Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11488. 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 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60043 -0.70415 1.45245 C -0.60025 0.70381 1.45258 C -0.99041 1.35666 0.29109 C -0.9907 -1.35671 0.29085 H -0.13871 -1.24969 2.27015 H -0.13839 1.24909 2.27037 H -0.83589 2.43003 0.18907 H -0.83643 -2.4301 0.18867 C -2.08101 -0.77111 -0.57443 H -2.01826 -1.15658 -1.60885 H -3.05464 -1.13685 -0.18294 C -2.08106 0.77145 -0.57403 H -3.05452 1.13691 -0.18186 H -2.01884 1.15747 -1.60827 C 2.40394 0.00003 0.32818 H 3.44952 0.00001 -0.00428 H 2.23757 0.00007 1.41335 O 1.74919 -1.16425 -0.2438 O 1.74921 1.16426 -0.24391 C 0.62255 -0.69969 -0.95589 H 0.29534 -1.4144 -1.68661 C 0.62249 0.69965 -0.95587 H 0.29531 1.41428 -1.68669 Add virtual bond connecting atoms C20 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C22 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(3,22) 2.142 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,20) 2.1421 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0972 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.4114 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.4115 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0732 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3993 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0732 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0436 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1461 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.889 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.042 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.147 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.8899 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.1243 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.0012 calculate D2E/DX2 analytically ! ! A9 A(2,3,22) 97.5381 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.5112 calculate D2E/DX2 analytically ! ! A11 A(7,3,22) 98.101 calculate D2E/DX2 analytically ! ! A12 A(12,3,22) 95.2483 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.1239 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.0073 calculate D2E/DX2 analytically ! ! A15 A(1,4,20) 97.5327 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.5094 calculate D2E/DX2 analytically ! ! A17 A(8,4,20) 98.1051 calculate D2E/DX2 analytically ! ! A18 A(9,4,20) 95.2404 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 111.0934 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.6436 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.809 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3411 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4178 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2074 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8084 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 107.641 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 111.096 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.2065 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.4188 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3416 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 116.3554 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.0667 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 108.0665 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 108.713 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 108.7143 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 106.4975 calculate D2E/DX2 analytically ! ! A37 A(15,18,20) 107.1303 calculate D2E/DX2 analytically ! ! A38 A(15,19,22) 107.1302 calculate D2E/DX2 analytically ! ! A39 A(4,20,18) 101.9214 calculate D2E/DX2 analytically ! ! A40 A(4,20,21) 87.845 calculate D2E/DX2 analytically ! ! A41 A(4,20,22) 107.8589 calculate D2E/DX2 analytically ! ! A42 A(18,20,21) 111.5728 calculate D2E/DX2 analytically ! ! A43 A(18,20,22) 109.2179 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 131.754 calculate D2E/DX2 analytically ! ! A45 A(3,22,19) 101.9161 calculate D2E/DX2 analytically ! ! A46 A(3,22,20) 107.8647 calculate D2E/DX2 analytically ! ! A47 A(3,22,23) 87.8578 calculate D2E/DX2 analytically ! ! A48 A(19,22,20) 109.2165 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 111.5707 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 131.7491 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0021 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -169.114 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 169.1169 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0008 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 169.0551 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -35.4297 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,20) 65.1007 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.0248 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 155.54 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,20) -103.9296 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.0555 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 35.4392 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,22) -65.1024 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -0.024 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -155.5293 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,22) 103.9291 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -33.7374 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 86.8081 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -158.3412 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 169.6754 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -69.7791 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 45.0716 calculate D2E/DX2 analytically ! ! D23 D(22,3,12,9) 68.1012 calculate D2E/DX2 analytically ! ! D24 D(22,3,12,13) -171.3532 calculate D2E/DX2 analytically ! ! D25 D(22,3,12,14) -56.5025 calculate D2E/DX2 analytically ! ! D26 D(2,3,22,19) -57.6786 calculate D2E/DX2 analytically ! ! D27 D(2,3,22,20) 57.2472 calculate D2E/DX2 analytically ! ! D28 D(2,3,22,23) -169.278 calculate D2E/DX2 analytically ! ! D29 D(7,3,22,19) 64.3398 calculate D2E/DX2 analytically ! ! D30 D(7,3,22,20) 179.2656 calculate D2E/DX2 analytically ! ! D31 D(7,3,22,23) -47.2596 calculate D2E/DX2 analytically ! ! D32 D(12,3,22,19) -178.9207 calculate D2E/DX2 analytically ! ! D33 D(12,3,22,20) -63.9949 calculate D2E/DX2 analytically ! ! D34 D(12,3,22,23) 69.4798 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 158.3003 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -86.8495 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 33.6993 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -45.1028 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 69.7474 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -169.7038 calculate D2E/DX2 analytically ! ! D41 D(20,4,9,10) 56.4716 calculate D2E/DX2 analytically ! ! D42 D(20,4,9,11) 171.3218 calculate D2E/DX2 analytically ! ! D43 D(20,4,9,12) -68.1294 calculate D2E/DX2 analytically ! ! D44 D(1,4,20,18) 57.6606 calculate D2E/DX2 analytically ! ! D45 D(1,4,20,21) 169.2596 calculate D2E/DX2 analytically ! ! D46 D(1,4,20,22) -57.267 calculate D2E/DX2 analytically ! ! D47 D(8,4,20,18) -64.357 calculate D2E/DX2 analytically ! ! D48 D(8,4,20,21) 47.242 calculate D2E/DX2 analytically ! ! D49 D(8,4,20,22) -179.2846 calculate D2E/DX2 analytically ! ! D50 D(9,4,20,18) 178.9063 calculate D2E/DX2 analytically ! ! D51 D(9,4,20,21) -69.4947 calculate D2E/DX2 analytically ! ! D52 D(9,4,20,22) 63.9787 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0244 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -119.6213 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 124.9976 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -124.9452 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.4091 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0281 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 119.6743 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0287 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.3524 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,20) -124.6441 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,20) 108.2334 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,20) -8.7429 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,22) 124.6489 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,22) -108.2279 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,22) 8.7475 calculate D2E/DX2 analytically ! ! D68 D(15,18,20,4) -108.4017 calculate D2E/DX2 analytically ! ! D69 D(15,18,20,21) 159.1827 calculate D2E/DX2 analytically ! ! D70 D(15,18,20,22) 5.5223 calculate D2E/DX2 analytically ! ! D71 D(15,19,22,3) 108.3929 calculate D2E/DX2 analytically ! ! D72 D(15,19,22,20) -5.5347 calculate D2E/DX2 analytically ! ! D73 D(15,19,22,23) -159.1802 calculate D2E/DX2 analytically ! ! D74 D(4,20,22,3) 0.0117 calculate D2E/DX2 analytically ! ! D75 D(4,20,22,19) 110.0156 calculate D2E/DX2 analytically ! ! D76 D(4,20,22,23) -103.5812 calculate D2E/DX2 analytically ! ! D77 D(18,20,22,3) -109.9962 calculate D2E/DX2 analytically ! ! D78 D(18,20,22,19) 0.0078 calculate D2E/DX2 analytically ! ! D79 D(18,20,22,23) 146.4109 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,3) 103.5831 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,19) -146.413 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) -0.0099 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600426 -0.704150 1.452449 2 6 0 -0.600249 0.703810 1.452581 3 6 0 -0.990411 1.356655 0.291088 4 6 0 -0.990701 -1.356706 0.290846 5 1 0 -0.138705 -1.249690 2.270149 6 1 0 -0.138385 1.249092 2.270366 7 1 0 -0.835892 2.430026 0.189072 8 1 0 -0.836430 -2.430097 0.188666 9 6 0 -2.081015 -0.771111 -0.574425 10 1 0 -2.018262 -1.156578 -1.608849 11 1 0 -3.054638 -1.136845 -0.182938 12 6 0 -2.081064 0.771452 -0.574027 13 1 0 -3.054523 1.136907 -0.181861 14 1 0 -2.018843 1.157471 -1.608268 15 6 0 2.403944 0.000034 0.328175 16 1 0 3.449515 0.000014 -0.004278 17 1 0 2.237565 0.000073 1.413352 18 8 0 1.749192 -1.164248 -0.243801 19 8 0 1.749209 1.164260 -0.243911 20 6 0 0.622554 -0.699694 -0.955887 21 1 0 0.295335 -1.414403 -1.686606 22 6 0 0.622492 0.699651 -0.955870 23 1 0 0.295308 1.414284 -1.686689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407960 0.000000 3 C 2.397450 1.388344 0.000000 4 C 1.388332 2.397458 2.713361 0.000000 5 H 1.086017 2.167395 3.381585 2.157543 0.000000 6 H 2.167400 1.086012 2.157559 3.381586 2.498782 7 H 3.387422 2.152163 1.089224 3.791261 4.284537 8 H 2.152147 3.387423 3.791265 1.089224 2.492539 9 C 2.510945 2.911497 2.542817 1.510099 3.477529 10 H 3.403894 3.852812 3.313997 2.169049 4.311384 11 H 2.980750 3.476630 3.271586 2.129001 3.812222 12 C 2.911408 2.510882 1.510103 2.542824 3.993383 13 H 3.476068 2.980341 2.128974 3.271226 4.495575 14 H 3.852990 3.403970 2.169078 3.314332 4.936746 15 C 3.284221 3.284017 3.655604 3.655920 3.434842 16 H 4.361184 4.361004 4.651952 4.652237 4.428329 17 H 2.924321 2.924034 3.676904 3.677305 2.818274 18 O 2.934222 3.447786 3.761181 2.798196 3.145060 19 O 3.448098 2.934289 2.797992 3.761428 3.963820 20 C 2.701071 3.043976 2.895716 2.142102 3.359958 21 H 3.340735 3.891451 3.639118 2.359562 3.983896 22 C 3.044041 2.701064 2.141965 2.895738 3.845328 23 H 3.891566 3.340930 2.359660 3.639073 4.789749 6 7 8 9 10 6 H 0.000000 7 H 2.492570 0.000000 8 H 4.284527 4.860123 0.000000 9 C 3.993478 3.518599 2.209872 0.000000 10 H 4.936547 4.182612 2.499928 1.105692 0.000000 11 H 4.496213 4.217084 2.594424 1.111290 1.762863 12 C 3.477458 2.209896 3.518626 1.542563 2.189087 13 H 3.811806 2.594624 4.216722 2.177695 2.893131 14 H 4.311417 2.499840 4.183027 2.189092 2.314049 15 C 3.434485 4.052252 4.052780 4.639419 4.964446 16 H 4.428005 4.930219 4.930719 5.613062 5.814545 17 H 2.817740 4.104835 4.105487 4.816235 5.346364 18 O 3.963356 4.448465 2.911158 3.864499 4.007134 19 O 3.145123 2.910736 4.448826 4.304128 4.630678 20 C 3.845192 3.637739 2.536322 2.731282 2.758444 21 H 4.789566 4.424644 2.414368 2.701446 2.329217 22 C 3.359973 2.536134 3.637821 3.101224 3.293258 23 H 3.984176 2.414503 4.424596 3.414673 3.459479 11 12 13 14 15 11 H 0.000000 12 C 2.177704 0.000000 13 H 2.273752 1.111294 0.000000 14 H 2.892805 1.105684 1.762865 0.000000 15 C 5.599093 4.639434 5.598882 4.964929 0.000000 16 H 6.605178 5.613113 6.605041 5.815104 1.097153 17 H 5.643415 4.816145 5.642986 5.346659 1.097858 18 O 4.804294 4.304282 5.326803 4.631440 1.453069 19 O 5.326889 3.864488 4.804211 4.007460 1.453060 20 C 3.782895 3.101554 4.182477 3.294183 2.304731 21 H 3.682441 3.415123 4.471576 3.460649 3.241328 22 C 4.182275 2.731332 3.782952 2.758962 2.304736 23 H 4.471204 2.701554 3.682772 2.329678 3.241315 16 17 18 19 20 16 H 0.000000 17 H 1.865073 0.000000 18 O 2.074603 2.083341 0.000000 19 O 2.074592 2.083349 2.328508 0.000000 20 C 3.063798 2.951479 1.411450 2.291416 0.000000 21 H 3.844432 3.922084 2.063483 3.293117 1.073234 22 C 3.063834 2.951454 2.291422 1.411467 1.399345 23 H 3.844436 3.922067 3.293104 2.063480 2.260545 21 22 23 21 H 0.000000 22 C 2.260582 0.000000 23 H 2.828687 1.073241 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600426 0.704150 1.452449 2 6 0 0.600249 -0.703810 1.452581 3 6 0 0.990411 -1.356655 0.291088 4 6 0 0.990701 1.356706 0.290846 5 1 0 0.138705 1.249690 2.270149 6 1 0 0.138385 -1.249092 2.270366 7 1 0 0.835892 -2.430026 0.189072 8 1 0 0.836430 2.430097 0.188666 9 6 0 2.081015 0.771111 -0.574425 10 1 0 2.018262 1.156578 -1.608849 11 1 0 3.054638 1.136845 -0.182938 12 6 0 2.081064 -0.771452 -0.574027 13 1 0 3.054523 -1.136907 -0.181861 14 1 0 2.018843 -1.157471 -1.608268 15 6 0 -2.403944 -0.000034 0.328175 16 1 0 -3.449515 -0.000014 -0.004278 17 1 0 -2.237565 -0.000073 1.413352 18 8 0 -1.749192 1.164248 -0.243801 19 8 0 -1.749209 -1.164260 -0.243911 20 6 0 -0.622554 0.699694 -0.955887 21 1 0 -0.295335 1.414403 -1.686606 22 6 0 -0.622492 -0.699651 -0.955870 23 1 0 -0.295308 -1.414284 -1.686689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533469 1.0814417 0.9942995 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134640651575 1.330650549242 2.744730831984 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134640651575 1.330650549242 2.744730831984 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134640651575 1.330650549242 2.744730831984 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134640651575 1.330650549242 2.744730831984 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.134306134763 -1.330008256811 2.744980275833 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 1.134306134763 -1.330008256811 2.744980275833 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 1.134306134763 -1.330008256811 2.744980275833 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.134306134763 -1.330008256811 2.744980275833 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.871605445861 -2.563706523813 0.550076600569 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.871605445861 -2.563706523813 0.550076600569 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.871605445861 -2.563706523813 0.550076600569 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.871605445861 -2.563706523813 0.550076600569 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.872153534441 2.563802665832 0.549619286845 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.872153534441 2.563802665832 0.549619286845 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.872153534441 2.563802665832 0.549619286845 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.872153534441 2.563802665832 0.549619286845 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.262114425445 2.361571755348 4.289959890844 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.262114425445 2.361571755348 4.289959890844 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.261509650458 -2.360441890428 4.290369961415 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.261509650458 -2.360441890428 4.290369961415 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.579606826633 -4.592083748922 0.357294299397 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.579606826633 -4.592083748922 0.357294299397 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.580623621096 4.592217693203 0.356527070587 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.580623621096 4.592217693203 0.356527070587 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.932548378616 1.457188463720 -1.085505933883 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.932548378616 1.457188463720 -1.085505933883 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.932548378616 1.457188463720 -1.085505933883 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.932548378616 1.457188463720 -1.085505933883 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.813962404260 2.185615528557 -3.040283999167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.813962404260 2.185615528557 -3.040283999167 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.772429214461 2.148325536804 -0.345702719298 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.772429214461 2.148325536804 -0.345702719298 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.932640936537 -1.457833149004 -1.084753822882 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.932640936537 -1.457833149004 -1.084753822882 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.932640936537 -1.457833149004 -1.084753822882 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.932640936537 -1.457833149004 -1.084753822882 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.772211838971 -2.148443037294 -0.343667484253 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.772211838971 -2.148443037294 -0.343667484253 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.815060277149 -2.187303339535 -3.039186068284 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.815060277149 -2.187303339535 -3.039186068284 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.542795867931 -0.000064282623 0.620160873660 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.542795867931 -0.000064282623 0.620160873660 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.542795867931 -0.000064282623 0.620160873660 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.542795867931 -0.000064282623 0.620160873660 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -6.518638710418 -0.000026461896 -0.008084248396 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -6.518638710418 -0.000026461896 -0.008084248396 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 -4.228385123668 -0.000137986112 2.670848209366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 -4.228385123668 -0.000137986112 2.670848209366 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 -3.305493873793 2.200109822416 -0.460717120924 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 O18 Shell 50 SP 3 bf 127 - 130 -3.305493873793 2.200109822416 -0.460717120924 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 O18 Shell 51 SP 1 bf 131 - 134 -3.305493873793 2.200109822416 -0.460717120924 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 -3.305493873793 2.200109822416 -0.460717120924 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.305526057494 -2.200132595817 -0.460924990798 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.305526057494 -2.200132595817 -0.460924990798 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.305526057494 -2.200132595817 -0.460924990798 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.305526057494 -2.200132595817 -0.460924990798 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -1.176456614533 1.322229960244 -1.806364643986 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 C20 Shell 58 SP 3 bf 157 - 160 -1.176456614533 1.322229960244 -1.806364643986 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 C20 Shell 59 SP 1 bf 161 - 164 -1.176456614533 1.322229960244 -1.806364643986 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -1.176456614533 1.322229960244 -1.806364643986 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -0.558102301145 2.672834226752 -3.187223434082 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -0.558102301145 2.672834226752 -3.187223434082 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -1.176339486583 -1.322148855181 -1.806332518641 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 C22 Shell 64 SP 3 bf 174 - 177 -1.176339486583 -1.322148855181 -1.806332518641 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 C22 Shell 65 SP 1 bf 178 - 181 -1.176339486583 -1.322148855181 -1.806332518641 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -1.176339486583 -1.322148855181 -1.806332518641 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.558051349431 -2.672609518903 -3.187380281351 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 -0.558051349431 -2.672609518903 -3.187380281351 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 658.6044157761 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= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485118290 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 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= 1.21D-01 1.18D-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= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.77D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-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 -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01909 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20491 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32776 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47746 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64146 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72662 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77591 0.80107 0.81625 0.83722 0.83794 Alpha virt. eigenvalues -- 0.84857 0.84876 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06448 1.08627 1.12204 1.14492 1.14720 Alpha virt. eigenvalues -- 1.19659 1.22468 1.23177 1.24548 1.29742 Alpha virt. eigenvalues -- 1.34489 1.37463 1.43125 1.44013 1.46359 Alpha virt. eigenvalues -- 1.47633 1.48044 1.54389 1.58076 1.63308 Alpha virt. eigenvalues -- 1.65282 1.65744 1.71053 1.72673 1.75628 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85413 1.86717 1.89050 Alpha virt. eigenvalues -- 1.90425 1.93704 1.97111 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01700 2.02782 2.02906 2.07053 2.09494 Alpha virt. eigenvalues -- 2.12022 2.15212 2.17239 2.19874 2.24159 Alpha virt. eigenvalues -- 2.24887 2.28818 2.29746 2.31931 2.32811 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41054 2.44797 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51506 2.54843 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65853 2.68553 2.69546 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85336 2.86958 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13299 4.01600 4.11846 4.15137 Alpha virt. eigenvalues -- 4.24721 4.28718 4.38999 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64570 4.89268 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00003 -0.00001 -0.00006 -0.00014 0.00016 2 2S 0.00007 -0.00005 -0.00013 -0.00024 0.00048 3 2PX -0.00006 0.00000 0.00009 0.00004 0.00000 4 2PY 0.00002 0.00001 0.00002 0.00005 0.00004 5 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 6 3S -0.00075 0.00055 0.00131 -0.00004 -0.00142 7 3PX 0.00006 -0.00003 -0.00006 -0.00006 0.00032 8 3PY 0.00024 -0.00015 0.00025 -0.00031 0.00161 9 3PZ 0.00026 -0.00015 -0.00036 -0.00015 -0.00004 10 4XX 0.00007 -0.00002 -0.00011 -0.00013 0.00018 11 4YY 0.00006 -0.00001 -0.00006 -0.00013 0.00015 12 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 0.00011 13 4XY -0.00001 0.00001 -0.00002 0.00006 -0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00006 -0.00005 15 4YZ -0.00001 0.00001 -0.00001 -0.00004 -0.00003 16 2 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 17 2S -0.00007 0.00004 -0.00013 -0.00024 -0.00048 18 2PX 0.00003 -0.00005 0.00009 0.00004 0.00000 19 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00004 20 2PZ 0.00001 -0.00003 -0.00001 0.00016 0.00016 21 3S 0.00079 -0.00048 0.00131 -0.00004 0.00142 22 3PX -0.00005 0.00004 -0.00006 -0.00006 -0.00032 23 3PY 0.00023 -0.00017 -0.00025 0.00030 0.00161 24 3PZ -0.00024 0.00018 -0.00036 -0.00015 0.00004 25 4XX -0.00005 0.00006 -0.00011 -0.00013 -0.00018 26 4YY -0.00003 0.00005 -0.00006 -0.00013 -0.00015 27 4ZZ -0.00002 0.00003 -0.00004 -0.00011 -0.00011 28 4XY -0.00002 0.00000 0.00002 -0.00006 -0.00008 29 4XZ 0.00000 0.00002 -0.00002 0.00006 0.00005 30 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 32 2S 0.00004 -0.00010 0.00017 -0.00048 -0.00101 33 2PX 0.00001 -0.00007 -0.00002 0.00004 -0.00003 34 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 35 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 36 3S -0.00048 0.00082 -0.00123 0.00200 0.00438 37 3PX 0.00003 0.00026 0.00029 -0.00110 -0.00155 38 3PY -0.00023 0.00029 -0.00060 0.00031 0.00117 39 3PZ -0.00002 -0.00034 -0.00042 -0.00013 0.00011 40 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 42 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 43 4XY 0.00000 0.00002 0.00004 -0.00010 -0.00017 44 4XZ 0.00001 0.00000 0.00003 0.00010 0.00014 45 4YZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 46 4 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 47 2S -0.00010 0.00000 0.00017 -0.00048 0.00101 48 2PX -0.00007 -0.00002 -0.00002 0.00004 0.00003 49 2PY -0.00001 0.00001 -0.00004 0.00005 -0.00009 50 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00014 51 3S 0.00094 -0.00012 -0.00123 0.00201 -0.00438 52 3PX 0.00023 0.00013 0.00029 -0.00111 0.00154 53 3PY -0.00036 0.00010 0.00060 -0.00031 0.00116 54 3PZ -0.00031 -0.00015 -0.00042 -0.00013 -0.00011 55 4XX 0.00005 0.00000 0.00004 -0.00004 0.00007 56 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 57 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 58 4XY -0.00002 -0.00001 -0.00004 0.00010 -0.00017 59 4XZ -0.00001 0.00001 0.00003 0.00010 -0.00014 60 4YZ 0.00002 0.00001 0.00001 0.00001 -0.00004 61 5 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 62 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 63 6 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 64 2S 0.00002 -0.00002 -0.00023 -0.00002 0.00006 65 7 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 66 2S -0.00004 0.00003 -0.00016 -0.00016 -0.00019 67 8 H 1S 0.00002 0.00000 0.00001 -0.00010 0.00014 68 2S 0.00004 -0.00002 -0.00016 -0.00016 0.00019 69 9 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 70 2S 0.00014 0.00000 -0.00005 -0.00012 0.00011 71 2PX -0.00001 0.00001 0.00001 0.00014 -0.00013 72 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 73 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 74 3S -0.00100 0.00008 0.00014 0.00028 0.00032 75 3PX 0.00051 -0.00007 -0.00023 -0.00037 0.00039 76 3PY 0.00006 -0.00014 -0.00017 0.00004 -0.00019 77 3PZ -0.00012 -0.00001 0.00008 -0.00035 0.00053 78 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 79 4YY 0.00003 0.00001 -0.00003 -0.00006 0.00005 80 4ZZ 0.00003 0.00001 -0.00001 -0.00003 0.00003 81 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 82 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 83 4YZ -0.00001 0.00000 -0.00001 0.00002 -0.00006 84 10 H 1S 0.00007 0.00000 -0.00002 -0.00005 0.00005 85 2S -0.00003 0.00000 0.00006 -0.00037 0.00027 86 11 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 87 2S -0.00010 0.00002 0.00008 0.00039 -0.00042 88 12 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00004 89 2S -0.00005 0.00013 -0.00005 -0.00012 -0.00011 90 2PX 0.00001 -0.00001 0.00001 0.00014 0.00013 91 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 92 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 93 3S 0.00046 -0.00089 0.00014 0.00027 -0.00031 94 3PX -0.00026 0.00045 -0.00022 -0.00036 -0.00039 95 3PY 0.00015 0.00000 0.00017 -0.00004 -0.00019 96 3PZ 0.00003 -0.00012 0.00008 -0.00035 -0.00053 97 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 98 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 99 4ZZ -0.00001 0.00003 -0.00001 -0.00003 -0.00003 100 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 101 4XZ -0.00001 0.00002 -0.00002 0.00002 0.00001 102 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 103 13 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 104 2S 0.00006 -0.00008 0.00008 0.00039 0.00043 105 14 H 1S -0.00003 0.00006 -0.00002 -0.00005 -0.00005 106 2S 0.00001 -0.00002 0.00006 -0.00037 -0.00027 107 15 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 108 2S 0.00015 0.00023 0.04856 -0.00063 0.00000 109 2PX 0.00010 0.00015 0.00075 0.00005 0.00000 110 2PY 0.00033 -0.00022 0.00000 0.00000 0.00012 111 2PZ -0.00010 -0.00015 -0.00055 -0.00008 0.00000 112 3S -0.00152 -0.00227 -0.01419 0.00283 0.00000 113 3PX -0.00032 -0.00048 -0.00099 0.00136 0.00000 114 3PY -0.00090 0.00060 0.00000 0.00000 0.00018 115 3PZ 0.00033 0.00049 0.00022 -0.00067 0.00000 116 4XX 0.00008 0.00011 -0.00869 0.00008 0.00000 117 4YY 0.00024 0.00036 -0.00878 -0.00001 0.00000 118 4ZZ 0.00007 0.00010 -0.00871 -0.00005 0.00000 119 4XY 0.00014 -0.00009 0.00000 0.00000 0.00000 120 4XZ -0.00006 -0.00009 0.00003 -0.00022 0.00000 121 4YZ -0.00014 0.00010 0.00000 0.00000 0.00002 122 16 H 1S 0.00009 0.00014 -0.00019 -0.00008 0.00000 123 2S 0.00005 0.00007 0.00242 0.00011 0.00000 124 17 H 1S 0.00008 0.00013 -0.00007 -0.00013 0.00000 125 2S 0.00001 0.00002 0.00284 -0.00028 0.00000 126 18 O 1S 0.97342 0.19480 -0.00008 -0.00004 0.00015 127 2S 0.02522 0.00511 -0.00008 0.00002 0.00046 128 2PX 0.00024 0.00004 0.00008 -0.00008 0.00005 129 2PY -0.00084 -0.00015 0.00000 -0.00003 -0.00004 130 2PZ -0.00009 0.00000 -0.00006 0.00007 -0.00001 131 3S 0.01280 0.00241 0.00171 0.00047 -0.00429 132 3PX 0.00039 -0.00003 -0.00059 0.00046 -0.00080 133 3PY -0.00036 -0.00018 0.00011 0.00059 0.00050 134 3PZ -0.00015 -0.00002 0.00043 -0.00024 0.00001 135 4XX -0.00804 -0.00159 -0.00019 -0.00020 0.00042 136 4YY -0.00810 -0.00166 -0.00051 -0.00005 0.00042 137 4ZZ -0.00803 -0.00158 -0.00007 -0.00009 0.00036 138 4XY -0.00001 0.00001 -0.00017 0.00008 -0.00015 139 4XZ 0.00003 0.00003 0.00017 0.00028 -0.00034 140 4YZ 0.00002 0.00000 0.00018 -0.00005 0.00012 141 19 O 1S -0.19479 0.97342 -0.00008 -0.00004 -0.00015 142 2S -0.00499 0.02524 -0.00008 0.00002 -0.00046 143 2PX -0.00005 0.00024 0.00008 -0.00008 -0.00005 144 2PY -0.00018 0.00084 0.00000 0.00003 -0.00004 145 2PZ 0.00003 -0.00009 -0.00006 0.00007 0.00001 146 3S -0.00270 0.01274 0.00171 0.00046 0.00429 147 3PX -0.00017 0.00035 -0.00059 0.00045 0.00080 