Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4716. 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-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Exo_TS631Gd_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.69694 -1.16517 -0.19982 C 0.6281 0.70122 -0.99555 H 0.36893 1.41781 -1.75163 C 0.62813 -0.69964 -0.997 H 0.36735 -1.41516 -1.75341 O 1.69745 1.16487 -0.19766 C 2.36118 -0.00076 0.35911 H 2.21821 -0.00177 1.44732 H 3.40314 -0.00069 0.01219 C -2.0238 -0.70212 -0.70288 H -2.61875 -1.24645 -1.42934 C -1.09495 -1.3548 0.1003 H -0.93572 -2.42856 0.00643 C -2.02297 0.7042 -0.70209 H -2.61735 1.25013 -1.42778 C -1.09291 1.35473 0.10165 H -0.93305 2.42859 0.00959 C -0.70328 -0.77154 1.43394 H 0.28817 -1.16186 1.74002 H -1.42167 -1.14368 2.19408 C -0.70292 0.76943 1.435 H 0.28831 1.15885 1.74284 H -1.42213 1.14083 2.19472 Add virtual bond connecting atoms C12 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H19 and H8 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H8 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4123 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4524 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0735 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.4009 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4125 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1431 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0734 calculate D2E/DX2 analytically ! ! R8 R(4,12) 2.1453 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4523 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0982 calculate D2E/DX2 analytically ! ! R12 R(8,19) 2.2708 calculate D2E/DX2 analytically ! ! R13 R(8,22) 2.2713 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0854 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3906 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.4063 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0895 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.5074 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0853 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3908 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0896 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.5075 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.541 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 107.4015 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 131.8224 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 111.194 calculate D2E/DX2 analytically ! ! A4 A(3,2,16) 87.8884 calculate D2E/DX2 analytically ! ! A5 A(4,2,6) 109.1973 calculate D2E/DX2 analytically ! ! A6 A(4,2,16) 107.7872 calculate D2E/DX2 analytically ! ! A7 A(6,2,16) 102.6309 calculate D2E/DX2 analytically ! ! A8 A(1,4,2) 109.2117 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 111.2175 calculate D2E/DX2 analytically ! ! A10 A(1,4,12) 102.6191 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 131.8613 calculate D2E/DX2 analytically ! ! A12 A(2,4,12) 107.7489 calculate D2E/DX2 analytically ! ! A13 A(5,4,12) 87.807 calculate D2E/DX2 analytically ! ! A14 A(2,6,7) 107.4032 calculate D2E/DX2 analytically ! ! A15 A(1,7,6) 106.6732 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 108.7378 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 108.2044 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 108.7419 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 108.2075 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 115.8998 calculate D2E/DX2 analytically ! ! A21 A(7,8,19) 103.8266 calculate D2E/DX2 analytically ! ! A22 A(7,8,22) 103.84 calculate D2E/DX2 analytically ! ! A23 A(19,8,22) 61.4519 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 121.1529 calculate D2E/DX2 analytically ! ! A25 A(11,10,14) 120.1474 calculate D2E/DX2 analytically ! ! A26 A(12,10,14) 117.945 calculate D2E/DX2 analytically ! ! A27 A(4,12,10) 95.608 calculate D2E/DX2 analytically ! ! A28 A(4,12,13) 98.0197 calculate D2E/DX2 analytically ! ! A29 A(4,12,18) 97.2193 calculate D2E/DX2 analytically ! ! A30 A(10,12,13) 120.6902 calculate D2E/DX2 analytically ! ! A31 A(10,12,18) 120.1951 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 114.8079 calculate D2E/DX2 analytically ! ! A33 A(10,14,15) 120.1528 calculate D2E/DX2 analytically ! ! A34 A(10,14,16) 117.9351 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 121.1557 calculate D2E/DX2 analytically ! ! A36 A(2,16,14) 95.6543 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 98.0163 calculate D2E/DX2 analytically ! ! A38 A(2,16,21) 97.2779 calculate D2E/DX2 analytically ! ! A39 A(14,16,17) 120.6827 calculate D2E/DX2 analytically ! ! A40 A(14,16,21) 120.1693 calculate D2E/DX2 analytically ! ! A41 A(17,16,21) 114.7993 calculate D2E/DX2 analytically ! ! A42 A(12,18,19) 109.9023 calculate D2E/DX2 analytically ! ! A43 A(12,18,20) 107.9355 calculate D2E/DX2 analytically ! ! A44 A(12,18,21) 112.8054 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.7636 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 110.5902 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 109.5667 calculate D2E/DX2 analytically ! ! A48 A(8,19,18) 123.0018 calculate D2E/DX2 analytically ! ! A49 A(16,21,18) 112.8052 calculate D2E/DX2 analytically ! ! A50 A(16,21,22) 109.9099 calculate D2E/DX2 analytically ! ! A51 A(16,21,23) 107.9264 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 110.5904 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.5652 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.7665 calculate D2E/DX2 analytically ! ! A55 A(8,22,21) 122.9632 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,2) 2.0537 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) 155.3518 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,12) -112.0776 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,6) -3.2712 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,8) 113.8436 calculate D2E/DX2 analytically ! ! D6 D(4,1,7,9) -119.4935 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,1) 145.6371 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) -0.1378 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,12) -103.603 calculate D2E/DX2 analytically ! ! D10 D(6,2,4,1) 0.023 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,5) -145.7519 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,12) 110.7829 calculate D2E/DX2 analytically ! ! D13 D(16,2,4,1) -110.7626 calculate D2E/DX2 analytically ! ! D14 D(16,2,4,5) 103.4625 calculate D2E/DX2 analytically ! ! D15 D(16,2,4,12) -0.0028 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,7) -155.2566 calculate D2E/DX2 analytically ! ! D17 D(4,2,6,7) -2.0903 calculate D2E/DX2 analytically ! ! D18 D(16,2,6,7) 112.0842 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,14) 75.2835 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) -46.8424 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,21) -163.2661 calculate D2E/DX2 analytically ! ! D22 D(4,2,16,14) -58.2633 calculate D2E/DX2 analytically ! ! D23 D(4,2,16,17) 179.6108 calculate D2E/DX2 analytically ! ! D24 D(4,2,16,21) 63.1871 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,14) -173.4638 calculate D2E/DX2 analytically ! ! D26 D(6,2,16,17) 64.4103 calculate D2E/DX2 analytically ! ! D27 D(6,2,16,21) -52.0134 calculate D2E/DX2 analytically ! ! D28 D(1,4,12,10) 173.4616 calculate D2E/DX2 analytically ! ! D29 D(1,4,12,13) -64.4146 calculate D2E/DX2 analytically ! ! D30 D(1,4,12,18) 52.0057 calculate D2E/DX2 analytically ! ! D31 D(2,4,12,10) 58.2655 calculate D2E/DX2 analytically ! ! D32 D(2,4,12,13) -179.6107 calculate D2E/DX2 analytically ! ! D33 D(2,4,12,18) -63.1903 calculate D2E/DX2 analytically ! ! D34 D(5,4,12,10) -75.2805 calculate D2E/DX2 analytically ! ! D35 D(5,4,12,13) 46.8433 calculate D2E/DX2 analytically ! ! D36 D(5,4,12,18) 163.2636 calculate D2E/DX2 analytically ! ! D37 D(2,6,7,1) 3.2849 calculate D2E/DX2 analytically ! ! D38 D(2,6,7,8) -113.8272 calculate D2E/DX2 analytically ! ! D39 D(2,6,7,9) 119.5052 calculate D2E/DX2 analytically ! ! D40 D(1,7,8,19) -26.1474 calculate D2E/DX2 analytically ! ! D41 D(1,7,8,22) -89.6448 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,19) 89.6397 calculate D2E/DX2 analytically ! ! D43 D(6,7,8,22) 26.1423 calculate D2E/DX2 analytically ! ! D44 D(9,7,8,19) -148.2502 calculate D2E/DX2 analytically ! ! D45 D(9,7,8,22) 148.2524 calculate D2E/DX2 analytically ! ! D46 D(7,8,19,18) -69.3092 calculate D2E/DX2 analytically ! ! D47 D(22,8,19,18) 29.1179 calculate D2E/DX2 analytically ! ! D48 D(7,8,22,21) 69.2459 calculate D2E/DX2 analytically ! ! D49 D(19,8,22,21) -29.1589 calculate D2E/DX2 analytically ! ! D50 D(11,10,12,4) 103.6179 calculate D2E/DX2 analytically ! ! D51 D(11,10,12,13) 0.8326 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,18) -154.6561 calculate D2E/DX2 analytically ! ! D53 D(14,10,12,4) -66.4428 calculate D2E/DX2 analytically ! ! D54 D(14,10,12,13) -169.228 calculate D2E/DX2 analytically ! ! D55 D(14,10,12,18) 35.2832 calculate D2E/DX2 analytically ! ! D56 D(11,10,14,15) 0.0096 calculate D2E/DX2 analytically ! ! D57 D(11,10,14,16) -170.1448 calculate D2E/DX2 analytically ! ! D58 D(12,10,14,15) 170.1741 calculate D2E/DX2 analytically ! ! D59 D(12,10,14,16) 0.0198 calculate D2E/DX2 analytically ! ! D60 D(4,12,18,19) -56.6845 calculate D2E/DX2 analytically ! ! D61 D(4,12,18,20) -171.5738 calculate D2E/DX2 analytically ! ! D62 D(4,12,18,21) 67.2308 calculate D2E/DX2 analytically ! ! D63 D(10,12,18,19) -157.5017 calculate D2E/DX2 analytically ! ! D64 D(10,12,18,20) 87.609 calculate D2E/DX2 analytically ! ! D65 D(10,12,18,21) -33.5864 calculate D2E/DX2 analytically ! ! D66 D(13,12,18,19) 45.6417 calculate D2E/DX2 analytically ! ! D67 D(13,12,18,20) -69.2476 calculate D2E/DX2 analytically ! ! D68 D(13,12,18,21) 169.557 calculate D2E/DX2 analytically ! ! D69 D(10,14,16,2) 66.4762 calculate D2E/DX2 analytically ! ! D70 D(10,14,16,17) 169.2847 calculate D2E/DX2 analytically ! ! D71 D(10,14,16,21) -35.3417 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,2) -103.5745 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) -0.7659 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,21) 154.6077 calculate D2E/DX2 analytically ! ! D75 D(2,16,21,18) -67.2097 calculate D2E/DX2 analytically ! ! D76 D(2,16,21,22) 56.7114 calculate D2E/DX2 analytically ! ! D77 D(2,16,21,23) 171.6032 calculate D2E/DX2 analytically ! ! D78 D(14,16,21,18) 33.6922 calculate D2E/DX2 analytically ! ! D79 D(14,16,21,22) 157.6132 calculate D2E/DX2 analytically ! ! D80 D(14,16,21,23) -87.495 calculate D2E/DX2 analytically ! ! D81 D(17,16,21,18) -169.5594 calculate D2E/DX2 analytically ! ! D82 D(17,16,21,22) -45.6383 calculate D2E/DX2 analytically ! ! D83 D(17,16,21,23) 69.2535 calculate D2E/DX2 analytically ! ! D84 D(12,18,19,8) 98.6848 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,8) -145.0515 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,8) -26.5105 calculate D2E/DX2 analytically ! ! D87 D(12,18,21,16) -0.0618 calculate D2E/DX2 analytically ! ! D88 D(12,18,21,22) -123.6069 calculate D2E/DX2 analytically ! ! D89 D(12,18,21,23) 120.1894 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,16) 123.4734 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) -0.0717 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -116.2755 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,16) -120.3257 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 116.1292 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -0.0745 calculate D2E/DX2 analytically ! ! D96 D(16,21,22,8) -98.5916 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,8) 26.6089 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,8) 145.1499 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.696935 -1.165172 -0.199824 2 6 0 0.628100 0.701224 -0.995547 3 1 0 0.368927 1.417814 -1.751627 4 6 0 0.628129 -0.699642 -0.996997 5 1 0 0.367347 -1.415161 -1.753411 6 8 0 1.697448 1.164874 -0.197661 7 6 0 2.361181 -0.000759 0.359107 8 1 0 2.218207 -0.001771 1.447322 9 1 0 3.403137 -0.000688 0.012193 10 6 0 -2.023800 -0.702115 -0.702882 11 1 0 -2.618746 -1.246451 -1.429342 12 6 0 -1.094954 -1.354799 0.100301 13 1 0 -0.935720 -2.428555 0.006431 14 6 0 -2.022970 0.704199 -0.702090 15 1 0 -2.617346 1.250130 -1.427778 16 6 0 -1.092910 1.354727 0.101651 17 1 0 -0.933050 2.428593 0.009585 18 6 0 -0.703276 -0.771539 1.433940 19 1 0 0.288174 -1.161856 1.740015 20 1 0 -1.421669 -1.143679 2.194075 21 6 0 -0.702917 0.769425 1.434996 22 1 0 0.288310 1.158854 1.742840 23 1 0 -1.422134 1.140832 2.194715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.293255 0.000000 3 H 3.292949 1.073466 0.000000 4 C 1.412285 1.400867 2.262802 0.000000 5 H 2.060080 2.263059 2.832976 1.073376 0.000000 6 O 2.330047 1.412480 2.060038 2.293208 3.293343 7 C 1.452406 2.308991 3.230576 2.308880 3.230888 8 H 2.082863 2.998375 3.958324 2.998344 3.958288 9 H 2.076560 3.034642 3.785451 3.034414 3.786042 10 C 3.783036 3.014562 3.364388 2.668190 2.707329 11 H 4.488143 3.810987 4.016014 3.320861 3.008361 12 C 2.814370 2.897763 3.641424 2.145299 2.361825 13 H 2.927379 3.639369 4.425768 2.538037 2.412881 14 C 4.193389 2.667264 2.707757 3.014310 3.363120 15 H 5.094563 3.319795 3.008458 3.810550 4.014748 16 C 3.771474 2.143078 2.361268 2.896452 3.639490 17 H 4.458231 2.535998 2.412195 3.638178 4.424210 18 C 2.930042 3.137515 4.011324 2.772591 3.423403 19 H 2.397414 3.327148 4.341979 2.796506 3.503492 20 H 3.931527 4.216504 5.033492 3.818610 4.342456 21 C 3.489211 2.771966 3.424007 3.137584 4.010464 22 H 3.340549 2.797078 3.504976 3.328091 4.342300 23 H 4.558515 3.817655 4.342607 4.216390 5.032200 6 7 8 9 10 6 O 0.000000 7 C 1.452320 0.000000 8 H 2.082839 1.097568 0.000000 9 H 2.076523 1.098190 1.861090 0.000000 10 C 4.193874 4.565937 4.807128 5.518603 0.000000 11 H 5.095199 5.435989 5.763726 6.316092 1.085360 12 C 3.772936 3.720924 3.823897 4.698319 1.390631 13 H 4.459592 4.109517 4.232340 4.971946 2.160472 14 C 3.782616 4.565510 4.806865 5.518125 1.406314 15 H 4.487528 5.435385 5.763335 6.315400 2.165417 16 C 2.812780 3.719458 3.822880 4.696764 2.396754 17 H 2.925655 4.108026 4.231333 4.970305 3.390970 18 C 3.489311 3.337703 3.021222 4.413412 2.512889 19 H 3.339807 2.748165 2.270791 3.746555 3.394751 20 H 4.558367 4.356986 3.887196 5.417176 2.991638 21 C 2.929795 3.337577 3.021235 4.413289 2.912161 22 H 2.398176 2.748857 2.271318 3.747242 3.845857 23 H 3.931391 4.357311 3.887958 5.417537 3.486334 11 12 13 14 15 11 H 0.000000 12 C 2.161825 0.000000 13 H 2.508264 1.089550 0.000000 14 C 2.165382 2.396772 3.390909 0.000000 15 H 2.496582 3.382064 4.291567 1.085332 0.000000 16 C 3.382047 2.709527 3.787743 1.390754 2.161943 17 H 4.291623 3.787941 4.857150 2.160542 2.508314 18 C 3.477492 1.507381 2.199435 2.912391 3.992523 19 H 4.301414 2.153818 2.471388 3.845442 4.928959 20 H 3.817421 2.129602 2.583184 3.487691 4.503086 21 C 3.992316 2.539179 3.510281 2.512754 3.477296 22 H 4.929422 3.306026 4.169277 3.395057 4.301626 23 H 4.501643 3.274415 4.214939 2.990507 3.816141 16 17 18 19 20 16 C 0.000000 17 H 1.089596 0.000000 18 C 2.539255 3.510332 0.000000 19 H 3.305271 4.168585 1.108604 0.000000 20 H 3.275416 4.215670 1.110127 1.769199 0.000000 21 C 1.507475 2.199454 1.540964 2.192064 2.180085 22 H 2.153981 2.471463 2.192049 2.320712 2.903326 23 H 2.129567 2.583084 2.180068 2.904183 2.284511 21 22 23 21 C 0.000000 22 H 1.108582 0.000000 23 H 1.110130 1.769219 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 8 0 1.696935 -1.165172 -0.199824 2 6 0 0.628100 0.701224 -0.995547 3 1 0 0.368927 1.417814 -1.751627 4 6 0 0.628129 -0.699642 -0.996997 5 1 0 0.367347 -1.415161 -1.753411 6 8 0 1.697448 1.164874 -0.197661 7 6 0 2.361181 -0.000759 0.359107 8 1 0 2.218207 -0.001771 1.447322 9 1 0 3.403137 -0.000688 0.012193 10 6 0 -2.023800 -0.702115 -0.702882 11 1 0 -2.618746 -1.246451 -1.429342 12 6 0 -1.094954 -1.354799 0.100301 13 1 0 -0.935720 -2.428555 0.006431 14 6 0 -2.022970 0.704199 -0.702090 15 1 0 -2.617346 1.250130 -1.427778 16 6 0 -1.092910 1.354727 0.101651 17 1 0 -0.933050 2.428593 0.009585 18 6 0 -0.703276 -0.771539 1.433940 19 1 0 0.288174 -1.161856 1.740015 20 1 0 -1.421669 -1.143679 2.194075 21 6 0 -0.702917 0.769425 1.434996 22 1 0 0.288310 1.158854 1.742840 23 1 0 -1.422134 1.140832 2.194715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000451 1.0979208 1.0233024 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 S 6 bf 1 - 1 3.206742268806 -2.201856316814 -0.377612911323 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 3.206742268806 -2.201856316814 -0.377612911323 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 3.206742268806 -2.201856316814 -0.377612911323 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 3.206742268806 -2.201856316814 -0.377612911323 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.186937109148 1.325121134228 -1.881311458961 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.186937109148 1.325121134228 -1.881311458961 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.186937109148 1.325121134228 -1.881311458961 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.186937109148 1.325121134228 -1.881311458961 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.697171222383 2.679280021506 -3.310095593513 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.697171222383 2.679280021506 -3.310095593513 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 1.186991707362 -1.322131954647 -1.884051561854 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 1.186991707362 -1.322131954647 -1.884051561854 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 1.186991707362 -1.322131954647 -1.884051561854 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 1.186991707362 -1.322131954647 -1.884051561854 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.694185042859 -2.674266869576 -3.313466864934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.694185042859 -2.674266869576 -3.313466864934 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.207712037364 2.201292500137 -0.373525433698 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 3.207712037364 2.201292500137 -0.373525433698 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 3.207712037364 2.201292500137 -0.373525433698 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.207712037364 2.201292500137 -0.373525433698 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.461985463108 -0.001434737899 0.678613605857 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 4.461985463108 -0.001434737899 0.678613605857 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 4.461985463108 -0.001434737899 0.678613605857 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.461985463108 -0.001434737899 0.678613605857 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.191803758838 -0.003347119940 2.735041929555 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.191803758838 -0.003347119940 2.735041929555 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 6.430996945635 -0.001300718961 0.023041154193 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 6.430996945635 -0.001300718961 0.023041154193 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.824427826855 -1.326804861484 -1.328254760280 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.824427826855 -1.326804861484 -1.328254760280 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.824427826855 -1.326804861484 -1.328254760280 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.824427826855 -1.326804861484 -1.328254760280 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.948712909919 -2.355450739182 -2.701065206776 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.948712909919 -2.355450739182 -2.701065206776 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -2.069163362203 -2.560199007959 0.189541144309 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -2.069163362203 -2.560199007959 0.189541144309 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -2.069163362203 -2.560199007959 0.189541144309 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -2.069163362203 -2.560199007959 0.189541144309 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -1.768254867404 -4.589303804673 0.012152552215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -1.768254867404 -4.589303804673 0.012152552215 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -3.822859149528 1.330743455238 -1.326758097183 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -3.822859149528 1.330743455238 -1.326758097183 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -3.822859149528 1.330743455238 -1.326758097183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -3.822859149528 1.330743455238 -1.326758097183 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -4.946066930048 2.362403619180 -2.698109675104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -4.946066930048 2.362403619180 -2.698109675104 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -2.065300367717 2.560063081676 0.192092274589 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 -2.065300367717 2.560063081676 0.192092274589 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 -2.065300367717 2.560063081676 0.192092274589 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -2.065300367717 2.560063081676 0.192092274589 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.763208591852 4.589375701832 0.018112748438 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.763208591852 4.589375701832 0.018112748438 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -1.328999125055 -1.457997400687 2.709753614445 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -1.328999125055 -1.457997400687 2.709753614445 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -1.328999125055 -1.457997400687 2.709753614445 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -1.328999125055 -1.457997400687 2.709753614445 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.544569792599 -2.195589779965 3.288151540568 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.544569792599 -2.195589779965 3.288151540568 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -2.686565204988 -2.161239979243 4.146200588466 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -2.686565204988 -2.161239979243 4.146200588466 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -1.328320489143 1.454002539897 2.711749165241 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -1.328320489143 1.454002539897 2.711749165241 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -1.328320489143 1.454002539897 2.711749165241 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -1.328320489143 1.454002539897 2.711749165241 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.544827133046 2.189916553865 3.293490016893 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.544827133046 2.189916553865 3.293490016893 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.687443595214 2.155860158389 4.147410013191 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.687443595214 2.155860158389 4.147410013191 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.5082647871 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481873499 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.54D-01 2.17D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.97D-02 4.26D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.41D-07 1.39D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.33D-10 4.48D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.91D-13 1.09D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.27D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17046 -19.17039 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18822 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59942 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35580 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27942 -0.20261 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00076 0.01775 0.08053 0.10705 0.11393 Alpha virt. eigenvalues -- 0.12098 0.12598 0.13279 0.14453 0.14639 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17585 0.19159 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22878 0.23537 0.24293 0.25298 Alpha virt. eigenvalues -- 0.30960 0.31383 0.32790 0.35848 0.43746 Alpha virt. eigenvalues -- 0.47155 0.47587 0.49326 0.51332 0.52266 Alpha virt. eigenvalues -- 0.54237 0.54443 0.55283 0.56183 0.57466 Alpha virt. eigenvalues -- 0.60551 0.61900 0.63675 0.64621 0.67783 Alpha virt. eigenvalues -- 0.68826 0.70861 0.72265 0.74506 0.77139 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80767 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85085 0.85167 0.85699 0.88175 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89392 0.89602 0.91402 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00793 1.01478 1.02674 Alpha virt. eigenvalues -- 1.03802 1.09773 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18875 1.22333 1.23680 1.28181 1.29242 Alpha virt. eigenvalues -- 1.37841 1.37964 1.42828 1.44456 1.45106 Alpha virt. eigenvalues -- 1.48258 1.50286 1.51879 1.53109 1.62215 Alpha virt. eigenvalues -- 1.64719 1.66555 1.71390 1.73667 1.77195 Alpha virt. eigenvalues -- 1.77558 1.79565 1.85590 1.86274 1.89938 Alpha virt. eigenvalues -- 1.91566 1.93145 1.96924 1.98785 1.99401 Alpha virt. eigenvalues -- 2.00539 2.02754 2.03244 2.05754 2.10419 Alpha virt. eigenvalues -- 2.12864 2.15883 2.16383 2.21809 2.24011 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30436 2.31432 2.32077 Alpha virt. eigenvalues -- 2.38544 2.40979 2.41151 2.44513 2.45770 Alpha virt. eigenvalues -- 2.48419 2.52545 2.54769 2.59563 2.62917 Alpha virt. eigenvalues -- 2.67332 2.69130 2.69856 2.70417 2.73703 Alpha virt. eigenvalues -- 2.75653 2.83399 2.84920 2.85996 2.94537 Alpha virt. eigenvalues -- 3.11853 3.14231 4.01457 4.14541 4.14964 Alpha virt. eigenvalues -- 4.25175 4.27634 4.37387 4.41241 4.46804 Alpha virt. eigenvalues -- 4.51214 4.67792 4.94112 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17046 -19.17039 -10.29325 -10.24124 -10.24071 1 1 O 1S 0.99237 0.02608 -0.00008 -0.00005 -0.00016 2 2S 0.02570 0.00074 -0.00007 -0.00001 -0.00050 3 2PX -0.00020 0.00000 -0.00008 0.00008 0.00004 4 2PY 0.00086 0.00001 0.00000 0.00003 -0.00003 5 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 6 3S 0.01306 0.00017 0.00166 0.00061 0.00467 7 3PX -0.00040 0.00009 0.00058 -0.00048 -0.00093 8 3PY 0.00036 0.00010 -0.00011 -0.00053 0.00055 9 3PZ -0.00014 0.00001 0.00044 -0.00018 -0.00018 10 4XX -0.00821 -0.00019 -0.00017 -0.00019 -0.00038 11 4YY -0.00829 -0.00025 -0.00050 -0.00006 -0.00044 12 4ZZ -0.00821 -0.00018 -0.00007 -0.00014 -0.00043 13 4XY -0.00002 0.00001 -0.00018 0.00006 0.00013 14 4XZ -0.00004 -0.00002 -0.00018 -0.00028 -0.00035 15 4YZ -0.00001 0.00000 -0.00017 0.00007 0.00012 16 2 C 1S 0.00000 0.00001 -0.00014 0.71474 -0.68958 17 2S 0.00007 0.00026 -0.00042 0.03535 -0.03529 18 2PX -0.00005 0.00025 0.00001 0.00033 -0.00026 19 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 20 2PZ -0.00002 0.00019 0.00001 0.00060 -0.00071 21 3S 0.00021 -0.00215 0.00097 -0.00836 0.02188 22 3PX 0.00040 -0.00097 0.00065 0.00010 0.00052 23 3PY 0.00001 -0.00071 -0.00050 -0.00055 -0.00573 24 3PZ 0.00038 -0.00082 0.00075 -0.00121 0.00432 25 4XX -0.00003 0.00014 0.00006 -0.00647 0.00595 26 4YY -0.00010 0.00009 -0.00004 -0.00648 0.00560 27 4ZZ -0.00003 0.00007 -0.00005 -0.00642 0.00584 28 4XY 0.00002 0.00009 -0.00004 0.00008 0.00006 29 4XZ -0.00002 0.00009 0.00016 0.00016 -0.00012 30 4YZ 0.00003 0.00008 0.00000 -0.00012 0.00002 31 3 H 1S 0.00005 0.00012 0.00006 -0.00023 0.00015 32 2S 0.00009 0.00008 0.00033 0.00146 -0.00015 33 4 C 1S 0.00001 0.00000 -0.00014 0.68919 0.71511 34 2S 0.00026 0.00008 -0.00042 0.03404 0.03655 35 2PX 0.00025 -0.00003 0.00001 0.00032 0.00028 36 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 37 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00073 38 3S -0.00216 0.00010 0.00098 -0.00754 -0.02215 39 3PX -0.00099 0.00035 0.00065 0.00012 -0.00052 40 3PY 0.00072 0.00003 0.00051 0.00077 -0.00571 41 3PZ -0.00084 0.00034 0.00076 -0.00104 -0.00437 42 4XX 0.00014 -0.00003 0.00006 -0.00625 -0.00618 43 4YY 0.00010 -0.00009 -0.00004 -0.00628 -0.00583 44 4ZZ 0.00007 -0.00003 -0.00005 -0.00620 -0.00607 45 4XY -0.00009 -0.00002 0.00004 -0.00008 0.00005 46 4XZ 0.00009 -0.00002 0.00016 0.00016 0.00012 47 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00003 48 5 H 1S 0.00012 0.00005 0.00006 -0.00022 -0.00016 49 2S 0.00007 0.00009 0.00033 0.00145 0.00020 50 6 O 1S -0.02606 0.99237 -0.00008 -0.00005 0.00016 51 2S -0.00061 0.02571 -0.00007 -0.00003 0.00050 52 2PX 0.00001 -0.00020 -0.00008 0.00009 -0.00004 53 2PY 0.00003 -0.00086 0.00000 -0.00003 -0.00003 54 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 55 3S -0.00052 0.01305 0.00167 0.00079 -0.00465 56 3PX 0.00011 -0.00039 0.00058 -0.00052 0.00092 57 3PY -0.00008 -0.00037 0.00011 0.00051 0.00057 58 3PZ 0.00002 -0.00014 0.00044 -0.00019 0.00017 59 4XX 0.00024 -0.00821 -0.00017 -0.00021 0.00037 60 4YY 0.00019 -0.00829 -0.00050 -0.00007 0.00044 61 4ZZ 0.00025 -0.00821 -0.00007 -0.00016 0.00042 62 4XY -0.00001 0.00001 0.00018 -0.00007 0.00013 63 4XZ -0.00002 -0.00004 -0.00018 -0.00029 0.00033 64 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 65 7 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 66 2S 0.00018 0.00019 0.04855 -0.00060 -0.00001 67 2PX -0.00012 -0.00012 -0.00076 -0.00005 0.00000 68 2PY -0.00028 0.00027 0.00000 0.00000 0.00013 69 2PZ -0.00012 -0.00012 -0.00052 -0.00005 0.00000 70 3S -0.00191 -0.00202 -0.01409 0.00255 0.00005 71 3PX 0.00034 0.00036 0.00091 -0.00117 -0.00002 72 3PY 0.00076 -0.00072 0.00000 0.00000 0.00010 73 3PZ 0.00032 0.00034 0.00027 -0.00089 -0.00002 74 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 75 4YY 0.00030 0.00032 -0.00878 -0.00001 0.00000 76 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 77 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 78 4XZ 0.00008 0.00008 -0.00003 0.00022 0.00000 79 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 80 8 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 81 2S 0.00015 0.00016 0.00274 0.00000 0.00000 82 9 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 83 2S 0.00008 0.00008 0.00246 0.00002 0.00000 84 10 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 85 2S 0.00013 -0.00003 -0.00008 -0.00017 -0.00011 86 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 87 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 88 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 89 3S -0.00137 0.00042 0.00029 0.00049 -0.00133 90 3PX -0.00055 0.00022 0.00030 0.00005 -0.00070 91 3PY -0.00005 0.00024 0.00026 -0.00011 -0.00045 92 3PZ -0.00033 0.00018 0.00022 -0.00006 -0.00075 93 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 94 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 95 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 96 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 97 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 98 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 99 11 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 100 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 101 12 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 102 2S -0.00015 0.00003 0.00018 -0.00044 -0.00109 103 2PX 0.00005 0.00002 0.00003 -0.00004 0.00002 104 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 105 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 106 3S 0.00133 -0.00047 -0.00117 0.00178 0.00518 107 3PX -0.00024 -0.00010 -0.00025 0.00100 0.00112 108 3PY 0.00061 -0.00023 -0.00082 0.00041 0.00184 109 3PZ -0.00031 -0.00017 -0.00040 -0.00009 -0.00005 110 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00008 111 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00029 112 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 113 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 114 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 115 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 116 13 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 117 2S 0.00012 -0.00004 -0.00027 -0.00006 0.00002 118 14 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 119 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 120 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 121 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 122 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 123 3S 0.00049 -0.00135 0.00029 0.00044 0.00134 124 3PX 0.00025 -0.00054 0.00030 0.00003 0.00070 125 3PY -0.00024 0.00004 -0.00026 0.00013 -0.00044 126 3PZ 0.00020 -0.00032 0.00022 -0.00009 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-0.00013 0.00021 147 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 148 4XZ -0.00001 0.00002 -0.00004 -0.00010 0.00014 149 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 150 17 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 151 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 152 18 C 1S 0.00001 -0.00002 -0.00004 -0.00010 -0.00015 153 2S 0.00002 -0.00008 -0.00010 -0.00015 -0.00035 154 2PX 0.00004 -0.00003 -0.00009 -0.00013 -0.00014 155 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 156 2PZ -0.00006 0.00001 0.00002 0.00020 0.00030 157 3S -0.00023 0.00071 0.00077 -0.00016 0.00023 158 3PX 0.00004 0.00012 0.00010 0.00059 0.00160 159 3PY -0.00035 0.00017 0.00001 0.00018 0.00098 160 3PZ 0.00051 -0.00032 -0.00057 -0.00026 -0.00040 161 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 162 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 163 4ZZ 0.00000 -0.00002 -0.00001 -0.00010 -0.00017 164 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 165 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 166 4YZ 0.00001 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V V V Eigenvalues -- 4.14964 4.25175 4.27634 4.37387 4.41241 1 1 O 1S -0.00930 0.02920 0.09017 -0.12522 0.08687 2 2S -0.04189 0.12706 0.02141 -0.11073 0.10949 3 2PX -0.03581 0.00206 0.03244 0.03996 -0.03096 4 2PY 0.00292 0.00238 0.04557 -0.07628 0.04515 5 2PZ -0.02594 -0.00957 0.02175 0.01995 -0.01541 6 3S 0.18244 -0.59181 -1.08522 1.73255 -1.12385 7 3PX -0.01902 0.06130 0.08092 -0.11354 0.06474 8 3PY 0.08666 -0.21622 -0.04402 0.17576 -0.15007 9 3PZ -0.00581 0.02857 0.09737 0.00900 0.06090 10 4XX 0.02384 0.07586 0.25192 -0.48751 0.29977 11 4YY -0.03299 0.00110 0.47369 -0.47324 0.29066 12 4ZZ 0.00223 0.10114 0.25516 -0.46599 0.30787 13 4XY -0.05146 -0.02685 0.14955 -0.02443 -0.00876 14 4XZ 0.07770 -0.04958 -0.01350 -0.12184 0.00980 15 4YZ -0.03709 -0.03357 0.12845 -0.00694 -0.01205 16 2 C 1S -0.18563 0.00946 0.16109 0.26395 0.07618 17 2S 1.18860 -0.14281 -0.73638 -1.30583 -0.68447 18 2PX -0.03262 -0.01760 0.01347 0.00291 -0.00576 19 2PY -0.07373 0.04605 0.01040 0.02829 -0.05588 20 2PZ 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-0.17129 0.10438 -0.02179 41 3PZ -0.03713 0.24943 -0.09094 -0.30558 0.06072 42 4XX -0.78337 0.05084 0.57001 1.00989 -0.40678 43 4YY -0.69025 0.05316 0.51144 0.89279 -0.43691 44 4ZZ -0.75806 0.08286 0.59951 0.99470 -0.36360 45 4XY 0.02147 -0.00479 -0.02676 -0.04814 0.02537 46 4XZ -0.02073 0.03984 0.01222 0.06434 0.02336 47 4YZ -0.00386 -0.02462 0.00508 0.00494 -0.01845 48 5 H 1S 0.08919 0.03303 -0.08392 -0.06469 0.08302 49 2S -0.21425 0.12916 0.05807 0.20547 -0.08516 50 6 O 1S 0.00496 0.02886 0.09003 -0.12527 -0.08659 51 2S -0.01969 0.12638 0.02121 -0.11057 -0.10929 52 2PX -0.03877 0.00209 0.03244 0.03994 0.03086 53 2PY -0.00883 -0.00221 -0.04561 0.07626 0.04485 54 2PZ -0.02612 -0.00958 0.02166 0.02005 0.01544 55 3S -0.00915 -0.58662 -1.08336 1.73253 1.11970 56 3PX 0.01376 0.06042 0.08068 -0.11314 -0.06478 57 3PY -0.05624 0.21532 0.04347 -0.17572 -0.14933 58 3PZ 0.00977 0.02835 0.09725 0.00868 -0.06154 59 4XX 0.06552 0.07493 0.25139 -0.48781 -0.29841 60 4YY 0.01205 -0.00013 0.47381 -0.47343 -0.28960 61 4ZZ 0.05069 0.10018 0.25433 -0.46610 -0.30677 62 4XY 0.04572 0.02707 -0.14939 0.02457 -0.00882 63 4XZ 0.06923 -0.04929 -0.01370 -0.12183 -0.00928 64 4YZ 0.03413 0.03350 -0.12796 0.00698 -0.01201 65 7 C 1S 0.05875 0.12911 -0.37505 0.21327 -0.00035 66 2S -0.20922 -0.77639 2.06312 -1.32262 0.00224 67 2PX 0.00010 -0.04791 0.09134 -0.03574 0.00009 68 2PY 0.00151 0.00003 -0.00014 0.00005 -0.01331 69 2PZ 0.00058 -0.06316 0.07423 -0.01727 -0.00002 70 3S -0.53364 -0.27128 2.12070 -1.47796 0.00226 71 3PX 0.10343 -0.11506 -0.14692 0.07393 -0.00022 72 3PY 0.00597 -0.00005 0.00003 -0.00017 -0.16131 73 3PZ 0.07200 0.00283 -0.10983 -0.01804 0.00018 74 4XX 0.18376 0.50311 -1.41952 0.88563 -0.00154 75 4YY 0.19060 0.55808 -1.59534 0.95674 -0.00150 76 4ZZ 0.19502 0.52221 -1.42986 0.83489 -0.00141 77 4XY 0.00087 -0.00005 0.00000 -0.00005 -0.00470 78 4XZ -0.03938 0.02730 -0.01471 0.06239 -0.00013 79 4YZ 0.00161 0.00000 -0.00015 0.00012 -0.01033 80 8 H 1S -0.00810 -0.06399 0.06683 -0.01001 0.00000 81 2S 0.12213 0.05108 -0.41669 0.35699 -0.00073 82 9 H 1S -0.00030 -0.04375 0.06498 -0.02098 0.00010 83 2S 0.06432 0.15796 -0.41768 0.25074 -0.00031 84 10 C 1S -0.16523 -0.26670 -0.14283 -0.05021 -0.24979 85 2S 1.16924 1.46507 0.80579 0.30059 1.44721 86 2PX -0.00286 -0.10443 -0.04660 0.00675 -0.06346 87 2PY 0.04784 0.05341 0.04286 -0.00587 -0.17240 88 2PZ 0.02009 -0.06994 -0.01531 0.03082 -0.01504 89 3S 0.18606 1.09147 0.62877 -0.07987 0.73494 90 3PX -0.08744 0.24379 0.09312 -0.06641 -0.15444 91 3PY -0.03365 -0.00083 -0.08775 0.03590 0.25399 92 3PZ -0.09691 0.15991 0.01034 -0.08989 -0.30354 93 4XX -0.66387 -1.04139 -0.53299 -0.15128 -0.94102 94 4YY -0.61914 -0.90907 -0.50148 -0.17756 -1.18080 95 4ZZ -0.65233 -1.04296 -0.57210 -0.19794 -0.94706 96 4XY -0.00565 0.02348 0.01504 -0.02126 0.03227 97 4XZ -0.00922 -0.03374 -0.02609 -0.00587 -0.00375 98 4YZ -0.00981 0.03076 0.00136 -0.04173 -0.01230 99 11 H 1S 0.07461 0.10952 0.05158 0.04741 0.06816 100 2S -0.17238 -0.14059 -0.14142 -0.09004 -0.26263 101 12 C 1S -0.12002 0.06026 0.01035 -0.11756 -0.19367 102 2S 0.71218 -0.30037 -0.16385 0.48055 0.57271 103 2PX -0.04465 -0.09116 -0.04966 0.00730 -0.09508 104 2PY 0.03285 0.05419 0.02795 -0.02060 -0.05268 105 2PZ 0.01899 -0.09997 -0.02283 0.01143 -0.01606 106 3S 0.34050 -0.45076 -0.16716 0.70534 1.48880 107 3PX -0.04595 0.13253 0.16494 0.06344 -0.06805 108 3PY 0.05996 -0.17325 0.04481 0.14080 0.68636 109 3PZ -0.07786 0.15649 0.11580 -0.18379 -0.05634 110 4XX -0.41980 0.29488 0.11874 -0.35336 -0.58999 111 4YY -0.47980 0.24772 0.06039 -0.44332 -0.58250 112 4ZZ -0.35311 0.19114 0.13262 -0.35576 -0.51807 113 4XY -0.01593 -0.08495 0.00078 0.02906 -0.04496 114 4XZ 0.06158 0.04957 0.05091 -0.03153 0.13070 115 4YZ 0.01704 -0.09868 0.00003 -0.00225 -0.02023 116 13 H 1S 0.07176 -0.03248 0.00770 0.04357 0.06637 117 2S -0.09347 -0.00054 0.03283 -0.08645 0.06195 118 14 C 1S -0.16515 -0.26656 -0.14246 -0.04916 0.25028 119 2S 1.15366 1.46455 0.80356 0.29420 -1.44987 120 2PX -0.00148 -0.10451 -0.04665 0.00697 0.06346 121 2PY -0.04860 -0.05326 -0.04309 0.00502 -0.17234 122 2PZ 0.02149 -0.06995 -0.01540 0.03080 0.01490 123 3S 0.26096 1.08910 0.62724 -0.08192 -0.73664 124 3PX -0.05691 0.24311 0.09347 -0.06540 