734 -2.854302 13 1 0 0.867058 4.318719 -1.433339 14 1 0 0.879926 -0.538400 -1.405337 15 6 0 2.432238 1.186344 -2.427289 16 1 0 2.170576 0.465323 -3.178320 17 6 0 2.429846 2.587156 -2.436199 18 1 0 2.163378 3.298431 -3.194600 19 6 0 4.171142 1.898583 -1.085441 20 1 0 5.211275 1.898591 -1.437784 21 1 0 4.033842 1.905120 0.003485 22 8 0 3.506668 0.728833 -1.632583 23 8 0 3.501826 3.058826 -1.647035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507500 0.000000 3 C 2.539202 2.709583 0.000000 4 C 1.540972 2.539281 1.507365 0.000000 5 H 1.110129 2.129594 3.274321 2.180047 0.000000 6 H 1.108574 2.153979 3.306140 2.192084 1.769217 7 H 2.180048 3.275451 2.129554 1.110135 2.284410 8 H 2.192089 3.305269 2.153828 1.108599 2.904223 9 C 2.512744 1.390762 2.396775 2.912393 2.990439 10 H 3.477288 2.161953 3.382045 3.992516 3.816073 11 C 2.912160 2.396787 1.390552 2.512871 3.486264 12 H 3.992331 3.382049 2.161774 3.477522 4.501603 13 H 3.510290 3.787746 1.089539 2.199444 4.214900 14 H 2.199471 1.089614 3.788060 3.510379 2.583021 15 C 2.771751 2.142619 2.898419 3.137724 3.817365 16 H 3.423928 2.360971 3.642071 4.011584 4.342405 17 C 3.137506 2.896163 2.146250 2.772965 4.216350 18 H 4.010060 3.638985 2.362059 3.423223 5.031817 19 C 3.337508 3.719217 3.721732 3.338143 4.357217 20 H 4.413227 4.696505 4.699154 4.413850 5.417438 21 H 3.021236 3.822760 3.824561 3.021649 3.887946 22 O 2.929702 2.812517 3.773693 3.489676 3.931182 23 O 3.489093 3.771166 2.815193 2.930426 4.558453 6 7 8 9 10 6 H 0.000000 7 H 2.903278 0.000000 8 H 2.320794 1.769215 0.000000 9 C 3.395057 3.487719 3.845418 0.000000 10 H 4.301625 4.503102 4.928928 1.085325 0.000000 11 C 3.845884 2.991676 3.394694 1.406354 2.165438 12 H 4.929454 3.817551 4.301390 2.165380 2.496541 13 H 4.169335 2.583284 2.471346 3.390908 4.291545 14 H 2.471507 4.215651 4.168660 2.160531 2.508290 15 C 2.796807 4.216698 3.327400 2.667185 3.319639 16 H 3.504865 5.033722 4.342272 2.707781 3.008367 17 C 3.327846 3.819120 2.796765 3.014387 3.810546 18 H 4.341857 4.342448 3.503227 3.362870 4.014515 19 C 2.748604 4.357433 2.748744 4.565565 5.435357 20 H 3.747024 5.417643 3.747131 5.518168 6.315349 21 H 2.271136 3.887606 2.271401 4.806958 5.763367 22 O 2.397970 4.558653 3.340292 3.782664 4.487485 23 O 3.340240 3.932058 2.397790 4.193398 5.094503 11 12 13 14 15 11 C 0.000000 12 H 1.085367 0.000000 13 H 2.160431 2.508270 0.000000 14 H 3.391022 4.291627 4.857217 0.000000 15 C 3.014891 3.811329 3.639986 2.535507 0.000000 16 H 3.364791 4.016400 4.426373 2.411785 1.073492 17 C 2.668720 3.321441 2.538966 3.637860 1.400842 18 H 2.707355 3.008539 2.413187 4.423798 2.263176 19 C 4.566337 5.436439 4.110361 4.107715 2.309032 20 H 5.519020 6.316571 4.972853 4.969966 3.034710 21 H 4.807469 5.764112 4.233018 4.231165 2.998406 22 O 4.194272 5.095610 4.460328 2.925285 1.412542 23 O 3.783415 4.488606 2.928310 4.457893 2.293252 16 17 18 19 20 16 H 0.000000 17 C 2.262772 0.000000 18 H 2.833164 1.073354 0.000000 19 C 3.230579 2.308851 3.230982 0.000000 20 H 3.785443 3.034354 3.786243 1.098190 0.000000 21 H 3.958365 2.998339 3.958244 1.097567 1.861088 22 O 2.060068 2.293187 3.293503 1.452310 2.076527 23 O 3.292919 1.412230 2.060050 1.452425 2.076572 21 22 23 21 H 0.000000 22 O 2.082855 0.000000 23 O 2.082857 2.330043 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 0.702646 0.768588 1.435353 2 6 0 1.092289 1.354765 0.102262 3 6 0 1.095887 -1.354815 0.099663 4 6 0 0.703738 -0.772383 1.433508 5 1 0 1.421751 1.139909 2.195217 6 1 0 -0.288724 1.157432 1.743447 7 1 0 1.422288 -1.144501 2.193518 8 1 0 -0.287528 -1.163357 1.739322 9 6 0 2.022713 0.705097 -0.701766 10 1 0 2.616836 1.251662 -1.427172 11 6 0 2.024222 -0.701255 -0.703262 12 1 0 2.619372 -1.244877 -1.430101 13 1 0 0.936976 -2.428549 0.005128 14 1 0 0.932131 2.428662 0.010867 15 6 0 -0.628300 0.701804 -0.995023 16 1 0 -0.369401 1.418939 -1.750717 17 6 0 -0.628226 -0.699036 -0.997506 18 1 0 -0.366882 -1.414222 -1.754010 19 6 0 -2.361315 -0.001408 0.359149 20 1 0 -3.403275 -0.001321 0.012248 21 1 0 -2.218331 -0.003174 1.447362 22 8 0 -1.697816 1.164724 -0.196828 23 8 0 -1.696827 -1.165316 -0.200593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000472 1.0978115 1.0231954 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.327807919279 1.452420311796 2.712423640568 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.064126361501 2.560134826071 0.193246529076 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.070926300216 -2.560228853095 0.188335233539 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.329872804641 -1.459592254456 2.708936992511 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.686720309778 2.154115269136 4.148359238621 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.545608908472 2.187230304739 3.294637659336 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.687734970819 -2.162793245947 4.145147716548 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.543349458389 -2.198426605071 3.286842479947 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 3.822373052937 1.332439408967 -1.326145124222 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 4.945103473113 2.365297526035 -2.696963332996 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 26 - 29 3.825225175066 -1.325180610384 -1.328972961154 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 30 - 30 4.949895313956 -2.352476232579 -2.702499009829 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.770628544759 -4.589292275922 0.009690913371 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 1.761471807355 4.589506705018 0.020535635163 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.187314079821 1.326216523750 -1.880320636617 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -0.698066418957 2.681405766755 -3.308375892227 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -1.187175322485 -1.320987408257 -1.885012816816 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.693307177795 -2.672492419882 -3.314597706907 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 -4.462237942117 -0.002660619040 0.678693379631 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -6.431257625794 -0.002496206380 0.023144903500 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -4.192037923886 -0.005998889875 2.735117211442 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.208406423522 2.201009202001 -0.371951528292 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.206537641703 -2.202127658018 -0.379066626091 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3655974626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_TS_optTS_PM6_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543293964478E-02 A.U. after 2 cycles NFock= 1 Conv=0.40D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.35D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.70D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.32D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.38D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.55D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.27D-06 Max=5.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.10D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=2.32D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=8.09D-08 Max=1.63D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.84D-08 Max=2.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.51D-09 Max=2.