148 3PY 0.00003 0.00040 -0.00011 -0.00060 0.00050 149 3PZ 0.00004 -0.00014 0.00043 -0.00024 -0.00001 150 4XX 0.00163 -0.00803 -0.00019 -0.00019 -0.00042 151 4YY 0.00159 -0.00811 -0.00051 -0.00005 -0.00042 152 4ZZ 0.00163 -0.00802 -0.00007 -0.00008 -0.00036 153 4XY -0.00001 0.00001 0.00017 -0.00008 -0.00015 154 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 155 4YZ 0.00001 -0.00001 -0.00018 0.00005 0.00012 156 20 C 1S 0.00000 -0.00001 -0.00015 0.70313 -0.70140 157 2S 0.00023 0.00012 -0.00042 0.03475 -0.03576 158 2PX -0.00028 -0.00001 -0.00001 -0.00032 0.00027 159 2PY 0.00015 0.00005 0.00014 0.00022 0.00013 160 2PZ 0.00017 0.00001 0.00000 0.00053 -0.00063 161 3S -0.00208 -0.00027 0.00097 -0.00809 0.02100 162 3PX 0.00119 -0.00023 -0.00072 -0.00015 -0.00040 163 3PY -0.00072 -0.00017 -0.00052 -0.00077 -0.00507 164 3PZ -0.00079 0.00023 0.00075 -0.00104 0.00366 165 4XX 0.00014 -0.00001 0.00007 -0.00634 0.00604 166 4YY 0.00011 -0.00008 -0.00004 -0.00638 0.00571 167 4ZZ 0.00006 -0.00002 -0.00006 -0.00634 0.00600 168 4XY -0.00009 -0.00004 0.00004 -0.00007 -0.00005 169 4XZ -0.00008 0.00000 -0.00015 -0.00017 0.00015 170 4YZ 0.00006 0.00004 0.00001 -0.00011 0.00003 171 21 H 1S 0.00009 0.00008 0.00006 -0.00022 0.00011 172 2S 0.00006 0.00014 0.00034 0.00161 -0.00052 173 22 C 1S -0.00001 0.00000 -0.00015 0.70104 0.70348 174 2S 0.00002 0.00025 -0.00042 0.03465 0.03587 175 2PX 0.00010 -0.00026 -0.00001 -0.00032 -0.00027 176 2PY 0.00001 -0.00016 -0.00014 -0.00022 0.00013 177 2PZ -0.00006 0.00016 0.00000 0.00053 0.00063 178 3S 0.00055 -0.00202 0.00097 -0.00803 -0.02103 179 3PX -0.00067 0.00101 -0.00072 -0.00015 0.00040 180 3PY -0.00012 0.00073 0.00052 0.00079 -0.00507 181 3PZ 0.00052 -0.00064 0.00075 -0.00103 -0.00367 182 4XX -0.00006 0.00013 0.00007 -0.00633 -0.00606 183 4YY -0.00012 0.00007 -0.00004 -0.00636 -0.00573 184 4ZZ -0.00004 0.00005 -0.00006 -0.00632 -0.00601 185 4XY 0.00000 0.00010 -0.00004 0.00007 -0.00005 186 4XZ 0.00003 -0.00007 -0.00015 -0.00017 -0.00015 187 4YZ -0.00001 -0.00007 -0.00001 0.00011 0.00003 188 23 H 1S 0.00004 0.00012 0.00006 -0.00022 -0.00011 189 2S 0.00010 0.00011 0.00034 0.00161 0.00052 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.00797 0.01197 -0.00555 0.00332 0.70595 2 2S 0.00003 0.00020 -0.00029 0.00030 0.03523 3 2PX -0.00009 -0.00011 -0.00003 0.00001 -0.00016 4 2PY -0.00001 -0.00014 0.00010 0.00001 0.00011 5 2PZ 0.00016 0.00002 0.00002 -0.00013 -0.00030 6 3S 0.00175 0.01033 -0.00109 0.00291 -0.00838 7 3PX 0.00014 0.00243 -0.00011 0.00078 0.00012 8 3PY 0.00055 -0.00007 -0.00019 -0.00032 -0.00065 9 3PZ -0.00067 -0.00556 0.00032 -0.00118 0.00130 10 4XX -0.00021 -0.00019 0.00003 0.00002 -0.00666 11 4YY -0.00013 -0.00026 0.00006 0.00000 -0.00673 12 4ZZ -0.00019 -0.00022 0.00006 -0.00001 -0.00658 13 4XY -0.00004 -0.00009 0.00001 0.00003 -0.00001 14 4XZ 0.00000 0.00000 -0.00005 0.00003 -0.00012 15 4YZ 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80 4ZZ 0.00533 81 4XY 0.00729 82 4XZ 0.00598 83 4YZ 0.00733 84 10 H 1S 0.53124 85 2S 0.34274 86 11 H 1S 0.52576 87 2S 0.32935 88 12 C 1S 1.99221 89 2S 0.68115 90 2PX 0.70429 91 2PY 0.68831 92 2PZ 0.70886 93 3S 0.58526 94 3PX 0.30525 95 3PY 0.26733 96 3PZ 0.31051 97 4XX 0.00285 98 4YY -0.00231 99 4ZZ 0.00532 100 4XY 0.00729 101 4XZ 0.00599 102 4YZ 0.00733 103 13 H 1S 0.52576 104 2S 0.32935 105 14 H 1S 0.53124 106 2S 0.34273 107 15 C 1S 1.99201 108 2S 0.71441 109 2PX 0.70980 110 2PY 0.51692 111 2PZ 0.73151 112 3S 0.46943 113 3PX 0.23153 114 3PY 0.10868 115 3PZ 0.24869 116 4XX 0.01212 117 4YY 0.00097 118 4ZZ 0.01387 119 4XY 0.01753 120 4XZ 0.00775 121 4YZ 0.01664 122 16 H 1S 0.53920 123 2S 0.31089 124 17 H 1S 0.53879 125 2S 0.31009 126 18 O 1S 1.99239 127 2S 0.89948 128 2PX 0.91392 129 2PY 0.95083 130 2PZ 1.03254 131 3S 1.02314 132 3PX 0.50564 133 3PY 0.56736 134 3PZ 0.59990 135 4XX 0.00218 136 4YY -0.00149 137 4ZZ -0.00786 138 4XY 0.00778 139 4XZ 0.00380 140 4YZ 0.00596 141 19 O 1S 1.99239 142 2S 0.89948 143 2PX 0.91390 144 2PY 0.95083 145 2PZ 1.03256 146 3S 1.02313 147 3PX 0.50562 148 3PY 0.56737 149 3PZ 0.59992 150 4XX 0.00218 151 4YY -0.00149 152 4ZZ -0.00786 153 4XY 0.00778 154 4XZ 0.00380 155 4YZ 0.00596 156 20 C 1S 1.99235 157 2S 0.70388 158 2PX 0.59063 159 2PY 0.75215 160 2PZ 0.65203 161 3S 0.49973 162 3PX 0.22996 163 3PY 0.17295 164 3PZ 0.28459 165 4XX -0.00429 166 4YY 0.00768 167 4ZZ -0.00638 168 4XY 0.01189 169 4XZ 0.01191 170 4YZ 0.01306 171 21 H 1S 0.53160 172 2S 0.30282 173 22 C 1S 1.99235 174 2S 0.70387 175 2PX 0.59064 176 2PY 0.75213 177 2PZ 0.65205 178 3S 0.49976 179 3PX 0.22996 180 3PY 0.17296 181 3PZ 0.28460 182 4XX -0.00429 183 4YY 0.00768 184 4ZZ -0.00638 185 4XY 0.01189 186 4XZ 0.01191 187 4YZ 0.01306 188 23 H 1S 0.53160 189 2S 0.30283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882580 0.551353 -0.040482 0.528017 0.368950 -0.050669 2 C 0.551353 4.882681 0.527985 -0.040480 -0.050671 0.368951 3 C -0.040482 0.527985 5.034168 -0.023544 0.005937 -0.050517 4 C 0.528017 -0.040480 -0.023544 5.034158 -0.050516 0.005936 5 H 0.368950 -0.050671 0.005937 -0.050516 0.612707 -0.007234 6 H -0.050669 0.368951 -0.050517 0.005936 -0.007234 0.612705 7 H 0.006848 -0.036896 0.361981 0.000279 -0.000140 -0.007364 8 H -0.036894 0.006847 0.000278 0.361982 -0.007365 -0.000140 9 C -0.024936 -0.029310 -0.038503 0.365917 0.005177 -0.000131 10 H 0.004049 0.000771 0.002017 -0.039166 -0.000175 0.000015 11 H -0.006289 0.002364 0.002075 -0.033025 -0.000024 0.000005 12 C -0.029298 -0.024940 0.365895 -0.038514 -0.000132 0.005176 13 H 0.002368 -0.006296 -0.033030 0.002070 0.000005 -0.000024 14 H 0.000770 0.004051 -0.039147 0.002022 0.000015 -0.000175 15 C -0.000110 -0.000109 0.000364 0.000365 -0.000234 -0.000235 16 H 0.000462 0.000462 -0.000134 -0.000134 -0.000005 -0.000005 17 H -0.000764 -0.000762 0.001404 0.001403 0.001127 0.001129 18 O 0.003096 0.002957 -0.000167 -0.032973 0.000094 -0.000046 19 O 0.002953 0.003093 -0.032983 -0.000165 -0.000045 0.000094 20 C -0.021697 -0.036079 -0.012645 0.159094 0.000657 0.000524 21 H 0.000169 0.001386 0.002269 -0.034833 -0.000176 0.000013 22 C -0.036070 -0.021698 0.159109 -0.012646 0.000524 0.000658 23 H 0.001386 0.000171 -0.034831 0.002269 0.000013 -0.000176 7 8 9 10 11 12 1 C 0.006848 -0.036894 -0.024936 0.004049 -0.006289 -0.029298 2 C -0.036896 0.006847 -0.029310 0.000771 0.002364 -0.024940 3 C 0.361981 0.000278 -0.038503 0.002017 0.002075 0.365895 4 C 0.000279 0.361982 0.365917 -0.039166 -0.033025 -0.038514 5 H -0.000140 -0.007365 0.005177 -0.000175 -0.000024 -0.000132 6 H -0.007364 -0.000140 -0.000131 0.000015 0.000005 0.005176 7 H 0.607342 -0.000004 0.005494 -0.000179 -0.000119 -0.051162 8 H -0.000004 0.607350 -0.051169 -0.001364 -0.000899 0.005494 9 C 0.005494 -0.051169 5.086067 0.359010 0.363287 0.334342 10 H -0.000179 -0.001364 0.359010 0.627286 -0.042686 -0.030675 11 H -0.000119 -0.000899 0.363287 -0.042686 0.608945 -0.035439 12 C -0.051162 0.005494 0.334342 -0.030675 -0.035439 5.086069 13 H -0.000896 -0.000119 -0.035442 0.004907 -0.011029 0.363287 14 H -0.001368 -0.000179 -0.030677 -0.012255 0.004904 0.359018 15 C -0.000118 -0.000118 -0.000034 -0.000011 0.000001 -0.000034 16 H 0.000001 0.000001 0.000005 0.000000 0.000000 0.000005 17 H -0.000006 -0.000006 -0.000039 -0.000003 0.000002 -0.000039 18 O -0.000020 0.001669 0.000865 0.000187 -0.000042 0.000257 19 O 0.001671 -0.000020 0.000257 -0.000005 -0.000001 0.000866 20 C 0.001638 -0.014490 -0.025136 -0.006431 0.002910 -0.012983 21 H -0.000062 -0.000545 -0.002553 0.008631 -0.000343 0.000143 22 C -0.014496 0.001638 -0.012983 0.000642 0.000494 -0.025153 23 H -0.000545 -0.000062 0.000141 -0.000587 0.000025 -0.002545 13 14 15 16 17 18 1 C 0.002368 0.000770 -0.000110 0.000462 -0.000764 0.003096 2 C -0.006296 0.004051 -0.000109 0.000462 -0.000762 0.002957 3 C -0.033030 -0.039147 0.000364 -0.000134 0.001404 -0.000167 4 C 0.002070 0.002022 0.000365 -0.000134 0.001403 -0.032973 5 H 0.000005 0.000015 -0.000234 -0.000005 0.001127 0.000094 6 H -0.000024 -0.000175 -0.000235 -0.000005 0.001129 -0.000046 7 H -0.000896 -0.001368 -0.000118 0.000001 -0.000006 -0.000020 8 H -0.000119 -0.000179 -0.000118 0.000001 -0.000006 0.001669 9 C -0.035442 -0.030677 -0.000034 0.000005 -0.000039 0.000865 10 H 0.004907 -0.012255 -0.000011 0.000000 -0.000003 0.000187 11 H -0.011029 0.004904 0.000001 0.000000 0.000002 -0.000042 12 C 0.363287 0.359018 -0.000034 0.000005 -0.000039 0.000257 13 H 0.608945 -0.042679 0.000001 0.000000 0.000002 -0.000001 14 H -0.042679 0.627247 -0.000011 0.000000 -0.000003 -0.000005 15 C 0.000001 -0.000011 4.669259 0.355659 0.361531 0.250632 16 H 0.000000 0.000000 0.355659 0.620097 -0.059682 -0.037543 17 H 0.000002 -0.000003 0.361531 -0.059682 0.626092 -0.044659 18 O -0.000001 -0.000005 0.250632 -0.037543 -0.044659 8.234599 19 O -0.000042 0.000186 0.250646 -0.037546 -0.044659 -0.040873 20 C 0.000493 0.000641 -0.053338 0.004157 0.003751 0.226602 21 H 0.000025 -0.000585 0.005552 0.000066 -0.000344 -0.034810 22 C 0.002911 -0.006422 -0.053340 0.004159 0.003748 -0.036305 23 H -0.000343 0.008622 0.005552 0.000066 -0.000345 0.002058 19 20 21 22 23 1 C 0.002953 -0.021697 0.000169 -0.036070 0.001386 2 C 0.003093 -0.036079 0.001386 -0.021698 0.000171 3 C -0.032983 -0.012645 0.002269 0.159109 -0.034831 4 C -0.000165 0.159094 -0.034833 -0.012646 0.002269 5 H -0.000045 0.000657 -0.000176 0.000524 0.000013 6 H 0.000094 0.000524 0.000013 0.000658 -0.000176 7 H 0.001671 0.001638 -0.000062 -0.014496 -0.000545 8 H -0.000020 -0.014490 -0.000545 0.001638 -0.000062 9 C 0.000257 -0.025136 -0.002553 -0.012983 0.000141 10 H -0.000005 -0.006431 0.008631 0.000642 -0.000587 11 H -0.000001 0.002910 -0.000343 0.000494 0.000025 12 C 0.000866 -0.012983 0.000143 -0.025153 -0.002545 13 H -0.000042 0.000493 0.000025 0.002911 -0.000343 14 H 0.000186 0.000641 -0.000585 -0.006422 0.008622 15 C 0.250646 -0.053338 0.005552 -0.053340 0.005552 16 H -0.037546 0.004157 0.000066 0.004159 0.000066 17 H -0.044659 0.003751 -0.000344 0.003748 -0.000345 18 O -0.040873 0.226602 -0.034810 -0.036305 0.002058 19 O 8.234615 -0.036308 0.002058 0.226596 -0.034813 20 C -0.036308 4.931992 0.367983 0.471485 -0.040672 21 H 0.002058 0.367983 0.562666 -0.040676 -0.001619 22 C 0.226596 0.471485 -0.040676 4.932030 0.367981 23 H -0.034813 -0.040672 -0.001619 0.367981 0.562677 Mulliken charges: 1 1 C -0.105791 2 C -0.105834 3 C -0.157498 4 C -0.157515 5 H 0.121511 6 H 0.121510 7 H 0.128122 8 H 0.128113 9 C -0.269648 10 H 0.126021 11 H 0.144884 12 C -0.269638 13 H 0.144888 14 H 0.126031 15 C 0.208129 16 H 0.149908 17 H 0.151123 18 O -0.495572 19 O -0.495577 20 C 0.087853 21 H 0.165586 22 C 0.087816 23 H 0.165577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015720 2 C 0.015676 3 C -0.029376 4 C -0.029401 9 C 0.001257 12 C 0.001281 15 C 0.509160 18 O -0.495572 19 O -0.495577 20 C 0.253439 22 C 0.253393 APT charges: 1 1 C -0.497365 2 C -0.497410 3 C -0.482147 4 C -0.482180 5 H 0.489237 6 H 0.489216 7 H 0.466485 8 H 0.466519 9 C -0.945861 10 H 0.407711 11 H 0.558170 12 C -0.945947 13 H 0.558094 14 H 0.407867 15 C -0.524149 16 H 0.634357 17 H 0.304450 18 O -0.332983 19 O -0.333024 20 C -0.353752 21 H 0.483244 22 C -0.353785 23 H 0.483254 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008129 2 C -0.008194 3 C -0.015662 4 C -0.015661 9 C 0.020020 12 C 0.020014 15 C 0.414657 18 O -0.332983 19 O -0.333024 20 C 0.129493 22 C 0.129469 Electronic spatial extent (au): = 1410.8912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4378 Y= 0.0000 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6256 YY= -66.2824 ZZ= -62.7792 XY= -0.0001 XZ= -3.8729 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0632 YY= -1.7200 ZZ= 1.7832 XY= -0.0001 XZ= -3.8729 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3723 YYY= 0.0013 ZZZ= -3.1505 XYY= 4.3866 XXY= 0.0003 XXZ= 2.3019 XZZ= -9.8006 YZZ= -0.0001 YYZ= -2.9598 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7019 YYYY= -455.1773 ZZZZ= -374.2045 XXXY= 0.0009 XXXZ= -9.5873 YYYX= 0.0019 YYYZ= 0.0005 ZZZX= -10.5877 ZZZY= 0.0040 XXYY= -266.3785 XXZZ= -239.5860 YYZZ= -133.2995 XXYZ= -0.0021 YYXZ= -2.6219 ZZXY= -0.0018 N-N= 6.586044157761D+02 E-N=-2.482278002421D+03 KE= 4.957891631400D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163906 29.027131 2 O -19.163897 29.027148 3 O -10.286456 15.889739 4 O -10.242681 15.882573 5 O -10.242145 15.893709 6 O -10.187130 15.882127 7 O -10.187125 15.888876 8 O -10.186832 15.885223 9 O -10.186667 15.891344 10 O -10.168971 15.876889 11 O -10.168463 15.886273 12 O -1.082298 2.281185 13 O -0.993385 2.765543 14 O -0.837185 1.387775 15 O -0.757766 1.701613 16 O -0.738126 1.479140 17 O -0.733937 1.508630 18 O -0.638594 1.878900 19 O -0.608257 1.658030 20 O -0.605050 1.474644 21 O -0.588934 1.404255 22 O -0.528066 1.220368 23 O -0.500992 1.094737 24 O -0.491871 1.131510 25 O -0.473671 1.379807 26 O -0.455838 1.073690 27 O -0.443110 1.579194 28 O -0.425377 1.499313 29 O -0.410446 1.463077 30 O -0.399145 1.225077 31 O -0.392706 1.412659 32 O -0.383717 1.619191 33 O -0.360425 1.477959 34 O -0.355798 1.406815 35 O -0.342286 2.176129 36 O -0.331819 1.831675 37 O -0.323119 1.599492 38 O -0.319419 1.390285 39 O -0.273357 1.543124 40 O -0.198837 1.477066 41 O -0.186872 1.722666 42 V 0.005921 1.530641 43 V 0.019094 1.559267 44 V 0.078062 0.905426 45 V 0.101098 1.301766 46 V 0.106978 1.765959 47 V 0.113312 0.960023 48 V 0.129693 1.412770 49 V 0.136535 1.020809 50 V 0.141430 1.650564 51 V 0.145590 1.326918 52 V 0.165783 1.506780 53 V 0.171160 1.265994 54 V 0.177466 2.081632 55 V 0.186046 1.325592 56 V 0.193997 1.257347 57 V 0.201055 1.189928 58 V 0.204913 1.857799 59 V 0.242640 1.294910 60 V 0.243554 1.344125 61 V 0.246199 1.479840 62 V 0.309021 1.659788 63 V 0.313265 1.479095 64 V 0.327756 1.969919 65 V 0.360818 2.360564 66 V 0.434727 1.985496 67 V 0.467524 1.773557 68 V 0.477465 1.914314 69 V 0.497651 1.773000 70 V 0.506202 2.037286 71 V 0.524939 2.185372 72 V 0.535790 2.539182 73 V 0.537509 1.838492 74 V 0.567295 1.920566 75 V 0.568554 2.043435 76 V 0.577416 1.970530 77 V 0.583400 2.334090 78 V 0.604428 2.045889 79 V 0.641458 2.022146 80 V 0.652262 2.614608 81 V 0.659462 2.489482 82 V 0.688214 2.482685 83 V 0.702196 2.264497 84 V 0.726620 2.406907 85 V 0.744897 2.523323 86 V 0.774374 2.631155 87 V 0.775912 2.353951 88 V 0.801068 2.692973 89 V 0.816251 2.476561 90 V 0.837224 2.554448 91 V 0.837935 2.585395 92 V 0.848574 2.555503 93 V 0.848765 2.769825 94 V 0.863248 2.746184 95 V 0.864891 2.527266 96 V 0.880509 2.371494 97 V 0.884232 2.798371 98 V 0.892383 2.699284 99 V 0.893258 2.452164 100 V 0.907813 2.747480 101 V 0.938228 2.572256 102 V 0.944828 2.524372 103 V 0.954400 2.755080 104 V 0.962558 2.530223 105 V 0.982517 2.441443 106 V 1.029861 2.690093 107 V 1.064483 2.450813 108 V 1.086265 2.994050 109 V 1.122036 2.877275 110 V 1.144917 2.503225 111 V 1.147203 2.554019 112 V 1.196594 2.585933 113 V 1.224676 2.451369 114 V 1.231770 2.876595 115 V 1.245484 2.478581 116 V 1.297423 2.511430 117 V 1.344890 2.607541 118 V 1.374635 3.124249 119 V 1.431249 2.578094 120 V 1.440135 2.656735 121 V 1.463586 2.576147 122 V 1.476327 2.705530 123 V 1.480442 2.654430 124 V 1.543889 2.793749 125 V 1.580760 2.915926 126 V 1.633082 2.802611 127 V 1.652815 2.866646 128 V 1.657442 2.802547 129 V 1.710527 2.860727 130 V 1.726734 2.975185 131 V 1.756279 2.871103 132 V 1.763783 3.101091 133 V 1.787094 3.000136 134 V 1.854129 3.079414 135 V 1.867171 3.244022 136 V 1.890502 3.359288 137 V 1.904255 3.244850 138 V 1.937035 3.850758 139 V 1.971114 3.351429 140 V 1.985213 3.390098 141 V 1.994311 3.627035 142 V 2.016995 3.348426 143 V 2.027817 3.710482 144 V 2.029056 3.573566 145 V 2.070532 3.515264 146 V 2.094937 3.415747 147 V 2.120223 3.509911 148 V 2.152120 3.660087 149 V 2.172390 3.668707 150 V 2.198744 3.524767 151 V 2.241595 3.550224 152 V 2.248872 3.642960 153 V 2.288178 3.667062 154 V 2.297460 3.636214 155 V 2.319314 3.622373 156 V 2.328110 3.671544 157 V 2.367132 3.732924 158 V 2.407002 3.698384 159 V 2.410542 3.830574 160 V 2.447969 3.862723 161 V 2.458528 3.838734 162 V 2.462216 3.861150 163 V 2.515061 3.921265 164 V 2.548429 4.010517 165 V 2.594704 4.321058 166 V 2.632899 4.380332 167 V 2.658527 4.255571 168 V 2.685535 4.264848 169 V 2.695460 4.394536 170 V 2.700892 4.328778 171 V 2.735173 4.248742 172 V 2.755507 4.280751 173 V 2.839757 4.447347 174 V 2.853359 4.627098 175 V 2.869581 4.634584 176 V 2.939307 4.756080 177 V 3.125336 4.954337 178 V 3.132988 4.821390 179 V 4.016000 10.859659 180 V 4.118457 10.602703 181 V 4.151374 10.153220 182 V 4.247211 10.260305 183 V 4.287181 10.375080 184 V 4.389992 10.568887 185 V 4.421304 10.507652 186 V 4.464743 10.424770 187 V 4.521901 10.546718 188 V 4.645704 10.712722 189 V 4.892682 11.636547 Total kinetic energy from orbitals= 4.957891631400D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.801 0.003 173.591 16.429 -0.004 165.690 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004963662 0.015263164 0.013706336 2 6 -0.004966580 -0.015262328 0.013696749 3 6 0.011010399 -0.001647259 -0.018276468 4 6 0.011009826 0.001645705 -0.018272552 5 1 0.001476799 -0.000387766 -0.000142405 6 1 0.001479602 0.000388171 -0.000140129 7 1 -0.001651736 0.000154264 0.003613102 8 1 -0.001649430 -0.000154719 0.003611220 9 6 -0.014049603 -0.008922101 -0.000106267 10 1 0.000764703 -0.000225201 0.004953345 11 1 0.005671847 0.002518043 -0.003752943 12 6 -0.014053798 0.008922558 -0.000089524 13 1 0.005672286 -0.002514681 -0.003757091 14 1 0.000770103 0.000220729 0.004950749 15 6 -0.022878964 0.000001042 -0.021291280 16 1 0.000565567 0.000000490 0.007630511 17 1 0.008498019 -0.000000291 -0.002826604 18 8 0.003991020 0.018078513 -0.000474701 19 8 0.003997606 -0.018076405 -0.000469865 20 6 0.004293989 -0.014641048 0.020487739 21 1 0.000359629 0.003914046 -0.011769634 22 6 0.004296546 0.014639809 0.020484211 23 1 0.000355828 -0.003914735 -0.011764498 ------------------------------------------------------------------- Cartesian Forces: Max 0.022878964 RMS 0.009299094 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015479911 RMS 0.003591662 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 --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29814 0.29993 0.30413 0.31515 0.31910 Eigenvalues --- 0.32176 0.32741 0.33970 0.35271 0.35273 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41547 0.41729 0.43887 Eigenvectors required to have negative eigenvalues: R8 R11 D81 D79 D69 1 0.55193 0.55185 -0.18633 0.18629 0.14233 D73 R24 D12 D6 D15 1 -0.14233 -0.13194 -0.12184 0.12182 -0.12042 RFO step: Lambda0=4.221177873D-03 Lambda=-1.19703067D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930751 RMS(Int)= 0.00049691 Iteration 2 RMS(Cart)= 0.00048896 RMS(Int)= 0.00016089 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66066 -0.01157 0.00000 0.00278 0.00249 2.66315 R2 2.62357 0.01192 0.00000 -0.00450 -0.00464 2.61893 R3 2.05228 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.62359 0.01192 0.00000 -0.00451 -0.00465 2.61894 R5 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.05833 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R7 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R8 4.04773 0.00083 0.00000 0.18360 0.18372 4.23145 R9 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 2.85367 0.00361 0.00000 0.00564 0.00559 2.85927 R11 4.04799 0.00083 0.00000 0.18360 0.18372 4.23171 R12 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R13 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R14 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R15 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R16 2.08944 -0.00451 0.00000 -0.01016 -0.01016 2.07928 R17 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R18 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R19 2.74590 -0.01548 0.00000 -0.04368 -0.04348 2.70242 R20 2.74588 -0.01548 0.00000 -0.04369 -0.04349 2.70240 R21 2.66725 -0.00893 0.00000 -0.03078 -0.03086 2.63639 R22 2.66729 -0.00892 0.00000 -0.03077 -0.03085 2.63643 R23 2.02812 0.00530 0.00000 0.00887 0.00887 2.03699 R24 2.64438 0.00248 0.00000 -0.02291 -0.02275 2.62163 R25 2.02813 0.00530 0.00000 0.00886 0.00886 2.03699 A1 2.06025 -0.00030 0.00000 0.00496 0.00481 2.06505 A2 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A3 2.10991 -0.00011 0.00000 -0.00752 -0.00760 2.10231 A4 2.06022 -0.00030 0.00000 0.00496 0.00481 2.06503 A5 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A6 2.10993 -0.00011 0.00000 -0.00751 -0.00759 2.10233 A7 2.09656 -0.00076 0.00000 -0.00754 -0.00768 2.08888 A8 2.09442 0.00006 0.00000 0.00587 0.00602 2.10043 A9 1.70236 0.00252 0.00000 0.00318 0.00319 1.70555 A10 2.01605 -0.00078 0.00000 0.00428 0.00427 2.02032 A11 1.71219 0.00002 0.00000 0.00310 0.00329 1.71547 A12 1.66240 0.00102 0.00000 -0.01266 -0.01283 1.64957 A13 2.09656 -0.00076 0.00000 -0.00754 -0.00768 2.08888 A14 2.09452 0.00006 0.00000 0.00586 0.00601 2.10053 A15 1.70227 0.00252 0.00000 0.00318 0.00319 1.70546 A16 2.01602 -0.00078 0.00000 0.00428 0.00427 2.02029 A17 1.71226 0.00002 0.00000 0.00310 0.00329 1.71554 A18 1.66226 0.00102 0.00000 -0.01266 -0.01283 1.64943 A19 1.93895 -0.00149 0.00000 -0.00835 -0.00828 1.93067 A20 1.87873 0.00169 0.00000 0.00321 0.00327 1.88200 A21 1.96889 -0.00151 0.00000 -0.00031 -0.00052 1.96837 A22 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83794 A23 1.92715 0.00171 0.00000 0.00917 0.00916 1.93632 A24 1.90603 0.00023 0.00000 -0.00330 -0.00316 1.90287 A25 1.96888 -0.00151 0.00000 -0.00030 -0.00050 1.96838 A26 1.87869 0.00169 0.00000 0.00320 0.00326 1.88195 A27 1.93899 -0.00149 0.00000 -0.00836 -0.00829 1.93070 A28 1.90601 0.00023 0.00000 -0.00329 -0.00315 1.90286 A29 1.92717 0.00171 0.00000 0.00916 0.00915 1.93632 A30 1.83856 -0.00054 0.00000 -0.00057 -0.00060 1.83796 A31 2.03079 -0.00764 0.00000 -0.07379 -0.07370 1.95708 A32 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A33 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A34 1.89740 0.00171 0.00000 0.01534 0.01504 1.91243 A35 1.89742 0.00171 0.00000 0.01534 0.01504 1.91246 A36 1.85873 0.00364 0.00000 0.01216 0.01206 1.87079 A37 1.86978 0.00120 0.00000 -0.00280 -0.00281 1.86696 A38 1.86977 0.00119 0.00000 -0.00281 -0.00281 1.86696 A39 1.77886 0.00558 0.00000 0.01675 0.01666 1.79553 A40 1.53318 0.00225 0.00000 0.00127 0.00043 1.53362 A41 1.88249 -0.00061 0.00000 -0.00884 -0.00863 1.87387 A42 1.94731 0.00302 0.00000 0.03837 0.03850 1.98581 A43 1.90621 -0.00306 0.00000 -0.00137 -0.00145 1.90476 A44 2.29954 -0.00319 0.00000 -0.03812 -0.03820 2.26134 A45 1.77877 0.00558 0.00000 0.01674 0.01666 1.79543 A46 1.88259 -0.00061 0.00000 -0.00886 -0.00864 1.87395 A47 1.53341 0.00225 0.00000 0.00124 0.00041 1.53381 A48 1.90619 -0.00306 0.00000 -0.00136 -0.00144 1.90475 A49 1.94728 0.00302 0.00000 0.03837 0.03850 1.98577 A50 2.29946 -0.00319 0.00000 -0.03810 -0.03818 2.26127 D1 0.00004 0.00000 0.00000 0.00002 0.00002 0.00005 D2 -2.95160 0.00154 0.00000 0.02832 0.02844 -2.92315 D3 2.95165 -0.00154 0.00000 -0.02829 -0.02841 2.92323 D4 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D5 2.95057 0.00061 0.00000 0.01016 0.01012 2.96068 D6 -0.61836 -0.00355 0.00000 0.01816 0.01813 -0.60024 D7 1.13622 -0.00079 0.00000 0.00658 0.00638 1.14260 D8 0.00043 0.00213 0.00000 0.03806 0.03806 0.03849 D9 2.71468 -0.00202 0.00000 0.04606 0.04607 2.76076 D10 -1.81391 0.00074 0.00000 0.03448 0.03432 -1.77959 D11 -2.95058 -0.00061 0.00000 -0.01019 -0.01014 -2.96072 D12 0.61853 0.00355 0.00000 -0.01819 -0.01815 0.60038 D13 -1.13625 0.00078 0.00000 -0.00661 -0.00641 -1.14266 D14 -0.00042 -0.00214 0.00000 -0.03809 -0.03809 -0.03850 D15 -2.71450 0.00202 0.00000 -0.04608 -0.04610 -2.76059 D16 1.81391 -0.00074 0.00000 -0.03451 -0.03435 1.77956 D17 -0.58883 -0.00301 0.00000 0.01890 0.01882 -0.57000 D18 1.51509 -0.00251 0.00000 0.01677 0.01678 1.53187 D19 -2.76357 -0.00297 0.00000 0.01350 0.01354 -2.75004 D20 2.96139 0.00097 0.00000 0.01408 0.01396 2.97535 D21 -1.21788 0.00147 0.00000 0.01195 0.01191 -1.20596 D22 0.78665 0.00101 0.00000 0.00868 0.00867 0.79532 D23 1.18859 0.00059 0.00000 0.01618 0.01598 1.20457 D24 -2.99068 0.00109 0.00000 0.01405 0.01394 -2.97674 D25 -0.98616 0.00062 0.00000 0.01078 0.01070 -0.97546 D26 -1.00668 0.00050 0.00000 -0.00647 -0.00623 -1.01291 D27 0.99915 -0.00063 0.00000 -0.00378 -0.00368 0.99548 D28 -2.95446 -0.00331 0.00000 -0.04670 -0.04665 -3.00111 D29 1.12294 0.00034 0.00000 -0.01274 -0.01260 1.11034 D30 3.12878 -0.00079 0.00000 -0.01006 -0.01005 3.11873 D31 -0.82484 -0.00347 0.00000 -0.05298 -0.05302 -0.87786 D32 -3.12276 -0.00025 0.00000 -0.01042 -0.01030 -3.13306 D33 -1.11692 -0.00138 0.00000 -0.00774 -0.00775 -1.12467 D34 1.21265 -0.00406 0.00000 -0.05066 -0.05072 1.16193 D35 2.76286 0.00298 0.00000 -0.01347 -0.01351 2.74936 D36 -1.51581 0.00251 0.00000 -0.01674 -0.01675 -1.53256 D37 0.58816 0.00301 0.00000 -0.01889 -0.01881 0.56936 D38 -0.78719 -0.00100 0.00000 -0.00865 -0.00864 -0.79584 D39 1.21732 -0.00147 0.00000 -0.01192 -0.01189 1.20543 D40 -2.96189 -0.00097 0.00000 -0.01407 -0.01395 -2.97584 D41 0.98561 -0.00062 0.00000 -0.01075 -0.01066 0.97495 D42 2.99013 -0.00109 0.00000 -0.01402 -0.01391 2.97622 D43 -1.18908 -0.00059 0.00000 -0.01617 -0.01597 -1.20505 D44 1.00637 -0.00050 0.00000 0.00647 0.00623 1.01260 D45 2.95414 0.00331 0.00000 0.04671 0.04666 3.00079 D46 -0.99950 0.00063 0.00000 0.00378 0.00368 -0.99582 D47 -1.12324 -0.00034 0.00000 0.01274 0.01260 -1.11064 D48 0.82453 0.00347 0.00000 0.05298 0.05303 0.87756 D49 -3.12911 0.00079 0.00000 0.01006 0.01005 -3.11906 D50 3.12250 0.00025 0.00000 0.01042 0.01029 3.13280 D51 -1.21291 0.00406 0.00000 0.05066 0.05072 -1.16219 D52 1.11664 0.00138 0.00000 0.00773 0.00774 1.12438 D53 0.00043 0.00000 0.00000 -0.00001 -0.00001 0.00042 D54 -2.08779 -0.00132 0.00000 -0.00160 -0.00164 -2.08943 D55 2.18162 -0.00176 0.00000 -0.00416 -0.00423 2.17739 D56 -2.18070 0.00176 0.00000 0.00413 0.00421 -2.17650 D57 2.01427 0.00044 0.00000 0.00254 0.00257 2.01684 D58 0.00049 0.00000 0.00000 -0.00002 -0.00002 0.00047 D59 2.08871 0.00132 0.00000 0.00158 0.00162 2.09033 D60 0.00050 0.00000 0.00000 -0.00001 -0.00001 0.00049 D61 -2.01328 -0.00044 0.00000 -0.00257 -0.00261 -2.01589 D62 -2.17545 -0.00393 0.00000 -0.01703 -0.01730 -2.19275 D63 1.88903 0.00396 0.00000 0.05223 0.05245 1.94148 D64 -0.15259 -0.00084 0.00000 0.02008 0.02008 -0.13251 D65 2.17553 0.00393 0.00000 0.01702 0.01729 2.19283 D66 -1.88893 -0.00396 0.00000 -0.05224 -0.05246 -1.94139 D67 0.15267 0.00084 0.00000 -0.02008 -0.02009 0.13258 D68 -1.89197 -0.00059 0.00000 -0.01092 -0.01100 -1.90297 D69 2.77826 -0.00602 0.00000 -0.02784 -0.02793 2.75033 D70 0.09638 0.00019 0.00000 -0.01346 -0.01336 0.08302 D71 1.89181 0.00059 0.00000 0.01092 0.01101 1.90282 D72 -0.09660 -0.00019 0.00000 0.01348 0.01338 -0.08322 D73 -2.77822 0.00602 0.00000 0.02781 0.02790 -2.75032 D74 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D75 1.92014 0.00473 0.00000 0.01443 0.01438 1.93451 D76 -1.80783 -0.00091 0.00000 0.02787 0.02754 -1.78029 D77 -1.91980 -0.00473 0.00000 -0.01444 -0.01439 -1.93419 D78 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00012 D79 2.55535 -0.00564 0.00000 0.01343 0.01315 2.56850 D80 1.80787 0.00091 0.00000 -0.02782 -0.02749 1.78038 D81 -2.55539 0.00564 0.00000 -0.01339 -0.01311 -2.56850 D82 -0.00017 0.00000 0.00000 0.00005 0.00005 -0.00012 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190968 0.001800 NO RMS Displacement 0.039263 0.001200 NO Predicted change in Energy=-4.002872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656815 -0.704811 1.485581 2 6 0 -0.656627 0.704467 1.485712 3 6 0 -1.032080 1.362028 0.324968 4 6 0 -1.032375 -1.362085 0.324717 5 1 0 -0.180043 -1.248733 2.297047 6 1 0 -0.179691 1.248118 2.297261 7 1 0 -0.880280 2.436950 0.241014 8 1 0 -0.880817 -2.437029 0.240594 9 6 0 -2.098442 -0.776052 -0.574957 10 1 0 -2.001031 -1.169080 -1.598057 11 1 0 -3.076887 -1.135445 -0.217180 12 6 0 -2.098488 0.776387 -0.574559 13 1 0 -3.076785 1.135529 -0.216120 14 1 0 -2.001582 1.169945 -1.597497 15 6 0 2.441726 0.000042 0.278571 16 1 0 3.493564 0.000024 -0.037767 17 1 0 2.338621 0.000077 1.370542 18 8 0 1.789300 -1.150944 -0.264240 19 8 0 1.789313 1.150969 -0.264345 20 6 0 0.672466 -0.693674 -0.964200 21 1 0 0.320081 -1.380273 -1.716750 22 6 0 0.672408 0.693632 -0.964190 23 1 0 0.320035 1.380163 -1.716813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409279 0.000000 3 C 2.399932 1.385885 0.000000 4 C 1.385879 2.399945 2.724114 0.000000 5 H 1.087032 2.168038 3.380996 2.151605 0.000000 6 H 2.168042 1.087031 2.151623 3.381000 2.496851 7 H 3.386673 2.144946 1.088829 3.803000 4.278068 8 H 2.144935 3.386677 3.803004 1.088830 2.476314 9 C 2.515787 2.918412 2.553112 1.513059 3.485985 10 H 3.395775 3.850615 3.323161 2.161621 4.300485 11 H 2.990249 3.484649 3.273001 2.127216 3.837431 12 C 2.918313 2.515722 1.513061 2.553108 4.003457 13 H 3.484091 2.989851 2.127181 3.272643 4.515731 14 H 3.850777 3.395844 2.161644 3.323469 4.933101 15 C 3.399213 3.399000 3.731553 3.731876 3.536574 16 H 4.476944 4.476753 4.740051 4.740343 4.528371 17 H 3.079406 3.079114 3.782824 3.783233 2.960002 18 O 3.040458 3.533758 3.823922 2.890207 3.232347 19 O 3.534077 3.040507 2.889998 3.824180 4.024632 20 C 2.787211 3.118230 2.965357 2.239322 3.416226 21 H 3.415479 3.944092 3.676570 2.448888 4.046973 22 C 3.118310 2.787199 2.239188 2.965390 3.890389 23 H 3.944196 3.415641 2.448962 3.676517 4.824132 6 7 8 9 10 6 H 0.000000 7 H 2.476348 0.000000 8 H 4.278056 4.873979 0.000000 9 C 4.003562 3.531729 2.215080 0.000000 10 H 4.932913 4.200205 2.498642 1.100315 0.000000 11 H 4.516362 4.218653 2.593531 1.102054 1.750833 12 C 3.485924 2.215098 3.531748 1.552439 2.200429 13 H 3.837045 2.593704 4.218297 2.177168 2.894515 14 H 4.300528 2.498548 4.200590 2.200426 2.339025 15 C 3.536189 4.120153 4.120686 4.684438 4.962527 16 H 4.528012 5.014662 5.015169 5.671102 5.830256 17 H 2.959444 4.192315 4.192976 4.906615 5.386287 18 O 4.024141 4.500547 3.006393 3.918115 4.018209 19 O 3.232374 3.005971 4.500920 4.350233 4.639841 20 C 3.890226 3.696535 2.627453 2.799326 2.788436 21 H 4.823950 4.454761 2.527862 2.741902 2.333720 22 C 3.416225 2.627264 3.696627 3.160551 3.319452 23 H 4.047216 2.527972 4.454710 3.435422 3.449651 11 12 13 14 15 11 H 0.000000 12 C 2.177174 0.000000 13 H 2.270974 1.102055 0.000000 14 H 2.894197 1.100309 1.750842 0.000000 15 C 5.655987 4.684452 5.655795 4.962993 0.000000 16 H 6.670255 5.671149 6.670132 5.830789 1.098377 17 H 5.756562 4.906528 5.756159 5.386577 1.096828 18 O 4.866439 4.350379 5.376714 4.640570 1.430060 19 O 5.376785 3.918104 4.866361 4.018524 1.430047 20 C 3.848487 3.160868 4.238218 3.320342 2.270683 21 H 3.721296 3.435878 4.485515 3.450790 3.223035 22 C 4.238014 2.799380 3.848549 2.788938 2.270685 23 H 4.485115 2.741996 3.721600 2.334166 3.223022 16 17 18 19 20 