0.15473 125 3PY 0.00998 0.00061 0.08868 -0.03447 0.25333 126 3PZ -0.07300 0.15914 0.01060 -0.08843 0.30372 127 4XX -0.65813 -1.04106 -0.53163 -0.14717 0.94292 128 4YY -0.61148 -0.90846 -0.49975 -0.17273 1.18248 129 4ZZ -0.64897 -1.04249 -0.57075 -0.19390 0.94898 130 4XY 0.00694 -0.02325 -0.01497 0.02130 0.03263 131 4XZ -0.00624 -0.03385 -0.02619 -0.00588 0.00393 132 4YZ 0.01136 -0.03053 -0.00124 0.04168 -0.01209 133 15 H 1S 0.07498 0.10949 0.05145 0.04709 -0.06844 134 2S -0.16192 -0.14069 -0.14121 -0.08896 0.26321 135 16 C 1S -0.12016 0.06036 0.01074 -0.11658 0.19357 136 2S 0.73471 -0.30138 -0.16597 0.47767 -0.57079 137 2PX -0.04341 -0.09111 -0.04955 0.00782 0.09508 138 2PY -0.03291 -0.05393 -0.02792 0.02031 -0.05276 139 2PZ 0.01992 -0.09991 -0.02278 0.01150 0.01594 140 3S 0.27014 -0.44936 -0.16844 0.69759 -1.48834 141 3PX -0.04639 0.13218 0.16547 0.06375 0.06834 142 3PY -0.01734 0.17193 -0.04523 -0.13763 0.68650 143 3PZ -0.08017 0.15656 0.11642 -0.18371 0.05837 144 4XX -0.42828 0.29563 0.12015 -0.35051 0.58875 145 4YY -0.48587 0.24778 0.06185 -0.44019 0.58223 146 4ZZ -0.36077 0.19182 0.13412 -0.35288 0.51694 147 4XY 0.01562 0.08476 -0.00091 -0.02913 -0.04479 148 4XZ 0.05774 0.04987 0.05093 -0.03194 -0.13062 149 4YZ -0.01745 0.09860 -0.00042 0.00193 -0.02001 150 17 H 1S 0.07145 -0.03246 0.00754 0.04327 -0.06644 151 2S -0.10475 -0.00021 0.03329 -0.08632 -0.06205 152 18 C 1S -0.18580 0.21839 -0.07477 -0.13067 -0.14202 153 2S 1.14118 -1.11080 0.45359 0.58378 0.91280 154 2PX -0.00115 -0.02283 -0.01290 -0.04640 -0.02445 155 2PY 0.02819 -0.00530 0.01959 -0.01640 -0.05124 156 2PZ -0.01097 -0.04209 0.03403 0.03900 0.03561 157 3S 0.61005 -0.91374 0.19095 0.55940 0.14058 158 3PX 0.01129 0.03354 0.07286 0.20363 0.26866 159 3PY -0.09358 0.06092 -0.00375 -0.03107 -0.09491 160 3PZ 0.09483 0.04552 0.02485 -0.07841 0.23330 161 4XX -0.73174 0.83389 -0.28948 -0.47533 -0.56142 162 4YY -0.63909 0.71419 -0.26757 -0.41904 -0.65702 163 4ZZ -0.72788 0.81475 -0.32454 -0.44868 -0.54961 164 4XY 0.00521 0.00315 -0.00019 -0.00271 0.02283 165 4XZ 0.00711 -0.01366 -0.02190 0.00087 0.03397 166 4YZ 0.01904 -0.01092 -0.01271 0.04222 0.03416 167 19 H 1S 0.06946 -0.06230 0.02045 0.02521 0.01982 168 2S -0.20906 0.19585 -0.11092 -0.28563 -0.22860 169 20 H 1S 0.06502 -0.05780 0.02672 0.04855 0.08848 170 2S -0.21512 0.22649 -0.03122 -0.00500 -0.13188 171 21 C 1S -0.18502 0.21836 -0.07484 -0.13026 0.14284 172 2S 1.12596 -1.11018 0.45457 0.58118 -0.91664 173 2PX -0.00355 -0.02282 -0.01281 -0.04625 0.02454 174 2PY -0.02805 0.00533 -0.01964 0.01618 -0.05124 175 2PZ -0.01205 -0.04207 0.03403 0.03890 -0.03598 176 3S 0.64912 -0.91469 0.19046 0.56003 -0.14496 177 3PX 0.01344 0.03420 0.07220 0.20226 -0.26895 178 3PY 0.08049 -0.06027 0.00373 0.03063 -0.09476 179 3PZ 0.07109 0.04598 0.02567 -0.07905 -0.23287 180 4XX -0.72764 0.83372 -0.28981 -0.47377 0.56452 181 4YY -0.63124 0.71391 -0.26806 -0.41705 0.65958 182 4ZZ -0.72028 0.81440 -0.32511 -0.44724 0.55275 183 4XY -0.00511 -0.00320 0.00022 0.00285 0.02281 184 4XZ 0.00980 -0.01370 -0.02204 0.00053 -0.03389 185 4YZ -0.01932 0.01075 0.01291 -0.04197 0.03437 186 22 H 1S 0.06443 -0.06227 0.02066 0.02521 -0.01990 187 2S -0.20247 0.19531 -0.11085 -0.28466 0.22973 188 23 H 1S 0.06560 -0.05764 0.02664 0.04811 -0.08873 189 2S -0.20904 0.22642 -0.03157 -0.00470 0.13228 186 187 188 189 V V V V Eigenvalues -- 4.46804 4.51214 4.67792 4.94112 1 1 O 1S 0.01795 0.05504 -0.07006 0.16280 2 2S -0.00179 0.03896 -0.12674 0.44989 3 2PX 0.00505 -0.04056 0.02186 -0.05012 4 2PY 0.00981 0.04068 -0.02924 0.06781 5 2PZ 0.02038 -0.00155 0.02045 -0.01045 6 3S -0.20960 -0.55858 1.50721 -3.31064 7 3PX -0.06015 -0.01181 -0.23705 0.78320 8 3PY -0.04188 -0.07842 0.20287 -0.52472 9 3PZ -0.10925 -0.08211 -0.06574 0.27058 10 4XX 0.07130 0.22373 -0.24274 0.43759 11 4YY 0.10142 0.18708 -0.24349 0.51711 12 4ZZ 0.04740 0.21477 -0.26317 0.56172 13 4XY 0.02717 -0.03449 0.03815 0.04444 14 4XZ 0.02617 0.04667 -0.10479 -0.01283 15 4YZ 0.02403 -0.04309 0.02549 -0.00461 16 2 C 1S 0.02456 0.13513 -0.30055 0.23050 17 2S 0.10943 -0.72404 1.06923 0.01817 18 2PX 0.01089 -0.02460 0.01733 -0.05995 19 2PY -0.00817 -0.06332 0.11935 -0.04077 20 2PZ -0.01388 0.00654 -0.13856 0.05138 21 3S -0.50446 -0.96293 4.07542 -6.14629 22 3PX 0.08051 0.32698 0.34522 -0.42199 23 3PY -0.12359 -0.03526 -1.29864 1.48709 24 3PZ -0.12227 0.20532 1.13270 -2.20176 25 4XX -0.01967 0.52335 -1.03482 0.46178 26 4YY 0.02778 0.64191 -1.20090 0.65677 27 4ZZ 0.03686 0.52793 -1.02504 0.54632 28 4XY 0.01801 0.01244 0.01070 0.00298 29 4XZ 0.01705 0.03467 0.00665 -0.01261 30 4YZ -0.01206 0.03568 -0.04768 0.02879 31 3 H 1S 0.02242 0.04908 0.09274 0.00933 32 2S 0.07396 0.26749 0.15794 -0.33372 33 4 C 1S 0.02421 -0.13478 0.30051 -0.22999 34 2S 0.11158 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0.06627 -0.27145 59 4XX 0.07269 -0.22395 0.24308 -0.43820 60 4YY 0.10333 -0.18697 0.24387 -0.51737 61 4ZZ 0.04923 -0.21501 0.26361 -0.56250 62 4XY -0.02749 -0.03453 0.03793 0.04449 63 4XZ 0.02571 -0.04681 0.10482 0.01295 64 4YZ -0.02412 -0.04309 0.02545 -0.00467 65 7 C 1S -0.11579 -0.00006 -0.00012 -0.00004 66 2S 0.50914 0.00021 0.00038 -0.00001 67 2PX 0.05968 0.00005 0.00005 0.00012 68 2PY 0.00004 -0.02109 0.03221 -0.09741 69 2PZ -0.00510 0.00000 0.00007 -0.00006 70 3S 0.91244 0.00034 0.00116 -0.00042 71 3PX -0.26995 -0.00020 -0.00028 -0.00015 72 3PY 0.00016 -0.15349 0.06085 -0.06346 73 3PZ 0.11891 -0.00013 -0.00030 0.00044 74 4XX -0.42939 -0.00020 -0.00039 -0.00005 75 4YY -0.43514 -0.00022 -0.00048 -0.00009 76 4ZZ -0.41268 -0.00023 -0.00035 -0.00020 77 4XY 0.00001 0.01753 0.01880 0.01154 78 4XZ 0.00657 0.00004 0.00006 0.00001 79 4YZ 0.00003 -0.01210 0.01000 -0.02647 80 8 H 1S -0.03001 -0.00001 -0.00003 0.00003 81 2S -0.28809 -0.00004 0.00003 -0.00033 82 9 H 1S 0.03900 0.00003 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0.52593 170 2S 0.33048 171 21 C 1S 1.99221 172 2S 0.68103 173 2PX 0.71911 174 2PY 0.68984 175 2PZ 0.69610 176 3S 0.58731 177 3PX 0.33865 178 3PY 0.26385 179 3PZ 0.28328 180 4XX 0.00486 181 4YY -0.00227 182 4ZZ -0.00064 183 4XY 0.00701 184 4XZ 0.00958 185 4YZ 0.00772 186 22 H 1S 0.52756 187 2S 0.32790 188 23 H 1S 0.52593 189 2S 0.33047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.238398 -0.032255 0.002415 0.209221 -0.037947 -0.040236 2 C -0.032255 4.956614 0.382446 0.452867 -0.039920 0.209101 3 H 0.002415 0.382446 0.551416 -0.039912 -0.001046 -0.037966 4 C 0.209221 0.452867 -0.039912 4.956418 0.382431 -0.032229 5 H -0.037947 -0.039920 -0.001046 0.382431 0.551206 0.002416 6 O -0.040236 0.209101 -0.037966 -0.032229 0.002416 8.238647 7 C 0.246407 -0.052139 0.005570 -0.052116 0.005573 0.246473 8 H -0.047733 0.005194 -0.000368 0.005201 -0.000368 -0.047744 9 H -0.037518 0.003055 0.000112 0.003051 0.000111 -0.037528 10 C 0.001067 -0.032964 0.002513 -0.034328 -0.006337 0.000992 11 H -0.000032 -0.000001 0.000003 0.001185 0.000551 0.000002 12 C -0.021080 -0.011944 0.001799 0.159121 -0.031281 -0.000629 13 H 0.001401 0.001864 -0.000048 -0.014267 -0.001363 -0.000023 14 C 0.000996 -0.034612 -0.006349 -0.033063 0.002529 0.001079 15 H 0.000002 0.001184 0.000554 -0.000003 0.000003 -0.000032 16 C -0.000634 0.159439 -0.031413 -0.011969 0.001796 -0.021128 17 H -0.000023 -0.014330 -0.001380 0.001878 -0.000049 0.001405 18 C -0.007180 -0.018611 0.000290 -0.009604 0.001362 0.001084 19 H 0.016375 0.001402 -0.000069 -0.012477 0.000687 -0.000047 20 H 0.000097 0.000377 0.000006 0.002672 -0.000098 -0.000035 21 C 0.001094 -0.009719 0.001377 -0.018674 0.000293 -0.007154 22 H -0.000048 -0.012420 0.000686 0.001402 -0.000069 0.016331 23 H -0.000035 0.002679 -0.000098 0.000377 0.000006 0.000097 7 8 9 10 11 12 1 O 0.246407 -0.047733 -0.037518 0.001067 -0.000032 -0.021080 2 C -0.052139 0.005194 0.003055 -0.032964 -0.000001 -0.011944 3 H 0.005570 -0.000368 0.000112 0.002513 0.000003 0.001799 4 C -0.052116 0.005201 0.003051 -0.034328 0.001185 0.159121 5 H 0.005573 -0.000368 0.000111 -0.006337 0.000551 -0.031281 6 O 0.246473 -0.047744 -0.037528 0.000992 0.000002 -0.000629 7 C 4.680546 0.357225 0.364829 -0.000148 0.000000 0.000317 8 H 0.357225 0.641514 -0.062046 -0.000069 0.000000 0.000907 9 H 0.364829 -0.062046 0.610375 0.000013 0.000000 -0.000132 10 C -0.000148 -0.000069 0.000013 4.926344 0.368698 0.511453 11 H 0.000000 0.000000 0.000000 0.368698 0.622249 -0.053711 12 C 0.000317 0.000907 -0.000132 0.511453 -0.053711 5.029609 13 H -0.000093 0.000011 0.000001 -0.041434 -0.007465 0.363146 14 C -0.000148 -0.000070 0.000013 0.551249 -0.050688 -0.044544 15 H 0.000000 0.000000 0.000000 -0.050655 -0.007450 0.006253 16 C 0.000315 0.000911 -0.000133 -0.044465 0.006255 -0.023848 17 H -0.000094 0.000011 0.000001 0.007153 -0.000136 0.000208 18 C -0.000424 0.000558 0.000098 -0.021578 0.005456 0.375346 19 H -0.000782 -0.001635 0.000317 0.003916 -0.000192 -0.034009 20 H -0.000022 0.000046 -0.000002 -0.006107 -0.000043 -0.038351 21 C -0.000416 0.000549 0.000098 -0.030718 -0.000188 -0.035392 22 H -0.000780 -0.001626 0.000315 0.000941 0.000016 0.001759 23 H -0.000022 0.000046 -0.000002 0.002119 0.000006 0.002040 13 14 15 16 17 18 1 O 0.001401 0.000996 0.000002 -0.000634 -0.000023 -0.007180 2 C 0.001864 -0.034612 0.001184 0.159439 -0.014330 -0.018611 3 H -0.000048 -0.006349 0.000554 -0.031413 -0.001380 0.000290 4 C -0.014267 -0.033063 -0.000003 -0.011969 0.001878 -0.009604 5 H -0.001363 0.002529 0.000003 0.001796 -0.000049 0.001362 6 O -0.000023 0.001079 -0.000032 -0.021128 0.001405 0.001084 7 C -0.000093 -0.000148 0.000000 0.000315 -0.000094 -0.000424 8 H 0.000011 -0.000070 0.000000 0.000911 0.000011 0.000558 9 H 0.000001 0.000013 0.000000 -0.000133 0.000001 0.000098 10 C -0.041434 0.551249 -0.050655 -0.044465 0.007153 -0.021578 11 H -0.007465 -0.050688 -0.007450 0.006255 -0.000136 0.005456 12 C 0.363146 -0.044544 0.006253 -0.023848 0.000208 0.375346 13 H 0.610277 0.007153 -0.000137 0.000205 -0.000004 -0.050004 14 C 0.007153 4.927186 0.368713 0.511065 -0.041419 -0.030724 15 H -0.000137 0.368713 0.622213 -0.053712 -0.007464 -0.000187 16 C 0.000205 0.511065 -0.053712 5.029869 0.363137 -0.035362 17 H -0.000004 -0.041419 -0.007464 0.363137 0.610287 0.005444 18 C -0.050004 -0.030724 -0.000187 -0.035362 0.005444 5.061481 19 H -0.000702 0.000944 0.000016 0.001747 -0.000175 0.352002 20 H -0.000810 0.002110 0.000006 0.002055 -0.000125 0.372537 21 C 0.005446 -0.021538 0.005454 0.375248 -0.049987 0.339169 22 H -0.000175 0.003923 -0.000192 -0.033999 -0.000704 -0.030485 23 H -0.000125 -0.006123 -0.000043 -0.038336 -0.000811 -0.032911 19 20 21 22 23 1 O 0.016375 0.000097 0.001094 -0.000048 -0.000035 2 C 0.001402 0.000377 -0.009719 -0.012420 0.002679 3 H -0.000069 0.000006 0.001377 0.000686 -0.000098 4 C -0.012477 0.002672 -0.018674 0.001402 0.000377 5 H 0.000687 -0.000098 0.000293 -0.000069 0.000006 6 O -0.000047 -0.000035 -0.007154 0.016331 0.000097 7 C -0.000782 -0.000022 -0.000416 -0.000780 -0.000022 8 H -0.001635 0.000046 0.000549 -0.001626 0.000046 9 H 0.000317 -0.000002 0.000098 0.000315 -0.000002 10 C 0.003916 -0.006107 -0.030718 0.000941 0.002119 11 H -0.000192 -0.000043 -0.000188 0.000016 0.000006 12 C -0.034009 -0.038351 -0.035392 0.001759 0.002040 13 H -0.000702 -0.000810 0.005446 -0.000175 -0.000125 14 C 0.000944 0.002110 -0.021538 0.003923 -0.006123 15 H 0.000016 0.000006 0.005454 -0.000192 -0.000043 16 C 0.001747 0.002055 0.375248 -0.033999 -0.038336 17 H -0.000175 -0.000125 -0.049987 -0.000704 -0.000811 18 C 0.352002 0.372537 0.339169 -0.030485 -0.032911 19 H 0.608740 -0.040785 -0.030477 -0.014024 0.004665 20 H -0.040785 0.604333 -0.032932 0.004660 -0.013179 21 C -0.030477 -0.032932 5.061556 0.352044 0.372508 22 H -0.014024 0.004660 0.352044 0.608662 -0.040758 23 H 0.004665 -0.013179 0.372508 -0.040758 0.604303 Mulliken charges: 1 1 O -0.492752 2 C 0.082695 3 H 0.169464 4 C 0.082820 5 H 0.169512 6 O -0.492874 7 C 0.199928 8 H 0.149485 9 H 0.154976 10 C -0.107657 11 H 0.115485 12 C -0.157037 13 H 0.127145 14 C -0.107683 15 H 0.115475 16 C -0.157045 17 H 0.127178 18 C -0.277760 19 H 0.144563 20 H 0.143588 21 C -0.277644 22 H 0.144540 23 H 0.143596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.492752 2 C 0.252159 4 C 0.252332 6 O -0.492874 7 C 0.504389 10 C 0.007828 12 C -0.029892 14 C 0.007792 16 C -0.029867 18 C 0.010392 21 C 0.010493 APT charges: 1 1 O -0.345396 2 C -0.365334 3 H 0.518079 4 C -0.365060 5 H 0.517914 6 O -0.345615 7 C -0.539844 8 H 0.319922 9 H 0.630578 10 C -0.484222 11 H 0.584570 12 C -0.592731 13 H 0.460159 14 C -0.484533 15 H 0.584535 16 C -0.592922 17 H 0.460163 18 C -0.861239 19 H 0.334861 20 H 0.546181 21 C -0.861251 22 H 0.335078 23 H 0.546106 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.345396 2 C 0.152746 4 C 0.152854 6 O -0.345615 7 C 0.410655 10 C 0.100348 12 C -0.132572 14 C 0.100002 16 C -0.132759 18 C 0.019803 21 C 0.019933 Electronic spatial extent (au): = 1390.7479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3102 Y= -0.0004 Z= -0.2099 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8590 YY= -66.1594 ZZ= -61.7274 XY= -0.0018 XZ= 2.6001 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2771 YY= -1.5775 ZZ= 2.8546 XY= -0.0018 XZ= 2.6001 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8739 YYY= 0.0122 ZZZ= -2.9526 XYY= -5.2678 XXY= -0.0163 XXZ= 1.4964 XZZ= 3.9442 YZZ= -0.0058 YYZ= -5.0907 XYZ= -0.0118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.4863 YYYY= -454.7114 ZZZZ= -407.1573 XXXY= -0.0298 XXXZ= 19.5226 YYYX= 0.0064 YYYZ= -0.0047 ZZZX= -0.3759 ZZZY= 0.0230 XXYY= -253.5242 XXZZ= -216.4133 YYZZ= -137.9501 XXYZ= -0.0173 YYXZ= 3.5037 ZZXY= 0.0080 N-N= 6.605082647871D+02 E-N=-2.486070653541D+03 KE= 4.958096513509D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170457 29.026894 2 O -19.170388 29.026904 3 O -10.293247 15.889667 4 O -10.241242 15.882515 5 O -10.240714 15.893944 6 O -10.188215 15.889880 7 O -10.188165 15.886612 8 O -10.180508 15.882655 9 O -10.180312 15.889291 10 O -10.166795 15.876207 11 O -10.166281 15.886089 12 O -1.088069 2.283536 13 O -0.999378 2.767616 14 O -0.835093 1.394696 15 O -0.760563 1.677486 16 O -0.734135 1.497522 17 O -0.732315 1.513672 18 O -0.641314 1.900737 19 O -0.612379 1.610808 20 O -0.599422 1.542425 21 O -0.587125 1.401532 22 O -0.527546 1.247028 23 O -0.511453 1.103842 24 O -0.493556 1.049706 25 O -0.470958 1.359548 26 O -0.443156 1.028883 27 O -0.442924 1.607547 28 O -0.434986 1.690032 29 O -0.406467 1.392576 30 O -0.399570 1.219056 31 O -0.388394 1.811654 32 O -0.385882 1.223249 33 O -0.372174 1.422872 34 O -0.355798 1.385135 35 O -0.347150 2.473876 36 O -0.324460 1.482169 37 O -0.317519 1.405769 38 O -0.313650 1.774078 39 O -0.279424 1.502935 40 O -0.202612 1.352305 41 O -0.183884 1.751878 42 V 0.000759 1.510904 43 V 0.017748 1.637627 44 V 0.080534 0.954770 45 V 0.107046 1.041296 46 V 0.113928 1.991151 47 V 0.120980 0.961699 48 V 0.125976 1.513879 49 V 0.132789 1.334377 50 V 0.144527 1.274360 51 V 0.146389 1.254159 52 V 0.164483 1.925258 53 V 0.168397 1.646369 54 V 0.175849 1.299198 55 V 0.191587 1.262863 56 V 0.192293 1.997805 57 V 0.203079 1.233026 58 V 0.228779 1.228746 59 V 0.235368 1.167258 60 V 0.242929 1.427145 61 V 0.252979 1.464797 62 V 0.309600 1.689204 63 V 0.313827 1.508075 64 V 0.327896 1.919165 65 V 0.358479 2.545359 66 V 0.437460 1.981483 67 V 0.471552 1.808817 68 V 0.475869 1.813579 69 V 0.493258 1.677497 70 V 0.513321 2.066980 71 V 0.522661 1.954971 72 V 0.542367 2.476091 73 V 0.544427 1.920605 74 V 0.552828 1.951954 75 V 0.561828 2.277090 76 V 0.574659 2.142495 77 V 0.605506 2.269490 78 V 0.618997 1.980571 79 V 0.636754 1.989840 80 V 0.646214 2.490691 81 V 0.677825 2.473495 82 V 0.688261 2.500749 83 V 0.708608 2.479240 84 V 0.722651 2.481218 85 V 0.745056 2.569354 86 V 0.771394 2.526059 87 V 0.778584 2.229050 88 V 0.801060 2.668719 89 V 0.807673 2.458882 90 V 0.816153 2.575208 91 V 0.834043 2.514599 92 V 0.850852 2.702292 93 V 0.851668 2.262260 94 V 0.856986 2.778715 95 V 0.881748 2.806438 96 V 0.882718 2.627020 97 V 0.888652 2.727203 98 V 0.893918 2.460861 99 V 0.896022 2.577740 100 V 0.914017 2.683361 101 V 0.924717 2.584047 102 V 0.941916 2.582437 103 V 0.952612 2.695481 104 V 1.007928 2.239646 105 V 1.014779 2.431920 106 V 1.026742 2.835747 107 V 1.038020 2.336956 108 V 1.097727 3.174948 109 V 1.098682 2.942843 110 V 1.129619 2.461200 111 V 1.187423 2.704943 112 V 1.188747 3.033281 113 V 1.223332 2.411524 114 V 1.236801 2.496699 115 V 1.281811 2.619926 116 V 1.292417 2.575832 117 V 1.378406 2.658478 118 V 1.379643 2.833542 119 V 1.428276 2.612414 120 V 1.444563 2.590289 121 V 1.451058 2.632977 122 V 1.482578 2.611915 123 V 1.502861 2.854314 124 V 1.518793 2.815387 125 V 1.531088 2.760514 126 V 1.622146 2.793470 127 V 1.647186 2.765103 128 V 1.665549 2.877788 129 V 1.713904 2.911340 130 V 1.736668 2.905581 131 V 1.771950 2.929424 132 V 1.775579 3.074838 133 V 1.795648 3.099317 134 V 1.855901 3.223918 135 V 1.862736 3.107617 136 V 1.899381 3.317133 137 V 1.915661 3.229820 138 V 1.931453 3.860434 139 V 1.969238 3.391820 140 V 1.987853 3.402676 141 V 1.994012 3.617182 142 V 2.005391 3.415706 143 V 2.027535 3.665818 144 V 2.032442 3.533358 145 V 2.057540 3.452197 146 V 2.104190 3.470861 147 V 2.128641 3.541005 148 V 2.158833 3.709657 149 V 2.163829 3.695894 150 V 2.218090 3.479316 151 V 2.240105 3.497982 152 V 2.258275 3.596290 153 V 2.270204 3.523165 154 V 2.304360 3.965128 155 V 2.314324 3.629947 156 V 2.320767 3.612470 157 V 2.385444 3.744538 158 V 2.409792 3.825775 159 V 2.411514 3.714530 160 V 2.445131 3.898490 161 V 2.457698 3.856422 162 V 2.484187 3.901024 163 V 2.525451 3.951500 164 V 2.547689 4.030225 165 V 2.595631 4.300142 166 V 2.629170 4.422838 167 V 2.673317 4.227611 168 V 2.691303 4.250936 169 V 2.698563 4.367725 170 V 2.704170 4.335535 171 V 2.737030 4.261377 172 V 2.756534 4.301558 173 V 2.833990 4.415627 174 V 2.849204 4.641544 175 V 2.859963 4.635461 176 V 2.945366 4.770541 177 V 3.118532 4.888129 178 V 3.142313 4.867325 179 V 4.014575 10.856381 180 V 4.145405 10.684462 181 V 4.149637 10.153577 182 V 4.251752 10.325508 183 V 4.276335 10.302917 184 V 4.373869 10.564993 185 V 4.412413 10.414934 186 V 4.468040 10.422447 187 V 4.512135 10.458886 188 V 4.677922 10.784223 189 V 4.941119 11.865627 Total kinetic energy from orbitals= 4.958096513509D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.510 -0.031 175.124 1.177 -0.001 128.426 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.007566189 0.017447973 -0.001515389 2 6 0.001311433 0.021282826 0.022401880 3 1 0.003583056 -0.005363124 -0.009556186 4 6 0.001312480 -0.021299174 0.022405433 5 1 0.003594095 0.005355361 -0.009583617 6 8 0.007545424 -0.017457003 -0.001545707 7 6 -0.021043696 0.000026415 -0.021550506 8 1 0.007454888 -0.000002920 -0.001845970 9 1 0.000674585 -0.000010627 0.008316181 10 6 -0.018759434 0.018733784 0.000408852 11 1 0.000350284 -0.000818415 -0.002235480 12 6 0.019861798 0.001095645 -0.007043243 13 1 -0.004478819 -0.000276593 0.000209883 14 6 -0.018795997 -0.018686746 0.000414887 15 1 0.000345571 0.000822122 -0.002247104 16 6 0.019843116 -0.001096463 -0.007060249 17 1 -0.004479264 0.000251818 0.000210958 18 6 0.000903995 -0.008992423 0.012535922 19 1 -0.008489013 0.000242874 -0.003085120 20 1 0.004645758 0.001714463 -0.004541443 21 6 0.000875874 0.008977106 0.012553425 22 1 -0.008476434 -0.000237590 -0.003097362 23 1 0.004654110 -0.001709310 -0.004550044 ------------------------------------------------------------------- Cartesian Forces: Max 0.022405433 RMS 0.010088951 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015357129 RMS 0.003647550 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 --- -0.04348 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02292 0.02367 0.02511 Eigenvalues --- 0.02914 0.03109 0.03317 0.03321 0.03727 Eigenvalues --- 0.04194 0.04292 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05787 0.06217 0.06465 Eigenvalues --- 0.08245 0.08439 0.08848 0.09479 0.11214 Eigenvalues --- 0.11794 0.12189 0.12733 0.15494 0.16234 Eigenvalues --- 0.16925 0.18887 0.23095 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28275 0.29851 0.30386 Eigenvalues --- 0.31019 0.32082 0.33256 0.33974 0.35163 Eigenvalues --- 0.35185 0.36042 0.36146 0.38802 0.38928 Eigenvalues --- 0.40711 0.40997 0.43344 Eigenvectors required to have negative eigenvalues: R6 R8 D7 D11 D16 1 -0.55250 -0.55170 -0.18641 0.18636 0.13888 D2 R4 D9 D14 D74 1 -0.13869 0.13840 -0.11763 0.11755 -0.11480 RFO step: Lambda0=4.461654737D-03 Lambda=-1.42283158D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03189777 RMS(Int)= 0.00050387 Iteration 2 RMS(Cart)= 0.00052610 RMS(Int)= 0.00021438 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66883 -0.00856 0.00000 -0.02604 -0.02624 2.64260 R2 2.74465 -0.01321 0.00000 -0.03745 -0.03750 2.70715 R3 2.02856 0.00229 0.00000 0.00375 0.00375 2.03230 R4 2.64725 0.00410 0.00000 -0.01754 -0.01699 2.63027 R5 2.66920 -0.00856 0.00000 -0.02613 -0.02633 2.64287 R6 4.04983 0.00076 0.00000 0.17543 0.17559 4.22542 R7 2.02839 0.00231 0.00000 0.00382 0.00382 2.03221 R8 4.05403 0.00076 0.00000 0.17493 0.17509 4.22912 R9 2.74449 -0.01321 0.00000 -0.03741 -0.03746 2.70703 R10 2.07410 -0.00234 0.00000 -0.00115 -0.00142 2.07268 R11 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R12 4.29117 0.00203 0.00000 0.05762 0.05768 4.34886 R13 4.29217 0.00203 0.00000 0.05759 0.05766 4.34983 R14 2.05103 0.00171 0.00000 0.00358 0.00358 2.05461 R15 2.62791 0.01536 0.00000 -0.00356 -0.00380 2.62411 R16 2.65755 -0.01367 0.00000 -0.00166 -0.00218 2.65536 R17 2.05895 -0.00040 0.00000 -0.00082 -0.00082 2.05813 R18 2.84854 0.00305 0.00000 0.00836 0.00848 2.85702 R19 2.05098 0.00173 0.00000 0.00360 0.00360 2.05458 R20 2.62814 0.01534 0.00000 -0.00364 -0.00388 2.62426 R21 2.05904 -0.00043 0.00000 -0.00088 -0.00088 2.05816 R22 2.84872 0.00305 0.00000 0.00831 0.00843 2.85715 R23 2.09496 -0.00749 0.00000 -0.01617 -0.01602 2.07894 R24 2.09784 -0.00669 0.00000 -0.01454 -0.01454 2.08329 R25 2.91200 0.00339 0.00000 0.02075 0.02068 2.93268 R26 2.09492 -0.00748 0.00000 -0.01615 -0.01600 2.07892 R27 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 A1 1.87451 0.00011 0.00000 -0.00453 -0.00452 1.86998 A2 2.30073 -0.00510 0.00000 -0.03744 -0.03723 2.26350 A3 1.94070 0.00391 0.00000 0.03389 0.03380 1.97450 A4 1.53394 0.00302 0.00000 0.00471 0.00404 1.53798 A5 1.90585 -0.00244 0.00000 -0.00154 -0.00169 1.90416 A6 1.88124 -0.00062 0.00000 -0.00870 -0.00865 1.87259 A7 1.79125 0.00539 0.00000 0.01991 0.01975 1.81100 A8 1.90610 -0.00242 0.00000 -0.00155 -0.00171 1.90440 A9 1.94111 0.00391 0.00000 0.03385 0.03375 1.97487 A10 1.79104 0.00539 0.00000 0.01996 0.01981 1.81085 A11 2.30141 -0.00511 0.00000 -0.03758 -0.03737 2.26404 A12 1.88057 -0.00064 0.00000 -0.00867 -0.00861 1.87196 A13 1.53252 0.00303 0.00000 0.00497 0.00430 1.53683 A14 1.87454 0.00012 0.00000 -0.00451 -0.00451 1.87003 A15 1.86180 0.00453 0.00000 0.01072 0.01079 1.87258 A16 1.89783 -0.00031 0.00000 0.00781 0.00758 1.90541 A17 1.88852 0.00114 0.00000 0.01766 0.01730 1.90582 A18 1.89790 -0.00031 0.00000 0.00780 0.00756 1.90547 A19 1.88858 0.00115 0.00000 0.01766 0.01730 1.90588 A20 2.02283 -0.00536 0.00000 -0.05668 -0.05648 1.96635 A21 1.81212 -0.00011 0.00000 -0.00102 -0.00104 1.81107 A22 1.81235 -0.00011 0.00000 -0.00102 -0.00104 1.81131 A23 1.07254 -0.00008 0.00000 -0.00572 -0.00591 1.06663 A24 2.11452 -0.00009 0.00000 -0.00849 -0.00857 2.10594 A25 2.09697 -0.00005 0.00000 -0.00221 -0.00236 2.09460 A26 2.05853 -0.00021 0.00000 0.00590 0.00567 2.06420 A27 1.66867 0.00669 0.00000 0.03127 0.03104 1.69972 A28 1.71077 0.00004 0.00000 0.00510 0.00561 1.71637 A29 1.69680 -0.00309 0.00000 -0.03396 -0.03402 1.66277 A30 2.10644 -0.00134 0.00000 -0.01237 -0.01279 2.09365 A31 2.09780 -0.00052 0.00000 0.00063 0.00113 2.09893 A32 2.00378 0.00024 0.00000 0.01003 0.00998 2.01375 A33 2.09706 -0.00005 0.00000 -0.00225 -0.00240 2.09466 A34 2.05836 -0.00023 0.00000 0.00590 0.00566 2.06402 A35 2.11457 -0.00008 0.00000 -0.00846 -0.00854 2.10602 A36 1.66948 0.00669 0.00000 0.03119 0.03096 1.70045 A37 1.71071 0.00005 0.00000 0.00499 0.00549 1.71620 A38 1.69782 -0.00310 0.00000 -0.03408 -0.03414 1.66368 A39 2.10631 -0.00135 0.00000 -0.01234 -0.01276 2.09355 A40 2.09735 -0.00052 0.00000 0.00069 0.00119 2.09854 A41 2.00363 0.00024 0.00000 0.01006 0.01000 2.01363 A42 1.91816 -0.00015 0.00000 0.00339 0.00378 1.92194 A43 1.88383 0.00038 0.00000 -0.00508 -0.00512 1.87871 A44 1.96883 -0.00116 0.00000 -0.00094 -0.00130 1.96752 A45 1.84592 -0.00035 0.00000 -0.00171 -0.00184 1.84409 A46 1.93016 0.00094 0.00000 0.00725 0.00707 1.93723 A47 1.91230 0.00039 0.00000 -0.00333 -0.00305 1.90925 A48 2.14679 -0.00067 0.00000 0.00471 0.00485 2.15164 A49 1.96882 -0.00115 0.00000 -0.00091 -0.00127 1.96755 A50 1.91829 -0.00015 0.00000 0.00340 0.00379 1.92208 A51 1.88367 0.00037 0.00000 -0.00511 -0.00515 1.87852 A52 1.93017 0.00092 0.00000 0.00721 0.00703 1.93719 A53 1.91227 0.00039 0.00000 -0.00331 -0.00303 1.90925 A54 1.84597 -0.00035 0.00000 -0.00170 -0.00182 1.84415 A55 2.14611 -0.00066 0.00000 0.00478 0.00492 2.15103 D1 0.03584 0.00082 0.00000 0.01268 0.01259 0.04843 D2 2.71140 -0.00651 0.00000 -0.00811 -0.00836 2.70304 D3 -1.95612 -0.00008 0.00000 0.01349 0.01346 -1.94266 D4 -0.05709 -0.00152 0.00000 -0.02044 -0.02048 -0.07757 D5 1.98695 0.00037 0.00000 -0.00158 -0.00167 1.98528 D6 -2.08555 -0.00575 0.00000 -0.05527 -0.05558 -2.14114 D7 2.54185 -0.00576 0.00000 0.00417 0.00411 2.54595 D8 -0.00240 0.00001 0.00000 0.00043 0.00043 -0.00197 D9 -1.80821 -0.00097 0.00000 0.02232 0.02200 -1.78621 D10 0.00040 0.00000 0.00000 -0.00007 -0.00007 0.00033 D11 -2.54385 0.00577 0.00000 -0.00381 -0.00375 -2.54760 D12 1.93353 0.00479 0.00000 0.01808 0.01783 1.95135 D13 -1.93317 -0.00479 0.00000 -0.01815 -0.01790 -1.95107 D14 1.80576 0.00098 0.00000 -0.02189 -0.02157 1.78419 D15 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D16 -2.70974 0.00651 0.00000 0.00789 0.00813 -2.70161 D17 -0.03648 -0.00082 0.00000 -0.01257 -0.01248 -0.04896 D18 1.95624 0.00009 0.00000 -0.01344 -0.01341 1.94283 D19 1.31394 -0.00196 0.00000 -0.02335 -0.02342 1.29053 D20 -0.81755 -0.00211 0.00000 -0.01878 -0.01890 -0.83646 D21 -2.84953 -0.00168 0.00000 -0.02270 -0.02291 -2.87244 D22 -1.01689 0.00248 0.00000 0.01739 0.01714 -0.99975 D23 3.13480 0.00233 0.00000 0.02196 0.02165 -3.12674 D24 1.10282 0.00276 0.00000 0.01804 0.01765 1.12047 D25 -3.02751 0.00299 0.00000 0.01343 0.01348 -3.01404 D26 1.12417 0.00284 0.00000 0.01800 0.01799 1.14216 D27 -0.90780 0.00327 0.00000 0.01408 0.01399 -0.89382 D28 3.02748 -0.00299 0.00000 -0.01346 -0.01352 3.01396 D29 -1.12425 -0.00284 0.00000 -0.01803 -0.01803 -1.14227 D30 0.90767 -0.00326 0.00000 -0.01409 -0.01400 0.89367 D31 1.01693 -0.00249 0.00000 -0.01743 -0.01718 0.99974 D32 -3.13480 -0.00234 0.00000 -0.02201 -0.02169 3.12669 D33 -1.10288 -0.00276 0.00000 -0.01806 -0.01767 -1.12055 D34 -1.31389 0.00195 0.00000 0.02330 0.02337 -1.29053 D35 0.81757 0.00211 0.00000 0.01873 0.01886 0.83643 D36 2.84949 0.00168 0.00000 0.02268 0.02288 2.87237 D37 0.05733 0.00153 0.00000 0.02040 0.02044 0.07777 D38 -1.98666 -0.00037 0.00000 0.00153 0.00162 -1.98504 D39 2.08576 0.00575 0.00000 0.05522 0.05554 2.14130 D40 -0.45636 -0.00258 0.00000 -0.01374 -0.01388 -0.47024 D41 -1.56460 -0.00246 0.00000 -0.00747 -0.00742 -1.57201 D42 1.56451 0.00245 0.00000 0.00743 0.00738 1.57189 D43 0.45627 0.00257 0.00000 0.01370 0.01384 0.47011 D44 -2.58745 -0.00006 0.00000 -0.00316 -0.00326 -2.59071 D45 2.58749 0.00006 0.00000 0.00311 0.00321 2.59070 D46 -1.20967 -0.00071 0.00000 -0.02211 -0.02220 -1.23188 D47 0.50820 -0.00079 0.00000 -0.02372 -0.02385 0.48435 D48 1.20857 0.00071 0.00000 0.02213 0.02223 1.23079 D49 -0.50892 0.00079 0.00000 0.02375 0.02388 -0.48504 D50 1.80847 0.00098 0.00000 -0.02037 -0.02022 1.78825 D51 0.01453 -0.00297 0.00000 -0.04324 -0.04311 -0.02857 D52 -2.69926 0.00134 0.00000 -0.04100 -0.04099 -2.74024 D53 -1.15965 0.00333 0.00000 0.01110 0.01141 -1.14824 D54 -2.95359 -0.00062 0.00000 -0.01177 -0.01148 -2.96506 D55 0.61581 0.00369 0.00000 -0.00953 -0.00935 0.60645 D56 0.00017 0.00000 0.00000 -0.00010 -0.00010 0.00007 D57 -2.96959 0.00233 0.00000 0.03175 0.03202 -2.93756 D58 2.97010 -0.00233 0.00000 -0.03190 -0.03217 2.93793 D59 0.00035 0.00000 0.00000 -0.00005 -0.00005 0.00030 D60 -0.98933 0.00238 0.00000 0.01613 0.01588 -0.97345 D61 -2.99453 0.00267 0.00000 0.01917 0.01890 -2.97563 D62 1.17340 0.00265 0.00000 0.02745 0.02702 1.20042 D63 -2.74892 -0.00349 0.00000 -0.00003 -0.00004 -2.74896 D64 1.52907 -0.00320 0.00000 0.00301 0.00297 1.53204 D65 -0.58619 -0.00322 0.00000 0.01128 0.01110 -0.57509 D66 0.79660 0.00094 0.00000 0.00718 0.00721 0.80381 D67 -1.20860 0.00123 0.00000 0.01023 0.01022 -1.19837 D68 2.95933 0.00121 0.00000 0.01850 0.01835 2.97768 D69 1.16023 -0.00334 0.00000 -0.01119 -0.01150 1.14873 D70 2.95458 0.00061 0.00000 0.01149 0.01120 2.96578 D71 -0.61683 -0.00369 0.00000 0.00962 0.00944 -0.60739 D72 -1.80772 -0.00099 0.00000 0.02034 0.02020 -1.78752 D73 -0.01337 0.00297 0.00000 0.04302 0.04289 0.02953 D74 2.69841 -0.00134 0.00000 0.04115 0.04113 2.73955 D75 -1.17303 -0.00265 0.00000 -0.02741 -0.02698 -1.20001 D76 0.98980 -0.00238 0.00000 -0.01613 -0.01588 0.97392 D77 2.99504 -0.00267 0.00000 -0.01917 -0.01889 2.97615 D78 0.58804 0.00322 0.00000 -0.01139 -0.01121 0.57683 D79 2.75087 0.00349 0.00000 -0.00011 -0.00010 2.75077 D80 -1.52708 0.00320 0.00000 -0.00315 -0.00311 -1.53019 D81 -2.95937 -0.00120 0.00000 -0.01829 -0.01814 -2.97751 D82 -0.79654 -0.00094 0.00000 -0.00701 -0.00703 -0.80357 D83 1.20870 -0.00123 0.00000 -0.01004 -0.01004 1.19866 D84 1.72237 -0.00041 0.00000 0.02538 0.02540 1.74778 D85 -2.53163 -0.00023 0.00000 0.02017 0.02026 -2.51136 D86 -0.46269 0.00052 0.00000 0.01902 0.01928 -0.44342 D87 -0.00108 0.00000 0.00000 0.00007 0.00007 -0.00101 D88 -2.15735 0.00034 0.00000 -0.00914 -0.00929 -2.16664 D89 2.09770 -0.00001 0.00000 -0.00930 -0.00935 2.08835 D90 2.15502 -0.00034 0.00000 0.00929 0.00944 2.16446 D91 -0.00125 0.00000 0.00000 0.00008 0.00008 -0.00117 D92 -2.02939 -0.00035 0.00000 -0.00008 0.00002 -2.02937 D93 -2.10008 0.00001 0.00000 0.00944 0.00949 -2.09059 D94 2.02684 0.00034 0.00000 0.00023 0.00013 2.02697 D95 -0.00130 0.00000 0.00000 0.00007 0.00007 -0.00123 D96 -1.72075 0.00040 0.00000 -0.02550 -0.02552 -1.74627 D97 0.46441 -0.00052 0.00000 -0.01913 -0.01938 0.44503 D98 2.53334 0.00023 0.00000 -0.02026 -0.02035 2.51299 Item Value Threshold Converged? Maximum Force 0.015357 0.000450 NO RMS Force 0.003648 0.000300 NO Maximum Displacement 0.121827 0.001800 NO RMS Displacement 0.031901 0.001200 NO Predicted change in Energy=-4.905361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.746417 -1.153892 -0.211789 2 6 0 0.689355 0.696674 -1.002722 3 1 0 0.419877 1.384258 -1.784515 4 6 0 0.689363 -0.695203 -1.004108 5 1 0 0.418483 -1.381648 -1.786349 6 8 0 1.746865 1.153529 -0.209693 7 6 0 2.384001 -0.000775 0.350388 8 1 0 2.236757 -0.001761 1.437275 9 1 0 3.445222 -0.000752 0.067056 10 6 0 -2.072806 -0.701504 -0.678287 11 1 0 -2.657317 -1.244572 -1.416896 12 6 0 -1.135929 -1.360169 0.107004 13 1 0 -1.000168 -2.435912 0.004446 14 6 0 -2.072028 0.703654 -0.677466 15 1 0 -2.655959 1.248277 -1.415367 16 6 0 -1.134042 1.360181 0.108435 17 1 0 -0.997518 2.436009 0.007612 18 6 0 -0.710076 -0.776997 1.435277 19 1 0 0.275672 -1.171570 1.723193 20 1 0 -1.412683 -1.143427 2.201716 21 6 0 -0.709755 0.774910 1.436364 22 1 0 0.275823 1.168621 1.725990 23 1 0 -1.413150 1.140554 2.202448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.273224 0.000000 3 H 3.267320 1.075449 0.000000 4 C 1.398402 1.391877 2.237367 0.000000 5 H 2.072322 2.237602 2.765906 1.075399 0.000000 6 O 2.307422 1.398548 2.072244 2.273151 3.267654 7 C 1.432563 2.277974 3.214640 2.277869 3.214921 8 H 2.070568 2.972515 3.949940 2.972480 3.949931 9 H 2.072058 3.037372 3.807791 3.037172 3.808298 10 C 3.874111 3.112827 3.433309 2.781326 2.810145 11 H 4.566550 3.891040 4.063866 3.416499 3.100940 12 C 2.907249 2.965427 3.678350 2.237954 2.449784 13 H 3.038759 3.698915 4.450911 2.627121 2.516146 14 C 4.271750 2.780482 2.810404 3.112680 3.432309 15 H 5.157512 3.415505 3.100892 3.890685 4.062798 16 C 3.836685 2.235998 2.449185 2.964315 3.676706 17 H 4.523793 2.625186 2.515335 3.697787 4.449478 18 C 2.981482 3.173949 4.039168 2.813489 3.466716 19 H 2.430547 3.330477 4.342472 2.799328 3.518723 20 H 3.975554 4.251230 5.063349 3.859639 4.394835 21 C 3.531213 2.812965 3.467194 3.174061 4.038507 22 H 3.363287 2.799931 3.520071 3.331410 4.342896 23 H 4.590848 3.858843 4.394912 4.251184 5.062299 6 7 8 9 10 6 O 0.000000 7 C 1.432499 0.000000 8 H 2.070554 1.096815 0.000000 9 H 2.072045 1.098393 1.826989 0.000000 10 C 4.272073 4.627345 4.851553 5.612060 0.000000 11 H 5.158007 5.484999 5.800244 6.402357 1.087253 12 C 3.837900 3.781150 3.871680 4.778760 1.388618 13 H 4.525056 4.183559 4.296018 5.069064 2.150546 14 C 3.873647 4.626975 4.851326 5.611644 1.405158 15 H 4.565904 5.484453 5.799899 6.401723 2.164487 16 C 2.905776 3.779864 3.870786 4.777395 2.398073 17 H 3.037040 4.182114 4.295019 5.067472 3.386840 18 C 3.531206 3.369395 3.047101 4.443094 2.515926 19 H 3.362521 2.774961 2.301317 3.762931 3.391668 20 H 4.590604 4.375829 3.899511 5.427865 2.987554 21 C 2.981248 3.369326 3.047154 4.443027 2.917097 22 H 2.431268 2.775641 2.301828 3.763587 3.846293 23 H 3.975461 4.376199 3.900282 5.428283 3.482378 11 12 13 14 15 11 H 0.000000 12 C 2.156445 0.000000 13 H 2.487096 1.089115 0.000000 14 C 2.164464 2.398133 3.386851 0.000000 15 H 2.492850 3.381139 4.281444 1.087239 0.000000 16 C 3.381086 2.720352 3.799876 1.388699 2.156554 17 H 4.281452 3.800001 4.871923 2.150571 2.487167 18 C 3.485006 1.511870 2.209848 2.917348 4.001795 19 H 4.297431 2.154125 2.486044 3.845949 4.929572 20 H 3.828015 2.124003 2.582379 3.483695 4.511017 21 C 4.001549 2.550958 3.527620 2.515779 3.484847 22 H 4.929964 3.317972 4.193390 3.391931 4.297652 23 H 4.509592 3.274347 4.218160 2.986453 3.826847 16 17 18 19 20 16 C 0.000000 17 H 1.089132 0.000000 18 C 2.551036 3.527642 0.000000 19 H 3.317303 4.192715 1.100129 0.000000 20 H 3.275289 4.218864 1.102432 1.755084 0.000000 21 C 1.511939 2.209840 1.551907 2.200482 2.181717 22 H 2.154274 2.486059 2.200441 2.340193 2.902229 23 H 2.123918 2.582297 2.181711 2.903054 2.283981 21 22 23 21 C 0.000000 22 H 1.100116 0.000000 23 H 1.102427 1.755115 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 8 0 1.743869 -1.153808 -0.187177 2 6 0 0.698195 0.696645 -0.993365 3 1 0 0.439955 1.384160 -1.779002 4 6 0 0.698299 -0.695231 -0.994654 5 1 0 0.438738 -1.381745 -1.780663 6 8 0 1.744161 1.153614 -0.185236 7 6 0 2.373236 -0.000616 0.384035 8 1 0 2.210370 -0.001536 1.468690 9 1 0 3.438423 -0.000554 0.116000 10 6 0 -2.068271 -0.701664 -0.708606 11 1 0 -2.642066 -1.244815 -1.455510 12 6 0 -1.142753 -1.360223 0.090128 13 1 0 -1.005472 -2.435965 -0.010391 14 6 0 -2.067582 0.703494 -0.707871 15 1 0 -2.640866 1.248035 -1.454135 16 6 0 -1.141036 1.360128 0.091398 17 1 0 -1.003134 2.435956 -0.007526 18 6 0 -0.736087 -0.776935 1.424350 19 1 0 0.245439 -1.171434 1.726446 20 1 0 -1.449628 -1.143352 2.180627 21 6 0 -0.735866 0.774971 1.425334 22 1 0 0.245421 1.168757 1.729082 23 1 0 -1.450230 1.140629 2.181193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063181 1.0593293 0.9900762 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3143121281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Exo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000035 0.006232 -0.000027 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486811297 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004077677 0.005761047 -0.001397711 2 6 -0.000818670 0.009584448 0.009146205 3 1 0.001625293 -0.002792883 -0.004256222 4 6 -0.000843924 -0.009596930 0.009157410 5 1 0.001643957 0.002792120 -0.004268602 6 8 0.004072219 -0.005762218 -0.001405862 7 6 -0.007265536 0.000010155 -0.007850192 8 1 0.003962952 -0.000003239 0.000137582 9 1 0.000424867 -0.000004300 0.003746737 10 6 -0.008268884 0.006079193 0.001187844 11 1 0.000579438 -0.000239946 -0.001143523 12 6 0.008691133 0.000590550 -0.003689137 13 1 -0.002400474 -0.000233548 0.000487400 14 6 -0.008281877 -0.006063985 0.001188446 15 1 0.000579118 0.000240858 -0.001148786 16 6 0.008672382 -0.000584275 -0.003685601 17 1 -0.002396365 0.000225145 0.000486300 18 6 -0.000203249 -0.002887289 0.004865098 19 1 -0.003333406 -0.000537035 -0.001800072 20 1 0.001509454 0.000583896 -0.001410499 21 6 -0.000212427 0.002879052 0.004872148 22 1 -0.003327217 0.000541890 -0.001807132 23 1 0.001513539 -0.000582708 -0.001411830 ------------------------------------------------------------------- Cartesian Forces: Max 0.009596930 RMS 0.004114815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005776757 RMS 0.001412454 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 --- -0.04205 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01494 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02909 0.03109 0.03316 0.03321 0.03727 Eigenvalues --- 0.04172 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05634 0.06218 0.06465 Eigenvalues --- 0.08242 0.08400 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15492 0.16237 Eigenvalues --- 0.16922 0.18900 0.23091 0.23913 0.25535 Eigenvalues --- 0.26075 0.27577 0.28271 0.29837 0.30386 Eigenvalues --- 0.31002 0.32081 0.33289 0.33984 0.35163 Eigenvalues --- 0.35186 0.36042 0.36146 0.38802 0.38927 Eigenvalues --- 0.40708 0.40996 0.43288 Eigenvectors required to have negative eigenvalues: R6 R8 D7 D11 D16 1 0.55620 0.55546 0.18261 -0.18259 -0.14314 D2 R4 D9 D14 D74 1 0.14300 -0.13457 0.11434 -0.11431 0.11017 RFO step: Lambda0=7.756899242D-04 Lambda=-3.69982556D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02757576 RMS(Int)= 0.00035457 Iteration 2 RMS(Cart)= 0.00034873 RMS(Int)= 0.00016702 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64260 -0.00220 0.00000 -0.01139 -0.01139 2.63121 R2 2.70715 -0.00403 0.00000 -0.01503 -0.01514 2.69201 R3 2.03230 0.00090 0.00000 0.00287 0.00287 2.03518 R4 2.63027 0.00242 0.00000 -0.00822 -0.00780 2.62247 R5 2.64287 -0.00220 0.00000 -0.01158 -0.01159 2.63129 R6 4.22542 0.00082 0.00000 0.12968 0.12981 4.35524 R7 2.03221 0.00091 0.00000 0.00295 0.00295 2.03516 R8 4.22912 0.00082 0.00000 0.12777 0.12791 4.35703 R9 2.70703 -0.00403 0.00000 -0.01496 -0.01507 2.69196 R10 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R11 2.07566 -0.00056 0.00000 0.00032 0.00032 2.07598 R12 4.34886 0.00153 0.00000 0.07397 0.07397 4.42283 R13 4.34983 0.00153 0.00000 0.07392 0.07392 4.42375 R14 2.05461 0.00059 0.00000 0.00190 0.00190 2.05651 R15 2.62411 0.00578 0.00000 -0.00471 -0.00484 2.61926 R16 2.65536 -0.00456 0.00000 0.00384 0.00357 2.65893 R17 2.05813 -0.00011 0.00000 -0.00018 -0.00018 2.05794 R18 2.85702 0.00125 0.00000 0.00515 0.00519 2.86221 R19 2.05458 0.00059 0.00000 0.00193 0.00193 2.05651 R20 2.62426 0.00577 0.00000 -0.00484 -0.00497 2.61929 R21 2.05816 -0.00012 0.00000 -0.00022 -0.00022 2.05794 R22 2.85715 0.00125 0.00000 0.00505 0.00510 2.86225 R23 2.07894 -0.00230 0.00000 -0.00848 -0.00849 2.07046 R24 2.08329 -0.00214 0.00000 -0.00676 -0.00676 2.07653 R25 2.93268 0.00133 0.00000 0.01207 0.01200 2.94468 R26 