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65775 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50340 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47425 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39271 -0.30821 -0.30189 Alpha virt. eigenvalues -- 0.01159 0.01460 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 1 1 C 1S 0.08111 0.32375 0.02465 -0.30744 -0.28624 2 1PX -0.01142 0.03524 -0.00490 0.00650 0.03059 3 1PY -0.01304 -0.04982 0.01510 0.05654 0.04871 4 1PZ -0.02370 -0.07942 -0.01038 -0.03821 -0.03971 5 2 C 1S 0.07578 0.34958 0.04522 -0.01325 0.03866 6 1PX -0.01827 0.03900 -0.01529 0.02013 0.12707 7 1PY -0.02595 -0.10875 0.00264 0.00188 -0.03204 8 1PZ 0.00107 0.00640 -0.00277 -0.13301 -0.13709 9 3 C 1S 0.07561 0.34932 -0.04595 -0.01503 0.04882 10 1PX -0.01823 0.03875 0.01505 0.02028 0.12773 11 1PY 0.02590 0.10888 0.00235 -0.00149 0.03223 12 1PZ 0.00115 0.00661 0.00275 -0.13290 -0.13720 13 4 C 1S 0.08106 0.32363 -0.02537 -0.30825 -0.28122 14 1PX -0.01142 0.03521 0.00474 0.00650 0.03127 15 1PY 0.01312 0.05014 0.01494 -0.05595 -0.05155 16 1PZ -0.02363 -0.07923 0.01057 -0.03802 -0.04159 17 5 H 1S 0.02516 0.12587 0.00882 -0.14048 -0.12530 18 6 H 1S 0.04718 0.11259 0.02040 -0.14358 -0.13545 19 7 H 1S 0.02514 0.12578 -0.00912 -0.14086 -0.12298 20 8 H 1S 0.04718 0.11253 -0.02061 -0.14391 -0.13317 21 9 C 1S 0.05038 0.35477 0.01454 0.14121 0.38195 22 1PX -0.02396 -0.08926 -0.00884 -0.01453 0.01270 23 1PY -0.00889 -0.06386 0.01141 -0.03162 -0.09692 24 1PZ 0.01352 0.07415 0.00393 -0.03787 -0.02388 25 10 H 1S 0.01265 0.10627 0.00618 0.06588 0.16329 26 11 C 1S 0.05036 0.35473 -0.01550 0.14042 0.38734 27 1PX -0.02395 -0.08932 0.00899 -0.01426 0.01073 28 1PY 0.00883 0.06354 0.01124 0.03225 0.09316 29 1PZ 0.01354 0.07428 -0.00408 -0.03801 -0.02226 30 12 H 1S 0.01265 0.10625 -0.00648 0.06553 0.16577 31 13 H 1S 0.02716 0.11180 -0.02580 -0.00031 0.00186 32 14 H 1S 0.02723 0.11194 0.02563 0.00053 -0.00300 33 15 C 1S 0.29173 0.07939 0.15751 0.36415 -0.22140 34 1PX -0.13037 0.09769 -0.11572 0.00276 0.01658 35 1PY -0.07032 -0.01739 0.11077 -0.07811 0.04107 36 1PZ 0.10457 -0.00679 0.08483 -0.04928 0.00423 37 16 H 1S 0.07242 0.05057 0.06542 0.16196 -0.08416 38 17 C 1S 0.29191 0.07875 -0.15742 0.36386 -0.21965 39 1PX -0.13057 0.09786 0.11538 0.00266 0.01760 40 1PY 0.06980 0.01787 0.11132 0.07847 -0.04233 41 1PZ 0.10500 -0.00704 -0.08450 -0.04895 0.00411 42 18 H 1S 0.07242 0.05037 -0.06547 0.16168 -0.08259 43 19 C 1S 0.33186 -0.11908 0.00051 -0.34964 0.29609 44 1PX 0.15155 -0.02325 0.00002 0.02437 -0.03452 45 1PY 0.00016 0.00020 0.25060 0.00002 0.00070 46 1PZ -0.11792 0.04122 0.00029 -0.04427 0.00185 47 20 H 1S 0.10120 -0.04737 0.00018 -0.15744 0.14575 48 21 H 1S 0.10829 -0.02762 0.00017 -0.18250 0.11998 49 22 O 1S 0.47098 -0.14615 0.62457 -0.04717 0.05298 50 1PX 0.05745 0.03537 0.05462 0.16523 -0.14922 51 1PY -0.21067 0.05199 -0.08873 0.04815 -0.05420 52 1PZ -0.03248 -0.00505 -0.03470 -0.15664 0.10304 53 23 O 1S 0.47162 -0.14766 -0.62391 -0.04703 0.05102 54 1PX 0.05738 0.03519 -0.05472 0.16513 -0.14807 55 1PY 0.21092 -0.05214 -0.08842 -0.04744 0.05325 56 1PZ -0.03193 -0.00508 0.03458 -0.15676 0.10274 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 1 1 C 1S 0.23179 -0.02664 0.17124 -0.31592 -0.15484 2 1PX 0.02816 -0.02644 0.01181 0.02765 0.03870 3 1PY 0.13995 0.00014 0.09368 -0.17139 0.15173 4 1PZ -0.07913 -0.00220 0.00762 -0.03234 -0.19120 5 2 C 1S 0.45438 -0.02376 0.05690 0.06477 0.36571 6 1PX 0.03518 -0.04078 0.02512 0.17620 -0.02615 7 1PY 0.01859 -0.00090 -0.00364 -0.00835 0.13713 8 1PZ 0.00081 -0.01787 0.11111 -0.23799 -0.01579 9 3 C 1S -0.45345 -0.02332 -0.05823 -0.06547 0.36550 10 1PX -0.03245 -0.04068 -0.02469 -0.17612 -0.02635 11 1PY 0.01909 0.00071 -0.00280 -0.00894 -0.13717 12 1PZ -0.00330 -0.01755 -0.11088 0.23806 -0.01607 13 4 C 1S -0.23720 -0.02609 -0.17064 0.31616 -0.15469 14 1PX -0.02786 -0.02639 -0.01201 -0.02743 0.03898 15 1PY 0.13874 -0.00050 0.09422 -0.17128 -0.15130 16 1PZ 0.07867 -0.00228 -0.00685 0.03220 -0.19152 17 5 H 1S 0.10982 -0.02211 0.10099 -0.17601 -0.10278 18 6 H 1S 0.10471 0.00686 0.09171 -0.19321 -0.08806 19 7 H 1S -0.11216 -0.02180 -0.10062 0.17621 -0.10278 20 8 H 1S -0.10723 0.00714 -0.09141 0.19330 -0.08788 21 9 C 1S 0.24156 -0.07771 -0.00938 0.29774 -0.19314 22 1PX -0.07880 -0.02542 0.00895 -0.01666 -0.17535 23 1PY 0.16830 0.01731 -0.00598 0.19891 0.22327 24 1PZ 0.06386 -0.01100 0.02722 -0.01126 0.15063 25 10 H 1S 0.11072 -0.03515 -0.01358 0.19263 -0.13841 26 11 C 1S -0.23384 -0.07757 0.01002 -0.29709 -0.19356 27 1PX 0.07871 -0.02540 -0.00846 0.01654 -0.17487 28 1PY 0.17055 -0.01746 -0.00519 0.19952 -0.22371 29 1PZ -0.06394 -0.01095 -0.02755 0.01133 0.15014 30 12 H 1S -0.10741 -0.03508 0.01394 -0.19225 -0.13869 31 13 H 1S -0.21776 -0.00828 -0.01328 -0.01941 0.25249 32 14 H 1S 0.21777 -0.00857 0.01229 0.01889 0.25249 33 15 C 1S 0.07954 0.26146 -0.33676 -0.09356 -0.04256 34 1PX 0.05096 0.11499 0.02736 0.02458 0.06306 35 1PY 0.05962 -0.21513 -0.22919 -0.06328 0.08102 36 1PZ 0.00145 -0.11264 0.03575 -0.00913 0.03046 37 16 H 1S 0.07065 0.10571 -0.25172 -0.05397 0.01503 38 17 C 1S -0.08548 0.26139 0.33718 0.09348 -0.04137 39 1PX -0.05020 0.11498 -0.02708 -0.02444 0.06265 40 1PY 0.05841 0.21562 -0.22884 -0.06344 -0.08191 41 1PZ -0.00093 -0.11186 -0.03659 0.00879 0.03000 42 18 H 1S -0.07303 0.10564 0.25190 0.05403 0.01603 43 19 C 1S 0.00411 0.43116 0.00017 -0.00003 0.04224 44 1PX -0.00047 -0.09796 -0.00018 -0.00006 -0.02502 45 1PY -0.06684 -0.00037 0.27617 0.10144 0.00061 46 1PZ 0.00009 0.08086 0.00050 0.00012 0.01775 47 20 H 1S 0.00201 0.23012 0.00009 0.00000 0.03095 48 21 H 1S 0.00180 0.23110 0.00011 -0.00005 0.02120 49 22 O 1S -0.09052 -0.37432 0.10951 0.04690 0.03758 50 1PX 0.05312 -0.09063 -0.28281 -0.11641 -0.01584 51 1PY 0.02162 -0.16775 -0.06313 -0.02369 0.03585 52 1PZ -0.02243 0.06975 0.24495 0.06965 0.03501 53 23 O 1S 0.09139 -0.37393 -0.11007 -0.04668 0.03726 54 1PX -0.05711 -0.09086 0.28291 0.11630 -0.01453 55 1PY 0.02290 0.16756 -0.06193 -0.02348 -0.03627 56 1PZ 0.02554 0.07046 -0.24528 -0.06978 0.03370 11 12 13 14 15 O O O O O Eigenvalues -- -0.65775 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S -0.03707 -0.02655 -0.01697 -0.16831 -0.00825 2 1PX 0.01449 -0.23293 -0.02043 0.00297 0.01536 3 1PY -0.03119 0.06289 -0.14504 -0.06462 0.02077 4 1PZ -0.12969 0.02846 -0.14840 -0.17459 -0.08560 5 2 C 1S 0.02668 -0.01442 -0.05556 0.22122 0.00873 6 1PX 0.01860 -0.11355 -0.03100 -0.13870 -0.00536 7 1PY -0.12947 0.12159 -0.29033 0.17459 -0.02479 8 1PZ 0.03979 -0.06258 -0.01544 -0.00360 0.08064 9 3 C 1S 0.02670 -0.01490 -0.05612 -0.22112 0.00994 10 1PX 0.01819 -0.11282 -0.03106 0.13846 -0.00537 11 1PY 0.12913 -0.12150 0.29076 0.17473 0.02430 12 1PZ 0.04006 -0.06292 -0.01469 0.00405 0.08101 13 4 C 1S -0.03705 -0.02609 -0.01653 0.16843 -0.00886 14 1PX 0.01445 -0.23277 -0.02062 -0.00299 0.01580 15 1PY 0.03148 -0.06350 0.14519 -0.06490 -0.02030 16 1PZ -0.12954 0.02859 -0.14771 0.17460 -0.08662 17 5 H 1S -0.07534 -0.08152 -0.11877 -0.17278 -0.03320 18 6 H 1S -0.05299 0.16704 -0.04704 -0.12674 -0.02172 19 7 H 1S -0.07538 -0.08096 -0.11844 0.17294 -0.03389 20 8 H 1S -0.05286 0.16736 -0.04662 0.12662 -0.02247 21 9 C 1S -0.01413 0.02913 -0.03619 -0.23071 0.01966 22 1PX -0.06878 0.07027 -0.19165 -0.12867 0.05252 23 1PY -0.06269 0.03272 -0.19627 -0.13136 -0.06920 24 1PZ 0.11707 -0.16546 0.15856 0.10391 0.04246 25 10 H 1S -0.10081 0.11961 -0.21971 -0.25439 -0.01321 26 11 C 1S -0.01440 0.02962 -0.03554 0.23070 0.01892 27 1PX -0.06893 0.07052 -0.19178 0.12913 0.05172 28 1PY 0.06244 -0.03251 0.19514 -0.13099 0.06965 29 1PZ 0.11724 -0.16573 0.15884 -0.10428 0.04350 30 12 H 1S -0.10102 0.12012 -0.21911 0.25453 -0.01442 31 13 H 1S -0.07851 0.08636 -0.20913 -0.24495 -0.01397 32 14 H 1S -0.07874 0.08669 -0.20855 0.24499 -0.01470 33 15 C 1S -0.07136 0.01610 0.04095 0.03950 -0.02099 34 1PX -0.05297 0.09264 0.14211 0.10784 -0.25409 35 1PY -0.25516 0.06611 0.09479 0.02886 0.18053 36 1PZ 0.25101 0.13388 -0.03128 -0.05753 0.20242 37 16 H 1S -0.26675 0.00198 0.09402 0.08604 -0.07103 38 17 C 1S -0.07133 0.01611 0.04087 -0.03978 -0.02233 39 1PX -0.05330 0.09263 0.14243 -0.10828 -0.25519 40 1PY 0.25433 -0.06657 -0.09474 0.02846 -0.18043 41 1PZ 0.25175 0.13349 -0.03187 0.05824 0.20355 42 18 H 1S -0.26668 0.00233 0.09438 -0.08661 -0.07331 43 19 C 1S -0.09887 0.01920 0.03062 0.00006 0.14285 44 1PX 0.32119 0.22125 -0.05169 -0.00050 -0.31589 45 1PY 0.00022 -0.00049 -0.00054 0.15657 0.00060 46 1PZ -0.05334 0.41430 0.23586 -0.00055 0.15185 47 20 H 1S -0.23985 -0.20491 0.00454 0.00047 0.25919 48 21 H 1S -0.07027 0.30827 0.16752 -0.00057 0.15713 49 22 O 1S -0.14360 -0.00061 0.12564 -0.02668 -0.15337 50 1PX 0.11174 0.23588 0.02294 -0.12733 0.31695 51 1PY -0.27363 0.06589 0.21328 -0.04325 -0.00374 52 1PZ 0.09776 0.21848 0.10845 0.11740 -0.29353 53 