16 H 0.000000 17 H 1.821326 0.000000 18 O 2.068945 2.073431 0.000000 19 O 2.068933 2.073438 2.301913 0.000000 20 C 3.049276 2.950997 1.395120 2.267124 0.000000 21 H 3.846453 3.938432 2.078697 3.267309 1.077926 22 C 3.049306 2.950976 2.267121 1.395140 1.387306 23 H 3.846462 3.938412 3.267295 2.078695 2.234151 21 22 23 21 H 0.000000 22 C 2.234180 0.000000 23 H 2.760436 1.077930 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700360 0.704808 1.465490 2 6 0 0.700167 -0.704471 1.465626 3 6 0 1.042119 -1.362034 0.294576 4 6 0 1.042422 1.362080 0.294316 5 1 0 0.247097 1.248732 2.290316 6 1 0 0.246737 -1.248119 2.290540 7 1 0 0.887964 -2.436955 0.215016 8 1 0 0.888517 2.437024 0.214582 9 6 0 2.082203 0.776040 -0.635609 10 1 0 1.955446 1.169070 -1.655488 11 1 0 3.070524 1.135427 -0.306085 12 6 0 2.082252 -0.776399 -0.635213 13 1 0 3.070439 -1.135546 -0.305023 14 1 0 1.955999 -1.169956 -1.654945 15 6 0 -2.431579 -0.000027 0.347983 16 1 0 -3.492069 -0.000003 0.061990 17 1 0 -2.297149 -0.000064 1.436542 18 8 0 -1.795007 1.150955 -0.213344 19 8 0 -1.795036 -1.150958 -0.213449 20 6 0 -0.698743 0.693678 -0.945098 21 1 0 -0.368116 1.380276 -1.707459 22 6 0 -0.698693 -0.693627 -0.945089 23 1 0 -0.368088 -1.380160 -1.707524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376466 1.0404525 0.9659806 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 653.9170418174 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000000 -0.013851 0.000003 Ang= -1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489122298 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002926147 0.004711575 0.004936567 2 6 -0.002926485 -0.004711087 0.004933778 3 6 0.004617596 -0.000727715 -0.006812937 4 6 0.004617228 0.000726888 -0.006811339 5 1 0.000907068 -0.000057001 -0.000292922 6 1 0.000908437 0.000056882 -0.000292565 7 1 -0.000907260 0.000172131 0.001929025 8 1 -0.000905939 -0.000172166 0.001927980 9 6 -0.004724373 -0.002880875 0.000218866 10 1 0.000432699 -0.000035723 0.001383576 11 1 0.001480135 0.000607134 -0.001112819 12 6 -0.004726105 0.002881115 0.000223985 13 1 0.001480076 -0.000605804 -0.001114456 14 1 0.000435195 0.000033947 0.001382620 15 6 -0.005965111 -0.000000077 -0.006585810 16 1 0.000466882 0.000000128 0.002491070 17 1 0.002965272 -0.000000072 -0.000671291 18 8 0.001790637 0.004432397 -0.000189889 19 8 0.001791890 -0.004431701 -0.000189058 20 6 0.000434834 -0.006640788 0.006959820 21 1 0.000159004 0.002435951 -0.004637218 22 6 0.000438157 0.006640735 0.006957599 23 1 0.000156311 -0.002435876 -0.004634581 ------------------------------------------------------------------- Cartesian Forces: Max 0.006959820 RMS 0.003211371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003892808 RMS 0.001175204 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 --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02882 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05490 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25893 0.26144 0.28657 Eigenvalues --- 0.29813 0.29991 0.30415 0.31515 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41544 0.41745 0.43867 Eigenvectors required to have negative eigenvalues: R8 R11 D81 D79 D69 1 0.55909 0.55901 -0.17959 0.17955 0.14573 D73 R24 D12 D6 D15 1 -0.14571 -0.12718 -0.11962 0.11961 -0.11607 RFO step: Lambda0=5.920882418D-04 Lambda=-2.36974371D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506306 RMS(Int)= 0.00048833 Iteration 2 RMS(Cart)= 0.00053767 RMS(Int)= 0.00009789 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66315 -0.00349 0.00000 0.00357 0.00347 2.66662 R2 2.61893 0.00389 0.00000 -0.00449 -0.00454 2.61439 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R4 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R5 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R6 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R7 2.85927 0.00122 0.00000 0.00297 0.00296 2.86223 R8 4.23145 0.00085 0.00000 0.11072 0.11075 4.34220 R9 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R10 2.85927 0.00122 0.00000 0.00297 0.00297 2.86223 R11 4.23171 0.00085 0.00000 0.11058 0.11062 4.34232 R12 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R13 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R14 2.93368 0.00109 0.00000 0.01024 0.01022 2.94391 R15 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R16 2.07928 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R17 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R18 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R19 2.70242 -0.00359 0.00000 -0.01190 -0.01185 2.69057 R20 2.70240 -0.00359 0.00000 -0.01188 -0.01184 2.69056 R21 2.63639 -0.00146 0.00000 -0.01138 -0.01139 2.62500 R22 2.63643 -0.00146 0.00000 -0.01140 -0.01142 2.62502 R23 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R24 2.62163 0.00190 0.00000 -0.00997 -0.00990 2.61172 R25 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 A1 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06817 A2 2.09468 0.00005 0.00000 -0.00332 -0.00350 2.09117 A3 2.10231 -0.00008 0.00000 -0.00573 -0.00589 2.09642 A4 2.06503 -0.00011 0.00000 0.00318 0.00312 2.06815 A5 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A6 2.10233 -0.00008 0.00000 -0.00573 -0.00589 2.09644 A7 2.08888 -0.00032 0.00000 -0.00970 -0.00980 2.07908 A8 2.10043 -0.00011 0.00000 0.00313 0.00319 2.10363 A9 1.70555 0.00112 0.00000 0.00239 0.00242 1.70797 A10 2.02032 -0.00020 0.00000 0.00406 0.00410 2.02442 A11 1.71547 0.00007 0.00000 0.01326 0.01335 1.72882 A12 1.64957 0.00032 0.00000 -0.00914 -0.00923 1.64034 A13 2.08888 -0.00032 0.00000 -0.00970 -0.00980 2.07907 A14 2.10053 -0.00011 0.00000 0.00310 0.00316 2.10369 A15 1.70546 0.00112 0.00000 0.00242 0.00245 1.70791 A16 2.02029 -0.00020 0.00000 0.00407 0.00410 2.02440 A17 1.71554 0.00007 0.00000 0.01325 0.01334 1.72888 A18 1.64943 0.00032 0.00000 -0.00910 -0.00918 1.64025 A19 1.93067 -0.00058 0.00000 -0.00581 -0.00578 1.92489 A20 1.88200 0.00060 0.00000 0.00302 0.00304 1.88504 A21 1.96837 -0.00044 0.00000 0.00027 0.00018 1.96856 A22 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83822 A23 1.93632 0.00054 0.00000 0.00176 0.00176 1.93808 A24 1.90287 0.00005 0.00000 0.00063 0.00067 1.90354 A25 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96856 A26 1.88195 0.00060 0.00000 0.00303 0.00305 1.88500 A27 1.93070 -0.00058 0.00000 -0.00582 -0.00579 1.92492 A28 1.90286 0.00005 0.00000 0.00064 0.00067 1.90353 A29 1.93632 0.00054 0.00000 0.00175 0.00175 1.93807 A30 1.83796 -0.00014 0.00000 0.00029 0.00028 1.83824 A31 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A32 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A33 1.90452 0.00032 0.00000 0.00997 0.00991 1.91442 A34 1.91243 0.00062 0.00000 0.00443 0.00447 1.91691 A35 1.91246 0.00062 0.00000 0.00442 0.00446 1.91692 A36 1.87079 0.00096 0.00000 0.00814 0.00775 1.87855 A37 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86420 A38 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A39 1.79553 0.00236 0.00000 0.01206 0.01206 1.80759 A40 1.53362 0.00094 0.00000 0.01025 0.00989 1.54351 A41 1.87387 -0.00034 0.00000 -0.00519 -0.00512 1.86875 A42 1.98581 0.00117 0.00000 0.02802 0.02796 2.01377 A43 1.90476 -0.00104 0.00000 0.00227 0.00214 1.90690 A44 2.26134 -0.00151 0.00000 -0.03792 -0.03788 2.22346 A45 1.79543 0.00236 0.00000 0.01206 0.01206 1.80749 A46 1.87395 -0.00033 0.00000 -0.00524 -0.00517 1.86878 A47 1.53381 0.00094 0.00000 0.01016 0.00980 1.54361 A48 1.90475 -0.00104 0.00000 0.00229 0.00216 1.90691 A49 1.98577 0.00117 0.00000 0.02804 0.02798 2.01376 A50 2.26127 -0.00151 0.00000 -0.03787 -0.03784 2.22344 D1 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 D2 -2.92315 0.00073 0.00000 0.03062 0.03068 -2.89247 D3 2.92323 -0.00073 0.00000 -0.03059 -0.03065 2.89259 D4 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 D5 2.96068 0.00040 0.00000 0.01790 0.01784 2.97852 D6 -0.60024 -0.00134 0.00000 0.01197 0.01196 -0.58828 D7 1.14260 -0.00029 0.00000 0.00344 0.00336 1.14596 D8 0.03849 0.00112 0.00000 0.04833 0.04828 0.08677 D9 2.76076 -0.00062 0.00000 0.04240 0.04241 2.80316 D10 -1.77959 0.00043 0.00000 0.03386 0.03380 -1.74579 D11 -2.96072 -0.00040 0.00000 -0.01791 -0.01784 -2.97856 D12 0.60038 0.00134 0.00000 -0.01204 -0.01203 0.58834 D13 -1.14266 0.00029 0.00000 -0.00345 -0.00337 -1.14603 D14 -0.03850 -0.00112 0.00000 -0.04833 -0.04828 -0.08679 D15 -2.76059 0.00062 0.00000 -0.04247 -0.04248 -2.80307 D16 1.77956 -0.00043 0.00000 -0.03387 -0.03381 1.74574 D17 -0.57000 -0.00117 0.00000 0.01234 0.01231 -0.55769 D18 1.53187 -0.00098 0.00000 0.01535 0.01534 1.54721 D19 -2.75004 -0.00111 0.00000 0.01433 0.01433 -2.73571 D20 2.97535 0.00053 0.00000 0.02115 0.02115 2.99650 D21 -1.20596 0.00072 0.00000 0.02416 0.02417 -1.18179 D22 0.79532 0.00059 0.00000 0.02315 0.02316 0.81849 D23 1.20457 0.00033 0.00000 0.01016 0.01011 1.21468 D24 -2.97674 0.00052 0.00000 0.01317 0.01314 -2.96360 D25 -0.97546 0.00039 0.00000 0.01216 0.01213 -0.96333 D26 -1.01291 -0.00004 0.00000 -0.00864 -0.00847 -1.02138 D27 0.99548 -0.00027 0.00000 -0.00271 -0.00267 0.99280 D28 -3.00111 -0.00161 0.00000 -0.04056 -0.04056 -3.04167 D29 1.11034 -0.00007 0.00000 -0.01482 -0.01467 1.09567 D30 3.11873 -0.00030 0.00000 -0.00889 -0.00887 3.10986 D31 -0.87786 -0.00164 0.00000 -0.04675 -0.04676 -0.92462 D32 -3.13306 -0.00020 0.00000 -0.01037 -0.01025 3.13988 D33 -1.12467 -0.00043 0.00000 -0.00444 -0.00445 -1.12912 D34 1.16193 -0.00176 0.00000 -0.04229 -0.04234 1.11959 D35 2.74936 0.00111 0.00000 -0.01416 -0.01416 2.73520 D36 -1.53256 0.00098 0.00000 -0.01518 -0.01517 -1.54773 D37 0.56936 0.00117 0.00000 -0.01218 -0.01216 0.55720 D38 -0.79584 -0.00059 0.00000 -0.02304 -0.02306 -0.81889 D39 1.20543 -0.00072 0.00000 -0.02406 -0.02407 1.18137 D40 -2.97584 -0.00053 0.00000 -0.02106 -0.02105 -2.99689 D41 0.97495 -0.00039 0.00000 -0.01204 -0.01201 0.96294 D42 2.97622 -0.00052 0.00000 -0.01306 -0.01302 2.96320 D43 -1.20505 -0.00033 0.00000 -0.01006 -0.01001 -1.21506 D44 1.01260 0.00004 0.00000 0.00869 0.00851 1.02111 D45 3.00079 0.00161 0.00000 0.04061 0.04061 3.04140 D46 -0.99582 0.00027 0.00000 0.00276 0.00272 -0.99310 D47 -1.11064 0.00007 0.00000 0.01487 0.01471 -1.09593 D48 0.87756 0.00164 0.00000 0.04679 0.04680 0.92436 D49 -3.11906 0.00031 0.00000 0.00893 0.00891 -3.11015 D50 3.13280 0.00020 0.00000 0.01040 0.01028 -3.14011 D51 -1.16219 0.00176 0.00000 0.04233 0.04237 -1.11982 D52 1.12438 0.00043 0.00000 0.00447 0.00448 1.12886 D53 0.00042 0.00000 0.00000 -0.00009 -0.00009 0.00032 D54 -2.08943 -0.00051 0.00000 -0.00451 -0.00451 -2.09394 D55 2.17739 -0.00068 0.00000 -0.00622 -0.00624 2.17114 D56 -2.17650 0.00068 0.00000 0.00602 0.00604 -2.17046 D57 2.01684 0.00017 0.00000 0.00161 0.00162 2.01846 D58 0.00047 0.00000 0.00000 -0.00011 -0.00011 0.00036 D59 2.09033 0.00051 0.00000 0.00430 0.00431 2.09464 D60 0.00049 0.00000 0.00000 -0.00011 -0.00011 0.00038 D61 -2.01589 -0.00017 0.00000 -0.00183 -0.00184 -2.01773 D62 -2.19275 -0.00124 0.00000 0.02874 0.02870 -2.16405 D63 1.94148 0.00147 0.00000 0.06284 0.06282 2.00430 D64 -0.13251 -0.00015 0.00000 0.05043 0.05043 -0.08208 D65 2.19283 0.00124 0.00000 -0.02877 -0.02873 2.16410 D66 -1.94139 -0.00147 0.00000 -0.06287 -0.06286 -2.00425 D67 0.13258 0.00015 0.00000 -0.05046 -0.05046 0.08213 D68 -1.90297 -0.00032 0.00000 -0.03271 -0.03268 -1.93565 D69 2.75033 -0.00275 0.00000 -0.05684 -0.05711 2.69322 D70 0.08302 0.00001 0.00000 -0.03188 -0.03177 0.05125 D71 1.90282 0.00032 0.00000 0.03273 0.03270 1.93552 D72 -0.08322 -0.00001 0.00000 0.03195 0.03185 -0.05137 D73 -2.75032 0.00275 0.00000 0.05677 0.05703 -2.69329 D74 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00017 D75 1.93451 0.00208 0.00000 0.01242 0.01239 1.94690 D76 -1.78029 -0.00026 0.00000 0.00941 0.00936 -1.77093 D77 -1.93419 -0.00208 0.00000 -0.01250 -0.01247 -1.94665 D78 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00007 D79 2.56850 -0.00234 0.00000 -0.00306 -0.00307 2.56543 D80 1.78038 0.00026 0.00000 -0.00930 -0.00925 1.77112 D81 -2.56850 0.00234 0.00000 0.00315 0.00316 -2.56533 D82 -0.00012 0.00000 0.00000 0.00014 0.00014 0.00002 Item Value Threshold Converged? Maximum Force 0.003893 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217559 0.001800 NO RMS Displacement 0.035038 0.001200 NO Predicted change in Energy=-9.738361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706039 -0.705726 1.509586 2 6 0 -0.705871 0.705388 1.509721 3 6 0 -1.065477 1.365603 0.348339 4 6 0 -1.065719 -1.365652 0.348062 5 1 0 -0.213482 -1.246553 2.314233 6 1 0 -0.213152 1.245945 2.314450 7 1 0 -0.923173 2.443249 0.285653 8 1 0 -0.923627 -2.443316 0.285190 9 6 0 -2.110382 -0.778763 -0.578406 10 1 0 -1.981971 -1.172905 -1.595460 11 1 0 -3.095565 -1.137742 -0.250152 12 6 0 -2.110414 0.779084 -0.578053 13 1 0 -3.095491 1.137867 -0.249265 14 1 0 -1.982385 1.173684 -1.594974 15 6 0 2.486553 0.000021 0.242058 16 1 0 3.530011 0.000006 -0.105381 17 1 0 2.453749 0.000042 1.338776 18 8 0 1.813363 -1.149168 -0.261279 19 8 0 1.813381 1.149187 -0.261340 20 6 0 0.701485 -0.691040 -0.956561 21 1 0 0.339191 -1.347144 -1.734665 22 6 0 0.701461 0.691025 -0.956550 23 1 0 0.339125 1.347115 -1.734647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411114 0.000000 3 C 2.401686 1.383477 0.000000 4 C 1.383477 2.401697 2.731255 0.000000 5 H 1.087457 2.167893 3.378461 2.146234 0.000000 6 H 2.167894 1.087457 2.146245 3.378460 2.492498 7 H 3.385440 2.136755 1.088807 3.812078 4.270063 8 H 2.136751 3.385443 3.812082 1.088808 2.460398 9 C 2.517385 2.921580 2.559100 1.514629 3.490619 10 H 3.389332 3.846890 3.326009 2.157301 4.291699 11 H 2.998859 3.493554 3.278137 2.128398 3.859315 12 C 2.921502 2.517335 1.514629 2.559095 4.008351 13 H 3.493119 2.998558 2.128368 3.277862 4.534640 14 H 3.847017 3.389384 2.157317 3.326243 4.926303 15 C 3.506757 3.506577 3.806971 3.807221 3.624644 16 H 4.588060 4.587899 4.815519 4.815741 4.628410 17 H 3.242151 3.241903 3.902650 3.902984 3.101554 18 O 3.111268 3.594769 3.870844 2.950810 3.278849 19 O 3.595047 3.111310 2.950656 3.871047 4.059719 20 C 2.839581 3.164366 3.009103 2.297858 3.441490 21 H 3.468297 3.978830 3.697431 2.512343 4.087682 22 C 3.164458 2.839592 2.297795 3.009129 3.910160 23 H 3.978891 3.468394 2.512386 3.697346 4.840033 6 7 8 9 10 6 H 0.000000 7 H 2.460423 0.000000 8 H 4.270048 4.886564 0.000000 9 C 4.008434 3.540823 2.219216 0.000000 10 H 4.926150 4.211437 2.504173 1.098288 0.000000 11 H 4.535135 4.222543 2.590064 1.098727 1.746763 12 C 3.490578 2.219228 3.540835 1.557848 2.204966 13 H 3.859040 2.590198 4.222263 2.179965 2.896866 14 H 4.291737 2.504093 4.211730 2.204959 2.346588 15 C 3.624299 4.194936 4.195364 4.734077 4.971915 16 H 4.628089 5.094427 5.094826 5.713516 5.829065 17 H 3.101060 4.299061 4.299616 5.011329 5.446206 18 O 4.059275 4.548981 3.076453 3.953928 4.023079 19 O 3.278855 3.076121 4.549284 4.383315 4.645071 20 C 3.909985 3.742509 2.693214 2.838537 2.800236 21 H 4.839889 4.476865 2.622235 2.767743 2.331851 22 C 3.441495 2.693101 3.742582 3.195268 3.329152 23 H 4.087840 2.622311 4.476790 3.443304 3.428901 11 12 13 14 15 11 H 0.000000 12 C 2.179969 0.000000 13 H 2.275609 1.098728 0.000000 14 H 2.896619 1.098284 1.746774 0.000000 15 C 5.718113 4.734092 5.717981 4.972281 0.000000 16 H 6.724112 5.713561 6.724039 5.829487 1.099781 17 H 5.883377 5.011260 5.883076 5.446431 1.097209 18 O 4.908955 4.383439 5.415489 4.645653 1.423787 19 O 5.415526 3.953916 4.908900 4.023310 1.423781 20 C 3.887949 3.195514 4.273429 3.329854 2.258478 21 H 3.747690 3.443713 4.492074 3.429840 3.214569 22 C 4.273265 2.838602 3.888029 2.800639 2.258473 23 H 4.491696 2.767781 3.747897 2.332166 3.214572 16 17 18 19 20 16 H 0.000000 17 H 1.801092 0.000000 18 O 2.071662 2.071462 0.000000 19 O 2.071655 2.071467 2.298356 0.000000 20 C 3.033580 2.969275 1.389090 2.259664 0.000000 21 H 3.827625 3.966397 2.093620 3.252014 1.080359 22 C 3.033593 2.969257 2.259654 1.389099 1.382065 23 H 3.827657 3.966380 3.252018 2.093619 2.211515 21 22 23 21 H 0.000000 22 C 2.211524 0.000000 23 H 2.694259 1.080360 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771951 0.705709 1.471720 2 6 0 0.771787 -0.705405 1.471847 3 6 0 1.079631 -1.365608 0.295678 4 6 0 1.079865 1.365647 0.295421 5 1 0 0.315495 1.246527 2.297387 6 1 0 0.315171 -1.245971 2.297591 7 1 0 0.934690 -2.443252 0.239340 8 1 0 0.935131 2.443312 0.238912 9 6 0 2.082494 0.778768 -0.676388 10 1 0 1.909189 1.172921 -1.686756 11 1 0 3.081242 1.137741 -0.392061 12 6 0 2.082538 -0.779079 -0.676054 13 1 0 3.081203 -1.137868 -0.391197 14 1 0 1.909620 -1.173668 -1.686315 15 6 0 -2.473619 -0.000020 0.346746 16 1 0 -3.531434 -0.000001 0.045836 17 1 0 -2.392301 -0.000054 1.440937 18 8 0 -1.823368 1.149174 -0.185884 19 8 0 -1.823392 -1.149182 -0.185969 20 6 0 -0.743357 0.691052 -0.929706 21 1 0 -0.415859 1.347165 -1.723077 22 6 0 -0.743335 -0.691013 -0.929711 23 1 0 -0.415797 -1.347094 -1.723092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282078 1.0116665 0.9432020 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 650.1579473842 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000004 -0.008542 -0.000002 Ang= -0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149251 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393472 0.000459028 0.000593703 2 6 -0.000393058 -0.000459721 0.000594196 3 6 0.000537185 -0.000002381 -0.000936090 4 6 0.000536721 0.000003243 -0.000935038 5 1 -0.000031347 0.000000533 0.000052857 6 1 -0.000031495 -0.000000534 0.000052924 7 1 -0.000220930 0.000046445 0.000261501 8 1 -0.000220226 -0.000046293 0.000261086 9 6 -0.000501368 -0.000109482 0.000202701 10 1 0.000090210 0.000019435 0.000022702 11 1 -0.000050002 -0.000021798 -0.000074749 12 6 -0.000502238 0.000109110 0.000203061 13 1 -0.000050188 0.000022226 -0.000075752 14 1 0.000091113 -0.000019795 0.000022714 15 6 0.000492223 0.000000261 0.000082307 16 1 0.000063367 0.000000044 -0.000240782 17 1 0.000191631 0.000000018 -0.000208430 18 8 0.000623799 0.000156838 0.000094399 19 8 0.000625002 -0.000157387 0.000094368 20 6 -0.000667324 -0.001224881 0.000489488 21 1 0.000239531 0.000254972 -0.000524056 22 6 -0.000668616 0.001224979 0.000491005 23 1 0.000239484 -0.000254859 -0.000524115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224979 RMS 0.000400387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850691 RMS 0.000235620 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 --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07199 0.07241 0.07503 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31515 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38793 0.39115 Eigenvalues --- 0.41539 0.41739 0.43852 Eigenvectors required to have negative eigenvalues: R8 R11 D81 D79 D69 1 0.56212 0.56209 -0.17461 0.17455 0.15434 D73 R24 D12 D6 D37 1 -0.15429 -0.12449 -0.11763 0.11762 -0.11194 RFO step: Lambda0=7.354208635D-06 Lambda=-1.89368372D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396716 RMS(Int)= 0.00047508 Iteration 2 RMS(Cart)= 0.00056945 RMS(Int)= 0.00011886 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R2 2.61439 0.00051 0.00000 -0.00036 -0.00039 2.61401 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61400 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R6 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R7 2.86223 0.00019 0.00000 0.00063 0.00066 2.86289 R8 4.34220 0.00050 0.00000 0.02144 0.02144 4.36364 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86223 0.00019 0.00000 0.00064 0.00067 2.86290 R11 4.34232 0.00050 0.00000 0.02123 0.02123 4.36355 R12 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R13 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R14 2.94391 0.00000 0.00000 0.00065 0.00072 2.94462 R15 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R16 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R17 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R18 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R19 2.69057 0.00007 0.00000 -0.00003 -0.00005 2.69052 R20 2.69056 0.00007 0.00000 -0.00001 -0.00003 2.69053 R21 2.62500 0.00072 0.00000 0.00077 0.00077 2.62577 R22 2.62502 0.00072 0.00000 0.00073 0.00074 2.62575 R23 2.04158 0.00014 0.00000 0.00088 0.00088 2.04247 R24 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R25 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 A1 2.06817 0.00000 0.00000 0.00064 0.00066 2.06883 A2 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A3 2.09642 0.00003 0.00000 0.00036 0.00035 2.09677 A4 2.06815 0.00000 0.00000 0.00067 0.00068 2.06884 A5 2.09117 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A6 2.09644 0.00003 0.00000 0.00034 0.00033 2.09677 A7 2.07908 -0.00001 0.00000 -0.00176 -0.00180 2.07729 A8 2.10363 -0.00013 0.00000 0.00027 0.00027 2.10389 A9 1.70797 0.00034 0.00000 -0.00030 -0.00027 1.70770 A10 2.02442 0.00000 0.00000 -0.00024 -0.00021 2.02420 A11 1.72882 -0.00001 0.00000 0.00572 0.00573 1.73455 A12 1.64034 -0.00002 0.00000 -0.00107 -0.00111 1.63923 A13 2.07907 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A14 2.10369 -0.00013 0.00000 0.00018 0.00018 2.10387 A15 1.70791 0.00034 0.00000 -0.00022 -0.00019 1.70772 A16 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A17 1.72888 -0.00001 0.00000 0.00567 0.00568 1.73457 A18 1.64025 -0.00002 0.00000 -0.00095 -0.00099 1.63926 A19 1.92489 -0.00007 0.00000 -0.00135 -0.00134 1.92355 A20 1.88504 0.00007 0.00000 0.00079 0.00080 1.88584 A21 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A22 1.83822 0.00000 0.00000 -0.00002 -0.00002 1.83820 A23 1.93808 0.00002 0.00000 -0.00107 -0.00106 1.93702 A24 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A25 1.96856 0.00000 0.00000 0.00043 0.00041 1.96897 A26 1.88500 0.00007 0.00000 0.00085 0.00085 1.88585 A27 1.92492 -0.00007 0.00000 -0.00138 -0.00137 1.92355 A28 1.90353 -0.00002 0.00000 0.00128 0.00127 1.90480 A29 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93703 A30 1.83824 0.00000 0.00000 -0.00005 -0.00005 1.83819 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A33 1.91442 -0.00002 0.00000 0.00094 0.00109 1.91551 A34 1.91691 0.00009 0.00000 -0.00179 -0.00162 1.91528 A35 1.91692 0.00009 0.00000 -0.00181 -0.00165 1.91527 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86420 0.00037 0.00000 0.00223 0.00141 1.86561 A38 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A39 1.80759 0.00078 0.00000 0.00150 0.00162 1.80921 A40 1.54351 -0.00001 0.00000 0.00368 0.00364 1.54715 A41 1.86875 -0.00012 0.00000 -0.00113 -0.00112 1.86763 A42 2.01377 0.00004 0.00000 0.00357 0.00367 2.01744 A43 1.90690 -0.00029 0.00000 0.00029 0.00008 1.90698 A44 2.22346 -0.00006 0.00000 -0.00602 -0.00595 2.21750 A45 1.80749 0.00078 0.00000 0.00157 0.00169 1.80918 A46 1.86878 -0.00012 0.00000 -0.00118 -0.00117 1.86761 A47 1.54361 -0.00001 0.00000 0.00355 0.00352 1.54713 A48 1.90691 -0.00029 0.00000 0.00030 0.00009 1.90699 A49 2.01376 0.00004 0.00000 0.00360 0.00370 2.01746 A50 2.22344 -0.00006 0.00000 -0.00598 -0.00592 2.21752 D1 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D2 -2.89247 0.00002 0.00000 -0.00250 -0.00249 -2.89496 D3 2.89259 -0.00002 0.00000 0.00243 0.00241 2.89500 D4 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 D5 2.97852 0.00011 0.00000 0.00739 0.00737 2.98589 D6 -0.58828 -0.00023 0.00000 0.00254 0.00254 -0.58574 D7 1.14596 -0.00008 0.00000 0.00133 0.00129 1.14725 D8 0.08677 0.00014 0.00000 0.00503 0.00502 0.09179 D9 2.80316 -0.00020 0.00000 0.00018 0.00019 2.80336 D10 -1.74579 -0.00005 0.00000 -0.00103 -0.00105 -1.74684 D11 -2.97856 -0.00011 0.00000 -0.00733 -0.00731 -2.98587 D12 0.58834 0.00023 0.00000 -0.00266 -0.00266 0.58569 D13 -1.14603 0.00008 0.00000 -0.00127 -0.00123 -1.14726 D14 -0.08679 -0.00014 0.00000 -0.00499 -0.00498 -0.09177 D15 -2.80307 0.00020 0.00000 -0.00032 -0.00033 -2.80340 D16 1.74574 0.00005 0.00000 0.00107 0.00109 1.74684 D17 -0.55769 -0.00022 0.00000 0.00282 0.00283 -0.55486 D18 1.54721 -0.00020 0.00000 0.00526 0.00526 1.55247 D19 -2.73571 -0.00020 0.00000 0.00496 0.00495 -2.73075 D20 2.99650 0.00011 0.00000 0.00771 0.00772 3.00422 D21 -1.18179 0.00014 0.00000 0.01015 0.01016 -1.17163 D22 0.81849 0.00014 0.00000 0.00985 0.00985 0.82833 D23 1.21468 0.00014 0.00000 0.00186 0.00188 1.21656 D24 -2.96360 0.00016 0.00000 0.00431 0.00431 -2.95929 D25 -0.96333 0.00016 0.00000 0.00400 0.00400 -0.95933 D26 -1.02138 -0.00009 0.00000 -0.00060 -0.00046 -1.02183 D27 0.99280 -0.00011 0.00000 -0.00004 -0.00008 0.99273 D28 -3.04167 -0.00020 0.00000 -0.00535 -0.00533 -3.04700 D29 1.09567 -0.00001 0.00000 -0.00104 -0.00092 1.09476 D30 3.10986 -0.00003 0.00000 -0.00048 -0.00054 3.10932 D31 -0.92462 -0.00012 0.00000 -0.00580 -0.00580 -0.93041 D32 3.13988 -0.00001 0.00000 -0.00061 -0.00046 3.13943 D33 -1.12912 -0.00003 0.00000 -0.00005 -0.00008 -1.12920 D34 1.11959 -0.00012 0.00000 -0.00536 -0.00533 1.11426 D35 2.73520 0.00020 0.00000 -0.00437 -0.00437 2.73083 D36 -1.54773 0.00020 0.00000 -0.00467 -0.00466 -1.55239 D37 0.55720 0.00022 0.00000 -0.00226 -0.00226 0.55494 D38 -0.81889 -0.00014 0.00000 -0.00943 -0.00943 -0.82832 D39 1.18137 -0.00013 0.00000 -0.00972 -0.00973 1.17164 D40 -2.99689 -0.00011 0.00000 -0.00732 -0.00733 -3.00422 D41 0.96294 -0.00016 0.00000 -0.00357 -0.00357 0.95937 D42 2.96320 -0.00016 0.00000 -0.00386 -0.00387 2.95933 D43 -1.21506 -0.00014 0.00000 -0.00145 -0.00147 -1.21653 D44 1.02111 0.00009 0.00000 0.00088 0.00073 1.02184 D45 3.04140 0.00020 0.00000 0.00563 0.00561 3.04701 D46 -0.99310 0.00011 0.00000 0.00033 0.00037 -0.99273 D47 -1.09593 0.00001 0.00000 0.00130 0.00118 -1.09476 D48 0.92436 0.00012 0.00000 0.00605 0.00605 0.93041 D49 -3.11015 0.00003 0.00000 0.00076 0.00082 -3.10933 D50 -3.14011 0.00001 0.00000 0.00084 0.00068 -3.13943 D51 -1.11982 0.00012 0.00000 0.00559 0.00556 -1.11426 D52 1.12886 0.00003 0.00000 0.00029 0.00032 1.12918 D53 0.00032 0.00000 0.00000 -0.00037 -0.00037 -0.00004 D54 -2.09394 -0.00007 0.00000 -0.00258 -0.00258 -2.09651 D55 2.17114 -0.00007 0.00000 -0.00268 -0.00268 2.16847 D56 -2.17046 0.00007 0.00000 0.00191 0.00191 -2.16855 D57 2.01846 0.00000 0.00000 -0.00031 -0.00030 2.01816 D58 0.00036 0.00000 0.00000 -0.00041 -0.00041 -0.00005 D59 2.09464 0.00007 0.00000 0.00179 0.00178 2.09642 D60 0.00038 0.00000 0.00000 -0.00043 -0.00043 -0.00005 D61 -2.01773 0.00000 0.00000 -0.00053 -0.00053 -2.01826 D62 -2.16405 0.00022 0.00000 0.06455 0.06465 -2.09941 D63 2.00430 0.00016 0.00000 0.06482 0.06473 2.06903 D64 -0.08208 0.00009 0.00000 0.06711 0.06710 -0.01498 D65 2.16410 -0.00022 0.00000 -0.06463 -0.06472 2.09938 D66 -2.00425 -0.00016 0.00000 -0.06491 -0.06481 -2.06906 D67 0.08213 -0.00009 0.00000 -0.06718 -0.06717 0.01495 D68 -1.93565 -0.00019 0.00000 -0.04143 -0.04141 -1.97706 D69 2.69322 -0.00058 0.00000 -0.04738 -0.04743 2.64579 D70 0.05125 -0.00006 0.00000 -0.04186 -0.04186 0.00939 D71 1.93552 0.00019 0.00000 0.04159 0.04158 1.97709 D72 -0.05137 0.00006 0.00000 0.04205 0.04205 -0.00932 D73 -2.69329 0.00058 0.00000 0.04744 0.04750 -2.64580 D74 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D75 1.94690 0.00071 0.00000 0.00119 0.00124 1.94814 D76 -1.77093 0.00014 0.00000 -0.00115 -0.00114 -1.77207 D77 -1.94665 -0.00071 0.00000 -0.00149 -0.00153 -1.94818 D78 0.00007 0.00000 0.00000 -0.00012 -0.00012 -0.00005 D79 2.56543 -0.00058 0.00000 -0.00246 -0.00250 2.56293 D80 1.77112 -0.00014 0.00000 0.00100 0.00099 1.77211 D81 -2.56533 0.00058 0.00000 0.00236 0.00240 -2.56293 D82 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178972 0.001800 NO RMS Displacement 0.023925 0.001200 NO Predicted change in Energy=-9.476128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729076 -0.705889 1.517805 2 6 0 -0.729043 0.705601 1.517955 3 6 0 -1.079228 1.366528 0.354346 4 6 0 -1.079270 -1.366543 0.354042 5 1 0 -0.244737 -1.246233 2.327754 6 1 0 -0.244664 1.245746 2.328013 7 1 0 -0.942025 2.445250 0.297821 8 1 0 -0.942138 -2.445262 0.297290 9 6 0 -2.114524 -0.778994 -0.583087 10 1 0 -1.973473 -1.172201 -1.598857 11 1 0 -3.103306 -1.139219 -0.267024 12 6 0 -2.114477 0.779232 -0.582937 13 1 0 -3.103256 1.139452 -0.266855 14 1 0 -1.973356 1.172629 -1.598625 15 6 0 2.517607 -0.000089 0.222854 16 1 0 3.540083 -0.000058 -0.185133 17 1 0 2.548456 -0.000210 1.319476 18 8 0 1.815521 -1.149562 -0.238537 19 8 0 1.815554 1.149519 -0.238270 20 6 0 0.708438 -0.691077 -0.942007 21 1 0 0.351966 -1.342253 -1.727553 22 6 0 0.708486 0.691235 -0.941872 23 1 0 0.352031 1.342603 -1.727265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402323 1.383271 0.000000 4 C 1.383273 2.402319 2.733071 0.000000 5 H 1.087462 2.167944 3.378940 2.146267 0.000000 6 H 2.167942 1.087462 2.146263 3.378933 2.491979 7 H 3.385762 2.135525 1.088881 3.814677 4.270115 8 H 2.135527 3.385760 3.814682 1.088881 2.459030 9 C 2.517649 2.921978 2.560055 1.514983 3.491047 10 H 3.388149 3.845681 3.325631 2.156660 4.290954 11 H 3.001726 3.496660 3.280512 2.129348 3.862091 12 C 2.921992 2.517656 1.514977 2.560065 4.008810 13 H 3.496716 3.001776 2.129353 3.280555 4.538129 14 H 3.845672 3.388141 2.156654 3.325612 4.924984 15 C 3.565950 3.565953 3.849955 3.849927 3.689719 16 H 4.650152 4.650151 4.847333 4.847310 4.710883 17 H 3.358502 3.358507 3.994940 3.994913 3.220423 18 O 3.123549 3.605787 3.880952 2.962777 3.292394 19 O 3.605756 3.123518 2.962777 3.880903 4.070492 20 C 2.849094 3.173086 3.018281 2.309090 3.450808 21 H 3.479362 3.986930 3.704067 2.526275 4.100097 22 C 3.173097 2.849113 2.309139 3.018263 3.918274 23 H 3.986927 3.479360 2.526298 3.704043 4.847822 6 7 8 9 10 6 H 0.000000 7 H 2.459024 0.000000 8 H 4.270111 4.890512 0.000000 9 C 4.008796 3.542104 2.219460 0.000000 10 H 4.924993 4.212746 2.505935 1.098316 0.000000 11 H 4.538073 4.223577 2.587441 1.098794 1.746824 12 C 3.491055 2.219458 3.542110 1.558226 2.204556 13 H 3.862147 2.587448 4.223608 2.181290 2.897306 14 H 4.290944 2.505936 4.212724 2.204559 2.344830 15 C 3.689708 4.237258 4.237246 4.765802 4.986209 16 H 4.710865 5.128555 5.128554 5.721861 5.811354 17 H 3.220416 4.382638 4.382624 5.096041 5.508001 18 O 4.070509 4.562282 3.093644 3.962485 4.025849 19 O 3.292350 3.093631 4.562252 4.391306 4.647398 20 C 3.918254 3.754697 2.708768 2.847045 2.802781 21 H 4.847816 4.485725 2.644111 2.776803 2.335197 22 C 3.450815 2.708800 3.754689 3.203074 3.331204 23 H 4.100086 2.644123 4.485713 3.448798 3.427637 11 12 13 14 15 11 H 0.000000 12 C 2.181292 0.000000 13 H 2.278670 1.098795 0.000000 14 H 2.897342 1.098316 1.746822 0.000000 15 C 5.756063 4.765799 5.756081 4.986161 0.000000 16 H 6.740847 5.721852 6.740854 5.811296 1.100868 17 H 5.979694 5.096043 5.979726 5.507962 1.097056 18 O 4.918921 4.391326 5.425380 4.647365 1.423761 19 O 5.425342 3.962455 4.918903 4.025784 1.423767 20 C 3.896900 3.203060 4.282018 3.331151 2.259968 21 H 3.756764 3.448794 4.497894 3.427590 3.208659 22 C 4.282025 2.847050 3.896912 2.802738 2.259964 23 H 