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R27 2.08328 -0.00214 0.00000 -0.00676 -0.00676 2.07653 A1 1.86998 0.00008 0.00000 -0.00300 -0.00315 1.86683 A2 2.26350 -0.00236 0.00000 -0.03633 -0.03615 2.22736 A3 1.97450 0.00161 0.00000 0.02163 0.02117 1.99566 A4 1.53798 0.00144 0.00000 0.00780 0.00729 1.54528 A5 1.90416 -0.00096 0.00000 -0.00055 -0.00078 1.90338 A6 1.87259 -0.00033 0.00000 -0.00672 -0.00671 1.86589 A7 1.81100 0.00235 0.00000 0.03131 0.03123 1.84223 A8 1.90440 -0.00096 0.00000 -0.00071 -0.00096 1.90344 A9 1.97487 0.00161 0.00000 0.02144 0.02094 1.99580 A10 1.81085 0.00234 0.00000 0.03148 0.03141 1.84225 A11 2.26404 -0.00236 0.00000 -0.03669 -0.03651 2.22753 A12 1.87196 -0.00033 0.00000 -0.00636 -0.00634 1.86562 A13 1.53683 0.00144 0.00000 0.00858 0.00809 1.54492 A14 1.87003 0.00009 0.00000 -0.00303 -0.00319 1.86685 A15 1.87258 0.00166 0.00000 0.00329 0.00295 1.87553 A16 1.90541 -0.00011 0.00000 0.01092 0.01097 1.91638 A17 1.90582 0.00048 0.00000 0.01022 0.01014 1.91596 A18 1.90547 -0.00011 0.00000 0.01089 0.01093 1.91640 A19 1.90588 0.00048 0.00000 0.01019 0.01011 1.91599 A20 1.96635 -0.00221 0.00000 -0.04338 -0.04334 1.92301 A21 1.81107 -0.00015 0.00000 -0.00283 -0.00282 1.80825 A22 1.81131 -0.00015 0.00000 -0.00283 -0.00282 1.80849 A23 1.06663 -0.00019 0.00000 -0.00785 -0.00793 1.05870 A24 2.10594 -0.00008 0.00000 -0.00658 -0.00680 2.09914 A25 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A26 2.06420 -0.00014 0.00000 0.00343 0.00331 2.06751 A27 1.69972 0.00292 0.00000 0.02280 0.02267 1.72239 A28 1.71637 0.00019 0.00000 0.01649 0.01672 1.73309 A29 1.66277 -0.00130 0.00000 -0.02527 -0.02523 1.63754 A30 2.09365 -0.00069 0.00000 -0.01175 -0.01218 2.08147 A31 2.09893 -0.00030 0.00000 0.00089 0.00112 2.10005 A32 2.01375 0.00020 0.00000 0.00478 0.00488 2.01864 A33 2.09466 0.00001 0.00000 -0.00358 -0.00385 2.09081 A34 2.06402 -0.00015 0.00000 0.00353 0.00341 2.06743 A35 2.10602 -0.00008 0.00000 -0.00661 -0.00684 2.09919 A36 1.70045 0.00292 0.00000 0.02241 0.02228 1.72273 A37 1.71620 0.00019 0.00000 0.01635 0.01658 1.73277 A38 1.66368 -0.00130 0.00000 -0.02564 -0.02559 1.63809 A39 2.09355 -0.00069 0.00000 -0.01166 -0.01208 2.08147 A40 2.09854 -0.00030 0.00000 0.00106 0.00130 2.09984 A41 2.01363 0.00020 0.00000 0.00486 0.00497 2.01860 A42 1.92194 -0.00001 0.00000 -0.00741 -0.00716 1.91478 A43 1.87871 0.00009 0.00000 -0.00035 -0.00038 1.87833 A44 1.96752 -0.00039 0.00000 -0.00012 -0.00030 1.96723 A45 1.84409 -0.00013 0.00000 -0.00038 -0.00044 1.84365 A46 1.93723 0.00030 0.00000 0.01025 0.01011 1.94735 A47 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A48 2.15164 0.00000 0.00000 0.00512 0.00495 2.15659 A49 1.96755 -0.00039 0.00000 -0.00011 -0.00029 1.96726 A50 1.92208 -0.00001 0.00000 -0.00742 -0.00717 1.91491 A51 1.87852 0.00009 0.00000 -0.00031 -0.00035 1.87817 A52 1.93719 0.00030 0.00000 0.01025 0.01011 1.94730 A53 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90708 A54 1.84415 -0.00013 0.00000 -0.00041 -0.00047 1.84368 A55 2.15103 0.00000 0.00000 0.00524 0.00506 2.15609 D1 0.04843 0.00057 0.00000 0.02703 0.02705 0.07548 D2 2.70304 -0.00289 0.00000 -0.01031 -0.01084 2.69220 D3 -1.94266 0.00021 0.00000 0.01919 0.01911 -1.92355 D4 -0.07757 -0.00103 0.00000 -0.04311 -0.04328 -0.12085 D5 1.98528 -0.00028 0.00000 -0.02244 -0.02246 1.96282 D6 -2.14114 -0.00279 0.00000 -0.06259 -0.06265 -2.20379 D7 2.54595 -0.00262 0.00000 -0.01948 -0.01935 2.52661 D8 -0.00197 0.00001 0.00000 0.00136 0.00134 -0.00063 D9 -1.78621 -0.00052 0.00000 0.01351 0.01347 -1.77274 D10 0.00033 0.00000 0.00000 -0.00026 -0.00026 0.00007 D11 -2.54760 0.00263 0.00000 0.02058 0.02043 -2.52717 D12 1.95135 0.00210 0.00000 0.03273 0.03255 1.98391 D13 -1.95107 -0.00210 0.00000 -0.03296 -0.03278 -1.98384 D14 1.78419 0.00053 0.00000 -0.01212 -0.01208 1.77210 D15 -0.00005 0.00000 0.00000 0.00003 0.00004 -0.00001 D16 -2.70161 0.00289 0.00000 0.00941 0.00991 -2.69169 D17 -0.04896 -0.00057 0.00000 -0.02662 -0.02664 -0.07560 D18 1.94283 -0.00021 0.00000 -0.01920 -0.01913 1.92370 D19 1.29053 -0.00100 0.00000 -0.02574 -0.02578 1.26474 D20 -0.83646 -0.00107 0.00000 -0.02329 -0.02352 -0.85998 D21 -2.87244 -0.00103 0.00000 -0.02579 -0.02593 -2.89837 D22 -0.99975 0.00104 0.00000 0.01175 0.01160 -0.98815 D23 -3.12674 0.00097 0.00000 0.01419 0.01386 -3.11287 D24 1.12047 0.00101 0.00000 0.01169 0.01146 1.13193 D25 -3.01404 0.00119 0.00000 0.00075 0.00083 -3.01321 D26 1.14216 0.00112 0.00000 0.00320 0.00309 1.14525 D27 -0.89382 0.00116 0.00000 0.00070 0.00068 -0.89314 D28 3.01396 -0.00119 0.00000 -0.00078 -0.00087 3.01309 D29 -1.14227 -0.00112 0.00000 -0.00320 -0.00309 -1.14537 D30 0.89367 -0.00115 0.00000 -0.00070 -0.00068 0.89299 D31 0.99974 -0.00105 0.00000 -0.01181 -0.01167 0.98808 D32 3.12669 -0.00098 0.00000 -0.01423 -0.01390 3.11280 D33 -1.12055 -0.00101 0.00000 -0.01172 -0.01149 -1.13203 D34 -1.29053 0.00100 0.00000 0.02566 0.02571 -1.26482 D35 0.83643 0.00107 0.00000 0.02324 0.02348 0.85991 D36 2.87237 0.00103 0.00000 0.02575 0.02589 2.89826 D37 0.07777 0.00103 0.00000 0.04295 0.04312 0.12089 D38 -1.98504 0.00028 0.00000 0.02226 0.02228 -1.96276 D39 2.14130 0.00278 0.00000 0.06246 0.06252 2.20382 D40 -0.47024 -0.00106 0.00000 -0.01266 -0.01270 -0.48294 D41 -1.57201 -0.00082 0.00000 -0.00364 -0.00361 -1.57562 D42 1.57189 0.00082 0.00000 0.00366 0.00364 1.57552 D43 0.47011 0.00106 0.00000 0.01268 0.01273 0.48284 D44 -2.59071 -0.00012 0.00000 -0.00453 -0.00456 -2.59528 D45 2.59070 0.00012 0.00000 0.00449 0.00452 2.59522 D46 -1.23188 -0.00048 0.00000 -0.02842 -0.02842 -1.26029 D47 0.48435 -0.00060 0.00000 -0.03152 -0.03150 0.45285 D48 1.23079 0.00048 0.00000 0.02862 0.02863 1.25942 D49 -0.48504 0.00060 0.00000 0.03173 0.03172 -0.45332 D50 1.78825 0.00026 0.00000 -0.02892 -0.02890 1.75935 D51 -0.02857 -0.00160 0.00000 -0.05952 -0.05933 -0.08791 D52 -2.74024 0.00045 0.00000 -0.04451 -0.04449 -2.78473 D53 -1.14824 0.00144 0.00000 0.00808 0.00819 -1.14004 D54 -2.96506 -0.00042 0.00000 -0.02252 -0.02224 -2.98730 D55 0.60645 0.00163 0.00000 -0.00751 -0.00739 0.59906 D56 0.00007 0.00000 0.00000 -0.00015 -0.00015 -0.00008 D57 -2.93756 0.00118 0.00000 0.03689 0.03705 -2.90051 D58 2.93793 -0.00118 0.00000 -0.03728 -0.03743 2.90050 D59 0.00030 0.00000 0.00000 -0.00024 -0.00024 0.00006 D60 -0.97345 0.00100 0.00000 0.01200 0.01191 -0.96154 D61 -2.97563 0.00111 0.00000 0.01648 0.01633 -2.95930 D62 1.20042 0.00110 0.00000 0.01969 0.01947 1.21989 D63 -2.74896 -0.00158 0.00000 0.00050 0.00051 -2.74845 D64 1.53204 -0.00147 0.00000 0.00498 0.00493 1.53698 D65 -0.57509 -0.00147 0.00000 0.00819 0.00807 -0.56702 D66 0.80381 0.00059 0.00000 0.01872 0.01884 0.82265 D67 -1.19837 0.00070 0.00000 0.02320 0.02326 -1.17511 D68 2.97768 0.00070 0.00000 0.02641 0.02640 3.00408 D69 1.14873 -0.00144 0.00000 -0.00821 -0.00832 1.14041 D70 2.96578 0.00042 0.00000 0.02200 0.02172 2.98750 D71 -0.60739 -0.00163 0.00000 0.00801 0.00789 -0.59950 D72 -1.78752 -0.00026 0.00000 0.02870 0.02869 -1.75883 D73 0.02953 0.00160 0.00000 0.05891 0.05873 0.08826 D74 2.73955 -0.00045 0.00000 0.04492 0.04490 2.78445 D75 -1.20001 -0.00110 0.00000 -0.01967 -0.01945 -1.21946 D76 0.97392 -0.00100 0.00000 -0.01198 -0.01190 0.96203 D77 2.97615 -0.00111 0.00000 -0.01648 -0.01634 2.95982 D78 0.57683 0.00147 0.00000 -0.00882 -0.00870 0.56814 D79 2.75077 0.00157 0.00000 -0.00112 -0.00114 2.74963 D80 -1.53019 0.00147 0.00000 -0.00563 -0.00558 -1.53577 D81 -2.97751 -0.00069 0.00000 -0.02607 -0.02606 -3.00356 D82 -0.80357 -0.00059 0.00000 -0.01838 -0.01850 -0.82207 D83 1.19866 -0.00070 0.00000 -0.02288 -0.02294 1.17572 D84 1.74778 0.00017 0.00000 0.02720 0.02723 1.77501 D85 -2.51136 0.00020 0.00000 0.02295 0.02306 -2.48830 D86 -0.44342 0.00046 0.00000 0.02536 0.02558 -0.41783 D87 -0.00101 0.00000 0.00000 0.00033 0.00033 -0.00068 D88 -2.16664 0.00007 0.00000 0.00233 0.00224 -2.16440 D89 2.08835 -0.00003 0.00000 -0.00173 -0.00177 2.08658 D90 2.16446 -0.00007 0.00000 -0.00167 -0.00158 2.16288 D91 -0.00117 0.00000 0.00000 0.00033 0.00034 -0.00084 D92 -2.02937 -0.00011 0.00000 -0.00372 -0.00368 -2.03305 D93 -2.09059 0.00004 0.00000 0.00243 0.00248 -2.08811 D94 2.02697 0.00011 0.00000 0.00443 0.00439 2.03136 D95 -0.00123 0.00000 0.00000 0.00038 0.00038 -0.00086 D96 -1.74627 -0.00017 0.00000 -0.02770 -0.02774 -1.77401 D97 0.44503 -0.00046 0.00000 -0.02586 -0.02608 0.41895 D98 2.51299 -0.00020 0.00000 -0.02348 -0.02359 2.48940 Item Value Threshold Converged? Maximum Force 0.005777 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 0.118480 0.001800 NO RMS Displacement 0.027534 0.001200 NO Predicted change in Energy=-1.625678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.797527 -1.148788 -0.232451 2 6 0 0.731540 0.694466 -1.002255 3 1 0 0.455585 1.352570 -1.808858 4 6 0 0.731308 -0.693285 -1.003427 5 1 0 0.454664 -1.350081 -1.810851 6 8 0 1.798019 1.148245 -0.230547 7 6 0 2.415229 -0.000861 0.342052 8 1 0 2.263283 -0.001740 1.429262 9 1 0 3.488881 -0.000908 0.109445 10 6 0 -2.111859 -0.702418 -0.658975 11 1 0 -2.677646 -1.242403 -1.415684 12 6 0 -1.170623 -1.363870 0.114137 13 1 0 -1.062543 -2.442845 0.013684 14 6 0 -2.111198 0.704629 -0.658069 15 1 0 -2.676415 1.246125 -1.414123 16 6 0 -1.169240 1.364107 0.115877 17 1 0 -1.060215 2.443132 0.016996 18 6 0 -0.721285 -0.780106 1.437534 19 1 0 0.261843 -1.183367 1.704489 20 1 0 -1.410625 -1.143175 2.212435 21 6 0 -0.721006 0.778149 1.438700 22 1 0 0.262059 1.180609 1.707087 23 1 0 -1.410879 1.140298 2.213554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.264180 0.000000 3 H 3.246946 1.076968 0.000000 4 C 1.392376 1.387751 2.215911 0.000000 5 H 2.082102 2.216001 2.702651 1.076962 0.000000 6 O 2.297034 1.392417 2.082053 2.264166 3.247090 7 C 1.424551 2.263945 3.209111 2.263925 3.209237 8 H 2.072181 2.956892 3.948082 2.956883 3.948095 9 H 2.072486 3.053253 3.835711 3.053208 3.835920 10 C 3.957836 3.186540 3.483815 2.863970 2.886749 11 H 4.629900 3.942707 4.087249 3.477421 3.158974 12 C 2.996047 3.016837 3.704255 2.305640 2.519390 13 H 3.148835 3.754142 4.475661 2.704326 2.612466 14 C 4.346773 2.863517 2.886610 3.186421 3.483445 15 H 5.210384 3.476797 3.158570 3.942405 4.086726 16 C 3.903547 2.304692 2.518887 3.016254 3.703533 17 H 4.596825 2.703163 2.611651 3.753389 4.474857 18 C 3.044534 3.199630 4.058619 2.841805 3.501390 19 H 2.472096 3.327662 4.337294 2.791664 3.524569 20 H 4.033575 4.277852 5.087462 3.889993 4.439475 21 C 3.584528 2.841682 3.501565 3.199738 4.058466 22 H 3.397876 2.792362 3.525464 3.328448 4.337900 23 H 4.638612 3.889750 4.439431 4.277845 5.087049 6 7 8 9 10 6 O 0.000000 7 C 1.424522 0.000000 8 H 2.072173 1.097777 0.000000 9 H 2.072477 1.098560 1.801113 0.000000 10 C 4.346912 4.689217 4.898320 5.696566 0.000000 11 H 5.210693 5.528874 5.834873 6.472510 1.088259 12 C 3.904147 3.842925 3.921308 4.854757 1.386055 13 H 4.597650 4.262160 4.361648 5.166013 2.140705 14 C 3.957467 4.688976 4.898162 5.696292 1.407047 15 H 4.629361 5.528468 5.834605 6.472034 2.164668 16 C 2.995202 3.842228 3.920808 4.854009 2.399885 17 H 3.147620 4.261159 4.360909 5.164896 3.384874 18 C 3.584400 3.412481 3.084407 4.482908 2.516959 19 H 3.397148 2.809204 2.340460 3.788951 3.384041 20 H 4.638336 4.409124 3.926045 5.452751 2.988476 21 C 3.044478 3.412545 3.084525 4.482967 2.920067 22 H 2.472781 2.809864 2.340947 3.789568 3.844415 23 H 4.033698 4.409520 3.926682 5.453189 3.484020 11 12 13 14 15 11 H 0.000000 12 C 2.150867 0.000000 13 H 2.468342 1.089017 0.000000 14 C 2.164666 2.399932 3.384896 0.000000 15 H 2.488529 3.378618 4.272202 1.088258 0.000000 16 C 3.378589 2.727978 3.809817 1.386069 2.150905 17 H 4.272215 3.809841 4.885978 2.140717 2.468406 18 C 3.490261 1.514617 2.215515 2.920248 4.007504 19 H 4.287139 2.147966 2.489800 3.844155 4.925599 20 H 3.844273 2.123478 2.577752 3.484964 4.523593 21 C 4.007316 2.558294 3.538661 2.516839 3.490161 22 H 4.925907 3.326326 4.213265 3.384209 4.287292 23 H 4.522536 3.276603 4.218966 2.987720 3.843542 16 17 18 19 20 16 C 0.000000 17 H 1.089017 0.000000 18 C 2.558338 3.538653 0.000000 19 H 3.325855 4.212714 1.095638 0.000000 20 H 3.277237 4.219517 1.098853 1.748362 0.000000 21 C 1.514636 2.215507 1.558256 2.210018 2.183054 22 H 2.148078 2.489735 2.209984 2.363977 2.907442 23 H 2.123377 2.577830 2.183048 2.908017 2.283473 21 22 23 21 C 0.000000 22 H 1.095638 0.000000 23 H 1.098852 1.748387 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 8 0 1.792562 -1.148547 -0.183117 2 6 0 0.747732 0.694224 -0.982515 3 1 0 0.493840 1.351969 -1.796621 4 6 0 0.747761 -0.693528 -0.983154 5 1 0 0.493421 -1.350682 -1.797590 6 8 0 1.792622 1.148486 -0.182093 7 6 0 2.394124 -0.000292 0.407625 8 1 0 2.212488 -0.000781 1.490271 9 1 0 3.473739 -0.000239 0.204482 10 6 0 -2.103764 -0.703028 -0.716619 11 1 0 -2.648546 -1.243403 -1.488315 12 6 0 -1.183924 -1.364019 0.082214 13 1 0 -1.072958 -2.443013 -0.014826 14 6 0 -2.103361 0.704019 -0.716240 15 1 0 -2.647769 1.245125 -1.487686 16 6 0 -1.183040 1.363959 0.082932 17 1 0 -1.071529 2.442965 -0.013347 18 6 0 -0.771060 -0.779669 1.417183 19 1 0 0.204462 -1.182654 1.711093 20 1 0 -1.481283 -1.142561 2.173073 21 6 0 -0.771070 0.778588 1.417751 22 1 0 0.204217 1.181323 1.712779 23 1 0 -1.481946 1.140912 2.173299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097605 1.0248374 0.9594217 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1227088844 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Exo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000164 0.005306 -0.000050 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488545931 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001354309 0.000040516 -0.000357674 2 6 -0.000541483 0.001382330 0.001114816 3 1 0.000287859 -0.000357348 -0.000556103 4 6 -0.000538368 -0.001386787 0.001112884 5 1 0.000293362 0.000358481 -0.000552981 6 8 0.001359851 -0.000040744 -0.000359192 7 6 0.000132572 -0.000000874 -0.000641030 8 1 0.000257103 -0.000000805 0.000347616 9 1 0.000049966 -0.000000993 0.000216668 10 6 -0.001319102 0.000251331 0.000002332 11 1 -0.000001654 0.000008917 -0.000053714 12 6 0.000996689 -0.000054664 -0.000519461 13 1 -0.000297355 -0.000082071 0.000329853 14 6 -0.001330153 -0.000253715 -0.000008525 15 1 -0.000002354 -0.000008996 -0.000053058 16 6 0.001001835 0.000065690 -0.000513779 17 1 -0.000301484 0.000082865 0.000331741 18 6 -0.000472375 0.000034574 0.000446485 19 1 -0.000233444 -0.000223113 -0.000408656 20 1 0.000003371 0.000012182 0.000040920 21 6 -0.000472534 -0.000038782 0.000453645 22 1 -0.000233614 0.000224903 -0.000416143 23 1 0.000007004 -0.000012897 0.000043358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386787 RMS 0.000545703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021778 RMS 0.000249733 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01493 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02354 0.02509 Eigenvalues --- 0.02903 0.03108 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04287 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05473 0.06222 0.06463 Eigenvalues --- 0.08233 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15485 0.16227 Eigenvalues --- 0.16913 0.18888 0.23044 0.23906 0.25521 Eigenvalues --- 0.26043 0.27575 0.28251 0.29814 0.30385 Eigenvalues --- 0.30983 0.32069 0.33290 0.33977 0.35163 Eigenvalues --- 0.35186 0.36041 0.36145 0.38801 0.38926 Eigenvalues --- 0.40700 0.40978 0.43199 Eigenvectors required to have negative eigenvalues: R6 R8 D11 D7 D2 1 0.55833 0.55793 -0.18000 0.17988 0.14542 D16 R4 D14 D9 D55 1 -0.14537 -0.13256 -0.11203 0.11186 -0.10532 RFO step: Lambda0=3.228926342D-06 Lambda=-2.25294228D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00859735 RMS(Int)= 0.00007676 Iteration 2 RMS(Cart)= 0.00006870 RMS(Int)= 0.00004354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63121 0.00053 0.00000 0.00115 0.00122 2.63243 R2 2.69201 -0.00013 0.00000 0.00076 0.00072 2.69273 R3 2.03518 0.00012 0.00000 0.00056 0.00056 2.03573 R4 2.62247 0.00090 0.00000 0.00196 0.00204 2.62451 R5 2.63129 0.00053 0.00000 0.00093 0.00099 2.63228 R6 4.35524 0.00064 0.00000 0.02489 0.02492 4.38015 R7 2.03516 0.00012 0.00000 0.00060 0.00060 2.03577 R8 4.35703 0.00064 0.00000 0.02218 0.02220 4.37923 R9 2.69196 -0.00013 0.00000 0.00085 0.00082 2.69277 R10 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R11 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R12 4.42283 0.00052 0.00000 0.00050 0.00048 4.42331 R13 4.42375 0.00052 0.00000 -0.00043 -0.00045 4.42330 R14 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R15 2.61926 0.00101 0.00000 0.00051 0.00051 2.61977 R16 2.65893 -0.00009 0.00000 0.00191 0.00190 2.66083 R17 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R18 2.86221 0.00009 0.00000 0.00079 0.00076 2.86297 R19 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R20 2.61929 0.00102 0.00000 0.00040 0.00040 2.61969 R21 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R22 2.86225 0.00009 0.00000 0.00069 0.00066 2.86291 R23 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07020 R24 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R25 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R26 2.07046 0.00016 0.00000 -0.00019 -0.00023 2.07022 R27 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 A1 1.86683 -0.00004 0.00000 -0.00113 -0.00135 1.86548 A2 2.22736 -0.00024 0.00000 -0.00776 -0.00776 2.21960 A3 1.99566 0.00010 0.00000 -0.00065 -0.00070 1.99496 A4 1.54528 0.00016 0.00000 -0.00046 -0.00051 1.54477 A5 1.90338 -0.00017 0.00000 -0.00070 -0.00081 1.90258 A6 1.86589 -0.00010 0.00000 -0.00171 -0.00171 1.86418 A7 1.84223 0.00054 0.00000 0.01949 0.01952 1.86175 A8 1.90344 -0.00017 0.00000 -0.00090 -0.00102 1.90242 A9 1.99580 0.00010 0.00000 -0.00091 -0.00098 1.99482 A10 1.84225 0.00054 0.00000 0.01957 0.01961 1.86186 A11 2.22753 -0.00024 0.00000 -0.00816 -0.00816 2.21937 A12 1.86562 -0.00010 0.00000 -0.00119 -0.00119 1.86443 A13 1.54492 0.00016 0.00000 0.00036 0.00032 1.54524 A14 1.86685 -0.00004 0.00000 -0.00118 -0.00140 1.86545 A15 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87364 A16 1.91638 -0.00023 0.00000 0.00264 0.00275 1.91912 A17 1.91596 -0.00005 0.00000 -0.00019 -0.00015 1.91581 A18 1.91640 -0.00023 0.00000 0.00257 0.00269 1.91909 A19 1.91599 -0.00005 0.00000 -0.00025 -0.00022 1.91577 A20 1.92301 0.00018 0.00000 -0.00305 -0.00311 1.91990 A21 1.80825 0.00013 0.00000 0.01438 0.01434 1.82259 A22 1.80849 0.00013 0.00000 0.01415 0.01411 1.82260 A23 1.05870 -0.00018 0.00000 0.00260 0.00259 1.06129 A24 2.09914 0.00007 0.00000 0.00013 0.00013 2.09928 A25 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09017 A26 2.06751 -0.00010 0.00000 0.00018 0.00018 2.06770 A27 1.72239 0.00058 0.00000 0.00466 0.00468 1.72707 A28 1.73309 0.00002 0.00000 0.00629 0.00628 1.73937 A29 1.63754 -0.00025 0.00000 -0.00330 -0.00332 1.63422 A30 2.08147 -0.00005 0.00000 -0.00070 -0.00073 2.08073 A31 2.10005 -0.00011 0.00000 -0.00076 -0.00077 2.09929 A32 2.01864 0.00000 0.00000 -0.00189 -0.00188 2.01675 A33 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09015 A34 2.06743 -0.00011 0.00000 0.00036 0.00035 2.06778 A35 2.09919 0.00008 0.00000 0.00005 0.00005 2.09924 A36 1.72273 0.00058 0.00000 0.00411 0.00413 1.72685 A37 1.73277 0.00002 0.00000 0.00642 0.00642 1.73919 A38 1.63809 -0.00025 0.00000 -0.00400 -0.00402 1.63407 A39 2.08147 -0.00005 0.00000 -0.00065 -0.00068 2.08078 A40 2.09984 -0.00011 0.00000 -0.00044 -0.00045 2.09940 A41 2.01860 0.00000 0.00000 -0.00178 -0.00176 2.01683 A42 1.91478 0.00000 0.00000 -0.00490 -0.00493 1.90985 A43 1.87833 -0.00003 0.00000 0.00150 0.00152 1.87984 A44 1.96723 0.00007 0.00000 0.00053 0.00054 1.96776 A45 1.84365 0.00003 0.00000 0.00032 0.00033 1.84397 A46 1.94735 -0.00006 0.00000 0.00251 0.00251 1.94986 A47 1.90709 0.00000 0.00000 0.00005 0.00003 1.90713 A48 2.15659 0.00021 0.00000 -0.00181 -0.00183 2.15476 A49 1.96726 0.00007 0.00000 0.00048 0.00049 1.96774 A50 1.91491 0.00000 0.00000 -0.00501 -0.00503 1.90988 A51 1.87817 -0.00003 0.00000 0.00169 0.00171 1.87988 A52 1.94730 -0.00006 0.00000 0.00256 0.00256 1.94986 A53 1.90708 0.00000 0.00000 0.00005 0.00003 1.90712 A54 1.84368 0.00003 0.00000 0.00024 0.00025 1.84393 A55 2.15609 0.00021 0.00000 -0.00127 -0.00130 2.15478 D1 0.07548 0.00013 0.00000 0.02424 0.02424 0.09973 D2 2.69220 -0.00041 0.00000 0.00657 0.00653 2.69873 D3 -1.92355 0.00006 0.00000 0.01611 0.01605 -1.90750 D4 -0.12085 -0.00025 0.00000 -0.03855 -0.03857 -0.15942 D5 1.96282 -0.00043 0.00000 -0.03495 -0.03491 1.92791 D6 -2.20379 -0.00038 0.00000 -0.03716 -0.03711 -2.24090 D7 2.52661 -0.00050 0.00000 -0.01600 -0.01600 2.51061 D8 -0.00063 0.00000 0.00000 0.00138 0.00138 0.00075 D9 -1.77274 -0.00001 0.00000 0.00572 0.00573 -1.76701 D10 0.00007 0.00000 0.00000 -0.00025 -0.00025 -0.00018 D11 -2.52717 0.00051 0.00000 0.01713 0.01713 -2.51004 D12 1.98391 0.00049 0.00000 0.02147 0.02148 2.00539 D13 -1.98384 -0.00049 0.00000 -0.02170 -0.02171 -2.00556 D14 1.77210 0.00001 0.00000 -0.00432 -0.00434 1.76777 D15 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D16 -2.69169 0.00041 0.00000 -0.00761 -0.00758 -2.69927 D17 -0.07560 -0.00014 0.00000 -0.02384 -0.02385 -0.09945 D18 1.92370 -0.00006 0.00000 -0.01626 -0.01620 1.90750 D19 1.26474 -0.00010 0.00000 -0.00700 -0.00700 1.25774 D20 -0.85998 -0.00023 0.00000 -0.00931 -0.00933 -0.86931 D21 -2.89837 -0.00018 0.00000 -0.00763 -0.00764 -2.90601 D22 -0.98815 0.00011 0.00000 0.00181 0.00181 -0.98633 D23 -3.11287 -0.00001 0.00000 -0.00049 -0.00051 -3.11338 D24 1.13193 0.00004 0.00000 0.00118 0.00117 1.13310 D25 -3.01321 0.00010 0.00000 -0.00585 -0.00583 -3.01904 D26 1.14525 -0.00002 0.00000 -0.00815 -0.00816 1.13709 D27 -0.89314 0.00003 0.00000 -0.00648 -0.00647 -0.89961 D28 3.01309 -0.00010 0.00000 0.00594 0.00593 3.01902 D29 -1.14537 0.00002 0.00000 0.00832 0.00832 -1.13705 D30 0.89299 -0.00003 0.00000 0.00665 0.00665 0.89964 D31 0.98808 -0.00011 0.00000 -0.00176 -0.00176 0.98632 D32 3.11280 0.00001 0.00000 0.00062 0.00063 3.11343 D33 -1.13203 -0.00004 0.00000 -0.00105 -0.00104 -1.13307 D34 -1.26482 0.00010 0.00000 0.00707 0.00707 -1.25774 D35 0.85991 0.00022 0.00000 0.00944 0.00947 0.86937 D36 2.89826 0.00017 0.00000 0.00778 0.00779 2.90606 D37 0.12089 0.00025 0.00000 0.03840 0.03842 0.15931 D38 -1.96276 0.00043 0.00000 0.03476 0.03472 -1.92804 D39 2.20382 0.00038 0.00000 0.03706 0.03700 2.24082 D40 -0.48294 -0.00017 0.00000 0.00296 0.00310 -0.47984 D41 -1.57562 -0.00002 0.00000 -0.00394 -0.00394 -1.57956 D42 1.57552 0.00002 0.00000 0.00405 0.00405 1.57958 D43 0.48284 0.00017 0.00000 -0.00285 -0.00298 0.47986 D44 -2.59528 -0.00007 0.00000 0.00345 0.00351 -2.59176 D45 2.59522 0.00007 0.00000 -0.00346 -0.00352 2.59170 D46 -1.26029 -0.00019 0.00000 -0.01572 -0.01574 -1.27603 D47 0.45285 -0.00014 0.00000 -0.00656 -0.00654 0.44631 D48 1.25942 0.00019 0.00000 0.01667 0.01669 1.27611 D49 -0.45332 0.00014 0.00000 0.00713 0.00711 -0.44622 D50 1.75935 0.00012 0.00000 -0.00041 -0.00040 1.75894 D51 -0.08791 -0.00025 0.00000 -0.01058 -0.01058 -0.09849 D52 -2.78473 0.00015 0.00000 -0.00163 -0.00164 -2.78637 D53 -1.14004 0.00022 0.00000 0.00115 0.00116 -1.13888 D54 -2.98730 -0.00015 0.00000 -0.00902 -0.00902 -2.99632 D55 0.59906 0.00025 0.00000 -0.00007 -0.00008 0.59899 D56 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D57 -2.90051 0.00009 0.00000 0.00116 0.00116 -2.89935 D58 2.90050 -0.00009 0.00000 -0.00141 -0.00141 2.89909 D59 0.00006 0.00000 0.00000 -0.00028 -0.00028 -0.00021 D60 -0.96154 0.00025 0.00000 0.00305 0.00307 -0.95847 D61 -2.95930 0.00023 0.00000 0.00438 0.00439 -2.95491 D62 1.21989 0.00022 0.00000 0.00298 0.00299 1.22288 D63 -2.74845 -0.00026 0.00000 -0.00025 -0.00024 -2.74869 D64 1.53698 -0.00027 0.00000 0.00108 0.00108 1.53805 D65 -0.56702 -0.00029 0.00000 -0.00032 -0.00032 -0.56734 D66 0.82265 0.00014 0.00000 0.00811 0.00812 0.83077 D67 -1.17511 0.00013 0.00000 0.00944 0.00944 -1.16567 D68 3.00408 0.00011 0.00000 0.00804 0.00804 3.01212 D69 1.14041 -0.00022 0.00000 -0.00142 -0.00143 1.13898 D70 2.98750 0.00015 0.00000 0.00859 0.00858 2.99608 D71 -0.59950 -0.00025 0.00000 0.00089 0.00090 -0.59860 D72 -1.75883 -0.00012 0.00000 -0.00019 -0.00019 -1.75902 D73 0.08826 0.00025 0.00000 0.00982 0.00982 0.09808 D74 2.78445 -0.00015 0.00000 0.00213 0.00213 2.78658 D75 -1.21946 -0.00022 0.00000 -0.00343 -0.00344 -1.22290 D76 0.96203 -0.00025 0.00000 -0.00355 -0.00357 0.95846 D77 2.95982 -0.00023 0.00000 -0.00492 -0.00493 2.95488 D78 0.56814 0.00029 0.00000 -0.00114 -0.00114 0.56700 D79 2.74963 0.00025 0.00000 -0.00126 -0.00127 2.74836 D80 -1.53577 0.00027 0.00000 -0.00263 -0.00264 -1.53840 D81 -3.00356 -0.00011 0.00000 -0.00831 -0.00831 -3.01187 D82 -0.82207 -0.00014 0.00000 -0.00843 -0.00844 -0.83051 D83 1.17572 -0.00013 0.00000 -0.00980 -0.00980 1.16592 D84 1.77501 0.00016 0.00000 0.00434 0.00431 1.77932 D85 -2.48830 0.00013 0.00000 0.00390 0.00388 -2.48442 D86 -0.41783 0.00011 0.00000 0.00549 0.00546 -0.41237 D87 -0.00068 0.00000 0.00000 0.00083 0.00083 0.00016 D88 -2.16440 0.00000 0.00000 0.00512 0.00515 -2.15924 D89 2.08658 0.00000 0.00000 0.00330 0.00332 2.08990 D90 2.16288 0.00000 0.00000 -0.00332 -0.00335 2.15954 D91 -0.00084 0.00000 0.00000 0.00097 0.00097 0.00013 D92 -2.03305 0.00000 0.00000 -0.00085 -0.00086 -2.03391 D93 -2.08811 0.00000 0.00000 -0.00143 -0.00144 -2.08955 D94 2.03136 0.00000 0.00000 0.00286 0.00288 2.03423 D95 -0.00086 0.00000 0.00000 0.00104 0.00104 0.00019 D96 -1.77401 -0.00016 0.00000 -0.00556 -0.00552 -1.77953 D97 0.41895 -0.00011 0.00000 -0.00681 -0.00678 0.41216 D98 2.48940 -0.00013 0.00000 -0.00524 -0.00522 2.48418 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.043627 0.001800 NO RMS Displacement 0.008584 0.001200 NO Predicted change in Energy=-1.129185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.820436 -1.148442 -0.249126 2 6 0 0.740234 0.694877 -1.000447 3 1 0 0.461028 1.346458 -1.811607 4 6 0 0.739676 -0.693954 -1.001394 5 1 0 0.460501 -1.344023 -1.813801 6 8 0 1.821105 1.147649 -0.247453 7 6 0 2.426983 -0.001014 0.339045 8 1 0 2.256794 -0.001735 1.424509 9 1 0 3.504569 -0.001150 0.127806 10 6 0 -2.119219 -0.702955 -0.656658 11 1 0 -2.684914 -1.242383 -1.413908 12 6 0 -1.176895 -1.364674 0.115381 13 1 0 -1.075308 -2.444811 0.020172 14 6 0 -2.118809 0.705097 -0.655595 15 1 0 -2.684161 1.245987 -1.412064 16 6 0 -1.176338 1.365188 0.117582 17 1 0 -1.073980 2.445377 0.023840 18 6 0 -0.726587 -0.780085 1.438544 19 1 0 0.256684 -1.185954 1.700417 20 1 0 -1.413703 -1.143163 2.215500 21 6 0 -0.726153 0.778340 1.439749 22 1 0 0.257386 1.183263 1.702119 23 1 0 -1.412927 1.140592 2.217402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.264761 0.000000 3 H 3.242508 1.077262 0.000000 4 C 1.393021 1.388831 2.213000 0.000000 5 H 2.082278 2.212896 2.690482 1.077281 0.000000 6 O 2.296091 1.392941 2.082285 2.264821 3.242394 7 C 1.424933 2.263543 3.210291 2.263614 3.210214 8 H 2.075186 2.943744 3.938888 2.943776 3.938916 9 H 2.072356 3.065771 3.852338 3.065893 3.852206 10 C 3.985652 3.201343 3.491658 2.879620 2.899122 11 H 4.654430 3.956711 4.093557 3.492672 3.172362 12 C 3.027146 3.026914 3.707602 2.317390 2.530462 13 H 3.184089 3.767691 4.482127 2.720894 2.633231 14 C 4.372468 2.879784 2.898838 3.201228 3.491873 15 H 5.232313 3.492797 3.172056 3.956600 4.093708 16 C 3.928545 2.317877 2.530432 3.027092 3.708006 17 H 4.622519 2.721174 2.633009 3.767738 4.482311 18 C 3.077538 3.205581 4.061538 2.847919 3.507842 19 H 2.499488 3.326561 4.334648 2.788391 3.523671 20 H 4.066210 4.284875 5.092192 3.897081 4.448400 21 C 3.612465 2.848125 3.507630 3.205539 4.061793 22 H 3.418673 2.788463 3.523403 3.326489 4.334758 23 H 4.666697 3.897347 4.448258 4.284846 5.092509 6 7 8 9 10 6 O 0.000000 7 C 1.424955 0.000000 8 H 2.075178 1.098724 0.000000 9 H 2.072344 1.098095 1.799550 0.000000 10 C 4.372452 4.706602 4.896167 5.721442 0.000000 11 H 5.232310 5.544847 5.832348 6.498248 1.088311 12 C 3.928285 3.859732 3.919393 4.876008 1.386323 13 H 4.622402 4.282507 4.363907 5.192141 2.140540 14 C 3.985644 4.706605 4.896156 5.721441 1.408052 15 H 4.654397 5.544835 5.832323 6.498225 2.165219 16 C 3.027415 3.859985 3.919558 4.876256 2.401184 17 H 3.184213 4.282631 4.363975 5.192245 3.386384 18 C 3.612406 3.429410 3.083275 4.497494 2.516991 19 H 3.418671 2.822696 2.340713 3.798107 3.381421 20 H 4.666685 4.424529 3.924420 5.463704 2.990122 21 C 3.077591 3.429463 3.083297 4.497534 2.920580 22 H 2.499464 2.822700 2.340709 3.798090 3.843163 23 H 4.066267 4.424522 3.924339 5.463675 3.486794 11 12 13 14 15 11 H 0.000000 12 C 2.151232 0.000000 13 H 2.468451 1.089073 0.000000 14 C 2.165223 2.401158 3.386366 0.000000 15 H 2.488370 3.379422 4.273371 1.088315 0.000000 16 C 3.379451 2.729864 3.812583 1.386281 2.151175 17 H 4.273383 3.812540 4.890189 2.140531 2.468409 18 C 3.490737 1.515019 2.214654 2.920525 4.007871 19 H 4.284297 2.144628 2.486392 3.843155 4.924474 20 H 3.846872 2.125005 2.574541 3.486608 4.525630 21 C 4.007919 2.559224 3.539182 2.517006 3.490748 22 H 4.924481 3.326693 4.215203 3.381385 4.284247 23 H 4.525807 3.278805 4.218639 2.990324 3.847099 16 17 18 19 20 16 C 0.000000 17 H 1.089070 0.000000 18 C 2.559182 3.539163 0.000000 19 H 3.326747 4.215228 1.095504 0.000000 20 H 3.278633 4.218579 1.098916 1.748524 0.000000 21 C 1.514986 2.214677 1.558426 2.211870 2.183275 22 H 2.144626 2.486381 2.211880 2.369218 2.910045 23 H 2.125009 2.574697 2.183273 2.909930 2.283756 21 22 23 21 C 0.000000 22 H 1.095514 0.000000 23 H 1.098921 1.748509 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 8 0 1.813740 -1.148037 -0.186568 2 6 0 0.758225 0.694264 -0.974577 3 1 0 0.505589 1.345035 -1.795044 4 6 0 0.758109 -0.694567 -0.974296 5 1 0 0.505931 -1.345447 -1.794843 6 8 0 1.813675 1.148054 -0.186933 7 6 0 2.400324 0.000108 0.420158 8 1 0 2.194614 0.000295 1.499453 9 1 0 3.484260 0.000135 0.244386 10 6 0 -2.110555 -0.704191 -0.723534 11 1 0 -2.650941 -1.244474 -1.498452 12 6 0 -1.193872 -1.364920 0.079598 13 1 0 -1.088897 -2.445108 -0.011258 14 6 0 -2.110596 0.703861 -0.723721 15 1 0 -2.650984 1.243896 -1.498816 16 6 0 -1.194195 1.364943 0.079369 17 1 0 -1.089135 2.445082 -0.011933 18 6 0 -0.787391 -0.779013 1.416298 19 1 0 0.186879 -1.184330 1.710653 20 1 0 -1.499521 -1.141625 2.170618 21 6 0 -0.787458 0.779413 1.416119 22 1 0 0.186824 1.184888 1.710254 23 1 0 -1.499483 1.142131 2.170497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093548 1.0139523 0.9497411 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6380120526 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Exo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000260 0.002112 -0.000060 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665558 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000159103 0.000157441 0.000210329 2 6 0.000262021 -0.000243761 0.000060353 3 1 -0.000045074 0.000005990 0.000040912 4 6 0.000303445 0.000244699 0.000047707 5 1 -0.000057208 -0.000007211 0.000051346 6 8 0.000168638 -0.000158466 0.000209016 7 6 0.000090343 -0.000001038 -0.000600547 8 1 -0.000195284 0.000000385 -0.000111050 9 1 -0.000070338 -0.000001867 -0.000028819 10 6 0.000051990 -0.000065662 0.000007831 11 1 -0.000015230 -0.000007717 0.000024002 12 6 -0.000366045 0.000051004 -0.000021398 13 1 0.000039533 0.000006895 0.000008100 14 6 0.000028611 0.000062503 0.000005613 15 1 -0.000016835 0.000006935 0.000025649 16 6 -0.000340672 -0.000040743 -0.000031686 17 1 0.000029756 -0.000005251 0.000015286 18 6 0.000000346 0.000012783 0.000010197 19 1 0.000011641 0.000089128 0.000079437 20 1 -0.000023614 0.000003106 -0.000047976 21 6 0.000000840 -0.000015457 0.000020306 22 1 0.000007798 -0.000090216 0.000074398 23 1 -0.000023767 -0.000003478 -0.000049005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600547 RMS 0.000132942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323723 RMS 0.000061980 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02290 0.02364 0.02509 Eigenvalues --- 0.02905 0.03108 0.03306 0.03319 0.03726 Eigenvalues --- 0.04103 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05487 0.06210 0.06462 Eigenvalues --- 0.08227 0.08327 0.08867 0.09323 0.11184 Eigenvalues --- 0.11770 0.12149 0.12713 0.15478 0.16219 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25514 Eigenvalues --- 0.26025 0.27569 0.28224 0.29810 0.30385 Eigenvalues --- 0.30982 0.32066 0.33283 0.33972 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38801 0.38925 Eigenvalues --- 0.40698 0.40971 0.43199 Eigenvectors required to have negative eigenvalues: R6 R8 D7 D11 D16 1 0.56402 0.56275 0.17306 -0.17289 -0.14704 D2 R4 D9 D14 D71 1 0.14685 -0.13293 0.11391 -0.11373 0.10525 RFO step: Lambda0=2.381110460D-06 Lambda=-8.01621638D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187027 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63243 -0.00001 0.00000 -0.00039 -0.00039 2.63203 R2 2.69273 -0.00032 0.00000 -0.00106 -0.00106 2.69168 R3 2.03573 -0.00002 0.00000 0.00008 0.00008 2.03581 R4 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R5 2.63228 -0.00001 0.00000 0.00005 0.00005 2.63233 R6 4.38015 0.00024 0.00000 -0.00428 -0.00428 4.37588 R7 2.03577 -0.00002 0.00000 -0.00003 -0.00003 2.03574 R8 4.37923 0.00024 0.00000 -0.00047 -0.00047 4.37876 R9 2.69277 -0.00032 0.00000 -0.00119 -0.00119 2.69158 R10 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R11 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R12 4.42331 0.00003 0.00000 0.01166 0.01166 4.43497 R13 4.42330 0.00003 0.00000 0.01152 0.01153 4.43483 R14 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R15 2.61977 -0.00007 0.00000 0.00030 0.00030 2.62007 R16 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R17 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R18 2.86297 -0.00004 0.00000 0.00018 0.00018 2.86315 R19 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05658 R20 2.61969 -0.00006 0.00000 0.00055 0.00055 2.62024 R21 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R22 2.86291 -0.00003 0.00000 0.00036 0.00036 2.86327 R23 2.07020 0.00002 0.00000 0.00005 0.00005 2.07025 R24 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R25 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R26 2.07022 0.00002 0.00000 0.00000 0.00000 2.07022 R27 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 A1 1.86548 -0.00006 0.00000 -0.00005 -0.00005 1.86543 A2 2.21960 0.00003 0.00000 -0.00136 -0.00136 2.21824 A3 1.99496 -0.00001 0.00000 -0.00037 -0.00038 1.99458 A4 1.54477 -0.00007 0.00000 0.00036 0.00036 1.54513 A5 1.90258 -0.00002 0.00000 -0.00049 -0.00049 1.90209 A6 1.86418 -0.00001 0.00000 0.00040 0.00040 1.86457 A7 1.86175 0.00011 0.00000 0.00314 0.00314 1.86490 A8 1.90242 -0.00001 0.00000 -0.00004 -0.00004 1.90239 A9 1.99482 -0.00001 0.00000 0.00006 0.00006 1.99488 A10 1.86186 0.00011 0.00000 0.00290 0.00290 1.86476 A11 2.21937 0.00003 0.00000 -0.00067 -0.00067 2.21870 A12 1.86443 -0.00002 0.00000 -0.00049 -0.00049 1.86394 A13 1.54524 -0.00008 0.00000 -0.00101 -0.00101 1.54423 A14 1.86545 -0.00006 0.00000 0.00003 0.00003 1.86548 A15 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A16 1.91912 -0.00013 0.00000 -0.00117 -0.00118 1.91795 A17 1.91581 -0.00001 0.00000 0.00032 0.00032 1.91613 A18 1.91909 -0.00013 0.00000 -0.00104 -0.00104 1.91804 A19 1.91577 -0.00001 0.00000 0.00043 0.00043 1.91620 A20 1.91990 0.00011 0.00000 0.00078 0.00078 1.92068 A21 1.82259 0.00011 0.00000 0.00106 0.00105 1.82364 A22 1.82260 0.00011 0.00000 0.00117 0.00116 1.82376 A23 1.06129 -0.00005 0.00000 -0.00401 -0.00400 1.05729 A24 2.09928 0.00000 0.00000 0.00002 0.00002 2.09930 A25 2.09017 0.00002 0.00000 0.00027 0.00027 2.09044 A26 2.06770 -0.00002 0.00000 -0.00007 -0.00007 2.06762 A27 1.72707 0.00007 0.00000 0.00006 0.00006 1.72713 A28 1.73937 -0.00002 0.00000 0.00039 0.00039 1.73977 A29 1.63422 -0.00006 0.00000 0.00045 0.00045 1.63467 A30 2.08073 -0.00001 0.00000 0.00003 0.00003 2.08077 A31 2.09929 0.00002 0.00000 -0.00013 -0.00013 2.09916 A32 2.01675 -0.00001 0.00000 -0.00030 -0.00030 2.01645 A33 2.09015 0.00002 0.00000 0.00032 0.00032 2.09047 A34 2.06778 -0.00003 0.00000 -0.00037 -0.00037 2.06742 A35 2.09924 0.00001 0.00000 0.00015 0.00015 2.09939 A36 1.72685 0.00007 0.00000 0.00085 0.00085 1.72770 A37 1.73919 -0.00002 0.00000 0.00056 0.00056 1.73975 A38 1.63407 -0.00007 0.00000 0.00122 0.00122 1.63529 A39 2.08078 -0.00001 0.00000 -0.00012 -0.00013 2.08066 A40 2.09940 0.00002 0.00000 -0.00052 -0.00052 2.09888 A41 2.01683 -0.00001 0.00000 -0.00051 -0.00051 2.01632 A42 1.90985 0.00000 0.00000 0.00063 0.00063 1.91048 A43 1.87984 -0.00001 0.00000 -0.00014 -0.00014 1.87970 A44 1.96776 0.00000 0.00000 -0.00019 -0.00019 1.96757 A45 1.84397 0.00003 0.00000 0.00031 0.00032 1.84429 A46 1.94986 -0.00001 0.00000 -0.00081 -0.00081 1.94905 A47 1.90713 -0.00001 0.00000 0.00025 0.00025 1.90737 A48 2.15476 0.00002 0.00000 0.00110 0.00110 2.15585 A49 1.96774 0.00000 0.00000 -0.00014 -0.00014 1.96760 A50 1.90988 0.00000 0.00000 0.00059 0.00059 1.91047 A51 1.87988 -0.00001 0.00000 -0.00027 -0.00027 1.87961 A52 1.94986 -0.00001 0.00000 -0.00083 -0.00083 1.94903 A53 1.90712 -0.00001 0.00000 0.00028 0.00028 1.90740 A54 1.84393 0.00003 0.00000 0.00042 0.00042 1.84435 A55 2.15478 0.00002 0.00000 0.00100 0.00099 2.15577 D1 0.09973 -0.00005 0.00000 -0.00088 -0.00088 0.09885 D2 2.69873 -0.00004 0.00000 -0.00205 -0.00205 2.69668 D3 -1.90750 -0.00008 0.00000 -0.00179 -0.00179 -1.90929 D4 -0.15942 0.00006 0.00000 0.00078 0.00078 -0.15864 D5 1.92791 -0.00007 0.00000 -0.00074 -0.00074 1.92716 D6 -2.24090 -0.00002 0.00000 -0.00032 -0.00032 -2.24122 D7 2.51061 -0.00001 0.00000 -0.00326 -0.00326 2.50735 D8 0.00075 -0.00001 0.00000 -0.00223 -0.00223 -0.00148 D9 -1.76701 0.00010 0.00000 -0.00016 -0.00016 -1.76717 D10 -0.00018 0.00000 0.00000 0.00056 0.00056 0.00038 D11 -2.51004 0.00001 0.00000 0.00159 0.00159 -2.50844 D12 2.00539 0.00011 0.00000 0.00367 0.00367 2.00906 D13 -2.00556 -0.00011 0.00000 -0.00307 -0.00307 -2.00863 D14 1.76777 -0.00010 0.00000 -0.00204 -0.00204 1.76572 D15 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D16 -2.69927 0.00005 0.00000 0.00365 0.00365 -2.69562 D17 -0.09945 0.00005 0.00000 -0.00002 -0.00002 -0.09946 D18 1.90750 0.00008 0.00000 0.00184 0.00184 1.90934 D19 1.25774 0.00000 0.00000 -0.00135 -0.00135 1.25639 D20 -0.86931 -0.00001 0.00000 -0.00164 -0.00164 -0.87095 D21 -2.90601 0.00002 0.00000 -0.00147 -0.00147 -2.90748 D22 -0.98633 0.00000 0.00000 -0.00012 -0.00012 -0.98645 D23 -3.11338 -0.00001 0.00000 -0.00040 -0.00040 -3.11378 D24 1.13310 0.00002 0.00000 -0.00023 -0.00023 1.13287 D25 -3.01904 -0.00002 0.00000 -0.00128 -0.00128 -3.02032 D26 1.13709 -0.00003 0.00000 -0.00156 -0.00156 1.13553 D27 -0.89961 0.00000 0.00000 -0.00139 -0.00140 -0.90100 D28 3.01902 0.00002 0.00000 0.00111 0.00111 3.02014 D29 -1.13705 0.00003 0.00000 0.00128 0.00128 -1.13576 D30 0.89964 0.00000 0.00000 0.00113 0.00113 0.90077 D31 0.98632 0.00000 0.00000 -0.00001 -0.00001 0.98630 D32 3.11343 0.00001 0.00000 0.00015 0.00015 3.11359 D33 -1.13307 -0.00003 0.00000 0.00000 0.00000 -1.13307 D34 -1.25774 0.00000 0.00000 0.00118 0.00117 -1.25657 D35 0.86937 0.00001 0.00000 0.00134 0.00134 0.87072 D36 2.90606 -0.00002 0.00000 0.00119 0.00119 2.90725 D37 0.15931 -0.00006 0.00000 -0.00043 -0.00043 0.15888 D38 -1.92804 0.00007 0.00000 0.00117 0.00117 -1.92687 D39 2.24082 0.00002 0.00000 0.00059 0.00059 2.24141 D40 -0.47984 -0.00003 0.00000 -0.00168 -0.00168 -0.48152 D41 -1.57956 -0.00001 0.00000 0.00215 0.00215 -1.57741 D42 1.57958 0.00002 0.00000 -0.00220 -0.00220 1.57738 D43 0.47986 0.00003 0.00000 0.00163 0.00163 0.48149 D44 -2.59176 -0.00001 0.00000 -0.00183 -0.00183 -2.59359 D45 2.59170 0.00001 0.00000 0.00201 0.00200 2.59371 D46 -1.27603 -0.00002 0.00000 0.00473 0.00473 -1.27130 D47 0.44631 0.00004 0.00000 0.00483 0.00482 0.45113 D48 1.27611 0.00002 0.00000 -0.00545 -0.00545 1.27066 D49 -0.44622 -0.00004 0.00000 -0.00536 -0.00535 -0.45157 D50 1.75894 0.00003 0.00000 0.00126 0.00126 1.76020 D51 -0.09849 0.00001 0.00000 0.00074 0.00074 -0.09775 D52 -2.78637 0.00000 0.00000 0.00180 0.00180 -2.78457 D53 -1.13888 0.00002 0.00000 0.00019 0.00019 -1.13870 D54 -2.99632 0.00000 0.00000 -0.00033 -0.00033 -2.99665 D55 0.59899 -0.00001 0.00000 0.00073 0.00073 0.59972 D56 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 D57 -2.89935 -0.00001 0.00000 -0.00044 -0.00044 -2.89979 D58 2.89909 0.00001 0.00000 0.00107 0.00107 2.90016 D59 -0.00021 0.00000 0.00000 0.00058 0.00058 0.00037 D60 -0.95847 0.00006 0.00000 0.00050 0.00051 -0.95796 D61 -2.95491 0.00003 0.00000 -0.00011 -0.00011 -2.95502 D62 1.22288 0.00005 0.00000 -0.00021 -0.00021 1.22267 D63 -2.74869 0.00001 0.00000 0.00018 0.00018 -2.74851 D64 1.53805 -0.00002 0.00000 -0.00044 -0.00044 1.53762 D65 -0.56734 0.00000 0.00000 -0.00054 -0.00054 -0.56788 D66 0.83077 0.00000 0.00000 0.00112 0.00112 0.83189 D67 -1.16567 -0.00003 0.00000 0.00050 0.00050 -1.16517 D68 3.01212 -0.00001 0.00000 0.00040 0.00040 3.01252 D69 1.13898 -0.00002 0.00000 -0.00012 -0.00012 1.13887 D70 2.99608 0.00000 0.00000 0.00104 0.00104 2.99712 D71 -0.59860 0.00001 0.00000 -0.00196 -0.00196 -0.60056 D72 -1.75902 -0.00003 0.00000 -0.00063 -0.00063 -1.75965 D73 0.09808 -0.00001 0.00000 0.00053 0.00053 0.09861 D74 2.78658 0.00000 0.00000 -0.00247 -0.00247 2.78411 D75 -1.22290 -0.00005 0.00000 0.00039 0.00039 -1.22251 D76 0.95846 -0.00006 0.00000 -0.00034 -0.00034 0.95811 D77 2.95488 -0.00003 0.00000 0.00031 0.00031 2.95520 D78 0.56700 0.00000 0.00000 0.00204 0.00204 0.56903 D79 2.74836 -0.00001 0.00000 0.00130 0.00130 2.74966 D80 -1.53840 0.00002 0.00000 0.00195 0.00195 -1.53645 D81 -3.01187 0.00001 0.00000 -0.00076 -0.00076 -3.01263 D82 -0.83051 -0.00001 0.00000 -0.00149 -0.00150 -0.83201 D83 1.16592 0.00002 0.00000 -0.00084 -0.00084 1.16507 D84 1.77932 -0.00005 0.00000 -0.00479 -0.00479 1.77453 D85 -2.48442 -0.00004 0.00000 -0.00449 -0.00449 -2.48891 D86 -0.41237 -0.00004 0.00000 -0.00443 -0.00443 -0.41681 D87 0.00016 0.00000 0.00000 -0.00078 -0.00078 -0.00062 D88 -2.15924 0.00001 0.00000 -0.00081 -0.00081 -2.16005 D89 2.08990 -0.00001 0.00000 -0.00101 -0.00101 2.08888 D90 2.15954 -0.00001 0.00000 -0.00071 -0.00071 2.15883 D91 0.00013 0.00000 0.00000 -0.00075 -0.00075 -0.00061 D92 -2.03391 -0.00002 0.00000 -0.00095 -0.00095 -2.03486 D93 -2.08955 0.00001 0.00000 -0.00065 -0.00065 -2.09020 D94 2.03423 0.00002 0.00000 -0.00068 -0.00068 2.03355 D95 0.00019 0.00000 0.00000 -0.00088 -0.00088 -0.00069 D96 -1.77953 0.00005 0.00000 0.00596 0.00596 -1.77357 D97 0.41216 0.00004 0.00000 0.00562 0.00562 0.41778 D98 2.48418 0.00004 0.00000 0.00576 0.00576 2.48995 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009729 0.001800 NO RMS Displacement 0.001870 0.001200 NO Predicted change in Energy=-2.817471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.822555 -1.148039 -0.249741 2 6 0 0.740063 0.695243 -0.998131 3 1 0 0.461136 1.345754 -1.810298 4 6 0 0.740090 -0.693947 -0.999405 5 1 0 0.460091 -1.343355 -1.812038 6 8 0 1.823031 1.147660 -0.247890 7 6 0 2.430305 -0.000757 0.336113 8 1 0 2.261526 -0.001650 1.421723 9 1 0 3.507363 -0.000846 0.122657 10 6 0 -2.119074 -0.702792 -0.657365 11 1 0 -2.684965 -1.242457 -1.414293 12 6 0 -1.177274 -1.364567 0.115548 13 1 0 -1.075890 -2.444764 0.020801 14 6 0 -2.118471 0.704997 -0.656413 15 1 0 -2.683880 1.246197 -1.412592 16 6 0 -1.175649 1.364712 0.117182 17 1 0 -1.073593 2.445009 0.024241 18 6 0 -0.728697 -0.780138 1.439476 19 1 0 0.254532 -1.185198 1.702873 20 1 0 -1.416903 -1.143403 2.215337 21 6 0 -0.728228 0.778056 1.440590 22 1 0 0.255074 1.182125 1.705163 23 1 0 -1.416741 1.140645 2.216476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.264855 0.000000 3 H 3.241574 1.077302 0.000000 4 C 1.392813 1.389191 2.212633 0.000000 5 H 2.082122 2.212852 2.689110 1.077266 0.000000 6 O 2.295699 1.392969 2.082094 2.264741 3.241808 7 C 1.424374 2.263083 3.209019 2.262952 3.209185 8 H 2.073811 2.942142 3.937367 2.942092 3.937328 9 H 2.072030 3.065722 3.850862 3.065487 3.851135 10 C 3.987587 3.200826 3.490456 2.879564 2.897531 11 H 4.656483 3.957106 4.093117 3.493422 3.171712 12 C 3.029735 3.026430 3.706631 2.317139 2.529229 13 H 3.186797 3.767699 4.481451 2.721023 2.632801 14 C 4.373878 2.878903 2.897653 3.200946 3.490014 15 H 5.233789 3.492665 3.171625 3.957076 4.092662 16 C 3.929094 2.315613 2.528756 3.025707 3.705558 17 H 4.623065 2.719609 2.632354 3.767007 4.480603 18 C 3.081833 3.205610 4.061546 2.848316 3.507531 19 H 2.504552 3.326744 4.334833 2.789158 3.524467 20 H 4.070715 4.284799 5.092021 3.897332 4.447790 21 C 3.615737 2.847823 3.507868 3.205671 4.061043 22 H 3.421741 2.789277 3.525295 3.327097 4.334834 23 H 4.670475 3.896650 4.447854 4.284804 5.091334 6 7 8 9 10 6 O 0.000000 7 C 1.424325 0.000000 8 H 2.073836 1.098651 0.000000 9 H 2.072038 1.098006 1.799911 0.000000 10 C 4.374018 4.709215 4.899374 5.723456 0.000000 11 H 5.234041 5.547227 5.835269 6.499902 1.088306 12 C 3.930038 3.863063 3.922879 4.879099 1.386481 13 H 4.624008 4.285557 4.366891 5.195124 2.140704 14 C 3.987264 4.708987 4.899221 5.723213 1.407790 15 H 4.656016 5.546869 5.835023 6.499506 2.165163 16 C 3.028610 3.862039 3.922110 4.878051 2.400947 17 H 3.185530 4.284430 4.366018 5.193943 3.386187 18 C 3.615927 3.435715 3.089950 4.503943 2.517117 19 H 3.421680 2.829297 2.346883 3.805349 3.381929 20 H 4.670506 4.431493 3.932463 5.471118 2.989917 21 C 3.081638 3.435513 3.089810 4.503761 2.920407 22 H 2.504814 2.829335 2.346808 3.805407 3.843310 23 H 4.070537 4.431515 3.932699 5.471186 3.485756 11 12 13 14 15 11 H 0.000000 12 C 2.151385 0.000000 13 H 2.468635 1.089074 0.000000 14 C 2.165150 2.401015 3.386236 0.000000 15 H 2.488654 3.379521 4.273575 1.088297 0.000000 16 C 3.379464 2.729280 3.812001 1.386573 2.151514 17 H 4.273558 3.812080 4.889775 2.140724 2.468737 18 C 3.490662 1.515112 2.214535 2.920591 4.007876 19 H 4.284932 2.145190 2.487146 3.843203 4.924639 20 H 3.846038 2.124959 2.574067 3.486507 4.525184 21 C 4.007698 2.558947 3.538819 2.517049 3.490612 22 H 4.924777 3.326279 4.214601 3.382071 4.285085 23 H 4.524384 3.278312 4.218096 2.989265 3.845376 16 17 18 19 20 16 C 0.000000 17 H 1.089080 0.000000 18 C 2.559025 3.538844 0.000000 19 H 3.325940 4.214276 1.095532 0.000000 20 H 3.278887 4.218467 1.098885 1.748731 0.000000 21 C 1.515176 2.214510 1.558194 2.211103 2.183234 22 H 2.145225 2.487113 2.211079 2.367324 2.909272 23 H 2.124939 2.573909 2.183241 2.909723 2.284048 21 22 23 21 C 0.000000 22 H 1.095515 0.000000 23 H 1.098873 1.748750 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 8 0 1.815417 -1.147896 -0.186748 2 6 0 0.758390 0.695131 -0.971294 3 1 0 0.506729 1.345457 -1.792465 4 6 0 0.758595 -0.694060 -0.972297 5 1 0 0.506005 -1.343652 -1.793717 6 8 0 1.815606 1.147803 -0.185328 7 6 0 2.403113 -0.000439 0.418889 8 1 0 2.198107 -0.001142 1.498244 9 1 0 3.486709 -0.000457 0.241588 10 6 0 -2.110411 -0.703137 -0.726107 11 1 0 -2.650608 -1.243006 -1.501439 12 6 0 -1.194933 -1.364667 0.078012 13 1 0 -1.090330 -2.444872 -0.013080 14 6 0 -2.109977 0.704652 -0.725409 15 1 0 -2.649823 1.245648 -1.500186 16 6 0 -1.193631 1.364612 0.079170 17 1 0 -1.088628 2.444902 -0.010515 18 6 0 -0.790959 -0.779939 1.416094 19 1 0 0.182946 -1.184846 1.712318 20 1 0 -1.504703 -1.143127 2.168566 21 6 0 -0.790680 0.778255 1.416920 22 1 0 0.183180 1.182477 1.714165 23 1 0 -1.504802 1.140921 2.169265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100620 1.0129586 0.9488557 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5604699162 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Exo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000360 0.000346 0.000085 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668656 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000005801 -0.000069164 -0.000022477 2 6 0.000087113 -0.000134333 -0.000046401 3 1 -0.000030404 0.000017452 0.000038586 4 6 0.000020955 0.000128803 -0.000022922 5 1 -0.000015800 -0.000018147 0.000025075 6 8 -0.000018286 0.000071273 -0.000016609 7 6 0.000096265 0.000002550 -0.000004164 8 1 -0.000017232 0.000000036 0.000010256 9 1 -0.000003290 0.000002478 -0.000015032 10 6 0.000015012 -0.000050183 -0.000001016 11 1 -0.000005552 -0.000003805 0.000008931 12 6 -0.000080987 0.000004996 0.000017990 13 1 0.000022439 0.000004727 -0.000010920 14 6 0.000051406 0.000055849 0.000010786 15 1 -0.000004392 0.000005102 0.000007444 16 6 -0.000128003 -0.000015605 0.000028234 17 1 0.000034672 -0.000007009 -0.000017535 18 6 0.000005383 -0.000000672 -0.000028221 19 1 -0.000006271 0.000010887 0.000044600 20 1 -0.000011282 0.000000142 -0.000006853 21 6 0.000007352 0.000003912 -0.000043599 22 1 -0.000000163 -0.000010078 0.000049923 23 1 -0.000013133 0.000000789 -0.000006076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134333 RMS 0.000040562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051746 RMS 0.000013158 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04021 0.00061 0.00106 0.00210 0.00372 Eigenvalues --- 0.00465 0.01368 0.01438 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02290 0.02359 0.02509 Eigenvalues --- 0.02907 0.03108 0.03310 0.03320 0.03726 Eigenvalues --- 0.04103 0.04285 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05481 0.06162 0.06462 Eigenvalues --- 0.08227 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15478 0.16194 Eigenvalues --- 0.16906 0.18892 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28224 0.29803 0.30385 Eigenvalues --- 0.30981 0.32064 0.33288 0.33983 0.35163 Eigenvalues --- 0.35186 0.36041 0.36145 0.38801 0.38925 Eigenvalues --- 0.40698 0.40978 0.43194 Eigenvectors required to have negative eigenvalues: R8 R6 D11 D7 D2 1 0.57224 0.56092 -0.17189 0.16666 0.14860 D16 R4 D14 D9 D55 1 -0.14366 -0.13199 -0.12114 0.11411 -0.10657 RFO step: Lambda0=2.259517774D-07 Lambda=-1.33426556D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163532 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63203 0.00002 0.00000 0.00072 0.00072 2.63275 R2 2.69168 0.00004 0.00000 0.00013 0.00012 2.69180 R3 2.03581 -0.00001 0.00000 -0.00018 -0.00018 2.03563 R4 2.62519 -0.00005 0.00000 0.00002 0.00002 2.62521 R5 2.63233 0.00001 0.00000 -0.00063 -0.00063 2.63170 R6 4.37588 0.00005 0.00000 0.00470 0.00470 4.38057 R7 2.03574 0.00000 0.00000 0.00013 0.00013 2.03587 R8 4.37876 0.00004 0.00000 -0.00763 -0.00763 4.37113 R9 2.69158 0.00003 0.00000 0.00054 0.00054 2.69213 R10 2.07615 0.00005 0.00000 -0.00003 -0.00003 2.07612 R11 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R12 4.43497 0.00002 0.00000 0.01120 0.01121 4.44617 R13 4.43483 0.00001 0.00000 0.01106 0.01106 4.44588 R14 2.05660 0.00000 0.00000 -0.00004 -0.00004 2.05656 R15 2.62007 -0.00003 0.00000 0.00055 0.00055 2.62062 R16 2.66034 0.00003 0.00000 -0.00005 -0.00004 2.66029 R17 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R18 2.86315 -0.00001 0.00000 0.00022 0.00022 2.86337 R19 2.05658 0.00000 0.00000 0.00003 0.00003 2.05662 R20 2.62024 -0.00005 0.00000 -0.00023 -0.00023 2.62001 R21 2.05806 0.00000 0.00000 -0.00004 -0.00004 2.05803 R22 2.86327 -0.00001 0.00000 -0.00033 -0.00033 2.86293 R23 2.07025 0.00002 0.00000 -0.00005 -0.00005 2.07021 R24 2.07659 0.00000 0.00000 -0.00003 -0.00003 2.07657 R25 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R26 2.07022 0.00002 0.00000 0.00010 0.00010 2.07032 R27 2.07657 0.00000 0.00000 0.00008 0.00008 2.07665 A1 1.86543 -0.00001 0.00000 0.00017 0.00018 1.86560 A2 2.21824 0.00001 0.00000 0.00098 0.00098 2.21921 A3 1.99458 -0.00002 0.00000 0.00051 0.00051 1.99509 A4 1.54513 -0.00002 0.00000 -0.00256 -0.00256 1.54257 A5 1.90209 0.00002 0.00000 0.00079 0.00079 1.90288 A6 1.86457 0.00000 0.00000 -0.00134 -0.00134 1.86324 A7 1.86490 0.00000 0.00000 0.00032 0.00032 1.86522 A8 1.90239 0.00001 0.00000 -0.00056 -0.00057 1.90182 A9 1.99488 -0.00002 0.00000 -0.00081 -0.00082 1.99406 A10 1.86476 0.00000 0.00000 0.00103 0.00103 1.86579 A11 2.21870 0.00001 0.00000 -0.00109 -0.00110 2.21760 A12 1.86394 0.00000 0.00000 0.00144 0.00144 1.86538 A13 1.54423 -0.00002 0.00000 0.00153 0.00153 1.54575 A14 1.86548 -0.00002 0.00000 -0.00007 -0.00008 1.86540 A15 1.87431 0.00000 0.00000 0.00005 0.00005 1.87436 A16 1.91795 -0.00001 0.00000 0.00011 0.00011 1.91806 A17 1.91613 0.00000 0.00000 0.00016 0.00015 1.91629 A18 1.91804 -0.00001 0.00000 -0.00032 -0.00032 1.91773 A19 1.91620 0.00000 0.00000 -0.00017 -0.00017 1.91603 A20 1.92068 0.00002 0.00000 0.00017 0.00017 1.92085 A21 1.82364 0.00001 0.00000 -0.00048 -0.00048 1.82316 A22 1.82376 0.00001 0.00000 -0.00104 -0.00104 1.82273 A23 1.05729 -0.00001 0.00000 -0.00313 -0.00312 1.05416 A24 2.09930 0.00000 0.00000 0.00024 0.00024 2.09954 A25 2.09044 0.00001 0.00000 0.00015 0.00015 2.09059 A26 2.06762 -0.00001 0.00000 -0.00056 -0.00056 2.06706 A27 1.72713 0.00000 0.00000 0.00116 0.00116 1.72829 A28 1.73977 -0.00001 0.00000 -0.00037 -0.00037 1.73940 A29 1.63467 0.00000 0.00000 0.00224 0.00224 1.63692 A30 2.08077 0.00000 0.00000 -0.00009 -0.00009 2.08067 A31 2.09916 0.00000 0.00000 -0.00098 -0.00098 2.09818 A32 2.01645 0.00000 0.00000 -0.00027 -0.00027 2.01618 A33 2.09047 0.00000 0.00000 0.00000 0.00000 2.09048 A34 2.06742 0.00000 0.00000 0.00036 0.00036 2.06777 A35 2.09939 -0.00001 0.00000 -0.00016 -0.00016 2.09923 A36 1.72770 0.00000 0.00000 -0.00132 -0.00132 1.72638 A37 1.73975 -0.00001 0.00000 -0.00052 -0.00052 1.73923 A38 1.63529 0.00000 0.00000 -0.00042 -0.00042 1.63487 A39 2.08066 0.00000 0.00000 0.00038 0.00038 2.08104 A40 2.09888 0.00001 0.00000 0.00030 0.00030 2.09918 A41 2.01632 0.00000 0.00000 0.00032 0.00032 2.01664 A42 1.91048 0.00001 0.00000 0.00066 0.00066 1.91114 A43 1.87970 -0.00001 0.00000 -0.00049 -0.00050 1.87921 A44 1.96757 0.00000 0.00000 0.00002 0.00002 1.96760 A45 1.84429 0.00000 0.00000 0.00006 0.00006 1.84435 A46 1.94905 -0.00001 0.00000 -0.00022 -0.00022 1.94883 A47 1.90737 0.00000 0.00000 -0.00005 -0.00004 1.90733 A48 2.15585 0.00001 0.00000 0.00000 -0.00001 2.15585 A49 1.96760 0.00000 0.00000 -0.00012 -0.00012 1.96748 A50 1.91047 0.00001 0.00000 0.00069 0.00069 1.91116 A51 1.87961 -0.00001 0.00000 -0.00006 -0.00006 1.87955 A52 1.94903 -0.00001 0.00000 -0.00014 -0.00015 1.94888 A53 1.90740 0.00000 0.00000 -0.00013 -0.00013 1.90727 A54 1.84435 0.00000 0.00000 -0.00024 -0.00024 1.84412 A55 2.15577 0.00001 0.00000 0.00064 0.00064 2.15641 D1 0.09885 0.00000 0.00000 0.00015 0.00015 0.09900 D2 2.69668 0.00002 0.00000 -0.00377 -0.00377 2.69291 D3 -1.90929 -0.00001 0.00000 -0.00179 -0.00179 -1.91109 D4 -0.15864 0.00000 0.00000 0.00146 0.00146 -0.15718 D5 1.92716 -0.00002 0.00000 0.00117 0.00117 1.92833 D6 -2.24122 0.00000 0.00000 0.00155 0.00155 -2.23967 D7 2.50735 0.00002 0.00000 0.00227 0.00228 2.50962 D8 -0.00148 0.00001 0.00000 0.00669 0.00669 0.00521 D9 -1.76717 0.00002 0.00000 0.00395 0.00395 -1.76321 D10 0.00038 0.00000 0.00000 -0.00174 -0.00174 -0.00136 D11 -2.50844 -0.00001 0.00000 0.00268 0.00268 -2.50577 D12 2.00906 0.00000 0.00000 -0.00006 -0.00006 2.00900 D13 -2.00863 -0.00001 0.00000 -0.00181 -0.00181 -2.01044 D14 1.76572 -0.00002 0.00000 0.00261 0.00261 1.76833 D15 0.00004 0.00000 0.00000 -0.00013 -0.00013 -0.00009 D16 -2.69562 -0.00002 0.00000 -0.00099 -0.00099 -2.69661 D17 -0.09946 0.00001 0.00000 0.00263 0.00263 -0.09683 D18 1.90934 0.00001 0.00000 0.00163 0.00163 1.91097 D19 1.25639 0.00000 0.00000 -0.00004 -0.00004 1.25635 D20 -0.87095 0.00001 0.00000 0.00010 0.00011 -0.87084 D21 -2.90748 0.00001 0.00000 -0.00005 -0.00005 -2.90753 D22 -0.98645 0.00000 0.00000 0.00013 0.00013 -0.98632 D23 -3.11378 0.00000 0.00000 0.00027 0.00027 -3.11351 D24 1.13287 0.00000 0.00000 0.00012 0.00012 1.13298 D25 -3.02032 -0.00003 0.00000 -0.00029 -0.00029 -3.02061 D26 1.13553 -0.00002 0.00000 -0.00015 -0.00015 1.13539 D27 -0.90100 -0.00002 0.00000 -0.00030 -0.00030 -0.90130 D28 3.02014 0.00002 0.00000 0.00096 0.00096 3.02109 D29 -1.13576 0.00002 0.00000 0.00109 0.00109 -1.13467 D30 0.90077 0.00002 0.00000 0.00126 0.00126 0.90203 D31 0.98630 0.00000 0.00000 0.00039 0.00040 0.98670 D32 3.11359 0.00000 0.00000 0.00053 0.00053 3.11412 D33 -1.13307 0.00000 0.00000 0.00070 0.00070 -1.13237 D34 -1.25657 0.00000 0.00000 0.00071 0.00071 -1.25586 D35 0.87072 -0.00001 0.00000 0.00084 0.00084 0.87156 D36 2.90725 0.00000 0.00000 0.00101 0.00101 2.90826 D37 0.15888 -0.00001 0.00000 -0.00253 -0.00253 0.15635 D38 -1.92687 0.00002 0.00000 -0.00251 -0.00251 -1.92937 D39 2.24141 -0.00001 0.00000 -0.00241 -0.00241 2.23900 D40 -0.48152 0.00000 0.00000 -0.00165 -0.00165 -0.48317 D41 -1.57741 0.00001 0.00000 0.00185 0.00185 -1.57556 D42 1.57738 -0.00001 0.00000 -0.00172 -0.00172 1.57566 D43 0.48149 -0.00001 0.00000 0.00179 0.00178 0.48327 D44 -2.59359 -0.00001 0.00000 -0.00203 -0.00202 -2.59561 D45 2.59371 0.00000 0.00000 0.00148 0.00148 2.59518 D46 -1.27130 0.00001 0.00000 0.00637 0.00637 -1.26493 D47 0.45113 0.00001 0.00000 0.00487 0.00487 0.45600 D48 1.27066 -0.00001 0.00000 -0.00353 -0.00353 1.26713 D49 -0.45157 -0.00001 0.00000 -0.00298 -0.00298 -0.45455 D50 1.76020 0.00000 0.00000 -0.00109 -0.00109 1.75911 D51 -0.09775 0.00001 0.00000 -0.00135 -0.00135 -0.09910 D52 -2.78457 0.00000 0.00000 0.00203 0.00203 -2.78254 D53 -1.13870 0.00000 0.00000 -0.00031 -0.00031 -1.13900 D54 -2.99665 0.00001 0.00000 -0.00057 -0.00057 -2.99721 D55 0.59972 0.00000 0.00000 0.00281 0.00281 0.60253 D56 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D57 -2.89979 0.00000 0.00000 -0.00092 -0.00092 -2.90071 D58 2.90016 0.00000 0.00000 -0.00079 -0.00079 2.89937 D59 0.00037 0.00000 0.00000 -0.00169 -0.00169 -0.00132 D60 -0.95796 0.00000 0.00000 -0.00115 -0.00115 -0.95911 D61 -2.95502 0.00000 0.00000 -0.00129 -0.00129 -2.95631 D62 1.22267 0.00000 0.00000 -0.00092 -0.00092 1.22176 D63 -2.74851 0.00000 0.00000 -0.00369 -0.00368 -2.75220 D64 1.53762 0.00000 0.00000 -0.00383 -0.00383 1.53379 D65 -0.56788 0.00000 0.00000 -0.00345 -0.00345 -0.57133 D66 0.83189 -0.00001 0.00000 -0.00048 -0.00048 0.83141 D67 -1.16517 -0.00001 0.00000 -0.00062 -0.00062 -1.16579 D68 3.01252 -0.00001 0.00000 -0.00025 -0.00025 3.01228 D69 1.13887 0.00000 0.00000 -0.00024 -0.00024 1.13862 D70 2.99712 -0.00001 0.00000 -0.00157 -0.00157 2.99555 D71 -0.60056 0.00000 0.00000 0.00099 0.00099 -0.59957 D72 -1.75965 0.00000 0.00000 -0.00117 -0.00117 -1.76082 D73 0.09861 -0.00001 0.00000 -0.00250 -0.00250 0.09611 D74 2.78411 0.00000 0.00000 0.00007 0.00007 2.78418 D75 -1.22251 0.00000 0.00000 0.00004 0.00004 -1.22247 D76 0.95811 0.00000 0.00000 0.00028 0.00028 0.95839 D77 2.95520 0.00000 0.00000 0.00032 0.00032 2.95552 D78 0.56903 0.00000 0.00000 -0.00171 -0.00171 0.56732 D79 2.74966 0.00000 0.00000 -0.00147 -0.00147 2.74819 D80 -1.53645 0.00000 0.00000 -0.00143 -0.00143 -1.53787 D81 -3.01263 0.00001 0.00000 0.00078 0.00078 -3.01185 D82 -0.83201 0.00001 0.00000 0.00103 0.00103 -0.83098 D83 1.16507 0.00001 0.00000 0.00107 0.00107 1.16614 D84 1.77453 -0.00001 0.00000 -0.00573 -0.00573 1.76879 D85 -2.48891 -0.00001 0.00000 -0.00596 -0.00596 -2.49487 D86 -0.41681 -0.00001 0.00000 -0.00610 -0.00610 -0.42290 D87 -0.00062 0.00000 0.00000 0.00276 0.00276 0.00214 D88 -2.16005 -0.00001 0.00000 0.00205 0.00205 -2.15801 D89 2.08888 -0.00001 0.00000 0.00251 0.00251 2.09139 D90 2.15883 0.00001 0.00000 0.00348 0.00348 2.16231 D91 -0.00061 0.00000 0.00000 0.00277 0.00277 0.00216 D92 -2.03486 0.00000 0.00000 0.00323 0.00323 -2.03162 D93 -2.09020 0.00001 0.00000 0.00340 0.00340 -2.08680 D94 2.03355 0.00000 0.00000 0.00269 0.00269 2.03624 D95 -0.00069 0.00000 0.00000 0.00315 0.00315 0.00245 D96 -1.77357 0.00001 0.00000 0.00158 0.00158 -1.77199 D97 0.41778 0.00001 0.00000 0.00183 0.00183 0.41961 D98 2.48995 0.00001 0.00000 0.00145 0.00145 2.49139 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008884 0.001800 NO RMS Displacement 0.001635 0.001200 NO Predicted change in Energy=-5.541652D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.822552 -1.148878 -0.249447 2 6 0 0.740807 0.694668 -0.997841 3 1 0 0.459854 1.345739 -1.808736 4 6 0 0.739009 -0.694532 -0.998103 5 1 0 0.460231 -1.343265 -1.811786 6 8 0 1.823682 1.147146 -0.248118 7 6 0 2.432263 -0.001611 0.334554 8 1 0 2.266227 -0.001975 1.420569 9 1 0 3.508751 -0.001881 0.118191 10 6 0 -2.118263 -0.702904 -0.657913 11 1 0 -2.683625 -1.242770 -1.415060 12 6 0 -1.175193 -1.363853 0.114679 13 1 0 -1.073232 -2.444028 0.020238 14 6 0 -2.118437 0.704862 -0.656516 15 1 0 -2.683964 1.246001 -1.412674 16 6 0 -1.177134 1.365225 0.118151 17 1 0 -1.074544 2.445402 0.024636 18 6 0 -0.730051 -0.779559 1.439959 19 1 0 0.252350 -1.184438 1.706598 20 1 0 -1.420789 -1.142886 2.213517 21 6 0 -0.729565 0.778595 1.441319 22 1 0 0.253694 1.182480 1.706547 23 1 0 -1.418220 1.140946 2.217250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.264714 0.000000 3 H 3.242136 1.077209 0.000000 4 C 1.393191 1.389201 2.213089 0.000000 5 H 2.081973 2.212329 2.689006 1.077336 0.000000 6 O 2.296025 1.392638 2.082065 2.265121 3.241328 7 C 1.424439 2.262986 3.209275 2.263454 3.208695 8 H 2.073931 2.942946 3.937986 2.943129 3.938122 9 H 2.072204 3.064674 3.850312 3.065510 3.849364 10 C 3.986948 3.200474 3.488269 2.877464 2.896569 11 H 4.655438 3.956574 4.091067 3.491252 3.170382 12 C 3.027420 3.024279 3.703349 2.313102 2.527113 13 H 3.183662 3.765453 4.478597 2.716978 2.630494 14 C 4.374180 2.879563 2.895846 3.199997 3.489842 15 H 5.234237 3.493582 3.170238 3.956550 4.092622 16 C 3.931152 2.318099 2.528439 3.026586 3.706958 17 H 4.624623 2.721402 2.631519 3.767514 4.481293 18 C 3.083224 3.206187 4.060393 2.847720 3.508330 19 H 2.508567 3.329208 4.336177 2.791460 3.528097 20 H 4.072528 4.285082 5.090049 3.896184 4.447635 21 C 3.617616 2.849305 3.507026 3.205868 4.062093 22 H 3.423807 2.790870 3.525106 3.327737 4.335979 23 H 4.672312 3.898381 4.447209 4.284987 5.092447 6 7 8 9 10 6 O 0.000000 7 C 1.424613 0.000000 8 H 2.073848 1.098634 0.000000 9 H 2.072173 1.098016 1.800015 0.000000 10 C 4.373733 4.709999 4.902565 5.723378 0.000000 11 H 5.233476 5.547427 5.837929 6.498938 1.088284 12 C 3.928102 3.862355 3.924721 4.877941 1.386770 13 H 4.621759 4.284004 4.367670 5.193096 2.140909 14 C 3.987820 4.710647 4.902977 5.724064 1.407766 15 H 4.656698 5.548435 5.838588 6.500037 2.165159 16 C 3.030941 3.865594 3.927119 4.881239 2.401074 17 H 3.187410 4.287380 4.370245 5.196590 3.386304 18 C 3.617091 3.439092 3.095593 4.507693 2.516759 19 H 3.424367 2.834361 2.352814 3.811250 3.382691 20 H 4.672311 4.436104 3.940119 5.476555 2.987502 21 C 3.083683 3.439595 3.095884 4.508119 2.920633 22 H 2.507354 2.833831 2.352659 3.810640 3.843374 23 H 4.072838 4.435787 3.939051 5.476053 3.486604 11 12 13 14 15 11 H 0.000000 12 C 2.151774 0.000000 13 H 2.469103 1.089079 0.000000 14 C 2.165202 2.400839 3.386142 0.000000 15 H 2.488773 3.379428 4.273642 1.088315 0.000000 16 C 3.379629 2.729081 3.811928 1.386449 2.151320 17 H 4.273697 3.811648 4.889433 2.140832 2.468736 18 C 3.490294 1.515229 2.214461 2.919988 4.007267 19 H 4.285803 2.145758 2.487478 3.843747 4.925326 20 H 3.843345 2.124680 2.573760 3.483959 4.522351 21 C 4.007888 2.559031 3.538768 2.517004 3.490475 22 H 4.924846 3.325593 4.213779 3.382187 4.285255 23 H 4.525156 3.279312 4.218759 2.989817 3.845711 16 17 18 19 20 16 C 0.000000 17 H 1.089060 0.000000 18 C 2.558742 3.538671 0.000000 19 H 3.326766 4.214901 1.095507 0.000000 20 H 3.277278 4.217451 1.098871 1.748739 0.000000 21 C 1.515000 2.214553 1.558155 2.210890 2.183156 22 H 2.145615 2.487572 2.210977 2.366919 2.910024 23 H 2.124769 2.574349 2.183140 2.908434 2.283837 21 22 23 21 C 0.000000 22 H 1.095567 0.000000 23 H 1.098915 1.748668 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 8 0 1.816151 -1.147874 -0.183080 2 6 0 0.758967 0.692858 -0.972384 3 1 0 0.505129 1.341631 -1.793990 4 6 0 0.758225 -0.696340 -0.969140 5 1 0 0.507632 -1.347371 -1.790124 6 8 0 1.815508 1.148147 -0.187608 7 6 0 2.404885 0.001384 0.418273 8 1 0 2.202190 0.003640 1.498045 9 1 0 3.488079 0.001468 0.238466 10 6 0 -2.108916 -0.706244 -0.725820 11 1 0 -2.647924 -1.248506 -1.500277 12 6 0 -1.192037 -1.364437 0.079939 13 1 0 -1.086125 -2.444763 -0.008225 14 6 0 -2.110197 0.701520 -0.728042 15 1 0 -2.650216 1.240262 -1.504292 16 6 0 -1.196148 1.364638 0.076338 17 1 0 -1.091265 2.444660 -0.016423 18 6 0 -0.792442 -0.776406 1.418020 19 1 0 0.180677 -1.179783 1.718791 20 1 0 -1.508691 -1.138346 2.168690 21 6 0 -0.793175 0.781746 1.415396 22 1 0 0.180240 1.187128 1.712710 23 1 0 -1.507969 1.145489 2.166645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100731 1.0126106 0.9485429 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5108991000 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Exo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001212 0.000206 -0.000285 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668595 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000014276 0.000046410 0.000024676 2 6 -0.000115911 0.000028181 0.000049067 3 1 0.000028646 0.000006527 -0.000023132 4 6 0.000127780 -0.000009747 -0.000031535 5 1 -0.000028854 -0.000005537 0.000028081 6 8 0.000036702 -0.000055351 0.000004076 7 6 -0.000042743 -0.000009121 -0.000038304 8 1 -0.000018369 -0.000000264 0.000008637 9 1 -0.000000372 -0.000009104 -0.000005912 10 6 0.000068969 -0.000002179 0.000013352 11 1 0.000003056 -0.000001678 -0.000004037 12 6 -0.000081363 0.000030174 0.000026066 13 1 0.000023402 0.000004643 -0.000020033 14 6 -0.000069460 -0.000019769 -0.000023186 15 1 -0.000002639 -0.000003016 0.000002395 16 6 0.000085846 0.000015036 -0.000014444 17 1 -0.000023112 0.000004053 0.000007396 18 6 -0.000003489 -0.000011346 -0.000016722 19 1 0.000025856 -0.000009034 -0.000004827 20 1 0.000000989 0.000001409 0.000003404 21 6 -0.000007738 -0.000001249 0.000038479 22 1 0.000001275 0.000005852 -0.000022564 23 1 0.000005806 -0.000004888 -0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127780 RMS 0.000034070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050914 RMS 0.000010414 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03912 0.00073 0.00122 0.00215 0.00382 Eigenvalues --- 0.00509 0.01368 0.01411 0.01472 0.01492 Eigenvalues --- 0.01794 0.01981 0.02294 0.02353 0.02516 Eigenvalues --- 0.02902 0.03111 0.03312 0.03326 0.03728 Eigenvalues --- 0.04110 0.04285 0.04726 0.04997 0.05274 Eigenvalues --- 0.05287 0.05447 0.05467 0.06153 0.06462 Eigenvalues --- 0.08227 0.08330 0.08875 0.09338 0.11185 Eigenvalues --- 0.11770 0.12152 0.12715 0.15482 0.16199 Eigenvalues --- 0.16907 0.18890 0.23010 0.23907 0.25521 Eigenvalues --- 0.26022 0.27565 0.28226 0.29805 0.30385 Eigenvalues --- 0.30981 0.32065 0.33288 0.33982 0.35163 Eigenvalues --- 0.35186 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40709 0.40977 0.43196 Eigenvectors required to have negative eigenvalues: R8 R6 D11 D7 D2 1 0.57183 0.55829 -0.17425 0.16855 0.15076 D16 R4 D14 D9 D55 1 -0.14522 -0.13136 -0.12009 0.11272 -0.10755 RFO step: Lambda0=2.656573846D-09 Lambda=-9.39516115D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083034 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63275 -0.00003 0.00000 -0.00074 -0.00074 2.63201 R2 2.69180 -0.00005 0.00000 0.00013 0.00013 2.69193 R3 2.03563 0.00001 0.00000 0.00016 0.00016 2.03579 R4 2.62521 0.00000 0.00000 0.00002 0.00002 2.62523 R5 2.63170 0.00000 0.00000 0.00070 0.00070 2.63240 R6 4.38057 -0.00002 0.00000 -0.00649 -0.00649 4.37408 R7 2.03587 -0.00001 0.00000 -0.00017 -0.00017 2.03570 R8 4.37113 0.00000 0.00000 0.00614 0.00614 4.37727 R9 2.69213 -0.00003 0.00000 -0.00030 -0.00030 2.69183 R10 2.07612 0.00000 0.00000 0.00003 0.00003 2.07615 R11 2.07495 0.00000 0.00000 0.00001 0.00001 2.07496 R12 4.44617 -0.00002 0.00000 -0.00010 -0.00010 4.44607 R13 4.44588 0.00000 0.00000 -0.00036 -0.00036 4.44552 R14 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R15 2.62062 -0.00004 0.00000 -0.00041 -0.00041 2.62020 R16 2.66029 -0.00001 0.00000 -0.00003 -0.00003 2.66027 R17 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05804 R18 2.86337 -0.00002 0.00000 -0.00030 -0.00030 2.86307 R19 2.05662 0.00000 0.00000 -0.00004 -0.00004 2.05658 R20 2.62001 0.00005 0.00000 0.00044 0.00044 2.62045 R21 2.05803 0.00000 0.00000 0.00003 0.00003 2.05805 R22 2.86293 0.00001 0.00000 0.00029 0.00029 2.86323 R23 2.07021 0.00001 0.00000 0.00010 0.00010 2.07031 R24 2.07657 0.00000 0.00000 0.00005 0.00005 2.07662 R25 2.94449 0.00000 0.00000 0.00003 0.00003 2.94451 R26 2.07032 0.00000 0.00000 -0.00006 -0.00006 2.07026 R27 2.07665 -0.00001 0.00000 -0.00006 -0.00006 2.07658 A1 1.86560 0.00000 0.00000 -0.00012 -0.00012 1.86548 A2 2.21921 0.00000 0.00000 -0.00100 -0.00100 2.21821 A3 1.99509 0.00001 0.00000 -0.00074 -0.00075 1.99435 A4 1.54257 0.00000 0.00000 0.00211 0.00211 1.54468 A5 1.90288 -0.00003 0.00000 -0.00077 -0.00078 1.90211 A6 1.86324 0.00001 0.00000 0.00146 0.00146 1.86470 A7 1.86522 0.00002 0.00000 0.00046 0.00046 1.86568 A8 1.90182 0.00001 0.00000 0.00072 0.00072 1.90254 A9 1.99406 0.00000 0.00000 0.00069 0.00068 1.99474 A10 1.86579 0.00000 0.00000 -0.00039 -0.00039 1.86540 A11 2.21760 0.00001 0.00000 0.00119 0.00119 2.21879 A12 1.86538 -0.00001 0.00000 -0.00146 -0.00146 1.86391 A13 1.54575 -0.00001 0.00000 -0.00226 -0.00226 1.54350 A14 1.86540 0.00001 0.00000 0.00016 0.00016 1.86556 A15 1.87436 0.00001 0.00000 0.00001 0.00001 1.87436 A16 1.91806 0.00000 0.00000 -0.00023 -0.00023 1.91782 A17 1.91629 -0.00001 0.00000 -0.00019 -0.00019 1.91610 A18 1.91773 0.00000 0.00000 0.00023 0.00023 1.91795 A19 1.91603 0.00000 0.00000 0.00016 0.00016 1.91619 A20 1.92085 0.00000 0.00000 0.00002 0.00003 1.92088 A21 1.82316 0.00000 0.00000 -0.00015 -0.00015 1.82301 A22 1.82273 0.00000 0.00000 0.00025 0.00025 1.82298 A23 1.05416 0.00001 0.00000 0.00010 0.00010 1.05427 A24 2.09954 -0.00001 0.00000 -0.00021 -0.00021 2.09934 A25 2.09059 -0.00001 0.00000 -0.00006 -0.00006 2.09052 A26 2.06706 0.00002 0.00000 0.00047 0.00047 2.06753 A27 1.72829 0.00000 0.00000 -0.00130 -0.00130 1.72699 A28 1.73940 -0.00001 0.00000 -0.00029 -0.00029 1.73911 A29 1.63692 0.00000 0.00000 -0.00128 -0.00128 1.63564 A30 2.08067 0.00000 0.00000 0.00025 0.00025 2.08092 A31 2.09818 0.00001 0.00000 0.00068 0.00068 2.09886 A32 2.01618 0.00000 0.00000 0.00034 0.00034 2.01652 A33 2.09048 0.00001 0.00000 0.00009 0.00009 2.09057 A34 2.06777 -0.00002 0.00000 -0.00050 -0.00050 2.06727 A35 2.09923 0.00001 0.00000 0.00021 0.00021 2.09944 A36 1.72638 0.00000 0.00000 0.00128 0.00128 1.72766 A37 1.73923 0.00001 0.00000 0.00008 0.00008 1.73931 A38 1.63487 0.00000 0.00000 0.00132 0.00132 1.63619 A39 2.08104 0.00000 0.00000 -0.00028 -0.00029 2.08076 A40 2.09918 0.00000 0.00000 -0.00061 -0.00061 2.09857 A41 2.01664 0.00000 0.00000 -0.00029 -0.00029 2.01635 A42 1.91114 0.00000 0.00000 0.00004 0.00004 1.91118 A43 1.87921 0.00000 0.00000 0.00021 0.00021 1.87942 A44 1.96760 0.00000 0.00000 -0.00009 -0.00009 1.96751 A45 1.84435 0.00000 0.00000 -0.00014 -0.00014 1.84421 A46 1.94883 0.00000 0.00000 0.00006 0.00006 1.94889 A47 1.90733 0.00000 0.00000 -0.00008 -0.00008 1.90725 A48 2.15585 0.00000 0.00000 0.00014 0.00014 2.15599 A49 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A50 1.91116 -0.00001 0.00000 -0.00008 -0.00008 1.91108 A51 1.87955 0.00000 0.00000 -0.00016 -0.00016 1.87939 A52 1.94888 0.00000 0.00000 0.00001 0.00001 1.94889 A53 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A54 1.84412 0.00000 0.00000 0.00016 0.00016 1.84428 A55 2.15641 -0.00001 0.00000 -0.00030 -0.00030 2.15611 D1 0.09900 -0.00001 0.00000 -0.00145 -0.00145 0.09755 D2 2.69291 0.00001 0.00000 0.00266 0.00266 2.69556 D3 -1.91109 -0.00001 0.00000 0.00011 0.00011 -1.91098 D4 -0.15718 0.00001 0.00000 0.00048 0.00048 -0.15670 D5 1.92833 0.00001 0.00000 0.00063 0.00063 1.92896 D6 -2.23967 0.00001 0.00000 0.00039 0.00039 -2.23927 D7 2.50962 -0.00001 0.00000 -0.00262 -0.00261 2.50701 D8 0.00521 -0.00003 0.00000 -0.00716 -0.00716 -0.00195 D9 -1.76321 -0.00001 0.00000 -0.00348 -0.00348 -1.76669 D10 -0.00136 0.00002 0.00000 0.00188 0.00188 0.00053 D11 -2.50577 0.00000 0.00000 -0.00266 -0.00266 -2.50843 D12 2.00900 0.00002 0.00000 0.00102 0.00102 2.01002 D13 -2.01044 0.00001 0.00000 0.00096 0.00096 -2.00948 D14 1.76833 -0.00002 0.00000 -0.00358 -0.00358 1.76475 D15 -0.00009 0.00001 0.00000 0.00010 0.00010 0.00001 D16 -2.69661 0.00001 0.00000 0.00240 0.00240 -2.69421 D17 -0.09683 -0.00001 0.00000 -0.00156 -0.00156 -0.09840 D18 1.91097 -0.00001 0.00000 0.00000 0.00000 1.91098 D19 1.25635 0.00000 0.00000 -0.00024 -0.00024 1.25611 D20 -0.87084 0.00000 0.00000 -0.00035 -0.00035 -0.87119 D21 -2.90753 0.00000 0.00000 -0.00035 -0.00035 -2.90788 D22 -0.98632 0.00000 0.00000 -0.00025 -0.00025 -0.98657 D23 -3.11351 -0.00001 0.00000 -0.00035 -0.00035 -3.11386 D24 1.13298 -0.00001 0.00000 -0.00036 -0.00036 1.13263 D25 -3.02061 0.00001 0.00000 -0.00030 -0.00030 -3.02090 D26 1.13539 0.00001 0.00000 -0.00040 -0.00040 1.13498 D27 -0.90130 0.00001 0.00000 -0.00041 -0.00041 -0.90171 D28 3.02109 0.00000 0.00000 -0.00028 -0.00028 3.02081 D29 -1.13467 0.00000 0.00000 -0.00049 -0.00049 -1.13516 D30 0.90203 -0.00001 0.00000 -0.00047 -0.00047 0.90156 D31 0.98670 0.00000 0.00000 -0.00020 -0.00020 0.98649 D32 3.11412 -0.00001 0.00000 -0.00041 -0.00041 3.11371 D33 -1.13237 -0.00001 0.00000 -0.00039 -0.00039 -1.13276 D34 -1.25586 0.00000 0.00000 -0.00034 -0.00034 -1.25620 D35 0.87156 -0.00001 0.00000 -0.00054 -0.00054 0.87102 D36 2.90826 -0.00001 0.00000 -0.00052 -0.00052 2.90773 D37 0.15635 0.00000 0.00000 0.00067 0.00067 0.15702 D38 -1.92937 0.00000 0.00000 0.00082 0.00082 -1.92855 D39 2.23900 0.00000 0.00000 0.00054 0.00054 2.23954 D40 -0.48317 0.00000 0.00000 -0.00001 -0.00001 -0.48318 D41 -1.57556 0.00000 0.00000 -0.00014 -0.00014 -1.57570 D42 1.57566 0.00001 0.00000 -0.00001 -0.00001 1.57565 D43 0.48327 0.00001 0.00000 -0.00014 -0.00014 0.48314 D44 -2.59561 0.00001 0.00000 0.00035 0.00035 -2.59526 D45 2.59518 0.00001 0.00000 0.00023 0.00023 2.59541 D46 -1.26493 -0.00001 0.00000 -0.00131 -0.00131 -1.26624 D47 0.45600 0.00000 0.00000 -0.00092 -0.00092 0.45509 D48 1.26713 0.00000 0.00000 -0.00115 -0.00115 1.26598 D49 -0.45455 0.00000 0.00000 -0.00086 -0.00086 -0.45541 D50 1.75911 -0.00001 0.00000 0.00108 0.00108 1.76018 D51 -0.09910 0.00001 0.00000 0.00215 0.00215 -0.09695 D52 -2.78254 0.00000 0.00000 -0.00107 -0.00107 -2.78361 D53 -1.13900 -0.00001 0.00000 0.00017 0.00017 -1.13884 D54 -2.99721 0.00000 0.00000 0.00124 0.00124 -2.99597 D55 0.60253 -0.00001 0.00000 -0.00197 -0.00197 0.60056 D56 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00006 D57 -2.90071 0.00001 0.00000 0.00097 0.00097 -2.89974 D58 2.89937 0.00001 0.00000 0.00096 0.00096 2.90033 D59 -0.00132 0.00001 0.00000 0.00185 0.00185 0.00053 D60 -0.95911 0.00000 0.00000 0.00028 0.00028 -0.95883 D61 -2.95631 0.00000 0.00000 0.00032 0.00032 -2.95599 D62 1.22176 0.00000 0.00000 0.00033 0.00033 1.22208 D63 -2.75220 0.00000 0.00000 0.00245 0.00245 -2.74975 D64 1.53379 0.00000 0.00000 0.00249 0.00249 1.53627 D65 -0.57133 0.00000 0.00000 0.00250 0.00250 -0.56884 D66 0.83141 -0.00001 0.00000 -0.00063 -0.00063 0.83078 D67 -1.16579 -0.00001 0.00000 -0.00059 -0.00059 -1.16638 D68 3.01228 -0.00001 0.00000 -0.00058 -0.00058 3.01169 D69 1.13862 -0.00001 0.00000 0.00020 0.00020 1.13882 D70 2.99555 0.00000 0.00000 0.00101 0.00101 2.99655 D71 -0.59957 0.00000 0.00000 -0.00200 -0.00200 -0.60157 D72 -1.76082 0.00000 0.00000 0.00111 0.00111 -1.75971 D73 0.09611 0.00001 0.00000 0.00192 0.00192 0.09802 D74 2.78418 0.00000 0.00000 -0.00109 -0.00109 2.78309 D75 -1.22247 0.00000 0.00000 0.00033 0.00033 -1.22214 D76 0.95839 0.00000 0.00000 0.00032 0.00032 0.95871 D77 2.95552 0.00000 0.00000 0.00038 0.00038 2.95590 D78 0.56732 0.00000 0.00000 0.00252 0.00252 0.56985 D79 2.74819 0.00000 0.00000 0.00251 0.00251 2.75070 D80 -1.53787 0.00000 0.00000 0.00257 0.00257 -1.53530 D81 -3.01185 -0.00001 0.00000 -0.00037 -0.00037 -3.01222 D82 -0.83098 -0.00001 0.00000 -0.00039 -0.00039 -0.83137 D83 1.16614 -0.00001 0.00000 -0.00032 -0.00032 1.16582 D84 1.76879 0.00000 0.00000 0.00198 0.00198 1.77077 D85 -2.49487 0.00000 0.00000 0.00217 0.00217 -2.49270 D86 -0.42290 0.00000 0.00000 0.00202 0.00202 -0.42088 D87 0.00214 0.00000 0.00000 -0.00263 -0.00263 -0.00048 D88 -2.15801 0.00001 0.00000 -0.00257 -0.00257 -2.16057 D89 2.09139 0.00000 0.00000 -0.00278 -0.00278 2.08861 D90 2.16231 0.00000 0.00000 -0.00259 -0.00259 2.15972 D91 0.00216 0.00000 0.00000 -0.00253 -0.00253 -0.00037 D92 -2.03162 0.00000 0.00000 -0.00275 -0.00275 -2.03437 D93 -2.08680 0.00000 0.00000 -0.00278 -0.00278 -2.08958 D94 2.03624 0.00000 0.00000 -0.00272 -0.00272 2.03352 D95 0.00245 0.00000 0.00000 -0.00294 -0.00294 -0.00049 D96 -1.77199 0.00000 0.00000 0.00195 0.00195 -1.77004 D97 0.41961 -0.00001 0.00000 0.00196 0.00196 0.42157 D98 2.49139 -0.00001 0.00000 0.00209 0.00209 2.49348 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003428 0.001800 NO RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-4.684284D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.822837 -1.148162 -0.249744 2 6 0 0.739790 0.695302 -0.997276 3 1 0 0.460556 1.345813 -1.809329 4 6 0 0.739916 -0.693911 -0.998625 5 1 0 0.459347 -1.343359 -1.811001 6 8 0 1.823351 1.147793 -0.247863 7 6 0 2.432189 -0.000765 0.334544 8 1 0 2.266091 -0.001693 1.420565 9 1 0 3.508686 -0.000879 0.118213 10 6 0 -2.118577 -0.702800 -0.657731 11 1 0 -2.684193 -1.242560 -1.414795 12 6 0 -1.176939 -1.364451 0.115612 13 1 0 -1.074802 -2.444545 0.020593 14 6 0 -2.118068 0.704953 -0.656738 15 1 0 -2.683314 1.246225 -1.412980 16 6 0 -1.175319 1.364581 0.117214 17 1 0 -1.072750 2.444810 0.024114 18 6 0 -0.730060 -0.780125 1.440112 19 1 0 0.252682 -1.185093 1.705579 20 1 0 -1.419721 -1.143200 2.214789 21 6 0 -0.729488 0.778044 1.441186 22 1 0 0.253427 1.181916 1.707566 23 1 0 -1.419238 1.140591 2.216005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.264985 0.000000 3 H 3.241609 1.077296 0.000000 4 C 1.392798 1.389214 2.212635 0.000000 5 H 2.082002 2.212903 2.689173 1.077245 0.000000 6 O 2.295956 1.393009 2.081970 2.264807 3.241874 7 C 1.424507 2.263287 3.208863 2.263090 3.209054 8 H 2.073836 2.943018 3.938013 2.942933 3.937945 9 H 2.072133 3.065252 3.849688 3.064915 3.850011 10 C 3.987423 3.200037 3.489257 2.878762 2.895866 11 H 4.656133 3.956424 4.092038 3.492669 3.170013 12 C 3.029673 3.025715 3.705714 2.316351 2.527789 13 H 3.185907 3.766623 4.480263 2.719693 2.630773 14 C 4.373833 2.878092 2.896286 3.200278 3.488693 15 H 5.233699 3.491986 3.170320 3.956554 4.091539 16 C 3.929055 2.314663 2.527451 3.024998 3.704469 17 H 4.622647 2.718329 2.630653 3.766074 4.479419 18 C 3.083561 3.205964 4.061532 2.848807 3.507372 19 H 2.507994 3.328450 4.336274 2.791303 3.526201 20 H 4.072853 4.284967 