23 O 1S -0.14365 -0.00057 0.12566 0.02604 -0.15306 54 1PX 0.11161 0.23608 0.02282 0.12721 0.31854 55 1PY 0.27353 -0.06649 -0.21374 -0.04203 0.00442 56 1PZ 0.09860 0.21810 0.10810 -0.11849 -0.29474 16 17 18 19 20 O O O O O Eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50340 -0.50087 1 1 C 1S 0.07159 -0.03000 -0.00608 -0.03421 -0.00882 2 1PX -0.03910 0.37893 0.19560 -0.19812 -0.06876 3 1PY 0.02564 0.00861 0.26815 0.01287 0.07317 4 1PZ 0.10112 0.20915 -0.22490 0.13293 0.00759 5 2 C 1S -0.11605 -0.02128 0.01445 -0.08572 -0.00288 6 1PX -0.01785 0.20333 -0.15325 -0.15863 -0.00404 7 1PY -0.06133 0.01698 0.04472 0.38768 0.00745 8 1PZ -0.04972 -0.02961 0.35743 -0.06216 0.01767 9 3 C 1S 0.11582 -0.02155 0.01448 0.08574 -0.00474 10 1PX 0.01830 0.20357 -0.15321 0.15746 -0.00816 11 1PY -0.06121 -0.01556 -0.04584 0.38781 -0.01567 12 1PZ 0.04831 -0.02938 0.35752 0.06393 0.01603 13 4 C 1S -0.07155 -0.02959 -0.00612 0.03419 -0.00960 14 1PX 0.03933 0.37887 0.19620 0.19638 -0.07371 15 1PY 0.02662 -0.00868 -0.26733 0.01265 -0.07353 16 1PZ -0.09986 0.20955 -0.22554 -0.13346 0.00997 17 5 H 1S 0.07052 0.26048 0.04178 -0.04091 -0.01782 18 6 H 1S 0.08452 -0.18899 -0.10311 0.14810 0.06051 19 7 H 1S -0.07007 0.26076 0.04157 0.03970 -0.01922 20 8 H 1S -0.08446 -0.18891 -0.10313 -0.14686 0.06417 21 9 C 1S 0.05161 -0.00196 -0.00956 -0.01712 0.01900 22 1PX 0.03323 0.00199 0.24146 0.18608 -0.03970 23 1PY 0.02511 0.11398 -0.27957 0.02284 -0.16997 24 1PZ -0.07517 0.12505 -0.07057 -0.24634 0.07382 25 10 H 1S 0.08425 -0.01888 0.02526 0.19860 -0.10629 26 11 C 1S -0.05176 -0.00162 -0.00935 0.01744 0.01871 27 1PX -0.03413 0.00239 0.24104 -0.18621 -0.03600 28 1PY 0.02424 -0.11437 0.28011 0.02510 0.16920 29 1PZ 0.07534 0.12476 -0.07024 0.24775 0.06845 30 12 H 1S -0.08449 -0.01860 0.02564 -0.20035 -0.10170 31 13 H 1S 0.09257 -0.02057 0.03736 -0.26610 0.01568 32 14 H 1S -0.09282 -0.01963 0.03742 0.26624 0.01000 33 15 C 1S 0.19187 0.03180 0.03631 -0.03595 -0.06828 34 1PX 0.17415 -0.05652 0.03752 0.02137 -0.08365 35 1PY 0.11827 0.01997 -0.06575 0.00085 0.37858 36 1PZ -0.25368 -0.04580 -0.06061 0.03065 -0.18576 37 16 H 1S 0.31487 0.03714 0.01956 -0.01898 0.23047 38 17 C 1S -0.19164 0.03229 0.03604 0.03445 -0.06901 39 1PX -0.17271 -0.05601 0.03745 -0.02286 -0.08259 40 1PY 0.11864 -0.02006 0.06610 -0.00772 -0.37793 41 1PZ 0.25230 -0.04605 -0.06016 -0.03504 -0.18573 42 18 H 1S -0.31429 0.03753 0.01915 0.02436 0.22967 43 19 C 1S -0.00047 0.04240 -0.00936 0.00066 0.06156 44 1PX 0.00114 0.16947 0.03564 0.00427 0.35320 45 1PY 0.33311 -0.00080 0.00025 -0.03267 0.00062 46 1PZ 0.00078 0.31609 0.06648 -0.00148 -0.10017 47 20 H 1S -0.00119 -0.16526 -0.04649 -0.00249 -0.20866 48 21 H 1S 0.00001 0.24254 0.03331 -0.00022 0.00032 49 22 O 1S -0.08212 -0.00311 0.04415 0.01630 -0.12857 50 1PX -0.27961 0.12112 -0.04562 0.06741 -0.01506 51 1PY -0.12360 0.01079 0.06001 0.07257 -0.29090 52 1PZ 0.16115 0.06691 0.08012 0.10068 -0.06495 53 23 O 1S 0.08329 -0.00336 0.04449 -0.01924 -0.12819 54 1PX 0.27784 0.12076 -0.04530 -0.06821 -0.01337 55 1PY -0.12341 -0.01051 -0.06091 0.07969 0.28940 56 1PZ -0.15919 0.06731 0.07969 -0.10142 -0.06121 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48980 -0.47425 -0.46325 -0.43306 1 1 C 1S 0.07688 0.00373 0.01642 0.00292 -0.02698 2 1PX 0.10322 0.10170 -0.21793 -0.19480 0.21508 3 1PY -0.35679 0.00640 -0.01166 0.07752 -0.01924 4 1PZ -0.27648 0.05645 -0.11448 -0.09610 0.33313 5 2 C 1S 0.01081 -0.00471 0.01380 0.01683 -0.03818 6 1PX -0.03050 0.05495 -0.08437 0.21104 0.15210 7 1PY -0.07799 0.05147 -0.21814 -0.03152 0.11245 8 1PZ 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H 0.870159 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870192 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823311 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993171 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823205 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791312 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871851 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876215 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.426032 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425662 Mulliken charges: 1 1 C -0.258326 2 C -0.080401 3 C -0.081203 4 C -0.258173 5 H 0.137802 6 H 0.142544 7 H 0.137791 8 H 0.142542 9 C -0.201765 10 H 0.142162 11 C -0.200967 12 H 0.142104 13 H 0.129841 14 H 0.129808 15 C 0.006999 16 H 0.176689 17 C 0.006829 18 H 0.176795 19 C 0.208688 20 H 0.128149 21 H 0.123785 22 O -0.426032 23 O -0.425662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022020 2 C 0.049407 3 C 0.048638 4 C 0.022160 9 C -0.059603 11 C -0.058863 15 C 0.183688 17 C 0.183624 19 C 0.460622 22 O -0.426032 23 O -0.425662 APT charges: 1 1 C -0.258910 2 C -0.039957 3 C -0.041169 4 C -0.258893 5 H 0.131480 6 H 0.127638 7 H 0.131518 8 H 0.127576 9 C -0.240800 10 H 0.169060 11 C -0.238726 12 H 0.168877 13 H 0.120232 14 H 0.120473 15 C 0.172725 16 H 0.143094 17 C 0.174989 18 H 0.142795 19 C 0.403181 20 H 0.102911 21 H 0.065654 22 O -0.611190 23 O -0.612659 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000208 2 C 0.080516 3 C 0.079063 4 C 0.000201 9 C -0.071740 11 C -0.069849 15 C 0.315819 17 C 0.317784 19 C 0.571746 22 O -0.611190 23 O -0.612659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= -0.0017 Z= 0.2344 Tot= 0.2441 N-N= 3.833655974626D+02 E-N=-6.904650027931D+02 KE=-3.754910093704D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024697 2 O -1.083894 -1.115496 3 O -1.061950 -0.869017 4 O -0.971862 -0.974417 5 O -0.947494 -0.964127 6 O -0.943819 -0.982707 7 O -0.870944 -0.804199 8 O -0.805746 -0.745585 9 O -0.783578 -0.807163 10 O -0.764680 -0.793702 11 O -0.657745 -0.622438 12 O -0.646371 -0.619390 13 O -0.624517 -0.617267 14 O -0.599633 -0.643700 15 O -0.572007 -0.472069 16 O -0.570922 -0.540376 17 O -0.558004 -0.580340 18 O -0.524318 -0.499591 19 O -0.503395 -0.527378 20 O -0.500868 -0.465170 21 O -0.492313 -0.516473 22 O -0.489798 -0.350434 23 O -0.474252 -0.404817 24 O -0.463252 -0.468021 25 O -0.433056 -0.424591 26 O -0.424107 -0.433314 27 O -0.422741 -0.444412 28 O -0.392713 -0.386256 29 O -0.308206 -0.376246 30 O -0.301895 -0.301159 31 V 0.011587 -0.282848 32 V 0.014595 -0.299680 33 V 0.058982 -0.187661 34 V 0.079003 -0.152301 35 V 0.086245 -0.259062 36 V 0.109593 -0.133742 37 V 0.150530 -0.219134 38 V 0.153201 -0.229131 39 V 0.158997 -0.146456 40 V 0.166129 -0.166958 41 V 0.177837 -0.273431 42 V 0.179295 -0.222143 43 V 0.184516 -0.186230 44 V 0.185231 -0.246042 45 V 0.194132 -0.229552 46 V 0.202627 -0.265669 47 V 0.207599 -0.260450 48 V 0.208743 -0.242834 49 V 0.213923 -0.269464 50 V 0.217962 -0.266525 51 V 0.223408 -0.252213 52 V 0.230723 -0.264171 53 V 0.234484 -0.249922 54 V 0.237109 -0.260397 55 V 0.239252 -0.215206 56 V 0.239902 -0.249482 Total kinetic energy from orbitals=-3.754910093704D+01 Exact polarizability: 101.009 0.043 86.912 -7.299 0.008 62.029 Approx polarizability: 81.521 0.053 83.837 -10.162 0.024 46.267 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -959.4977 -2.5568 -2.0211 -0.7366 0.0035 1.0568 Low frequencies --- 2.7218 90.7425 111.8368 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9833895 7.8724216 13.0163842 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -959.4977 90.7425 111.8368 Red. masses -- 6.6448 4.4317 5.2263 Frc consts -- 3.6043 0.0215 0.0385 IR Inten -- 15.8273 0.2231 0.7041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.08 0.15 -0.02 0.00 -0.01 0.06 2 6 0.32 0.07 0.12 0.20 0.07 -0.01 0.23 0.09 0.19 3 6 0.31 -0.07 0.12 -0.20 0.07 0.01 -0.23 0.09 -0.19 4 6 -0.01 0.00 -0.02 -0.08 0.15 0.02 0.00 -0.01 -0.06 5 1 -0.04 -0.02 0.04 0.07 0.10 0.01 -0.15 -0.07 0.23 6 1 -0.01 0.01 -0.07 0.10 0.26 -0.08 -0.06 -0.03 -0.09 7 1 -0.04 0.02 0.04 -0.07 0.10 -0.01 0.15 -0.07 -0.23 8 1 -0.01 -0.01 -0.07 -0.10 0.26 0.08 0.06 -0.03 0.09 9 6 -0.04 0.11 0.05 0.08 -0.07 -0.02 0.09 0.06 0.09 10 1 -0.15 -0.05 -0.16 0.13 -0.17 -0.05 0.15 0.07 0.14 11 6 -0.04 -0.11 0.05 -0.08 -0.07 0.02 -0.09 0.06 -0.09 12 1 -0.15 0.05 -0.16 -0.13 -0.17 0.05 -0.15 0.07 -0.14 13 1 0.01 -0.02 0.02 -0.29 0.07 0.07 -0.23 0.09 -0.21 14 1 0.01 0.02 0.02 0.29 0.07 -0.07 0.23 0.09 0.21 15 6 -0.26 -0.14 -0.19 -0.05 0.04 0.06 -0.05 -0.11 -0.10 16 1 0.30 0.13 0.28 -0.03 0.16 0.18 0.21 -0.12 0.01 17 6 -0.26 0.14 -0.19 0.05 0.04 -0.06 0.05 -0.11 0.10 18 1 0.30 -0.13 0.28 0.03 0.16 -0.18 -0.21 -0.12 -0.01 19 6 -0.02 0.00 0.01 0.00 -0.18 0.00 0.00 0.02 0.00 20 1 -0.02 0.00 0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 21 1 -0.01 0.00 0.01 0.00 -0.32 0.00 0.00 0.21 0.00 22 8 0.00 0.01 0.01 0.00 -0.09 0.17 -0.03 -0.03 -0.18 23 8 0.00 -0.01 0.01 0.01 -0.09 -0.17 0.03 -0.03 0.18 4 5 6 A A A Frequencies -- 166.4819 207.8169 214.4816 Red. masses -- 2.4615 4.3820 1.9806 Frc consts -- 0.0402 0.1115 0.0537 IR Inten -- 8.9363 9.8826 0.0547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.01 0.20 0.00 0.13 0.15 0.01 0.05 2 6 -0.04 0.00 0.00 0.01 0.00 0.08 -0.01 0.03 0.01 3 6 -0.04 0.00 0.00 0.01 0.00 0.08 0.01 0.03 -0.01 4 6 -0.08 0.00 -0.01 0.21 0.00 0.13 -0.15 0.01 -0.05 5 1 -0.08 -0.01 0.00 0.31 0.01 0.03 0.41 -0.19 -0.09 6 1 -0.07 0.02 -0.01 0.24 -0.01 0.26 0.30 0.17 0.30 7 1 -0.08 0.01 0.00 0.33 0.00 0.02 -0.41 -0.19 0.09 8 1 -0.07 -0.02 -0.02 0.25 0.01 0.28 -0.29 0.17 -0.29 9 6 -0.01 0.00 0.04 -0.07 0.00 -0.03 -0.03 0.06 -0.02 10 1 0.02 0.00 0.06 -0.17 0.00 -0.11 -0.08 0.07 -0.06 11 6 -0.01 0.00 0.04 -0.08 0.00 -0.03 0.03 0.06 0.02 12 1 0.02 0.00 0.06 -0.17 0.00 -0.11 0.08 0.07 0.06 13 1 -0.05 0.00 -0.01 -0.01 0.00 0.10 0.10 0.02 -0.01 14 1 -0.05 0.00 -0.01 -0.01 -0.01 0.10 -0.10 0.02 0.01 15 6 0.00 0.00 -0.07 0.02 0.00 0.04 0.02 -0.08 -0.01 16 1 -0.01 0.00 -0.07 0.09 -0.01 0.05 0.04 -0.11 -0.03 17 6 0.00 0.00 -0.07 0.02 0.00 0.04 -0.02 -0.08 0.01 18 1 0.00 0.00 -0.07 0.09 0.01 0.05 -0.04 -0.11 0.03 19 6 0.22 0.00 0.20 -0.01 0.00 -0.01 0.00 0.01 0.00 20 1 0.09 0.00 0.61 -0.09 0.00 0.25 0.00 0.06 0.00 21 1 0.65 0.00 0.15 0.27 0.00 -0.05 0.00 0.01 0.00 22 8 0.01 0.00 -0.07 -0.15 -0.01 -0.19 0.06 -0.02 0.00 23 8 0.01 0.00 -0.07 -0.15 0.01 -0.19 -0.06 -0.02 0.00 7 8 9 A A A Frequencies -- 226.8028 258.4396 357.8111 Red. masses -- 4.7642 4.7871 2.7923 Frc consts -- 0.1444 0.1884 0.2106 IR Inten -- 0.4115 0.8428 1.8028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 -0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 2 6 -0.01 0.04 0.02 0.09 -0.01 -0.09 -0.11 -0.02 -0.05 3 6 0.01 0.05 -0.02 0.09 0.01 -0.09 -0.11 0.02 -0.05 4 6 0.11 0.04 0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 5 1 -0.31 0.18 0.09 -0.06 0.00 -0.06 0.30 -0.01 -0.15 6 1 -0.22 -0.09 -0.19 -0.02 0.01 -0.17 0.19 0.00 0.24 7 1 0.30 0.18 -0.09 -0.05 0.00 -0.06 0.30 0.01 -0.15 8 1 0.22 -0.09 0.18 -0.02 -0.01 -0.17 0.19 0.00 0.24 9 6 0.01 0.07 0.03 0.24 0.00 0.07 0.06 0.00 0.13 10 1 0.04 0.09 0.07 0.40 0.01 0.21 0.18 0.00 0.23 11 6 -0.01 0.07 -0.03 0.24 0.00 0.07 0.06 0.00 0.13 12 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 0.18 0.00 0.23 13 1 0.04 0.04 0.00 0.11 0.01 -0.12 -0.26 0.05 -0.14 14 1 -0.04 0.04 0.00 0.11 -0.01 -0.12 -0.26 -0.05 -0.14 15 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 -0.11 0.00 -0.13 16 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 17 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 -0.11 0.01 -0.13 18 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 19 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 20 1 0.00 0.31 0.00 -0.16 0.00 0.28 0.01 0.00 -0.09 21 1 0.00 -0.08 0.00 0.09 0.00 0.07 -0.08 0.00 -0.01 22 8 0.26 -0.02 0.13 -0.19 -0.01 -0.04 0.02 0.01 0.03 23 8 -0.26 -0.02 -0.13 -0.19 0.01 -0.04 0.02 -0.01 0.03 10 11 12 A A A Frequencies -- 452.5281 517.8465 558.1594 Red. masses -- 2.6292 4.4156 4.9159 Frc consts -- 0.3172 0.6977 0.9023 IR Inten -- 1.7740 0.6699 0.0536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.01 -0.05 0.17 0.17 0.02 -0.09 -0.09 2 6 -0.08 -0.02 -0.04 -0.04 -0.03 0.13 0.08 0.04 -0.05 3 6 0.08 -0.02 0.04 0.04 -0.03 -0.13 -0.08 0.05 0.05 4 6 0.00 0.05 -0.01 0.04 0.17 -0.17 -0.02 -0.09 0.10 5 1 0.12 0.05 -0.10 -0.11 0.14 0.23 -0.10 -0.05 -0.01 6 1 0.06 0.08 0.12 -0.06 0.12 0.17 -0.04 -0.10 -0.24 7 1 -0.12 0.05 0.10 0.10 0.14 -0.23 0.09 -0.05 0.02 8 1 -0.06 0.08 -0.13 0.06 0.13 -0.17 0.04 -0.10 0.24 9 6 0.14 0.00 0.15 -0.16 -0.13 0.04 0.03 0.11 -0.16 10 1 0.42 0.06 0.43 -0.37 -0.06 -0.10 -0.07 0.00 -0.30 11 6 -0.14 0.00 -0.15 0.16 -0.13 -0.04 -0.03 0.11 0.15 12 1 -0.42 0.06 -0.43 0.37 -0.06 0.10 0.07 0.00 0.30 13 1 0.03 -0.01 0.07 -0.09 -0.01 -0.01 -0.11 0.07 -0.11 14 1 -0.03 -0.01 -0.07 0.09 -0.01 0.01 0.11 0.06 0.11 15 6 0.10 -0.01 0.08 0.12 -0.01 0.13 0.23 0.00 0.21 16 1 0.04 -0.03 0.03 0.16 0.03 0.16 0.25 0.05 0.24 17 6 -0.10 -0.01 -0.08 -0.12 -0.01 -0.13 -0.23 0.00 -0.22 18 1 -0.04 -0.02 -0.03 -0.16 0.03 -0.17 -0.25 0.05 -0.24 19 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 -0.02 -0.02 -0.03 -0.01 -0.01 -0.04 -0.02 -0.04 -0.08 23 8 0.02 -0.02 0.03 0.01 -0.01 0.04 0.02 -0.04 0.08 13 14 15 A A A Frequencies -- 571.8470 696.3214 770.5215 Red. masses -- 5.9356 6.8904 5.6565 Frc consts -- 1.1436 1.9684 1.9786 IR Inten -- 1.9403 0.6824 4.7932 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.19 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 2 6 -0.03 0.35 -0.03 0.00 -0.02 -0.01 -0.04 0.07 -0.02 3 6 -0.03 -0.34 -0.03 0.00 0.02 -0.01 0.04 0.06 0.02 4 6 0.05 -0.04 -0.19 -0.02 0.00 -0.01 0.02 -0.02 0.03 5 1 0.16 -0.12 -0.20 0.03 -0.03 -0.03 0.08 -0.03 -0.10 6 1 0.09 -0.05 0.01 0.02 0.05 0.04 0.01 -0.05 0.06 7 1 0.17 0.12 -0.21 0.03 0.03 -0.03 -0.11 -0.06 0.12 8 1 0.09 0.04 0.02 0.02 -0.05 0.04 -0.03 -0.02 -0.09 9 6 -0.15 0.03 0.16 0.01 0.00 -0.01 -0.06 -0.05 0.03 10 1 0.00 -0.19 0.10 0.01 0.01 0.00 0.00 -0.03 0.08 11 6 -0.15 -0.02 0.16 0.01 0.00 -0.01 0.06 -0.04 -0.03 12 1 0.00 0.19 0.11 0.01 -0.01 0.00 0.01 -0.03 -0.08 13 1 0.02 -0.33 -0.04 -0.05 0.03 -0.04 -0.30 0.13 -0.18 14 1 0.02 0.34 -0.04 -0.05 -0.03 -0.04 0.31 0.13 0.18 15 6 0.07 0.00 0.09 -0.14 0.02 0.14 0.12 0.25 -0.17 16 1 0.12 -0.02 0.08 0.17 -0.31 -0.08 0.13 0.26 -0.16 17 6 0.07 0.00 0.09 -0.14 -0.02 0.14 -0.12 0.25 0.17 18 1 0.11 0.03 0.08 0.17 0.31 -0.08 -0.16 0.27 0.14 19 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 -0.17 0.00 20 1 0.02 0.00 -0.01 0.24 0.00 -0.19 0.00 0.13 0.00 21 1 0.02 0.00 -0.01 0.36 0.00 -0.21 0.00 0.09 0.00 22 8 0.01 0.00 -0.01 -0.01 0.37 0.00 0.16 -0.15 -0.10 23 8 0.01 -0.01 -0.01 0.00 -0.37 0.00 -0.16 -0.15 0.10 16 17 18 A A A Frequencies -- 772.0547 792.4747 829.4510 Red. masses -- 1.2644 1.1544 2.3446 Frc consts -- 0.4440 0.4272 0.9504 IR Inten -- 8.7303 63.8900 11.0670 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 2 6 0.00 0.04 0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 3 6 0.00 -0.04 0.01 0.02 -0.02 0.02 0.03 0.12 0.02 4 6 0.09 0.00 0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 5 1 -0.30 0.25 0.23 0.11 -0.09 -0.05 0.16 -0.05 -0.25 6 1 -0.15 -0.24 -0.31 0.06 0.09 0.12 0.04 -0.04 0.09 7 1 -0.30 -0.25 0.22 0.11 0.09 -0.06 -0.16 -0.05 0.24 8 1 -0.15 0.24 -0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 9 6 -0.01 -0.01 0.00 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 10 1 0.07 -0.01 0.07 0.33 0.05 0.30 0.02 -0.03 0.16 11 6 -0.01 0.01 0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 12 1 0.07 0.01 0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 13 1 0.07 -0.05 0.04 0.40 -0.09 0.24 -0.29 0.17 -0.13 14 1 0.06 0.05 0.04 0.39 0.09 0.24 0.30 0.17 0.13 15 6 -0.02 0.02 -0.02 -0.02 0.02 -0.03 -0.07 -0.07 0.05 16 1 -0.22 -0.09 -0.19 -0.10 -0.01 -0.08 0.24 0.10 0.32 17 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 18 1 -0.22 0.08 -0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.33 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 20 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.00 21 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 19 20 21 A A A Frequencies -- 858.8333 860.7101 933.3375 Red. masses -- 1.3167 1.1792 1.7241 Frc consts -- 0.5722 0.5147 0.8849 IR Inten -- 20.3606 19.6014 3.0814 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.03 -0.01 0.00 0.06 -0.03 -0.05 2 6 0.00 0.06 0.00 -0.03 -0.04 -0.02 0.01 0.08 0.00 3 6 -0.02 0.07 -0.01 -0.03 0.01 -0.01 -0.01 0.08 -0.01 4 6 0.00 -0.02 0.01 0.03 0.02 0.00 -0.06 -0.03 0.04 5 1 -0.01 -0.03 0.01 -0.08 0.14 0.01 -0.07 -0.04 0.07 6 1 -0.01 -0.06 -0.02 -0.05 -0.11 -0.08 -0.01 -0.06 -0.20 7 1 -0.02 -0.09 -0.01 -0.08 -0.12 0.02 0.07 -0.05 -0.07 8 1 -0.01 -0.01 -0.01 -0.05 0.12 -0.09 0.01 -0.05 0.20 9 6 -0.04 -0.03 0.01 -0.04 0.02 -0.04 0.01 -0.04 0.13 10 1 0.07 -0.03 0.10 0.27 0.06 0.27 -0.31 -0.08 -0.19 11 6 0.02 -0.03 -0.02 -0.05 0.00 -0.03 -0.01 -0.04 -0.12 12 1 0.04 -0.05 0.01 0.27 -0.05 0.28 0.30 -0.08 0.18 13 1 -0.22 0.11 -0.09 -0.12 0.03 -0.01 0.44 -0.02 0.30 14 1 0.16 0.09 0.08 -0.19 -0.06 -0.04 -0.43 -0.02 -0.29 15 6 0.06 -0.01 0.02 -0.01 -0.02 0.01 0.02 0.02 0.01 16 1 -0.34 -0.23 -0.33 0.43 0.21 0.39 0.06 -0.01 -0.01 17 6 -0.06 0.00 -0.01 0.01 0.03 0.02 -0.02 0.02 -0.01 18 1 0.48 -0.30 0.46 0.28 -0.11 0.24 -0.05 -0.02 0.01 19 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 20 1 0.00 -0.08 0.00 0.01 0.02 0.00 0.00 -0.03 0.00 21 1 0.00 -0.04 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 22 8 -0.03 0.01 0.02 0.02 0.00 -0.01 0.00 0.01 0.00 23 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 945.8636 957.8864 978.2251 Red. masses -- 1.4045 1.4636 2.1224 Frc consts -- 0.7404 0.7912 1.1966 IR Inten -- 0.1671 1.4278 45.9851 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 -0.06 0.01 -0.02 0.00 0.00 0.01 2 6 -0.06 -0.05 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 3 6 -0.06 0.05 -0.01 0.01 -0.04 0.00 0.00 0.01 0.00 4 6 0.03 0.05 -0.05 0.06 0.01 0.02 0.00 -0.01 0.00 5 1 0.00 0.09 -0.08 0.13 0.03 -0.18 -0.03 -0.02 0.03 6 1 -0.02 -0.15 -0.05 0.03 0.04 0.18 0.00 -0.02 0.00 7 1 -0.01 -0.08 -0.07 -0.13 0.03 0.18 0.03 -0.02 -0.03 8 1 -0.02 0.15 -0.05 -0.03 0.04 -0.18 0.00 -0.02 0.00 9 6 0.02 -0.01 0.06 0.10 0.03 0.07 0.01 0.00 0.01 10 1 -0.24 -0.01 -0.15 -0.40 -0.01 -0.38 -0.03 -0.02 -0.04 11 6 0.02 0.01 0.06 -0.10 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.25 0.01 -0.16 0.40 -0.01 0.38 0.03 -0.02 0.04 13 1 0.40 -0.05 0.32 -0.26 0.02 -0.13 0.05 0.00 0.05 14 1 0.41 0.05 0.32 0.26 0.02 0.14 -0.05 0.00 -0.05 15 6 -0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.03 0.01 0.03 16 1 0.13 0.18 0.19 -0.02 -0.03 -0.03 -0.43 0.29 0.14 17 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.03 0.01 -0.03 18 1 0.13 -0.18 0.19 0.02 -0.03 0.03 0.43 0.29 -0.14 19 6 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.23 0.00 20 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.56 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 22 8 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.13 -0.01 23 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.13 0.01 25 26 27 A A A Frequencies -- 986.9253 1001.0080 1008.2517 Red. masses -- 1.4889 2.3656 1.6365 Frc consts -- 0.8545 1.3966 0.9802 IR Inten -- 1.2122 10.6466 2.0306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.16 0.13 0.13 0.01 -0.04 2 6 0.00 0.00 0.00 -0.02 0.07 -0.09 -0.06 -0.07 -0.01 3 6 0.00 0.00 0.00 -0.02 -0.07 -0.09 0.06 -0.07 0.01 4 6 0.00 0.00 0.00 -0.03 -0.16 0.13 -0.13 0.01 0.04 5 1 -0.01 0.01 0.01 -0.04 0.23 0.05 -0.15 0.12 0.15 6 1 0.00 0.01 0.00 -0.03 0.13 0.09 0.00 0.13 -0.43 7 1 -0.01 -0.01 0.01 -0.04 -0.24 0.05 0.15 0.12 -0.14 8 1 0.00 -0.01 0.00 -0.03 -0.13 0.08 -0.01 0.13 0.43 9 6 0.00 0.00 0.00 0.04 -0.02 -0.01 -0.02 0.02 0.05 10 1 0.00 0.00 0.00 -0.01 -0.13 -0.15 -0.15 0.20 0.07 11 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.02 0.02 -0.05 12 1 0.00 0.00 0.00 -0.01 0.12 -0.14 0.15 0.20 -0.07 13 1 0.00 0.00 -0.01 0.33 -0.11 -0.24 -0.27 0.02 -0.25 14 1 0.00 0.00 -0.01 0.33 0.11 -0.25 0.28 0.02 0.25 15 6 -0.01 0.00 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.00 16 1 0.01 -0.01 0.00 0.09 0.26 0.24 -0.01 0.02 0.02 17 6 -0.01 0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.01 0.00 18 1 0.01 0.01 0.00 0.09 -0.26 0.24 0.01 0.01 -0.02 19 6 0.13 0.00 0.14 0.03 0.00 -0.03 0.00 0.01 0.00 20 1 0.32 0.00 -0.62 0.02 0.00 0.00 0.00 0.01 0.00 21 1 -0.66 0.00 0.18 0.06 0.00 -0.03 0.00 0.01 0.00 22 8 -0.03 0.00 -0.04 -0.01 0.01 0.02 0.00 0.00 0.00 23 8 -0.03 0.00 -0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1029.7612 1045.1213 1052.9928 Red. masses -- 1.0700 1.8258 2.1232 Frc consts -- 0.6685 1.1750 1.3871 IR Inten -- 0.3717 41.2118 14.0621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.02 -0.02 0.04 -0.01 0.13 2 6 0.00 0.01 -0.01 0.02 0.00 0.03 -0.08 0.08 -0.11 3 6 0.00 0.01 0.01 0.02 0.00 0.03 0.08 0.08 0.11 4 6 0.00 0.00 -0.01 0.00 0.02 -0.02 -0.04 -0.02 -0.13 5 1 -0.01 0.00 0.02 -0.01 -0.14 0.06 -0.17 -0.13 0.32 6 1 -0.01 -0.02 0.00 0.02 0.03 -0.03 -0.08 -0.26 0.04 7 1 0.01 0.00 -0.02 -0.01 0.14 0.06 0.18 -0.13 -0.33 8 1 0.01 -0.02 0.00 0.02 -0.03 -0.03 0.08 -0.25 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 10 1 0.00 -0.02 -0.01 0.02 0.02 0.02 0.08 -0.30 -0.21 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 12 1 0.00 -0.02 0.01 0.02 -0.02 0.03 -0.08 -0.30 0.21 13 1 -0.01 0.01 0.01 -0.16 0.03 -0.01 -0.23 0.12 -0.05 14 1 0.01 0.01 -0.01 -0.16 -0.03 -0.01 0.23 0.12 0.05 15 6 -0.01 0.00 0.02 0.00 0.03 0.01 -0.05 -0.02 0.01 16 1 -0.07 0.06 0.05 -0.41 0.40 0.22 0.06 0.00 0.06 17 6 0.01 0.00 -0.02 0.00 -0.03 0.01 0.05 -0.01 -0.01 18 1 0.07 0.06 -0.05 -0.41 -0.40 0.21 -0.05 0.01 -0.06 19 6 0.00 0.03 0.00 0.17 0.00 -0.14 0.00 -0.04 0.00 20 1 0.00 -0.62 0.00 0.14 0.00 -0.13 0.00 0.09 0.00 21 1 0.00 0.77 0.00 0.16 0.00 -0.11 0.00 -0.05 0.00 22 8 0.02 -0.02 0.02 -0.06 -0.05 0.04 0.02 0.02 -0.02 23 8 -0.02 -0.02 -0.02 -0.06 0.05 0.04 -0.02 0.02 0.02 31 32 33 A A A Frequencies -- 1068.6714 1086.3540 1108.8197 Red. masses -- 4.2527 3.3635 1.4944 Frc consts -- 2.8616 2.3387 1.0825 IR Inten -- 1.8292 30.9650 2.3765 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.01 -0.01 -0.01 0.05 0.05 -0.04 2 6 -0.02 0.03 -0.02 0.00 0.03 0.03 -0.01 -0.07 0.02 3 6 0.02 0.03 0.02 0.00 -0.03 0.03 -0.01 0.07 0.02 4 6 -0.02 0.00 -0.03 0.01 0.01 -0.01 0.05 -0.05 -0.04 5 1 -0.04 -0.03 0.08 -0.02 -0.31 0.18 -0.03 -0.28 0.19 6 1 -0.02 -0.06 -0.01 0.04 0.16 -0.11 0.07 0.35 -0.31 7 1 0.04 -0.03 -0.08 -0.02 0.31 0.18 -0.03 0.28 0.19 8 1 0.02 -0.06 0.01 0.04 -0.16 -0.11 0.07 -0.35 -0.32 9 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.06 0.04 10 1 0.03 -0.08 -0.03 0.01 0.01 0.00 -0.04 -0.01 0.09 11 6 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.06 0.06 0.04 12 1 -0.03 -0.08 0.03 0.01 -0.01 0.00 -0.04 0.01 0.09 13 1 -0.04 0.04 -0.04 -0.16 0.00 0.02 0.22 0.05 -0.27 14 1 0.03 0.04 0.04 -0.17 0.00 0.02 0.22 -0.05 -0.27 15 6 0.16 -0.03 -0.21 0.15 0.04 -0.14 -0.03 0.00 0.01 16 1 0.48 0.10 0.10 -0.02 0.38 0.12 0.06 -0.04 0.01 17 6 -0.16 -0.03 0.21 0.15 -0.04 -0.15 -0.03 0.00 0.01 18 1 -0.48 0.08 -0.10 -0.02 -0.38 0.12 0.06 0.04 0.01 19 6 0.00 0.22 0.00 -0.12 0.00 0.11 0.00 0.00 0.00 20 1 0.00 -0.36 0.00 -0.12 0.00 0.16 0.01 0.00 -0.02 21 1 0.00 -0.22 0.00 -0.21 0.00 0.10 0.03 0.00 -0.01 22 8 -0.14 -0.05 0.12 -0.06 0.17 0.04 0.02 -0.02 -0.01 23 8 0.14 -0.05 -0.12 -0.07 -0.17 0.04 0.02 0.02 -0.01 34 35 36 A A A Frequencies -- 1142.5741 1143.5693 1168.6142 Red. masses -- 1.1135 1.4773 2.0570 Frc consts -- 0.8564 1.1382 1.6551 IR Inten -- 1.0352 15.2960 118.5475 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.01 -0.01 0.04 -0.05 0.01 0.03 -0.01 2 6 0.01 0.00 0.02 0.05 -0.06 0.06 -0.01 0.01 0.02 3 6 -0.01 0.00 -0.02 0.05 0.06 0.06 -0.01 -0.01 0.02 4 6 -0.07 0.00 -0.01 -0.01 -0.04 -0.05 0.01 -0.03 -0.01 5 1 0.01 0.51 -0.20 0.11 0.33 -0.28 -0.01 -0.04 0.03 6 1 -0.07 -0.41 0.13 -0.05 -0.22 0.13 -0.01 -0.02 0.02 7 1 -0.01 0.50 0.19 0.11 -0.33 -0.29 -0.01 0.04 0.03 8 1 0.07 -0.41 -0.13 -0.05 0.22 0.13 -0.01 0.02 0.02 9 6 0.00 0.00 0.00 -0.05 -0.04 0.02 0.02 0.01 -0.01 10 1 0.01 -0.02 -0.01 -0.06 0.11 0.12 -0.13 0.30 0.08 11 6 0.00 0.00 0.00 -0.05 0.04 0.02 0.02 -0.01 -0.01 12 1 -0.01 -0.02 0.01 -0.06 -0.11 0.12 -0.13 -0.30 0.08 13 1 0.05 0.00 -0.09 0.13 0.07 -0.35 0.03 -0.02 -0.02 14 1 -0.05 0.00 0.08 0.13 -0.07 -0.36 0.03 0.02 -0.02 15 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 16 1 -0.01 -0.02 -0.02 -0.16 0.06 -0.02 0.44 -0.33 -0.20 17 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 18 1 0.00 -0.02 0.02 -0.16 -0.06 -0.02 0.44 0.33 -0.20 19 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.11 