4.497899 2.776785 3.756738 2.335137 3.208661 16 17 18 19 20 16 H 0.000000 17 H 1.801991 0.000000 18 O 2.073241 2.070171 0.000000 19 O 2.073247 2.070168 2.299081 0.000000 20 C 3.011408 2.996209 1.389500 2.260253 0.000000 21 H 3.787432 3.988738 2.096734 3.250997 1.080826 22 C 3.011393 2.996211 2.260252 1.389489 1.382312 23 H 3.787425 3.988742 3.250999 2.096732 2.208961 21 22 23 21 H 0.000000 22 C 2.208952 0.000000 23 H 2.684855 1.080825 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795381 0.705741 1.472219 2 6 0 0.795389 -0.705749 1.472211 3 6 0 1.091991 -1.366535 0.293726 4 6 0 1.091952 1.366536 0.293728 5 1 0 0.348589 1.245980 2.303539 6 1 0 0.348589 -1.245999 2.303519 7 1 0 0.952373 -2.445255 0.243415 8 1 0 0.952341 2.445257 0.243431 9 6 0 2.083265 0.779122 -0.689846 10 1 0 1.895883 1.172439 -1.698056 11 1 0 3.085463 1.139341 -0.419308 12 6 0 2.083263 -0.779104 -0.689870 13 1 0 3.085476 -1.139329 -0.419394 14 1 0 1.895834 -1.172392 -1.698083 15 6 0 -2.507127 -0.000010 0.327072 16 1 0 -3.547197 -0.000026 -0.033711 17 1 0 -2.487776 -0.000013 1.423957 18 8 0 -1.826912 1.149535 -0.165824 19 8 0 -1.826876 -1.149546 -0.165816 20 6 0 -0.753159 0.691162 -0.919256 21 1 0 -0.433013 1.342435 -1.720214 22 6 0 -0.753166 -0.691150 -0.919276 23 1 0 -0.432999 -1.342420 -1.720227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294184 1.0021315 0.9342812 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 648.8481194696 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000042 -0.002196 -0.000014 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276920 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113393 -0.000066678 -0.000098910 2 6 -0.000114719 0.000066486 -0.000098608 3 6 -0.000051979 0.000023907 0.000090261 4 6 -0.000054838 -0.000022370 0.000090644 5 1 0.000005901 -0.000015783 -0.000026858 6 1 0.000005031 0.000016163 -0.000026463 7 1 0.000002306 -0.000012694 -0.000034451 8 1 0.000002916 0.000012814 -0.000034773 9 6 0.000070239 0.000079173 -0.000036140 10 1 -0.000024699 0.000015074 0.000009508 11 1 0.000041808 0.000015473 0.000016405 12 6 0.000068217 -0.000080526 -0.000036083 13 1 0.000042001 -0.000015309 0.000016572 14 1 -0.000024891 -0.000015325 0.000009851 15 6 0.000012785 0.000001234 0.000306166 16 1 -0.000007690 0.000000038 -0.000180958 17 1 0.000162768 -0.000000025 -0.000376639 18 8 -0.000057872 0.000158124 0.000188362 19 8 -0.000052110 -0.000159214 0.000187802 20 6 0.000094703 0.000197359 -0.000089473 21 1 -0.000048121 -0.000072423 0.000104963 22 6 0.000090029 -0.000198065 -0.000085834 23 1 -0.000048394 0.000072569 0.000104656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376639 RMS 0.000099536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371515 RMS 0.000069769 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 --- -0.03891 0.00022 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02831 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14568 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38793 0.39111 Eigenvalues --- 0.41537 0.41725 0.43842 Eigenvectors required to have negative eigenvalues: R8 R11 D81 D79 D69 1 0.56187 0.56186 -0.17438 0.17433 0.15275 D73 R24 D12 D6 D37 1 -0.15271 -0.12458 -0.11760 0.11760 -0.11190 RFO step: Lambda0=2.225635200D-07 Lambda=-1.56554861D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03944470 RMS(Int)= 0.00176140 Iteration 2 RMS(Cart)= 0.00212398 RMS(Int)= 0.00049922 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R2 2.61401 -0.00015 0.00000 -0.00006 -0.00014 2.61386 R3 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R4 2.61400 -0.00015 0.00000 0.00005 -0.00002 2.61398 R5 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R6 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R7 2.86289 -0.00005 0.00000 -0.00009 0.00003 2.86292 R8 4.36364 0.00002 0.00000 -0.00413 -0.00417 4.35948 R9 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R10 2.86290 -0.00005 0.00000 -0.00019 -0.00008 2.86283 R11 4.36355 0.00002 0.00000 -0.00190 -0.00194 4.36160 R12 2.07552 -0.00002 0.00000 0.00009 0.00009 2.07561 R13 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R15 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 R16 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07559 R17 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R18 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R19 2.69052 -0.00011 0.00000 -0.00263 -0.00272 2.68780 R20 2.69053 -0.00012 0.00000 -0.00280 -0.00288 2.68765 R21 2.62577 0.00005 0.00000 -0.00012 -0.00009 2.62569 R22 2.62575 0.00005 0.00000 0.00017 0.00021 2.62597 R23 2.04247 -0.00002 0.00000 0.00053 0.00053 2.04299 R24 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R25 2.04246 -0.00002 0.00000 0.00058 0.00058 2.04304 A1 2.06883 0.00000 0.00000 -0.00009 0.00000 2.06882 A2 2.09070 0.00002 0.00000 0.00045 0.00040 2.09109 A3 2.09677 -0.00003 0.00000 0.00036 0.00032 2.09709 A4 2.06884 0.00000 0.00000 -0.00023 -0.00015 2.06868 A5 2.09069 0.00002 0.00000 0.00050 0.00044 2.09113 A6 2.09677 -0.00003 0.00000 0.00043 0.00039 2.09715 A7 2.07729 0.00002 0.00000 -0.00012 -0.00022 2.07707 A8 2.10389 -0.00002 0.00000 0.00053 0.00049 2.10439 A9 1.70770 0.00006 0.00000 -0.00271 -0.00258 1.70512 A10 2.02420 0.00000 0.00000 -0.00094 -0.00080 2.02340 A11 1.73455 0.00000 0.00000 0.00168 0.00171 1.73626 A12 1.63923 -0.00007 0.00000 0.00243 0.00227 1.64150 A13 2.07729 0.00002 0.00000 -0.00006 -0.00016 2.07712 A14 2.10387 -0.00002 0.00000 0.00085 0.00081 2.10468 A15 1.70772 0.00006 0.00000 -0.00323 -0.00311 1.70461 A16 2.02420 0.00000 0.00000 -0.00088 -0.00074 2.02346 A17 1.73457 0.00000 0.00000 0.00170 0.00173 1.73630 A18 1.63926 -0.00007 0.00000 0.00191 0.00174 1.64100 A19 1.92355 0.00002 0.00000 -0.00022 -0.00021 1.92334 A20 1.88584 -0.00003 0.00000 0.00010 0.00011 1.88595 A21 1.96898 0.00002 0.00000 0.00000 -0.00005 1.96894 A22 1.83820 0.00001 0.00000 -0.00013 -0.00014 1.83806 A23 1.93702 -0.00001 0.00000 -0.00003 0.00001 1.93703 A24 1.90481 0.00000 0.00000 0.00029 0.00027 1.90508 A25 1.96897 0.00002 0.00000 0.00002 -0.00003 1.96895 A26 1.88585 -0.00003 0.00000 -0.00003 -0.00002 1.88583 A27 1.92355 0.00002 0.00000 -0.00019 -0.00018 1.92337 A28 1.90480 0.00000 0.00000 0.00033 0.00031 1.90512 A29 1.93703 -0.00001 0.00000 -0.00008 -0.00004 1.93699 A30 1.83819 0.00001 0.00000 -0.00005 -0.00005 1.83814 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A32 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A33 1.91551 -0.00001 0.00000 0.00208 0.00271 1.91822 A34 1.91528 0.00006 0.00000 -0.00207 -0.00136 1.91392 A35 1.91527 0.00006 0.00000 -0.00191 -0.00120 1.91407 A36 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87727 A37 1.86561 0.00011 0.00000 0.00168 -0.00177 1.86384 A38 1.86561 0.00010 0.00000 0.00171 -0.00173 1.86388 A39 1.80921 0.00017 0.00000 -0.00686 -0.00632 1.80289 A40 1.54715 -0.00014 0.00000 -0.00137 -0.00148 1.54567 A41 1.86763 0.00000 0.00000 -0.00018 -0.00016 1.86747 A42 2.01744 -0.00004 0.00000 0.00417 0.00464 2.02208 A43 1.90698 -0.00006 0.00000 -0.00063 -0.00153 1.90545 A44 2.21750 0.00009 0.00000 0.00105 0.00129 2.21879 A45 1.80918 0.00018 0.00000 -0.00676 -0.00623 1.80295 A46 1.86761 0.00000 0.00000 0.00038 0.00040 1.86801 A47 1.54713 -0.00014 0.00000 -0.00064 -0.00075 1.54638 A48 1.90699 -0.00006 0.00000 -0.00081 -0.00170 1.90529 A49 2.01746 -0.00004 0.00000 0.00395 0.00442 2.02187 A50 2.21752 0.00009 0.00000 0.00065 0.00089 2.21842 D1 0.00002 0.00000 0.00000 -0.00018 -0.00018 -0.00016 D2 -2.89496 0.00002 0.00000 -0.00334 -0.00329 -2.89825 D3 2.89500 -0.00002 0.00000 0.00313 0.00308 2.89807 D4 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D5 2.98589 0.00000 0.00000 0.00184 0.00178 2.98767 D6 -0.58574 0.00000 0.00000 0.00138 0.00137 -0.58437 D7 1.14725 -0.00004 0.00000 0.00183 0.00169 1.14894 D8 0.09179 0.00001 0.00000 -0.00149 -0.00150 0.09030 D9 2.80336 0.00002 0.00000 -0.00195 -0.00191 2.80145 D10 -1.74684 -0.00003 0.00000 -0.00149 -0.00159 -1.74843 D11 -2.98587 0.00000 0.00000 -0.00226 -0.00220 -2.98806 D12 0.58569 0.00000 0.00000 -0.00064 -0.00063 0.58506 D13 -1.14726 0.00004 0.00000 -0.00197 -0.00183 -1.14909 D14 -0.09177 -0.00001 0.00000 0.00092 0.00093 -0.09084 D15 -2.80340 -0.00002 0.00000 0.00254 0.00250 -2.80090 D16 1.74684 0.00003 0.00000 0.00121 0.00130 1.74814 D17 -0.55486 0.00000 0.00000 0.00009 0.00012 -0.55475 D18 1.55247 -0.00001 0.00000 0.00049 0.00048 1.55295 D19 -2.73075 -0.00001 0.00000 0.00032 0.00032 -2.73043 D20 3.00422 -0.00001 0.00000 0.00148 0.00152 3.00574 D21 -1.17163 -0.00002 0.00000 0.00188 0.00188 -1.16975 D22 0.82833 -0.00002 0.00000 0.00171 0.00172 0.83005 D23 1.21656 0.00003 0.00000 -0.00150 -0.00143 1.21513 D24 -2.95929 0.00001 0.00000 -0.00109 -0.00106 -2.96036 D25 -0.95933 0.00002 0.00000 -0.00126 -0.00123 -0.96056 D26 -1.02183 -0.00005 0.00000 0.00502 0.00559 -1.01624 D27 0.99273 -0.00003 0.00000 0.00119 0.00103 0.99376 D28 -3.04700 0.00001 0.00000 0.00173 0.00179 -3.04522 D29 1.09476 -0.00002 0.00000 0.00459 0.00509 1.09985 D30 3.10932 0.00000 0.00000 0.00076 0.00053 3.10985 D31 -0.93041 0.00004 0.00000 0.00130 0.00129 -0.92912 D32 3.13943 -0.00003 0.00000 0.00443 0.00505 -3.13870 D33 -1.12920 -0.00001 0.00000 0.00060 0.00049 -1.12870 D34 1.11426 0.00003 0.00000 0.00114 0.00125 1.11551 D35 2.73083 0.00001 0.00000 -0.00189 -0.00189 2.72894 D36 -1.55239 0.00001 0.00000 -0.00211 -0.00210 -1.55450 D37 0.55494 0.00000 0.00000 -0.00168 -0.00171 0.55323 D38 -0.82832 0.00002 0.00000 -0.00217 -0.00218 -0.83050 D39 1.17164 0.00002 0.00000 -0.00238 -0.00238 1.16926 D40 -3.00422 0.00001 0.00000 -0.00196 -0.00199 -3.00621 D41 0.95937 -0.00002 0.00000 0.00057 0.00054 0.95991 D42 2.95933 -0.00002 0.00000 0.00036 0.00033 2.95966 D43 -1.21653 -0.00003 0.00000 0.00079 0.00072 -1.21580 D44 1.02184 0.00005 0.00000 -0.00570 -0.00628 1.01557 D45 3.04701 -0.00001 0.00000 -0.00238 -0.00244 3.04457 D46 -0.99273 0.00003 0.00000 -0.00180 -0.00164 -0.99437 D47 -1.09476 0.00002 0.00000 -0.00519 -0.00569 -1.10045 D48 0.93041 -0.00004 0.00000 -0.00186 -0.00185 0.92855 D49 -3.10933 0.00000 0.00000 -0.00129 -0.00106 -3.11039 D50 -3.13943 0.00003 0.00000 -0.00498 -0.00561 3.13815 D51 -1.11426 -0.00003 0.00000 -0.00166 -0.00177 -1.11603 D52 1.12918 0.00001 0.00000 -0.00108 -0.00097 1.12821 D53 -0.00004 0.00000 0.00000 0.00095 0.00095 0.00090 D54 -2.09651 0.00002 0.00000 0.00075 0.00077 -2.09575 D55 2.16847 0.00003 0.00000 0.00065 0.00067 2.16913 D56 -2.16855 -0.00003 0.00000 0.00126 0.00125 -2.16731 D57 2.01816 0.00000 0.00000 0.00106 0.00107 2.01923 D58 -0.00005 0.00000 0.00000 0.00097 0.00097 0.00092 D59 2.09642 -0.00002 0.00000 0.00127 0.00125 2.09767 D60 -0.00005 0.00000 0.00000 0.00107 0.00107 0.00102 D61 -2.01826 0.00000 0.00000 0.00097 0.00097 -2.01729 D62 -2.09941 0.00019 0.00000 0.13413 0.13451 -1.96489 D63 2.06903 0.00016 0.00000 0.13496 0.13453 2.20356 D64 -0.01498 0.00011 0.00000 0.13812 0.13803 0.12305 D65 2.09938 -0.00019 0.00000 -0.13374 -0.13412 1.96526 D66 -2.06906 -0.00016 0.00000 -0.13446 -0.13404 -2.20310 D67 0.01495 -0.00010 0.00000 -0.13773 -0.13764 -0.12268 D68 -1.97706 -0.00013 0.00000 -0.08290 -0.08273 -2.05980 D69 2.64579 -0.00005 0.00000 -0.07908 -0.07916 2.56663 D70 0.00939 -0.00007 0.00000 -0.08673 -0.08662 -0.07723 D71 1.97709 0.00013 0.00000 0.08246 0.08230 2.05939 D72 -0.00932 0.00006 0.00000 0.08568 0.08558 0.07626 D73 -2.64580 0.00005 0.00000 0.07947 0.07955 -2.56625 D74 0.00000 0.00000 0.00000 0.00036 0.00036 0.00036 D75 1.94814 0.00018 0.00000 -0.00766 -0.00744 1.94070 D76 -1.77207 0.00014 0.00000 0.00059 0.00061 -1.77146 D77 -1.94818 -0.00018 0.00000 0.00868 0.00846 -1.93972 D78 -0.00005 0.00000 0.00000 0.00066 0.00066 0.00062 D79 2.56293 -0.00003 0.00000 0.00892 0.00871 2.57164 D80 1.77211 -0.00014 0.00000 -0.00113 -0.00115 1.77096 D81 -2.56293 0.00003 0.00000 -0.00915 -0.00895 -2.57188 D82 0.00004 0.00000 0.00000 -0.00090 -0.00090 -0.00086 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301061 0.001800 NO RMS Displacement 0.039330 0.001200 NO Predicted change in Energy=-9.012108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758448 -0.705909 1.524666 2 6 0 -0.758054 0.705388 1.524776 3 6 0 -1.093695 1.366178 0.356827 4 6 0 -1.094602 -1.366469 0.356805 5 1 0 -0.286984 -1.246636 2.341686 6 1 0 -0.286315 1.245759 2.341868 7 1 0 -0.957428 2.445192 0.302755 8 1 0 -0.958575 -2.445498 0.302499 9 6 0 -2.116752 -0.778792 -0.594456 10 1 0 -1.961294 -1.171776 -1.608260 11 1 0 -3.109736 -1.139367 -0.292587 12 6 0 -2.116741 0.779120 -0.593930 13 1 0 -3.109392 1.139540 -0.290817 14 1 0 -1.962211 1.172741 -1.607620 15 6 0 2.554234 0.000262 0.197087 16 1 0 3.526708 0.000176 -0.323388 17 1 0 2.707771 0.000362 1.281995 18 8 0 1.803157 -1.147273 -0.179796 19 8 0 1.803177 1.147585 -0.180186 20 6 0 0.712638 -0.691149 -0.910071 21 1 0 0.367993 -1.343731 -1.700101 22 6 0 0.712270 0.691152 -0.909971 23 1 0 0.367851 1.343351 -1.700448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411298 0.000000 3 C 2.402037 1.383258 0.000000 4 C 1.383198 2.402085 2.732647 0.000000 5 H 1.087284 2.167867 3.378941 2.146243 0.000000 6 H 2.167888 1.087280 2.146334 3.378984 2.492395 7 H 3.385572 2.135416 1.088928 3.814511 4.270401 8 H 2.135394 3.385595 3.814457 1.088925 2.458981 9 C 2.518130 2.922327 2.559781 1.514943 3.491111 10 H 3.388081 3.845445 3.324982 2.156511 4.290803 11 H 3.003140 3.498048 3.280840 2.129331 3.862490 12 C 2.922109 2.518012 1.514992 2.559730 4.008684 13 H 3.496941 3.002275 2.129282 3.280072 4.537609 14 H 3.845723 3.388262 2.156569 3.325552 4.925118 15 C 3.637995 3.637473 3.898542 3.899676 3.771814 16 H 4.719790 4.719345 4.865879 4.866918 4.816784 17 H 3.545755 3.545130 4.143975 4.145147 3.412698 18 O 3.108345 3.591340 3.872616 2.955165 3.276650 19 O 3.592197 3.108430 2.954324 3.873751 4.057204 20 C 2.844688 3.168869 3.016697 2.308062 3.446989 21 H 3.474882 3.983303 3.702849 2.523998 4.095664 22 C 3.168951 2.844301 2.306935 3.017170 3.914947 23 H 3.983639 3.475159 2.523692 3.703267 4.845172 6 7 8 9 10 6 H 0.000000 7 H 2.459068 0.000000 8 H 4.270402 4.890690 0.000000 9 C 4.008903 3.541622 2.218967 0.000000 10 H 4.924788 4.212146 2.505756 1.098364 0.000000 11 H 4.538820 4.223259 2.586040 1.098707 1.746701 12 C 3.491006 2.218974 3.541624 1.557912 2.204319 13 H 3.861616 2.586117 4.222622 2.181176 2.897580 14 H 4.290969 2.505644 4.212778 2.204283 2.344517 15 C 3.770950 4.280259 4.281668 4.801206 5.002294 16 H 4.816037 5.145642 5.146923 5.703412 5.756954 17 H 3.411583 4.513290 4.514835 5.234899 5.614948 18 O 4.056018 4.556258 3.089525 3.958966 4.026438 19 O 3.276640 3.088358 4.557466 4.387298 4.646511 20 C 3.914668 3.754557 2.709432 2.848288 2.805063 21 H 4.844697 4.485989 2.642741 2.777691 2.337430 22 C 3.446625 2.708367 3.755048 3.203694 3.332574 23 H 4.096069 2.642582 4.486266 3.449632 3.429180 11 12 13 14 15 11 H 0.000000 12 C 2.181155 0.000000 13 H 2.278907 1.098698 0.000000 14 H 2.896889 1.098355 1.746739 0.000000 15 C 5.798198 4.801077 5.797643 5.002995 0.000000 16 H 6.733639 5.703373 6.733278 5.757811 1.102996 17 H 6.133651 5.234642 6.132769 5.615432 1.095718 18 O 4.914195 4.387266 5.419870 4.647489 1.422320 19 O 5.420285 3.958877 4.913821 4.026953 1.422241 20 C 3.897785 3.204220 4.282851 3.333989 2.257283 21 H 3.757321 3.450219 4.499436 3.430894 3.191440 22 C 4.282487 2.847969 3.897372 2.805618 2.257374 23 H 4.498841 2.777758 3.757635 2.338143 3.191364 16 17 18 19 20 16 H 0.000000 17 H 1.802196 0.000000 18 O 2.075544 2.066935 0.000000 19 O 2.075479 2.066974 2.294858 0.000000 20 C 2.956538 3.043664 1.389455 2.258970 0.000000 21 H 3.698500 4.021696 2.099909 3.252160 1.081106 22 C 2.956786 3.043670 2.258982 1.389602 1.382301 23 H 3.698485 4.021668 3.252030 2.099924 2.209698 21 22 23 21 H 0.000000 22 C 2.209882 0.000000 23 H 2.687082 1.081130 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811007 0.706259 1.470342 2 6 0 0.810419 -0.705038 1.470899 3 6 0 1.099068 -1.366228 0.290682 4 6 0 1.100358 1.366418 0.289791 5 1 0 0.372616 1.247302 2.305370 6 1 0 0.371604 -1.245092 2.306339 7 1 0 0.960599 -2.445237 0.242422 8 1 0 0.962423 2.445452 0.240630 9 6 0 2.083630 0.778300 -0.701343 10 1 0 1.887873 1.171005 -1.708252 11 1 0 3.087926 1.138814 -0.439471 12 6 0 2.083421 -0.779611 -0.700343 13 1 0 3.087332 -1.140092 -0.436994 14 1 0 1.888486 -1.173512 -1.706934 15 6 0 -2.552138 0.000197 0.276301 16 1 0 -3.544617 0.000276 -0.204932 17 1 0 -2.662236 0.000445 1.366473 18 8 0 -1.816546 1.147505 -0.130619 19 8 0 -1.816904 -1.147353 -0.130309 20 6 0 -0.756118 0.690996 -0.903713 21 1 0 -0.443199 1.343289 -1.707072 22 6 0 -0.755941 -0.691305 -0.903207 23 1 0 -0.443449 -1.343793 -1.706606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399630 0.9975032 0.9284074 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 648.5645938495 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000195 -0.000520 0.000076 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424468 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109994 -0.000184593 -0.000128925 2 6 -0.000105386 0.000190670 -0.000145908 3 6 -0.000031209 0.000045372 0.000151952 4 6 -0.000007578 -0.000055127 0.000132391 5 1 0.000132044 0.000003720 -0.000061073 6 1 0.000136083 -0.000004920 -0.000062548 7 1 0.000039814 -0.000013594 -0.000014890 8 1 0.000031933 0.000011787 -0.000010023 9 6 0.000197387 0.000074347 -0.000065797 10 1 0.000008004 0.000021844 0.000006587 11 1 0.000006796 -0.000024271 0.000033254 12 6 0.000215814 -0.000069532 -0.000066857 13 1 0.000004896 0.000023671 0.000033278 14 1 0.000008357 -0.000021137 0.000005040 15 6 0.000053392 -0.000011710 0.000166850 16 1 -0.000221860 -0.000001529 -0.000314220 17 1 -0.000088600 0.000001530 -0.000217299 18 8 0.000204790 -0.000464588 0.000787326 19 8 0.000158155 0.000473848 0.000789972 20 6 -0.000151954 -0.000039551 -0.000576222 21 1 -0.000190889 0.000018376 0.000077662 22 6 -0.000093097 0.000042011 -0.000606063 23 1 -0.000196898 -0.000016626 0.000085511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789972 RMS 0.000213431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452589 RMS 0.000106743 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12668 0.14567 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31513 0.31906 Eigenvalues --- 0.32031 0.32719 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39098 Eigenvalues --- 0.41534 0.41664 0.43840 Eigenvectors required to have negative eigenvalues: R8 R11 D81 D79 D69 1 0.56179 0.56173 -0.17479 0.17472 0.15234 D73 R24 D6 D12 D37 1 -0.15233 -0.12434 0.11766 -0.11764 -0.11196 RFO step: Lambda0=5.782311251D-09 Lambda=-4.50058337D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05901132 RMS(Int)= 0.03254013 Iteration 2 RMS(Cart)= 0.04407555 RMS(Int)= 0.00455604 Iteration 3 RMS(Cart)= 0.00270218 RMS(Int)= 0.00386723 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00386723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00020 0.00000 -0.00035 -0.00132 2.66565 R2 2.61386 -0.00015 0.00000 -0.00066 -0.00112 2.61274 R3 2.05467 0.00001 0.00000 -0.00088 -0.00088 2.05379 R4 2.61398 -0.00016 0.00000 -0.00174 -0.00220 2.61178 R5 2.05466 0.00001 0.00000 -0.00080 -0.00080 2.05386 R6 2.05777 -0.00001 0.00000 0.00010 0.00010 2.05787 R7 2.86292 -0.00010 0.00000 -0.00119 -0.00030 2.86262 R8 4.35948 -0.00028 0.00000 -0.01127 -0.01167 4.34781 R9 2.05777 -0.00001 0.00000 0.00016 0.00016 2.05793 R10 2.86283 -0.00009 0.00000 -0.00043 0.00045 2.86328 R11 4.36160 -0.00028 0.00000 -0.02954 -0.02991 4.33169 R12 2.07561 -0.00001 0.00000 0.00014 0.00014 2.07574 R13 2.07625 0.00001 0.00000 0.00004 0.00004 2.07630 R14 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94584 R15 2.07624 0.00001 0.00000 0.00021 0.00021 2.07645 R16 2.07559 -0.00001 0.00000 0.00022 0.00022 2.07581 R17 2.08436 -0.00005 0.00000 0.00944 0.00944 2.09380 R18 2.07061 -0.00023 0.00000 -0.00721 -0.00721 2.06340 R19 2.68780 0.00006 0.00000 -0.00568 -0.00624 2.68155 R20 2.68765 0.00008 0.00000 -0.00425 -0.00497 2.68267 R21 2.62569 0.00045 0.00000 0.00839 0.00874 2.63443 R22 2.62597 0.00043 0.00000 0.00593 0.00609 2.63206 R23 2.04299 -0.00001 0.00000 0.00149 0.00149 2.04448 R24 2.61217 0.00020 0.00000 0.00171 0.00119 2.61336 R25 2.04304 -0.00001 0.00000 0.00109 0.00109 2.04413 A1 2.06882 0.00001 0.00000 -0.00067 -0.00005 2.06877 A2 2.09109 0.00001 0.00000 -0.00037 -0.00079 2.09031 A3 2.09709 -0.00003 0.00000 0.00015 -0.00014 2.09695 A4 2.06868 0.00002 0.00000 0.00048 0.00111 2.06979 A5 2.09113 0.00001 0.00000 -0.00069 -0.00110 2.09003 A6 2.09715 -0.00003 0.00000 -0.00031 -0.00060 2.09655 A7 2.07707 0.00001 0.00000 -0.00046 -0.00120 2.07587 A8 2.10439 0.00000 0.00000 0.00417 0.00382 2.10820 A9 1.70512 -0.00004 0.00000 -0.01346 -0.01265 1.69247 A10 2.02340 0.00003 0.00000 0.00006 0.00116 2.02456 A11 1.73626 0.00000 0.00000 0.00064 0.00093 1.73719 A12 1.64150 -0.00005 0.00000 0.00435 0.00311 1.64460 A13 2.07712 0.00001 0.00000 -0.00107 -0.00178 2.07535 A14 2.10468 -0.00001 0.00000 0.00210 0.00176 2.10644 A15 1.70461 -0.00004 0.00000 -0.00924 -0.00844 1.69617 A16 2.02346 0.00004 0.00000 -0.00060 0.00050 2.02396 A17 1.73630 0.00000 0.00000 0.00074 0.00102 1.73732 A18 1.64100 -0.00005 0.00000 0.00791 0.00667 1.64767 A19 1.92334 0.00000 0.00000 -0.00109 -0.00101 1.92233 A20 1.88595 -0.00004 0.00000 0.00042 0.00050 1.88645 A21 1.96894 0.00003 0.00000 -0.00017 -0.00045 1.96848 A22 1.83806 0.00001 0.00000 0.00028 0.00024 1.83830 A23 1.93703 -0.00001 0.00000 -0.00033 -0.00008 1.93695 A24 1.90508 0.00000 0.00000 0.00098 0.00089 1.90597 A25 1.96895 0.00004 0.00000 -0.00015 -0.00044 1.96851 A26 1.88583 -0.00004 0.00000 0.00102 0.00111 1.88695 A27 1.92337 0.00000 0.00000 -0.00112 -0.00103 1.92234 A28 1.90512 0.00000 0.00000 0.00062 0.00054 1.90565 A29 1.93699 -0.00001 0.00000 -0.00003 0.00022 1.93721 A30 1.83814 0.00002 0.00000 -0.00030 -0.00034 1.83780 A31 1.92162 0.00022 0.00000 0.00794 0.00763 1.92926 A32 1.91822 -0.00018 0.00000 0.00554 0.01005 1.92827 A33 1.91822 -0.00018 0.00000 0.00552 0.01003 1.92825 A34 1.91392 -0.00014 0.00000 -0.00527 0.00072 1.91464 A35 1.91407 -0.00014 0.00000 -0.00665 -0.00065 1.91342 A36 1.87727 0.00041 0.00000 -0.00749 -0.02890 1.84838 A37 1.86384 -0.00027 0.00000 -0.01852 -0.04419 1.81965 A38 1.86388 -0.00027 0.00000 -0.01895 -0.04501 1.81887 A39 1.80289 -0.00019 0.00000 -0.03000 -0.02553 1.77736 A40 1.54567 -0.00002 0.00000 0.00112 0.00061 1.54628 A41 1.86747 0.00001 0.00000 0.00334 0.00358 1.87105 A42 2.02208 0.00006 0.00000 0.01740 0.02099 2.04308 A43 1.90545 0.00005 0.00000 -0.00612 -0.01302 1.89243 A44 2.21879 -0.00001 0.00000 0.00214 0.00356 2.22235 A45 1.80295 -0.00019 0.00000 -0.03090 -0.02652 1.77643 A46 1.86801 0.00001 0.00000 -0.00135 -0.00106 1.86695 A47 1.54638 -0.00002 0.00000 -0.00506 -0.00553 1.54086 A48 1.90529 0.00006 0.00000 -0.00449 -0.01160 1.89369 A49 2.02187 0.00005 0.00000 0.01922 0.02273 2.04460 A50 2.21842 -0.00001 0.00000 0.00548 0.00685 2.22526 D1 -0.00016 0.00000 0.00000 0.00183 0.00183 0.00167 D2 -2.89825 0.00005 0.00000 0.00424 0.00462 -2.89363 D3 2.89807 -0.00005 0.00000 -0.00223 -0.00260 2.89547 D4 -0.00002 0.00000 0.00000 0.00018 0.00019 0.00017 D5 2.98767 -0.00001 0.00000 0.00158 0.00111 2.98878 D6 -0.58437 0.00009 0.00000 0.00255 0.00250 -0.58187 D7 1.14894 0.00001 0.00000 0.00667 0.00556 1.15450 D8 0.09030 0.00003 0.00000 0.00572 0.00565 0.09595 D9 2.80145 0.00013 0.00000 0.00670 0.00704 2.80848 D10 -1.74843 0.00005 0.00000 0.01082 0.01010 -1.73833 D11 -2.98806 0.00002 0.00000 0.00170 0.00217 -2.98590 D12 0.58506 -0.00009 0.00000 -0.00814 -0.00810 0.57696 D13 -1.14909 -0.00001 0.00000 -0.00592 -0.00478 -1.15386 D14 -0.09084 -0.00003 0.00000 -0.00077 -0.00070 -0.09154 D15 -2.80090 -0.00013 0.00000 -0.01062 -0.01097 -2.81187 D16 1.74814 -0.00005 0.00000 -0.00839 -0.00765 1.74049 D17 -0.55475 0.00008 0.00000 0.00999 0.01023 -0.54452 D18 1.55295 0.00007 0.00000 0.01137 0.01138 1.56434 D19 -2.73043 0.00007 0.00000 0.01099 0.01105 -2.71938 D20 3.00574 -0.00002 0.00000 0.00060 0.00083 3.00657 D21 -1.16975 -0.00003 0.00000 0.00198 0.00199 -1.16776 D22 0.83005 -0.00003 0.00000 0.00160 0.00165 0.83170 D23 1.21513 0.00001 0.00000 -0.00237 -0.00203 1.21310 D24 -2.96036 0.00000 0.00000 -0.00099 -0.00088 -2.96124 D25 -0.96056 -0.00001 0.00000 -0.00137 -0.00121 -0.96177 D26 -1.01624 0.00002 0.00000 0.02642 0.03068 -0.98557 D27 0.99376 0.00000 0.00000 0.00694 0.00576 0.99952 D28 -3.04522 -0.00002 0.00000 0.01062 0.01080 -3.03442 D29 1.09985 0.00001 0.00000 0.02237 0.02620 1.12605 D30 3.10985 -0.00001 0.00000 0.00290 0.00129 3.11113 D31 -0.92912 -0.00002 0.00000 0.00658 0.00632 -0.92280 D32 -3.13870 0.00004 0.00000 0.02351 0.02825 -3.11045 D33 -1.12870 0.00002 0.00000 0.00403 0.00333 -1.12537 D34 1.11551 0.00000 0.00000 0.00771 0.00837 1.12388 D35 2.72894 -0.00007 0.00000 -0.00142 -0.00146 2.72748 D36 -1.55450 -0.00007 0.00000 -0.00143 -0.00143 -1.55593 D37 0.55323 -0.00008 0.00000 -0.00002 -0.00026 0.55297 D38 -0.83050 0.00003 0.00000 -0.00061 -0.00066 -0.83116 D39 1.16926 0.00003 0.00000 -0.00063 -0.00064 1.16862 D40 -3.00621 0.00001 0.00000 0.00078 0.00054 -3.00567 D41 0.95991 0.00001 0.00000 0.00418 0.00402 0.96393 D42 2.95966 0.00001 0.00000 0.00417 0.00405 2.96371 D43 -1.21580 0.00000 0.00000 0.00558 0.00522 -1.21058 D44 1.01557 -0.00002 0.00000 -0.02181 -0.02601 0.98955 D45 3.04457 0.00002 0.00000 -0.00625 -0.00645 3.03812 D46 -0.99437 0.00000 0.00000 -0.00284 -0.00166 -0.99603 D47 -1.10045 -0.00002 0.00000 -0.01832 -0.02210 -1.12255 D48 0.92855 0.00002 0.00000 -0.00275 -0.00254 0.92602 D49 -3.11039 0.00000 0.00000 0.00065 0.00226 -3.10813 D50 3.13815 -0.00004 0.00000 -0.01960 -0.02430 3.11385 D51 -1.11603 0.00000 0.00000 -0.00403 -0.00474 -1.12077 D52 1.12821 -0.00002 0.00000 -0.00063 0.00006 1.12827 D53 0.00090 0.00000 0.00000 -0.00571 -0.00570 -0.00480 D54 -2.09575 0.00003 0.00000 -0.00733 -0.00719 -2.10294 D55 2.16913 0.00002 0.00000 -0.00732 -0.00722 2.16191 D56 -2.16731 -0.00002 0.00000 -0.00389 -0.00398 -2.17128 D57 2.01923 0.00001 0.00000 -0.00551 -0.00546 2.01376 D58 0.00092 0.00000 0.00000 -0.00549 -0.00550 -0.00457 D59 2.09767 -0.00003 0.00000 -0.00462 -0.00475 2.09292 D60 0.00102 0.00000 0.00000 -0.00624 -0.00624 -0.00522 D61 -2.01729 -0.00001 0.00000 -0.00622 -0.00627 -2.02356 D62 -1.96489 0.00021 0.00000 0.37064 0.37341 -1.59148 D63 2.20356 0.00013 0.00000 0.36064 0.35694 2.56050 D64 0.12305 0.00014 0.00000 0.37599 0.37387 0.49692 D65 1.96526 -0.00022 0.00000 -0.37358 -0.37634 1.58892 D66 -2.20310 -0.00014 0.00000 -0.36448 -0.36078 -2.56387 D67 -0.12268 -0.00015 0.00000 -0.37894 -0.37680 -0.49949 D68 -2.05980 -0.00001 0.00000 -0.21817 -0.21484 -2.27463 D69 2.56663 0.00009 0.00000 -0.20911 -0.20788 2.35875 D70 -0.07723 -0.00006 0.00000 -0.23137 -0.22777 -0.30500 D71 2.05939 0.00001 0.00000 0.22093 0.21748 2.27687 D72 0.07626 0.00008 0.00000 0.23922 0.23552 0.31178 D73 -2.56625 -0.00009 0.00000 0.20484 0.20338 -2.36287 D74 0.00036 0.00000 0.00000 -0.00238 -0.00238 -0.00202 D75 1.94070 -0.00019 0.00000 -0.04083 -0.03858 1.90212 D76 -1.77146 0.00002 0.00000 0.00296 0.00272 -1.76874 D77 -1.93972 0.00019 0.00000 0.03346 0.03116 -1.90856 D78 0.00062 -0.00001 0.00000 -0.00499 -0.00504 -0.00442 D79 2.57164 0.00021 0.00000 0.03880 0.03626 2.60791 D80 1.77096 -0.00002 0.00000 0.00289 0.00311 1.77407 D81 -2.57188 -0.00021 0.00000 -0.03556 -0.03309 -2.60497 D82 -0.00086 0.00001 0.00000 0.00823 0.00822 0.00736 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684550 0.001800 NO RMS Displacement 0.100315 0.001200 NO Predicted change in Energy=-4.781345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821868 -0.704574 1.539157 2 6 0 -0.823808 0.706025 1.539390 3 6 0 -1.125767 1.367197 0.363869 4 6 0 -1.120318 -1.365189 0.361825 5 1 0 -0.371467 -1.243651 2.368438 6 1 0 -0.374665 1.245821 2.368934 7 1 0 -0.987100 2.446234 0.315629 8 1 0 -0.981267 -2.444219 0.313803 9 6 0 -2.110716 -0.779437 -0.623967 10 1 0 -1.919810 -1.173583 -1.631322 11 1 0 -3.113094 -1.140782 -0.355872 12 6 0 -2.110985 0.779431 -0.625368 13 1 0 -3.115057 1.140602 -0.363110 14 1 0 -1.915621 1.172112 -1.632480 15 6 0 2.608981 -0.002234 0.130589 16 1 0 3.385390 -0.001170 -0.659872 17 1 0 3.070019 -0.003063 1.120384 18 8 0 1.764302 -1.134418 -0.004624 19 8 0 1.764409 1.131177 -0.001200 20 6 0 0.724287 -0.691411 -0.820454 21 1 0 0.415709 -1.346837 -1.624003 22 6 0 0.727396 0.691517 -0.820507 23 1 0 0.416619 1.350659 -1.619905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410600 0.000000 3 C 2.401227 1.382092 0.000000 4 C 1.382604 2.400938 2.732392 0.000000 5 H 1.086817 2.166372 3.376950 2.145237 0.000000 6 H 2.166232 1.086855 2.144569 3.376664 2.489474 7 H 3.384068 2.133679 1.088980 3.814031 4.267116 8 H 2.133838 3.383917 3.814482 1.089012 2.456571 9 C 2.519095 2.922815 2.560075 1.515184 3.492130 10 H 3.387829 3.845460 3.326688 2.156047 4.289564 11 H 3.005183 3.499077 3.279855 2.129930 3.866389 12 C 2.923912 2.519601 1.514831 2.560345 4.010194 13 H 3.504569 3.009681 2.130051 3.283824 4.546790 14 H 3.844155 3.386747 2.155768 3.323802 4.922161 15 C 3.774662 3.777618 3.984734 3.977284 3.928379 16 H 4.799117 4.801482 4.824003 4.817242 4.982810 17 H 3.976716 3.979983 4.478230 4.470987 3.865298 18 O 3.042417 3.531221 3.840099 2.916945 3.194506 19 O 3.525835 3.041882 2.922687 3.832138 3.977054 20 C 2.821087 3.149332 3.010513 2.292232 3.416823 21 H 3.456831 3.969597 3.700508 2.510623 4.070612 22 C 3.149175 2.824103 2.300760 3.006991 3.888669 23 H 3.967052 3.454759 2.512883 3.696655 4.822697 6 7 8 9 10 6 H 0.000000 7 H 2.456040 0.000000 8 H 4.267074 4.890457 0.000000 9 C 4.009115 3.542642 2.219587 0.000000 10 H 4.923722 4.214694 2.505772 1.098436 0.000000 11 H 4.540863 4.223440 2.586909 1.098729 1.746933 12 C 3.492588 2.219646 3.542629 1.558869 2.205166 13 H 3.871031 2.587192 4.226370 2.182497 2.896969 14 H 4.288508 2.506126 4.211756 2.205381 2.345700 15 C 3.933189 4.354428 4.345888 4.842411 4.998634 16 H 4.986649 5.104905 5.097473 5.551052 5.519368 17 H 3.870974 4.806964 4.798201 5.521371 5.817250 18 O 3.984281 4.527013 3.058614 3.940224 4.027451 19 O 3.194733 3.066033 4.519006 4.365190 4.641410 20 C 3.890085 3.750247 2.695884 2.843168 2.807356 21 H 4.825983 4.485246 2.628856 2.775759 2.341948 22 C 3.419697 2.703578 3.746869 3.202689 3.338221 23 H 4.067918 2.630019 4.482679 3.452047 3.439597 11 12 13 14 15 11 H 0.000000 12 C 2.182674 0.000000 13 H 2.281396 1.098810 0.000000 14 H 2.900543 1.098472 1.746694 0.000000 15 C 5.854492 4.843610 5.857851 4.995951 0.000000 16 H 6.604652 5.551637 6.606627 5.515730 1.107989 17 H 6.457911 5.522930 6.462498 5.815145 1.091903 18 O 4.890031 4.366462 5.395587 4.638085 1.419016 19 O 5.392367 3.941065 4.892878 4.025590 1.419609 20 C 3.891435 3.200032 4.278551 3.331850 2.220702 21 H 3.755404 3.449996 4.499278 3.432240 3.113999 22 C 4.280486 2.846439 3.895552 2.806387 2.219513 23 H 4.501547 2.775642 3.754515 2.339098 3.114643 16 17 18 19 20 