5.091577 3.897682 4.447241 21 C 3.617164 2.848109 3.507765 3.206006 4.060838 22 H 3.423940 2.790969 3.526799 3.328492 4.335865 23 H 4.672190 3.896776 4.447366 4.284996 5.090764 6 7 8 9 10 6 O 0.000000 7 C 1.424453 0.000000 8 H 2.073883 1.098650 0.000000 9 H 2.072152 1.098019 1.800046 0.000000 10 C 4.373955 4.710300 4.902670 5.723711 0.000000 11 H 5.233877 5.547937 5.838178 6.499510 1.088305 12 C 3.930041 3.864372 3.926126 4.880001 1.386551 13 H 4.623447 4.285979 4.369098 5.195132 2.140857 14 C 3.987239 4.710150 4.902589 5.723557 1.407753 15 H 4.655880 5.547720 5.838055 6.499284 2.165185 16 C 3.028581 3.863355 3.925395 4.878974 2.400904 17 H 3.184906 4.285066 4.368444 5.194208 3.386165 18 C 3.617463 3.439404 3.095683 4.507949 2.516924 19 H 3.424221 2.834187 2.352761 3.810991 3.382411 20 H 4.672347 4.435954 3.939421 5.476287 2.988934 21 C 3.083276 3.439099 3.095466 4.507671 2.920260 22 H 2.507893 2.833888 2.352469 3.810742 3.843590 23 H 4.072479 4.435772 3.939440 5.476141 3.485043 11 12 13 14 15 11 H 0.000000 12 C 2.151469 0.000000 13 H 2.468855 1.089066 0.000000 14 C 2.165168 2.400975 3.386225 0.000000 15 H 2.488786 3.379555 4.273667 1.088293 0.000000 16 C 3.379487 2.729033 3.811677 1.386682 2.151639 17 H 4.273629 3.811784 4.889357 2.140876 2.468959 18 C 3.490412 1.515070 2.214537 2.920411 4.007672 19 H 4.285471 2.145688 2.487491 3.843601 4.925118 20 H 3.844821 2.124721 2.574289 3.485545 4.524017 21 C 4.007535 2.558836 3.538701 2.516899 3.490400 22 H 4.925122 3.326296 4.214414 3.382516 4.285603 23 H 4.523520 3.278047 4.218017 2.988444 3.844292 16 17 18 19 20 16 C 0.000000 17 H 1.089074 0.000000 18 C 2.558921 3.538741 0.000000 19 H 3.326097 4.214295 1.095560 0.000000 20 H 3.278493 4.218206 1.098900 1.748708 0.000000 21 C 1.515154 2.214505 1.558169 2.210988 2.183131 22 H 2.145670 2.487500 2.210968 2.367009 2.909100 23 H 2.124757 2.573991 2.183146 2.909408 2.283791 21 22 23 21 C 0.000000 22 H 1.095534 0.000000 23 H 1.098881 1.748722 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 8 0 1.815687 -1.148035 -0.186102 2 6 0 0.758387 0.695181 -0.970211 3 1 0 0.506730 1.345508 -1.791374 4 6 0 0.758683 -0.694033 -0.971284 5 1 0 0.505820 -1.343664 -1.792561 6 8 0 1.815931 1.147920 -0.184654 7 6 0 2.404818 -0.000467 0.418244 8 1 0 2.202070 -0.001203 1.498024 9 1 0 3.488018 -0.000519 0.238459 10 6 0 -2.109706 -0.703132 -0.727299 11 1 0 -2.649334 -1.243092 -1.502962 12 6 0 -1.194713 -1.364544 0.077590 13 1 0 -1.089323 -2.444647 -0.013707 14 6 0 -2.109358 0.704621 -0.726564 15 1 0 -2.648742 1.245693 -1.501603 16 6 0 -1.193394 1.364488 0.078714 17 1 0 -1.087831 2.444709 -0.011074 18 6 0 -0.792956 -0.779920 1.416338 19 1 0 0.180277 -1.184742 1.714982 20 1 0 -1.508401 -1.142913 2.167308 21 6 0 -0.792562 0.778248 1.417127 22 1 0 0.180742 1.182266 1.716531 23 1 0 -1.508165 1.140877 2.168094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100967 1.0126454 0.9485804 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5186562082 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Exo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001213 -0.000006 0.000287 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668892 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000017180 0.000027970 0.000000989 2 6 0.000048273 0.000016568 -0.000009239 3 1 -0.000008964 -0.000001669 0.000007764 4 6 -0.000059831 -0.000025814 0.000025197 5 1 0.000014428 -0.000000623 -0.000013694 6 8 -0.000002803 -0.000022681 0.000014446 7 6 -0.000022951 0.000005476 -0.000014757 8 1 -0.000012330 0.000000839 0.000002443 9 1 -0.000000247 0.000004174 -0.000000429 10 6 -0.000034652 0.000013918 -0.000012047 11 1 -0.000000783 0.000001766 0.000000602 12 6 0.000049250 -0.000008694 -0.000008115 13 1 -0.000014186 -0.000002494 0.000004563 14 6 0.000027700 -0.000002932 0.000010043 15 1 0.000001714 0.000000300 -0.000002406 16 6 -0.000024432 -0.000013697 0.000004358 17 1 0.000007116 -0.000001419 -0.000006187 18 6 -0.000004778 0.000001161 0.000024373 19 1 0.000002965 -0.000002070 -0.000020389 20 1 0.000005636 0.000001684 0.000001607 21 6 -0.000002017 0.000005115 -0.000003098 22 1 0.000013429 0.000003155 -0.000007210 23 1 0.000000282 -0.000000033 0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059831 RMS 0.000016311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025378 RMS 0.000005062 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00102 0.00114 0.00219 0.00481 Eigenvalues --- 0.00518 0.01369 0.01407 0.01470 0.01493 Eigenvalues --- 0.01791 0.01989 0.02302 0.02352 0.02529 Eigenvalues --- 0.02901 0.03115 0.03312 0.03338 0.03732 Eigenvalues --- 0.04111 0.04286 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05448 0.05460 0.06147 0.06463 Eigenvalues --- 0.08227 0.08331 0.08877 0.09344 0.11188 Eigenvalues --- 0.11770 0.12156 0.12719 0.15489 0.16205 Eigenvalues --- 0.16909 0.18902 0.23028 0.23913 0.25533 Eigenvalues --- 0.26021 0.27568 0.28228 0.29805 0.30385 Eigenvalues --- 0.30981 0.32067 0.33293 0.33988 0.35163 Eigenvalues --- 0.35186 0.36042 0.36145 0.38808 0.38925 Eigenvalues --- 0.40738 0.40981 0.43196 Eigenvectors required to have negative eigenvalues: R8 R6 D11 D7 D2 1 -0.56558 -0.56428 0.17191 -0.17124 -0.14984 D16 R4 D14 D9 D55 1 0.14929 0.13123 0.11608 -0.11529 0.10622 RFO step: Lambda0=5.638039251D-09 Lambda=-2.08327914D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048940 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63201 0.00000 0.00000 0.00018 0.00018 2.63219 R2 2.69193 -0.00001 0.00000 -0.00014 -0.00014 2.69179 R3 2.03579 0.00000 0.00000 -0.00005 -0.00005 2.03575 R4 2.62523 0.00000 0.00000 0.00001 0.00001 2.62524 R5 2.63240 -0.00001 0.00000 -0.00021 -0.00021 2.63220 R6 4.37408 0.00000 0.00000 0.00177 0.00177 4.37585 R7 2.03570 0.00001 0.00000 0.00005 0.00005 2.03575 R8 4.37727 -0.00001 0.00000 -0.00132 -0.00132 4.37595 R9 2.69183 -0.00002 0.00000 -0.00004 -0.00004 2.69178 R10 2.07615 -0.00001 0.00000 0.00003 0.00003 2.07618 R11 2.07496 0.00000 0.00000 -0.00003 -0.00003 2.07492 R12 4.44607 0.00000 0.00000 -0.00443 -0.00443 4.44165 R13 4.44552 -0.00001 0.00000 -0.00378 -0.00378 4.44174 R14 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R15 2.62020 0.00003 0.00000 0.00010 0.00010 2.62030 R16 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R17 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R18 2.86307 0.00001 0.00000 0.00009 0.00009 2.86316 R19 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R20 2.62045 -0.00002 0.00000 -0.00015 -0.00015 2.62030 R21 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R22 2.86323 -0.00001 0.00000 -0.00006 -0.00006 2.86316 R23 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R24 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R25 2.94451 0.00000 0.00000 0.00002 0.00002 2.94453 R26 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R27 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 A1 1.86548 0.00000 0.00000 -0.00001 -0.00001 1.86547 A2 2.21821 0.00000 0.00000 0.00030 0.00030 2.21852 A3 1.99435 0.00000 0.00000 0.00018 0.00018 1.99453 A4 1.54468 0.00000 0.00000 -0.00050 -0.00050 1.54418 A5 1.90211 0.00000 0.00000 0.00018 0.00018 1.90228 A6 1.86470 0.00000 0.00000 -0.00040 -0.00040 1.86430 A7 1.86568 0.00000 0.00000 -0.00016 -0.00016 1.86552 A8 1.90254 -0.00001 0.00000 -0.00026 -0.00026 1.90228 A9 1.99474 0.00000 0.00000 -0.00021 -0.00021 1.99453 A10 1.86540 0.00001 0.00000 0.00013 0.00013 1.86553 A11 2.21879 0.00000 0.00000 -0.00026 -0.00026 2.21853 A12 1.86391 0.00000 0.00000 0.00037 0.00037 1.86429 A13 1.54350 0.00000 0.00000 0.00066 0.00066 1.54416 A14 1.86556 0.00000 0.00000 -0.00010 -0.00010 1.86546 A15 1.87436 0.00000 0.00000 -0.00004 -0.00004 1.87433 A16 1.91782 0.00000 0.00000 0.00007 0.00007 1.91789 A17 1.91610 0.00000 0.00000 0.00005 0.00005 1.91615 A18 1.91795 0.00000 0.00000 -0.00006 -0.00006 1.91789 A19 1.91619 0.00000 0.00000 -0.00004 -0.00004 1.91615 A20 1.92088 0.00000 0.00000 0.00002 0.00002 1.92090 A21 1.82301 0.00000 0.00000 0.00072 0.00072 1.82373 A22 1.82298 0.00000 0.00000 0.00078 0.00078 1.82375 A23 1.05427 0.00000 0.00000 0.00111 0.00111 1.05538 A24 2.09934 0.00001 0.00000 0.00005 0.00005 2.09938 A25 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A26 2.06753 -0.00001 0.00000 -0.00011 -0.00011 2.06741 A27 1.72699 0.00000 0.00000 0.00035 0.00035 1.72735 A28 1.73911 0.00001 0.00000 0.00017 0.00017 1.73928 A29 1.63564 0.00000 0.00000 0.00010 0.00010 1.63573 A30 2.08092 0.00000 0.00000 -0.00011 -0.00011 2.08081 A31 2.09886 0.00000 0.00000 -0.00007 -0.00008 2.09878 A32 2.01652 0.00000 0.00000 -0.00009 -0.00009 2.01643 A33 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A34 2.06727 0.00001 0.00000 0.00014 0.00014 2.06741 A35 2.09944 -0.00001 0.00000 -0.00005 -0.00005 2.09939 A36 1.72766 0.00000 0.00000 -0.00029 -0.00029 1.72737 A37 1.73931 0.00000 0.00000 -0.00004 -0.00004 1.73926 A38 1.63619 0.00000 0.00000 -0.00042 -0.00042 1.63577 A39 2.08076 0.00000 0.00000 0.00007 0.00007 2.08082 A40 2.09857 0.00000 0.00000 0.00020 0.00020 2.09876 A41 2.01635 0.00000 0.00000 0.00007 0.00007 2.01642 A42 1.91118 0.00000 0.00000 -0.00019 -0.00019 1.91099 A43 1.87942 0.00000 0.00000 0.00006 0.00006 1.87948 A44 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A45 1.84421 0.00000 0.00000 0.00007 0.00007 1.84427 A46 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A47 1.90725 0.00000 0.00000 0.00003 0.00003 1.90729 A48 2.15599 0.00000 0.00000 -0.00018 -0.00018 2.15581 A49 1.96753 0.00000 0.00000 0.00000 0.00000 1.96752 A50 1.91108 0.00000 0.00000 -0.00008 -0.00008 1.91100 A51 1.87939 0.00000 0.00000 0.00007 0.00007 1.87946 A52 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A53 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A54 1.84428 0.00000 0.00000 0.00000 0.00000 1.84428 A55 2.15611 0.00000 0.00000 -0.00035 -0.00035 2.15576 D1 0.09755 0.00001 0.00000 0.00119 0.00119 0.09874 D2 2.69556 -0.00001 0.00000 0.00007 0.00007 2.69563 D3 -1.91098 0.00000 0.00000 0.00081 0.00081 -1.91016 D4 -0.15670 0.00000 0.00000 -0.00139 -0.00139 -0.15808 D5 1.92896 0.00000 0.00000 -0.00144 -0.00144 1.92752 D6 -2.23927 0.00000 0.00000 -0.00134 -0.00134 -2.24061 D7 2.50701 0.00000 0.00000 0.00063 0.00063 2.50764 D8 -0.00195 0.00001 0.00000 0.00192 0.00192 -0.00003 D9 -1.76669 0.00000 0.00000 0.00085 0.00085 -1.76584 D10 0.00053 -0.00001 0.00000 -0.00054 -0.00054 -0.00001 D11 -2.50843 0.00001 0.00000 0.00075 0.00075 -2.50768 D12 2.01002 0.00000 0.00000 -0.00032 -0.00032 2.00970 D13 -2.00948 -0.00001 0.00000 -0.00023 -0.00023 -2.00971 D14 1.76475 0.00001 0.00000 0.00106 0.00106 1.76581 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -2.69421 0.00000 0.00000 -0.00138 -0.00138 -2.69559 D17 -0.09840 0.00001 0.00000 -0.00033 -0.00033 -0.09873 D18 1.91098 0.00000 0.00000 -0.00079 -0.00079 1.91019 D19 1.25611 0.00000 0.00000 0.00012 0.00012 1.25623 D20 -0.87119 0.00000 0.00000 0.00015 0.00015 -0.87104 D21 -2.90788 0.00000 0.00000 0.00017 0.00017 -2.90771 D22 -0.98657 0.00000 0.00000 0.00006 0.00006 -0.98651 D23 -3.11386 0.00000 0.00000 0.00009 0.00009 -3.11377 D24 1.13263 0.00001 0.00000 0.00012 0.00012 1.13274 D25 -3.02090 0.00000 0.00000 0.00013 0.00013 -3.02077 D26 1.13498 0.00000 0.00000 0.00016 0.00016 1.13515 D27 -0.90171 0.00000 0.00000 0.00019 0.00019 -0.90152 D28 3.02081 -0.00001 0.00000 -0.00005 -0.00005 3.02077 D29 -1.13516 -0.00001 0.00000 -0.00001 -0.00001 -1.13516 D30 0.90156 -0.00001 0.00000 -0.00005 -0.00005 0.90151 D31 0.98649 0.00000 0.00000 0.00001 0.00001 0.98650 D32 3.11371 0.00000 0.00000 0.00005 0.00005 3.11376 D33 -1.13276 0.00000 0.00000 0.00000 0.00000 -1.13276 D34 -1.25620 0.00000 0.00000 -0.00004 -0.00004 -1.25624 D35 0.87102 0.00000 0.00000 0.00000 0.00000 0.87102 D36 2.90773 0.00000 0.00000 -0.00004 -0.00004 2.90769 D37 0.15702 0.00000 0.00000 0.00105 0.00105 0.15808 D38 -1.92855 0.00000 0.00000 0.00103 0.00103 -1.92753 D39 2.23954 0.00000 0.00000 0.00106 0.00106 2.24060 D40 -0.48318 0.00000 0.00000 0.00073 0.00073 -0.48245 D41 -1.57570 -0.00001 0.00000 -0.00066 -0.00066 -1.57636 D42 1.57565 0.00000 0.00000 0.00069 0.00069 1.57634 D43 0.48314 0.00000 0.00000 -0.00070 -0.00070 0.48244 D44 -2.59526 0.00000 0.00000 0.00062 0.00062 -2.59464 D45 2.59541 -0.00001 0.00000 -0.00077 -0.00077 2.59464 D46 -1.26624 0.00000 0.00000 -0.00142 -0.00142 -1.26766 D47 0.45509 0.00000 0.00000 -0.00071 -0.00071 0.45438 D48 1.26598 0.00000 0.00000 0.00161 0.00161 1.26759 D49 -0.45541 0.00000 0.00000 0.00099 0.00099 -0.45442 D50 1.76018 0.00000 0.00000 -0.00017 -0.00017 1.76001 D51 -0.09695 0.00000 0.00000 -0.00056 -0.00056 -0.09751 D52 -2.78361 0.00000 0.00000 0.00014 0.00014 -2.78347 D53 -1.13884 0.00000 0.00000 0.00003 0.00003 -1.13881 D54 -2.99597 0.00000 0.00000 -0.00036 -0.00036 -2.99633 D55 0.60056 0.00000 0.00000 0.00034 0.00034 0.60090 D56 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D57 -2.89974 0.00000 0.00000 -0.00033 -0.00033 -2.90007 D58 2.90033 0.00000 0.00000 -0.00026 -0.00026 2.90008 D59 0.00053 -0.00001 0.00000 -0.00053 -0.00053 0.00001 D60 -0.95883 0.00000 0.00000 0.00024 0.00024 -0.95859 D61 -2.95599 0.00000 0.00000 0.00023 0.00023 -2.95577 D62 1.22208 0.00000 0.00000 0.00014 0.00014 1.22222 D63 -2.74975 0.00000 0.00000 -0.00022 -0.00022 -2.74997 D64 1.53627 0.00000 0.00000 -0.00023 -0.00023 1.53604 D65 -0.56884 0.00000 0.00000 -0.00032 -0.00032 -0.56916 D66 0.83078 0.00001 0.00000 0.00046 0.00046 0.83125 D67 -1.16638 0.00001 0.00000 0.00045 0.00045 -1.16593 D68 3.01169 0.00000 0.00000 0.00036 0.00036 3.01206 D69 1.13882 0.00000 0.00000 0.00000 0.00000 1.13882 D70 2.99655 0.00000 0.00000 -0.00021 -0.00021 2.99634 D71 -0.60157 0.00000 0.00000 0.00063 0.00063 -0.60094 D72 -1.75971 0.00000 0.00000 -0.00027 -0.00027 -1.75998 D73 0.09802 0.00000 0.00000 -0.00049 -0.00049 0.09754 D74 2.78309 0.00000 0.00000 0.00036 0.00036 2.78344 D75 -1.22214 0.00000 0.00000 -0.00004 -0.00004 -1.22218 D76 0.95871 0.00000 0.00000 -0.00007 -0.00007 0.95864 D77 2.95590 0.00000 0.00000 -0.00007 -0.00007 2.95583 D78 0.56985 0.00000 0.00000 -0.00060 -0.00060 0.56925 D79 2.75070 0.00000 0.00000 -0.00063 -0.00063 2.75007 D80 -1.53530 0.00000 0.00000 -0.00064 -0.00064 -1.53594 D81 -3.01222 0.00000 0.00000 0.00021 0.00021 -3.01201 D82 -0.83137 0.00000 0.00000 0.00018 0.00018 -0.83119 D83 1.16582 0.00000 0.00000 0.00017 0.00017 1.16599 D84 1.77077 0.00000 0.00000 0.00051 0.00051 1.77129 D85 -2.49270 0.00000 0.00000 0.00053 0.00053 -2.49218 D86 -0.42088 0.00001 0.00000 0.00062 0.00062 -0.42026 D87 -0.00048 0.00000 0.00000 0.00043 0.00043 -0.00005 D88 -2.16057 0.00000 0.00000 0.00052 0.00052 -2.16005 D89 2.08861 0.00000 0.00000 0.00051 0.00051 2.08912 D90 2.15972 0.00000 0.00000 0.00021 0.00021 2.15992 D91 -0.00037 0.00000 0.00000 0.00029 0.00029 -0.00007 D92 -2.03437 0.00000 0.00000 0.00029 0.00029 -2.03409 D93 -2.08958 0.00000 0.00000 0.00033 0.00033 -2.08925 D94 2.03352 0.00000 0.00000 0.00041 0.00041 2.03393 D95 -0.00049 0.00000 0.00000 0.00041 0.00041 -0.00008 D96 -1.77004 0.00000 0.00000 -0.00117 -0.00117 -1.77121 D97 0.42157 0.00000 0.00000 -0.00121 -0.00121 0.42035 D98 2.49348 0.00000 0.00000 -0.00121 -0.00121 2.49227 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003639 0.001800 NO RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-1.013439D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.822845 -1.148278 -0.249992 2 6 0 0.740071 0.695124 -0.997692 3 1 0 0.460375 1.345810 -1.809413 4 6 0 0.739680 -0.694094 -0.998743 5 1 0 0.459594 -1.343407 -1.811428 6 8 0 1.823486 1.147570 -0.248244 7 6 0 2.431564 -0.000966 0.334945 8 1 0 2.264165 -0.001744 1.420784 9 1 0 3.508296 -0.001106 0.119878 10 6 0 -2.118594 -0.702796 -0.657640 11 1 0 -2.684318 -1.242574 -1.414600 12 6 0 -1.176514 -1.364310 0.115377 13 1 0 -1.074574 -2.444441 0.020512 14 6 0 -2.118173 0.704959 -0.656588 15 1 0 -2.683574 1.246205 -1.412742 16 6 0 -1.175691 1.364748 0.117411 17 1 0 -1.073107 2.444960 0.024176 18 6 0 -0.729579 -0.779995 1.439919 19 1 0 0.253254 -1.184914 1.705061 20 1 0 -1.419052 -1.143214 2.214677 21 6 0 -0.729150 0.778182 1.441093 22 1 0 0.253888 1.182157 1.706917 23 1 0 -1.418487 1.140611 2.216343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.264859 0.000000 3 H 3.241696 1.077271 0.000000 4 C 1.392895 1.389218 2.212783 0.000000 5 H 2.081972 2.212790 2.689218 1.077271 0.000000 6 O 2.295848 1.392899 2.081975 2.264864 3.241714 7 C 1.424435 2.263098 3.208997 2.263100 3.209007 8 H 2.073836 2.942366 3.937478 2.942365 3.937477 9 H 2.072089 3.065415 3.850476 3.065417 3.850493 10 C 3.987427 3.200278 3.489190 2.878568 2.896319 11 H 4.656149 3.956631 4.092030 3.492496 3.170462 12 C 3.029243 3.025473 3.705262 2.315653 2.527818 13 H 3.185632 3.766503 4.480033 2.719212 2.630960 14 C 4.373949 2.878543 2.896309 3.200272 3.489175 15 H 5.233865 3.492463 3.170439 3.956617 4.092010 16 C 3.929567 2.315598 2.527790 3.025438 3.705223 17 H 4.623101 2.719146 2.630922 3.766460 4.479994 18 C 3.083229 3.205900 4.061182 2.848363 3.507538 19 H 2.507427 3.328124 4.335780 2.790711 3.526102 20 H 4.072409 4.284929 5.091246 3.897165 4.447348 21 C 3.617139 2.848365 3.507557 3.205909 4.061175 22 H 3.423747 2.790786 3.526187 3.328198 4.335843 23 H 4.672050 3.897159 4.447352 4.284927 5.091215 6 7 8 9 10 6 O 0.000000 7 C 1.424430 0.000000 8 H 2.073831 1.098667 0.000000 9 H 2.072089 1.098001 1.800061 0.000000 10 C 4.373952 4.709748 4.901010 5.723530 0.000000 11 H 5.233878 5.547499 5.836656 6.499565 1.088299 12 C 3.929600 3.863307 3.924149 4.879118 1.386604 13 H 4.623151 4.285142 4.367460 5.194465 2.140840 14 C 3.987396 4.709732 4.900999 5.723512 1.407755 15 H 4.656111 5.547475 5.836640 6.499535 2.165176 16 C 3.029181 3.863261 3.924117 4.879068 2.400938 17 H 3.185544 4.285073 4.367409 5.194387 3.386190 18 C 3.617118 3.438121 3.093306 4.506525 2.516958 19 H 3.423669 2.832663 2.350418 3.809134 3.382375 20 H 4.672015 4.434565 3.936916 5.474610 2.988901 21 C 3.083222 3.438131 3.093321 4.506534 2.920364 22 H 2.507487 2.832729 2.350470 3.809196 3.843546 23 H 4.072423 4.434607 3.936980 5.474657 3.485408 11 12 13 14 15 11 H 0.000000 12 C 2.151540 0.000000 13 H 2.468868 1.089071 0.000000 14 C 2.165176 2.400942 3.386190 0.000000 15 H 2.488780 3.379521 4.273636 1.088299 0.000000 16 C 3.379518 2.729058 3.811762 1.386603 2.151541 17 H 4.273639 3.811764 4.889402 2.140843 2.468876 18 C 3.490454 1.515119 2.214525 2.920381 4.007650 19 H 4.285434 2.145581 2.487417 3.843524 4.925038 20 H 3.844792 2.124798 2.574143 3.485495 4.523992 21 C 4.007633 2.558892 3.538738 2.516944 3.490442 22 H 4.925063 3.326190 4.214378 3.382388 4.285447 23 H 4.523898 3.278297 4.218121 2.988826 3.844718 16 17 18 19 20 16 C 0.000000 17 H 1.089070 0.000000 18 C 2.558900 3.538739 0.000000 19 H 3.326153 4.214332 1.095546 0.000000 20 H 3.278357 4.218171 1.098886 1.748730 0.000000 21 C 1.515121 2.214522 1.558178 2.211005 2.183154 22 H 2.145593 2.487409 2.211003 2.367071 2.909278 23 H 2.124783 2.574142 2.183152 2.909328 2.283826 21 22 23 21 C 0.000000 22 H 1.095547 0.000000 23 H 1.098887 1.748736 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 8 0 1.815864 -1.147924 -0.185710 2 6 0 0.758511 0.694622 -0.970957 3 1 0 0.506247 1.344632 -1.792153 4 6 0 0.758511 -0.694596 -0.970985 5 1 0 0.506224 -1.344586 -1.792190 6 8 0 1.815857 1.147924 -0.185652 7 6 0 2.404168 -0.000011 0.418614 8 1 0 2.200161 -0.000037 1.498174 9 1 0 3.487555 -0.000006 0.240066 10 6 0 -2.109657 -0.703851 -0.726689 11 1 0 -2.649332 -1.244346 -1.501938 12 6 0 -1.194076 -1.364531 0.078224 13 1 0 -1.088711 -2.444703 -0.012336 14 6 0 -2.109633 0.703904 -0.726672 15 1 0 -2.649288 1.244435 -1.501909 16 6 0 -1.194022 1.364527 0.078251 17 1 0 -1.088622 2.444699 -0.012267 18 6 0 -0.792320 -0.779116 1.416681 19 1 0 0.181093 -1.183563 1.715196 20 1 0 -1.507495 -1.141959 2.167960 21 6 0 -0.792330 0.779062 1.416708 22 1 0 0.181057 1.183508 1.715309 23 1 0 -1.507572 1.141866 2.167943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100725 1.0127359 0.9486740 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5327075284 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Exo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000283 -0.000036 -0.000070 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000001661 -0.000004174 0.000001541 2 6 -0.000003296 0.000001314 -0.000001284 3 1 -0.000001239 0.000000648 0.000000652 4 6 -0.000001217 0.000000106 -0.000002363 5 1 -0.000001055 0.000000034 0.000000552 6 8 0.000000625 0.000003361 -0.000001698 7 6 0.000003662 -0.000001025 0.000000880 8 1 -0.000001875 -0.000000212 -0.000001127 9 1 -0.000000377 -0.000000032 -0.000000229 10 6 0.000001216 -0.000001590 0.000003601 11 1 0.000000715 0.000000126 -0.000000541 12 6 -0.000001845 0.000001755 -0.000000850 13 1 0.000000599 0.000000184 -0.000001486 14 6 -0.000000504 0.000001150 0.000000776 15 1 0.000000836 -0.000000211 -0.000000580 16 6 0.000000059 -0.000001489 0.000001110 17 1 0.000000092 -0.000000143 -0.000001871 18 6 0.000000566 0.000000122 0.000000361 19 1 0.000001092 -0.000000951 0.000000235 20 1 -0.000000699 -0.000000456 0.000000352 21 6 -0.000000024 0.000000063 0.000001487 22 1 0.000000533 0.000001057 -0.000000446 23 1 0.000000472 0.000000363 0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004174 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003399 RMS 0.000000668 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03862 0.00091 0.00107 0.00219 0.00481 Eigenvalues --- 0.00517 0.01369 0.01409 0.01473 0.01493 Eigenvalues --- 0.01786 0.01989 0.02302 0.02351 0.02530 Eigenvalues --- 0.02900 0.03115 0.03310 0.03338 0.03731 Eigenvalues --- 0.04111 0.04286 0.04726 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05457 0.06143 0.06463 Eigenvalues --- 0.08227 0.08332 0.08879 0.09350 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15488 0.16207 Eigenvalues --- 0.16909 0.18911 0.23049 0.23913 0.25532 Eigenvalues --- 0.26021 0.27571 0.28228 0.29805 0.30385 Eigenvalues --- 0.30981 0.32067 0.33296 0.33995 0.35163 Eigenvalues --- 0.35186 0.36042 0.36146 0.38808 0.38925 Eigenvalues --- 0.40738 0.40984 0.43196 Eigenvectors required to have negative eigenvalues: R8 R6 D11 D7 D2 1 0.56559 0.56459 -0.17151 0.17080 0.15016 D16 R4 D14 D9 D55 1 -0.14949 -0.13096 -0.11648 0.11546 -0.10657 RFO step: Lambda0=2.998538917D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006598 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R2 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R3 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R4 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R5 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R6 4.37585 0.00000 0.00000 0.00003 0.00003 4.37587 R7 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R8 4.37595 0.00000 0.00000 -0.00005 -0.00005 4.37590 R9 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R10 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R11 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R12 4.44165 0.00000 0.00000 -0.00044 -0.00044 4.44121 R13 4.44174 0.00000 0.00000 -0.00057 -0.00057 4.44117 R14 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R15 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R16 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R17 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R18 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R21 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R22 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R24 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R25 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R26 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R27 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A1 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86544 A2 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A3 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A4 1.54418 0.00000 0.00000 -0.00003 -0.00003 1.54414 A5 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A6 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86430 A7 1.86552 0.00000 0.00000 0.00005 0.00005 1.86556 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A10 1.86553 0.00000 0.00000 0.00003 0.00003 1.86556 A11 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A12 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A13 1.54416 0.00000 0.00000 -0.00001 -0.00001 1.54414 A14 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A15 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A16 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A17 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A18 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A19 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A20 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A21 1.82373 0.00000 0.00000 0.00022 0.00022 1.82395 A22 1.82375 0.00000 0.00000 0.00020 0.00020 1.82395 A23 1.05538 0.00000 0.00000 0.00014 0.00014 1.05552 A24 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A25 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A26 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A27 1.72735 0.00000 0.00000 0.00000 0.00000 1.72735 A28 1.73928 0.00000 0.00000 -0.00003 -0.00003 1.73925 A29 1.63573 0.00000 0.00000 0.00004 0.00004 1.63577 A30 2.08081 0.00000 0.00000 0.00000 0.00000 2.08082 A31 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09877 A32 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A33 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A34 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A35 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A36 1.72737 0.00000 0.00000 -0.00002 -0.00002 1.72735 A37 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A38 1.63577 0.00000 0.00000 0.00001 0.00001 1.63578 A39 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A40 2.09876 0.00000 0.00000 0.00001 0.00001 2.09877 A41 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A42 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A43 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87946 A44 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A45 1.84427 0.00000 0.00000 0.00000 0.00000 1.84428 A46 1.94892 0.00000 0.00000 0.00001 0.00001 1.94892 A47 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A48 2.15581 0.00000 0.00000 -0.00012 -0.00012 2.15569 A49 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A50 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91100 A51 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A52 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A53 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A54 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A55 2.15576 0.00000 0.00000 -0.00006 -0.00006 2.15570 D1 0.09874 0.00000 0.00000 0.00015 0.00015 0.09889 D2 2.69563 0.00000 0.00000 0.00014 0.00014 2.69577 D3 -1.91016 0.00000 0.00000 0.00013 0.00013 -1.91003 D4 -0.15808 0.00000 0.00000 -0.00026 -0.00026 -0.15835 D5 1.92752 0.00000 0.00000 -0.00028 -0.00028 1.92724 D6 -2.24061 0.00000 0.00000 -0.00026 -0.00026 -2.24087 D7 2.50764 0.00000 0.00000 0.00001 0.00001 2.50765 D8 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D9 -1.76584 0.00000 0.00000 0.00005 0.00005 -1.76579 D10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D11 -2.50768 0.00000 0.00000 0.00004 0.00004 -2.50764 D12 2.00970 0.00000 0.00000 0.00005 0.00005 2.00975 D13 -2.00971 0.00000 0.00000 -0.00003 -0.00003 -2.00974 D14 1.76581 0.00000 0.00000 -0.00001 -0.00001 1.76580 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.69559 0.00000 0.00000 -0.00018 -0.00018 -2.69577 D17 -0.09873 0.00000 0.00000 -0.00018 -0.00018 -0.09891 D18 1.91019 0.00000 0.00000 -0.00016 -0.00016 1.91002 D19 1.25623 0.00000 0.00000 -0.00001 -0.00001 1.25622 D20 -0.87104 0.00000 0.00000 0.00001 0.00001 -0.87103 D21 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D22 -0.98651 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D23 -3.11377 0.00000 0.00000 0.00001 0.00001 -3.11376 D24 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D25 -3.02077 0.00000 0.00000 -0.00002 -0.00002 -3.02080 D26 1.13515 0.00000 0.00000 0.00000 0.00000 1.13514 D27 -0.90152 0.00000 0.00000 -0.00002 -0.00002 -0.90154 D28 3.02077 0.00000 0.00000 0.00002 0.00002 3.02079 D29 -1.13516 0.00000 0.00000 0.00002 0.00002 -1.13515 D30 0.90151 0.00000 0.00000 0.00003 0.00003 0.90153 D31 0.98650 0.00000 0.00000 0.00001 0.00001 0.98651 D32 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D33 -1.13276 0.00000 0.00000 0.00001 0.00001 -1.13275 D34 -1.25624 0.00000 0.00000 0.00001 0.00001 -1.25623 D35 0.87102 0.00000 0.00000 0.00000 0.00000 0.87102 D36 2.90769 0.00000 0.00000 0.00001 0.00001 2.90771 D37 0.15808 0.00000 0.00000 0.00028 0.00028 0.15835 D38 -1.92753 0.00000 0.00000 0.00029 0.00029 -1.92724 D39 2.24060 0.00000 0.00000 0.00027 0.00027 2.24088 D40 -0.48245 0.00000 0.00000 0.00012 0.00012 -0.48233 D41 -1.57636 0.00000 0.00000 -0.00009 -0.00009 -1.57645 D42 1.57634 0.00000 0.00000 0.00011 0.00011 1.57645 D43 0.48244 0.00000 0.00000 -0.00011 -0.00011 0.48233 D44 -2.59464 0.00000 0.00000 0.00011 0.00011 -2.59453 D45 2.59464 0.00000 0.00000 -0.00010 -0.00010 2.59453 D46 -1.26766 0.00000 0.00000 -0.00010 -0.00010 -1.26776 D47 0.45438 0.00000 0.00000 0.00004 0.00004 0.45441 D48 1.26759 0.00000 0.00000 0.00017 0.00017 1.26776 D49 -0.45442 0.00000 0.00000 0.00000 0.00000 -0.45442 D50 1.76001 0.00000 0.00000 -0.00007 -0.00007 1.75994 D51 -0.09751 0.00000 0.00000 -0.00003 -0.00003 -0.09754 D52 -2.78347 0.00000 0.00000 -0.00002 -0.00002 -2.78349 D53 -1.13881 0.00000 0.00000 -0.00002 -0.00002 -1.13882 D54 -2.99633 0.00000 0.00000 0.00003 0.00003 -2.99630 D55 0.60090 0.00000 0.00000 0.00003 0.00003 0.60093 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.90007 0.00000 0.00000 0.00004 0.00004 -2.90003 D58 2.90008 0.00000 0.00000 -0.00005 -0.00005 2.90003 D59 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D60 -0.95859 0.00000 0.00000 -0.00005 -0.00005 -0.95864 D61 -2.95577 0.00000 0.00000 -0.00005 -0.00005 -2.95582 D62 1.22222 0.00000 0.00000 -0.00003 -0.00003 1.22219 D63 -2.74997 0.00000 0.00000 -0.00007 -0.00007 -2.75004 D64 1.53604 0.00000 0.00000 -0.00007 -0.00007 1.53597 D65 -0.56916 0.00000 0.00000 -0.00006 -0.00006 -0.56921 D66 0.83125 0.00000 0.00000 -0.00006 -0.00006 0.83118 D67 -1.16593 0.00000 0.00000 -0.00007 -0.00007 -1.16600 D68 3.01206 0.00000 0.00000 -0.00005 -0.00005 3.01201 D69 1.13882 0.00000 0.00000 0.00000 0.00000 1.13883 D70 2.99634 0.00000 0.00000 -0.00004 -0.00004 2.99630 D71 -0.60094 0.00000 0.00000 0.00000 0.00000 -0.60093 D72 -1.75998 0.00000 0.00000 0.00005 0.00005 -1.75994 D73 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D74 2.78344 0.00000 0.00000 0.00005 0.00005 2.78349 D75 -1.22218 0.00000 0.00000 -0.00001 -0.00001 -1.22219 D76 0.95864 0.00000 0.00000 -0.00001 -0.00001 0.95863 D77 2.95583 0.00000 0.00000 -0.00002 -0.00002 2.95581 D78 0.56925 0.00000 0.00000 -0.00003 -0.00003 0.56921 D79 2.75007 0.00000 0.00000 -0.00003 -0.00003 2.75004 D80 -1.53594 0.00000 0.00000 -0.00003 -0.00003 -1.53597 D81 -3.01201 0.00000 0.00000 0.00001 0.00001 -3.01201 D82 -0.83119 0.00000 0.00000 0.00001 0.00001 -0.83118 D83 1.16599 0.00000 0.00000 0.00000 0.00000 1.16599 D84 1.77129 0.00000 0.00000 -0.00003 -0.00003 1.77125 D85 -2.49218 0.00000 0.00000 -0.00004 -0.00004 -2.49222 D86 -0.42026 0.00000 0.00000 -0.00005 -0.00005 -0.42030 D87 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D88 -2.16005 0.00000 0.00000 0.00006 0.00006 -2.15999 D89 2.08912 0.00000 0.00000 0.00006 0.00006 2.08918 D90 2.15992 0.00000 0.00000 0.00007 0.00007 2.15999 D91 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00000 D92 -2.03409 0.00000 0.00000 0.00008 0.00008 -2.03401 D93 -2.08925 0.00000 0.00000 0.00007 0.00007 -2.08918 D94 2.03393 0.00000 0.00000 0.00008 0.00008 2.03401 D95 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D96 -1.77121 0.00000 0.00000 -0.00004 -0.00004 -1.77125 D97 0.42035 0.00000 0.00000 -0.00004 -0.00004 0.42031 D98 2.49227 0.00000 0.00000 -0.00005 -0.00005 2.49222 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000557 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.174656D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4244 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0773 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3892 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3929 -DE/DX = 0.0 ! ! R6 R(2,16) 2.3156 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R8 R(4,12) 2.3157 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4244 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0987 -DE/DX = 0.0 ! ! R11 R(7,9) 1.098 -DE/DX = 0.0 ! ! R12 R(8,19) 2.3504 -DE/DX = 0.0 ! ! R13 R(8,22) 2.3505 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0883 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,14) 1.4078 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R18 R(12,18) 1.5151 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3866 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0891 -DE/DX = 0.0 ! ! R22 R(16,21) 1.5151 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0955 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0989 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(4,1,7) 106.8833 -DE/DX = 0.0 ! ! A2 A(3,2,4) 127.1117 -DE/DX = 0.0 ! ! A3 A(3,2,6) 114.2782 -DE/DX = 0.0 ! ! A4 A(3,2,16) 88.4748 -DE/DX = 0.0 ! ! A5 A(4,2,6) 108.9928 -DE/DX = 0.0 ! ! A6 A(4,2,16) 106.8167 -DE/DX = 0.0 ! ! A7 A(6,2,16) 106.8862 -DE/DX = 0.0 ! ! A8 A(1,4,2) 108.9926 -DE/DX = 0.0 ! ! A9 A(1,4,5) 114.2783 -DE/DX = 0.0 ! ! A10 A(1,4,12) 106.8871 -DE/DX = 0.0 ! ! A11 A(2,4,5) 127.1125 -DE/DX = 0.0 ! ! A12 A(2,4,12) 106.8159 -DE/DX = 0.0 ! ! A13 A(5,4,12) 88.4736 -DE/DX = 0.0 ! ! A14 A(2,6,7) 106.8832 -DE/DX = 0.0 ! ! A15 A(1,7,6) 107.391 -DE/DX = 0.0 ! ! A16 A(1,7,8) 109.8871 -DE/DX = 0.0 ! ! A17 A(1,7,9) 109.7871 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.8871 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.7874 -DE/DX = 0.0 ! ! A20 A(8,7,9) 110.0597 -DE/DX = 0.0 ! ! A21 A(7,8,19) 104.4922 -DE/DX = 0.0 ! ! A22 A(7,8,22) 104.4934 -DE/DX = 0.0 ! ! A23 A(19,8,22) 60.4686 -DE/DX = 0.0 ! ! A24 A(11,10,12) 120.2858 -DE/DX = 0.0 ! ! A25 A(11,10,14) 119.7792 -DE/DX = 0.0 ! ! A26 A(12,10,14) 118.4541 -DE/DX = 0.0 ! ! A27 A(4,12,10) 98.9697 -DE/DX = 0.0 ! ! A28 A(4,12,13) 99.6534 -DE/DX = 0.0 ! ! A29 A(4,12,18) 93.7206 -DE/DX = 0.0 ! ! A30 A(10,12,13) 119.2219 -DE/DX = 0.0 ! ! A31 A(10,12,18) 120.2514 -DE/DX = 0.0 ! ! A32 A(13,12,18) 115.5329 -DE/DX = 0.0 ! ! A33 A(10,14,15) 119.7791 -DE/DX = 0.0 ! ! A34 A(10,14,16) 118.4539 -DE/DX = 0.0 ! ! A35 A(15,14,16) 120.286 -DE/DX = 0.0 ! ! A36 A(2,16,14) 98.9709 -DE/DX = 0.0 ! ! A37 A(2,16,17) 99.6525 -DE/DX = 0.0 ! ! A38 A(2,16,21) 93.7228 -DE/DX = 0.0 ! ! A39 A(14,16,17) 119.2223 -DE/DX = 0.0 ! ! A40 A(14,16,21) 120.2503 -DE/DX = 0.0 ! ! A41 A(17,16,21) 115.5325 -DE/DX = 0.0 ! ! A42 A(12,18,19) 109.4917 -DE/DX = 0.0 ! ! A43 A(12,18,20) 107.6862 -DE/DX = 0.0 ! ! A44 A(12,18,21) 112.7304 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6689 -DE/DX = 0.0 ! ! A46 A(19,18,21) 111.6648 -DE/DX = 0.0 ! ! A47 A(20,18,21) 109.2794 -DE/DX = 0.0 ! ! A48 A(8,19,18) 123.5186 -DE/DX = 0.0 ! ! A49 A(16,21,18) 112.7308 -DE/DX = 0.0 ! ! A50 A(16,21,22) 109.4925 -DE/DX = 0.0 ! ! A51 A(16,21,23) 107.6849 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.6645 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2793 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6694 -DE/DX = 0.0 ! ! A55 A(8,22,21) 123.5157 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 5.6574 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 154.4482 -DE/DX = 0.0 ! ! D3 D(7,1,4,12) -109.4443 -DE/DX = 0.0 ! ! D4 D(4,1,7,6) -9.0575 -DE/DX = 0.0 ! ! D5 D(4,1,7,8) 110.4388 -DE/DX = 0.0 ! ! D6 D(4,1,7,9) -128.3777 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) 143.6771 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) -0.0019 -DE/DX = 0.0 ! ! D9 D(3,2,4,12) -101.1751 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) -0.0005 -DE/DX = 0.0 ! ! D11 D(6,2,4,5) -143.6795 -DE/DX = 0.0 ! ! D12 D(6,2,4,12) 115.1472 -DE/DX = 0.0 ! ! D13 D(16,2,4,1) -115.1477 -DE/DX = 0.0 ! ! D14 D(16,2,4,5) 101.1733 -DE/DX = 0.0 ! ! D15 D(16,2,4,12) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) -154.4459 -DE/DX = 0.0 ! ! D17 D(4,2,6,7) -5.6566 -DE/DX = 0.0 ! ! D18 D(16,2,6,7) 109.4457 -DE/DX = 0.0 ! ! D19 D(3,2,16,14) 71.9764 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) -49.907 -DE/DX = 0.0 ! ! D21 D(3,2,16,21) -166.5996 -DE/DX = 0.0 ! ! D22 D(4,2,16,14) -56.5227 -DE/DX = 0.0 ! ! D23 D(4,2,16,17) -178.4061 -DE/DX = 0.0 ! ! D24 D(4,2,16,21) 64.9013 -DE/DX = 0.0 ! ! D25 D(6,2,16,14) -173.0776 -DE/DX = 0.0 ! ! D26 D(6,2,16,17) 65.039 -DE/DX = 0.0 ! ! D27 D(6,2,16,21) -51.6536 -DE/DX = 0.0 ! ! D28 D(1,4,12,10) 173.0771 -DE/DX = 0.0 ! ! D29 D(1,4,12,13) -65.04 -DE/DX = 0.0 ! ! D30 D(1,4,12,18) 51.6526 -DE/DX = 0.0 ! ! D31 D(2,4,12,10) 56.5223 -DE/DX = 0.0 ! ! D32 D(2,4,12,13) 178.4052 -DE/DX = 0.0 ! ! D33 D(2,4,12,18) -64.9021 -DE/DX = 0.0 ! ! D34 D(5,4,12,10) -71.977 -DE/DX = 0.0 ! ! D35 D(5,4,12,13) 49.9058 -DE/DX = 0.0 ! ! D36 D(5,4,12,18) 166.5985 -DE/DX = 0.0 ! ! D37 D(2,6,7,1) 9.0572 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) -110.4391 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) 128.3772 -DE/DX = 0.0 ! ! D40 D(1,7,8,19) -27.6424 -DE/DX = 0.0 ! ! D41 D(1,7,8,22) -90.3185 -DE/DX = 0.0 ! ! D42 D(6,7,8,19) 90.3178 -DE/DX = 0.0 ! ! D43 D(6,7,8,22) 27.6416 -DE/DX = 0.0 ! ! D44 D(9,7,8,19) -148.6621 -DE/DX = 0.0 ! ! D45 D(9,7,8,22) 148.6617 -DE/DX = 0.0 ! ! D46 D(7,8,19,18) -72.6316 -DE/DX = 0.0 ! ! D47 D(22,8,19,18) 26.0339 -DE/DX = 0.0 ! ! D48 D(7,8,22,21) 72.6274 -DE/DX = 0.0 ! ! D49 D(19,8,22,21) -26.0361 -DE/DX = 0.0 ! ! D50 D(11,10,12,4) 100.8412 -DE/DX = 0.0 ! ! D51 D(11,10,12,13) -5.5871 -DE/DX = 0.0 ! ! D52 D(11,10,12,18) -159.481 -DE/DX = 0.0 ! ! D53 D(14,10,12,4) -65.2487 -DE/DX = 0.0 ! ! D54 D(14,10,12,13) -171.677 -DE/DX = 0.0 ! ! D55 D(14,10,12,18) 34.429 -DE/DX = 0.0 ! ! D56 D(11,10,14,15) -0.0001 -DE/DX = 0.0 ! ! D57 D(11,10,14,16) -166.1619 -DE/DX = 0.0 ! ! D58 D(12,10,14,15) 166.1621 -DE/DX = 0.0 ! ! D59 D(12,10,14,16) 0.0004 -DE/DX = 0.0 ! ! D60 D(4,12,18,19) -54.9232 -DE/DX = 0.0 ! ! D61 D(4,12,18,20) -169.353 -DE/DX = 0.0 ! ! D62 D(4,12,18,21) 70.0281 -DE/DX = 0.0 ! ! D63 D(10,12,18,19) -157.5616 -DE/DX = 0.0 ! ! D64 D(10,12,18,20) 88.0086 -DE/DX = 0.0 ! ! D65 D(10,12,18,21) -32.6103 -DE/DX = 0.0 ! ! D66 D(13,12,18,19) 47.6269 -DE/DX = 0.0 ! ! D67 D(13,12,18,20) -66.8029 -DE/DX = 0.0 ! ! D68 D(13,12,18,21) 172.5782 -DE/DX = 0.0 ! ! D69 D(10,14,16,2) 65.2497 -DE/DX = 0.0 ! ! D70 D(10,14,16,17) 171.6778 -DE/DX = 0.0 ! ! D71 D(10,14,16,21) -34.4311 -DE/DX = 0.0 ! ! D72 D(15,14,16,2) -100.8396 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) 5.5884 -DE/DX = 0.0 ! ! D74 D(15,14,16,21) 159.4796 -DE/DX = 0.0 ! ! D75 D(2,16,21,18) -70.0256 -DE/DX = 0.0 ! ! D76 D(2,16,21,22) 54.9263 -DE/DX = 0.0 ! ! D77 D(2,16,21,23) 169.3564 -DE/DX = 0.0 ! ! D78 D(14,16,21,18) 32.6154 -DE/DX = 0.0 ! ! D79 D(14,16,21,22) 157.5672 -DE/DX = 0.0 ! ! D80 D(14,16,21,23) -88.0027 -DE/DX = 0.0 ! ! D81 D(17,16,21,18) -172.5757 -DE/DX = 0.0 ! ! D82 D(17,16,21,22) -47.6238 -DE/DX = 0.0 ! ! D83 D(17,16,21,23) 66.8063 -DE/DX = 0.0 ! ! D84 D(12,18,19,8) 101.4873 -DE/DX = 0.0 ! ! D85 D(20,18,19,8) -142.7912 -DE/DX = 0.0 ! ! D86 D(21,18,19,8) -24.079 -DE/DX = 0.0 ! ! D87 D(12,18,21,16) -0.0031 -DE/DX = 0.0 ! ! D88 D(12,18,21,22) -123.7619 -DE/DX = 0.0 ! ! D89 D(12,18,21,23) 119.6978 -DE/DX = 0.0 ! ! D90 D(19,18,21,16) 123.7546 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) -0.0042 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -116.5446 -DE/DX = 0.0 ! ! D93 D(20,18,21,16) -119.7054 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 116.5358 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -0.0046 -DE/DX = 0.0 ! ! D96 D(16,21,22,8) -101.4829 -DE/DX = 0.0 ! ! D97 D(18,21,22,8) 24.0844 -DE/DX = 0.0 ! ! D98 D(23,21,22,8) 142.7966 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.822845 -1.148278 -0.249992 2 6 0 0.740071 0.695124 -0.997692 3 1 0 0.460375 1.345810 -1.809413 4 6 0 0.739680 -0.694094 -0.998743 5 1 0 0.459594 -1.343407 -1.811428 6 8 0 1.823486 1.147570 -0.248244 7 6 0 2.431564 -0.000966 0.334945 8 1 0 2.264165 -0.001744 1.420784 9 1 0 3.508296 -0.001106 0.119878 10 6 0 -2.118594 -0.702796 -0.657640 11 1 0 -2.684318 -1.242574 -1.414600 12 6 0 -1.176514 -1.364310 0.115377 13 1 0 -1.074574 -2.444441 0.020512 14 6 0 -2.118173 0.704959 -0.656588 15 1 0 -2.683574 1.246205 -1.412742 16 6 0 -1.175691 1.364748 0.117411 17 1 0 -1.073107 2.444960 0.024176 18 6 0 -0.729579 -0.779995 1.439919 19 1 0 0.253254 -1.184914 1.705061 20 1 0 -1.419052 -1.143214 2.214677 21 6 0 -0.729150 0.778182 1.441093 22 1 0 0.253888 1.182157 1.706917 23 1 0 -1.418487 1.140611 2.216343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.264859 0.000000 3 H 3.241696 1.077271 0.000000 4 C 1.392895 1.389218 2.212783 0.000000 5 H 2.081972 2.212790 2.689218 1.077271 0.000000 6 O 2.295848 1.392899 2.081975 2.264864 3.241714 7 C 1.424435 2.263098 3.208997 2.263100 3.209007 8 H 2.073836 2.942366 3.937478 2.942365 3.937477 9 H 2.072089 3.065415 3.850476 3.065417 3.850493 10 C 3.987427 3.200278 3.489190 2.878568 2.896319 11 H 4.656149 3.956631 4.092030 3.492496 3.170462 12 C 3.029243 3.025473 3.705262 2.315653 2.527818 13 H 3.185632 3.766503 4.480033 2.719212 2.630960 14 C 4.373949 2.878543 2.896309 3.200272 3.489175 15 H 5.233865 3.492463 3.170439 3.956617 4.092010 16 C 3.929567 2.315598 2.527790 3.025438 3.705223 17 H 4.623101 2.719146 2.630922 3.766460 4.479994 18 C 3.083229 3.205900 4.061182 2.848363 3.507538 19 H 2.507427 3.328124 4.335780 2.790711 3.526102 20 H 4.072409 4.284929 5.091246 3.897165 4.447348 21 C 3.617139 2.848365 3.507557 3.205909 4.061175 22 H 3.423747 2.790786 3.526187 3.328198 4.335843 23 H 4.672050 3.897159 4.447352 4.284927 5.091215 6 7 8 9 10 6 O 0.000000 7 C 1.424430 0.000000 8 H 2.073831 1.098667 0.000000 9 H 2.072089 1.098001 1.800061 0.000000 10 C 4.373952 4.709748 4.901010 5.723530 0.000000 11 H 5.233878 5.547499 5.836656 6.499565 1.088299 12 C 3.929600 3.863307 3.924149 4.879118 1.386604 13 H 4.623151 4.285142 4.367460 5.194465 2.140840 14 C 3.987396 4.709732 4.900999 5.723512 1.407755 15 H 4.656111 5.547475 5.836640 6.499535 2.165176 16 C 3.029181 3.863261 3.924117 4.879068 2.400938 17 H 3.185544 4.285073 4.367409 5.194387 3.386190 18 C 3.617118 3.438121 3.093306 4.506525 2.516958 19 H 3.423669 2.832663 2.350418 3.809134 3.382375 20 H 4.672015 4.434565 3.936916 5.474610 2.988901 21 C 3.083222 3.438131 3.093321 4.506534 2.920364 22 H 2.507487 2.832729 2.350470 3.809196 3.843546 23 H 4.072423 4.434607 3.936980 5.474657 3.485408 11 12 13 14 15 11 H 0.000000 12 C 2.151540 0.000000 13 H 2.468868 1.089071 0.000000 14 C 2.165176 2.400942 3.386190 0.000000 15 H 2.488780 3.379521 4.273636 1.088299 0.000000 16 C 3.379518 2.729058 3.811762 1.386603 2.151541 17 H 4.273639 3.811764 4.889402 2.140843 2.468876 18 C 3.490454 1.515119 2.214525 2.920381 4.007650 19 H 4.285434 2.145581 2.487417 3.843524 4.925038 20 H 3.844792 2.124798 2.574143 3.485495 4.523992 21 C 4.007633 2.558892 3.538738 2.516944 3.490442 22 H 4.925063 3.326190 4.214378 3.382388 4.285447 23 H 4.523898 3.278297 4.218121 2.988826 3.844718 16 17 18 19 20 16 C 0.000000 17 H 1.089070 0.000000 18 C 2.558900 3.538739 0.000000 19 H 3.326153 4.214332 1.095546 0.000000 20 H 3.278357 4.218171 1.098886 1.748730 0.000000 21 C 1.515121 2.214522 1.558178 2.211005 2.183154 22 H 2.145593 2.487409 2.211003 2.367071 2.909278 23 H 2.124783 2.574142 2.183152 2.909328 2.283826 21 22 23 21 C 0.000000 22 H 1.095547 0.000000 23 H 1.098887 1.748736 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 8 0 1.815864 -1.147924 -0.185710 2 6 0 0.758511 0.694622 -0.970957 3 1 0 0.506247 1.344632 -1.792153 4 6 0 0.758511 -0.694596 -0.970985 5 1 0 0.506224 -1.344586 -1.792190 6 8 0 1.815857 1.147924 -0.185652 7 6 0 2.404168 -0.000011 0.418614 8 1 0 2.200161 -0.000037 1.498174 9 1 0 3.487555 -0.000006 0.240066 10 6 0 -2.109657 -0.703851 -0.726689 11 1 0 -2.649332 -1.244346 -1.501938 12 6 0 -1.194076 -1.364531 0.078224 13 1 0 -1.088711 -2.444703 -0.012336 14 6 0 -2.109633 0.703904 -0.726672 15 1 0 -2.649288 1.244435 -1.501909 16 6 0 -1.194022 1.364527 0.078251 17 1 0 -1.088622 2.444699 -0.012267 18 6 0 -0.792320 -0.779116 1.416681 19 1 0 0.181093 -1.183563 1.715196 20 1 0 -1.507495 -1.141959 2.167960 21 6 0 -0.792330 0.779062 1.416708 22 1 0 0.181057 1.183508 1.715309 23 1 0 -1.507572 1.141866 2.167943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100725 1.0127359 0.9486740 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18944 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52642 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 O 1S 0.79945 0.58850 -0.00007 -0.00003 -0.00014 2 2S 0.02069 0.01531 0.00001 0.00009 -0.00035 3 2PX -0.00021 -0.00015 -0.00009 0.00008 0.00006 4 2PY 0.00072 0.00050 0.00000 0.00004 -0.00003 5 2PZ -0.00009 -0.00004 -0.00006 0.00006 0.00002 6 3S 0.01074 0.00767 0.00114 0.00000 0.00352 7 3PX -0.00035 -0.00012 0.00053 -0.00028 -0.00045 8 3PY 0.00025 0.00030 -0.00039 -0.00072 0.00031 9 3PZ -0.00012 -0.00009 0.00039 -0.00014 0.00008 10 4XX -0.00663 -0.00485 -0.00010 -0.00015 -0.00038 11 4YY -0.00666 -0.00495 -0.00050 -0.00004 -0.00038 12 4ZZ -0.00664 -0.00486 -0.00002 -0.00008 -0.00034 13 4XY -0.00001 0.00000 -0.00016 0.00009 0.00017 14 4XZ -0.00002 -0.00004 -0.00020 -0.00032 -0.00037 15 4YZ -0.00001 -0.00001 -0.00020 0.00004 0.00013 16 2 C 1S -0.00001 0.00001 -0.00012 0.70209 -0.70231 17 2S -0.00013 0.00028 -0.00038 0.03460 -0.03560 18 2PX -0.00019 0.00019 0.00006 0.00041 -0.00036 19 2PY -0.00007 0.00013 0.00014 0.00024 0.00010 20 2PZ -0.00015 0.00015 0.00002 0.00060 -0.00067 21 3S 0.00155 -0.00164 0.00089 -0.00716 0.01899 22 3PX 0.00093 -0.00060 0.00066 0.00005 0.00024 23 3PY 0.00034 -0.00055 -0.00057 -0.00047 -0.00480 24 3PZ 0.00086 -0.00045 0.00080 -0.00080 0.00264 25 4XX -0.00010 0.00007 0.00007 -0.00639 0.00611 26 4YY -0.00015 0.00002 -0.00003 -0.00645 0.00589 27 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 28 4XY -0.00003 0.00008 -0.00004 0.00009 0.00002 29 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 30 4YZ -0.00002 0.00007 0.00000 -0.00007 0.00001 31 3 H 1S -0.00002 0.00012 0.00006 -0.00026 0.00012 32 2S 0.00007 0.00010 0.00039 0.00139 -0.00070 33 4 C 1S 0.00001 0.00000 -0.00012 0.70197 0.70243 34 2S 0.00021 0.00023 -0.00038 0.03460 0.03561 35 2PX 0.00023 0.00012 0.00006 0.00041 0.00036 36 2PY -0.00011 -0.00011 -0.00014 -0.00024 0.00010 37 2PZ 0.00018 0.00010 0.00002 0.00060 0.00067 38 3S -0.00197 -0.00111 0.00089 -0.00716 -0.01899 39 3PX -0.00107 -0.00030 0.00066 0.00005 -0.00024 40 3PY 0.00048 0.00042 0.00057 0.00047 -0.00480 41 3PZ -0.00095 -0.00017 0.00080 -0.00080 -0.00264 42 4XX 0.00012 0.00004 0.00007 -0.00639 -0.00611 43 4YY 0.00015 -0.00003 -0.00003 -0.00645 -0.00590 44 4ZZ 0.00007 0.00000 -0.00003 -0.00635 -0.00604 45 4XY -0.00005 -0.00006 0.00004 -0.00009 0.00002 46 4XZ 0.00007 0.00003 0.00018 0.00019 0.00019 47 4YZ -0.00004 -0.00006 0.00000 0.00007 0.00001 48 5 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 49 2S -0.00004 0.00011 0.00039 0.00139 0.00070 50 6 O 1S -0.58849 0.79946 -0.00007 -0.00003 0.00014 51 2S -0.01520 0.02076 0.00001 0.00009 0.00035 52 2PX 0.00016 -0.00021 -0.00009 0.00008 -0.00006 53 2PY 0.00054 -0.00070 0.00000 -0.00004 -0.00003 54 2PZ 0.00007 -0.00007 -0.00006 0.00006 -0.00002 55 3S -0.00798 0.01051 0.00114 0.00000 -0.00352 56 3PX 0.00030 -0.00022 0.00053 -0.00028 0.00045 57 3PY 0.00015 -0.00036 0.00039 0.00072 0.00031 58 3PZ 0.00009 -0.00012 0.00039 -0.00014 -0.00008 59 4XX 0.00489 -0.00661 -0.00010 -0.00015 0.00038 60 4YY 0.00489 -0.00671 -0.00050 -0.00004 0.00038 61 4ZZ 0.00489 -0.00661 -0.00002 -0.00008 0.00034 62 4XY -0.00001 0.00001 0.00016 -0.00009 0.00017 63 4XZ 0.00001 -0.00005 -0.00020 -0.00032 0.00037 64 4YZ -0.00001 0.00001 0.00020 -0.00004 0.00013 65 7 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 66 2S 0.00005 0.00035 0.04864 -0.00058 0.00000 67 2PX -0.00002 -0.00016 -0.00077 -0.00008 0.00000 68 2PY -0.00042 0.00006 0.00000 0.00000 0.00008 69 2PZ -0.00003 -0.00020 -0.00067 -0.00010 0.00000 70 3S -0.00043 -0.00282 -0.01350 0.00274 0.00000 71 3PX 0.00006 0.00042 0.00060 -0.00136 0.00000 72 3PY 0.00112 -0.00017 0.00000 0.00000 0.00025 73 3PZ 0.00009 0.00057 -0.00001 -0.00099 0.00000 74 4XX 0.00001 0.00008 -0.00875 0.00007 0.00000 75 4YY 0.00006 0.00038 -0.00875 0.00003 0.00000 76 4ZZ 0.00002 0.00010 -0.00878 0.00002 0.00000 77 4XY 0.00013 -0.00002 0.00000 0.00000 0.00002 78 4XZ 0.00001 0.00009 0.00006 0.00025 0.00000 79 4YZ 0.00016 -0.00002 0.00000 0.00000 0.00003 80 8 H 1S 0.00002 0.00011 -0.00007 -0.00013 0.00000 81 2S 0.00003 0.00016 0.00276 -0.00005 0.00000 82 9 H 1S 0.00003 0.00018 -0.00018 -0.00007 0.00000 83 2S 0.00002 0.00013 0.00240 0.00015 0.00000 84 10 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 85 2S 0.00010 0.00005 -0.00007 -0.00010 -0.00006 86 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 87 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 88 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 89 3S -0.00112 -0.00033 0.00019 0.00041 -0.00110 90 3PX -0.00045 -0.00011 0.00024 -0.00002 -0.00054 91 3PY -0.00023 0.00014 0.00025 -0.00017 -0.00035 92 3PZ -0.00028 -0.00002 0.00019 -0.00007 -0.00056 93 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 94 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 95 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 96 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 97 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 98 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 99 11 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00002 100 2S -0.00010 0.00003 0.00012 -0.00020 -0.00028 101 12 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 102 2S -0.00014 -0.00006 0.00012 -0.00041 -0.00085 103 2PX 0.00000 0.00002 0.00003 -0.00010 -0.00008 104 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 105 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 106 3S 0.00111 0.00031 -0.00079 0.00148 0.00369 107 3PX -0.00001 -0.00013 -0.00019 0.00090 0.00076 108 3PY 0.00048 0.00007 -0.00067 0.00037 0.00137 109 3PZ -0.00002 -0.00023 -0.00037 0.00000 -0.00002 110 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 111 4YY -0.00001 -0.00001 0.00004 -0.00020 -0.00028 112 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 113 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 114 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 115 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 116 13 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 117 2S 0.00010 0.00001 -0.00025 -0.00007 0.00001 118 14 C 1S -0.00002 0.00002 -0.00002 -0.00008 0.00004 119 2S -0.00008 0.00007 -0.00007 -0.00010 0.00006 120 2PX -0.00001 0.00000 -0.00002 -0.00007 0.00005 121 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 122 2PZ 0.00001 -0.00002 0.00001 0.00003 0.00001 123 3S 0.00097 -0.00065 0.00019 0.00041 0.00110 124 3PX 0.00040 -0.00024 0.00024 -0.00002 0.00054 125 3PY -0.00026 -0.00007 -0.00025 0.00017 -0.00035 126 3PZ 0.00026 -0.00010 0.00019 -0.00007 0.00056 127 4XX -0.00001 0.00000 -0.00001 -0.00006 0.00003 128 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 129 4ZZ -0.00003 0.00003 -0.00003 -0.00007 0.00004 130 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 131 4XZ 0.00002 -0.00002 0.00002 0.00000 -0.00001 132 4YZ 0.00001 0.00000 0.00000 0.00006 -0.00006 133 15 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 134 2S 0.00010 0.00000 0.00012 -0.00020 0.00028 135 16 C 1S 0.00002 -0.00001 0.00004 -0.00011 0.00022 136 2S 0.00011 -0.00010 0.00012 -0.00041 0.00085 137 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 138 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 139 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 140 3S -0.00097 0.00062 -0.00079 0.00148 -0.00369 141 3PX -0.00003 -0.00012 -0.00019 0.00090 -0.00076 142 3PY 0.00044 -0.00021 0.00067 -0.00037 0.00137 143 3PZ -0.00005 -0.00023 -0.00037 0.00000 0.00002 144 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 145 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 146 4ZZ 0.00001 -0.00001 0.00003 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-0.000034 0.000523 18 C -0.004499 -0.014420 0.000286 -0.004118 0.000461 0.000320 19 H 0.013082 0.000553 -0.000050 -0.010510 0.000522 0.000124 20 H 0.000029 0.000341 0.000003 0.002064 -0.000059 -0.000028 21 C 0.000320 -0.004121 0.000461 -0.014421 0.000286 -0.004498 22 H 0.000124 -0.010507 0.000522 0.000553 -0.000050 0.013079 23 H -0.000028 0.002064 -0.000059 0.000341 0.000003 0.000029 7 8 9 10 11 12 1 O 0.255654 -0.050937 -0.035476 0.000580 -0.000014 -0.010796 2 C -0.058176 0.004887 0.003982 -0.022833 -0.000074 -0.006324 3 H 0.005649 -0.000394 0.000081 0.002106 0.000020 0.001041 4 C -0.058175 0.004887 0.003982 -0.016892 0.000631 0.109652 5 H 0.005649 -0.000394 0.000081 -0.004214 0.000298 -0.018625 6 O 0.255655 -0.050938 -0.035476 0.000474 0.000001 -0.000388 7 C 4.669056 0.360626 0.366220 -0.000126 0.000000 0.000261 8 H 0.360626 0.665517 -0.072755 -0.000062 0.000000 0.000714 9 H 0.366220 -0.072755 0.618323 0.000006 0.000000 -0.000074 10 C -0.000126 -0.000062 0.000006 4.906221 0.367130 0.553426 11 H 0.000000 0.000000 0.000000 0.367130 0.624220 -0.052127 12 C 0.000261 0.000714 -0.000074 0.553426 -0.052127 4.999262 13 H -0.000038 0.000009 0.000000 -0.042416 -0.007995 0.361913 14 C -0.000126 -0.000062 0.000006 0.509926 -0.051751 -0.043944 15 H 0.000000 0.000000 0.000000 -0.051751 -0.007408 0.006077 16 C 0.000261 0.000714 -0.000074 -0.043943 0.006077 -0.022710 17 H -0.000038 0.000009 0.000000 0.007379 -0.000145 0.000137 18 C -0.000447 0.000523 0.000065 -0.023519 0.005698 0.374478 19 H -0.000292 -0.001804 0.000259 0.003493 -0.000199 -0.033817 20 H -0.000014 0.000088 -0.000002 -0.005862 -0.000050 -0.039434 21 C -0.000447 0.000522 0.000065 -0.031230 -0.000156 -0.033024 22 H -0.000292 -0.001803 0.000259 0.001074 0.000017 0.001389 23 H -0.000014 0.000088 -0.000002 0.001688 -0.000001 0.002384 13 14 15 16 17 18 1 O 0.000523 0.000474 0.000001 -0.000388 -0.000011 -0.004499 2 C 0.001099 -0.016897 0.000631 0.109657 -0.008902 -0.014420 3 H -0.000034 -0.004214 0.000298 -0.018628 -0.000380 0.000286 4 C -0.008901 -0.022835 -0.000074 -0.006324 0.001100 -0.004118 5 H -0.000380 0.002106 0.000020 0.001041 -0.000034 0.000461 6 O -0.000011 0.000580 -0.000014 -0.010797 0.000523 0.000320 7 C -0.000038 -0.000126 0.000000 0.000261 -0.000038 -0.000447 8 H 0.000009 -0.000062 0.000000 0.000714 0.000009 0.000523 9 H 0.000000 0.000006 0.000000 -0.000074 0.000000 0.000065 10 C -0.042416 0.509926 -0.051751 -0.043943 0.007379 -0.023519 11 H -0.007995 -0.051751 -0.007408 0.006077 -0.000145 0.005698 12 C 0.361913 -0.043944 0.006077 -0.022710 0.000137 0.374478 13 H 0.613634 0.007379 -0.000145 0.000137 -0.000004 -0.051200 14 C 0.007379 4.906239 0.367131 0.553418 -0.042416 -0.031231 15 H -0.000145 0.367131 0.624220 -0.052127 -0.007995 -0.000156 16 C 0.000137 0.553418 -0.052127 4.999270 0.361914 -0.033023 17 H -0.000004 -0.042416 -0.007995 0.361914 0.613633 0.005215 18 C -0.051200 -0.031231 -0.000156 -0.033023 0.005215 5.060584 19 H -0.000666 0.001074 0.000017 0.001388 -0.000156 0.352746 20 H -0.000657 0.001688 -0.000001 0.002384 -0.000112 0.375820 21 C 0.005215 -0.023518 0.005698 0.374476 -0.051200 0.333678 22 H -0.000156 0.003493 -0.000199 -0.033815 -0.000666 -0.027675 23 H -0.000112 -0.005864 -0.000050 -0.039435 -0.000656 -0.034060 19 20 21 22 23 1 O 0.013082 0.000029 0.000320 0.000124 -0.000028 2 C 0.000553 0.000341 -0.004121 -0.010507 0.002064 3 H -0.000050 0.000003 0.000461 0.000522 -0.000059 4 C -0.010510 0.002064 -0.014421 0.000553 0.000341 5 H 0.000522 -0.000059 0.000286 -0.000050 0.000003 6 O 0.000124 -0.000028 -0.004498 0.013079 0.000029 7 C -0.000292 -0.000014 -0.000447 -0.000292 -0.000014 8 H -0.001804 0.000088 0.000522 -0.001803 0.000088 9 H 0.000259 -0.000002 0.000065 0.000259 -0.000002 10 C 0.003493 -0.005862 -0.031230 0.001074 0.001688 11 H -0.000199 -0.000050 -0.000156 0.000017 -0.000001 12 C -0.033817 -0.039434 -0.033024 0.001389 0.002384 13 H -0.000666 -0.000657 0.005215 -0.000156 -0.000112 14 C 0.001074 0.001688 -0.023518 0.003493 -0.005864 15 H 0.000017 -0.000001 0.005698 -0.000199 -0.000050 16 C 0.001388 0.002384 0.374476 -0.033815 -0.039435 17 H -0.000156 -0.000112 -0.051200 -0.000666 -0.000656 18 C 0.352746 0.375820 0.333678 -0.027675 -0.034060 19 H 0.605944 -0.042570 -0.027674 -0.012411 0.004405 20 H -0.042570 0.602096 -0.034061 0.004405 -0.012447 21 C -0.027674 -0.034061 5.060583 0.352748 0.375820 22 H -0.012411 0.004405 0.352748 0.605940 -0.042568 23 H 0.004405 -0.012447 0.375820 -0.042568 0.602095 Mulliken charges: 1 1 O -0.473957 2 C 0.074773 3 H 0.168163 4 C 0.074775 5 H 0.168164 6 O -0.473958 7 C 0.199154 8 H 0.140561 9 H 0.150527 10 C -0.110654 11 H 0.115827 12 C -0.149470 13 H 0.122803 14 C -0.110654 15 H 0.115826 16 C -0.149471 17 H 0.122805 18 C -0.285527 19 H 0.146541 20 H 0.146377 21 C -0.285523 22 H 0.146538 23 H 0.146378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.473957 2 C 0.242936 4 C 0.242939 6 O -0.473958 7 C 0.490243 10 C 0.005173 12 C -0.026667 14 C 0.005172 16 C -0.026667 18 C 0.007391 21 C 0.007394 Electronic spatial extent (au): = 1462.8839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5919 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5919 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3334 YYY= 0.0002 ZZZ= -4.5892 XYY= -4.5858 XXY= -0.0002 XXZ= 2.3227 XZZ= 4.2931 YZZ= -0.0001 YYZ= -4.6296 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3608 YYYY= -454.0212 ZZZZ= -400.8056 XXXY= -0.0001 XXXZ= 25.2430 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= -1.4207 ZZZY= 0.0003 XXYY= -270.3084 XXZZ= -230.4608 YYZZ= -137.0168 XXYZ= -0.0003 YYXZ= 2.4750 ZZXY= 0.0002 N-N= 6.505327075284D+02 E-N=-2.466033974422D+03 KE= 4.958567279894D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026209 2 O -19.176831 29.026293 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186434 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107170 2.296511 13 O -1.013195 2.785728 14 O -0.829083 1.400529 15 O -0.765910 1.721691 16 O -0.733695 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895231 19 O -0.614530 1.756569 20 O -0.603988 1.457179 21 O -0.584675 1.408521 22 O -0.532373 1.336098 23 O -0.511536 1.178835 24 O -0.494177 0.996015 25 O -0.470195 1.352495 26 O -0.446714 1.573906 27 O -0.443552 1.142771 28 O -0.441051 1.573988 29 O -0.405579 1.357443 30 O -0.397902 1.212978 31 O -0.389633 1.719195 32 O -0.384146 1.292270 33 O -0.373286 1.574911 34 O -0.355257 2.366918 35 O -0.348815 1.413638 36 O -0.328581 1.796849 37 O -0.319424 1.470110 38 O -0.317078 1.391306 39 O -0.286259 1.368464 40 O -0.198004 1.279519 41 O -0.185596 1.798746 42 V -0.006986 1.479528 43 V 0.010187 1.673708 44 V 0.083784 0.940030 45 V 0.112324 0.984452 46 V 0.119131 1.770389 47 V 0.122473 1.842704 48 V 0.123160 1.000008 49 V 0.135170 1.073442 50 V 0.144245 1.535423 51 V 0.145259 1.041204 52 V 0.163940 1.653320 53 V 0.171443 1.388435 54 V 0.177647 1.367761 55 V 0.192699 1.270980 56 V 0.197769 2.353251 57 V 0.203002 1.219673 58 V 0.228869 1.314634 59 V 0.236120 1.143556 60 V 0.242718 1.412508 61 V 0.249117 1.439815 62 V 0.304390 1.683470 63 V 0.313627 1.479594 64 V 0.326618 1.752220 65 V 0.370135 2.525705 66 V 0.432161 1.929595 67 V 0.473979 1.814285 68 V 0.477974 1.842653 69 V 0.491398 1.616000 70 V 0.508302 2.036335 71 V 0.523168 2.095562 72 V 0.546530 2.522659 73 V 0.547873 1.755778 74 V 0.548669 2.108155 75 V 0.568904 2.371508 76 V 0.579347 2.171883 77 V 0.607436 2.323844 78 V 0.613355 1.950979 79 V 0.618228 1.942451 80 V 0.636306 2.358891 81 V 0.663090 2.521671 82 V 0.678634 2.532031 83 V 0.712831 2.399496 84 V 0.722927 2.418494 85 V 0.740943 2.512538 86 V 0.751900 2.579601 87 V 0.775360 2.174407 88 V 0.795752 2.393725 89 V 0.798774 2.614824 90 V 0.810696 2.533182 91 V 0.828476 2.500806 92 V 0.842088 2.285703 93 V 0.854433 2.766060 94 V 0.864506 2.706420 95 V 0.880608 2.597124 96 V 0.884454 2.489093 97 V 0.885198 2.710963 98 V 0.887090 2.868359 99 V 0.898055 2.577259 100 V 0.913838 2.700584 101 V 0.937169 2.656016 102 V 0.940299 2.589385 103 V 0.951231 2.714961 104 V 1.007936 2.256277 105 V 1.014394 2.336097 106 V 1.022961 2.836237 107 V 1.027238 2.465144 108 V 1.092084 3.076104 109 V 1.099201 2.654244 110 V 1.114147 2.823438 111 V 1.149210 2.615996 112 V 1.151853 2.999966 113 V 1.189445 2.470871 114 V 1.204049 2.548118 115 V 1.251270 2.394747 116 V 1.264398 2.522636 117 V 1.367270 2.620174 118 V 1.370441 2.851780 119 V 1.398334 2.557569 120 V 1.427079 2.655347 121 V 1.432160 2.569733 122 V 1.438590 2.643685 123 V 1.475740 2.604531 124 V 1.492043 2.727385 125 V 1.526425 2.731796 126 V 1.585281 2.729114 127 V 1.639983 2.848154 128 V 1.661085 2.867818 129 V 1.720437 2.847521 130 V 1.723417 2.956249 131 V 1.758456 2.890049 132 V 1.770893 3.084045 133 V 1.794192 3.089686 134 V 1.860013 3.080351 135 V 1.877775 3.223074 136 V 1.885340 3.369063 137 V 1.908417 3.243895 138 V 1.935610 3.247700 139 V 1.958246 3.419515 140 V 1.976516 3.549590 141 V 1.978375 3.699029 142 V 1.981021 3.551962 143 V 2.000540 3.502522 144 V 2.019371 3.666306 145 V 2.041581 3.521368 146 V 2.088895 3.490921 147 V 2.120235 3.689743 148 V 2.140819 3.517844 149 V 2.160227 3.640704 150 V 2.230106 3.505944 151 V 2.254876 3.549623 152 V 2.262028 3.557643 153 V 2.279880 3.600170 154 V 2.291941 3.680049 155 V 2.309598 3.817645 156 V 2.318543 3.601890 157 V 2.371181 3.779164 158 V 2.401510 3.844978 159 V 2.434366 3.875127 160 V 2.448093 3.771411 161 V 2.451439 3.854166 162 V 2.484078 3.927511 163 V 2.522270 3.909307 164 V 2.545385 4.007286 165 V 2.598902 4.362551 166 V 2.627405 4.427867 167 V 2.645179 4.262195 168 V 2.675689 4.223214 169 V 2.692960 4.304457 170 V 2.694418 4.369072 171 V 2.736156 4.291620 172 V 2.765937 4.303073 173 V 2.803888 4.577624 174 V 2.866864 4.485896 175 V 2.879939 4.651900 176 V 2.944567 4.768118 177 V 3.105772 4.916571 178 V 3.131194 4.838745 179 V 4.006241 10.862526 180 V 4.105767 10.794570 181 V 4.127666 10.147708 182 V 4.252017 10.394699 183 V 4.268091 10.250125 184 V 4.362063 10.479351 185 V 4.370176 10.258836 186 V 4.448571 10.340540 187 V 4.489348 10.367745 188 V 4.649655 10.705343 189 V 4.874515 11.552584 Total kinetic energy from orbitals= 4.958567279894D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RB3LYP|6-31G(d)|C9H12O2|YRT13|17-Oc t-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfpr int integral=grid=ultrafine pop=full||Title Card Required||0,1|O,1.822 8447706,-1.1482776906,-0.2499919283|C,0.740070685,0.6951237596,-0.9976 922474|H,0.4603749732,1.3458100611,-1.8094127418|C,0.739679753,-0.6940 942101,-0.9987425452|H,0.4595943953,-1.343407284,-1.8114277065|O,1.823 4860996,1.1475696353,-0.2482442734|C,2.4315635557,-0.0009657993,0.3349 453011|H,2.2641649666,-0.0017443238,1.420784048|H,3.5082962039,-0.0011 056381,0.1198778422|C,-2.1185940438,-0.7027959212,-0.6576395462|H,-2.6 843184257,-1.2425744036,-1.4146003729|C,-1.1765136742,-1.3643096309,0. 1153768633|H,-1.0745743706,-2.4444410102,0.0205121426|C,-2.1181733448, 0.7049586267,-0.6565876261|H,-2.6835735479,1.2462051041,-1.4127422036| C,-1.1756914321,1.364747732,0.1174105304|H,-1.0731074419,2.4449598916, 0.0241764959|C,-0.7295789446,-0.7799949801,1.4399192365|H,0.2532544349 ,-1.184913742,1.7050614226|H,-1.4190523225,-1.1432144405,2.2146766706| C,-0.7291503542,0.7781821735,1.4410926183|H,0.2538879334,1.1821565373, 1.7069171718|H,-1.4184868688,1.1406105534,2.2163428483||Version=EM64W- G09RevD.01|State=1-A|HF=-500.488669|RMSD=8.389e-009|RMSF=1.366e-006|Di pole=0.1111949,0.0000465,-0.1023744|Quadrupole=-1.0469982,-1.3272633,2 .3742615,-0.0015727,2.0473033,-0.0033844|PG=C01 [X(C9H12O2)]||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 21 minutes 3.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 11:04:42 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Exo_TS631Gd_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.8228447706,-1.1482776906,-0.2499919283 C,0,0.740070685,0.6951237596,-0.9976922474 H,0,0.4603749732,1.3458100611,-1.8094127418 C,0,0.739679753,-0.6940942101,-0.9987425452 H,0,0.4595943953,-1.343407284,-1.8114277065 O,0,1.8234860996,1.1475696353,-0.2482442734 C,0,2.4315635557,-0.0009657993,0.3349453011 H,0,2.2641649666,-0.0017443238,1.420784048 H,0,3.5082962039,-0.0011056381,0.1198778422 C,0,-2.1185940438,-0.7027959212,-0.6576395462 H,0,-2.6843184257,-1.2425744036,-1.4146003729 C,0,-1.1765136742,-1.3643096309,0.1153768633 H,0,-1.0745743706,-2.4444410102,0.0205121426 C,0,-2.1181733448,0.7049586267,-0.6565876261 H,0,-2.6835735479,1.2462051041,-1.4127422036 C,0,-1.1756914321,1.364747732,0.1174105304 H,0,-1.0731074419,2.4449598916,0.0241764959 C,0,-0.7295789446,-0.7799949801,1.4399192365 H,0,0.2532544349,-1.184913742,1.7050614226 H,0,-1.4190523225,-1.1432144405,2.2146766706 C,0,-0.7291503542,0.7781821735,1.4410926183 H,0,0.2538879334,1.1821565373,1.7069171718 H,0,-1.4184868688,1.1406105534,2.2163428483 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4244 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0773 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3892 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3929 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.3156 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0773 calculate D2E/DX2 analytically ! ! R8 R(4,12) 2.3157 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4244 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0987 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.098 calculate D2E/DX2 analytically ! ! R12 R(8,19) 2.3504 calculate D2E/DX2 analytically ! ! R13 R(8,22) 2.3505 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.4078 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.5151 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3866 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0891 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.5151 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0955 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5582 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 106.8833 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 127.1117 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 114.2782 calculate D2E/DX2 analytically ! ! A4 A(3,2,16) 88.4748 calculate D2E/DX2 analytically ! ! A5 A(4,2,6) 108.9928 calculate D2E/DX2 analytically ! ! A6 A(4,2,16) 106.8167 calculate D2E/DX2 analytically ! ! A7 A(6,2,16) 106.8862 calculate D2E/DX2 analytically ! ! A8 A(1,4,2) 108.9926 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 114.2783 calculate D2E/DX2 analytically ! ! A10 A(1,4,12) 106.8871 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 127.1125 calculate D2E/DX2 analytically ! ! A12 A(2,4,12) 106.8159 calculate D2E/DX2 analytically ! ! A13 A(5,4,12) 88.4736 calculate D2E/DX2 analytically ! ! A14 A(2,6,7) 106.8832 calculate D2E/DX2 analytically ! ! A15 A(1,7,6) 107.391 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 109.8871 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 109.7871 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 109.8871 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 109.7874 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 110.0597 calculate D2E/DX2 analytically ! ! A21 A(7,8,19) 104.4922 calculate D2E/DX2 analytically ! ! A22 A(7,8,22) 104.4934 calculate D2E/DX2 analytically ! ! A23 A(19,8,22) 60.4686 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 120.2858 calculate D2E/DX2 analytically ! ! A25 A(11,10,14) 119.7792 calculate D2E/DX2 analytically ! ! A26 A(12,10,14) 118.4541 calculate D2E/DX2 analytically ! ! A27 A(4,12,10) 98.9697 calculate D2E/DX2 analytically ! ! A28 A(4,12,13) 99.6534 calculate D2E/DX2 analytically ! ! A29 A(4,12,18) 93.7206 calculate D2E/DX2 analytically ! ! A30 A(10,12,13) 119.2219 calculate D2E/DX2 analytically ! ! A31 A(10,12,18) 120.2514 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 115.5329 calculate D2E/DX2 analytically ! ! A33 A(10,14,15) 119.7791 calculate D2E/DX2 analytically ! ! A34 A(10,14,16) 118.4539 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 120.286 calculate D2E/DX2 analytically ! ! A36 A(2,16,14) 98.9709 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 99.6525 calculate D2E/DX2 analytically ! ! A38 A(2,16,21) 93.7228 calculate D2E/DX2 analytically ! ! A39 A(14,16,17) 119.2223 calculate D2E/DX2 analytically ! ! A40 A(14,16,21) 120.2503 calculate D2E/DX2 analytically ! ! A41 A(17,16,21) 115.5325 calculate D2E/DX2 analytically ! ! A42 A(12,18,19) 109.4917 calculate D2E/DX2 analytically ! ! A43 A(12,18,20) 107.6862 calculate D2E/DX2 analytically ! ! A44 A(12,18,21) 112.7304 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.6689 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 111.6648 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 109.2794 calculate D2E/DX2 analytically ! ! A48 A(8,19,18) 123.5186 calculate D2E/DX2 analytically ! ! A49 A(16,21,18) 112.7308 calculate D2E/DX2 analytically ! ! A50 A(16,21,22) 109.4925 calculate D2E/DX2 analytically ! ! A51 A(16,21,23) 107.6849 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 111.6645 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.2793 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.6694 calculate D2E/DX2 analytically ! ! A55 A(8,22,21) 123.5157 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,2) 5.6574 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) 154.4482 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,12) -109.4443 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,6) -9.0575 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,8) 110.4388 calculate D2E/DX2 analytically ! ! D6 D(4,1,7,9) -128.3777 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,1) 143.6771 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) -0.0019 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,12) -101.1751 calculate D2E/DX2 analytically ! ! D10 D(6,2,4,1) -0.0005 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,5) -143.6795 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,12) 115.1472 calculate D2E/DX2 analytically ! ! D13 D(16,2,4,1) -115.1477 calculate D2E/DX2 analytically ! ! D14 D(16,2,4,5) 101.1733 calculate D2E/DX2 analytically ! ! D15 D(16,2,4,12) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,7) -154.4459 calculate D2E/DX2 analytically ! ! D17 D(4,2,6,7) -5.6566 calculate D2E/DX2 analytically ! ! D18 D(16,2,6,7) 109.4457 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,14) 71.9764 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) -49.907 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,21) -166.5996 calculate D2E/DX2 analytically ! ! D22 D(4,2,16,14) -56.5227 calculate D2E/DX2 analytically ! ! D23 D(4,2,16,17) -178.4061 calculate D2E/DX2 analytically ! ! D24 D(4,2,16,21) 64.9013 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,14) -173.0776 calculate D2E/DX2 analytically ! ! D26 D(6,2,16,17) 65.039 calculate D2E/DX2 analytically ! ! D27 D(6,2,16,21) -51.6536 calculate D2E/DX2 analytically ! ! D28 D(1,4,12,10) 173.0771 calculate D2E/DX2 analytically ! ! D29 D(1,4,12,13) -65.04 calculate D2E/DX2 analytically ! ! D30 D(1,4,12,18) 51.6526 calculate D2E/DX2 analytically ! ! D31 D(2,4,12,10) 56.5223 calculate D2E/DX2 analytically ! ! D32 D(2,4,12,13) 178.4052 calculate D2E/DX2 analytically ! ! D33 D(2,4,12,18) -64.9021 calculate D2E/DX2 analytically ! ! D34 D(5,4,12,10) -71.977 calculate D2E/DX2 analytically ! ! D35 D(5,4,12,13) 49.9058 calculate D2E/DX2 analytically ! ! D36 D(5,4,12,18) 166.5985 calculate D2E/DX2 analytically ! ! D37 D(2,6,7,1) 9.0572 calculate D2E/DX2 analytically ! ! D38 D(2,6,7,8) -110.4391 calculate D2E/DX2 analytically ! ! D39 D(2,6,7,9) 128.3772 calculate D2E/DX2 analytically ! ! D40 D(1,7,8,19) -27.6424 calculate D2E/DX2 analytically ! ! D41 D(1,7,8,22) -90.3185 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,19) 90.3178 calculate D2E/DX2 analytically ! ! D43 D(6,7,8,22) 27.6416 calculate D2E/DX2 analytically ! ! D44 D(9,7,8,19) -148.6621 calculate D2E/DX2 analytically ! ! D45 D(9,7,8,22) 148.6617 calculate D2E/DX2 analytically ! ! D46 D(7,8,19,18) -72.6316 calculate D2E/DX2 analytically ! ! D47 D(22,8,19,18) 26.0339 calculate D2E/DX2 analytically ! ! D48 D(7,8,22,21) 72.6274 calculate D2E/DX2 analytically ! ! D49 D(19,8,22,21) -26.0361 calculate D2E/DX2 analytically ! ! D50 D(11,10,12,4) 100.8412 calculate D2E/DX2 analytically ! ! D51 D(11,10,12,13) -5.5871 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,18) -159.481 calculate D2E/DX2 analytically ! ! D53 D(14,10,12,4) -65.2487 calculate D2E/DX2 analytically ! ! D54 D(14,10,12,13) -171.677 calculate D2E/DX2 analytically ! ! D55 D(14,10,12,18) 34.429 calculate D2E/DX2 analytically ! ! D56 D(11,10,14,15) -0.0001 calculate D2E/DX2 analytically ! ! D57 D(11,10,14,16) -166.1619 calculate D2E/DX2 analytically ! ! D58 D(12,10,14,15) 166.1621 calculate D2E/DX2 analytically ! ! D59 D(12,10,14,16) 0.0004 calculate D2E/DX2 analytically ! ! D60 D(4,12,18,19) -54.9232 calculate D2E/DX2 analytically ! ! D61 D(4,12,18,20) -169.353 calculate D2E/DX2 analytically ! ! D62 D(4,12,18,21) 70.0281 calculate D2E/DX2 analytically ! ! D63 D(10,12,18,19) -157.5616 calculate D2E/DX2 analytically ! ! D64 D(10,12,18,20) 88.0086 calculate D2E/DX2 analytically ! ! D65 D(10,12,18,21) -32.6103 calculate D2E/DX2 analytically ! ! D66 D(13,12,18,19) 47.6269 calculate D2E/DX2 analytically ! ! D67 D(13,12,18,20) -66.8029 calculate D2E/DX2 analytically ! ! D68 D(13,12,18,21) 172.5782 calculate D2E/DX2 analytically ! ! D69 D(10,14,16,2) 65.2497 calculate D2E/DX2 analytically ! ! D70 D(10,14,16,17) 171.6778 calculate D2E/DX2 analytically ! ! D71 D(10,14,16,21) -34.4311 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,2) -100.8396 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) 5.5884 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,21) 159.4796 calculate D2E/DX2 analytically ! ! D75 D(2,16,21,18) -70.0256 calculate D2E/DX2 analytically ! ! D76 D(2,16,21,22) 54.9263 calculate D2E/DX2 analytically ! ! D77 D(2,16,21,23) 169.3564 calculate D2E/DX2 analytically ! ! D78 D(14,16,21,18) 32.6154 calculate D2E/DX2 analytically ! ! D79 D(14,16,21,22) 157.5672 calculate D2E/DX2 analytically ! ! D80 D(14,16,21,23) -88.0027 calculate D2E/DX2 analytically ! ! D81 D(17,16,21,18) -172.5757 calculate D2E/DX2 analytically ! ! D82 D(17,16,21,22) -47.6238 calculate D2E/DX2 analytically ! ! D83 D(17,16,21,23) 66.8063 calculate D2E/DX2 analytically ! ! D84 D(12,18,19,8) 101.4873 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,8) -142.7912 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,8) -24.079 calculate D2E/DX2 analytically ! ! D87 D(12,18,21,16) -0.0031 calculate D2E/DX2 analytically ! ! D88 D(12,18,21,22) -123.7619 calculate D2E/DX2 analytically ! ! D89 D(12,18,21,23) 119.6978 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,16) 123.7546 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) -0.0042 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -116.5446 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,16) -119.7054 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 116.5358 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -0.0046 calculate D2E/DX2 analytically ! ! D96 D(16,21,22,8) -101.4829 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,8) 24.0844 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,8) 142.7966 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 8 0 1.822845 -1.148278 -0.249992 2 6 0 0.740071 0.695124 -0.997692 3 1 0 0.460375 1.345810 -1.809413 4 6 0 0.739680 -0.694094 -0.998743 5 1 0 0.459594 -1.343407 -1.811428 6 8 0 1.823486 1.147570 -0.248244 7 6 0 2.431564 -0.000966 0.334945 8 1 0 2.264165 -0.001744 1.420784 9 1 0 3.508296 -0.001106 0.119878 10 6 0 -2.118594 -0.702796 -0.657640 11 1 0 -2.684318 -1.242574 -1.414600 12 6 0 -1.176514 -1.364310 0.115377 13 1 0 -1.074574 -2.444441 0.020512 14 6 0 -2.118173 0.704959 -0.656588 15 1 0 -2.683574 1.246205 -1.412742 16 6 0 -1.175691 1.364748 0.117411 17 1 0 -1.073107 2.444960 0.024176 18 6 0 -0.729579 -0.779995 1.439919 19 1 0 0.253254 -1.184914 1.705061 20 1 0 -1.419052 -1.143214 2.214677 21 6 0 -0.729150 0.778182 1.441093 22 1 0 0.253888 1.182157 1.706917 23 1 0 -1.418487 1.140611 2.216343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.264859 0.000000 3 H 3.241696 1.077271 0.000000 4 C 1.392895 1.389218 2.212783 0.000000 5 H 2.081972 2.212790 2.689218 1.077271 0.000000 6 O 2.295848 1.392899 2.081975 2.264864 3.241714 7 C 1.424435 2.263098 3.208997 2.263100 3.209007 8 H 2.073836 2.942366 3.937478 2.942365 3.937477 9 H 2.072089 3.065415 3.850476 3.065417 3.850493 10 C 3.987427 3.200278 3.489190 2.878568 2.896319 11 H 4.656149 3.956631 4.092030 3.492496 3.170462 12 C 3.029243 3.025473 3.705262 2.315653 2.527818 13 H 3.185632 3.766503 4.480033 2.719212 2.630960 14 C 4.373949 2.878543 2.896309 3.200272 3.489175 15 H 5.233865 3.492463 3.170439 3.956617 4.092010 16 C 3.929567 2.315598 2.527790 3.025438 3.705223 17 H 4.623101 2.719146 2.630922 3.766460 4.479994 18 C 3.083229 3.205900 4.061182 2.848363 3.507538 19 H 2.507427 3.328124 4.335780 2.790711 3.526102 20 H 4.072409 4.284929 5.091246 3.897165 4.447348 21 C 3.617139 2.848365 3.507557 3.205909 4.061175 22 H 3.423747 2.790786 3.526187 3.328198 4.335843 23 H 4.672050 3.897159 4.447352 4.284927 5.091215 6 7 8 9 10 6 O 0.000000 7 C 1.424430 0.000000 8 H 2.073831 1.098667 0.000000 9 H 2.072089 1.098001 1.800061 0.000000 10 C 4.373952 4.709748 4.901010 5.723530 0.000000 11 H 5.233878 5.547499 5.836656 6.499565 1.088299 12 C 3.929600 3.863307 3.924149 4.879118 1.386604 13 H 4.623151 4.285142 4.367460 5.194465 2.140840 14 C 3.987396 4.709732 4.900999 5.723512 1.407755 15 H 4.656111 5.547475 5.836640 6.499535 2.165176 16 C 3.029181 3.863261 3.924117 4.879068 2.400938 17 H 3.185544 4.285073 4.367409 5.194387 3.386190 18 C 3.617118 3.438121 3.093306 4.506525 2.516958 19 H 3.423669 2.832663 2.350418 3.809134 3.382375 20 H 4.672015 4.434565 3.936916 5.474610 2.988901 21 C 3.083222 3.438131 3.093321 