0.00 -0.09 20 1 0.00 0.01 0.00 -0.01 0.00 0.03 0.03 0.00 0.05 21 1 0.00 0.00 0.00 -0.04 0.00 0.01 -0.04 0.00 -0.03 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 -0.11 -0.04 0.09 23 8 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.11 0.04 0.09 37 38 39 A A A Frequencies -- 1173.5764 1189.6699 1192.1768 Red. masses -- 1.3218 1.0305 1.3217 Frc consts -- 1.0726 0.8593 1.1068 IR Inten -- 55.0830 0.2394 0.7287 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.02 0.03 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 4 6 0.01 -0.05 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.03 -0.06 0.07 0.00 -0.05 0.03 -0.02 -0.01 0.01 6 1 0.00 -0.01 0.02 -0.04 -0.18 0.06 0.01 0.01 0.00 7 1 -0.03 0.06 0.07 0.00 -0.05 -0.03 0.02 -0.01 -0.01 8 1 0.00 0.01 0.02 0.04 -0.18 -0.06 -0.01 0.01 0.00 9 6 0.04 0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 -0.25 0.60 0.17 -0.13 0.31 0.11 0.00 0.00 0.00 11 6 0.04 -0.04 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 12 1 -0.24 -0.60 0.17 0.13 0.31 -0.11 0.00 0.00 0.00 13 1 0.00 -0.04 0.04 -0.30 -0.01 0.49 -0.01 0.00 0.02 14 1 0.00 0.04 0.04 0.30 -0.01 -0.49 0.01 0.00 -0.02 15 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.05 0.06 0.04 16 1 -0.10 0.10 0.08 0.01 0.01 0.01 0.38 -0.39 -0.22 17 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.05 0.06 -0.04 18 1 -0.10 -0.10 0.08 -0.01 0.01 -0.01 -0.38 -0.39 0.22 19 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.00 20 1 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.38 0.00 21 1 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.38 0.00 22 8 0.04 0.01 -0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 23 8 0.04 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 40 41 42 A A A Frequencies -- 1201.3410 1271.8224 1282.0495 Red. masses -- 1.0819 1.1163 1.4000 Frc consts -- 0.9200 1.0638 1.3558 IR Inten -- 8.0486 15.4804 2.8878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.02 -0.03 -0.06 0.00 0.12 -0.01 2 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.02 3 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.02 4 6 0.00 -0.04 0.01 -0.02 -0.03 0.06 0.00 -0.12 -0.01 5 1 0.11 0.32 -0.23 -0.38 0.18 0.23 0.23 -0.25 -0.08 6 1 0.04 0.37 -0.29 0.24 0.19 0.41 -0.19 -0.29 -0.17 7 1 0.11 -0.32 -0.23 0.38 0.18 -0.23 0.23 0.24 -0.07 8 1 0.04 -0.37 -0.29 -0.24 0.19 -0.41 -0.19 0.29 -0.17 9 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.02 0.05 0.03 0.00 0.00 0.00 0.06 -0.11 -0.04 11 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 -0.02 -0.05 0.03 0.00 0.00 0.00 0.06 0.11 -0.04 13 1 -0.14 0.00 0.28 -0.02 0.00 0.04 -0.08 0.01 0.20 14 1 -0.14 0.00 0.28 0.02 0.01 -0.04 -0.08 -0.01 0.20 15 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 16 1 -0.06 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 17 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 18 1 -0.06 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 20 1 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.10 0.00 0.38 21 1 0.01 0.00 0.00 0.00 -0.06 0.00 -0.39 0.00 0.03 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1284.7602 1287.6796 1301.6350 Red. masses -- 1.5349 1.1833 1.5575 Frc consts -- 1.4927 1.1560 1.5547 IR Inten -- 5.1934 36.4701 5.4402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.06 0.02 0.04 -0.07 0.00 0.01 0.00 2 6 0.01 0.03 -0.04 0.00 -0.02 0.02 0.01 0.01 -0.02 3 6 0.01 -0.03 -0.04 0.00 0.02 0.02 -0.01 0.01 0.02 4 6 -0.01 0.12 0.06 0.02 -0.04 -0.07 0.00 0.01 0.00 5 1 0.07 0.03 -0.08 -0.30 0.18 0.18 -0.05 -0.02 0.05 6 1 -0.01 0.09 -0.16 0.19 0.18 0.34 0.02 -0.03 0.09 7 1 0.07 -0.03 -0.08 -0.30 -0.18 0.18 0.05 -0.02 -0.05 8 1 -0.01 -0.09 -0.16 0.19 -0.18 0.34 -0.02 -0.02 -0.09 9 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 10 1 -0.07 0.14 0.05 0.03 -0.06 -0.02 -0.06 0.13 0.05 11 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 12 1 -0.07 -0.14 0.05 0.03 0.06 -0.02 0.06 0.13 -0.05 13 1 0.11 -0.02 -0.23 -0.05 0.01 0.12 0.05 0.01 -0.09 14 1 0.11 0.02 -0.23 -0.05 -0.01 0.12 -0.05 0.01 0.09 15 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.06 -0.05 -0.05 16 1 -0.03 0.01 0.02 -0.02 0.01 0.01 -0.11 0.15 0.09 17 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.06 -0.05 0.05 18 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 0.11 0.15 -0.09 19 6 0.06 0.00 -0.05 0.03 0.00 -0.03 0.00 -0.14 0.00 20 1 -0.15 0.00 0.56 -0.10 0.00 0.35 0.00 0.64 0.00 21 1 -0.58 0.00 0.04 -0.36 0.00 0.02 0.00 0.61 0.00 22 8 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.05 0.04 0.03 23 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.05 0.04 -0.03 46 47 48 A A A Frequencies -- 1305.0173 1346.7272 1384.7955 Red. masses -- 1.3365 1.8657 4.6631 Frc consts -- 1.3411 1.9937 5.2686 IR Inten -- 0.2879 20.1893 28.2676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 -0.04 -0.11 0.13 -0.01 -0.03 -0.03 2 6 0.04 0.02 -0.07 0.03 0.05 -0.07 -0.01 0.08 0.15 3 6 -0.04 0.02 0.07 -0.03 0.05 0.07 -0.01 -0.08 0.15 4 6 0.01 0.04 0.00 0.04 -0.11 -0.13 -0.01 0.03 -0.03 5 1 -0.03 -0.16 0.10 0.01 0.39 -0.19 0.09 0.22 -0.21 6 1 -0.03 -0.16 0.13 0.09 0.42 -0.17 0.01 0.13 -0.12 7 1 0.03 -0.16 -0.10 -0.01 0.39 0.19 0.09 -0.22 -0.21 8 1 0.03 -0.16 -0.13 -0.09 0.42 0.17 0.01 -0.13 -0.12 9 6 0.03 -0.06 -0.02 0.01 -0.03 0.00 0.07 -0.16 -0.06 10 1 -0.20 0.41 0.15 -0.10 0.20 0.07 -0.02 -0.06 -0.07 11 6 -0.03 -0.06 0.02 -0.01 -0.03 0.00 0.07 0.16 -0.06 12 1 0.19 0.41 -0.14 0.10 0.20 -0.07 -0.02 0.06 -0.07 13 1 0.21 0.01 -0.33 0.02 0.03 0.02 -0.19 -0.02 -0.08 14 1 -0.21 0.01 0.33 -0.02 0.03 -0.01 -0.19 0.02 -0.08 15 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.10 0.30 -0.02 16 1 0.04 -0.04 -0.02 0.01 0.00 0.01 0.38 0.11 -0.02 17 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.10 -0.30 -0.02 18 1 -0.04 -0.04 0.02 -0.01 0.00 -0.01 0.38 -0.11 -0.02 19 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 20 1 0.00 -0.16 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 23 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.03 0.03 -0.01 49 50 51 A A A Frequencies -- 1443.7847 1549.3784 1598.3515 Red. masses -- 3.5456 8.6804 7.9385 Frc consts -- 4.3545 12.2773 11.9491 IR Inten -- 2.2717 20.8034 6.8971 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 0.00 0.02 0.02 0.02 -0.01 -0.05 2 6 -0.14 0.01 0.18 0.12 -0.13 -0.16 -0.24 0.15 0.28 3 6 -0.14 -0.01 0.18 0.12 0.13 -0.16 0.24 0.15 -0.28 4 6 0.02 0.01 -0.04 0.00 -0.02 0.02 -0.02 -0.01 0.05 5 1 0.03 0.08 -0.07 -0.04 -0.10 0.09 0.04 0.05 -0.05 6 1 0.01 0.13 -0.15 0.01 -0.10 0.11 -0.02 0.10 -0.16 7 1 0.03 -0.08 -0.07 -0.04 0.10 0.09 -0.04 0.05 0.06 8 1 0.01 -0.13 -0.15 0.01 0.10 0.11 0.02 0.10 0.16 9 6 0.07 0.23 -0.07 -0.14 0.35 0.12 0.26 -0.18 -0.23 10 1 0.23 -0.19 -0.20 0.02 0.04 0.06 -0.06 0.32 0.00 11 6 0.07 -0.23 -0.07 -0.14 -0.35 0.11 -0.26 -0.19 0.23 12 1 0.23 0.19 -0.20 0.02 -0.04 0.06 0.06 0.32 0.00 13 1 0.27 -0.06 -0.35 0.07 0.09 -0.09 -0.03 0.15 0.10 14 1 0.27 0.06 -0.35 0.07 -0.09 -0.09 0.03 0.15 -0.10 15 6 0.00 -0.03 0.00 0.01 0.37 0.02 -0.01 -0.01 -0.01 16 1 -0.04 0.00 0.01 0.16 0.09 -0.22 0.00 0.01 0.02 17 6 0.00 0.03 0.00 0.01 -0.37 0.01 0.01 -0.01 0.01 18 1 -0.04 0.00 0.01 0.16 -0.09 -0.22 0.01 0.01 -0.02 19 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2651.0716 2657.0473 2673.2342 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4669 4.5559 4.5880 IR Inten -- 0.1848 25.9120 76.3023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 5 1 0.31 0.17 0.36 0.01 0.00 0.01 0.30 0.18 0.36 6 1 0.43 -0.18 -0.16 0.02 -0.01 -0.01 0.43 -0.18 -0.16 7 1 -0.31 0.18 -0.36 0.01 0.00 0.01 0.30 -0.18 0.36 8 1 -0.43 -0.18 0.16 0.02 0.01 -0.01 0.43 0.18 -0.16 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.64 0.00 -0.17 0.05 0.00 0.01 21 1 0.00 0.00 0.00 -0.05 0.00 -0.74 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1549 2732.6566 2733.9166 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6052 IR Inten -- 30.3669 9.0628 43.2290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.03 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.02 0.03 5 1 -0.02 -0.01 -0.02 0.31 0.15 0.33 -0.33 -0.16 -0.34 6 1 -0.01 0.00 0.00 -0.44 0.16 0.13 0.45 -0.17 -0.14 7 1 -0.02 0.01 -0.02 -0.32 0.16 -0.34 -0.32 0.15 -0.33 8 1 -0.01 0.00 0.00 0.45 0.17 -0.14 0.44 0.16 -0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 13 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 -0.02 -0.12 -0.01 14 1 0.00 0.00 0.00 0.02 -0.13 0.01 -0.02 0.13 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 19 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.70 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3298 2741.4580 2747.5284 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7795 IR Inten -- 32.2305 38.6408 176.