16 H 0.000000 17 H 1.807975 0.000000 18 O 2.083634 2.061675 0.000000 19 O 2.084139 2.061327 2.265597 0.000000 20 C 2.753850 3.121399 1.394082 2.252745 0.000000 21 H 3.399908 4.047561 2.118068 3.254694 1.081894 22 C 2.751464 3.120478 2.252749 1.392825 1.382932 23 H 3.400398 4.047503 3.255916 2.117762 2.214460 21 22 23 21 H 0.000000 22 C 2.213061 0.000000 23 H 2.697499 1.081706 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833470 0.701247 1.464725 2 6 0 0.837135 -0.709344 1.460916 3 6 0 1.114510 -1.366824 0.277294 4 6 0 1.105687 1.365547 0.283117 5 1 0 0.400379 1.237415 2.305038 6 1 0 0.406622 -1.252042 2.298407 7 1 0 0.976152 -2.445899 0.228993 8 1 0 0.964319 2.444529 0.241160 9 6 0 2.075337 0.783835 -0.725432 10 1 0 1.862297 1.180564 -1.727321 11 1 0 3.082815 1.145708 -0.477962 12 6 0 2.077476 -0.775022 -0.731259 13 1 0 3.087402 -1.135642 -0.491710 14 1 0 1.860944 -1.165123 -1.735040 15 6 0 -2.626063 -0.001525 0.128381 16 1 0 -3.419315 -0.001363 -0.645176 17 1 0 -3.065675 -0.004066 1.127874 18 8 0 -1.785873 1.132114 -0.021780 19 8 0 -1.783144 -1.133479 -0.024778 20 6 0 -0.763132 0.692732 -0.861070 21 1 0 -0.472732 1.350806 -1.669217 22 6 0 -0.764555 -0.690193 -0.864978 23 1 0 -0.470264 -1.346689 -1.672748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696520 0.9967714 0.9246084 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 649.6406693714 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001516 -0.000911 -0.000594 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489945102 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221848 -0.000172551 0.000257127 2 6 -0.000261402 0.000121245 0.000440320 3 6 0.000135343 0.000260523 -0.000325758 4 6 -0.000031178 -0.000192058 -0.000151110 5 1 0.000149823 0.000011944 -0.000043985 6 1 0.000125872 -0.000007079 -0.000037429 7 1 -0.000150700 -0.000010230 -0.000068960 8 1 -0.000081537 0.000026138 -0.000106222 9 6 0.000272853 0.000428816 -0.000001101 10 1 0.000023713 0.000120367 0.000087902 11 1 0.000099060 0.000014480 0.000089562 12 6 0.000124564 -0.000453129 0.000001268 13 1 0.000115752 -0.000009863 0.000082768 14 1 0.000033791 -0.000122632 0.000096386 15 6 -0.001612702 0.000110257 0.003255113 16 1 -0.002256440 0.000036748 0.000285813 17 1 -0.000703102 -0.000049849 0.000670027 18 8 0.004425508 -0.001936406 -0.001651450 19 8 0.004935420 0.001869899 -0.001683697 20 6 -0.002276465 -0.001547429 -0.000626826 21 1 0.000014011 -0.000032588 -0.000022966 22 6 -0.002930707 0.001528407 -0.000460436 23 1 0.000070370 0.000004990 -0.000086346 ------------------------------------------------------------------- Cartesian Forces: Max 0.004935420 RMS 0.001182792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002499793 RMS 0.000553564 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00022 0.00189 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07197 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09186 0.09356 Eigenvalues --- 0.09513 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14557 0.18549 0.18960 Eigenvalues --- 0.22675 0.25202 0.25516 0.25888 0.28337 Eigenvalues --- 0.28656 0.29879 0.30408 0.31509 0.31779 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35269 Eigenvalues --- 0.35972 0.36063 0.36917 0.38790 0.39040 Eigenvalues --- 0.41434 0.41520 0.43837 Eigenvectors required to have negative eigenvalues: R11 R8 D79 D81 D69 1 -0.56210 -0.56166 -0.17495 0.17483 -0.15547 D73 R24 D12 D6 D37 1 0.15507 0.12354 0.11776 -0.11775 0.11202 RFO step: Lambda0=9.584196497D-06 Lambda=-1.69254083D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05529313 RMS(Int)= 0.00370107 Iteration 2 RMS(Cart)= 0.00444903 RMS(Int)= 0.00122839 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00122838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66565 0.00053 0.00000 0.00266 0.00230 2.66795 R2 2.61274 0.00036 0.00000 0.00044 0.00026 2.61301 R3 2.05379 0.00002 0.00000 0.00050 0.00050 2.05428 R4 2.61178 0.00049 0.00000 0.00134 0.00117 2.61295 R5 2.05386 0.00002 0.00000 0.00043 0.00043 2.05429 R6 2.05787 -0.00003 0.00000 -0.00016 -0.00016 2.05771 R7 2.86262 -0.00018 0.00000 -0.00087 -0.00059 2.86202 R8 4.34781 -0.00020 0.00000 0.00637 0.00625 4.35405 R9 2.05793 -0.00003 0.00000 -0.00023 -0.00023 2.05771 R10 2.86328 -0.00023 0.00000 -0.00150 -0.00121 2.86207 R11 4.33169 -0.00021 0.00000 0.01916 0.01906 4.35075 R12 2.07574 -0.00012 0.00000 -0.00032 -0.00032 2.07542 R13 2.07630 -0.00007 0.00000 0.00000 0.00000 2.07630 R14 2.94584 -0.00023 0.00000 -0.00340 -0.00266 2.94318 R15 2.07645 -0.00009 0.00000 -0.00016 -0.00016 2.07629 R16 2.07581 -0.00013 0.00000 -0.00034 -0.00034 2.07547 R17 2.09380 -0.00178 0.00000 -0.00757 -0.00757 2.08623 R18 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 R19 2.68155 -0.00036 0.00000 0.00347 0.00335 2.68490 R20 2.68267 -0.00052 0.00000 0.00221 0.00203 2.68470 R21 2.63443 0.00221 0.00000 -0.00026 -0.00015 2.63428 R22 2.63206 0.00250 0.00000 0.00214 0.00216 2.63422 R23 2.04448 0.00003 0.00000 -0.00095 -0.00095 2.04354 R24 2.61336 0.00203 0.00000 0.00145 0.00126 2.61462 R25 2.04413 0.00005 0.00000 -0.00066 -0.00066 2.04347 A1 2.06877 0.00003 0.00000 0.00003 0.00023 2.06900 A2 2.09031 -0.00001 0.00000 -0.00008 -0.00022 2.09009 A3 2.09695 -0.00002 0.00000 -0.00020 -0.00029 2.09666 A4 2.06979 -0.00002 0.00000 -0.00081 -0.00060 2.06919 A5 2.09003 0.00002 0.00000 0.00021 0.00007 2.09010 A6 2.09655 -0.00001 0.00000 0.00004 -0.00005 2.09650 A7 2.07587 0.00012 0.00000 0.00204 0.00179 2.07766 A8 2.10820 -0.00026 0.00000 -0.00184 -0.00194 2.10626 A9 1.69247 0.00018 0.00000 0.00571 0.00598 1.69845 A10 2.02456 0.00013 0.00000 -0.00149 -0.00112 2.02344 A11 1.73719 -0.00004 0.00000 -0.00097 -0.00088 1.73631 A12 1.64460 -0.00013 0.00000 -0.00187 -0.00229 1.64232 A13 2.07535 0.00012 0.00000 0.00247 0.00223 2.07757 A14 2.10644 -0.00024 0.00000 -0.00081 -0.00091 2.10553 A15 1.69617 0.00019 0.00000 0.00286 0.00314 1.69931 A16 2.02396 0.00012 0.00000 -0.00082 -0.00046 2.02351 A17 1.73732 -0.00008 0.00000 -0.00153 -0.00145 1.73586 A18 1.64767 -0.00013 0.00000 -0.00359 -0.00400 1.64367 A19 1.92233 -0.00004 0.00000 0.00065 0.00068 1.92301 A20 1.88645 -0.00015 0.00000 -0.00113 -0.00110 1.88535 A21 1.96848 0.00027 0.00000 0.00117 0.00108 1.96956 A22 1.83830 0.00009 0.00000 0.00009 0.00007 1.83837 A23 1.93695 -0.00010 0.00000 -0.00046 -0.00037 1.93658 A24 1.90597 -0.00008 0.00000 -0.00043 -0.00046 1.90551 A25 1.96851 0.00024 0.00000 0.00112 0.00101 1.96952 A26 1.88695 -0.00014 0.00000 -0.00122 -0.00119 1.88576 A27 1.92234 -0.00004 0.00000 0.00036 0.00039 1.92273 A28 1.90565 -0.00007 0.00000 -0.00009 -0.00012 1.90554 A29 1.93721 -0.00009 0.00000 -0.00064 -0.00055 1.93666 A30 1.83780 0.00008 0.00000 0.00039 0.00037 1.83817 A31 1.92926 0.00120 0.00000 0.00284 0.00268 1.93193 A32 1.92827 -0.00162 0.00000 -0.01548 -0.01383 1.91444 A33 1.92825 -0.00165 0.00000 -0.01566 -0.01400 1.91425 A34 1.91464 -0.00015 0.00000 -0.00180 -0.00020 1.91444 A35 1.91342 -0.00010 0.00000 -0.00037 0.00124 1.91466 A36 1.84838 0.00236 0.00000 0.03151 0.02482 1.87320 A37 1.81965 -0.00054 0.00000 0.03694 0.02869 1.84834 A38 1.81887 -0.00056 0.00000 0.03799 0.02955 1.84842 A39 1.77736 0.00020 0.00000 0.00842 0.00983 1.78718 A40 1.54628 0.00029 0.00000 0.00044 0.00022 1.54650 A41 1.87105 -0.00013 0.00000 -0.00258 -0.00251 1.86854 A42 2.04308 0.00007 0.00000 -0.01300 -0.01181 2.03126 A43 1.89243 -0.00004 0.00000 0.01132 0.00912 1.90156 A44 2.22235 -0.00021 0.00000 -0.00214 -0.00162 2.22073 A45 1.77643 0.00029 0.00000 0.01027 0.01161 1.78803 A46 1.86695 -0.00010 0.00000 0.00084 0.00094 1.86789 A47 1.54086 0.00031 0.00000 0.00464 0.00444 1.54530 A48 1.89369 -0.00012 0.00000 0.01007 0.00780 1.90149 A49 2.04460 0.00010 0.00000 -0.01437 -0.01319 2.03141 A50 2.22526 -0.00023 0.00000 -0.00447 -0.00398 2.22128 D1 0.00167 -0.00002 0.00000 -0.00180 -0.00180 -0.00013 D2 -2.89363 0.00000 0.00000 0.00070 0.00082 -2.89281 D3 2.89547 -0.00003 0.00000 -0.00294 -0.00307 2.89240 D4 0.00017 0.00000 0.00000 -0.00045 -0.00045 -0.00028 D5 2.98878 0.00009 0.00000 -0.00096 -0.00111 2.98767 D6 -0.58187 0.00011 0.00000 0.00108 0.00106 -0.58081 D7 1.15450 0.00003 0.00000 -0.00158 -0.00194 1.15256 D8 0.09595 0.00009 0.00000 0.00017 0.00015 0.09610 D9 2.80848 0.00012 0.00000 0.00221 0.00232 2.81080 D10 -1.73833 0.00003 0.00000 -0.00045 -0.00068 -1.73901 D11 -2.98590 -0.00010 0.00000 -0.00127 -0.00112 -2.98702 D12 0.57696 -0.00009 0.00000 0.00253 0.00255 0.57951 D13 -1.15386 0.00001 0.00000 0.00160 0.00197 -1.15189 D14 -0.09154 -0.00011 0.00000 -0.00376 -0.00373 -0.09528 D15 -2.81187 -0.00011 0.00000 0.00005 -0.00006 -2.81193 D16 1.74049 -0.00001 0.00000 -0.00088 -0.00064 1.73985 D17 -0.54452 0.00002 0.00000 -0.00305 -0.00298 -0.54749 D18 1.56434 0.00000 0.00000 -0.00330 -0.00330 1.56104 D19 -2.71938 0.00000 0.00000 -0.00331 -0.00330 -2.72269 D20 3.00657 0.00003 0.00000 -0.00017 -0.00009 3.00648 D21 -1.16776 0.00000 0.00000 -0.00041 -0.00041 -1.16817 D22 0.83170 0.00000 0.00000 -0.00043 -0.00042 0.83129 D23 1.21310 0.00011 0.00000 0.00217 0.00229 1.21539 D24 -2.96124 0.00009 0.00000 0.00192 0.00197 -2.95927 D25 -0.96177 0.00008 0.00000 0.00190 0.00196 -0.95980 D26 -0.98557 -0.00001 0.00000 -0.01792 -0.01650 -1.00207 D27 0.99952 -0.00006 0.00000 -0.00210 -0.00249 0.99703 D28 -3.03442 -0.00021 0.00000 -0.00498 -0.00489 -3.03931 D29 1.12605 0.00016 0.00000 -0.01449 -0.01323 1.11282 D30 3.11113 0.00011 0.00000 0.00132 0.00078 3.11192 D31 -0.92280 -0.00004 0.00000 -0.00156 -0.00162 -0.92442 D32 -3.11045 0.00025 0.00000 -0.01661 -0.01505 -3.12551 D33 -1.12537 0.00020 0.00000 -0.00080 -0.00104 -1.12641 D34 1.12388 0.00006 0.00000 -0.00368 -0.00344 1.12044 D35 2.72748 0.00000 0.00000 -0.00010 -0.00010 2.72737 D36 -1.55593 0.00000 0.00000 -0.00028 -0.00027 -1.55620 D37 0.55297 -0.00004 0.00000 -0.00085 -0.00092 0.55205 D38 -0.83116 0.00003 0.00000 0.00266 0.00264 -0.82852 D39 1.16862 0.00003 0.00000 0.00248 0.00247 1.17109 D40 -3.00567 -0.00001 0.00000 0.00191 0.00182 -3.00385 D41 0.96393 -0.00010 0.00000 -0.00108 -0.00115 0.96278 D42 2.96371 -0.00010 0.00000 -0.00126 -0.00131 2.96240 D43 -1.21058 -0.00014 0.00000 -0.00183 -0.00196 -1.21255 D44 0.98955 0.00003 0.00000 0.01548 0.01409 1.00365 D45 3.03812 0.00018 0.00000 0.00294 0.00283 3.04095 D46 -0.99603 0.00004 0.00000 0.00025 0.00063 -0.99540 D47 -1.12255 -0.00012 0.00000 0.01250 0.01127 -1.11127 D48 0.92602 0.00003 0.00000 -0.00004 0.00001 0.92603 D49 -3.10813 -0.00012 0.00000 -0.00272 -0.00219 -3.11032 D50 3.11385 -0.00021 0.00000 0.01443 0.01290 3.12675 D51 -1.12077 -0.00006 0.00000 0.00189 0.00164 -1.11913 D52 1.12827 -0.00020 0.00000 -0.00080 -0.00056 1.12771 D53 -0.00480 0.00001 0.00000 0.00193 0.00193 -0.00287 D54 -2.10294 0.00008 0.00000 0.00280 0.00285 -2.10009 D55 2.16191 0.00006 0.00000 0.00275 0.00278 2.16469 D56 -2.17128 -0.00006 0.00000 0.00055 0.00052 -2.17077 D57 2.01376 0.00000 0.00000 0.00143 0.00144 2.01520 D58 -0.00457 -0.00001 0.00000 0.00137 0.00137 -0.00320 D59 2.09292 -0.00006 0.00000 0.00096 0.00092 2.09384 D60 -0.00522 0.00000 0.00000 0.00184 0.00184 -0.00338 D61 -2.02356 -0.00001 0.00000 0.00178 0.00177 -2.02179 D62 -1.59148 0.00007 0.00000 -0.19477 -0.19374 -1.78522 D63 2.56050 -0.00027 0.00000 -0.18696 -0.18796 2.37253 D64 0.49692 -0.00139 0.00000 -0.20322 -0.20351 0.29341 D65 1.58892 0.00002 0.00000 0.19723 0.19621 1.78513 D66 -2.56387 0.00037 0.00000 0.19028 0.19127 -2.37260 D67 -0.49949 0.00145 0.00000 0.20556 0.20586 -0.29362 D68 -2.27463 0.00135 0.00000 0.11706 0.11788 -2.15675 D69 2.35875 0.00089 0.00000 0.11536 0.11552 2.47427 D70 -0.30500 0.00129 0.00000 0.12212 0.12301 -0.18199 D71 2.27687 -0.00142 0.00000 -0.11906 -0.11993 2.15694 D72 0.31178 -0.00139 0.00000 -0.12829 -0.12924 0.18253 D73 -2.36287 -0.00088 0.00000 -0.11183 -0.11211 -2.47498 D74 -0.00202 0.00000 0.00000 0.00105 0.00105 -0.00098 D75 1.90212 0.00023 0.00000 0.01758 0.01826 1.92038 D76 -1.76874 -0.00024 0.00000 -0.00382 -0.00386 -1.77260 D77 -1.90856 -0.00015 0.00000 -0.01242 -0.01313 -1.92169 D78 -0.00442 0.00008 0.00000 0.00412 0.00409 -0.00033 D79 2.60791 -0.00039 0.00000 -0.01728 -0.01803 2.58987 D80 1.77407 0.00019 0.00000 -0.00156 -0.00154 1.77253 D81 -2.60497 0.00042 0.00000 0.01497 0.01568 -2.58929 D82 0.00736 -0.00005 0.00000 -0.00643 -0.00644 0.00092 Item Value Threshold Converged? Maximum Force 0.002500 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.360846 0.001800 NO RMS Displacement 0.055214 0.001200 NO Predicted change in Energy=-1.113369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786442 -0.705879 1.529841 2 6 0 -0.787443 0.705940 1.530214 3 6 0 -1.109998 1.366980 0.359370 4 6 0 -1.108250 -1.366546 0.358543 5 1 0 -0.319086 -1.245250 2.349842 6 1 0 -0.321081 1.245549 2.350627 7 1 0 -0.973326 2.445977 0.306663 8 1 0 -0.970655 -2.445399 0.305347 9 6 0 -2.116084 -0.778832 -0.607224 10 1 0 -1.946105 -1.172487 -1.618327 11 1 0 -3.113230 -1.139174 -0.319028 12 6 0 -2.115498 0.778629 -0.608400 13 1 0 -3.113330 1.140176 -0.324123 14 1 0 -1.941986 1.170725 -1.619540 15 6 0 2.580908 -0.000789 0.174398 16 1 0 3.468239 -0.000496 -0.482433 17 1 0 2.879068 -0.001729 1.226785 18 8 0 1.783837 -1.144877 -0.098326 19 8 0 1.784587 1.144058 -0.096771 20 6 0 0.716669 -0.691284 -0.872048 21 1 0 0.388447 -1.345108 -1.668412 22 6 0 0.717278 0.692312 -0.871324 23 1 0 0.389052 1.347714 -1.666340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411820 0.000000 3 C 2.402381 1.382712 0.000000 4 C 1.382744 2.402276 2.733527 0.000000 5 H 1.087080 2.167554 3.378057 2.145406 0.000000 6 H 2.167562 1.087083 2.145284 3.378029 2.490800 7 H 3.386043 2.135265 1.088895 3.815263 4.269399 8 H 2.135240 3.385971 3.815307 1.088892 2.458629 9 C 2.517999 2.922067 2.559497 1.514544 3.491560 10 H 3.387256 3.845035 3.325546 2.155847 4.289388 11 H 3.003333 3.497632 3.279325 2.128555 3.865406 12 C 2.922709 2.518468 1.514518 2.559551 4.009286 13 H 3.501358 3.006140 2.128836 3.281773 4.544023 14 H 3.843894 3.386730 2.155644 3.323503 4.922066 15 C 3.697759 3.699120 3.940532 3.938158 3.832910 16 H 4.759109 4.760319 4.851688 4.849493 4.890299 17 H 3.744814 3.746488 4.305626 4.302938 3.610511 18 O 3.074082 3.562183 3.859170 2.936331 3.228914 19 O 3.560663 3.074795 2.938772 3.857324 4.014990 20 C 2.833483 3.159977 3.014889 2.302317 3.429321 21 H 3.466670 3.977527 3.703060 2.519743 4.081291 22 C 3.159384 2.834036 2.304066 3.013972 3.899245 23 H 3.976758 3.466118 2.520123 3.702603 4.832663 6 7 8 9 10 6 H 0.000000 7 H 2.458504 0.000000 8 H 4.269451 4.891377 0.000000 9 C 4.008621 3.541254 2.218612 0.000000 10 H 4.923434 4.212502 2.504462 1.098265 0.000000 11 H 4.539831 4.221847 2.585865 1.098728 1.746846 12 C 3.491961 2.218546 3.541180 1.557461 2.203520 13 H 3.868081 2.585077 4.224173 2.181109 2.895823 14 H 4.288958 2.504960 4.210110 2.203603 2.343216 15 C 3.835475 4.317029 4.313567 4.824730 5.008052 16 H 4.892628 5.131803 5.128540 5.639685 5.654992 17 H 3.613818 4.656053 4.651982 5.377641 5.722554 18 O 4.017735 4.545349 3.072709 3.949982 4.027857 19 O 3.230154 3.076335 4.542825 4.378733 4.647534 20 C 3.900498 3.753379 2.703746 2.846452 2.806930 21 H 4.834006 4.486388 2.636953 2.778392 2.341460 22 C 3.430048 2.705760 3.752187 3.203429 3.336031 23 H 4.080533 2.637233 4.485984 3.452482 3.436084 11 12 13 14 15 11 H 0.000000 12 C 2.181095 0.000000 13 H 2.279356 1.098726 0.000000 14 H 2.898065 1.098294 1.746736 0.000000 15 C 5.827744 4.824572 5.828780 5.004720 0.000000 16 H 6.681244 5.639239 6.681560 5.651133 1.103986 17 H 6.292135 5.377969 6.294291 5.720032 1.093809 18 O 4.902042 4.377770 5.408761 4.643044 1.420787 19 O 5.408434 3.950439 4.903193 4.025777 1.420681 20 C 3.895455 3.201770 4.280580 3.330806 2.246601 21 H 3.758322 3.450163 4.499577 3.429682 3.163863 22 C 4.281609 2.846261 3.895327 2.803639 2.246562 23 H 4.501760 2.777745 3.756501 2.338216 3.164018 16 17 18 19 20 16 H 0.000000 17 H 1.807913 0.000000 18 O 2.072282 2.064518 0.000000 19 O 2.072058 2.064586 2.288935 0.000000 20 C 2.863585 3.091367 1.394001 2.260527 0.000000 21 H 3.563656 4.048460 2.110066 3.258099 1.081393 22 C 2.863390 3.091454 2.260606 1.393971 1.383597 23 H 3.563803 4.048622 3.258389 2.110104 2.212633 21 22 23 21 H 0.000000 22 C 2.212366 0.000000 23 H 2.692823 1.081357 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816614 0.705085 1.467388 2 6 0 0.818004 -0.706734 1.466790 3 6 0 1.106135 -1.366910 0.286519 4 6 0 1.103632 1.366615 0.287566 5 1 0 0.373451 1.243781 2.301148 6 1 0 0.376135 -1.247017 2.300214 7 1 0 0.968260 -2.445912 0.237139 8 1 0 0.964242 2.445463 0.239163 9 6 0 2.082762 0.779826 -0.707837 10 1 0 1.882991 1.174098 -1.713236 11 1 0 3.087862 1.140265 -0.448874 12 6 0 2.082558 -0.777634 -0.710033 13 1 0 3.088421 -1.139081 -0.455489 14 1 0 1.879465 -1.169114 -1.715889 15 6 0 -2.588982 -0.000079 0.211172 16 1 0 -3.495261 -0.000194 -0.419259 17 1 0 -2.856039 0.000082 1.271878 18 8 0 -1.800590 1.144416 -0.084132 19 8 0 -1.800681 -1.144519 -0.084080 20 6 0 -0.756536 0.691640 -0.889230 21 1 0 -0.452069 1.346082 -1.694473 22 6 0 -0.756753 -0.691957 -0.889410 23 1 0 -0.451893 -1.346741 -1.694179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521673 0.9973183 0.9259993 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 648.8382114345 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001072 0.001345 0.000413 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577187 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071182 0.000090069 -0.000099701 2 6 0.000047303 -0.000082921 -0.000122996 3 6 0.000056011 -0.000094384 0.000101142 4 6 0.000017327 0.000081365 0.000108482 5 1 -0.000011099 0.000005964 0.000011042 6 1 -0.000012985 -0.000005360 0.000013217 7 1 0.000029388 0.000007027 0.000049187 8 1 0.000032191 -0.000007518 0.000041747 9 6 -0.000034616 -0.000068554 -0.000004662 10 1 0.000008102 -0.000019461 -0.000018330 11 1 -0.000008770 -0.000006449 -0.000028891 12 6 -0.000032115 0.000071322 -0.000003500 13 1 -0.000007901 0.000006247 -0.000016893 14 1 -0.000002932 0.000018383 -0.000018489 15 6 -0.000270195 -0.000051753 -0.001213449 16 1 0.000595340 -0.000013800 0.000268678 17 1 -0.000222109 0.000013737 -0.000127891 18 8 -0.000881558 0.000166860 0.000148439 19 8 -0.000983649 -0.000102128 0.000151370 20 6 0.000842753 0.000322897 0.000305643 21 1 -0.000081396 -0.000010747 0.000060686 22 6 0.000915164 -0.000327562 0.000345736 23 1 -0.000065438 0.000006767 0.000049433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213449 RMS 0.000294102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928202 RMS 0.000148507 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00190 0.00409 0.00436 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25513 0.25782 0.25890 0.28657 Eigenvalues --- 0.29154 0.29884 0.30411 0.31511 0.31911 Eigenvalues --- 0.31964 0.32745 0.33964 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39082 Eigenvalues --- 0.41529 0.41590 0.43841 Eigenvectors required to have negative eigenvalues: R11 R8 D81 D79 D69 1 0.56214 0.56165 -0.17449 0.17440 0.15645 D73 R24 D6 D12 D37 1 -0.15621 -0.12390 0.11769 -0.11761 -0.11202 RFO step: Lambda0=5.467456400D-07 Lambda=-1.95187339D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00298771 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66795 -0.00015 0.00000 -0.00073 -0.00073 2.66723 R2 2.61301 -0.00009 0.00000 -0.00018 -0.00018 2.61282 R3 2.05428 0.00000 0.00000 0.00003 0.00003 2.05432 R4 2.61295 -0.00011 0.00000 0.00039 0.00039 2.61333 R5 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R6 2.05771 0.00001 0.00000 0.00007 0.00007 2.05778 R7 2.86202 0.00002 0.00000 0.00044 0.00044 2.86246 R8 4.35405 -0.00004 0.00000 -0.00941 -0.00941 4.34465 R9 2.05771 0.00001 0.00000 0.00005 0.00005 2.05776 R10 2.86207 0.00002 0.00000 -0.00002 -0.00002 2.86206 R11 4.35075 -0.00004 0.00000 0.00300 0.00300 4.35374 R12 2.07542 0.00002 0.00000 0.00016 0.00016 2.07559 R13 2.07630 0.00000 0.00000 0.00003 0.00003 2.07632 R14 2.94318 0.00002 0.00000 0.00036 0.00036 2.94353 R15 2.07629 0.00001 0.00000 -0.00004 -0.00004 2.07625 R16 2.07547 0.00002 0.00000 0.00003 0.00003 2.07550 R17 2.08623 0.00032 0.00000 0.00094 0.00094 2.08717 R18 2.06700 -0.00019 0.00000 -0.00043 -0.00043 2.06656 R19 2.68490 -0.00018 0.00000 -0.00015 -0.00015 2.68475 R20 2.68470 -0.00011 0.00000 -0.00044 -0.00044 2.68426 R21 2.63428 -0.00088 0.00000 -0.00339 -0.00339 2.63089 R22 2.63422 -0.00093 0.00000 -0.00204 -0.00204 2.63218 R23 2.04354 -0.00001 0.00000 -0.00012 -0.00012 2.04342 R24 2.61462 -0.00030 0.00000 -0.00040 -0.00040 2.61422 R25 2.04347 -0.00001 0.00000 0.00016 0.00016 2.04363 A1 2.06900 0.00000 0.00000 0.00022 0.00022 2.06922 A2 2.09009 -0.00001 0.00000 0.00012 0.00012 2.09022 A3 2.09666 0.00001 0.00000 -0.00004 -0.00004 2.09662 A4 2.06919 0.00001 0.00000 -0.00059 -0.00059 2.06860 A5 2.09010 -0.00001 0.00000 0.00028 0.00028 2.09038 A6 2.09650 0.00001 0.00000 0.00043 0.00043 2.09693 A7 2.07766 -0.00002 0.00000 -0.00071 -0.00071 2.07695 A8 2.10626 0.00005 0.00000 -0.00103 -0.00103 2.10523 A9 1.69845 -0.00006 0.00000 0.00173 0.00173 1.70018 A10 2.02344 -0.00002 0.00000 0.00012 0.00012 2.02355 A11 1.73631 0.00001 0.00000 -0.00036 -0.00036 1.73595 A12 1.64232 0.00004 0.00000 0.00255 0.00255 1.64487 A13 2.07757 -0.00002 0.00000 -0.00039 -0.00039 2.07718 A14 2.10553 0.00006 0.00000 0.00110 0.00110 2.10663 A15 1.69931 -0.00006 0.00000 -0.00136 -0.00136 1.69794 A16 2.02351 -0.00002 0.00000 0.00028 0.00028 2.02379 A17 1.73586 0.00001 0.00000 0.00013 0.00013 1.73600 A18 1.64367 0.00004 0.00000 -0.00110 -0.00110 1.64257 A19 1.92301 0.00001 0.00000 -0.00029 -0.00029 1.92272 A20 1.88535 0.00003 0.00000 0.00088 0.00088 1.88623 A21 1.96956 -0.00005 0.00000 -0.00042 -0.00043 1.96913 A22 1.83837 -0.00002 0.00000 -0.00032 -0.00032 1.83804 A23 1.93658 0.00002 0.00000 0.00023 0.00023 1.93681 A24 1.90551 0.00001 0.00000 -0.00004 -0.00004 1.90548 A25 1.96952 -0.00005 0.00000 -0.00033 -0.00033 1.96918 A26 1.88576 0.00002 0.00000 -0.00012 -0.00012 1.88564 A27 1.92273 0.00001 0.00000 0.00017 0.00017 1.92290 A28 1.90554 0.00001 0.00000 0.00009 0.00010 1.90563 A29 1.93666 0.00002 0.00000 -0.00003 -0.00003 1.93664 A30 1.83817 -0.00001 0.00000 0.00026 0.00026 1.83843 A31 1.93193 -0.00020 0.00000 -0.00228 -0.00228 1.92966 A32 1.91444 0.00035 0.00000 0.00362 0.00362 1.91806 A33 1.91425 0.00037 0.00000 0.00379 0.00378 1.91803 A34 1.91444 -0.00026 0.00000 -0.00274 -0.00274 1.91170 A35 1.91466 -0.00028 0.00000 -0.00232 -0.00232 1.91234 A36 1.87320 0.00002 0.00000 0.00000 0.00000 1.87319 A37 1.84834 -0.00019 0.00000 -0.00082 -0.00082 1.84753 A38 1.84842 -0.00021 0.00000 -0.00066 -0.00066 1.84776 A39 1.78718 -0.00023 0.00000 -0.00108 -0.00108 1.78611 A40 1.54650 0.00000 0.00000 -0.00280 -0.00280 1.54370 A41 1.86854 0.00002 0.00000 -0.00138 -0.00139 1.86716 A42 2.03126 -0.00004 0.00000 0.00135 0.00135 2.03261 A43 1.90156 0.00013 0.00000 0.00062 0.00062 1.90217 A44 2.22073 0.00001 0.00000 0.00094 0.00093 2.22166 A45 1.78803 -0.00024 0.00000 -0.00171 -0.00171 1.78633 A46 1.86789 0.00001 0.00000 0.00158 0.00158 1.86947 A47 1.54530 0.00000 0.00000 0.00175 0.00175 1.54705 A48 1.90149 0.00015 0.00000 0.00006 0.00006 1.90155 A49 2.03141 -0.00005 0.00000 0.00029 0.00029 2.03170 A50 2.22128 0.00001 0.00000 -0.00138 -0.00138 2.21990 D1 -0.00013 0.00000 0.00000 -0.00052 -0.00052 -0.00065 D2 -2.89281 -0.00001 0.00000 -0.00109 -0.00109 -2.89390 D3 2.89240 0.00001 0.00000 0.00083 0.00083 2.89323 D4 -0.00028 0.00000 0.00000 0.00026 0.00026 -0.00002 D5 2.98767 -0.00001 0.00000 -0.00157 -0.00157 2.98610 D6 -0.58081 0.00000 0.00000 0.00111 0.00111 -0.57971 D7 1.15256 0.00002 0.00000 -0.00079 -0.00079 1.15177 D8 0.09610 -0.00002 0.00000 -0.00295 -0.00295 0.09315 D9 2.81080 -0.00001 0.00000 -0.00027 -0.00027 2.81053 D10 -1.73901 0.00001 0.00000 -0.00216 -0.00217 -1.74117 D11 -2.98702 0.00001 0.00000 -0.00089 -0.00089 -2.98791 D12 0.57951 0.00000 0.00000 0.00340 0.00339 0.58291 D13 -1.15189 -0.00003 0.00000 -0.00047 -0.00047 -1.15235 D14 -0.09528 0.00002 0.00000 -0.00035 -0.00035 -0.09562 D15 -2.81193 0.00001 0.00000 0.00394 0.00394 -2.80799 D16 1.73985 -0.00002 0.00000 0.00008 0.00008 1.73993 D17 -0.54749 0.00001 0.00000 -0.00699 -0.00699 -0.55449 D18 1.56104 0.00001 0.00000 -0.00717 -0.00717 1.55387 D19 -2.72269 0.00001 0.00000 -0.00684 -0.00684 -2.72953 D20 3.00648 0.00001 0.00000 -0.00265 -0.00265 3.00383 D21 -1.16817 0.00001 0.00000 -0.00282 -0.00282 -1.17100 D22 0.83129 0.00001 0.00000 -0.00250 -0.00250 0.82879 D23 1.21539 -0.00002 0.00000 -0.00358 -0.00358 1.21181 D24 -2.95927 -0.00002 0.00000 -0.00375 -0.00375 -2.96302 D25 -0.95980 -0.00002 0.00000 -0.00342 -0.00342 -0.96323 D26 -1.00207 -0.00004 0.00000 -0.00214 -0.00214 -1.00421 D27 0.99703 0.00002 0.00000 -0.00223 -0.00223 0.99480 D28 -3.03931 0.00003 0.00000 -0.00271 -0.00271 -3.04202 D29 1.11282 -0.00008 0.00000 -0.00251 -0.00251 1.11031 D30 3.11192 -0.00002 0.00000 -0.00259 -0.00259 3.10932 D31 -0.92442 -0.00001 0.00000 -0.00307 -0.00307 -0.92749 D32 -3.12551 -0.00009 0.00000 -0.00188 -0.00188 -3.12738 D33 -1.12641 -0.00003 0.00000 -0.00196 -0.00196 -1.12837 D34 1.12044 -0.00002 0.00000 -0.00244 -0.00244 1.11800 D35 2.72737 -0.00002 0.00000 -0.00516 -0.00516 2.72221 D36 -1.55620 -0.00002 0.00000 -0.00521 -0.00522 -1.56141 D37 0.55205 -0.00002 0.00000 -0.00493 -0.00493 0.54712 D38 -0.82852 -0.00001 0.00000 -0.00272 -0.00272 -0.83125 D39 1.17109 -0.00001 0.00000 -0.00278 -0.00278 1.16832 D40 -3.00385 0.00000 0.00000 -0.00249 -0.00249 -3.00634 D41 0.96278 0.00002 0.00000 -0.00309 -0.00309 0.95969 D42 2.96240 0.00002 0.00000 -0.00314 -0.00314 2.95926 D43 -1.21255 0.00002 0.00000 -0.00285 -0.00285 -1.21540 D44 1.00365 0.00003 0.00000 -0.00272 -0.00272 1.00093 D45 3.04095 -0.00003 0.00000 -0.00207 -0.00207 3.03888 D46 -0.99540 -0.00002 0.00000 -0.00241 -0.00241 -0.99780 D47 -1.11127 0.00007 0.00000 -0.00197 -0.00197 -1.11325 D48 0.92603 0.00001 0.00000 -0.00133 -0.00133 0.92470 D49 -3.11032 0.00002 0.00000 -0.00166 -0.00166 -3.11198 D50 3.12675 0.00008 0.00000 -0.00204 -0.00204 3.12471 D51 -1.11913 0.00002 0.00000 -0.00139 -0.00139 -1.12052 D52 1.12771 0.00004 0.00000 -0.00173 -0.00173 1.12598 D53 -0.00287 0.00000 0.00000 0.00728 0.00728 0.00441 D54 -2.10009 -0.00001 0.00000 0.00759 0.00759 -2.09250 D55 2.16469 -0.00001 0.00000 0.00724 0.00724 2.17193 D56 -2.17077 0.00001 0.00000 0.00781 0.00781 -2.16295 D57 2.01520 0.00001 0.00000 0.00811 0.00811 2.02332 D58 -0.00320 0.00000 0.00000 0.00776 0.00776 0.00456 D59 2.09384 0.00001 0.00000 0.00809 0.00809 2.10193 D60 -0.00338 0.00000 0.00000 0.00840 0.00840 0.00502 D61 -2.02179 0.00000 0.00000 0.00805 0.00804 -2.01374 D62 -1.78522 -0.00035 0.00000 -0.00340 -0.00340 -1.78862 D63 2.37253 -0.00017 0.00000 -0.00114 -0.00113 2.37140 D64 0.29341 0.00030 0.00000 0.00316 0.00316 0.29657 D65 1.78513 0.00033 0.00000 0.00517 0.00518 1.79031 D66 -2.37260 0.00015 0.00000 0.00329 0.00329 -2.36931 D67 -0.29362 -0.00031 0.00000 -0.00128 -0.00128 -0.29490 D68 -2.15675 -0.00015 0.00000 -0.00203 -0.00203 -2.15878 D69 2.47427 -0.00001 0.00000 0.00138 0.00138 2.47566 D70 -0.18199 -0.00019 0.00000 -0.00385 -0.00385 -0.18584 D71 2.15694 0.00015 0.00000 -0.00010 -0.00010 2.15684 D72 0.18253 0.00020 0.00000 -0.00110 -0.00110 0.18144 D73 -2.47498 0.00002 0.00000 0.00109 0.00110 -2.47388 D74 -0.00098 0.00000 0.00000 0.00272 0.00272 0.00174 D75 1.92038 -0.00021 0.00000 0.00153 0.00153 1.92192 D76 -1.77260 -0.00002 0.00000 -0.00030 -0.00030 -1.77290 D77 -1.92169 0.00020 0.00000 0.00434 0.00434 -1.91735 D78 -0.00033 -0.00001 0.00000 0.00315 0.00315 0.00282 D79 2.58987 0.00019 0.00000 0.00132 0.00132 2.59119 D80 1.77253 0.00001 0.00000 -0.00175 -0.00175 1.77078 D81 -2.58929 -0.00020 0.00000 -0.00294 -0.00294 -2.59223 D82 0.00092 0.00000 0.00000 -0.00478 -0.00477 -0.00386 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.013840 0.001800 NO RMS Displacement 0.002988 0.001200 NO Predicted change in Energy=-9.499580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786097 -0.706286 1.529479 2 6 0 -0.784433 0.705148 1.529442 3 6 0 -1.105691 1.365834 0.357799 4 6 0 -1.109502 -1.366901 0.358706 5 1 0 -0.320605 -1.246426 2.350057 6 1 0 -0.317731 1.244375 2.349912 7 1 0 -0.967668 2.444701 0.305199 8 1 0 -0.972357 -2.445859 0.305902 9 6 0 -2.115322 -0.778438 -0.608690 10 1 0 -1.941930 -1.170232 -1.620031 11 1 0 -3.113263 -1.139906 -0.324634 12 6 0 -2.115647 0.779210 -0.606737 13 1 0 -3.112212 1.139687 -0.316799 14 1 0 -1.947025 1.173415 -1.617899 15 6 0 2.578848 0.001359 0.173394 16 1 0 3.470449 0.000543 -0.478475 17 1 0 2.873122 0.002360 1.226635 18 8 0 1.781876 -1.143478 -0.096033 19 8 0 1.781925 1.145201 -0.099026 20 6 0 0.717624 -0.692054 -0.871806 21 1 0 0.388064 -1.347809 -1.665943 22 6 0 0.715879 0.691329 -0.872131 23 1 0 0.387266 1.344432 -1.668988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411435 0.000000 3 C 2.401803 1.382917 0.000000 4 C 1.382647 2.402016 2.732738 0.000000 5 H 1.087098 2.167300 3.377774 2.145309 0.000000 6 H 2.167384 1.087082 2.145727 3.377953 2.490802 7 H 3.385343 2.135039 1.088931 3.814615 4.269023 8 H 2.134935 3.385441 3.814378 1.088920 2.458046 9 C 2.518692 2.922996 2.559563 1.514536 3.492020 10 H 3.386829 3.843961 3.323063 2.155694 4.289068 11 H 3.006903 3.502181 3.282498 2.129211 3.868367 12 C 2.921955 2.518110 1.514751 2.559336 4.008492 13 H 3.496737 3.002663 2.128932 3.278741 4.538582 14 H 3.845390 3.387721 2.155981 3.325902 4.923977 15 C 3.696293 3.694028 3.933399 3.938325 3.834274 16 H 4.759167 4.757333 4.848137 4.852497 4.891586 17 H 3.739489 3.736752 4.294752 4.299938 3.608523 18 O 3.070490 3.556055 3.852357 2.935434 3.227132 19 O 3.560165 3.071116 2.931842 3.857529 4.017278 20 C 2.833293 3.158218 3.011862 2.303902 3.430109 21 H 3.464236 3.974905 3.700094 2.518387 4.079308 22 C 3.158637 2.831728 2.299088 3.013849 3.900217 23 H 3.976483 3.465764 2.517389 3.701782 4.833876 6 7 8 9 10 6 H 0.000000 7 H 2.458466 0.000000 8 H 4.268997 4.890562 0.000000 9 C 4.009543 3.541317 2.218815 0.000000 10 H 4.922276 4.209921 2.505297 1.098352 0.000000 11 H 4.544556 4.224887 2.585840 1.098742 1.746710 12 C 3.491511 2.218861 3.541340 1.557649 2.203921 13 H 3.864121 2.586312 4.221715 2.181329 2.898914 14 H 4.289891 2.504718 4.213091 2.203760 2.343654 15 C 3.830468 4.308720 4.314799 4.822341 5.002643 16 H 4.888476 5.126883 5.132119 5.641329 5.653999 17 H 3.603595 4.643893 4.650724 5.372396 5.715174 18 O 4.011588 4.538282 3.073035 3.947685 4.023682 19 O 3.227335 3.067957 4.543759 4.375920 4.641313 20 C 3.898869 3.750304 2.705339 2.846449 2.803877 21 H 4.831631 4.484032 2.635267 2.776492 2.337202 22 C 3.428669 2.700879 3.752313 3.200831 3.329973 23 H 4.081494 2.635119 4.484983 3.448733 3.427986 11 12 13 14 15 11 H 0.000000 12 C 2.181244 0.000000 13 H 2.279607 1.098703 0.000000 14 H 2.895531 1.098308 1.746900 0.000000 15 C 5.826719 4.822026 5.824452 5.006593 0.000000 16 H 6.683529 5.641563 6.682455 5.658882 