4.506534 2.920364 22 H 2.507487 2.832729 2.350470 3.809196 3.843546 23 H 4.072423 4.434607 3.936980 5.474657 3.485408 11 12 13 14 15 11 H 0.000000 12 C 2.151540 0.000000 13 H 2.468868 1.089071 0.000000 14 C 2.165176 2.400942 3.386190 0.000000 15 H 2.488780 3.379521 4.273636 1.088299 0.000000 16 C 3.379518 2.729058 3.811762 1.386603 2.151541 17 H 4.273639 3.811764 4.889402 2.140843 2.468876 18 C 3.490454 1.515119 2.214525 2.920381 4.007650 19 H 4.285434 2.145581 2.487417 3.843524 4.925038 20 H 3.844792 2.124798 2.574143 3.485495 4.523992 21 C 4.007633 2.558892 3.538738 2.516944 3.490442 22 H 4.925063 3.326190 4.214378 3.382388 4.285447 23 H 4.523898 3.278297 4.218121 2.988826 3.844718 16 17 18 19 20 16 C 0.000000 17 H 1.089070 0.000000 18 C 2.558900 3.538739 0.000000 19 H 3.326153 4.214332 1.095546 0.000000 20 H 3.278357 4.218171 1.098886 1.748730 0.000000 21 C 1.515121 2.214522 1.558178 2.211005 2.183154 22 H 2.145593 2.487409 2.211003 2.367071 2.909278 23 H 2.124783 2.574142 2.183152 2.909328 2.283826 21 22 23 21 C 0.000000 22 H 1.095547 0.000000 23 H 1.098887 1.748736 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 8 0 1.815864 -1.147924 -0.185710 2 6 0 0.758511 0.694622 -0.970957 3 1 0 0.506247 1.344632 -1.792153 4 6 0 0.758511 -0.694596 -0.970985 5 1 0 0.506224 -1.344586 -1.792190 6 8 0 1.815857 1.147924 -0.185652 7 6 0 2.404168 -0.000011 0.418614 8 1 0 2.200161 -0.000037 1.498174 9 1 0 3.487555 -0.000006 0.240066 10 6 0 -2.109657 -0.703851 -0.726689 11 1 0 -2.649332 -1.244346 -1.501938 12 6 0 -1.194076 -1.364531 0.078224 13 1 0 -1.088711 -2.444703 -0.012336 14 6 0 -2.109633 0.703904 -0.726672 15 1 0 -2.649288 1.244435 -1.501909 16 6 0 -1.194022 1.364527 0.078251 17 1 0 -1.088622 2.444699 -0.012267 18 6 0 -0.792320 -0.779116 1.416681 19 1 0 0.181093 -1.183563 1.715196 20 1 0 -1.507495 -1.141959 2.167960 21 6 0 -0.792330 0.779062 1.416708 22 1 0 0.181057 1.183508 1.715309 23 1 0 -1.507572 1.141866 2.167943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100725 1.0127359 0.9486740 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 S 6 bf 1 - 1 3.431485302598 -2.169261883342 -0.350941924811 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 3.431485302598 -2.169261883342 -0.350941924811 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 3.431485302598 -2.169261883342 -0.350941924811 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 3.431485302598 -2.169261883342 -0.350941924811 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.433377246264 1.312645579290 -1.834843262485 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.433377246264 1.312645579290 -1.834843262485 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.433377246264 1.312645579290 -1.834843262485 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.433377246264 1.312645579290 -1.834843262485 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.956667284369 2.540986725170 -3.386678015659 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.956667284369 2.540986725170 -3.386678015659 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 1.433378918318 -1.312596776015 -1.834896350028 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 1.433378918318 -1.312596776015 -1.834896350028 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 1.433378918318 -1.312596776015 -1.834896350028 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 1.433378918318 -1.312596776015 -1.834896350028 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.956624371384 -2.540899208928 -3.386747970219 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.956624371384 -2.540899208928 -3.386747970219 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.431472840496 2.169262230328 -0.350831993645 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 3.431472840496 2.169262230328 -0.350831993645 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 3.431472840496 2.169262230328 -0.350831993645 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.431472840496 2.169262230328 -0.350831993645 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.543219058065 -0.000020308400 0.791066011996 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 4.543219058065 -0.000020308400 0.791066011996 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 4.543219058065 -0.000020308400 0.791066011996 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.543219058065 -0.000020308400 0.791066011996 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.157701052748 -0.000070687662 2.831138658055 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.157701052748 -0.000070687662 2.831138658055 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 6.590524238516 -0.000011123421 0.453659581904 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 6.590524238516 -0.000011123421 0.453659581904 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.986673711416 -1.330086039833 -1.373242398382 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.986673711416 -1.330086039833 -1.373242398382 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.986673711416 -1.330086039833 -1.373242398382 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.986673711416 -1.330086039833 -1.373242398382 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.006511933523 -2.351472544875 -2.838250749113 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -5.006511933523 -2.351472544875 -2.838250749113 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -2.256475934190 -2.578589650132 0.147821143792 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -2.256475934190 -2.578589650132 0.147821143792 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -2.256475934190 -2.578589650132 0.147821143792 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -2.256475934190 -2.578589650132 0.147821143792 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -2.057365656764 -4.619819217460 -0.023312573895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -2.057365656764 -4.619819217460 -0.023312573895 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -3.986628246451 1.330185379079 -1.373210438270 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -3.986628246451 1.330185379079 -1.373210438270 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -3.986628246451 1.330185379079 -1.373210438270 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -3.986628246451 1.330185379079 -1.373210438270 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -5.006429341067 2.351640650157 -2.838197060796 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -5.006429341067 2.351640650157 -2.838197060796 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -2.256374824853 2.578583031391 0.147873001413 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 -2.256374824853 2.578583031391 0.147873001413 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 -2.256374824853 2.578583031391 0.147873001413 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -2.256374824853 2.578583031391 0.147873001413 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -2.057197560736 4.619812449029 -0.023180741879 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -2.057197560736 4.619812449029 -0.023180741879 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -1.497267125121 -1.472315965753 2.677139180891 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -1.497267125121 -1.472315965753 2.677139180891 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -1.497267125121 -1.472315965753 2.677139180891 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -1.497267125121 -1.472315965753 2.677139180891 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.342216589857 -2.236610062256 3.241250298938 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.342216589857 -2.236610062256 3.241250298938 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -2.848752705304 -2.157990369751 4.096850512980 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -2.848752705304 -2.157990369751 4.096850512980 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -1.497287376921 1.472213066965 2.677189301602 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -1.497287376921 1.472213066965 2.677189301602 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -1.497287376921 1.472213066965 2.677189301602 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -1.497287376921 1.472213066965 2.677189301602 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.342147934722 2.236506032148 3.241463625192 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.342147934722 2.236506032148 3.241463625192 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.848897441131 2.157814682414 4.096818638971 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.848897441131 2.157814682414 4.096818638971 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5327075284 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Exo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.92D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.32D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.48D-16 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18944 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 O 1S 0.77920 0.61506 -0.00007 -0.00003 -0.00014 2 2S 0.02016 0.01599 0.00001 0.00009 -0.00035 3 2PX -0.00021 -0.00016 -0.00009 0.00008 0.00006 4 2PY 0.00071 0.00053 0.00000 0.00004 -0.00003 5 2PZ -0.00009 -0.00005 -0.00006 0.00006 0.00002 6 3S 0.01048 0.00803 0.00114 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0.00019 47 4YZ -0.00004 -0.00006 0.00000 0.00007 0.00001 48 5 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 49 2S -0.00004 0.00011 0.00039 0.00139 0.00070 50 6 O 1S -0.61505 0.77921 -0.00007 -0.00003 0.00014 51 2S -0.01589 0.02024 0.00001 0.00009 0.00035 52 2PX 0.00016 -0.00020 -0.00009 0.00008 -0.00006 53 2PY 0.00056 -0.00068 0.00000 -0.00004 -0.00003 54 2PZ 0.00007 -0.00006 -0.00006 0.00006 -0.00002 55 3S -0.00833 0.01024 0.00114 0.00001 -0.00352 56 3PX 0.00030 -0.00021 0.00053 -0.00028 0.00045 57 3PY 0.00016 -0.00036 0.00039 0.00072 0.00031 58 3PZ 0.00009 -0.00012 0.00039 -0.00014 -0.00008 59 4XX 0.00511 -0.00644 -0.00010 -0.00015 0.00038 60 4YY 0.00511 -0.00654 -0.00050 -0.00004 0.00038 61 4ZZ 0.00511 -0.00644 -0.00002 -0.00008 0.00034 62 4XY -0.00001 0.00000 0.00016 -0.00009 0.00017 63 4XZ 0.00001 -0.00004 -0.00020 -0.00032 0.00037 64 4YZ -0.00001 0.00001 0.00020 -0.00004 0.00013 65 7 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 66 2S 0.00004 0.00035 0.04864 -0.00058 0.00000 67 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0.00000 0.00000 0.00000 0.00000 176 3S -0.00079 0.00369 -0.00124 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00074 0.00000 178 3PY -0.00111 0.00189 -0.00167 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4YY -0.00001 -0.00002 -0.00001 0.00000 0.00000 182 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 -0.00016 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00002 0.00000 0.00005 0.00000 187 2S -0.00005 -0.00016 0.00020 0.00028 -0.00001 188 23 H 1S 0.00000 0.00003 0.00000 0.00003 0.00000 189 2S 0.00013 -0.00003 0.00003 0.00017 -0.00003 166 167 168 169 170 166 4YZ 0.00091 167 19 H 1S 0.00021 0.21593 168 2S 0.00003 0.11187 0.16629 169 20 H 1S 0.00098 -0.00052 -0.00841 0.21529 170 2S 0.00021 -0.00817 -0.02546 0.11394 0.15893 171 21 C 1S 0.00000 0.00000 0.00009 0.00000 0.00013 172 2S 0.00000 -0.00011 -0.00166 -0.00013 -0.00208 173 2PX 0.00000 -0.00012 -0.00196 -0.00008 -0.00121 174 2PY 0.00000 -0.00032 -0.00464 -0.00033 -0.00487 175 2PZ 0.00104 0.00000 -0.00003 -0.00008 -0.00081 176 3S 0.00000 -0.00122 -0.00090 -0.00222 -0.00793 177 3PX 0.00000 -0.00112 -0.00407 -0.00056 -0.00243 178 3PY 0.00000 -0.00278 -0.00869 -0.00202 -0.00760 179 3PZ 0.00072 -0.00020 -0.00031 -0.00076 -0.00160 180 4XX 0.00000 0.00000 -0.00005 0.00000 0.00013 181 4YY 0.00000 0.00002 -0.00016 0.00003 -0.00003 182 4ZZ 0.00000 0.00000 0.00020 0.00000 0.00003 183 4XY 0.00000 0.00005 0.00028 0.00003 0.00017 184 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 185 4YZ -0.00012 0.00000 0.00002 0.00003 0.00015 186 22 H 1S 0.00000 -0.00003 -0.00165 0.00000 0.00038 187 2S 0.00002 -0.00165 -0.00908 0.00041 0.00361 188 23 H 1S 0.00003 0.00000 0.00041 -0.00005 -0.00202 189 2S 0.00015 0.00038 0.00361 -0.00202 -0.00835 171 172 173 174 175 171 21 C 1S 2.05092 172 2S -0.01170 0.30682 173 2PX 0.00000 0.00000 0.41187 174 2PY 0.00000 0.00000 0.00000 0.38124 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.38896 176 3S -0.03425 0.22724 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.10595 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.09887 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10248 180 4XX -0.00141 0.00014 0.00000 0.00000 0.00000 181 4YY -0.00123 -0.00365 0.00000 0.00000 0.00000 182 4ZZ -0.00129 -0.00249 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00170 0.02784 0.07933 0.01254 0.00673 187 2S -0.00043 0.00951 0.05033 0.00744 0.00403 188 23 H 1S -0.00166 0.02734 0.04266 0.00966 0.04456 189 2S -0.00064 0.00994 0.02850 0.00581 0.02893 176 177 178 179 180 176 3S 0.30210 177 3PX 0.00000 0.08585 178 3PY 0.00000 0.00000 0.08588 179 3PZ 0.00000 0.00000 0.00000 0.09074 180 4XX -0.00022 0.00000 0.00000 0.00000 0.00114 181 4YY -0.00323 0.00000 0.00000 0.00000 -0.00011 182 4ZZ -0.00010 0.00000 0.00000 0.00000 -0.00006 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03034 0.05115 0.00787 0.00549 0.00438 187 2S -0.00478 0.04890 0.00646 0.00408 0.00431 188 23 H 1S 0.03402 0.02646 0.00710 0.02917 0.00062 189 2S 0.01332 0.02783 0.00656 0.02844 0.00050 181 182 183 184 185 181 4YY 0.00121 182 4ZZ -0.00011 0.00105 183 4XY 0.00000 0.00000 0.00096 184 4XZ 0.00000 0.00000 0.00000 0.00130 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 186 22 H 1S -0.00079 -0.00093 0.00195 0.00104 0.00021 187 2S -0.00101 -0.00230 0.00042 0.00029 0.00003 188 23 H 1S -0.00087 0.00098 0.00087 0.00338 0.00098 189 2S -0.00155 0.00172 0.00021 0.00078 0.00021 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.11187 0.16628 188 23 H 1S -0.00052 -0.00841 0.21529 189 2S -0.00817 -0.02546 0.11394 0.15893 Gross orbital populations: 1 1 1 O 1S 1.99234 2 2S 0.89932 3 2PX 0.93696 4 2PY 0.96357 5 2PZ 1.01236 6 3S 1.00625 7 3PX 0.52121 8 3PY 0.55960 9 3PZ 0.56879 10 4XX 0.00128 11 4YY -0.00122 12 4ZZ -0.00484 13 4XY 0.00766 14 4XZ 0.00371 15 4YZ 0.00696 16 2 C 1S 1.99219 17 2S 0.70394 18 2PX 0.59317 19 2PY 0.75709 20 2PZ 0.65429 21 3S 0.49498 22 3PX 0.25387 23 3PY 0.17399 24 3PZ 0.26761 25 4XX -0.00743 26 4YY 0.00527 27 4ZZ -0.00003 28 4XY 0.01112 29 4XZ 0.01091 30 4YZ 0.01425 31 3 H 1S 0.52970 32 2S 0.30213 33 4 C 1S 1.99219 34 2S 0.70394 35 2PX 0.59317 36 2PY 0.75709 37 2PZ 0.65430 38 3S 0.49498 39 3PX 0.25387 40 3PY 0.17399 41 3PZ 0.26762 42 4XX -0.00743 43 4YY 0.00527 44 4ZZ -0.00003 45 4XY 0.01112 46 4XZ 0.01091 47 4YZ 0.01425 48 5 H 1S 0.52970 49 2S 0.30213 50 6 O 1S 1.99234 51 2S 0.89932 52 2PX 0.93697 53 2PY 0.96356 54 2PZ 1.01237 55 3S 1.00625 56 3PX 0.52121 57 3PY 0.55960 58 3PZ 0.56880 59 4XX 0.00128 60 4YY -0.00122 61 4ZZ -0.00484 62 4XY 0.00766 63 4XZ 0.00371 64 4YZ 0.00696 65 7 C 1S 1.99193 66 2S 0.70992 67 2PX 0.73000 68 2PY 0.53059 69 2PZ 0.72494 70 3S 0.45533 71 3PX 0.24763 72 3PY 0.09849 73 3PZ 0.23702 74 4XX 0.01406 75 4YY 0.00335 76 4ZZ 0.01373 77 4XY 0.01769 78 4XZ 0.00681 79 4YZ 0.01936 80 8 H 1S 0.54161 81 2S 0.31783 82 9 H 1S 0.54013 83 2S 0.30934 84 10 C 1S 1.99191 85 2S 0.70501 86 2PX 0.64895 87 2PY 0.74795 88 2PZ 0.68315 89 3S 0.50002 90 3PX 0.32197 91 3PY 0.20203 92 3PZ 0.30109 93 4XX -0.01176 94 4YY 0.00155 95 4ZZ -0.00528 96 4XY 0.00869 97 4XZ 0.00540 98 4YZ 0.00997 99 11 H 1S 0.53307 100 2S 0.35110 101 12 C 1S 1.99262 102 2S 0.70383 103 2PX 0.61235 104 2PY 0.72535 105 2PZ 0.68244 106 3S 0.59619 107 3PX 0.32768 108 3PY 0.24310 109 3PZ 0.25795 110 4XX -0.01515 111 4YY 0.01157 112 4ZZ -0.00535 113 4XY 0.00395 114 4XZ 0.00662 115 4YZ 0.00631 116 13 H 1S 0.53359 117 2S 0.34361 118 14 C 1S 1.99191 119 2S 0.70501 120 2PX 0.64895 121 2PY 0.74795 122 2PZ 0.68315 123 3S 0.50002 124 3PX 0.32197 125 3PY 0.20203 126 3PZ 0.30109 127 4XX -0.01176 128 4YY 0.00155 129 4ZZ -0.00528 130 4XY 0.00869 131 4XZ 0.00540 132 4YZ 0.00997 133 15 H 1S 0.53307 134 2S 0.35110 135 16 C 1S 1.99262 136 2S 0.70383 137 2PX 0.61236 138 2PY 0.72535 139 2PZ 0.68244 140 3S 0.59620 141 3PX 0.32767 142 3PY 0.24311 143 3PZ 0.25795 144 4XX -0.01515 145 4YY 0.01157 146 4ZZ -0.00535 147 4XY 0.00395 148 4XZ 0.00662 149 4YZ 0.00631 150 17 H 1S 0.53359 151 2S 0.34361 152 18 C 1S 1.99220 153 2S 0.68132 154 2PX 0.72499 155 2PY 0.68460 156 2PZ 0.69614 157 3S 0.58935 158 3PX 0.33284 159 3PY 0.27010 160 3PZ 0.28727 161 4XX 0.00505 162 4YY -0.00217 163 4ZZ -0.00062 164 4XY 0.00716 165 4XZ 0.00968 166 4YZ 0.00762 167 19 H 1S 0.53199 168 2S 0.32147 169 20 H 1S 0.52953 170 2S 0.32409 171 21 C 1S 1.99220 172 2S 0.68132 173 2PX 0.72499 174 2PY 0.68460 175 2PZ 0.69614 176 3S 0.58934 177 3PX 0.33283 178 3PY 0.27010 179 3PZ 0.28727 180 4XX 0.00505 181 4YY -0.00217 182 4ZZ -0.00062 183 4XY 0.00716 184 4XZ 0.00969 185 4YZ 0.00762 186 22 H 1S 0.53199 187 2S 0.32147 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.190563 -0.039176 0.002500 0.230648 -0.036733 -0.042485 2 C -0.039176 4.923721 0.381030 0.490226 -0.042178 0.230645 3 H 0.002500 0.381030 0.540700 -0.042179 -0.000191 -0.036733 4 C 0.230648 0.490226 -0.042179 4.923714 0.381029 -0.039175 5 H -0.036733 -0.042178 -0.000191 0.381029 0.540697 0.002500 6 O -0.042485 0.230645 -0.036733 -0.039175 0.002500 8.190568 7 C 0.255654 -0.058176 0.005649 -0.058175 0.005649 0.255655 8 H -0.050937 0.004887 -0.000394 0.004887 -0.000394 -0.050938 9 H -0.035476 0.003982 0.000081 0.003982 0.000081 -0.035476 10 C 0.000580 -0.022833 0.002106 -0.016892 -0.004214 0.000474 11 H -0.000014 -0.000074 0.000020 0.000631 0.000298 0.000001 12 C -0.010796 -0.006324 0.001041 0.109652 -0.018625 -0.000388 13 H 0.000523 0.001099 -0.000034 -0.008901 -0.000380 -0.000011 14 C 0.000474 -0.016897 -0.004214 -0.022835 0.002106 0.000580 15 H 0.000001 0.000631 0.000298 -0.000074 0.000020 -0.000014 16 C -0.000388 0.109657 -0.018628 -0.006324 0.001041 -0.010797 17 H -0.000011 -0.008902 -0.000380 0.001100 -0.000034 0.000523 18 C -0.004499 -0.014420 0.000286 -0.004118 0.000461 0.000320 19 H 0.013082 0.000553 -0.000050 -0.010510 0.000522 0.000124 20 H 0.000029 0.000341 0.000003 0.002064 -0.000059 -0.000028 21 C 0.000320 -0.004121 0.000461 -0.014421 0.000286 -0.004498 22 H 0.000124 -0.010507 0.000522 0.000553 -0.000050 0.013079 23 H -0.000028 0.002064 -0.000059 0.000341 0.000003 0.000029 7 8 9 10 11 12 1 O 0.255654 -0.050937 -0.035476 0.000580 -0.000014 -0.010796 2 C -0.058176 0.004887 0.003982 -0.022833 -0.000074 -0.006324 3 H 0.005649 -0.000394 0.000081 0.002106 0.000020 0.001041 4 C -0.058175 0.004887 0.003982 -0.016892 0.000631 0.109652 5 H 0.005649 -0.000394 0.000081 -0.004214 0.000298 -0.018625 6 O 0.255655 -0.050938 -0.035476 0.000474 0.000001 -0.000388 7 C 4.669056 0.360626 0.366220 -0.000126 0.000000 0.000261 8 H 0.360626 0.665517 -0.072755 -0.000062 0.000000 0.000714 9 H 0.366220 -0.072755 0.618323 0.000006 0.000000 -0.000074 10 C -0.000126 -0.000062 0.000006 4.906220 0.367130 0.553426 11 H 0.000000 0.000000 0.000000 0.367130 0.624220 -0.052127 12 C 0.000261 0.000714 -0.000074 0.553426 -0.052127 4.999261 13 H -0.000038 0.000009 0.000000 -0.042416 -0.007995 0.361913 14 C -0.000126 -0.000062 0.000006 0.509926 -0.051751 -0.043943 15 H 0.000000 0.000000 0.000000 -0.051751 -0.007408 0.006077 16 C 0.000261 0.000714 -0.000074 -0.043943 0.006077 -0.022711 17 H -0.000038 0.000009 0.000000 0.007379 -0.000145 0.000137 18 C -0.000447 0.000523 0.000065 -0.023519 0.005698 0.374478 19 H -0.000292 -0.001804 0.000259 0.003493 -0.000199 -0.033817 20 H -0.000014 0.000088 -0.000002 -0.005862 -0.000050 -0.039434 21 C -0.000447 0.000522 0.000065 -0.031230 -0.000156 -0.033024 22 H -0.000292 -0.001803 0.000259 0.001074 0.000017 0.001389 23 H -0.000014 0.000088 -0.000002 0.001688 -0.000001 0.002384 13 14 15 16 17 18 1 O 0.000523 0.000474 0.000001 -0.000388 -0.000011 -0.004499 2 C 0.001099 -0.016897 0.000631 0.109657 -0.008902 -0.014420 3 H -0.000034 -0.004214 0.000298 -0.018628 -0.000380 0.000286 4 C -0.008901 -0.022835 -0.000074 -0.006324 0.001100 -0.004118 5 H -0.000380 0.002106 0.000020 0.001041 -0.000034 0.000461 6 O -0.000011 0.000580 -0.000014 -0.010797 0.000523 0.000320 7 C -0.000038 -0.000126 0.000000 0.000261 -0.000038 -0.000447 8 H 0.000009 -0.000062 0.000000 0.000714 0.000009 0.000523 9 H 0.000000 0.000006 0.000000 -0.000074 0.000000 0.000065 10 C -0.042416 0.509926 -0.051751 -0.043943 0.007379 -0.023519 11 H -0.007995 -0.051751 -0.007408 0.006077 -0.000145 0.005698 12 C 0.361913 -0.043943 0.006077 -0.022711 0.000137 0.374478 13 H 0.613634 0.007379 -0.000145 0.000137 -0.000004 -0.051200 14 C 0.007379 4.906237 0.367131 0.553418 -0.042416 -0.031231 15 H -0.000145 0.367131 0.624220 -0.052128 -0.007995 -0.000156 16 C 0.000137 0.553418 -0.052128 4.999272 0.361913 -0.033023 17 H -0.000004 -0.042416 -0.007995 0.361913 0.613633 0.005215 18 C -0.051200 -0.031231 -0.000156 -0.033023 0.005215 5.060584 19 H -0.000666 0.001074 0.000017 0.001388 -0.000156 0.352746 20 H -0.000657 0.001688 -0.000001 0.002384 -0.000112 0.375820 21 C 0.005215 -0.023518 0.005698 0.374476 -0.051200 0.333678 22 H -0.000156 0.003493 -0.000199 -0.033815 -0.000666 -0.027675 23 H -0.000112 -0.005864 -0.000050 -0.039435 -0.000656 -0.034060 19 20 21 22 23 1 O 0.013082 0.000029 0.000320 0.000124 -0.000028 2 C 0.000553 0.000341 -0.004121 -0.010507 0.002064 3 H -0.000050 0.000003 0.000461 0.000522 -0.000059 4 C -0.010510 0.002064 -0.014421 0.000553 0.000341 5 H 0.000522 -0.000059 0.000286 -0.000050 0.000003 6 O 0.000124 -0.000028 -0.004498 0.013079 0.000029 7 C -0.000292 -0.000014 -0.000447 -0.000292 -0.000014 8 H -0.001804 0.000088 0.000522 -0.001803 0.000088 9 H 0.000259 -0.000002 0.000065 0.000259 -0.000002 10 C 0.003493 -0.005862 -0.031230 0.001074 0.001688 11 H -0.000199 -0.000050 -0.000156 0.000017 -0.000001 12 C -0.033817 -0.039434 -0.033024 0.001389 0.002384 13 H -0.000666 -0.000657 0.005215 -0.000156 -0.000112 14 C 0.001074 0.001688 -0.023518 0.003493 -0.005864 15 H 0.000017 -0.000001 0.005698 -0.000199 -0.000050 16 C 0.001388 0.002384 0.374476 -0.033815 -0.039435 17 H -0.000156 -0.000112 -0.051200 -0.000666 -0.000656 18 C 0.352746 0.375820 0.333678 -0.027675 -0.034060 19 H 0.605945 -0.042570 -0.027674 -0.012411 0.004405 20 H -0.042570 0.602096 -0.034061 0.004405 -0.012447 21 C -0.027674 -0.034061 5.060583 0.352747 0.375820 22 H -0.012411 0.004405 0.352747 0.605941 -0.042568 23 H 0.004405 -0.012447 0.375820 -0.042568 0.602095 Mulliken charges: 1 1 O -0.473957 2 C 0.074771 3 H 0.168164 4 C 0.074776 5 H 0.168164 6 O -0.473958 7 C 0.199154 8 H 0.140561 9 H 0.150527 10 C -0.110653 11 H 0.115827 12 C -0.149470 13 H 0.122803 14 C -0.110652 15 H 0.115826 16 C -0.149473 17 H 0.122805 18 C -0.285526 19 H 0.146540 20 H 0.146377 21 C -0.285523 22 H 0.146538 23 H 0.146378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.473957 2 C 0.242934 4 C 0.242940 6 O -0.473958 7 C 0.490243 10 C 0.005174 12 C -0.026666 14 C 0.005174 16 C -0.026668 18 C 0.007391 21 C 0.007394 APT charges: 1 1 O -0.678507 2 C 0.345728 3 H 0.008165 4 C 0.345744 5 H 0.008166 6 O -0.678489 7 C 0.788459 8 H -0.070692 9 H -0.078371 10 C -0.099176 11 H 0.001911 12 C 0.123505 13 H -0.027092 14 C -0.099201 15 H 0.001911 16 C 0.123521 17 H -0.027090 18 C 0.068941 19 H -0.021293 20 H -0.041895 21 C 0.068941 22 H -0.021294 23 H -0.041894 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.678507 2 C 0.353893 4 C 0.353910 6 O -0.678489 7 C 0.639396 10 C -0.097265 12 C 0.096413 14 C -0.097290 16 C 0.096431 18 C 0.005754 21 C 0.005753 Electronic spatial extent (au): = 1462.8839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0612 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= 2.5919 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5919 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3333 YYY= 0.0002 ZZZ= -4.5892 XYY= -4.5858 XXY= -0.0002 XXZ= 2.3227 XZZ= 4.2930 YZZ= -0.0001 YYZ= -4.6296 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3606 YYYY= -454.0213 ZZZZ= -400.8056 XXXY= -0.0001 XXXZ= 25.2430 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= -1.4207 ZZZY= 0.0003 XXYY= -270.3084 XXZZ= -230.4608 YYZZ= -137.0168 XXYZ= -0.0003 YYXZ= 2.4750 ZZXY= 0.0002 N-N= 6.505327075284D+02 E-N=-2.466033973046D+03 KE= 4.958567262075D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026209 2 O -19.176831 29.026294 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186434 15.890009 7 O -10.186413 15.884505 8 O -10.180368 15.882764 9 O -10.180191 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107170 2.296511 13 O -1.013196 2.785728 14 O -0.829083 1.400528 15 O -0.765910 1.721691 16 O -0.733694 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895231 19 O -0.614530 1.756570 20 O -0.603988 1.457178 21 O -0.584675 1.408521 22 O -0.532373 1.336098 23 O -0.511536 1.178836 24 O -0.494177 0.996015 25 O -0.470195 1.352495 26 O -0.446714 1.573906 27 O -0.443552 1.142778 28 O -0.441051 1.573981 29 O -0.405579 1.357443 30 O -0.397902 1.212978 31 O -0.389633 1.719201 32 O -0.384146 1.292263 33 O -0.373286 1.574912 34 O -0.355257 2.366918 35 O -0.348815 1.413639 36 O -0.328581 1.796849 37 O -0.319423 1.470108 38 O -0.317078 1.391306 39 O -0.286258 1.368464 40 O -0.198004 1.279519 41 O -0.185596 1.798746 42 V -0.006986 1.479528 43 V 0.010187 1.673708 44 V 0.083784 0.940030 45 V 0.112324 0.984453 46 V 0.119131 1.770391 47 V 0.122473 1.842701 48 V 0.123160 1.000008 49 V 0.135170 1.073442 50 V 0.144245 1.535424 51 V 0.145259 1.041204 52 V 0.163940 1.653317 53 V 0.171443 1.388435 54 V 0.177647 1.367761 55 V 0.192699 1.270980 56 V 0.197769 2.353251 57 V 0.203002 1.219672 58 V 0.228869 1.314635 59 V 0.236120 1.143556 60 V 0.242718 1.412507 61 V 0.249117 1.439815 62 V 0.304390 1.683470 63 V 0.313627 1.479593 64 V 0.326618 1.752220 65 V 0.370135 2.525705 66 V 0.432161 1.929595 67 V 0.473979 1.814285 68 V 0.477974 1.842653 69 V 0.491399 1.616001 70 V 0.508302 2.036335 71 V 0.523168 2.095562 72 V 0.546530 2.522659 73 V 0.547873 1.755778 74 V 0.548669 2.108155 75 V 0.568904 2.371508 76 V 0.579347 2.171882 77 V 0.607436 2.323844 78 V 0.613355 1.950979 79 V 0.618228 1.942451 80 V 0.636306 2.358890 81 V 0.663090 2.521671 82 V 0.678634 2.532031 83 V 0.712831 2.399496 84 V 0.722927 2.418494 85 V 0.740943 2.512538 86 V 0.751900 2.579601 87 V 0.775360 2.174407 88 V 0.795752 2.393726 89 V 0.798774 2.614824 90 V 0.810696 2.533182 91 V 0.828476 2.500805 92 V 0.842088 2.285703 93 V 0.854433 2.766060 94 V 0.864506 2.706420 95 V 0.880608 2.597122 96 V 0.884454 2.489095 97 V 0.885198 2.710960 98 V 0.887090 2.868362 99 V 0.898055 2.577259 100 V 0.913838 2.700584 101 V 0.937169 2.656016 102 V 0.940299 2.589385 103 V 0.951231 2.714961 104 V 1.007936 2.256277 105 V 1.014394 2.336098 106 V 1.022961 2.836237 107 V 1.027238 2.465143 108 V 1.092084 3.076104 109 V 1.099201 2.654245 110 V 1.114147 2.823437 111 V 1.149211 2.615996 112 V 1.151853 2.999966 113 V 1.189445 2.470870 114 V 1.204049 2.548118 115 V 1.251270 2.394747 116 V 1.264398 2.522636 117 V 1.367270 2.620174 118 V 1.370441 2.851780 119 V 1.398334 2.557569 120 V 1.427079 2.655346 121 V 1.432160 2.569733 122 V 1.438590 2.643685 123 V 1.475740 2.604531 124 V 1.492043 2.727385 125 V 1.526425 2.731796 126 V 1.585281 2.729114 127 V 1.639983 2.848154 128 V 1.661085 2.867818 129 V 1.720437 2.847521 130 V 1.723417 2.956249 131 V 1.758456 2.890049 132 V 1.770893 3.084046 133 V 1.794192 3.089686 134 V 1.860013 3.080351 135 V 1.877775 3.223075 136 V 1.885340 3.369063 137 V 1.908418 3.243894 138 V 1.935610 3.247699 139 V 1.958246 3.419515 140 V 1.976516 3.549591 141 V 1.978375 3.699035 142 V 1.981021 3.551955 143 V 2.000540 3.502521 144 V 2.019371 3.666306 145 V 2.041581 3.521368 146 V 2.088895 3.490921 147 V 2.120235 3.689743 148 V 2.140819 3.517844 149 V 2.160227 3.640704 150 V 2.230106 3.505944 151 V 2.254876 3.549622 152 V 2.262029 3.557643 153 V 2.279880 3.600170 154 V 2.291941 3.680051 155 V 2.309598 3.817644 156 V 2.318543 3.601890 157 V 2.371181 3.779164 158 V 2.401510 3.844978 159 V 2.434366 3.875127 160 V 2.448093 3.771410 161 V 2.451439 3.854166 162 V 2.484078 3.927511 163 V 2.522270 3.909307 164 V 2.545385 4.007286 165 V 2.598902 4.362551 166 V 2.627405 4.427867 167 V 2.645179 4.262196 168 V 2.675689 4.223214 169 V 2.692960 4.304456 170 V 2.694418 4.369072 171 V 2.736156 4.291620 172 V 2.765937 4.303073 173 V 2.803888 4.577624 174 V 2.866864 4.485896 175 V 2.879939 4.651900 176 V 2.944567 4.768118 177 V 3.105772 4.916571 178 V 3.131194 4.838745 179 V 4.006241 10.862526 180 V 4.105767 10.794570 181 V 4.127666 10.147708 182 V 4.252017 10.394699 183 V 4.268091 10.250125 184 V 4.362062 10.479351 185 V 4.370177 10.258836 186 V 4.448571 10.340540 187 V 4.489348 10.367745 188 V 4.649655 10.705343 189 V 4.874515 11.552584 Total kinetic energy from orbitals= 4.958567262075D+02 Exact polarizability: 121.188 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.010 -0.001 180.117 8.212 0.000 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8148 -6.6099 -0.0008 -0.0008 -0.0006 1.2621 Low frequencies --- 12.4737 98.5168 123.2227 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6109166 5.1133961 9.0151592 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8148 98.5120 123.2191 Red. masses -- 6.9480 4.2689 2.4719 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.0999 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 -0.02 0.03 0.03 0.08 0.15 -0.09 -0.01 0.13 2 6 0.28 -0.10 -0.20 -0.05 -0.06 -0.06 0.00 0.00 0.02 3 1 -0.23 0.15 0.19 -0.07 -0.18 -0.15 0.04 0.00 0.01 4 6 0.28 0.10 -0.20 0.05 -0.06 0.06 0.00 0.00 0.02 5 1 -0.23 -0.15 0.19 0.07 -0.18 0.15 0.04 0.00 0.01 6 8 0.03 0.02 0.03 -0.03 0.08 -0.15 -0.09 0.01 0.13 7 6 0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 -0.15 8 1 0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 -0.06 9 1 0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 -0.63 10 6 -0.01 -0.06 0.03 -0.08 0.09 -0.02 -0.02 0.00 -0.02 11 1 0.16 0.01 -0.14 -0.14 0.17 -0.03 -0.03 0.00 -0.01 12 6 -0.33 -0.08 0.14 -0.19 -0.06 -0.01 -0.01 0.00 -0.03 13 1 -0.16 -0.06 0.05 -0.31 -0.06 -0.07 -0.02 0.00 -0.03 14 6 -0.01 0.06 0.03 0.08 0.09 0.02 -0.02 0.00 -0.02 15 1 0.16 -0.01 -0.14 0.14 0.17 0.03 -0.03 0.00 -0.01 16 6 -0.33 0.08 0.14 0.19 -0.06 0.01 -0.01 0.00 -0.03 17 1 -0.16 0.06 0.05 0.31 -0.06 0.07 -0.02 0.00 -0.03 18 6 0.00 0.00 -0.02 -0.07 -0.15 -0.02 0.03 0.00 -0.04 19 1 0.03 -0.01 -0.14 -0.09 -0.24 -0.08 0.04 0.01 -0.08 20 1 0.11 0.02 0.10 -0.07 -0.10 0.02 0.06 -0.01 -0.02 21 6 0.00 0.00 -0.02 0.07 -0.15 0.02 0.03 0.00 -0.04 22 1 0.03 0.01 -0.14 0.09 -0.24 0.08 0.04 -0.01 -0.08 23 1 0.11 -0.02 0.10 0.07 -0.10 -0.02 0.06 0.01 -0.02 4 5 6 A A A Frequencies -- 135.1326 173.0461 200.0787 Red. masses -- 4.5136 4.0378 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4447 0.0462 Atom AN X Y Z X Y Z X Y Z 1 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 2 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 3 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 4 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 5 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 6 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 7 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 8 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 9 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 10 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 11 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 12 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 13 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 14 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 15 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 16 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 17 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 18 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 19 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 20 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 21 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 22 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 23 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 7 8 9 A A A Frequencies -- 244.2504 278.3649 369.6536 Red. masses -- 6.9582 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2556 0.6298 Atom AN X Y Z X Y Z X Y Z 1 8 0.31 -0.06 -0.10 0.17 0.01 -0.01 0.03 0.01 -0.03 2 6 -0.12 -0.25 0.00 0.05 0.01 0.12 -0.12 0.00 0.16 3 1 -0.22 -0.31 -0.01 0.08 -0.03 0.07 -0.18 -0.01 0.17 4 6 0.12 -0.25 0.00 0.05 -0.01 0.12 -0.12 0.00 0.16 5 1 0.22 -0.31 0.01 0.08 0.03 0.07 -0.18 0.01 0.17 6 8 -0.31 -0.06 0.10 0.17 -0.01 -0.01 0.03 -0.01 -0.03 7 6 0.00 0.05 0.00 0.13 0.00 0.05 0.00 0.00 0.01 8 1 0.00 -0.08 0.00 0.04 0.00 0.04 -0.05 0.00 0.00 9 1 0.00 0.35 0.00 0.14 0.00 0.13 0.01 0.00 0.07 10 6 0.02 0.12 -0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 11 1 0.02 0.14 -0.05 -0.46 0.00 0.23 0.15 -0.02 -0.18 12 6 0.06 0.10 -0.08 -0.05 0.01 -0.10 -0.12 -0.01 0.04 13 1 0.00 0.09 -0.06 -0.08 0.01 -0.12 -0.20 -0.03 0.08 14 6 -0.02 0.12 0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 15 1 -0.02 0.14 0.05 -0.46 0.00 0.23 0.15 0.02 -0.18 16 6 -0.06 0.10 0.08 -0.05 -0.01 -0.10 -0.12 0.01 0.04 17 1 0.00 0.09 0.06 -0.08 -0.01 -0.12 -0.20 0.03 0.08 18 6 0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 19 1 0.05 0.10 -0.06 0.01 0.00 -0.14 0.19 -0.01 -0.28 20 1 0.05 0.00 -0.07 0.02 0.01 -0.09 0.32 0.00 0.15 21 6 -0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 22 1 -0.05 0.10 0.06 0.01 0.00 -0.14 0.19 0.01 -0.28 23 1 -0.05 0.00 0.07 0.02 -0.01 -0.09 0.32 0.00 0.15 10 11 12 A A A Frequencies -- 507.8321 539.4774 592.9181 Red. masses -- 4.7172 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5676 0.8390 0.0387 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 0.05 0.03 -0.06 2 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 3 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 4 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 5 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 6 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 -0.05 0.03 0.06 7 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 9 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 10 6 -0.14 0.04 0.20 0.21 0.14 0.00 0.04 -0.06 -0.16 11 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 12 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.10 -0.04 -0.01 13 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 14 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 0.16 15 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 16 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.10 -0.03 0.01 17 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 18 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 19 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 20 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 21 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 22 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 23 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 13 14 15 A A A Frequencies -- 595.6400 707.3916 745.7572 Red. masses -- 5.4318 1.2350 5.6447 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.6005 1.8726 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 2 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 3 1 0.20 0.00 -0.14 -0.26 0.06 0.19 0.14 0.22 0.04 4 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 5 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 6 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 7 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 8 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 9 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 10 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 11 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 12 6 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 13 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 14 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 15 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 16 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 17 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 18 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 19 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 20 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 21 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 22 1 0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 23 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 16 17 18 A A A Frequencies -- 782.8917 811.9926 834.9166 Red. masses -- 1.2027 1.8121 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7265 0.0033 19.2706 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 0.01 0.01 2 6 -0.01 0.02 0.00 0.08 -0.07 0.02 0.08 -0.06 0.05 3 1 0.36 -0.21 -0.32 -0.18 0.05 0.21 -0.36 0.21 0.42 4 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 -0.08 -0.06 -0.05 5 1 0.37 0.21 -0.32 0.18 0.05 -0.21 0.36 0.21 -0.42 6 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 0.01 -0.01 7 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 8 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 9 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 10 6 -0.03 0.00 0.03 0.10 0.04 -0.02 -0.06 -0.01 0.00 11 1 0.22 0.09 -0.21 -0.15 0.00 0.17 0.14 0.04 -0.18 12 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 -0.02 0.02 0.01 13 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 0.17 0.05 -0.10 14 6 -0.03 0.00 0.03 -0.10 0.04 0.02 0.06 -0.01 0.00 15 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 -0.14 0.04 0.18 16 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 0.02 0.02 -0.01 17 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 -0.17 0.05 0.10 18 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 -0.02 -0.01 0.06 19 1 0.07 0.09 -0.16 0.00 0.04 0.10 0.03 0.01 -0.05 20 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 0.07 0.02 0.15 21 6 -0.03 0.03 0.02 -0.03 0.02 0.03 0.02 -0.01 -0.06 22 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 0.01 0.05 23 1 0.15 0.12 0.15 0.06 0.03 0.11 -0.07 0.02 -0.15 19 20 21 A A A Frequencies -- 840.1774 855.6440 875.8242 Red. masses -- 2.2463 1.4311 3.2619 Frc consts -- 0.9342 0.6173 1.4742 IR Inten -- 0.0201 0.2016 20.3585 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 2 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 3 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 4 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 5 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 6 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 7 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 9 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 10 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 11 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 12 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 13 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 14 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 