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 -0.01 0.02 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.06 0.03 0.06 -0.05 -0.02 -0.05 -0.01 -0.01 -0.01 6 1 -0.10 0.04 0.03 0.09 -0.03 -0.03 0.02 -0.01 -0.01 7 1 -0.05 0.03 -0.06 -0.05 0.02 -0.05 0.01 0.00 0.01 8 1 0.09 0.03 -0.03 0.09 0.03 -0.03 -0.02 -0.01 0.01 9 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 10 1 -0.08 -0.07 0.10 0.07 0.06 -0.08 0.04 0.03 -0.05 11 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 12 1 0.08 -0.07 -0.09 0.07 -0.07 -0.09 -0.03 0.03 0.04 13 1 0.10 0.61 0.05 0.11 0.66 0.06 -0.04 -0.23 -0.02 14 1 -0.10 0.63 -0.05 0.10 -0.63 0.06 0.04 -0.24 0.02 15 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.04 -0.03 16 1 -0.07 -0.16 0.17 0.05 0.12 -0.13 -0.18 -0.45 0.48 17 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 0.04 0.03 18 1 0.06 -0.16 -0.17 0.05 -0.13 -0.13 0.17 -0.42 -0.45 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6415 2759.1070 2770.1350 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8239 4.7988 4.8727 IR Inten -- 80.6549 75.2064 144.5056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 6 1 0.02 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.01 -0.01 7 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 8 1 0.02 0.01 -0.01 -0.01 0.00 0.00 0.03 0.01 -0.01 9 6 -0.01 0.00 0.01 0.03 0.03 -0.03 0.03 0.02 -0.04 10 1 0.10 0.09 -0.12 -0.38 -0.34 0.45 -0.37 -0.34 0.45 11 6 -0.01 0.00 0.01 -0.03 0.03 0.03 0.03 -0.02 -0.04 12 1 0.10 -0.09 -0.12 0.38 -0.34 -0.46 -0.37 0.34 0.44 13 1 0.02 0.15 0.01 -0.03 -0.16 -0.01 0.03 0.16 0.01 14 1 0.02 -0.14 0.01 0.03 -0.15 0.01 0.03 -0.16 0.01 15 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 -0.17 -0.43 0.45 0.00 -0.01 0.01 -0.04 -0.09 0.10 17 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 -0.18 0.45 0.48 0.00 -0.01 -0.01 -0.04 0.09 0.10 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.840211643.944531763.82850 X 0.99984 0.00000 -0.01797 Y -0.00001 1.00000 -0.00042 Z 0.01797 0.00042 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90005 1.09781 1.02320 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.5 (Joules/Mol) 112.13444 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.56 160.91 239.53 299.00 308.59 (Kelvin) 326.32 371.84 514.81 651.09 745.06 803.07 822.76 1001.85 1108.61 1110.81 1140.19 1193.39 1235.67 1238.37 1342.86 1360.89 1378.18 1407.45 1419.96 1440.23 1450.65 1481.59 1503.69 1515.02 1537.58 1563.02 1595.34 1643.91 1645.34 1681.37 1688.51 1711.67 1715.27 1728.46 1829.87 1844.58 1848.48 1852.68 1872.76 1877.63 1937.64 1992.41 2077.28 2229.21 2299.67 3814.30 3822.89 3846.18 3880.60 3931.68 3933.49 3938.40 3944.34 3953.08 3960.43 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.528 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407407D-66 -66.389971 -152.868558 Total V=0 0.638332D+16 15.805047 36.392465 Vib (Bot) 0.930263D-80 -80.031394 -184.279095 Vib (Bot) 1 0.226552D+01 0.355167 0.817802 Vib (Bot) 2 0.183062D+01 0.262599 0.604657 Vib (Bot) 3 0.121187D+01 0.083458 0.192168 Vib (Bot) 4 0.956560D+00 -0.019288 -0.044412 Vib (Bot) 5 0.924351D+00 -0.034163 -0.078664 Vib (Bot) 6 0.869620D+00 -0.060671 -0.139699 Vib (Bot) 7 0.752131D+00 -0.123707 -0.284845 Vib (Bot) 8 0.513000D+00 -0.289882 -0.667479 Vib (Bot) 9 0.378175D+00 -0.422307 -0.972397 Vib (Bot) 10 0.312317D+00 -0.505404 -1.163736 Vib (Bot) 11 0.278954D+00 -0.554467 -1.276707 Vib (Bot) 12 0.268646D+00 -0.570819 -1.314360 Vib (V=0) 0.145755D+03 2.163624 4.981928 Vib (V=0) 1 0.282003D+01 0.450254 1.036749 Vib (V=0) 2 0.239768D+01 0.379791 0.874501 Vib (V=0) 3 0.181097D+01 0.257911 0.593862 Vib (V=0) 4 0.157935D+01 0.198480 0.457016 Vib (V=0) 5 0.155092D+01 0.190588 0.438846 Vib (V=0) 6 0.150311D+01 0.176992 0.407539 Vib (V=0) 7 0.140316D+01 0.147108 0.338728 Vib (V=0) 8 0.121636D+01 0.085062 0.195862 Vib (V=0) 9 0.112691D+01 0.051889 0.119480 Vib (V=0) 10 0.108953D+01 0.037238 0.085744 Vib (V=0) 11 0.107255D+01 0.030418 0.070041 Vib (V=0) 12 0.106760D+01 0.028409 0.065414 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594078D+06 5.773843 13.294766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001524 0.000002703 -0.000001824 2 6 -0.000004142 -0.000009875 0.000009458 3 6 0.000039597 0.000008375 -0.000002767 4 6 -0.000001552 -0.000001499 0.000004461 5 1 0.000002041 -0.000002524 0.000001039 6 1 0.000001400 0.000002454 -0.000001588 7 1 0.000002762 0.000002415 0.000001320 8 1 0.000001489 -0.000002760 -0.000001903 9 6 0.000003071 0.000032638 -0.000011105 10 1 -0.000002075 -0.000000033 0.000001797 11 6 -0.000009522 -0.000041775 -0.000024960 12 1 -0.000002883 0.000000081 0.000002849 13 1 -0.000007724 0.000004767 0.000005125 14 1 -0.000002928 -0.000001118 0.000003740 15 6 0.000008148 -0.000026016 -0.000002938 16 1 -0.000002314 0.000000964 -0.000002156 17 6 -0.000022890 0.000027723 0.000021719 18 1 -0.000006699 -0.000000523 -0.000005967 19 6 -0.000000442 0.000002683 0.000003167 20 1 -0.000000221 0.000000046 -0.000000405 21 1 0.000000250 -0.000000129 0.000000088 22 8 -0.000003196 -0.000000149 -0.000003722 23 8 0.000009353 0.000001553 0.000004572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041775 RMS 0.000011107 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028488 RMS 0.000004098 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08742 0.00102 0.00259 0.00422 0.00433 Eigenvalues --- 0.00722 0.00911 0.01041 0.01271 0.01339 Eigenvalues --- 0.01622 0.01931 0.01948 0.02054 0.02651 Eigenvalues --- 0.02733 0.02743 0.02947 0.03193 0.03441 Eigenvalues --- 0.03940 0.04990 0.05155 0.05323 0.05686 Eigenvalues --- 0.06135 0.06298 0.06624 0.06838 0.07190 Eigenvalues --- 0.07394 0.08548 0.08944 0.09011 0.10220 Eigenvalues --- 0.10251 0.10409 0.11442 0.13837 0.19708 Eigenvalues --- 0.22014 0.23073 0.23770 0.23948 0.24312 Eigenvalues --- 0.25062 0.25115 0.25162 0.25633 0.26576 Eigenvalues --- 0.26888 0.27569 0.28409 0.30884 0.31734 Eigenvalues --- 0.32676 0.33748 0.34377 0.37134 0.42058 Eigenvalues --- 0.48737 0.49876 0.58137 Eigenvectors required to have negative eigenvalues: R12 R7 D76 D70 D74 1 0.52672 0.47177 0.19266 0.19052 -0.17130 D83 D72 R21 R13 A41 1 -0.17100 -0.16522 -0.16084 0.16063 0.15412 Angle between quadratic step and forces= 75.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051040 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84876 0.00000 0.00000 -0.00013 -0.00013 2.84863 R2 2.91202 0.00000 0.00000 -0.00001 -0.00001 2.91200 R3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R4 2.09490 0.00000 0.00000 0.00004 0.00004 2.09494 R5 2.62816 0.00001 0.00000 -0.00019 -0.00019 2.62797 R6 2.05907 0.00000 0.00000 -0.00007 -0.00007 2.05901 R7 4.04896 0.00000 0.00000 0.00352 0.00352 4.05248 R8 4.46159 0.00000 0.00000 0.00097 0.00097 4.46256 R9 2.84851 0.00000 0.00000 0.00013 0.00013 2.84863 R10 2.62776 0.00003 0.00000 0.00021 0.00021 2.62797 R11 2.05893 0.00000 0.00000 0.00008 0.00008 2.05901 R12 4.05583 -0.00002 0.00000 -0.00333 -0.00333 4.05249 R13 4.46365 -0.00001 0.00000 -0.00109 -0.00109 4.46256 R14 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R15 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09494 R16 2.05097 0.00000 0.00000 0.00004 0.00004 2.05101 R17 2.65762 -0.00002 0.00000 -0.00005 -0.00005 2.65757 R18 2.05105 0.00000 0.00000 -0.00004 -0.00004 2.05101 R19 4.55761 0.00000 0.00000 0.00162 0.00162 4.55923 R20 2.02861 0.00000 0.00000 -0.00013 -0.00013 2.02848 R21 2.64721 0.00002 0.00000 0.00003 0.00003 2.64724 R22 2.66932 0.00000 0.00000 -0.00030 -0.00030 2.66901 R23 2.02835 0.00001 0.00000 