1.104485 17 H 6.288721 5.371458 6.284897 5.718091 1.093579 18 O 4.900475 4.375869 5.404967 4.646372 1.420707 19 O 5.406985 3.947504 4.898983 4.026518 1.420448 20 C 3.895596 3.203483 4.281466 3.337212 2.244420 21 H 3.755213 3.451767 4.501084 3.436789 3.162744 22 C 4.279662 2.845294 3.894060 2.807070 2.244957 23 H 4.498103 2.777126 3.757217 2.341105 3.162475 16 17 18 19 20 16 H 0.000000 17 H 1.806711 0.000000 18 O 2.075168 2.062332 0.000000 19 O 2.074930 2.062565 2.288680 0.000000 20 C 2.865736 3.087367 1.392206 2.259520 0.000000 21 H 3.567804 4.045427 2.109284 3.257787 1.081332 22 C 2.867020 3.087587 2.259467 1.392890 1.383384 23 H 3.567825 4.045401 3.257118 2.109395 2.211767 21 22 23 21 H 0.000000 22 C 2.212620 0.000000 23 H 2.692243 1.081440 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816457 0.708392 1.465770 2 6 0 0.813869 -0.703039 1.468226 3 6 0 1.100345 -1.365956 0.288848 4 6 0 1.105969 1.366774 0.284910 5 1 0 0.375479 1.250264 2.298653 6 1 0 0.370971 -1.240531 2.302906 7 1 0 0.960139 -2.444813 0.242168 8 1 0 0.968047 2.445736 0.234265 9 6 0 2.082727 0.775947 -0.710422 10 1 0 1.880134 1.166131 -1.716946 11 1 0 3.088774 1.137196 -0.456253 12 6 0 2.082089 -0.781695 -0.705781 13 1 0 3.086459 -1.142378 -0.444442 14 1 0 1.883755 -1.177512 -1.710905 15 6 0 -2.587114 0.000798 0.209744 16 1 0 -3.497368 0.001127 -0.415814 17 1 0 -2.850508 0.001809 1.271129 18 8 0 -1.797600 1.144610 -0.084821 19 8 0 -1.799235 -1.144069 -0.083848 20 6 0 -0.756750 0.691109 -0.890556 21 1 0 -0.450091 1.345271 -1.695112 22 6 0 -0.755921 -0.692273 -0.888535 23 1 0 -0.451144 -1.346971 -1.693516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528529 0.9986168 0.9271199 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 649.0803330955 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001087 0.000181 0.000421 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585523 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021976 -0.000006927 0.000039560 2 6 0.000013898 0.000032644 -0.000043438 3 6 -0.000047387 -0.000010347 0.000056680 4 6 0.000059320 -0.000036688 -0.000030855 5 1 0.000011080 0.000000268 -0.000009286 6 1 0.000029413 -0.000004834 -0.000016565 7 1 0.000009158 -0.000002032 0.000001911 8 1 -0.000028545 -0.000005914 0.000024597 9 6 -0.000027288 0.000003689 -0.000010406 10 1 0.000001744 0.000005586 0.000004847 11 1 0.000008454 -0.000006333 0.000001155 12 6 0.000058395 0.000017455 -0.000009656 13 1 -0.000001968 0.000004043 -0.000003657 14 1 0.000004523 -0.000003228 -0.000001974 15 6 0.000129652 -0.000035969 0.000120733 16 1 -0.000019089 -0.000011593 -0.000029318 17 1 0.000030982 0.000015363 0.000027900 18 8 0.000132529 0.000049764 0.000083699 19 8 -0.000101669 -0.000041052 0.000102997 20 6 -0.000254078 0.000042099 -0.000079772 21 1 0.000000982 0.000017575 -0.000027912 22 6 0.000040849 -0.000021800 -0.000211222 23 1 -0.000028979 -0.000001768 0.000009983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254078 RMS 0.000057939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209862 RMS 0.000028840 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00056 0.00227 0.00406 0.00478 Eigenvalues --- 0.01344 0.01450 0.01499 0.01608 0.02305 Eigenvalues --- 0.02370 0.02528 0.02847 0.03213 0.03495 Eigenvalues --- 0.03607 0.04080 0.04362 0.04644 0.05188 Eigenvalues --- 0.05189 0.05475 0.07197 0.07200 0.07503 Eigenvalues --- 0.07546 0.07945 0.08524 0.09184 0.09437 Eigenvalues --- 0.09576 0.10161 0.10658 0.10958 0.11804 Eigenvalues --- 0.11868 0.12631 0.14564 0.18600 0.18980 Eigenvalues --- 0.23122 0.25513 0.25797 0.25891 0.28658 Eigenvalues --- 0.29163 0.29884 0.30412 0.31511 0.31911 Eigenvalues --- 0.31970 0.32755 0.33974 0.35270 0.35270 Eigenvalues --- 0.35972 0.36064 0.37428 0.38792 0.39115 Eigenvalues --- 0.41531 0.41592 0.43841 Eigenvectors required to have negative eigenvalues: R11 R8 D81 D79 D69 1 0.56346 0.56140 -0.17418 0.17396 0.15665 D73 R24 D6 D12 D80 1 -0.15616 -0.12352 0.11795 -0.11669 -0.11271 RFO step: Lambda0=1.406301974D-09 Lambda=-5.56094476D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06189853 RMS(Int)= 0.00236175 Iteration 2 RMS(Cart)= 0.00293429 RMS(Int)= 0.00063137 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00063136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00001 0.00000 0.00049 0.00064 2.66787 R2 2.61282 0.00002 0.00000 0.00064 0.00070 2.61352 R3 2.05432 0.00000 0.00000 -0.00038 -0.00038 2.05393 R4 2.61333 -0.00004 0.00000 -0.00163 -0.00155 2.61179 R5 2.05429 0.00000 0.00000 -0.00007 -0.00007 2.05422 R6 2.05778 0.00000 0.00000 -0.00049 -0.00049 2.05729 R7 2.86246 -0.00002 0.00000 -0.00028 -0.00026 2.86221 R8 4.34465 -0.00003 0.00000 -0.03110 -0.03112 4.31352 R9 2.05776 0.00000 0.00000 0.00049 0.00049 2.05825 R10 2.86206 0.00002 0.00000 -0.00047 -0.00048 2.86157 R11 4.35374 -0.00002 0.00000 0.01570 0.01564 4.36938 R12 2.07559 -0.00001 0.00000 0.00136 0.00136 2.07694 R13 2.07632 0.00000 0.00000 -0.00054 -0.00054 2.07578 R14 2.94353 0.00003 0.00000 0.00070 0.00069 2.94422 R15 2.07625 0.00000 0.00000 0.00058 0.00058 2.07683 R16 2.07550 0.00000 0.00000 -0.00184 -0.00184 2.07366 R17 2.08717 0.00000 0.00000 0.00059 0.00059 2.08777 R18 2.06656 0.00003 0.00000 0.00101 0.00101 2.06757 R19 2.68475 0.00001 0.00000 -0.00043 -0.00015 2.68459 R20 2.68426 0.00007 0.00000 0.00024 0.00059 2.68484 R21 2.63089 0.00021 0.00000 0.00820 0.00803 2.63891 R22 2.63218 0.00007 0.00000 0.00987 0.00979 2.64197 R23 2.04342 0.00001 0.00000 -0.00001 -0.00001 2.04341 R24 2.61422 -0.00007 0.00000 -0.00145 -0.00199 2.61223 R25 2.04363 0.00000 0.00000 0.00024 0.00024 2.04386 A1 2.06922 -0.00001 0.00000 0.00308 0.00227 2.07150 A2 2.09022 0.00001 0.00000 -0.00056 -0.00017 2.09005 A3 2.09662 0.00000 0.00000 -0.00556 -0.00522 2.09140 A4 2.06860 0.00001 0.00000 -0.00267 -0.00343 2.06517 A5 2.09038 -0.00001 0.00000 -0.00027 0.00013 2.09051 A6 2.09693 -0.00001 0.00000 0.00304 0.00341 2.10034 A7 2.07695 -0.00001 0.00000 0.00075 0.00081 2.07775 A8 2.10523 0.00001 0.00000 -0.01582 -0.01697 2.08826 A9 1.70018 -0.00001 0.00000 0.00641 0.00692 1.70710 A10 2.02355 0.00001 0.00000 0.00572 0.00656 2.03011 A11 1.73595 0.00000 0.00000 -0.01203 -0.01188 1.72407 A12 1.64487 -0.00001 0.00000 0.02772 0.02714 1.67201 A13 2.07718 -0.00001 0.00000 -0.00378 -0.00369 2.07349 A14 2.10663 0.00000 0.00000 0.01809 0.01678 2.12340 A15 1.69794 -0.00002 0.00000 -0.01604 -0.01549 1.68246 A16 2.02379 0.00001 0.00000 -0.00413 -0.00323 2.02056 A17 1.73600 0.00003 0.00000 0.01696 0.01721 1.75321 A18 1.64257 -0.00001 0.00000 -0.02473 -0.02533 1.61725 A19 1.92272 0.00000 0.00000 -0.00797 -0.00686 1.91585 A20 1.88623 0.00000 0.00000 0.01157 0.01270 1.89893 A21 1.96913 -0.00001 0.00000 -0.00222 -0.00583 1.96330 A22 1.83804 0.00000 0.00000 -0.00418 -0.00471 1.83333 A23 1.93681 0.00000 0.00000 0.00111 0.00201 1.93882 A24 1.90548 0.00001 0.00000 0.00201 0.00322 1.90870 A25 1.96918 0.00000 0.00000 0.00205 -0.00166 1.96752 A26 1.88564 0.00000 0.00000 -0.01098 -0.00996 1.87568 A27 1.92290 0.00000 0.00000 0.00737 0.00865 1.93155 A28 1.90563 0.00000 0.00000 -0.00123 -0.00011 1.90552 A29 1.93664 0.00000 0.00000 -0.00192 -0.00088 1.93576 A30 1.83843 0.00000 0.00000 0.00448 0.00393 1.84236 A31 1.92966 0.00001 0.00000 0.00295 0.00295 1.93261 A32 1.91806 0.00000 0.00000 -0.00212 -0.00208 1.91597 A33 1.91803 0.00001 0.00000 -0.00100 -0.00094 1.91710 A34 1.91170 0.00005 0.00000 0.00384 0.00382 1.91551 A35 1.91234 0.00004 0.00000 0.00329 0.00324 1.91558 A36 1.87319 -0.00010 0.00000 -0.00721 -0.00728 1.86592 A37 1.84753 0.00006 0.00000 0.00222 0.00152 1.84904 A38 1.84776 0.00009 0.00000 0.00024 -0.00022 1.84755 A39 1.78611 -0.00001 0.00000 0.00900 0.00971 1.79582 A40 1.54370 0.00002 0.00000 -0.00962 -0.00913 1.53458 A41 1.86716 0.00002 0.00000 -0.00334 -0.00452 1.86263 A42 2.03261 0.00004 0.00000 0.00514 0.00523 2.03784 A43 1.90217 -0.00004 0.00000 -0.00624 -0.00609 1.89609 A44 2.22166 -0.00001 0.00000 0.00447 0.00425 2.22591 A45 1.78633 -0.00006 0.00000 -0.03493 -0.03432 1.75200 A46 1.86947 0.00001 0.00000 0.00489 0.00369 1.87316 A47 1.54705 0.00000 0.00000 0.01963 0.02010 1.56715 A48 1.90155 -0.00001 0.00000 -0.00024 -0.00014 1.90141 A49 2.03170 0.00003 0.00000 0.00248 0.00275 2.03445 A50 2.21990 0.00001 0.00000 0.00101 0.00065 2.22055 D1 -0.00065 0.00001 0.00000 0.03281 0.03284 0.03219 D2 -2.89390 0.00002 0.00000 0.03195 0.03188 -2.86201 D3 2.89323 0.00000 0.00000 0.01839 0.01850 2.91173 D4 -0.00002 0.00000 0.00000 0.01752 0.01754 0.01752 D5 2.98610 0.00000 0.00000 -0.00671 -0.00644 2.97966 D6 -0.57971 0.00000 0.00000 0.01935 0.02006 -0.55965 D7 1.15177 -0.00002 0.00000 -0.01585 -0.01626 1.13551 D8 0.09315 0.00001 0.00000 0.00703 0.00718 0.10033 D9 2.81053 0.00002 0.00000 0.03309 0.03368 2.84422 D10 -1.74117 0.00000 0.00000 -0.00211 -0.00264 -1.74381 D11 -2.98791 0.00000 0.00000 -0.00989 -0.01005 -2.99795 D12 0.58291 -0.00002 0.00000 0.01323 0.01261 0.59552 D13 -1.15235 -0.00001 0.00000 -0.01995 -0.01960 -1.17196 D14 -0.09562 0.00000 0.00000 -0.00951 -0.00957 -0.10519 D15 -2.80799 -0.00003 0.00000 0.01361 0.01309 -2.79491 D16 1.73993 -0.00001 0.00000 -0.01957 -0.01912 1.72081 D17 -0.55449 0.00002 0.00000 -0.11568 -0.11562 -0.67010 D18 1.55387 0.00001 0.00000 -0.12344 -0.12353 1.43034 D19 -2.72953 0.00001 0.00000 -0.12032 -0.11988 -2.84940 D20 3.00383 0.00000 0.00000 -0.09227 -0.09241 2.91142 D21 -1.17100 0.00000 0.00000 -0.10003 -0.10033 -1.27133 D22 0.82879 -0.00001 0.00000 -0.09691 -0.09667 0.73212 D23 1.21181 0.00000 0.00000 -0.09405 -0.09447 1.11734 D24 -2.96302 0.00000 0.00000 -0.10181 -0.10238 -3.06540 D25 -0.96323 0.00000 0.00000 -0.09869 -0.09873 -1.06196 D26 -1.00421 0.00003 0.00000 -0.04209 -0.04210 -1.04631 D27 0.99480 0.00000 0.00000 -0.05581 -0.05568 0.93912 D28 -3.04202 0.00001 0.00000 -0.04629 -0.04634 -3.08835 D29 1.11031 0.00002 0.00000 -0.04260 -0.04241 1.06790 D30 3.10932 -0.00001 0.00000 -0.05631 -0.05599 3.05334 D31 -0.92749 0.00000 0.00000 -0.04680 -0.04665 -0.97414 D32 -3.12738 0.00002 0.00000 -0.03250 -0.03167 3.12413 D33 -1.12837 -0.00001 0.00000 -0.04621 -0.04525 -1.17362 D34 1.11800 0.00000 0.00000 -0.03670 -0.03591 1.08209 D35 2.72221 -0.00001 0.00000 -0.12769 -0.12815 2.59406 D36 -1.56141 -0.00001 0.00000 -0.13047 -0.13041 -1.69182 D37 0.54712 -0.00001 0.00000 -0.12142 -0.12135 0.42577 D38 -0.83125 -0.00001 0.00000 -0.10252 -0.10270 -0.93395 D39 1.16832 -0.00001 0.00000 -0.10530 -0.10496 1.06335 D40 -3.00634 -0.00001 0.00000 -0.09626 -0.09590 -3.10224 D41 0.95969 0.00001 0.00000 -0.09689 -0.09684 0.86286 D42 2.95926 0.00001 0.00000 -0.09967 -0.09910 2.86016 D43 -1.21540 0.00002 0.00000 -0.09063 -0.09004 -1.30543 D44 1.00093 -0.00004 0.00000 -0.06329 -0.06341 0.93752 D45 3.03888 0.00000 0.00000 -0.05951 -0.05942 2.97946 D46 -0.99780 0.00000 0.00000 -0.05899 -0.05912 -1.05692 D47 -1.11325 -0.00003 0.00000 -0.05921 -0.05949 -1.17273 D48 0.92470 0.00001 0.00000 -0.05544 -0.05549 0.86921 D49 -3.11198 0.00001 0.00000 -0.05492 -0.05520 3.11601 D50 3.12471 -0.00005 0.00000 -0.05224 -0.05309 3.07162 D51 -1.12052 0.00000 0.00000 -0.04847 -0.04910 -1.16963 D52 1.12598 0.00000 0.00000 -0.04795 -0.04881 1.07717 D53 0.00441 -0.00001 0.00000 0.15670 0.15651 0.16092 D54 -2.09250 0.00000 0.00000 0.17010 0.17020 -1.92230 D55 2.17193 0.00000 0.00000 0.16649 0.16600 2.33792 D56 -2.16295 0.00000 0.00000 0.16802 0.16833 -1.99462 D57 2.02332 0.00000 0.00000 0.18141 0.18202 2.20534 D58 0.00456 0.00000 0.00000 0.17780 0.17782 0.18238 D59 2.10193 -0.00001 0.00000 0.17127 0.17100 2.27293 D60 0.00502 0.00000 0.00000 0.18466 0.18469 0.18971 D61 -2.01374 0.00000 0.00000 0.18105 0.18049 -1.83326 D62 -1.78862 0.00002 0.00000 0.04493 0.04498 -1.74365 D63 2.37140 -0.00001 0.00000 0.04015 0.04019 2.41159 D64 0.29657 -0.00003 0.00000 0.03826 0.03843 0.33500 D65 1.79031 -0.00006 0.00000 -0.03108 -0.03109 1.75922 D66 -2.36931 -0.00002 0.00000 -0.02593 -0.02593 -2.39525 D67 -0.29490 0.00000 0.00000 -0.02369 -0.02380 -0.31871 D68 -2.15878 0.00003 0.00000 -0.03626 -0.03544 -2.19422 D69 2.47566 0.00000 0.00000 -0.03121 -0.03137 2.44429 D70 -0.18584 0.00002 0.00000 -0.03821 -0.03837 -0.22421 D71 2.15684 0.00001 0.00000 -0.00994 -0.01061 2.14623 D72 0.18144 0.00003 0.00000 0.00097 0.00101 0.18245 D73 -2.47388 -0.00001 0.00000 -0.00482 -0.00470 -2.47859 D74 0.00174 0.00000 0.00000 0.06738 0.06743 0.06917 D75 1.92192 -0.00006 0.00000 0.02944 0.02972 1.95163 D76 -1.77290 -0.00001 0.00000 0.03648 0.03693 -1.73597 D77 -1.91735 0.00003 0.00000 0.06143 0.06115 -1.85620 D78 0.00282 -0.00004 0.00000 0.02349 0.02344 0.02626 D79 2.59119 0.00002 0.00000 0.03053 0.03065 2.62185 D80 1.77078 0.00004 0.00000 0.05377 0.05336 1.82414 D81 -2.59223 -0.00003 0.00000 0.01583 0.01565 -2.57658 D82 -0.00386 0.00002 0.00000 0.02287 0.02286 0.01900 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.298088 0.001800 NO RMS Displacement 0.061843 0.001200 NO Predicted change in Energy=-1.630506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810428 -0.710649 1.528950 2 6 0 -0.752336 0.699900 1.519683 3 6 0 -1.071558 1.361706 0.349082 4 6 0 -1.145410 -1.369012 0.359730 5 1 0 -0.365234 -1.263395 2.352124 6 1 0 -0.248521 1.224786 2.327356 7 1 0 -0.901858 2.435194 0.285638 8 1 0 -1.043130 -2.452645 0.319891 9 6 0 -2.092759 -0.759522 -0.652246 10 1 0 -1.819432 -1.090799 -1.663929 11 1 0 -3.099995 -1.163528 -0.482376 12 6 0 -2.138407 0.795368 -0.564785 13 1 0 -3.113943 1.106010 -0.165221 14 1 0 -2.072258 1.245909 -1.563171 15 6 0 2.574382 0.035999 0.181740 16 1 0 3.452154 0.003430 -0.488361 17 1 0 2.888048 0.095639 1.228228 18 8 0 1.776245 -1.122656 -0.014922 19 8 0 1.762700 1.156550 -0.140893 20 6 0 0.722800 -0.726930 -0.841806 21 1 0 0.419252 -1.423852 -1.610851 22 6 0 0.702370 0.653982 -0.900977 23 1 0 0.362888 1.268722 -1.723553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411775 0.000000 3 C 2.398944 1.382099 0.000000 4 C 1.383015 2.404246 2.731738 0.000000 5 H 1.086895 2.167333 3.376718 2.142303 0.000000 6 H 2.167741 1.087047 2.147023 3.376945 2.491040 7 H 3.383860 2.134588 1.088669 3.812715 4.270584 8 H 2.133196 3.385647 3.814569 1.089178 2.450271 9 C 2.530687 2.940055 2.558343 1.514280 3.502066 10 H 3.370026 3.805349 3.259802 2.151024 4.274712 11 H 3.081014 3.604456 3.344052 2.138169 3.939959 12 C 2.900920 2.505057 1.514614 2.554469 3.986351 13 H 3.387720 2.929336 2.121609 3.205687 4.416617 14 H 3.870600 3.397692 2.161370 3.375561 4.953794 15 C 3.718789 3.646630 3.883089 3.980275 3.878187 16 H 4.769597 4.711162 4.796894 4.872418 4.923987 17 H 3.797269 3.701685 4.249036 4.378159 3.700535 18 O 3.040422 3.474255 3.796648 2.955862 3.195097 19 O 3.591071 3.048188 2.883606 3.884095 4.074232 20 C 2.823391 3.128658 3.000056 2.312178 3.416548 21 H 3.446610 3.960200 3.717955 2.516817 4.043060 22 C 3.171012 2.824513 2.282617 3.015988 3.924128 23 H 3.984138 3.476473 2.522320 3.684111 4.853135 6 7 8 9 10 6 H 0.000000 7 H 2.461818 0.000000 8 H 4.264367 4.890001 0.000000 9 C 4.027000 3.536112 2.216628 0.000000 10 H 4.874429 4.132237 2.528401 1.099070 0.000000 11 H 4.661496 4.286310 2.556590 1.098454 1.743904 12 C 3.481458 2.222904 3.540038 1.558017 2.206239 13 H 3.799696 2.619795 4.145797 2.181793 2.957678 14 H 4.296821 2.490449 4.276018 2.202716 2.352505 15 C 3.739741 4.225065 4.393043 4.807347 4.897117 16 H 4.807803 5.046778 5.185861 5.599555 5.510800 17 H 3.510145 4.552513 4.772105 5.392209 5.650891 18 O 3.885412 4.463280 3.135258 3.937923 3.955898 19 O 3.184638 2.986088 4.594703 4.335594 4.494651 20 C 3.846589 3.729567 2.728762 2.822122 2.696522 21 H 4.792774 4.498248 2.631491 2.769560 2.263945 22 C 3.413524 2.674755 3.766753 3.142071 3.160038 23 H 4.097026 2.645201 4.472262 3.360309 3.214563 11 12 13 14 15 11 H 0.000000 12 C 2.183739 0.000000 13 H 2.291634 1.099009 0.000000 14 H 2.833681 1.097333 1.748984 0.000000 15 C 5.837676 4.831595 5.798477 5.108802 0.000000 16 H 6.655260 5.646890 6.665863 5.763514 1.104798 17 H 6.353607 5.382356 6.243912 5.806864 1.094112 18 O 4.898765 4.393821 5.376196 4.776835 1.420626 19 O 5.398627 3.940656 4.876965 4.091181 1.420759 20 C 3.864398 3.252789 4.305582 3.496399 2.249013 21 H 3.704906 3.544123 4.579685 3.652057 3.160558 22 C 4.235156 2.864092 3.912788 2.913320 2.249135 23 H 4.409980 2.797014 3.813559 2.440529 3.168667 16 17 18 19 20 16 H 0.000000 17 H 1.809253 0.000000 18 O 2.073858 2.065374 0.000000 19 O 2.074771 2.065535 2.282725 0.000000 20 C 2.847406 3.106438 1.396454 2.262779 0.000000 21 H 3.534913 4.057607 2.116397 3.259463 1.081329 22 C 2.855658 3.102008 2.257155 1.398071 1.382330 23 H 3.559526 4.057779 3.261240 2.115861 2.211253 21 22 23 21 H 0.000000 22 C 2.213927 0.000000 23 H 2.695521 1.081565 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834162 0.757697 1.442182 2 6 0 0.764902 -0.651745 1.484427 3 6 0 1.051906 -1.357280 0.331152 4 6 0 1.147224 1.371369 0.242962 5 1 0 0.412369 1.343032 2.255087 6 1 0 0.275764 -1.143372 2.321517 7 1 0 0.872443 -2.430843 0.309816 8 1 0 1.052485 2.453752 0.166935 9 6 0 2.066232 0.718332 -0.767983 10 1 0 1.772250 1.015936 -1.784330 11 1 0 3.080227 1.119427 -0.635554 12 6 0 2.101786 -0.832824 -0.626321 13 1 0 3.083825 -1.137502 -0.238259 14 1 0 2.009146 -1.317829 -1.606284 15 6 0 -2.586498 -0.007049 0.199751 16 1 0 -3.479199 0.009325 -0.450939 17 1 0 -2.876421 -0.026921 1.254564 18 8 0 -1.784116 1.137020 -0.056115 19 8 0 -1.791208 -1.145249 -0.101197 20 6 0 -0.753116 0.703243 -0.892152 21 1 0 -0.461958 1.369880 -1.692211 22 6 0 -0.744797 -0.679022 -0.902608 23 1 0 -0.429153 -1.325381 -1.710305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9583260 1.0033006 0.9313841 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 649.7859935240 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.013402 0.002134 0.003626 Ang= 1.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490295535 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054876 0.000205472 -0.000631444 2 6 0.000481623 -0.000609616 0.000657246 3 6 -0.000539638 0.000495833 -0.000427145 4 6 -0.000108702 -0.000293920 0.000458136 5 1 -0.000255408 -0.000039317 0.000220660 6 1 -0.000159441 -0.000050203 0.000086406 7 1 -0.000120974 0.000051474 -0.000044625 8 1 0.000307820 0.000054741 -0.000217277 9 6 -0.000102813 0.000953206 -0.000020471 10 1 -0.000356957 0.000103090 -0.000134384 11 1 -0.000143466 0.000320208 0.000505567 12 6 -0.000341250 -0.000856488 -0.000074892 13 1 -0.000167160 -0.000230136 -0.000293385 14 1 0.000313854 -0.000119489 -0.000178370 15 6 -0.002293049 0.000204510 -0.002249097 16 1 0.000209554 0.000140584 0.000393419 17 1 -0.000553464 -0.000175699 -0.000436388 18 8 -0.001353028 -0.000852346 -0.001245733 19 8 -0.000176069 0.000483668 -0.001104232 20 6 0.003411460 -0.000755809 0.002094141 21 1 0.000050006 -0.000160789 0.000301702 22 6 0.001399752 0.001038021 0.002317702 23 1 0.000552226 0.000093004 0.000022464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411460 RMS 0.000830386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003210822 RMS 0.000492763 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00073 0.00231 0.00407 0.00481 Eigenvalues --- 0.01344 0.01450 0.01500 0.01608 0.02305 Eigenvalues --- 0.02370 0.02528 0.02848 0.03215 0.03495 Eigenvalues --- 0.03603 0.04078 0.04362 0.04643 0.05186 Eigenvalues --- 0.05187 0.05473 0.07195 0.07202 0.07503 Eigenvalues --- 0.07547 0.07945 0.08523 0.09170 0.09427 Eigenvalues --- 0.09587 0.10154 0.10658 0.10960 0.11798 Eigenvalues --- 0.11859 0.12616 0.14545 0.18525 0.18970 Eigenvalues --- 0.23055 0.25500 0.25731 0.25825 0.28626 Eigenvalues --- 0.29056 0.29881 0.30408 0.31505 0.31908 Eigenvalues --- 0.31952 0.32757 0.33976 0.35270 0.35270 Eigenvalues --- 0.35972 0.36064 0.37474 0.38792 0.39129 Eigenvalues --- 0.41503 0.41558 0.43835 Eigenvectors required to have negative eigenvalues: R11 R8 D81 D79 D73 1 0.56274 0.56185 -0.17441 0.17409 -0.15686 D69 R24 D6 D12 D80 1 0.15602 -0.12332 0.11932 -0.11546 -0.11451 RFO step: Lambda0=6.129631688D-07 Lambda=-4.46660546D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03918057 RMS(Int)= 0.00096624 Iteration 2 RMS(Cart)= 0.00119496 RMS(Int)= 0.00025680 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00025680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66787 -0.00014 0.00000 -0.00073 -0.00071 2.66716 R2 2.61352 -0.00027 0.00000 -0.00074 -0.00072 2.61280 R3 2.05393 0.00008 0.00000 0.00039 0.00039 2.05432 R4 2.61179 0.00081 0.00000 0.00214 0.00215 2.61393 R5 2.05422 -0.00003 0.00000 -0.00002 -0.00002 2.05420 R6 2.05729 0.00003 0.00000 0.00035 0.00035 2.05763 R7 2.86221 0.00033 0.00000 0.00055 0.00058 2.86278 R8 4.31352 0.00048 0.00000 0.01467 0.01468 4.32820 R9 2.05825 -0.00002 0.00000 -0.00037 -0.00037 2.05788 R10 2.86157 0.00040 0.00000 0.00064 0.00064 2.86221 R11 4.36938 0.00047 0.00000 -0.00315 -0.00319 4.36620 R12 2.07694 0.00000 0.00000 -0.00088 -0.00088 2.07606 R13 2.07578 0.00009 0.00000 0.00048 0.00048 2.07625 R14 2.94422 -0.00121 0.00000 -0.00182 -0.00180 2.94243 R15 2.07683 -0.00002 0.00000 -0.00045 -0.00045 2.07638 R16 2.07366 0.00013 0.00000 0.00132 0.00132 2.07497 R17 2.08777 -0.00008 0.00000 -0.00046 -0.00046 2.08731 R18 2.06757 -0.00059 0.00000 -0.00114 -0.00114 2.06644 R19 2.68459 -0.00048 0.00000 0.00039 0.00049 2.68509 R20 2.68484 -0.00090 0.00000 -0.00164 -0.00152 2.68333 R21 2.63891 -0.00321 0.00000 -0.00892 -0.00899 2.62992 R22 2.64197 -0.00237 0.00000 -0.00766 -0.00769 2.63428 R23 2.04341 -0.00012 0.00000 -0.00010 -0.00010 2.04331 R24 2.61223 0.00139 0.00000 0.00275 0.00255 2.61478 R25 2.04386 -0.00014 0.00000 -0.00002 -0.00002 2.04384 A1 2.07150 0.00015 0.00000 -0.00040 -0.00072 2.07077 A2 2.09005 -0.00009 0.00000 -0.00025 -0.00011 2.08994 A3 2.09140 -0.00001 0.00000 0.00334 0.00346 2.09486 A4 2.06517 -0.00018 0.00000 0.00234 0.00203 2.06720 A5 2.09051 0.00003 0.00000 -0.00028 -0.00012 2.09039 A6 2.10034 0.00018 0.00000 -0.00204 -0.00188 2.09845 A7 2.07775 0.00018 0.00000 -0.00048 -0.00045 2.07730 A8 2.08826 -0.00018 0.00000 0.01090 0.01042 2.09868 A9 1.70710 -0.00008 0.00000 -0.00366 -0.00344 1.70365 A10 2.03011 -0.00004 0.00000 -0.00489 -0.00453 2.02558 A11 1.72407 -0.00010 0.00000 0.00726 0.00730 1.73137 A12 1.67201 0.00026 0.00000 -0.01610 -0.01631 1.65570 A13 2.07349 0.00015 0.00000 0.00312 0.00313 2.07662 A14 2.12340 -0.00022 0.00000 -0.01052 -0.01101 2.11239 A15 1.68246 0.00005 0.00000 0.00815 0.00840 1.69086 A16 2.02056 0.00004 0.00000 0.00171 0.00209 2.02265 A17 1.75321 -0.00023 0.00000 -0.01112 -0.01101 1.74219 A18 1.61725 0.00027 0.00000 0.01688 0.01658 1.63382 A19 1.91585 0.00006 0.00000 0.00430 0.00475 1.92061 A20 1.89893 -0.00006 0.00000 -0.00954 -0.00906 1.88987 A21 1.96330 0.00034 0.00000 0.00675 0.00525 1.96855 A22 1.83333 0.00014 0.00000 0.00377 0.00355 1.83688 A23 1.93882 -0.00025 0.00000 -0.00222 -0.00185 1.93696 A24 1.90870 -0.00024 0.00000 -0.00357 -0.00307 1.90563 A25 1.96752 0.00004 0.00000 0.00335 0.00185 1.96937 A26 1.87568 0.00016 0.00000 0.00620 0.00660 1.88228 A27 1.93155 0.00004 0.00000 -0.00635 -0.00583 1.92572 A28 1.90552 -0.00023 0.00000 -0.00133 -0.00088 1.90464 A29 1.93576 -0.00006 0.00000 -0.00016 0.00025 1.93600 A30 1.84236 0.00006 0.00000 -0.00177 -0.00198 1.84038 A31 1.93261 0.00001 0.00000 -0.00224 -0.00225 1.93036 A32 1.91597 -0.00003 0.00000 0.00206 0.00207 1.91804 A33 1.91710 -0.00018 0.00000 0.00105 0.00106 1.91815 A34 1.91551 -0.00094 0.00000 -0.00455 -0.00456 1.91095 A35 1.91558 -0.00074 0.00000 -0.00244 -0.00245 1.91313 A36 1.86592 0.00195 0.00000 0.00640 0.00637 1.87229 A37 1.84904 -0.00146 0.00000 -0.00228 -0.00256 1.84648 A38 1.84755 -0.00155 0.00000 -0.00068 -0.00084 1.84671 A39 1.79582 0.00016 0.00000 -0.00502 -0.00476 1.79106 A40 1.53458 -0.00004 0.00000 0.00276 0.00294 1.53752 A41 1.86263 -0.00023 0.00000 0.00148 0.00102 1.86366 A42 2.03784 -0.00052 0.00000 -0.00309 -0.00307 2.03478 A43 1.89609 0.00060 0.00000 0.00507 0.00517 1.90126 A44 2.22591 -0.00006 0.00000 -0.00226 -0.00237 2.22354 A45 1.75200 0.00043 0.00000 0.02372 0.02394 1.77594 A46 1.87316 -0.00015 0.00000 0.00025 -0.00022 1.87294 A47 1.56715 0.00000 0.00000 -0.01057 -0.01038 1.55677 A48 1.90141 0.00036 0.00000 -0.00017 -0.00015 1.90126 A49 2.03445 -0.00046 0.00000 -0.00308 -0.00300 2.03145 A50 2.22055 -0.00005 0.00000 -0.00237 -0.00252 2.21803 D1 0.03219 -0.00001 0.00000 -0.02190 -0.02186 0.01033 D2 -2.86201 -0.00018 0.00000 -0.02171 -0.02173 -2.88374 D3 2.91173 0.00022 0.00000 -0.00999 -0.00993 2.90180 D4 0.01752 0.00004 0.00000 -0.00980 -0.00980 0.00772 D5 2.97966 0.00006 0.00000 0.00334 0.00346 2.98311 D6 -0.55965 -0.00004 0.00000 -0.01264 -0.01233 -0.57197 D7 1.13551 0.00027 0.00000 0.01063 0.01046 1.14597 D8 0.10033 -0.00015 0.00000 -0.00802 -0.00796 0.09237 D9 2.84422 -0.00025 0.00000 -0.02401 -0.02374 2.82047 D10 -1.74381 0.00006 0.00000 -0.00074 -0.00096 -1.74477 D11 -2.99795 -0.00011 0.00000 0.00577 0.00569 -2.99227 D12 0.59552 -0.00001 0.00000 -0.00647 -0.00671 0.58880 D13 -1.17196 -0.00022 0.00000 0.01196 0.01207 -1.15989 D14 -0.10519 0.00005 0.00000 0.00584 0.00582 -0.09937 D15 -2.79491 0.00015 0.00000 -0.00640 -0.00658 -2.80149 D16 1.72081 -0.00006 0.00000 0.01203 0.01220 1.73301 D17 -0.67010 0.00007 0.00000 0.07279 0.07277 -0.59733 D18 1.43034 -0.00009 0.00000 0.07733 0.07727 1.50761 D19 -2.84940 0.00009 0.00000 0.07540 0.07555 -2.77385 D20 2.91142 0.00012 0.00000 0.05991 0.05984 2.97126 D21 -1.27133 -0.00004 0.00000 0.06445 0.06434 -1.20699 D22 0.73212 0.00014 0.00000 0.06252 0.06262 0.79474 D23 1.11734 0.00009 0.00000 0.06125 0.06106 1.17841 D24 -3.06540 -0.00006 0.00000 0.06579 0.06557 -2.99983 D25 -1.06196 0.00012 0.00000 0.06386 0.06385 -0.99811 D26 -1.04631 -0.00045 0.00000 0.02371 0.02367 -1.02264 D27 0.93912 0.00007 0.00000 0.03360 0.03369 0.97281 D28 -3.08835 -0.00002 0.00000 0.02689 0.02684 -3.06152 D29 1.06790 -0.00031 0.00000 0.02408 0.02414 1.09204 D30 3.05334 0.00021 0.00000 0.03398 0.03416 3.08749 D31 -0.97414 0.00012 0.00000 0.02726 0.02730 -0.94684 D32 3.12413 -0.00031 0.00000 0.01679 0.01713 3.14127 D33 -1.17362 0.00021 0.00000 0.02668 0.02715 -1.14647 D34 1.08209 0.00012 0.00000 0.01997 0.02030 1.10239 D35 2.59406 0.00013 0.00000 0.08218 0.08198 2.67604 D36 -1.69182 0.00030 0.00000 0.08374 0.08375 -1.60807 D37 0.42577 0.00017 0.00000 0.07702 0.07702 0.50279 D38 -0.93395 0.00006 0.00000 0.06706 0.06700 -0.86695 D39 1.06335 0.00023 0.00000 0.06862 0.06877 1.13213 D40 -3.10224 0.00010 0.00000 0.06191 0.06203 -3.04020 D41 0.86286 -0.00006 0.00000 0.06340 0.06341 0.92627 D42 2.86016 0.00011 0.00000 0.06496 0.06518 2.92535 D43 -1.30543 -0.00002 0.00000 0.05825 0.05845 -1.24699 D44 0.93752 0.00054 0.00000 0.04020 0.04014 0.97766 D45 2.97946 0.00001 0.00000 0.03729 0.03732 3.01678 D46 -1.05692 -0.00011 0.00000 0.03616 0.03605 -1.02087 D47 -1.17273 0.00043 0.00000 0.03732 0.03721 -1.13552 D48 0.86921 -0.00010 0.00000 0.03441 0.03439 0.90360 D49 3.11601 -0.00022 0.00000 0.03328 0.03312 -3.13405 D50 3.07162 0.00037 0.00000 0.03329 0.03295 3.10457 D51 -1.16963 -0.00017 0.00000 0.03039 0.03013 -1.13950 D52 1.07717 -0.00029 0.00000 0.02925 0.02886 1.10604 D53 0.16092 -0.00010 0.00000 -0.09916 -0.09924 0.06169 D54 -1.92230 -0.00017 0.00000 -0.10817 -0.10813 -2.03043 D55 2.33792 -0.00007 0.00000 -0.10514 -0.10534 2.23258 D56 -1.99462 -0.00023 0.00000 -0.10809 -0.10796 -2.10258 D57 2.20534 -0.00030 0.00000 -0.11710 -0.11685 2.08849 D58 0.18238 -0.00020 0.00000 -0.11407 -0.11407 0.06831 D59 2.27293 -0.00012 0.00000 -0.10928 -0.10939 2.16353 D60 0.18971 -0.00019 0.00000 -0.11829 -0.11829 0.07142 D61 -1.83326 -0.00008 0.00000 -0.11526 -0.11550 -1.94876 D62 -1.74365 -0.00047 0.00000 -0.02963 -0.02962 -1.77326 D63 2.41159 0.00015 0.00000 -0.02522 -0.02522 2.38637 D64 0.33500 0.00042 0.00000 -0.02353 -0.02347 0.31153 D65 1.75922 0.00068 0.00000 0.02312 0.02312 1.78234 D66 -2.39525 0.00009 0.00000 0.01943 0.01943 -2.37582 D67 -0.31871 -0.00031 0.00000 0.01636 0.01632 -0.30239 D68 -2.19422 -0.00011 0.00000 0.02056 0.02086 -2.17336 D69 2.44429 0.00000 0.00000 0.02084 0.02076 2.46505 D70 -0.22421 -0.00006 0.00000 0.02188 0.02181 -0.20240 D71 2.14623 0.00006 0.00000 0.00708 0.00685 2.15307 D72 0.18245 -0.00008 0.00000 -0.00376 -0.00374 0.17871 D73 -2.47859 0.00018 0.00000 0.00661 0.00664 -2.47195 D74 0.06917 -0.00009 0.00000 -0.04114 -0.04112 0.02805 D75 1.95163 0.00048 0.00000 -0.01395 -0.01384 1.93780 D76 -1.73597 0.00007 0.00000 -0.02587 -0.02569 -1.76166 D77 -1.85620 -0.00043 0.00000 -0.03834 -0.03846 -1.89466 D78 0.02626 0.00014 0.00000 -0.01115 -0.01117 0.01509 D79 2.62185 -0.00027 0.00000 -0.02307 -0.02302 2.59882 D80 1.82414 -0.00036 0.00000 -0.03723 -0.03740 1.78674 D81 -2.57658 0.00021 0.00000 -0.01004 -0.01011 -2.58670 D82 0.01900 -0.00021 0.00000 -0.02196 -0.02197 -0.00297 Item Value Threshold Converged? Maximum Force 0.003211 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.192588 0.001800 NO RMS Displacement 0.039153 0.001200 NO Predicted change in Energy=-2.741716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796282 -0.709174 1.529540 2 6 0 -0.772809 0.702028 1.526620 3 6 0 -1.091672 1.363787 0.354554 4 6 0 -1.124256 -1.369076 0.359654 5 1 0 -0.340888 -1.254472 2.352372 6 1 0 -0.293284 1.235563 2.343349 7 1 0 -0.941747 2.440810 0.298463 8 1 0 -1.000251 -2.449877 0.310948 9 6 0 -2.108225 -0.771281 -0.624477 10 1 0 -1.899445 -1.141454 -1.637547 11 1 0 -3.111298 -1.147389 -0.380463 12 6 0 -2.123516 0.785369 -0.591864 13 1 0 -3.113533 1.128860 -0.261435 14 1 0 -1.991550 1.200045 -1.599980 15 6 0 2.578042 0.016237 0.174368 16 1 0 3.464931 0.004164 -0.483908 17 1 0 2.879212 0.038695 1.225347 18 8 0 1.781694 -1.135694 -0.066058 19 8 0 1.775971 1.151421 -0.116000 20 6 0 0.722604 -0.705176 -0.859655 21 1 0 0.401327 -1.376782 -1.643798 22 6 0 0.710961 0.678291 -0.880949 23 1 0 0.379584 1.315313 -1.689745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411401 0.000000 3 C 2.401045 1.383234 0.000000 4 C 1.382633 2.403082 2.733062 0.000000 5 H 1.087099 2.167098 3.377903 2.144231 0.000000 6 H 2.167325 1.087037 2.146898 3.377826 2.490506 7 H 3.385131 2.135479 1.088853 3.814746 4.270208 8 H 2.134623 3.385867 3.815009 1.088981 2.455843 9 C 2.522864 2.929368 2.559374 1.514618 3.495509 10 H 3.381461 3.831409 3.301090 2.154423 4.285012 11 H 3.033058 3.539186 3.305321 2.131959 3.892945 12 C 2.914715 2.513828 1.514919 2.558425 4.000905 13 H 3.457689 2.976292 2.126631 3.253100 4.494421 14 H 3.855863 3.392488 2.157961 3.345556 4.936641 15 C 3.707935 3.677921 3.913458 3.957327 3.857273 16 H 4.766631 4.742118 4.828481 4.863952 4.910490 17 H 3.763124 3.723982 4.275754 4.331167 3.648494 18 O 3.061669 3.526945 3.831521 2.946226 3.219979 19 O 3.575766 3.065360 2.913742 3.871752 4.045030 20 C 2.831128 3.148142 3.007742 2.310491 3.427807 21 H 3.456884 3.968829 3.705830 2.518190 4.066352 22 C 3.163432 2.828167 2.290384 3.016427 3.911051 23 H 3.980579 3.471186 2.519147 3.696960 4.843716 6 7 8 9 10 6 H 0.000000 7 H 2.460627 0.000000 8 H 4.267660 4.891052 0.000000 9 C 4.016146 3.539776 2.218178 0.000000 10 H 4.906883 4.183053 2.513395 1.098603 0.000000 11 H 4.586809 4.247712 2.575081 1.098706 1.746106 12 C 3.488253 2.220303 3.541696 1.557066 2.203703 13 H 3.840585 2.598337 4.195348 2.180132 2.919250 14 H 4.293625 2.499133 4.237481 2.202576 2.343611 15 C 3.799440 4.275847 4.347937 4.818655 4.967008 16 H 4.861472 5.095897 5.156740 5.628601 5.605342 17 H 3.570315 4.607494 4.698867 5.380747 5.694250 18 O 3.966565 4.510143 3.099746 3.946657 4.002548 19 O 3.215166 3.036494 4.567169 4.363749 4.591412 20 C 3.880430 3.742797 2.717079 2.841350 2.769583 21 H 4.817071 4.488901 2.633816 2.775518 2.312783 22 C 3.422742 2.688667 3.759561 3.180385 3.270800 23 H 4.089616 2.639248 4.481448 3.417289 3.351477 11 12 13 14 15 11 H 0.000000 12 C 2.180815 0.000000 13 H 2.279360 1.098774 0.000000 14 H 2.872543 1.098029 1.748032 0.000000 15 C 5.833562 4.825280 5.815658 5.042904 0.000000 16 H 6.677093 5.643818 6.677622 5.696397 1.104557 17 H 6.314399 5.374670 6.269927 5.749394 1.093511 18 O 4.903097 4.383791 5.397187 4.695313 1.420887 19 O 5.407389 3.945433 4.891719 4.049540 1.419955 20 C 3.888956 3.223947 4.293891 3.397731 2.243277 21 H 3.739942 3.486587 4.532484 3.516790 3.159797 22 C 4.265355 2.851192 3.900457 2.844784 2.244549 23 H 4.468263 2.784187 3.778453 2.375631 3.161603 16 17 18 19 20 16 H 0.000000 17 H 1.807157 0.000000 18 O 2.075371 2.061908 0.000000 19 O 2.074643 2.062647 2.287667 0.000000 20 C 2.857396 3.090557 1.391695 2.260433 0.000000 21 H 3.555001 4.046664 2.110166 3.258162 1.081274 22 C 2.862943 3.089803 2.258553 1.394003 1.383680 23 H 3.562656 4.046685 3.257255 2.110315 2.211128 21 22 23 21 H 0.000000 22 C 2.213851 0.000000 23 H 2.692574 1.081553 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826081 0.731446 1.454883 2 6 0 0.796547 -0.679476 1.476729 3 6 0 1.080250 -1.362525 0.307843 4 6 0 1.124561 1.369848 0.265334 5 1 0 0.395801 1.292769 2.280450 6 1 0 0.337399 -1.196809 2.315300 7 1 0 0.924270 -2.439626 0.274302 8 1 0 1.003852 2.450238 0.201580 9 6 0 2.078553 0.750808 -0.735045 10 1 0 1.843569 1.104716 -1.748189 11 1 0 3.089543 1.126272 -0.525090 12 6 0 2.088128 -0.805119 -0.676260 13 1 0 3.085389 -1.147614 -0.367278 14 1 0 1.926734 -1.236217 -1.673143 15 6 0 -2.587278 -0.000950 0.205339 16 1 0 -3.491873 0.004129 -0.428482 17 1 0 -2.859530 -0.004149 1.264412 18 8 0 -1.792960 1.142971 -0.076487 19 8 0 -1.798319 -1.144664 -0.087465 20 6 0 -0.757927 0.694062 -0.891350 21 1 0 -0.455485 1.350742 -1.695373 22 6 0 -0.752746 -0.689608 -0.889305 23 1 0 -0.446440 -1.341817 -1.695876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546242 0.9997277 0.9278935 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 649.2673672436 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007001 -0.001614 -0.001883 Ang= -0.