15 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 16 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 17 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 18 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 19 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 20 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 21 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 22 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 23 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8029 948.6903 961.8722 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6106 48.4142 1.5864 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.04 -0.01 0.03 0.16 0.03 -0.01 0.02 -0.01 2 6 -0.03 0.00 -0.01 -0.04 -0.01 -0.03 0.00 -0.03 0.03 3 1 0.01 -0.10 -0.11 -0.39 -0.20 -0.06 0.12 -0.20 -0.15 4 6 0.03 0.00 0.01 0.04 -0.01 0.03 0.00 0.03 0.03 5 1 -0.01 -0.10 0.11 0.39 -0.20 0.06 0.12 0.20 -0.15 6 8 0.01 0.04 0.01 -0.03 0.16 -0.03 -0.01 -0.02 -0.01 7 6 0.00 -0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 -0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 -0.01 9 1 0.00 -0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 10 6 -0.04 0.04 -0.04 -0.02 -0.01 0.04 0.03 -0.03 -0.04 11 1 -0.22 0.24 -0.07 0.22 -0.03 -0.11 -0.24 -0.10 0.20 12 6 0.02 -0.12 -0.09 0.00 0.03 0.02 -0.05 -0.01 0.06 13 1 0.05 -0.11 -0.25 -0.06 0.02 0.08 0.50 0.07 -0.15 14 6 0.04 0.04 0.04 0.02 -0.01 -0.04 0.03 0.03 -0.04 15 1 0.22 0.24 0.07 -0.22 -0.03 0.11 -0.24 0.10 0.20 16 6 -0.02 -0.12 0.09 0.00 0.03 -0.02 -0.05 0.01 0.06 17 1 -0.05 -0.11 0.25 0.06 0.02 -0.08 0.50 -0.07 -0.15 18 6 0.05 0.04 0.14 -0.01 -0.01 -0.04 0.00 0.04 -0.02 19 1 0.09 0.24 0.28 -0.02 -0.06 -0.06 -0.03 -0.01 0.01 20 1 0.05 0.20 0.21 0.00 -0.05 -0.05 -0.02 0.15 0.02 21 6 -0.05 0.04 -0.14 0.01 -0.01 0.04 0.00 -0.04 -0.02 22 1 -0.09 0.24 -0.28 0.02 -0.06 0.06 -0.03 0.01 0.01 23 1 -0.05 0.20 -0.21 0.00 -0.05 0.05 -0.02 -0.15 0.02 25 26 27 A A A Frequencies -- 962.4948 1007.0738 1012.0952 Red. masses -- 1.7863 5.4126 1.7601 Frc consts -- 0.9750 3.2343 1.0623 IR Inten -- 12.9749 19.6639 7.3891 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.02 0.00 -0.05 0.16 -0.02 -0.01 -0.01 0.00 2 6 -0.01 -0.01 0.01 0.21 -0.06 0.18 -0.02 0.02 0.01 3 1 -0.07 -0.04 0.01 0.15 -0.24 0.08 0.08 -0.01 -0.05 4 6 0.01 -0.01 -0.01 0.21 0.06 0.18 0.02 0.02 -0.01 5 1 0.07 -0.04 -0.01 0.15 0.24 0.08 -0.08 -0.01 0.05 6 8 0.00 0.02 0.00 -0.05 -0.17 -0.02 0.01 -0.01 0.00 7 6 0.00 -0.03 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 8 1 0.00 -0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 9 1 0.00 -0.06 0.00 -0.27 0.00 -0.26 0.00 0.02 0.00 10 6 0.03 -0.04 -0.12 0.00 0.01 0.03 -0.08 -0.06 -0.05 11 1 -0.51 -0.13 0.33 0.09 0.01 -0.04 0.15 0.02 -0.27 12 6 -0.01 0.10 0.02 0.02 0.03 -0.04 0.05 0.09 -0.04 13 1 0.13 0.11 0.01 -0.23 0.00 0.02 -0.49 0.00 0.33 14 6 -0.03 -0.04 0.12 0.00 -0.01 0.03 0.08 -0.06 0.05 15 1 0.51 -0.13 -0.33 0.09 -0.01 -0.04 -0.15 0.02 0.27 16 6 0.01 0.10 -0.02 0.02 -0.03 -0.04 -0.05 0.09 0.04 17 1 -0.13 0.11 -0.01 -0.23 0.00 0.02 0.49 0.00 -0.33 18 6 -0.02 -0.04 0.06 -0.01 -0.02 0.01 0.02 -0.03 0.08 19 1 0.02 -0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 0.05 20 1 0.06 -0.08 0.12 0.04 -0.12 0.00 0.01 -0.05 0.06 21 6 0.02 -0.04 -0.06 -0.01 0.02 0.01 -0.02 -0.03 -0.08 22 1 -0.02 -0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 -0.05 23 1 -0.06 -0.08 -0.12 0.04 0.12 0.00 -0.01 -0.05 -0.06 28 29 30 A A A Frequencies -- 1022.2369 1053.6314 1071.1455 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1892 5.9470 96.9553 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.01 0.02 0.01 0.01 0.08 0.00 0.06 2 6 0.01 0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 3 1 -0.01 0.13 0.09 0.06 0.00 0.03 0.29 0.50 0.16 4 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 5 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 0.29 -0.50 0.16 6 8 0.01 0.00 0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 7 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 8 1 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 9 1 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 10 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 11 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 12 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 13 1 0.15 -0.17 0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 14 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 15 1 0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 16 6 0.05 0.13 -0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 17 1 0.15 0.17 0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 18 6 0.03 0.15 0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 19 1 0.05 0.32 0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 20 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 21 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 22 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 23 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 -0.12 0.05 31 32 33 A A A Frequencies -- 1095.3083 1111.4547 1158.1912 Red. masses -- 3.1551 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6401 0.6255 6.9893 Atom AN X Y Z X Y Z X Y Z 1 8 0.10 0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 2 6 0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 0.01 3 1 0.58 -0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 4 6 -0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 0.01 5 1 -0.58 -0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 6 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 7 6 0.00 -0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 8 1 0.00 0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 9 1 0.00 0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 10 6 0.02 0.01 0.01 0.04 0.10 0.03 0.00 0.00 0.00 11 1 -0.01 0.01 0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 12 6 0.02 -0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 13 1 -0.04 -0.03 0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 14 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 15 1 0.01 0.01 -0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 16 6 -0.02 -0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 17 1 0.04 -0.03 -0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 18 6 -0.04 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 19 1 0.01 0.05 -0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 20 1 0.05 -0.01 0.08 0.03 0.24 0.11 0.01 0.03 0.02 21 6 0.04 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 22 1 -0.01 0.05 0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 23 1 -0.05 -0.01 -0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 34 35 36 A A A Frequencies -- 1184.5456 1184.7847 1206.1986 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0061 0.0020 208.2637 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 0.08 2 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 3 1 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.31 -0.31 -0.18 4 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 5 1 0.00 0.03 -0.05 0.00 0.00 0.01 -0.31 0.31 -0.18 6 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 0.08 7 6 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 8 1 0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 9 1 -0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 10 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 11 1 0.17 -0.38 0.15 -0.16 0.36 -0.15 -0.10 0.23 -0.09 12 6 -0.02 0.00 -0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 13 1 -0.18 0.02 -0.37 0.30 -0.05 0.46 0.10 0.00 0.18 14 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 -0.01 0.00 15 1 0.17 0.38 0.15 0.16 0.36 0.15 -0.10 -0.23 -0.09 16 6 -0.02 0.00 -0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 17 1 -0.18 -0.02 -0.37 -0.29 -0.05 -0.46 0.10 0.00 0.18 18 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 19 1 0.06 0.28 0.19 -0.01 -0.06 -0.04 0.02 0.01 0.02 20 1 -0.02 -0.03 -0.05 -0.01 -0.10 -0.05 -0.07 -0.27 -0.20 21 6 0.01 -0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 22 1 0.06 -0.28 0.19 0.01 -0.06 0.04 0.02 -0.01 0.02 23 1 -0.02 0.03 -0.05 0.01 -0.10 0.05 -0.07 0.27 -0.20 37 38 39 A A A Frequencies -- 1208.1122 1236.3022 1298.8960 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.3018 3.1958 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.01 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 3 1 0.02 0.03 0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 4 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 5 1 -0.02 0.03 -0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 6 8 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.00 0.00 0.00 7 6 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 9 1 0.00 -0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 11 1 0.00 0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 12 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 13 1 0.01 0.00 0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 15 1 0.00 0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 16 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 17 1 -0.01 0.00 -0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 18 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 19 1 0.00 0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 20 1 0.00 -0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 21 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 22 1 0.00 0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 23 1 0.00 -0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 40 41 42 A A A Frequencies -- 1307.2805 1318.7113 1371.3562 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8591 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 3 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 4 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 5 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 6 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 9 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 10 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 11 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 12 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 13 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 14 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 15 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 16 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 17 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 18 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 19 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 20 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 21 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 22 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 23 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 43 44 45 A A A Frequencies -- 1403.4398 1453.8234 1464.5527 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7745 81.0549 4.2216 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.02 0.03 0.00 0.04 -0.02 0.03 2 6 0.00 0.00 0.00 0.07 0.21 0.01 0.04 0.03 0.03 3 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 -0.10 -0.14 -0.05 4 6 0.00 0.00 0.00 0.07 -0.21 0.01 -0.04 0.03 -0.03 5 1 -0.01 0.00 0.01 -0.39 0.15 -0.17 0.10 -0.14 0.05 6 8 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.04 -0.02 -0.03 7 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 0.12 0.00 8 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 -0.70 0.00 9 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 -0.64 0.00 10 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 11 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 0.01 -0.01 12 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 13 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 -0.01 0.00 0.00 14 6 0.01 0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 15 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 0.01 0.01 16 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 17 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 0.01 0.00 0.00 18 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 -0.01 0.00 19 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 0.02 0.05 0.00 20 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 -0.02 0.02 -0.01 21 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 -0.01 0.00 22 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 -0.02 0.05 0.00 23 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 0.02 0.02 0.01 46 47 48 A A A Frequencies -- 1482.8124 1521.1433 1540.2813 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0289 1.3326 6.2114 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 2 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 3 1 0.11 0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 -0.05 4 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 5 1 0.11 -0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 -0.05 6 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 8 1 0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 0.02 9 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 0.08 10 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 0.02 -0.06 0.02 11 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 -0.03 0.05 -0.02 12 6 0.09 0.00 0.12 0.01 -0.01 0.01 -0.02 0.02 -0.02 13 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 0.02 0.03 14 6 -0.02 0.11 -0.03 0.02 0.01 0.02 0.02 0.06 0.02 15 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 -0.03 -0.05 -0.02 16 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 17 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 -0.02 0.03 18 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 0.01 -0.04 0.05 19 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 0.23 0.26 -0.34 20 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 -0.35 0.26 -0.18 21 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 0.01 0.04 0.05 22 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 0.23 -0.26 -0.34 23 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 -0.35 -0.26 -0.18 49 50 51 A A A Frequencies -- 1559.5859 1583.0543 1601.7124 Red. masses -- 2.9912 1.0961 3.6475 Frc consts -- 4.2867 1.6183 5.5133 IR Inten -- 8.0784 7.1285 1.9660 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 3 1 0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 4 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 6 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 8 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 9 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 10 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 11 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 12 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 13 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 14 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 15 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 16 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 17 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 18 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 19 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 20 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 21 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 22 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 23 1 -0.28 -0.08 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 52 53 54 A A A Frequencies -- 3017.4211 3020.9141 3036.3439 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8096 IR Inten -- 20.5766 106.7318 72.4717 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.19 0.00 0.82 -0.01 0.00 0.05 9 1 0.00 0.00 0.00 0.52 0.00 -0.11 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 6 -0.03 -0.02 0.04 0.00 0.00 0.00 0.02 0.02 -0.04 19 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 0.19 -0.07 0.04 20 1 0.46 0.22 -0.47 0.02 0.01 -0.01 -0.45 -0.21 0.45 21 6 0.03 -0.02 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 22 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 0.19 0.07 0.04 23 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 -0.45 0.21 0.45 55 56 57 A A A Frequencies -- 3061.1811 3069.1171 3087.3872 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4640 7.6573 35.9250 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.08 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 0.01 8 1 0.09 0.00 -0.50 0.00 0.00 0.00 0.02 0.00 -0.09 9 1 0.84 0.00 -0.15 0.00 0.00 0.00 0.05 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 18 6 0.00 0.00 0.00 -0.06 0.02 -0.01 0.06 -0.02 0.00 19 1 0.06 -0.02 0.02 0.62 -0.25 0.18 -0.60 0.24 -0.18 20 1 0.00 0.00 0.00 0.07 0.04 -0.08 -0.12 -0.07 0.14 21 6 0.00 0.00 0.00 0.06 0.02 0.01 0.06 0.02 0.00 22 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 -0.60 -0.24 -0.18 23 1 0.00 0.00 0.00 -0.07 0.04 0.08 -0.12 0.07 0.14 58 59 60 A A A Frequencies -- 3153.4877 3159.2484 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9220 5.7963 49.5596 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 11 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 12 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 13 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 14 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 15 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 16 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 17 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 20 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 23 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3185.8073 3290.9005 3307.6395 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7705 0.0858 1.5884 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 3 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.43 0.53 4 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 5 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.01 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 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.854831782.045301902.38298 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 -0.00001 Z -0.01599 0.00001 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94867 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.3 (Joules/Mol) 121.69893 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.28 194.43 248.97 287.87 (Kelvin) 351.42 400.50 531.85 730.66 776.19 853.08 856.99 1017.78 1072.98 1126.41 1168.27 1201.26 1208.83 1231.08 1260.11 1330.58 1364.95 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.20 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.58 2216.12 2243.89 2277.66 2304.50 4341.39 4346.42 4368.62 4404.35 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.561 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429901D-73 -73.366632 -168.932912 Total V=0 0.690554D+16 15.839197 36.471100 Vib (Bot) 0.910231D-87 -87.040848 -200.418960 Vib (Bot) 1 0.208387D+01 0.318871 0.734227 Vib (Bot) 2 0.165724D+01 0.219385 0.505152 Vib (Bot) 3 0.150666D+01 0.178014 0.409892 Vib (Bot) 4 0.116341D+01 0.065734 0.151358 Vib (Bot) 5 0.996554D+00 -0.001499 -0.003452 Vib (Bot) 6 0.801220D+00 -0.096248 -0.221620 Vib (Bot) 7 0.691277D+00 -0.160348 -0.369214 Vib (Bot) 8 0.492629D+00 -0.307480 -0.707999 Vib (Bot) 9 0.321380D+00 -0.492981 -1.135130 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224763 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371716 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379075 Vib (V=0) 0.146211D+03 2.164981 4.985052 Vib (V=0) 1 0.264302D+01 0.422100 0.971921 Vib (V=0) 2 0.223102D+01 0.348504 0.802459 Vib (V=0) 3 0.208745D+01 0.319617 0.735945 Vib (V=0) 4 0.176631D+01 0.247066 0.568890 Vib (V=0) 5 0.161495D+01 0.208160 0.479306 Vib (V=0) 6 0.144443D+01 0.159697 0.367717 Vib (V=0) 7 0.135315D+01 0.131346 0.302435 Vib (V=0) 8 0.120191D+01 0.079873 0.183915 Vib (V=0) 9 0.109438D+01 0.039167 0.090186 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640674D+06 5.806637 13.370276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000001617 -0.000004122 0.000001527 2 6 -0.000003421 0.000001262 -0.000001298 3 1 -0.000001262 0.000000743 0.000000547 4 6 -0.000001181 -0.000000190 -0.000002399 5 1 -0.000001044 0.000000093 0.000000586 6 8 0.000000893 0.000003496 -0.000001562 7 6 0.000003630 -0.000001125 0.000000819 8 1 -0.000001893 -0.000000182 -0.000001094 9 1 -0.000000360 -0.000000012 -0.000000230 10 6 0.000001412 -0.000001428 0.000003688 11 1 0.000000757 0.000000160 -0.000000491 12 6 -0.000002069 0.000001858 -0.000000939 13 1 0.000000612 0.000000218 -0.000001478 14 6 -0.000000505 0.000000884 0.000000763 15 1 0.000000874 -0.000000203 -0.000000543 16 6 -0.000000167 -0.000001557 0.000001023 17 1 0.000000127 -0.000000048 -0.000001867 18 6 0.000000506 0.000000101 0.000000300 19 1 0.000001130 -0.000000944 0.000000252 20 1 -0.000000661 -0.000000436 0.000000333 21 6 -0.000000114 -0.000000052 0.000001593 22 1 0.000000618 0.000001103 -0.000000441 23 1 0.000000500 0.000000381 0.000000910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004122 RMS 0.000001382 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003412 RMS 0.000000680 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R6 R8 D7 D11 D16 1 0.56539 0.56536 0.16959 -0.16959 -0.14496 D2 D9 D14 R4 D71 1 0.14495 0.11838 -0.11838 -0.11435 0.11054 Angle between quadratic step and forces= 77.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007397 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R2 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R3 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R4 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R5 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R6 4.37585 0.00000 0.00000 0.00005 0.00005 4.37590 R7 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R8 4.37595 0.00000 0.00000 -0.00005 -0.00005 4.37590 R9 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R10 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R11 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R12 4.44165 0.00000 0.00000 -0.00049 -0.00049 4.44115 R13 4.44174 0.00000 0.00000 -0.00059 -0.00059 4.44116 R14 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R15 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R16 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R17 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R18 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R21 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R22 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R24 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R25 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R26 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R27 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A1 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86544 A2 2.21852 0.00000 0.00000 0.00002 0.00002 2.21853 A3 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A4 1.54418 0.00000 0.00000 -0.00004 -0.00004 1.54414 A5 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A6 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A7 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A10 1.86553 0.00000 0.00000 0.00004 0.00004 1.86557 A11 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A12 1.86429 0.00000 0.00000 0.00001 0.00001 1.86429 A13 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54414 A14 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A15 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A16 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A17 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A18 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A19 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A20 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A21 1.82373 0.00000 0.00000 0.00025 0.00025 1.82398 A22 1.82375 0.00000 0.00000 0.00023 0.00023 1.82398 A23 1.05538 0.00000 0.00000 0.00016 0.00016 1.05553 A24 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A25 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A26 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A27 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72734 A28 1.73928 0.00000 0.00000 -0.00004 -0.00004 1.73924 A29 1.63573 0.00000 0.00000 0.00005 0.00005 1.63578 A30 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A31 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09878 A32 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A33 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A34 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A35 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A36 1.72737 0.00000 0.00000 -0.00003 -0.00003 1.72734 A37 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73924 A38 1.63577 0.00000 0.00000 0.00001 0.00001 1.63578 A39 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A40 2.09876 0.00000 0.00000 0.00001 0.00001 2.09878 A41 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A42 1.91099 0.00000 0.00000 0.00000 0.00000 1.91100 A43 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87947 A44 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A45 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A46 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A47 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A48 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 A49 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A50 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91100 A51 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A52 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A53 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A54 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A55 2.15576 0.00000 0.00000 -0.00008 -0.00008 2.15568 D1 0.09874 0.00000 0.00000 0.00019 0.00019 0.09893 D2 2.69563 0.00000 0.00000 0.00017 0.00017 2.69580 D3 -1.91016 0.00000 0.00000 0.00016 0.00016 -1.91000 D4 -0.15808 0.00000 0.00000 -0.00031 -0.00031 -0.15839 D5 1.92752 0.00000 0.00000 -0.00032 -0.00032 1.92720 D6 -2.24061 0.00000 0.00000 -0.00030 -0.00030 -2.24092 D7 2.50764 0.00000 0.00000 0.00001 0.00001 2.50764 D8 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D9 -1.76584 0.00000 0.00000 0.00006 0.00006 -1.76578 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -2.50768 0.00000 0.00000 0.00004 0.00004 -2.50764 D12 2.00970 0.00000 0.00000 0.00006 0.00006 2.00976 D13 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D14 1.76581 0.00000 0.00000 -0.00002 -0.00002 1.76578 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.69559 0.00000 0.00000 -0.00021 -0.00021 -2.69580 D17 -0.09873 0.00000 0.00000 -0.00020 -0.00020 -0.09893 D18 1.91019 0.00000 0.00000 -0.00018 -0.00018 1.91000 D19 1.25623 0.00000 0.00000 -0.00001 -0.00001 1.25622 D20 -0.87104 0.00000 0.00000 0.00002 0.00002 -0.87103 D21 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D22 -0.98651 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D23 -3.11377 0.00000 0.00000 0.00002 0.00002 -3.11376 D24 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D25 -3.02077 0.00000 0.00000 -0.00003 -0.00003 -3.02080 D26 1.13515 0.00000 0.00000 0.00000 0.00000 1.13514 D27 -0.90152 0.00000 0.00000 -0.00002 -0.00002 -0.90154 D28 3.02077 0.00000 0.00000 0.00004 0.00004 3.02080 D29 -1.13516 0.00000 0.00000 0.00002 0.00002 -1.13514 D30 0.90151 0.00000 0.00000 0.00004 0.00004 0.90154 D31 0.98650 0.00000 0.00000 0.00002 0.00002 0.98652 D32 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D33 -1.13276 0.00000 0.00000 0.00001 0.00001 -1.13274 D34 -1.25624 0.00000 0.00000 0.00002 0.00002 -1.25621 D35 0.87102 0.00000 0.00000 0.00001 0.00001 0.87103 D36 2.90769 0.00000 0.00000 0.00002 0.00002 2.90771 D37 0.15808 0.00000 0.00000 0.00031 0.00031 0.15839 D38 -1.92753 0.00000 0.00000 0.00033 0.00033 -1.92720 D39 2.24060 0.00000 0.00000 0.00031 0.00031 2.24092 D40 -0.48245 0.00000 0.00000 0.00013 0.00013 -0.48232 D41 -1.57636 0.00000 0.00000 -0.00010 -0.00010 -1.57646 D42 1.57634 0.00000 0.00000 0.00012 0.00012 1.57646 D43 0.48244 0.00000 0.00000 -0.00012 -0.00012 0.48232 D44 -2.59464 0.00000 0.00000 0.00012 0.00012 -2.59452 D45 2.59464 0.00000 0.00000 -0.00012 -0.00012 2.59452 D46 -1.26766 0.00000 0.00000 -0.00011 -0.00011 -1.26777 D47 0.45438 0.00000 0.00000 0.00005 0.00005 0.45443 D48 1.26759 0.00000 0.00000 0.00019 0.00019 1.26777 D49 -0.45442 0.00000 0.00000 -0.00001 -0.00001 -0.45443 D50 1.76001 0.00000 0.00000 -0.00008 -0.00008 1.75993 D51 -0.09751 0.00000 0.00000 -0.00002 -0.00002 -0.09754 D52 -2.78347 0.00000 0.00000 -0.00003 -0.00003 -2.78350 D53 -1.13881 0.00000 0.00000 -0.00003 -0.00003 -1.13883 D54 -2.99633 0.00000 0.00000 0.00003 0.00003 -2.99630 D55 0.60090 0.00000 0.00000 0.00003 0.00003 0.60093 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.90007 0.00000 0.00000 0.00005 0.00005 -2.90002 D58 2.90008 0.00000 0.00000 -0.00005 -0.00005 2.90002 D59 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D60 -0.95859 0.00000 0.00000 -0.00005 -0.00005 -0.95864 D61 -2.95577 0.00000 0.00000 -0.00005 -0.00005 -2.95582 D62 1.22222 0.00000 0.00000 -0.00003 -0.00003 1.22219 D63 -2.74997 0.00000 0.00000 -0.00007 -0.00007 -2.75003 D64 1.53604 0.00000 0.00000 -0.00006 -0.00006 1.53597 D65 -0.56916 0.00000 0.00000 -0.00005 -0.00005 -0.56921 D66 0.83125 0.00000 0.00000 -0.00007 -0.00007 0.83118 D67 -1.16593 0.00000 0.00000 -0.00007 -0.00007 -1.16600 D68 3.01206 0.00000 0.00000 -0.00005 -0.00005 3.01200 D69 1.13882 0.00000 0.00000 0.00001 0.00001 1.13883 D70 2.99634 0.00000 0.00000 -0.00005 -0.00005 2.99630 D71 -0.60094 0.00000 0.00000 0.00001 0.00001 -0.60093 D72 -1.75998 0.00000 0.00000 0.00005 0.00005 -1.75993 D73 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D74 2.78344 0.00000 0.00000 0.00006 0.00006 2.78350 D75 -1.22218 0.00000 0.00000 -0.00001 -0.00001 -1.22219 D76 0.95864 0.00000 0.00000 0.00000 0.00000 0.95864 D77 2.95583 0.00000 0.00000 -0.00001 -0.00001 2.95582 D78 0.56925 0.00000 0.00000 -0.00004 -0.00004 0.56921 D79 2.75007 0.00000 0.00000 -0.00003 -0.00003 2.75003 D80 -1.53594 0.00000 0.00000 -0.00004 -0.00004 -1.53598 D81 -3.01201 0.00000 0.00000 0.00001 0.00001 -3.01200 D82 -0.83119 0.00000 0.00000 0.00002 0.00002 -0.83118 D83 1.16599 0.00000 0.00000 0.00001 0.00001 1.16600 D84 1.77129 0.00000 0.00000 -0.00005 -0.00005 1.77124 D85 -2.49218 0.00000 0.00000 -0.00006 -0.00006 -2.49223 D86 -0.42026 0.00000 0.00000 -0.00006 -0.00006 -0.42032 D87 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D88 -2.16005 0.00000 0.00000 0.00006 0.00006 -2.15999 D89 2.08912 0.00000 0.00000 0.00006 0.00006 2.08918 D90 2.15992 0.00000 0.00000 0.00007 0.00007 2.15999 D91 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D92 -2.03409 0.00000 0.00000 0.00008 0.00008 -2.03401 D93 -2.08925 0.00000 0.00000 0.00007 0.00007 -2.08918 D94 2.03393 0.00000 0.00000 0.00008 0.00008 2.03401 D95 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D96 -1.77121 0.00000 0.00000 -0.00003 -0.00003 -1.77124 D97 0.42035 0.00000 0.00000 -0.00004 -0.00004 0.42032 D98 2.49227 0.00000 0.00000 -0.00004 -0.00004 2.49223 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.352018D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4244 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0773 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3892 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3929 -DE/DX = 0.0 ! ! R6 R(2,16) 2.3156 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R8 R(4,12) 2.3157 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4244 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0987 -DE/DX = 0.0 ! ! R11 R(7,9) 1.098 -DE/DX = 0.0 ! ! R12 R(8,19) 2.3504 -DE/DX = 0.0 ! ! R13 R(8,22) 2.3505 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0883 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,14) 1.4078 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R18 R(12,18) 1.5151 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3866 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0891 -DE/DX = 0.0 ! ! R22 R(16,21) 1.5151 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0955 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0989 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(4,1,7) 106.8833 -DE/DX = 0.0 ! ! A2 A(3,2,4) 127.1117 -DE/DX = 0.0 ! ! A3 A(3,2,6) 114.2782 -DE/DX = 0.0 ! ! A4 A(3,2,16) 88.4748 -DE/DX = 0.0 ! ! A5 A(4,2,6) 108.9928 -DE/DX = 0.0 ! ! A6 A(4,2,16) 106.8167 -DE/DX = 0.0 ! ! A7 A(6,2,16) 106.8862 -DE/DX = 0.0 ! ! A8 A(1,4,2) 108.9926 -DE/DX = 0.0 ! ! A9 A(1,4,5) 114.2783 -DE/DX = 0.0 ! ! A10 A(1,4,12) 106.8871 -DE/DX = 0.0 ! ! A11 A(2,4,5) 127.1125 -DE/DX = 0.0 ! ! A12 A(2,4,12) 106.8159 -DE/DX = 0.0 ! ! A13 A(5,4,12) 88.4736 -DE/DX = 0.0 ! ! A14 A(2,6,7) 106.8832 -DE/DX = 0.0 ! ! A15 A(1,7,6) 107.391 -DE/DX = 0.0 ! ! A16 A(1,7,8) 109.8871 -DE/DX = 0.0 ! ! A17 A(1,7,9) 109.7871 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.8871 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.7874 -DE/DX = 0.0 ! ! A20 A(8,7,9) 110.0597 -DE/DX = 0.0 ! ! A21 A(7,8,19) 104.4922 -DE/DX = 0.0 ! ! A22 A(7,8,22) 104.4934 -DE/DX = 0.0 ! ! A23 A(19,8,22) 60.4686 -DE/DX = 0.0 ! ! A24 A(11,10,12) 120.2858 -DE/DX = 0.0 ! ! A25 A(11,10,14) 119.7792 -DE/DX = 0.0 ! ! A26 A(12,10,14) 118.4541 -DE/DX = 0.0 ! ! A27 A(4,12,10) 98.9697 -DE/DX = 0.0 ! ! A28 A(4,12,13) 99.6534 -DE/DX = 0.0 ! ! A29 A(4,12,18) 93.7206 -DE/DX = 0.0 ! ! A30 A(10,12,13) 119.2219 -DE/DX = 0.0 ! ! A31 A(10,12,18) 120.2514 -DE/DX = 0.0 ! ! A32 A(13,12,18) 115.5329 -DE/DX = 0.0 ! ! A33 A(10,14,15) 119.7791 -DE/DX = 0.0 ! ! A34 A(10,14,16) 118.4539 -DE/DX = 0.0 ! ! A35 A(15,14,16) 120.286 -DE/DX = 0.0 ! ! A36 A(2,16,14) 98.9709 -DE/DX = 0.0 ! ! A37 A(2,16,17) 99.6525 -DE/DX = 0.0 ! ! A38 A(2,16,21) 93.7228 -DE/DX = 0.0 ! ! A39 A(14,16,17) 119.2223 -DE/DX = 0.0 ! ! A40 A(14,16,21) 120.2503 -DE/DX = 0.0 ! ! A41 A(17,16,21) 115.5325 -DE/DX = 0.0 ! ! A42 A(12,18,19) 109.4917 -DE/DX = 0.0 ! ! A43 A(12,18,20) 107.6862 -DE/DX = 0.0 ! ! A44 A(12,18,21) 112.7304 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6689 -DE/DX = 0.0 ! ! A46 A(19,18,21) 111.6648 -DE/DX = 0.0 ! ! A47 A(20,18,21) 109.2794 -DE/DX = 0.0 ! ! A48 A(8,19,18) 123.5186 -DE/DX = 0.0 ! ! A49 A(16,21,18) 112.7308 -DE/DX = 0.0 ! ! A50 A(16,21,22) 109.4925 -DE/DX = 0.0 ! ! A51 A(16,21,23) 107.6849 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.6645 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2793 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6694 -DE/DX = 0.0 ! ! A55 A(8,22,21) 123.5157 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 5.6574 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 154.4482 -DE/DX = 0.0 ! ! D3 D(7,1,4,12) -109.4443 -DE/DX = 0.0 ! ! D4 D(4,1,7,6) -9.0575 -DE/DX = 0.0 ! ! D5 D(4,1,7,8) 110.4388 -DE/DX = 0.0 ! ! D6 D(4,1,7,9) -128.3777 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) 143.6771 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) -0.0019 -DE/DX = 0.0 ! ! D9 D(3,2,4,12) -101.1751 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) -0.0005 -DE/DX = 0.0 ! ! D11 D(6,2,4,5) -143.6795 -DE/DX = 0.0 ! ! D12 D(6,2,4,12) 115.1472 -DE/DX = 0.0 ! ! D13 D(16,2,4,1) -115.1477 -DE/DX = 0.0 ! ! D14 D(16,2,4,5) 101.1733 -DE/DX = 0.0 ! ! D15 D(16,2,4,12) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) -154.4459 -DE/DX = 0.0 ! ! D17 D(4,2,6,7) -5.6566 -DE/DX = 0.0 ! ! D18 D(16,2,6,7) 109.4457 -DE/DX = 0.0 ! ! D19 D(3,2,16,14) 71.9764 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) -49.907 -DE/DX = 0.0 ! ! D21 D(3,2,16,21) -166.5996 -DE/DX = 0.0 ! ! D22 D(4,2,16,14) -56.5227 -DE/DX = 0.0 ! ! D23 D(4,2,16,17) -178.4061 -DE/DX = 0.0 ! ! D24 D(4,2,16,21) 64.9013 -DE/DX = 0.0 ! ! D25 D(6,2,16,14) -173.0776 -DE/DX = 0.0 ! ! D26 D(6,2,16,17) 65.039 -DE/DX = 0.0 ! ! D27 D(6,2,16,21) -51.6536 -DE/DX = 0.0 ! ! D28 D(1,4,12,10) 173.0771 -DE/DX = 0.0 ! ! D29 D(1,4,12,13) -65.04 -DE/DX = 0.0 ! ! D30 D(1,4,12,18) 51.6526 -DE/DX = 0.0 ! ! D31 D(2,4,12,10) 56.5223 -DE/DX = 0.0 ! ! D32 D(2,4,12,13) 178.4052 -DE/DX = 0.0 ! ! D33 D(2,4,12,18) -64.9021 -DE/DX = 0.0 ! ! D34 D(5,4,12,10) -71.977 -DE/DX = 0.0 ! ! D35 D(5,4,12,13) 49.9058 -DE/DX = 0.0 ! ! D36 D(5,4,12,18) 166.5985 -DE/DX = 0.0 ! ! D37 D(2,6,7,1) 9.0572 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) -110.4391 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) 128.3772 -DE/DX = 0.0 ! ! D40 D(1,7,8,19) -27.6424 -DE/DX = 0.0 ! ! D41 D(1,7,8,22) -90.3185 -DE/DX = 0.0 ! ! D42 D(6,7,8,19) 90.3178 -DE/DX = 0.0 ! ! D43 D(6,7,8,22) 27.6416 -DE/DX = 0.0 ! ! D44 D(9,7,8,19) -148.6621 -DE/DX = 0.0 ! ! D45 D(9,7,8,22) 148.6617 -DE/DX = 0.0 ! ! D46 D(7,8,19,18) -72.6316 -DE/DX = 0.0 ! ! D47 D(22,8,19,18) 26.0339 -DE/DX = 0.0 ! ! D48 D(7,8,22,21) 72.6274 -DE/DX = 0.0 ! ! D49 D(19,8,22,21) -26.0361 -DE/DX = 0.0 ! ! D50 D(11,10,12,4) 100.8412 -DE/DX = 0.0 ! ! D51 D(11,10,12,13) -5.5871 -DE/DX = 0.0 ! ! D52 D(11,10,12,18) -159.481 -DE/DX = 0.0 ! ! D53 D(14,10,12,4) -65.2487 -DE/DX = 0.0 ! ! D54 D(14,10,12,13) -171.677 -DE/DX = 0.0 ! ! D55 D(14,10,12,18) 34.429 -DE/DX = 0.0 ! ! D56 D(11,10,14,15) -0.0001 -DE/DX = 0.0 ! ! D57 D(11,10,14,16) -166.1619 -DE/DX = 0.0 ! ! D58 D(12,10,14,15) 166.1621 -DE/DX = 0.0 ! ! D59 D(12,10,14,16) 0.0004 -DE/DX = 0.0 ! ! D60 D(4,12,18,19) -54.9232 -DE/DX = 0.0 ! ! D61 D(4,12,18,20) -169.353 -DE/DX = 0.0 ! ! D62 D(4,12,18,21) 70.0281 -DE/DX = 0.0 ! ! D63 D(10,12,18,19) -157.5616 -DE/DX = 0.0 ! ! D64 D(10,12,18,20) 88.0086 -DE/DX = 0.0 ! ! D65 D(10,12,18,21) -32.6103 -DE/DX = 0.0 ! ! D66 D(13,12,18,19) 47.6269 -DE/DX = 0.0 ! ! D67 D(13,12,18,20) -66.8029 -DE/DX = 0.0 ! ! D68 D(13,12,18,21) 172.5782 -DE/DX = 0.0 ! ! D69 D(10,14,16,2) 65.2497 -DE/DX = 0.0 ! ! D70 D(10,14,16,17) 171.6778 -DE/DX = 0.0 ! ! D71 D(10,14,16,21) -34.4311 -DE/DX = 0.0 ! ! D72 D(15,14,16,2) -100.8396 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) 5.5884 -DE/DX = 0.0 ! ! D74 D(15,14,16,21) 159.4796 -DE/DX = 0.0 ! ! D75 D(2,16,21,18) -70.0256 -DE/DX = 0.0 ! ! D76 D(2,16,21,22) 54.9263 -DE/DX = 0.0 ! ! D77 D(2,16,21,23) 169.3564 -DE/DX = 0.0 ! ! D78 D(14,16,21,18) 32.6154 -DE/DX = 0.0 ! ! D79 D(14,16,21,22) 157.5672 -DE/DX = 0.0 ! ! D80 D(14,16,21,23) -88.0027 -DE/DX = 0.0 ! ! D81 D(17,16,21,18) -172.5757 -DE/DX = 0.0 ! ! D82 D(17,16,21,22) -47.6238 -DE/DX = 0.0 ! ! D83 D(17,16,21,23) 66.8063 -DE/DX = 0.0 ! ! D84 D(12,18,19,8) 101.4873 -DE/DX = 0.0 ! ! D85 D(20,18,19,8) -142.7912 -DE/DX = 0.0 ! ! D86 D(21,18,19,8) -24.079 -DE/DX = 0.0 ! ! D87 D(12,18,21,16) -0.0031 -DE/DX = 0.0 ! ! D88 D(12,18,21,22) -123.7619 -DE/DX = 0.0 ! ! D89 D(12,18,21,23) 119.6978 -DE/DX = 0.0 ! ! D90 D(19,18,21,16) 123.7546 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) -0.0042 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -116.5446 -DE/DX = 0.0 ! ! D93 D(20,18,21,16) -119.7054 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 116.5358 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -0.0046 -DE/DX = 0.0 ! ! D96 D(16,21,22,8) -101.4829 -DE/DX = 0.0 ! ! D97 D(18,21,22,8) 24.0844 -DE/DX = 0.0 ! ! 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000091|||@ HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 9 minutes 45.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 11:14:27 2017.