0.00013 0.00013 2.02848 R24 2.66873 0.00001 0.00000 0.00029 0.00029 2.66901 R25 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R26 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R27 2.74447 0.00001 0.00000 0.00011 0.00011 2.74458 R28 2.74468 0.00000 0.00000 -0.00010 -0.00010 2.74458 A1 1.96882 0.00000 0.00000 0.00004 0.00004 1.96886 A2 1.88368 0.00000 0.00000 0.00007 0.00007 1.88375 A3 1.91826 0.00000 0.00000 -0.00007 -0.00007 1.91820 A4 1.91224 0.00000 0.00000 0.00004 0.00004 1.91228 A5 1.93021 0.00000 0.00000 -0.00006 -0.00006 1.93016 A6 1.84598 0.00000 0.00000 -0.00004 -0.00004 1.84595 A7 2.09730 0.00000 0.00000 0.00035 0.00035 2.09765 A8 2.00360 0.00000 0.00000 0.00009 0.00009 2.00368 A9 1.69795 0.00000 0.00000 -0.00084 -0.00084 1.69711 A10 2.14669 0.00000 0.00000 -0.00099 -0.00099 2.14570 A11 2.10626 0.00000 0.00000 0.00011 0.00011 2.10636 A12 1.66976 0.00000 0.00000 -0.00074 -0.00074 1.66902 A13 1.54394 0.00000 0.00000 -0.00064 -0.00064 1.54331 A14 1.71061 0.00000 0.00000 0.00028 0.00028 1.71090 A15 2.09789 0.00000 0.00000 -0.00024 -0.00024 2.09765 A16 2.00382 0.00000 0.00000 -0.00014 -0.00014 2.00368 A17 1.69644 0.00000 0.00000 0.00067 0.00067 1.69711 A18 2.14485 0.00000 0.00000 0.00085 0.00085 2.14570 A19 2.10651 0.00000 0.00000 -0.00015 -0.00015 2.10636 A20 1.66846 0.00000 0.00000 0.00055 0.00055 1.66902 A21 1.54291 0.00000 0.00000 0.00040 0.00040 1.54331 A22 1.71085 0.00000 0.00000 0.00005 0.00005 1.71090 A23 1.38656 0.00000 0.00000 -0.00004 -0.00004 1.38652 A24 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A25 1.91223 0.00000 0.00000 0.00005 0.00005 1.91228 A26 1.93019 0.00000 0.00000 -0.00004 -0.00004 1.93016 A27 1.88378 0.00000 0.00000 -0.00002 -0.00002 1.88375 A28 1.91819 0.00000 0.00000 0.00000 0.00000 1.91820 A29 1.84594 0.00000 0.00000 0.00000 0.00000 1.84595 A30 2.11458 0.00000 0.00000 -0.00004 -0.00004 2.11454 A31 2.05835 0.00000 0.00000 0.00014 0.00014 2.05849 A32 2.09705 0.00000 0.00000 -0.00006 -0.00006 2.09698 A33 2.05858 0.00000 0.00000 -0.00009 -0.00009 2.05849 A34 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A35 2.09690 0.00000 0.00000 0.00009 0.00009 2.09698 A36 1.88138 0.00000 0.00000 -0.00049 -0.00049 1.88089 A37 1.79134 0.00000 0.00000 -0.00009 -0.00009 1.79125 A38 2.30067 0.00000 0.00000 0.00050 0.00050 2.30117 A39 1.94064 0.00000 0.00000 0.00032 0.00032 1.94096 A40 1.90579 0.00000 0.00000 0.00019 0.00019 1.90598 A41 1.46626 0.00000 0.00000 0.00115 0.00115 1.46741 A42 1.88040 0.00000 0.00000 0.00049 0.00049 1.88089 A43 1.79107 0.00000 0.00000 0.00018 0.00018 1.79125 A44 2.30174 -0.00001 0.00000 -0.00056 -0.00056 2.30118 A45 1.90618 0.00000 0.00000 -0.00020 -0.00020 1.90598 A46 1.94116 0.00001 0.00000 -0.00020 -0.00021 1.94096 A47 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A48 1.88859 0.00000 0.00000 -0.00004 -0.00004 1.88855 A49 1.88852 0.00000 0.00000 0.00003 0.00003 1.88855 A50 1.89794 0.00000 0.00000 -0.00006 -0.00006 1.89787 A51 1.89780 0.00000 0.00000 0.00007 0.00007 1.89787 A52 1.86179 0.00000 0.00000 0.00001 0.00001 1.86179 A53 1.87454 0.00000 0.00000 -0.00002 -0.00002 1.87452 A54 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 D1 -0.58814 0.00000 0.00000 0.00131 0.00131 -0.58683 D2 2.95962 0.00000 0.00000 -0.00009 -0.00009 2.95953 D3 1.17333 0.00000 0.00000 -0.00001 -0.00001 1.17332 D4 1.32997 0.00000 0.00000 -0.00015 -0.00015 1.32982 D5 1.52693 0.00000 0.00000 0.00144 0.00144 1.52837 D6 -1.20849 0.00000 0.00000 0.00004 0.00004 -1.20845 D7 -2.99479 0.00000 0.00000 0.00013 0.00013 -2.99466 D8 -2.83814 0.00000 0.00000 -0.00002 -0.00002 -2.83816 D9 -2.75101 0.00000 0.00000 0.00140 0.00140 -2.74961 D10 0.79675 0.00000 0.00000 0.00001 0.00001 0.79676 D11 -0.98954 0.00000 0.00000 0.00009 0.00009 -0.98946 D12 -0.83290 0.00000 0.00000 -0.00006 -0.00006 -0.83296 D13 0.00129 0.00000 0.00000 -0.00129 -0.00129 0.00000 D14 2.10019 0.00000 0.00000 -0.00128 -0.00128 2.09892 D15 -2.15490 0.00000 0.00000 -0.00126 -0.00126 -2.15617 D16 -2.09747 0.00000 0.00000 -0.00144 -0.00144 -2.09891 D17 0.00143 0.00000 0.00000 -0.00143 -0.00143 0.00000 D18 2.02952 0.00000 0.00000 -0.00142 -0.00142 2.02811 D19 2.15756 0.00000 0.00000 -0.00139 -0.00139 2.15617 D20 -2.02672 0.00000 0.00000 -0.00138 -0.00138 -2.02810 D21 0.00137 0.00000 0.00000 -0.00137 -0.00137 0.00000 D22 -2.69836 0.00000 0.00000 -0.00064 -0.00064 -2.69900 D23 0.61692 0.00000 0.00000 -0.00090 -0.00090 0.61603 D24 0.01305 0.00000 0.00000 0.00084 0.00084 0.01389 D25 -2.95485 0.00000 0.00000 0.00058 0.00058 -2.95427 D26 1.80745 0.00000 0.00000 0.00073 0.00073 1.80818 D27 -1.16045 0.00000 0.00000 0.00048 0.00048 -1.15998 D28 1.35227 0.00000 0.00000 0.00088 0.00088 1.35315 D29 -1.61564 0.00000 0.00000 0.00063 0.00063 -1.61501 D30 -1.10284 0.00000 0.00000 -0.00006 -0.00006 -1.10290 D31 0.90782 0.00000 0.00000 -0.00007 -0.00007 0.90774 D32 1.01690 0.00000 0.00000 -0.00002 -0.00002 1.01688 D33 3.02756 0.00000 0.00000 -0.00003 -0.00003 3.02752 D34 -3.13480 0.00000 0.00000 -0.00002 -0.00002 -3.13482 D35 -1.12414 0.00000 0.00000 -0.00004 -0.00004 -1.12418 D36 0.58590 0.00000 0.00000 0.00094 0.00094 0.58683 D37 -1.52926 0.00000 0.00000 0.00089 0.00089 -1.52837 D38 2.74872 0.00000 0.00000 0.00089 0.00089 2.74961 D39 -2.95910 0.00000 0.00000 -0.00044 -0.00044 -2.95953 D40 1.20893 0.00000 0.00000 -0.00049 -0.00049 1.20844 D41 -0.79628 0.00000 0.00000 -0.00048 -0.00048 -0.79676 D42 -1.17325 0.00000 0.00000 -0.00008 -0.00008 -1.17332 D43 2.99478 0.00000 0.00000 -0.00012 -0.00012 2.99466 D44 0.98957 0.00000 0.00000 -0.00012 -0.00012 0.98946 D45 -1.32966 0.00000 0.00000 -0.00016 -0.00016 -1.32981 D46 2.83837 0.00000 0.00000 -0.00021 -0.00021 2.83816 D47 0.83316 0.00000 0.00000 -0.00020 -0.00020 0.83296 D48 -0.61551 0.00000 0.00000 -0.00051 -0.00051 -0.61602 D49 2.69954 0.00000 0.00000 -0.00053 -0.00053 2.69900 D50 2.95332 0.00000 0.00000 0.00095 0.00095 2.95427 D51 -0.01481 0.00000 0.00000 0.00092 0.00092 -0.01389 D52 1.15941 0.00000 0.00000 0.00057 0.00057 1.15998 D53 -1.80873 0.00000 0.00000 0.00055 0.00055 -1.80818 D54 1.61429 0.00000 0.00000 0.00072 0.00072 1.61501 D55 -1.35385 0.00000 0.00000 0.00070 0.00070 -1.35315 D56 1.10293 0.00000 0.00000 -0.00004 -0.00004 1.10290 D57 -0.90765 0.00000 0.00000 -0.00009 -0.00009 -0.90774 D58 -1.01685 0.00000 0.00000 -0.00004 -0.00004 -1.01688 D59 -3.02743 0.00000 0.00000 -0.00009 -0.00009 -3.02752 D60 3.13484 0.00000 0.00000 -0.00002 -0.00002 3.13482 D61 1.12426 0.00000 0.00000 -0.00008 -0.00008 1.12418 D62 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D63 2.96942 0.00000 0.00000 0.00056 0.00056 2.96997 D64 -2.97026 0.00000 0.00000 0.00029 0.00029 -2.96997 D65 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D66 -0.73433 0.00000 0.00000 -0.00036 -0.00036 -0.73470 D67 -2.29218 0.00000 0.00000 0.00178 0.00178 -2.29040 D68 1.45882 0.00000 0.00000 -0.00034 -0.00034 1.45848 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.80491 0.00000 0.00000 -0.00162 -0.00162 -1.80654 D71 1.93311 0.00000 0.00000 0.00036 0.00036 1.93347 D72 1.80842 0.00000 0.00000 -0.00188 -0.00188 1.80654 D73 0.00351 0.00000 0.00000 -0.00350 -0.00350 0.00001 D74 -2.54165 0.00000 0.00000 -0.00152 -0.00152 -2.54317 D75 -1.93372 0.00000 0.00000 0.00025 0.00025 -1.93347 D76 2.54455 0.00000 0.00000 -0.00138 -0.00138 2.54318 D77 -0.00061 0.00000 0.00000 0.00061 0.00061 0.00000 D78 -1.95626 0.00000 0.00000 0.00005 0.00005 -1.95621 D79 2.70958 0.00000 0.00000 0.00127 0.00127 2.71085 D80 0.03664 0.00000 0.00000 -0.00047 -0.00047 0.03617 D81 1.95615 0.00000 0.00000 0.00007 0.00007 1.95621 D82 -0.03567 0.00000 0.00000 -0.00050 -0.00050 -0.03617 D83 -2.71203 0.00000 0.00000 0.00118 0.00118 -2.71085 D84 -2.08580 0.00000 0.00000 0.00014 0.00014 -2.08566 D85 1.98659 0.00000 0.00000 0.00021 0.00021 1.98680 D86 -0.05738 0.00000 0.00000 0.00016 0.00016 -0.05722 D87 2.08549 0.00000 0.00000 0.00017 0.00017 2.08566 D88 -1.98704 0.00000 0.00000 0.00024 0.00024 -1.98680 D89 0.05701 0.00000 0.00000 0.00021 0.00021 0.05722 Item Value Threshold Converged? 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WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 10:15:22 2017.