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490558586 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068861 -0.000005452 0.000036162 2 6 0.000010219 -0.000001544 -0.000082040 3 6 -0.000015653 -0.000133463 0.000064463 4 6 0.000054150 0.000127469 -0.000045928 5 1 -0.000017997 -0.000002496 0.000005460 6 1 -0.000022013 0.000006064 0.000010238 7 1 -0.000035914 0.000003223 0.000001451 8 1 0.000047303 0.000009465 -0.000025124 9 6 0.000012808 -0.000164816 -0.000008256 10 1 -0.000094158 -0.000083579 0.000000264 11 1 0.000027269 -0.000002558 0.000063825 12 6 -0.000001666 0.000132722 0.000070962 13 1 -0.000003403 0.000093796 -0.000112134 14 1 0.000099379 -0.000006259 0.000017350 15 6 -0.000004261 -0.000077210 0.000087333 16 1 -0.000004591 -0.000021989 -0.000001572 17 1 0.000018822 0.000016136 0.000004018 18 8 0.000234099 -0.000015685 -0.000082731 19 8 -0.000015543 0.000062974 -0.000019426 20 6 -0.000208727 0.000130986 0.000012142 21 1 -0.000030428 -0.000000441 0.000001406 22 6 -0.000010498 -0.000087237 0.000004640 23 1 0.000029665 0.000019894 -0.000002502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234099 RMS 0.000067677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150841 RMS 0.000033263 Search for a saddle point. Step number 10 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 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00063 0.00127 0.00241 0.00418 Eigenvalues --- 0.01344 0.01451 0.01499 0.01608 0.02304 Eigenvalues --- 0.02371 0.02528 0.02847 0.03214 0.03494 Eigenvalues --- 0.03606 0.04080 0.04363 0.04644 0.05187 Eigenvalues --- 0.05189 0.05475 0.07193 0.07199 0.07503 Eigenvalues --- 0.07543 0.07942 0.08524 0.09178 0.09432 Eigenvalues --- 0.09590 0.10118 0.10657 0.10958 0.11803 Eigenvalues --- 0.11867 0.12626 0.14561 0.18588 0.18974 Eigenvalues --- 0.23100 0.25511 0.25751 0.25882 0.28656 Eigenvalues --- 0.29124 0.29884 0.30412 0.31510 0.31909 Eigenvalues --- 0.31953 0.32747 0.33973 0.35270 0.35271 Eigenvalues --- 0.35972 0.36064 0.37487 0.38792 0.39131 Eigenvalues --- 0.41529 0.41568 0.43839 Eigenvectors required to have negative eigenvalues: R11 R8 D81 D79 D73 1 0.56265 0.56159 -0.17469 0.17462 -0.15463 D69 R24 D6 D12 D80 1 0.15403 -0.12357 0.11853 -0.11637 -0.11304 RFO step: Lambda0=9.988773024D-09 Lambda=-5.21613193D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02223570 RMS(Int)= 0.00028807 Iteration 2 RMS(Cart)= 0.00035918 RMS(Int)= 0.00007970 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66716 -0.00002 0.00000 -0.00003 0.00003 2.66719 R2 2.61280 -0.00001 0.00000 0.00031 0.00034 2.61313 R3 2.05432 0.00000 0.00000 -0.00009 -0.00009 2.05423 R4 2.61393 -0.00007 0.00000 -0.00167 -0.00164 2.61230 R5 2.05420 0.00000 0.00000 0.00009 0.00009 2.05430 R6 2.05763 0.00000 0.00000 0.00012 0.00012 2.05775 R7 2.86278 -0.00007 0.00000 -0.00091 -0.00093 2.86185 R8 4.32820 0.00000 0.00000 0.02480 0.02479 4.35299 R9 2.05788 0.00000 0.00000 -0.00004 -0.00004 2.05784 R10 2.86221 -0.00006 0.00000 0.00004 0.00003 2.86224 R11 4.36620 0.00000 0.00000 -0.02141 -0.02141 4.34478 R12 2.07606 0.00001 0.00000 -0.00041 -0.00041 2.07565 R13 2.07625 -0.00001 0.00000 -0.00008 -0.00008 2.07617 R14 2.94243 0.00014 0.00000 0.00202 0.00199 2.94442 R15 2.07638 0.00000 0.00000 -0.00005 -0.00005 2.07634 R16 2.07497 -0.00001 0.00000 0.00047 0.00047 2.07544 R17 2.08731 0.00000 0.00000 0.00009 0.00009 2.08740 R18 2.06644 0.00001 0.00000 0.00000 0.00000 2.06644 R19 2.68509 -0.00006 0.00000 -0.00174 -0.00169 2.68339 R20 2.68333 0.00006 0.00000 0.00192 0.00196 2.68529 R21 2.62992 0.00015 0.00000 0.00366 0.00364 2.63356 R22 2.63428 0.00004 0.00000 -0.00257 -0.00259 2.63170 R23 2.04331 0.00001 0.00000 0.00035 0.00035 2.04366 R24 2.61478 -0.00006 0.00000 -0.00090 -0.00098 2.61380 R25 2.04384 0.00001 0.00000 -0.00036 -0.00036 2.04348 A1 2.07077 -0.00001 0.00000 -0.00211 -0.00220 2.06858 A2 2.08994 0.00000 0.00000 0.00048 0.00053 2.09047 A3 2.09486 0.00001 0.00000 0.00175 0.00179 2.09665 A4 2.06720 0.00001 0.00000 0.00191 0.00182 2.06901 A5 2.09039 0.00000 0.00000 -0.00018 -0.00013 2.09026 A6 2.09845 0.00000 0.00000 -0.00163 -0.00158 2.09687 A7 2.07730 0.00000 0.00000 -0.00016 -0.00015 2.07715 A8 2.09868 0.00003 0.00000 0.00751 0.00734 2.10602 A9 1.70365 0.00004 0.00000 -0.00513 -0.00508 1.69858 A10 2.02558 -0.00003 0.00000 -0.00183 -0.00176 2.02382 A11 1.73137 -0.00001 0.00000 0.00402 0.00405 1.73542 A12 1.65570 -0.00003 0.00000 -0.01166 -0.01171 1.64399 A13 2.07662 0.00000 0.00000 -0.00004 -0.00002 2.07660 A14 2.11239 0.00003 0.00000 -0.00526 -0.00546 2.10694 A15 1.69086 0.00004 0.00000 0.00915 0.00920 1.70006 A16 2.02265 -0.00003 0.00000 0.00025 0.00033 2.02298 A17 1.74219 -0.00001 0.00000 -0.00576 -0.00573 1.73647 A18 1.63382 -0.00002 0.00000 0.00880 0.00876 1.64259 A19 1.92061 -0.00001 0.00000 0.00128 0.00143 1.92203 A20 1.88987 0.00000 0.00000 -0.00339 -0.00326 1.88661 A21 1.96855 -0.00004 0.00000 0.00058 0.00014 1.96869 A22 1.83688 -0.00002 0.00000 0.00090 0.00084 1.83772 A23 1.93696 0.00005 0.00000 0.00005 0.00017 1.93713 A24 1.90563 0.00003 0.00000 0.00049 0.00063 1.90626 A25 1.96937 -0.00002 0.00000 0.00008 -0.00037 1.96900 A26 1.88228 -0.00001 0.00000 0.00308 0.00322 1.88550 A27 1.92572 -0.00002 0.00000 -0.00297 -0.00283 1.92290 A28 1.90464 0.00004 0.00000 0.00145 0.00159 1.90623 A29 1.93600 0.00002 0.00000 0.00063 0.00075 1.93675 A30 1.84038 -0.00002 0.00000 -0.00228 -0.00235 1.83803 A31 1.93036 -0.00001 0.00000 -0.00022 -0.00022 1.93014 A32 1.91804 -0.00002 0.00000 -0.00042 -0.00042 1.91763 A33 1.91815 0.00000 0.00000 -0.00015 -0.00014 1.91802 A34 1.91095 0.00004 0.00000 0.00240 0.00240 1.91335 A35 1.91313 0.00002 0.00000 -0.00144 -0.00145 1.91168 A36 1.87229 -0.00003 0.00000 -0.00016 -0.00016 1.87212 A37 1.84648 0.00003 0.00000 0.00020 0.00013 1.84661 A38 1.84671 0.00003 0.00000 -0.00090 -0.00098 1.84573 A39 1.79106 0.00006 0.00000 -0.00376 -0.00365 1.78741 A40 1.53752 -0.00002 0.00000 0.00820 0.00827 1.54579 A41 1.86366 0.00000 0.00000 0.00596 0.00579 1.86945 A42 2.03478 -0.00001 0.00000 -0.00262 -0.00262 2.03216 A43 1.90126 -0.00002 0.00000 -0.00055 -0.00056 1.90069 A44 2.22354 0.00002 0.00000 -0.00294 -0.00299 2.22055 A45 1.77594 0.00003 0.00000 0.00757 0.00768 1.78362 A46 1.87294 -0.00001 0.00000 -0.00566 -0.00584 1.86710 A47 1.55677 -0.00002 0.00000 -0.01267 -0.01258 1.54419 A48 1.90126 0.00001 0.00000 0.00088 0.00087 1.90212 A49 2.03145 -0.00002 0.00000 0.00192 0.00193 2.03338 A50 2.21803 0.00002 0.00000 0.00399 0.00390 2.22193 D1 0.01033 0.00000 0.00000 -0.00745 -0.00746 0.00287 D2 -2.88374 0.00000 0.00000 -0.00765 -0.00767 -2.89141 D3 2.90180 -0.00001 0.00000 -0.00665 -0.00665 2.89515 D4 0.00772 -0.00001 0.00000 -0.00685 -0.00686 0.00087 D5 2.98311 -0.00001 0.00000 0.00400 0.00402 2.98714 D6 -0.57197 -0.00003 0.00000 -0.00984 -0.00976 -0.58173 D7 1.14597 -0.00003 0.00000 0.00522 0.00518 1.15115 D8 0.09237 0.00000 0.00000 0.00338 0.00340 0.09577 D9 2.82047 -0.00002 0.00000 -0.01045 -0.01039 2.81009 D10 -1.74477 -0.00002 0.00000 0.00461 0.00455 -1.74022 D11 -2.99227 0.00001 0.00000 0.00545 0.00543 -2.98683 D12 0.58880 0.00002 0.00000 -0.00813 -0.00822 0.58058 D13 -1.15989 0.00002 0.00000 0.00701 0.00707 -1.15282 D14 -0.09937 0.00000 0.00000 0.00587 0.00586 -0.09351 D15 -2.80149 0.00002 0.00000 -0.00771 -0.00779 -2.80928 D16 1.73301 0.00002 0.00000 0.00743 0.00749 1.74049 D17 -0.59733 0.00001 0.00000 0.04254 0.04255 -0.55478 D18 1.50761 0.00004 0.00000 0.04650 0.04651 1.55411 D19 -2.77385 0.00001 0.00000 0.04394 0.04401 -2.72984 D20 2.97126 0.00001 0.00000 0.02903 0.02899 3.00025 D21 -1.20699 0.00005 0.00000 0.03299 0.03295 -1.17404 D22 0.79474 0.00001 0.00000 0.03043 0.03046 0.82520 D23 1.17841 0.00004 0.00000 0.03092 0.03083 1.20924 D24 -2.99983 0.00008 0.00000 0.03488 0.03478 -2.96505 D25 -0.99811 0.00004 0.00000 0.03232 0.03229 -0.96582 D26 -1.02264 -0.00002 0.00000 0.01998 0.01999 -1.00264 D27 0.97281 0.00000 0.00000 0.02217 0.02212 0.99493 D28 -3.06152 0.00001 0.00000 0.02020 0.02022 -3.04129 D29 1.09204 -0.00001 0.00000 0.01945 0.01948 1.11152 D30 3.08749 0.00001 0.00000 0.02164 0.02161 3.10910 D31 -0.94684 0.00002 0.00000 0.01967 0.01971 -0.92713 D32 3.14127 -0.00005 0.00000 0.01564 0.01573 -3.12619 D33 -1.14647 -0.00003 0.00000 0.01783 0.01786 -1.12861 D34 1.10239 -0.00002 0.00000 0.01586 0.01596 1.11835 D35 2.67604 0.00006 0.00000 0.04514 0.04509 2.72113 D36 -1.60807 0.00003 0.00000 0.04503 0.04503 -1.56303 D37 0.50279 0.00004 0.00000 0.04368 0.04368 0.54647 D38 -0.86695 0.00005 0.00000 0.03170 0.03168 -0.83527 D39 1.13213 0.00001 0.00000 0.03159 0.03163 1.16375 D40 -3.04020 0.00003 0.00000 0.03023 0.03027 -3.00993 D41 0.92627 0.00002 0.00000 0.02977 0.02979 0.95605 D42 2.92535 -0.00001 0.00000 0.02966 0.02973 2.95508 D43 -1.24699 0.00000 0.00000 0.02830 0.02838 -1.21861 D44 0.97766 0.00003 0.00000 0.02316 0.02315 1.00080 D45 3.01678 0.00001 0.00000 0.02210 0.02210 3.03888 D46 -1.02087 0.00003 0.00000 0.02311 0.02315 -0.99773 D47 -1.13552 0.00002 0.00000 0.02210 0.02207 -1.11346 D48 0.90360 0.00001 0.00000 0.02104 0.02102 0.92462 D49 -3.13405 0.00002 0.00000 0.02205 0.02207 -3.11199 D50 3.10457 0.00006 0.00000 0.02077 0.02069 3.12525 D51 -1.13950 0.00004 0.00000 0.01971 0.01964 -1.11986 D52 1.10604 0.00006 0.00000 0.02072 0.02069 1.12672 D53 0.06169 -0.00003 0.00000 -0.05570 -0.05569 0.00599 D54 -2.03043 -0.00004 0.00000 -0.06063 -0.06061 -2.09104 D55 2.23258 -0.00005 0.00000 -0.05908 -0.05913 2.17345 D56 -2.10258 -0.00002 0.00000 -0.05786 -0.05781 -2.16039 D57 2.08849 -0.00003 0.00000 -0.06279 -0.06272 2.02577 D58 0.06831 -0.00004 0.00000 -0.06124 -0.06124 0.00707 D59 2.16353 -0.00004 0.00000 -0.05928 -0.05929 2.10424 D60 0.07142 -0.00004 0.00000 -0.06420 -0.06420 0.00722 D61 -1.94876 -0.00006 0.00000 -0.06265 -0.06272 -2.01148 D62 -1.77326 -0.00001 0.00000 -0.00278 -0.00277 -1.77604 D63 2.38637 -0.00002 0.00000 -0.00379 -0.00378 2.38259 D64 0.31153 -0.00004 0.00000 -0.00329 -0.00327 0.30826 D65 1.78234 -0.00003 0.00000 -0.00832 -0.00832 1.77402 D66 -2.37582 -0.00002 0.00000 -0.00962 -0.00962 -2.38544 D67 -0.30239 0.00002 0.00000 -0.00763 -0.00765 -0.31004 D68 -2.17336 0.00002 0.00000 0.00814 0.00826 -2.16510 D69 2.46505 0.00001 0.00000 0.00136 0.00134 2.46639 D70 -0.20240 0.00004 0.00000 0.01289 0.01286 -0.18954 D71 2.15307 0.00002 0.00000 0.01304 0.01291 2.16599 D72 0.17871 0.00001 0.00000 0.01556 0.01558 0.19429 D73 -2.47195 0.00001 0.00000 0.00293 0.00297 -2.46898 D74 0.02805 -0.00001 0.00000 -0.02635 -0.02634 0.00170 D75 1.93780 0.00002 0.00000 -0.01994 -0.01990 1.91789 D76 -1.76166 0.00001 0.00000 -0.00648 -0.00640 -1.76806 D77 -1.89466 -0.00007 0.00000 -0.02464 -0.02466 -1.91932 D78 0.01509 -0.00004 0.00000 -0.01822 -0.01822 -0.00313 D79 2.59882 -0.00005 0.00000 -0.00477 -0.00472 2.59410 D80 1.78674 -0.00002 0.00000 -0.01174 -0.01180 1.77494 D81 -2.58670 0.00001 0.00000 -0.00532 -0.00536 -2.59206 D82 -0.00297 0.00000 0.00000 0.00813 0.00814 0.00517 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.106566 0.001800 NO RMS Displacement 0.022237 0.001200 NO Predicted change in Energy=-2.788450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789197 -0.705200 1.530889 2 6 0 -0.787539 0.706218 1.530401 3 6 0 -1.108890 1.366770 0.359357 4 6 0 -1.108911 -1.365489 0.358726 5 1 0 -0.325162 -1.245286 2.352267 6 1 0 -0.321451 1.245598 2.351126 7 1 0 -0.969889 2.445470 0.306258 8 1 0 -0.972482 -2.444630 0.306975 9 6 0 -2.113415 -0.778171 -0.610882 10 1 0 -1.935598 -1.168689 -1.621986 11 1 0 -3.111330 -1.142584 -0.330830 12 6 0 -2.116558 0.779939 -0.606937 13 1 0 -3.113966 1.138885 -0.317828 14 1 0 -1.947466 1.175848 -1.617319 15 6 0 2.581403 -0.000248 0.170515 16 1 0 3.464953 -0.000786 -0.492424 17 1 0 2.888174 0.001939 1.220113 18 8 0 1.781602 -1.144228 -0.090262 19 8 0 1.780142 1.143416 -0.092624 20 6 0 0.716223 -0.693338 -0.867338 21 1 0 0.389218 -1.348944 -1.662825 22 6 0 0.717584 0.689820 -0.870215 23 1 0 0.388124 1.343896 -1.665823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411418 0.000000 3 C 2.401614 1.382367 0.000000 4 C 1.382811 2.401681 2.732259 0.000000 5 H 1.087052 2.167400 3.377685 2.145440 0.000000 6 H 2.167299 1.087088 2.145201 3.377503 2.490887 7 H 3.385128 2.134660 1.088914 3.813855 4.268900 8 H 2.134755 3.385087 3.814200 1.088961 2.457777 9 C 2.519140 2.923431 2.559532 1.514633 3.492320 10 H 3.386692 3.843287 3.322307 2.155311 4.288829 11 H 3.008256 3.504605 3.283745 2.129520 3.869404 12 C 2.921955 2.517923 1.514427 2.559437 4.008431 13 H 3.496134 3.002568 2.128577 3.278698 4.537742 14 H 3.845926 3.387347 2.155669 3.326609 4.924568 15 C 3.702502 3.701101 3.939881 3.939254 3.841651 16 H 4.763170 4.761865 4.849307 4.848413 4.899594 17 H 3.757617 3.755417 4.310474 4.311443 3.628068 18 O 3.070812 3.556850 3.855154 2.933533 3.227168 19 O 3.557342 3.068931 2.932692 3.852915 4.014436 20 C 2.831595 3.157405 3.013281 2.299160 3.428555 21 H 3.464517 3.975567 3.702519 2.516214 4.079466 22 C 3.159394 2.833482 2.303501 3.011757 3.900813 23 H 3.975405 3.464774 2.518517 3.698741 4.832979 6 7 8 9 10 6 H 0.000000 7 H 2.457977 0.000000 8 H 4.268510 4.890101 0.000000 9 C 4.010021 3.541279 2.218395 0.000000 10 H 4.921369 4.208666 2.505296 1.098387 0.000000 11 H 4.547497 4.226794 2.583948 1.098663 1.746457 12 C 3.491329 2.218731 3.541467 1.558117 2.204591 13 H 3.864304 2.587221 4.221127 2.182220 2.900738 14 H 4.289213 2.503547 4.214423 2.204233 2.344572 15 C 3.838458 4.314120 4.315521 4.822558 4.998161 16 H 4.896540 5.127366 5.128571 5.633521 5.639669 17 H 3.623199 4.657319 4.660921 5.383030 5.719850 18 O 4.011792 4.540249 3.071453 3.946670 4.020492 19 O 3.224756 3.068733 4.539900 4.372742 4.635893 20 C 3.898045 3.751322 2.701437 2.842502 2.797786 21 H 4.832028 4.485759 2.633413 2.774084 2.332152 22 C 3.430091 2.704434 3.750583 3.199501 3.325446 23 H 4.080323 2.635672 4.482868 3.445833 3.422673 11 12 13 14 15 11 H 0.000000 12 C 2.182178 0.000000 13 H 2.281508 1.098749 0.000000 14 H 2.895646 1.098276 1.746645 0.000000 15 C 5.827820 4.825345 5.828664 5.009012 0.000000 16 H 6.676625 5.637012 6.679185 5.651914 1.104604 17 H 6.301540 5.384305 6.299492 5.728219 1.093512 18 O 4.898843 4.377787 5.406568 4.649796 1.419991 19 O 5.404539 3.947265 4.899289 4.027506 1.420995 20 C 3.890993 3.203592 4.281280 3.339396 2.244194 21 H 3.751084 3.453398 4.502290 3.440456 3.160029 22 C 4.278928 2.847770 3.897123 2.810138 2.243465 23 H 4.495661 2.777178 3.758158 2.342129 3.160590 16 17 18 19 20 16 H 0.000000 17 H 1.807060 0.000000 18 O 2.074335 2.062833 0.000000 19 O 2.075482 2.062518 2.287645 0.000000 20 C 2.859319 3.091639 1.393622 2.259595 0.000000 21 H 3.556334 4.047344 2.110354 3.257615 1.081457 22 C 2.857919 3.090973 2.259246 1.392633 1.383161 23 H 3.556953 4.047187 3.258057 2.110181 2.212589 21 22 23 21 H 0.000000 22 C 2.211925 0.000000 23 H 2.692841 1.081365 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817630 0.703816 1.468172 2 6 0 0.816913 -0.707600 1.465915 3 6 0 1.104790 -1.366440 0.285239 4 6 0 1.102944 1.365818 0.288123 5 1 0 0.377122 1.242530 2.303290 6 1 0 0.375064 -1.248352 2.299052 7 1 0 0.965044 -2.445170 0.234785 8 1 0 0.964348 2.444925 0.241718 9 6 0 2.079452 0.780444 -0.710818 10 1 0 1.872272 1.172116 -1.715867 11 1 0 3.084784 1.145215 -0.459205 12 6 0 2.083761 -0.777666 -0.708969 13 1 0 3.089338 -1.136267 -0.449220 14 1 0 1.885855 -1.172416 -1.714561 15 6 0 -2.590339 -0.001816 0.204705 16 1 0 -3.492649 -0.001069 -0.432465 17 1 0 -2.866698 -0.005552 1.262713 18 8 0 -1.799170 1.143063 -0.077567 19 8 0 -1.796231 -1.144574 -0.082914 20 6 0 -0.756350 0.693918 -0.885637 21 1 0 -0.452877 1.350764 -1.689382 22 6 0 -0.756857 -0.689236 -0.890253 23 1 0 -0.450047 -1.342068 -1.695876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535544 0.9983109 0.9268442 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 649.0725887784 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007974 -0.000687 -0.002308 Ang= -0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583327 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030842 -0.000021803 -0.000078420 2 6 0.000034297 -0.000026525 0.000175721 3 6 -0.000022552 0.000226144 -0.000103321 4 6 -0.000050629 -0.000171584 0.000060392 5 1 0.000023435 0.000001587 -0.000005776 6 1 0.000019485 -0.000007835 -0.000013423 7 1 -0.000026145 0.000010448 0.000022644 8 1 0.000017216 0.000001684 0.000000389 9 6 0.000029838 0.000197569 -0.000027779 10 1 -0.000020511 0.000072989 -0.000012234 11 1 -0.000023563 0.000056044 0.000066888 12 6 -0.000012284 -0.000209649 -0.000076684 13 1 -0.000021369 -0.000080217 0.000009255 14 1 0.000016037 -0.000035378 -0.000026882 15 6 -0.000027468 0.000294345 -0.000043120 16 1 -0.000002804 0.000063091 0.000017823 17 1 -0.000065124 -0.000056462 0.000012106 18 8 -0.000398910 -0.000115313 0.000014900 19 8 0.000296111 -0.000187657 -0.000030069 20 6 0.000463079 -0.000192987 -0.000046732 21 1 -0.000012842 0.000010344 0.000017519 22 6 -0.000255915 0.000184786 0.000076593 23 1 0.000009775 -0.000013622 -0.000009789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463079 RMS 0.000121165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264696 RMS 0.000052390 Search for a saddle point. Step number 11 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 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00064 0.00134 0.00290 0.00496 Eigenvalues --- 0.01344 0.01452 0.01499 0.01610 0.02304 Eigenvalues --- 0.02386 0.02528 0.02847 0.03208 0.03515 Eigenvalues --- 0.03609 0.04080 0.04362 0.04644 0.05187 Eigenvalues --- 0.05189 0.05475 0.07192 0.07200 0.07503 Eigenvalues --- 0.07543 0.07947 0.08524 0.09186 0.09443 Eigenvalues --- 0.09594 0.10161 0.10657 0.10960 0.11804 Eigenvalues --- 0.11868 0.12628 0.14565 0.18598 0.18977 Eigenvalues --- 0.23093 0.25501 0.25781 0.25891 0.28655 Eigenvalues --- 0.29118 0.29884 0.30412 0.31511 0.31912 Eigenvalues --- 0.31949 0.32762 0.33984 0.35270 0.35271 Eigenvalues --- 0.35973 0.36064 0.37568 0.38792 0.39150 Eigenvalues --- 0.41536 0.41578 0.43841 Eigenvectors required to have negative eigenvalues: R8 R11 D79 D81 D73 1 0.56285 0.56194 0.17454 -0.17389 -0.15595 D69 R24 D6 D12 D37 1 0.15574 -0.12333 0.11772 -0.11710 -0.11254 RFO step: Lambda0=8.236512080D-09 Lambda=-6.42863424D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00325531 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00000853 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66719 0.00005 0.00000 0.00010 0.00010 2.66729 R2 2.61313 -0.00001 0.00000 -0.00020 -0.00020 2.61293 R3 2.05423 0.00001 0.00000 0.00005 0.00005 2.05428 R4 2.61230 0.00016 0.00000 0.00082 0.00082 2.61311 R5 2.05430 -0.00001 0.00000 -0.00003 -0.00003 2.05427 R6 2.05775 0.00001 0.00000 0.00003 0.00003 2.05778 R7 2.86185 0.00010 0.00000 0.00041 0.00041 2.86226 R8 4.35299 0.00000 0.00000 -0.00578 -0.00578 4.34721 R9 2.05784 0.00000 0.00000 -0.00007 -0.00007 2.05776 R10 2.86224 0.00007 0.00000 -0.00010 -0.00010 2.86214 R11 4.34478 0.00001 0.00000 0.00532 0.00532 4.35010 R12 2.07565 -0.00002 0.00000 -0.00013 -0.00013 2.07552 R13 2.07617 0.00002 0.00000 0.00013 0.00013 2.07630 R14 2.94442 -0.00019 0.00000 -0.00078 -0.00077 2.94364 R15 2.07634 0.00000 0.00000 -0.00006 -0.00006 2.07627 R16 2.07544 0.00001 0.00000 0.00008 0.00008 2.07552 R17 2.08740 -0.00001 0.00000 -0.00011 -0.00011 2.08729 R18 2.06644 -0.00001 0.00000 0.00007 0.00007 2.06651 R19 2.68339 0.00018 0.00000 0.00130 0.00130 2.68470 R20 2.68529 -0.00020 0.00000 -0.00128 -0.00128 2.68401 R21 2.63356 -0.00026 0.00000 -0.00154 -0.00154 2.63202 R22 2.63170 0.00005 0.00000 0.00088 0.00088 2.63257 R23 2.04366 -0.00001 0.00000 -0.00013 -0.00013 2.04353 R24 2.61380 0.00013 0.00000 0.00042 0.00042 2.61422 R25 2.04348 0.00000 0.00000 0.00009 0.00009 2.04358 A1 2.06858 0.00004 0.00000 0.00046 0.00046 2.06904 A2 2.09047 -0.00001 0.00000 -0.00028 -0.00028 2.09019 A3 2.09665 -0.00002 0.00000 -0.00002 -0.00002 2.09664 A4 2.06901 -0.00003 0.00000 -0.00018 -0.00018 2.06883 A5 2.09026 0.00001 0.00000 0.00001 0.00001 2.09026 A6 2.09687 0.00001 0.00000 -0.00015 -0.00015 2.09672 A7 2.07715 0.00000 0.00000 -0.00017 -0.00017 2.07698 A8 2.10602 -0.00005 0.00000 -0.00012 -0.00012 2.10590 A9 1.69858 -0.00005 0.00000 0.00046 0.00046 1.69904 A10 2.02382 0.00005 0.00000 -0.00021 -0.00020 2.02361 A11 1.73542 0.00003 0.00000 0.00072 0.00072 1.73613 A12 1.64399 0.00002 0.00000 0.00002 0.00002 1.64400 A13 2.07660 0.00001 0.00000 0.00046 0.00046 2.07706 A14 2.10694 -0.00005 0.00000 -0.00075 -0.00075 2.10618 A15 1.70006 -0.00003 0.00000 -0.00169 -0.00169 1.69837 A16 2.02298 0.00005 0.00000 0.00076 0.00076 2.02374 A17 1.73647 -0.00001 0.00000 -0.00038 -0.00038 1.73609 A18 1.64259 0.00002 0.00000 0.00097 0.00096 1.64355 A19 1.92203 0.00002 0.00000 0.00073 0.00073 1.92277 A20 1.88661 -0.00002 0.00000 -0.00064 -0.00064 1.88597 A21 1.96869 0.00008 0.00000 0.00048 0.00048 1.96917 A22 1.83772 0.00004 0.00000 0.00046 0.00046 1.83818 A23 1.93713 -0.00007 0.00000 -0.00041 -0.00041 1.93672 A24 1.90626 -0.00005 0.00000 -0.00066 -0.00065 1.90561 A25 1.96900 0.00002 0.00000 0.00017 0.00017 1.96917 A26 1.88550 0.00002 0.00000 0.00042 0.00042 1.88591 A27 1.92290 0.00002 0.00000 -0.00016 -0.00016 1.92274 A28 1.90623 -0.00006 0.00000 -0.00057 -0.00057 1.90566 A29 1.93675 -0.00003 0.00000 -0.00008 -0.00008 1.93667 A30 1.83803 0.00002 0.00000 0.00023 0.00023 1.83826 A31 1.93014 0.00003 0.00000 0.00004 0.00004 1.93018 A32 1.91763 0.00004 0.00000 0.00028 0.00028 1.91790 A33 1.91802 -0.00005 0.00000 -0.00017 -0.00017 1.91785 A34 1.91335 -0.00008 0.00000 -0.00132 -0.00132 1.91203 A35 1.91168 -0.00001 0.00000 0.00087 0.00087 1.91255 A36 1.87212 0.00006 0.00000 0.00031 0.00031 1.87243 A37 1.84661 -0.00006 0.00000 0.00022 0.00021 1.84682 A38 1.84573 -0.00002 0.00000 0.00139 0.00138 1.84711 A39 1.78741 -0.00010 0.00000 -0.00241 -0.00241 1.78500 A40 1.54579 0.00003 0.00000 -0.00062 -0.00062 1.54517 A41 1.86945 -0.00002 0.00000 -0.00149 -0.00149 1.86796 A42 2.03216 0.00001 0.00000 0.00068 0.00068 2.03284 A43 1.90069 0.00006 0.00000 0.00098 0.00098 1.90167 A44 2.22055 -0.00003 0.00000 0.00068 0.00068 2.22123 A45 1.78362 0.00001 0.00000 0.00165 0.00165 1.78527 A46 1.86710 0.00002 0.00000 0.00167 0.00167 1.86877 A47 1.54419 0.00002 0.00000 0.00192 0.00192 1.54611 A48 1.90212 -0.00005 0.00000 -0.00085 -0.00086 1.90127 A49 2.03338 0.00005 0.00000 -0.00085 -0.00086 2.03252 A50 2.22193 -0.00002 0.00000 -0.00108 -0.00109 2.22084 D1 0.00287 -0.00001 0.00000 -0.00313 -0.00313 -0.00026 D2 -2.89141 -0.00001 0.00000 -0.00165 -0.00165 -2.89305 D3 2.89515 0.00000 0.00000 -0.00239 -0.00239 2.89276 D4 0.00087 0.00001 0.00000 -0.00091 -0.00091 -0.00004 D5 2.98714 0.00001 0.00000 -0.00032 -0.00032 2.98682 D6 -0.58173 0.00004 0.00000 0.00110 0.00111 -0.58063 D7 1.15115 0.00004 0.00000 0.00102 0.00102 1.15217 D8 0.09577 0.00000 0.00000 -0.00102 -0.00102 0.09475 D9 2.81009 0.00003 0.00000 0.00040 0.00040 2.81049 D10 -1.74022 0.00003 0.00000 0.00032 0.00032 -1.73990 D11 -2.98683 -0.00001 0.00000 -0.00053 -0.00053 -2.98737 D12 0.58058 -0.00003 0.00000 0.00083 0.00083 0.58141 D13 -1.15282 -0.00001 0.00000 0.00055 0.00055 -1.15228 D14 -0.09351 -0.00001 0.00000 -0.00200 -0.00200 -0.09552 D15 -2.80928 -0.00003 0.00000 -0.00064 -0.00064 -2.80992 D16 1.74049 -0.00001 0.00000 -0.00092 -0.00092 1.73957 D17 -0.55478 0.00003 0.00000 0.00356 0.00356 -0.55123 D18 1.55411 -0.00001 0.00000 0.00323 0.00323 1.55734 D19 -2.72984 0.00004 0.00000 0.00366 0.00366 -2.72618 D20 3.00025 0.00002 0.00000 0.00487 0.00487 3.00512 D21 -1.17404 -0.00002 0.00000 0.00455 0.00455 -1.16949 D22 0.82520 0.00003 0.00000 0.00497 0.00497 0.83017 D23 1.20924 -0.00003 0.00000 0.00409 0.00409 1.21333 D24 -2.96505 -0.00007 0.00000 0.00377 0.00377 -2.96128 D25 -0.96582 -0.00002 0.00000 0.00419 0.00419 -0.96163 D26 -1.00264 0.00005 0.00000 0.00068 0.00068 -1.00197 D27 0.99493 0.00000 0.00000 0.00108 0.00108 0.99601 D28 -3.04129 -0.00001 0.00000 0.00098 0.00098 -3.04031 D29 1.11152 0.00004 0.00000 0.00080 0.00080 1.11233 D30 3.10910 0.00000 0.00000 0.00120 0.00120 3.11030 D31 -0.92713 -0.00001 0.00000 0.00111 0.00111 -0.92602 D32 -3.12619 0.00010 0.00000 0.00072 0.00072 -3.12547 D33 -1.12861 0.00006 0.00000 0.00111 0.00112 -1.12749 D34 1.11835 0.00005 0.00000 0.00102 0.00102 1.11937 D35 2.72113 -0.00003 0.00000 0.00374 0.00374 2.72487 D36 -1.56303 0.00001 0.00000 0.00432 0.00432 -1.55871 D37 0.54647 -0.00001 0.00000 0.00337 0.00337 0.54983 D38 -0.83527 -0.00001 0.00000 0.00507 0.00507 -0.83020 D39 1.16375 0.00003 0.00000 0.00565 0.00565 1.16940 D40 -3.00993 0.00001 0.00000 0.00469 0.00469 -3.00524 D41 0.95605 0.00000 0.00000 0.00528 0.00528 0.96133 D42 2.95508 0.00005 0.00000 0.00586 0.00586 2.96094 D43 -1.21861 0.00002 0.00000 0.00490 0.00490 -1.21370 D44 1.00080 -0.00001 0.00000 0.00037 0.00037 1.00117 D45 3.03888 0.00000 0.00000 0.00072 0.00072 3.03960 D46 -0.99773 -0.00002 0.00000 0.00090 0.00090 -0.99683 D47 -1.11346 0.00000 0.00000 0.00044 0.00044 -1.11301 D48 0.92462 0.00001 0.00000 0.00080 0.00080 0.92542 D49 -3.11199 -0.00002 0.00000 0.00098 0.00097 -3.11101 D50 3.12525 -0.00005 0.00000 -0.00049 -0.00049 3.12476 D51 -1.11986 -0.00004 0.00000 -0.00014 -0.00014 -1.12000 D52 1.12672 -0.00007 0.00000 0.00004 0.00004 1.12676 D53 0.00599 -0.00001 0.00000 -0.00520 -0.00520 0.00079 D54 -2.09104 -0.00001 0.00000 -0.00544 -0.00544 -2.09648 D55 2.17345 0.00001 0.00000 -0.00534 -0.00534 2.16811 D56 -2.16039 -0.00004 0.00000 -0.00621 -0.00621 -2.16660 D57 2.02577 -0.00004 0.00000 -0.00645 -0.00645 2.01932 D58 0.00707 -0.00001 0.00000 -0.00635 -0.00635 0.00072 D59 2.10424 -0.00002 0.00000 -0.00614 -0.00614 2.09810 D60 0.00722 -0.00001 0.00000 -0.00639 -0.00639 0.00083 D61 -2.01148 0.00001 0.00000 -0.00628 -0.00629 -2.01777 D62 -1.77604 0.00002 0.00000 -0.00439 -0.00439 -1.78043 D63 2.38259 0.00002 0.00000 -0.00377 -0.00377 2.37883 D64 0.30826 0.00003 0.00000 -0.00426 -0.00426 0.30401 D65 1.77402 0.00009 0.00000 0.00701 0.00701 1.78102 D66 -2.38544 0.00009 0.00000 0.00750 0.00751 -2.37794 D67 -0.31004 0.00003 0.00000 0.00659 0.00659 -0.30345 D68 -2.16510 0.00000 0.00000 0.00264 0.00264 -2.16245 D69 2.46639 0.00002 0.00000 0.00442 0.00442 2.47081 D70 -0.18954 -0.00004 0.00000 0.00022 0.00022 -0.18932 D71 2.16599 -0.00005 0.00000 -0.00414 -0.00414 2.16185 D72 0.19429 -0.00006 0.00000 -0.00646 -0.00646 0.18783 D73 -2.46898 -0.00001 0.00000 -0.00130 -0.00131 -2.47029 D74 0.00170 0.00000 0.00000 -0.00123 -0.00123 0.00047 D75 1.91789 -0.00001 0.00000 0.00108 0.00108 1.91897 D76 -1.76806 -0.00004 0.00000 -0.00470 -0.00470 -1.77276 D77 -1.91932 0.00009 0.00000 0.00181 0.00181 -1.91751 D78 -0.00313 0.00009 0.00000 0.00411 0.00411 0.00098 D79 2.59410 0.00005 0.00000 -0.00166 -0.00166 2.59244 D80 1.77494 0.00000 0.00000 -0.00299 -0.00299 1.77195 D81 -2.59206 0.00000 0.00000 -0.00069 -0.00069 -2.59274 D82 0.00517 -0.00004 0.00000 -0.00646 -0.00646 -0.00129 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.015331 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-3.209965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786481 -0.706035 1.529488 2 6 0 -0.786041 0.705434 1.529623 3 6 0 -1.107648 1.366211 0.358264 4 6 0 -1.108740 -1.366593 0.358301 5 1 0 -0.320244 -1.245835 2.349843 6 1 0 -0.319524 1.244852 2.350059 7 1 0 -0.970020 2.445135 0.305850 8 1 0 -0.971280 -2.445517 0.305602 9 6 0 -2.115531 -0.778696 -0.608501 10 1 0 -1.943479 -1.171433 -1.619670 11 1 0 -3.113135 -1.139703 -0.322717 12 6 0 -2.115370 0.779012 -0.608089 13 1 0 -3.112628 1.140124 -0.321293 14 1 0 -1.943963 1.172206 -1.619188 15 6 0 2.579685 0.000421 0.172811 16 1 0 3.466926 0.000283 -0.485084 17 1 0 2.880484 0.000397 1.224175 18 8 0 1.780665 -1.143773 -0.093124 19 8 0 1.780828 1.144137 -0.093713 20 6 0 0.717082 -0.691680 -0.870500 21 1 0 0.388856 -1.346570 -1.665979 22 6 0 0.716495 0.691704 -0.870387 23 1 0 0.388633 1.346128 -1.666437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411469 0.000000 3 C 2.401899 1.382801 0.000000 4 C 1.382703 2.401962 2.732803 0.000000 5 H 1.087080 2.167298 3.377747 2.145355 0.000000 6 H 2.167336 1.087072 2.145487 3.377811 2.490688 7 H 3.385387 2.134953 1.088929 3.814611 4.268884 8 H 2.134911 3.385414 3.814530 1.088922 2.458049 9 C 2.518462 2.922628 2.559509 1.514581 3.491858 10 H 3.387098 3.844520 3.324225 2.155746 4.289226 11 H 3.005337 3.500150 3.281054 2.129052 3.867050 12 C 2.922421 2.518400 1.514643 2.559459 4.008970 13 H 3.499237 3.004639 2.129051 3.280403 4.541496 14 H 3.844700 3.387281 2.155778 3.324689 4.923068 15 C 3.697394 3.696768 3.936521 3.937970 3.834346 16 H 4.759081 4.758572 4.848063 4.849367 4.892062 17 H 3.746851 3.746169 4.303539 4.304916 3.614537 18 O 3.068342 3.555398 3.853066 2.932933 3.223712 19 O 3.556542 3.068631 2.932046 3.854567 4.012161 20 C 2.832111 3.157831 3.012377 2.301974 3.428373 21 H 3.464493 3.975296 3.700846 2.518115 4.079191 22 C 3.157850 2.831582 2.300444 3.012929 3.898560 23 H 3.975701 3.464844 2.517672 3.701424 4.832316 6 7 8 9 10 6 H 0.000000 7 H 2.458173 0.000000 8 H 4.268889 4.890652 0.000000 9 C 4.009173 3.541372 2.218826 0.000000 10 H 4.922846 4.211272 2.505021 1.098320 0.000000 11 H 4.542476 4.223635 2.586016 1.098732 1.746765 12 C 3.491806 2.218801 3.541378 1.557708 2.203878 13 H 3.866332 2.585949 4.223173 2.181413 2.897583 14 H 4.289406 2.504932 4.211751 2.203847 2.343639 15 C 3.833332 4.312161 4.313884 4.823123 5.004521 16 H 4.891236 5.127316 5.128819 5.637895 5.650900 17 H 3.613355 4.652574 4.654283 5.378276 5.721123 18 O 4.010669 4.539351 3.070296 3.947054 4.024966 19 O 3.223917 3.069106 4.540833 4.375375 4.643368 20 C 3.898296 3.750963 2.703650 2.846034 2.805352 21 H 4.831753 4.484605 2.635297 2.777174 2.339359 22 C 3.427912 2.702293 3.751492 3.201723 3.332892 23 H 4.079704 2.635085 4.484960 3.450353 3.432061 11 12 13 14 15 11 H 0.000000 12 C 2.181384 0.000000 13 H 2.279827 1.098716 0.000000 14 H 2.897020 1.098319 1.746808 0.000000 15 C 5.826973 4.822815 5.826276 5.004770 0.000000 16 H 6.680054 5.637692 6.679565 5.651310 1.104546 17 H 6.294137 5.377917 6.293238 5.721288 1.093548 18 O 4.899184 4.375086 5.404865 4.643865 1.420681 19 O 5.405482 3.946930 4.898747 4.025162 1.420315 20 C 3.895041 3.202277 4.280632 3.334031 2.244280 21 H 3.756473 3.450852 4.500246 3.433433 3.161528 22 C 4.280194 2.845327 3.894197 2.805285 2.244462 23 H 4.499701 2.777004 3.756418 2.339547 3.161403 16 17 18 19 20 16 H 0.000000 17 H 1.807064 0.000000 18 O 2.075084 2.062523 0.000000 19 O 2.074729 2.062575 2.287910 0.000000 20 C 2.861643 3.089813 1.392807 2.259464 0.000000 21 H 3.561325 4.046667 2.110008 3.257795 1.081388 22 C 2.862060 3.089974 2.259551 1.393098 1.383384 23 H 3.561289 4.046721 3.257710 2.110087 2.212251 21 22 23 21 H 0.000000 22 C 2.212436 0.000000 23 H 2.692697 1.081416 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815216 0.706634 1.466377 2 6 0 0.814494 -0.704835 1.467240 3 6 0 1.102391 -1.366269 0.287512 4 6 0 1.104038 1.366534 0.286130 5 1 0 0.372701 1.246947 2.299435 6 1 0 0.371482 -1.243740 2.300935 7 1 0 0.963104 -2.445189 0.239596 8 1 0 0.965348 2.445462 0.236831 9 6 0 2.082695 0.777934 -0.708724 10 1 0 1.881922 1.170201 -1.714767 11 1 0 3.088125 1.138867 -0.451723 12 6 0 2.082230 -0.779773 -0.707517 13 1 0 3.087197 -1.140958 -0.449129 14 1 0 1.881944 -1.173437 -1.713111 15 6 0 -2.588456 0.000229 0.206720 16 1 0 -3.494120 0.000230 -0.425574 17 1 0 -2.859115 0.000846 1.266244 18 8 0 -1.797123 1.144116 -0.082500 19 8 0 -1.797767 -1.143794 -0.081923 20 6 0 -0.756261 0.691402 -0.889697 21 1 0 -0.450748 1.345821 -1.694555 22 6 0 -0.755952 -0.691982 -0.888898 23 1 0 -0.451084 -1.346876 -1.693653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534786 0.9987663 0.9271837 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 649.1132825773 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001007 0.000262 0.000366 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586358 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017947 0.000006701 0.000009462 2 6 0.000013232 0.000001396 -0.000031893 3 6 -0.000017133 0.000001763 0.000031795 4 6 0.000004881 -0.000013912 -0.000000742 5 1 -0.000001028 0.000001404 0.000000179 6 1 0.000002631 -0.000002075 -0.000000310 7 1 0.000003915 -0.000000570 0.000003909 8 1 -0.000010211 -0.000002987 0.000009918 9 6 -0.000015792 0.000020088 -0.000004949 10 1 0.000004356 0.000003452 -0.000004087 11 1 0.000001404 0.000004175 -0.000002580 12 6 0.000009387 -0.000016078 -0.000007807 13 1 -0.000001143 -0.000003628 0.000000616 14 1 0.000000049 -0.000004861 -0.000002928 15 6 -0.000028801 -0.000103765 -0.000030805 16 1 0.000008674 -0.000018754 0.000014815 17 1 -0.000012450 0.000015936 0.000004691 18 8 0.000051718 0.000049019 -0.000004786 19 8 -0.000121211 0.000071598 0.000000547 20 6 -0.000035404 -0.000002019 0.000011834 21 1 0.000002136 0.000003969 -0.000004199 22 6 0.000123679 -0.000006246 0.000005451 23 1 -0.000000837 -0.000004606 0.000001870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123679 RMS 0.000029490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077557 RMS 0.000013403 Search for a saddle point. Step number 12 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 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03879 0.00008 0.00200 0.00290 0.00526 Eigenvalues --- 0.01345 0.01455 0.01498 0.01612 0.02306 Eigenvalues --- 0.02402 0.02528 0.02840 0.03201 0.03537 Eigenvalues --- 0.03613 0.04080 0.04361 0.04644 0.05177 Eigenvalues --- 0.05190 0.05474 0.07030 0.07201 0.07492 Eigenvalues --- 0.07504 0.07951 0.08524 0.09138 0.09473 Eigenvalues --- 0.09587 0.10166 0.10656 0.10965 0.11804 Eigenvalues --- 0.11867 0.12634 0.14565 0.18599 0.18974 Eigenvalues --- 0.23109 0.25487 0.25805 0.25891 0.28652 Eigenvalues --- 0.29144 0.29884 0.30411 0.31511 0.31911 Eigenvalues --- 0.31916 0.32773 0.33991 0.35270 0.35270 Eigenvalues --- 0.35972 0.36065 0.37626 0.38792 0.39164 Eigenvalues --- 0.41535 0.41578 0.43841 Eigenvectors required to have negative eigenvalues: R11 R8 D81 D79 D69 1 0.56428 0.56056 -0.17507 0.17399 0.15496 D73 R24 D6 D12 D80 1 -0.15349 -0.12292 0.11777 -0.11650 -0.11386 RFO step: Lambda0=3.953057867D-09 Lambda=-2.07635337D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01230945 RMS(Int)= 0.00009039 Iteration 2 RMS(Cart)= 0.00011756 RMS(Int)= 0.00002454 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66729 0.00000 0.00000 -0.00015 -0.00014 2.66715 R2 2.61293 0.00001 0.00000 0.00079 0.00080 2.61373 R3 2.05428 0.00000 0.00000 -0.00003 -0.00003 2.05426 R4 2.61311 -0.00002 0.00000 -0.00054 -0.00053 2.61258 R5 2.05427 0.00000 0.00000 0.00010 0.00010 2.05437 R6 2.05778 0.00000 0.00000 0.00002 0.00002 2.05780 R7 2.86226 0.00001 0.00000 -0.00031 -0.00032 2.86195 R8 4.34721 0.00000 0.00000 0.01314 0.01314 4.36035 R9 2.05776 0.00000 0.00000 -0.00001 -0.00001 2.05775 R10 2.86214 0.00001 0.00000 0.00050 0.00049 2.86264 R11 4.35010 0.00000 0.00000 -0.01345 -0.01345 4.33665 R12 2.07552 0.00000 0.00000 -0.00022 -0.00022 2.07530 R13 2.07630 0.00000 0.00000 -0.00005 -0.00005 2.07625 R14 2.94364 -0.00002 0.00000 -0.00023 -0.00023 2.94341 R15 2.07627 0.00000 0.00000 0.00004 0.00004 2.07631 R16 2.07552 0.00000 0.00000 0.00025 0.00025 2.07578 R17 2.08729 0.00000 0.00000 -0.00020 -0.00020 2.08709 R18 2.06651 0.00000 0.00000 0.00016 0.00016 2.06666 R19 2.68470 -0.00007 0.00000 -0.00236 -0.00236 2.68234 R20 2.68401 0.00006 0.00000 0.00293 0.00294 2.68695 R21 2.63202 -0.00001 0.00000 0.00119 0.00118 2.63320 R22 2.63257 -0.00008 0.00000 -0.00353 -0.00353 2.62904 R23 2.04353 0.00000 0.00000 0.00018 0.00018 2.04371 R24 2.61422 0.00000 0.00000 -0.00001 -0.00003 2.61419 R25 2.04358 0.00000 0.00000 -0.00023 -0.00023 2.04335 A1 2.06904 0.00000 0.00000 -0.00130 -0.00133 2.06771 A2 2.09019 0.00000 0.00000 0.00036 0.00037 2.09056 A3 2.09664 0.00000 0.00000 0.00108 0.00109 2.09772 A4 2.06883 0.00001 0.00000 0.00123 0.00120 2.07003 A5 2.09026 0.00000 0.00000 -0.00027 -0.00026 2.09000 A6 2.09672 0.00000 0.00000 -0.00092 -0.00091 2.09581 A7 2.07698 0.00000 0.00000 -0.00015 -0.00014 2.07684 A8 2.10590 0.00000 0.00000 0.00348 0.00343 2.10933 A9 1.69904 -0.00001 0.00000 -0.00388 -0.00386 1.69518 A10 2.02361 0.00000 0.00000 -0.00033 -0.00031 2.02330 A11 1.73613 0.00000 0.00000 0.00207 0.00208 1.73822 A12 1.64400 0.00001 0.00000 -0.00530 -0.00531 1.63869 A13 2.07706 0.00000 0.00000 0.00008 0.00008 2.07714 A14 2.10618 0.00000 0.00000 -0.00358 -0.00364 2.10255 A15 1.69837 -0.00002 0.00000 0.00376 0.00377 1.70214 A16 2.02374 0.00000 0.00000 0.00026 0.00028 2.02403 A17 1.73609 0.00001 0.00000 -0.00192 -0.00191 1.73418 A18 1.64355 0.00001 0.00000 0.00585 0.00584 1.64939 A19 1.92277 0.00000 0.00000 0.00098 0.00102 1.92379 A20 1.88597 0.00000 0.00000 -0.00173 -0.00169 1.88428 A21 1.96917 0.00000 0.00000 0.00023 0.00010 1.96927 A22 1.83818 0.00000 0.00000 0.00098 0.00097 1.83914 A23 1.93672 0.00000 0.00000 -0.00030 -0.00026 1.93645 A24 1.90561 0.00000 0.00000 -0.00017 -0.00013 1.90548 A25 1.96917 0.00000 0.00000 -0.00024 -0.00037 1.96880 A26 1.88591 0.00000 0.00000 0.00179 0.00183 1.88774 A27 1.92274 0.00000 0.00000 -0.00091 -0.00087 1.92187 A28 1.90566 0.00000 0.00000 -0.00010 -0.00006 1.90560 A29 1.93667 0.00000 0.00000 0.00036 0.00039 1.93707 A30 1.83826 0.00000 0.00000 -0.00089 -0.00091 1.83735 A31 1.93018 0.00000 0.00000 -0.00079 -0.00079 1.92939 A32 1.91790 -0.00001 0.00000 0.00017 0.00018 1.91808 A33 1.91785 0.00002 0.00000 0.00055 0.00056 1.91841 A34 1.91203 0.00000 0.00000 0.00151 0.00151 1.91355 A35 1.91255 -0.00002 0.00000 -0.00260 -0.00259 1.90996 A36 1.87243 0.00002 0.00000 0.00121 0.00118 1.87361 A37 1.84682 -0.00001 0.00000 0.00238 0.00230 1.84912 A38 1.84711 -0.00004 0.00000 0.00046 0.00042 1.84753 A39 1.78500 -0.00002 0.00000 -0.00210 -0.00207 1.78293 A40 1.54517 0.00001 0.00000 0.00666 0.00668 1.55185 A41 1.86796 0.00001 0.00000 0.00376 0.00372 1.87167 A42 2.03284 0.00001 0.00000 -0.00207 -0.00207 2.03077 A43 1.90167 0.00000 0.00000 -0.00057 -0.00059 1.90108 A44 2.22123 -0.00001 0.00000 -0.00224 -0.00227 2.21896 A45 1.78527 -0.00004 0.00000 0.00286 0.00291 1.78817 A46 1.86877 0.00000 0.00000 -0.00378 -0.00383 1.86494 A47 1.54611 0.00001 0.00000 -0.00517 -0.00515 1.54095 A48 1.90127 0.00003 0.00000 0.00184 0.00183 1.90309 A49 2.03252 0.00000 0.00000 0.00068 0.00068 2.03320 A50 2.22084 -0.00001 0.00000 0.00108 0.00106 2.22190 D1 -0.00026 0.00000 0.00000 -0.00377 -0.00377 -0.00403 D2 -2.89305 0.00000 0.00000 -0.00377 -0.00377 -2.89683 D3 2.89276 0.00000 0.00000 -0.00304 -0.00304 2.88972 D4 -0.00004 0.00000 0.00000 -0.00304 -0.00304 -0.00308 D5 2.98682 0.00000 0.00000 0.00332 0.00333 2.99015 D6 -0.58063 0.00001 0.00000 -0.00518 -0.00516 -0.58579 D7 1.15217 0.00001 0.00000 0.00327 0.00326 1.15542 D8 0.09475 0.00000 0.00000 0.00270 0.00270 0.09745 D9 2.81049 0.00000 0.00000 -0.00581 -0.00579 2.80470 D10 -1.73990 0.00000 0.00000 0.00264 0.00262 -1.73728 D11 -2.98737 0.00000 0.00000 0.00309 0.00308 -2.98429 D12 0.58141 -0.00001 0.00000 -0.00477 -0.00479 0.57662 D13 -1.15228 -0.00001 0.00000 0.00313 0.00314 -1.14913 D14 -0.09552 0.00000 0.00000 0.00319 0.00318 -0.09233 D15 -2.80992 0.00000 0.00000 -0.00467 -0.00469 -2.81461 D16 1.73957 -0.00001 0.00000 0.00323 0.00324 1.74282 D17 -0.55123 0.00001 0.00000 0.02306 0.02306 -0.52817 D18 1.55734 0.00000 0.00000 0.02400 0.02400 1.58135 D19 -2.72618 0.00001 0.00000 0.02346 0.02347 -2.70271 D20 3.00512 0.00000 0.00000 0.01543 0.01542 3.02054 D21 -1.16949 0.00000 0.00000 0.01637 0.01636 -1.15313 D22 0.83017 0.00000 0.00000 0.01583 0.01583 0.84600 D23 1.21333 0.00000 0.00000 0.01588 0.01586 1.22919 D24 -2.96128 -0.00001 0.00000 0.01682 0.01680 -2.94448 D25 -0.96163 0.00000 0.00000 0.01628 0.01627 -0.94535 D26 -1.00197 0.00000 0.00000 0.00995 0.00996 -0.99201 D27 0.99601 0.00001 0.00000 0.01181 0.01180 1.00780 D28 -3.04031 0.00000 0.00000 0.01022 0.01022 -3.03009 D29 1.11233 -0.00001 0.00000 0.00926 0.00927 1.12160 D30 3.11030 0.00000 0.00000 0.01112 0.01111 3.12142 D31 -0.92602 0.00000 0.00000 0.00953 0.00954 -0.91648 D32 -3.12547 0.00000 0.00000 0.00808 0.00811 -3.11736 D33 -1.12749 0.00001 0.00000 0.00994 0.00995 -1.11755 D34 1.11937 0.00000 0.00000 0.00835 0.00837 1.12774 D35 2.72487 -0.00001 0.00000 0.02399 0.02397 2.74884 D36 -1.55871 0.00000 0.00000 0.02472 0.02472 -1.53399 D37 0.54983 -0.00001 0.00000 0.02347 0.02347 0.57330 D38 -0.83020 -0.00001 0.00000 0.01573 0.01572 -0.81448 D39 1.16940 0.00000 0.00000 0.01646 0.01647 1.18587 D40 -3.00524 -0.00001 0.00000 0.01520 0.01521 -2.99002 D41 0.96133 0.00001 0.00000 0.01663 0.01664 0.97797 D42 2.96094 0.00001 0.00000 0.01736 0.01738 2.97832 D43 -1.21370 0.00001 0.00000 0.01610 0.01613 -1.19758 D44 1.00117 -0.00001 0.00000 0.01153 0.01151 1.01268 D45 3.03960 0.00000 0.00000 0.01076 0.01076 3.05036 D46 -0.99683 0.00000 0.00000 0.01165 0.01167 -0.98516 D47 -1.11301 0.00000 0.00000 0.01090 0.01088 -1.10213 D48 0.92542 0.00000 0.00000 0.01014 0.01013 0.93554 D49 -3.11101 0.00000 0.00000 0.01102 0.01104 -3.09997 D50 3.12476 -0.00001 0.00000 0.00963 0.00960 3.13436 D51 -1.12000 0.00000 0.00000 0.00887 0.00884 -1.11115 D52 1.12676 0.00000 0.00000 0.00976 0.00975 1.13652 D53 0.00079 0.00000 0.00000 -0.02998 -0.02998 -0.02918 D54 -2.09648 0.00000 0.00000 -0.03201 -0.03200 -2.12848 D55 2.16811 0.00000 0.00000 -0.03108 -0.03109 2.13702 D56 -2.16660 0.00000 0.00000 -0.03121 -0.03119 -2.19779 D57 2.01932 0.00000 0.00000 -0.03324 -0.03322 1.98610 D58 0.00072 0.00000 0.00000 -0.03231 -0.03231 -0.03159 D59 2.09810 0.00000 0.00000 -0.03213 -0.03214 2.06596 D60 0.00083 0.00000 0.00000 -0.03416 -0.03416 -0.03333 D61 -2.01777 0.00000 0.00000 -0.03323 -0.03325 -2.05102 D62 -1.78043 -0.00003 0.00000 -0.01896 -0.01895 -1.79938 D63 2.37883 -0.00002 0.00000 -0.01906 -0.01907 2.35976 D64 0.30401 0.00000 0.00000 -0.01749 -0.01748 0.28652 D65 1.78102 0.00000 0.00000 0.01258 0.01258 1.79360 D66 -2.37794 0.00000 0.00000 0.01028 0.01029 -2.36765 D67 -0.30345 -0.00001 0.00000 0.01135 0.01135 -0.29210 D68 -2.16245 0.00001 0.00000 0.01393 0.01397 -2.14848 D69 2.47081 0.00001 0.00000 0.00791 0.00791 2.47873 D70 -0.18932 0.00001 0.00000 0.01696 0.01696 -0.17236 D71 2.16185 0.00000 0.00000 -0.00305 -0.00308 2.15877 D72 0.18783 0.00001 0.00000 -0.00084 -0.00083 0.18701 D73 -2.47029 -0.00001 0.00000 -0.00732 -0.00731 -2.47760 D74 0.00047 0.00000 0.00000 -0.01372 -0.01372 -0.01324 D75 1.91897 -0.00004 0.00000 -0.01140 -0.01139 1.90758 D76 -1.77276 -0.00001 0.00000 -0.00412 -0.00410 -1.77686 D77 -1.91751 0.00002 0.00000 -0.01283 -0.01284 -1.93035 D78 0.00098 -0.00002 0.00000 -0.01052 -0.01051 -0.00953 D79 2.59244 0.00001 0.00000 -0.00323 -0.00322 2.58922 D80 1.77195 0.00001 0.00000 -0.00268 -0.00270 1.76924 D81 -2.59274 -0.00002 0.00000 -0.00036 -0.00037 -2.59311 D82 -0.00129 0.00001 0.00000 0.00692 0.00692 0.00563 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.059353 0.001800 NO RMS Displacement 0.012310 0.001200 NO Predicted change in Energy=-1.065740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777135 -0.704104 1.527740 2 6 0 -0.788258 0.707248 1.529139 3 6 0 -1.114804 1.367742 0.359321 4 6 0 -1.098534 -1.364852 0.355927 5 1 0 -0.304244 -1.241126 2.346088 6 1 0 -0.326222 1.249517 2.350304 7 1 0 -0.982874 2.447457 0.308314 8 1 0 -0.955801 -2.442991 0.301364 9 6 0 -2.119169 -0.781682 -0.599566 10 1 0 -1.967167 -1.184659 -1.609792 11 1 0 -3.112681 -1.135324 -0.291308 12 6 0 -2.112372 0.775816 -0.614393 13 1 0 -3.112332 1.143783 -0.346237 14 1 0 -1.924994 1.158780 -1.626731 15 6 0 2.576358 -0.008444 0.175783 16 1 0 3.472408 -0.003038 -0.469862 17 1 0 2.863636 -0.017683 1.230967 18 8 0 1.780467 -1.147992 -0.111933 19 8 0 1.782182 1.141036 -0.088230 20 6 0 0.712765 -0.685573 -0.878634 21 1 0 0.382388 -1.331489 -1.680664 22 6 0 0.719721 0.697749 -0.869377 23 1 0 0.392231 1.360036 -1.658886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411397 0.000000 3 C 2.402450 1.382518 0.000000 4 C 1.383124 2.401311 2.732644 0.000000 5 H 1.087065 2.167450 3.377934 2.146380 0.000000 6 H 2.167157 1.087126 2.144726 3.377710 2.490743 7 H 3.385508 2.134623 1.088941 3.814360 4.268337 8 H 2.135333 3.385190 3.814489 1.088915 2.459654 9 C 2.516447 2.918839 2.558953 1.514843 3.490260 10 H 3.389870 3.849939 3.334468 2.156628 4.291560 11 H 2.991599 3.480236 3.268053 2.128000 3.854137 12 C 2.926048 2.520458 1.514476 2.559657 4.012708 13 H 3.518468 3.018098 2.130279 3.292668 4.563086 14 H 3.839090 3.384607 2.155105 3.314013 4.916266 15 C 3.682071 3.696542 3.943634 3.921367 3.811509 16 H 4.747686 4.759599 4.858919 4.840452 4.870887 17 H 3.716781 3.735071 4.301994 4.275435 3.574321 18 O 3.070324 3.568386 3.864400 2.924819 3.224370 19 O 3.544856 3.067770 2.940106 3.843862 3.994218 20 C 2.830332 3.160757 3.014737 2.294855 3.426627 21 H 3.468712 3.978655 3.699861 2.518321 4.085873 22 C 3.154670 2.833191 2.307395 3.010272 3.891909 23 H 3.972742 3.461674 2.518804 3.702278 4.826068 6 7 8 9 10 6 H 0.000000 7 H 2.456822 0.000000 8 H 4.269559 4.890528 0.000000 9 C 4.005267 3.541575 2.219245 0.000000 10 H 4.929531 4.223770 2.501756 1.098204 0.000000 11 H 4.519949 4.210932 2.591021 1.098704 1.747294 12 C 3.493444 2.218455 3.540761 1.557583 2.203489 13 H 3.878778 2.581200 4.234969 2.181275 2.886107 14 H 4.287320 2.508522 4.198767 2.204125 2.343879 15 C 3.838747 4.326331 4.291729 4.821518 5.021491 16 H 4.894059 5.143930 5.114411 5.647021 5.681958 17 H 3.610250 4.660884 4.618915 5.363105 5.724369 18 O 4.030979 4.554109 3.055323 3.947040 4.036048 19 O 3.225458 3.083750 4.526984 4.379367 4.667079 20 C 3.905138 3.754985 2.695371 2.847273 2.822360 21 H 4.838638 4.483347 2.637162 2.780081 2.355205 22 C 3.429984 2.710584 3.747300 3.212602 3.363189 23 H 4.074554 2.635009 4.485843 3.466446 3.470539 11 12 13 14 15 11 H 0.000000 12 C 2.181159 0.000000 13 H 2.279768 1.098738 0.000000 14 H 2.908069 1.098454 1.746328 0.000000 15 C 5.818350 4.819090 5.827634 4.987348 0.000000 16 H 6.684112 5.640681 6.685004 5.640933 1.104442 17 H 6.267600 5.366158 6.288780 5.699253 1.093631 18 O 4.896451 4.371235 5.408013 4.620200 1.419434 19 O 5.402106 3.946871 4.901310 4.013784 1.421873 20 C 3.896314 3.191689 4.273330 3.304400 2.245724 21 H 3.766205 3.435330 4.485613 3.395344 3.163913 22 C 4.287380 2.844620 3.893231 2.789382 2.244586 23 H 4.514588 2.775845 3.748569 2.326171 3.163725 16 17 18 19 20 16 H 0.000000 17 H 1.806554 0.000000 18 O 2.074054 2.062579 0.000000 19 O 2.076394 2.062147 2.289151 0.000000 20 C 2.872034 3.085893 1.393430 2.259401 0.000000 21 H 3.574780 4.044783 2.109315 3.257092 1.081484 22 C 2.868449 3.085394 2.259571 1.391229 1.383370 23 H 3.572008 4.044404 3.257371 2.108764 2.212703 21 22 23 21 H 0.000000 22 C 2.211286 0.000000 23 H 2.691631 1.081295 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805143 0.693112 1.472288 2 6 0 0.819520 -0.718170 1.461380 3 6 0 1.113542 -1.367961 0.277032 4 6 0 1.090949 1.364514 0.297313 5 1 0 0.354938 1.222027 2.308514 6 1 0 0.382707 -1.268499 2.290943 7 1 0 0.982651 -2.447538 0.220700 8 1 0 0.944237 2.442711 0.256062 9 6 0 2.084800 0.791991 -0.692246 10 1 0 1.902674 1.203075 -1.694190 11 1 0 3.086017 1.145532 -0.409891 12 6 0 2.081128 -0.765339 -0.720094 13 1 0 3.089273 -1.133025 -0.484136 14 1 0 1.865372 -1.140236 -1.729799 15 6 0 -2.584516 0.000396 0.212130 16 1 0 -3.498882 -0.001835 -0.407324 17 1 0 -2.841123 0.000023 1.275229 18 8 0 -1.799896 1.144333 -0.088822 19 8 0 -1.795704 -1.144811 -0.084516 20 6 0 -0.753804 0.691084 -0.890012 21 1 0 -0.448276 1.344564 -1.695758 22 6 0 -0.757335 -0.692279 -0.892304 23 1 0 -0.451347 -1.347066 -1.696559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526877 0.9993571 0.9277824 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 649.1659355512 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003859 0.000189 -0.001194 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577352 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037460 -0.000031932 -0.000113383 2 6 0.000015496 -0.000018734 0.000139979 3 6 0.000042764 0.000061306 -0.000118056 4 6 -0.000024994 0.000032074 0.000069124 5 1 0.000008871 -0.000002502 -0.000005398 6 1 -0.000006782 0.000003660 -0.000007980 7 1 -0.000011259 0.000006606 0.000002402 8 1 0.000012194 0.000006478 0.000010297 9 6 0.000074591 -0.000018357 -0.000006775 10 1 0.000036568 0.000024729 0.000002768 11 1 -0.000016877 -0.000021737 -0.000029665 12 6 -0.000060820 0.000000557 -0.000000195 13 1 0.000010083 -0.000014136 0.000031082 14 1 -0.000026738 0.000013752 -0.000002719 15 6 0.000177723 0.000636115 0.000205006 16 1 -0.000043906 0.000118539 -0.000052345 17 1 0.000073588 -0.000092025 0.000023081 18 8 -0.000395239 -0.000312998 0.000091670 19 8 0.000586006 -0.000448867 0.000088832 20 6 0.000199765 0.000015739 -0.000117148 21 1 -0.000003897 0.000006099 0.000005218 22 6 -0.000579716 0.000028020 -0.000210887 23 1 -0.000029963 0.000007615 -0.000004908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636115 RMS 0.000163324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451666 RMS 0.000069339 Search for a saddle point. Step number 13 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 5 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00031 0.00109 0.00289 0.00526 Eigenvalues --- 0.01345 0.01455 0.01498 0.01612 0.02305 Eigenvalues --- 0.02406 0.02529 0.02838 0.03201 0.03543 Eigenvalues --- 0.03616 0.04080 0.04361 0.04644 0.05176 Eigenvalues --- 0.05190 0.05474 0.07013 0.07201 0.07489 Eigenvalues --- 0.07504 0.07949 0.08524 0.09137 0.09508 Eigenvalues --- 0.09582 0.10172 0.10656 0.10971 0.11804 Eigenvalues --- 0.11868 0.12641 0.14566 0.18601 0.18976 Eigenvalues --- 0.23149 0.25486 0.25830 0.25890 0.28648 Eigenvalues --- 0.29211 0.29885 0.30411 0.31511 0.31912 Eigenvalues --- 0.31924 0.32770 0.33990 0.35270 0.35271 Eigenvalues --- 0.35973 0.36065 0.37659 0.38792 0.39172 Eigenvalues --- 0.41535 0.41585 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D81 D79 D69 1 0.56501 0.55995 -0.17491 0.17403 0.15477 D73 R24 D6 D12 D80 1 -0.15278 -0.12290 0.11765 -0.11659 -0.11313 RFO step: Lambda0=8.488901602D-09 Lambda=-1.81098636D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01188571 RMS(Int)= 0.00008393 Iteration 2 RMS(Cart)= 0.00010677 RMS(Int)= 0.00002345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66715 0.00001 0.00000 0.00008 0.00010 2.66725 R2 2.61373 -0.00009 0.00000 -0.00069 -0.00068 2.61305 R3 2.05426 0.00000 0.00000 0.00003 0.00003 2.05429 R4 2.61258 0.00009 0.00000 0.00050 0.00051 2.61309 R5 2.05437 -0.00001 0.00000 -0.00009 -0.00009 2.05429 R6 2.05780 0.00001 0.00000 -0.00003 -0.00003 2.05777 R7 2.86195 0.00002 0.00000 0.00030 0.00030 2.86224 R8 4.36035 0.00000 0.00000 -0.01243 -0.01243 4.34791 R9 2.05775 -0.00001 0.00000 0.00002 0.00002 2.05777 R10 2.86264 -0.00002 0.00000 -0.00041 -0.00041 2.86223 R11 4.33665 -0.00002 0.00000 0.01275 0.01275 4.34939 R12 2.07530 -0.00001 0.00000 0.00023 0.00023 2.07553 R13 2.07625 0.00001 0.00000 0.00004 0.00004 2.07629 R14 2.94341 0.00002 0.00000 0.00015 0.00014 2.94355 R15 2.07631 -0.00001 0.00000 -0.00003 -0.00003 2.07629 R16 2.07578 0.00000 0.00000 -0.00026 -0.00026 2.07552 R17 2.08709 0.00000 0.00000 0.00010 0.00010 2.08719 R18 2.06666 0.00004 0.00000 -0.00007 -0.00007 2.06659 R19 2.68234 0.00045 0.00000 0.00201 0.00202 2.68436 R20 2.68695 -0.00035 0.00000 -0.00240 -0.00238 2.68457 R21 2.63320 0.00006 0.00000 -0.00117 -0.00118 2.63202 R22 2.62904 0.00041 0.00000 0.00302 0.00302 2.63207 R23 2.04371 -0.00001 0.00000 -0.00018 -0.00018 2.04352 R24 2.61419 -0.00003 0.00000 0.00005 0.00003 2.61422 R25 2.04335 0.00002 0.00000 0.00020 0.00020 2.04355 A1 2.06771 0.00004 0.00000 0.00128 0.00126 2.06896 A2 2.09056 -0.00001 0.00000 -0.00033 -0.00031 2.09025 A3 2.09772 -0.00002 0.00000 -0.00107 -0.00106 2.09666 A4 2.07003 -0.00003 0.00000 -0.00111 -0.00114 2.06889 A5 2.09000 0.00002 0.00000 0.00023 0.00024 2.09024 A6 2.09581 0.00001 0.00000 0.00089 0.00091 2.09671 A7 2.07684 -0.00001 0.00000 0.00013 0.00014 2.07697 A8 2.10933 -0.00001 0.00000 -0.00338 -0.00344 2.10589 A9 1.69518 0.00000 0.00000 0.00370 0.00371 1.69889 A10 2.02330 0.00001 0.00000 0.00037 0.00039 2.02369 A11 1.73822 0.00003 0.00000 -0.00215 -0.00214 1.73607 A12 1.63869 -0.00002 0.00000 0.00539 0.00538 1.64407 A13 2.07714 -0.00001 0.00000 -0.00012 -0.00012 2.07703 A14 2.10255 0.00001 0.00000 0.00365 0.00359 2.10614 A15 1.70214 0.00002 0.00000 -0.00364 -0.00363 1.69851 A16 2.02403 0.00001 0.00000 -0.00037 -0.00035 2.02367 A17 1.73418 -0.00001 0.00000 0.00206 0.00207 1.73625 A18 1.64939 -0.00002 0.00000 -0.00578 -0.00579 1.64360 A19 1.92379 0.00000 0.00000 -0.00111 -0.00106 1.92273 A20 1.88428 -0.00001 0.00000 0.00169 0.00173 1.88601 A21 1.96927 0.00002 0.00000 0.00004 -0.00009 1.96918 A22 1.83914 0.00001 0.00000 -0.00091 -0.00093 1.83821 A23 1.93645 -0.00001 0.00000 0.00021 0.00025 1.93670 A24 1.90548 -0.00001 0.00000 0.00007 0.00011 1.90559 A25 1.96880 -0.00002 0.00000 0.00051 0.00038 1.96917 A26 1.88774 0.00001 0.00000 -0.00189 -0.00185 1.88589 A27 1.92187 0.00000 0.00000 0.00090 0.00094 1.92282 A28 1.90560 0.00001 0.00000 -0.00006 -0.00002 1.90559 A29 1.93707 0.00001 0.00000 -0.00043 -0.00040 1.93667 A30 1.83735 0.00000 0.00000 0.00095 0.00093 1.83828 A31 1.92939 0.00000 0.00000 0.00058 0.00058 1.92997 A32 1.91808 0.00008 0.00000 -0.00023 -0.00023 1.91785 A33 1.91841 -0.00010 0.00000 -0.00049 -0.00049 1.91792 A34 1.91355 0.00001 0.00000 -0.00129 -0.00129 1.91226 A35 1.90996 0.00014 0.00000 0.00218 0.00219 1.91215 A36 1.87361 -0.00014 0.00000 -0.00078 -0.00080 1.87281 A37 1.84912 0.00004 0.00000 -0.00148 -0.00152 1.84760 A38 1.84753 0.00021 0.00000 0.00002 0.00000 1.84753 A39 1.78293 -0.00002 0.00000 0.00249 0.00252 1.78546 A40 1.55185 -0.00001 0.00000 -0.00629 -0.00627 1.54558 A41 1.87167 -0.00001 0.00000 -0.00342 -0.00346 1.86821 A42 2.03077 0.00000 0.00000 0.00169 0.00169 2.03245 A43 1.90108 0.00003 0.00000 0.00058 0.00057 1.90164 A44 2.21896 -0.00001 0.00000 0.00210 0.00207 2.22103 A45 1.78817 0.00009 0.00000 -0.00305 -0.00301 1.78516 A46 1.86494 0.00003 0.00000 0.00362 0.00357 1.86852 A47 1.54095 -0.00003 0.00000 0.00514 0.00516 1.54611 A48 1.90309 -0.00014 0.00000 -0.00141 -0.00142 1.90168 A49 2.03320 0.00006 0.00000 -0.00082 -0.00082 2.03238 A50 2.22190 0.00004 0.00000 -0.00114 -0.00116 2.22074 D1 -0.00403 0.00000 0.00000 0.00402 0.00403 0.00000 D2 -2.89683 0.00001 0.00000 0.00387 0.00387 -2.89296 D3 2.88972 -0.00001 0.00000 0.00336 0.00336 2.89309 D4 -0.00308 0.00000 0.00000 0.00320 0.00320 0.00012 D5 2.99015 -0.00001 0.00000 -0.00312 -0.00311 2.98704 D6 -0.58579 0.00000 0.00000 0.00494 0.00497 -0.58082 D7 1.15542 0.00000 0.00000 -0.00330 -0.00331 1.15211 D8 0.09745 0.00000 0.00000 -0.00256 -0.00256 0.09489 D9 2.80470 0.00001 0.00000 0.00550 0.00552 2.81022 D10 -1.73728 0.00000 0.00000 -0.00274 -0.00276 -1.74003 D11 -2.98429 0.00000 0.00000 -0.00298 -0.00298 -2.98727 D12 0.57662 0.00000 0.00000 0.00472 0.00470 0.58132 D13 -1.14913 0.00003 0.00000 -0.00323 -0.00321 -1.15235 D14 -0.09233 -0.00001 0.00000 -0.00292 -0.00292 -0.09526 D15 -2.81461 0.00000 0.00000 0.00478 0.00476 -2.80985 D16 1.74282 0.00003 0.00000 -0.00317 -0.00315 1.73967 D17 -0.52817 -0.00001 0.00000 -0.02318 -0.02318 -0.55135 D18 1.58135 -0.00001 0.00000 -0.02423 -0.02423 1.55711 D19 -2.70271 -0.00001 0.00000 -0.02367 -0.02366 -2.72636 D20 3.02054 -0.00001 0.00000 -0.01569 -0.01570 3.00484 D21 -1.15313 0.00000 0.00000 -0.01674 -0.01675 -1.16988 D22 0.84600 0.00000 0.00000 -0.01618 -0.01617 0.82983 D23 1.22919 -0.00003 0.00000 -0.01610 -0.01612 1.21307 D24 -2.94448 -0.00002 0.00000 -0.01715 -0.01717 -2.96165 D25 -0.94535 -0.00002 0.00000 -0.01659 -0.01659 -0.96194 D26 -0.99201 0.00006 0.00000 -0.01018 -0.01017 -1.00219 D27 1.00780 -0.00004 0.00000 -0.01169 -0.01170 0.99610 D28 -3.03009 0.00000 0.00000 -0.01029 -0.01029 -3.04038 D29 1.12160 0.00006 0.00000 -0.00957 -0.00956 1.11205 D30 3.12142 -0.00004 0.00000 -0.01108 -0.01108 3.11033 D31 -0.91648 0.00000 0.00000 -0.00968 -0.00967 -0.92615 D32 -3.11736 0.00008 0.00000 -0.00833 -0.00830 -3.12567 D33 -1.11755 -0.00003 0.00000 -0.00984 -0.00983 -1.12738 D34 1.12774 0.00001 0.00000 -0.00844 -0.00842 1.11933 D35 2.74884 -0.00001 0.00000 -0.02402 -0.02404 2.72480 D36 -1.53399 -0.00001 0.00000 -0.02475 -0.02475 -1.55874 D37 0.57330 -0.00001 0.00000 -0.02349 -0.02349 0.54981 D38 -0.81448 0.00000 0.00000 -0.01617 -0.01618 -0.83066 D39 1.18587 0.00000 0.00000 -0.01690 -0.01689 1.16899 D40 -2.99002 -0.00001 0.00000 -0.01563 -0.01562 -3.00565 D41 0.97797 -0.00003 0.00000 -0.01690 -0.01690 0.96107 D42 2.97832 -0.00003 0.00000 -0.01763 -0.01760 2.96072 D43 -1.19758 -0.00003 0.00000 -0.01636 -0.01634 -1.21391 D44 1.01268 0.00000 0.00000 -0.01117 -0.01117 1.00151 D45 3.05036 0.00000 0.00000 -0.01068 -0.01068 3.03968 D46 -0.98516 -0.00002 0.00000 -0.01161 -0.01160 -0.99675 D47 -1.10213 0.00001 0.00000 -0.01058 -0.01059 -1.11272 D48 0.93554 0.00001 0.00000 -0.01008 -0.01009 0.92545 D49 -3.09997 -0.00001 0.00000 -0.01102 -0.01101 -3.11098 D50 3.13436 0.00001 0.00000 -0.00924 -0.00927 3.12508 D51 -1.11115 0.00000 0.00000 -0.00875 -0.00878 -1.11993 D52 1.13652 -0.00001 0.00000 -0.00969 -0.00969 1.12682 D53 -0.02918 0.00003 0.00000 0.03014 0.03014 0.00096 D54 -2.12848 0.00002 0.00000 0.03224 0.03224 -2.09623 D55 2.13702 0.00002 0.00000 0.03137 0.03135 2.16838 D56 -2.19779 0.00002 0.00000 0.03140 0.03142 -2.16637 D57 1.98610 0.00001 0.00000 0.03350 0.03352 2.01962 D58 -0.03159 0.00001 0.00000 0.03263 0.03263 0.00105 D59 2.06596 0.00002 0.00000 0.03234 0.03234 2.09830 D60 -0.03333 0.00002 0.00000 0.03444 0.03444 0.00111 D61 -2.05102 0.00001 0.00000 0.03358 0.03356 -2.01746 D62 -1.79938 0.00016 0.00000 0.01309 0.01309 -1.78629 D63 2.35976 0.00010 0.00000 0.01335 0.01334 2.37310 D64 0.28652 0.00000 0.00000 0.01190 0.01190 0.29842 D65 1.79360 0.00000 0.00000 -0.00721 -0.00721 1.78639 D66 -2.36765 0.00003 0.00000 -0.00540 -0.00540 -2.37304 D67 -0.29210 0.00004 0.00000 -0.00619 -0.00619 -0.29829 D68 -2.14848 -0.00002 0.00000 -0.01061 -0.01057 -2.15906 D69 2.47873 0.00000 0.00000 -0.00512 -0.00512 2.47360 D70 -0.17236 -0.00004 0.00000 -0.01307 -0.01308 -0.18544 D71 2.15877 -0.00001 0.00000 0.00019 0.00016 2.15893 D72 0.18701 -0.00004 0.00000 -0.00192 -0.00191 0.18510 D73 -2.47760 0.00002 0.00000 0.00430 0.00431 -2.47329 D74 -0.01324 0.00002 0.00000 0.01363 0.01363 0.00038 D75 1.90758 0.00007 0.00000 0.01123 0.01124 1.91882 D76 -1.77686 0.00001 0.00000 0.00424 0.00426 -1.77259 D77 -1.93035 0.00003 0.00000 0.01213 0.01212 -1.91823 D78 -0.00953 0.00009 0.00000 0.00973 0.00973 0.00020 D79 2.58922 0.00003 0.00000 0.00275 0.00276 2.59198 D80 1.76924 -0.00002 0.00000 0.00330 0.00328 1.77253 D81 -2.59311 0.00004 0.00000 0.00090 0.00089 -2.59222 D82 0.00563 -0.00002 0.00000 -0.00608 -0.00608 -0.00045 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.057630 0.001800 NO RMS Displacement 0.011884 0.001200 NO Predicted change in Energy=-9.239788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785197 -0.705944 1.529132 2 6 0 -0.784771 0.705505 1.529190 3 6 0 -1.107254 1.366281 0.358090 4 6 0 -1.108062 -1.366508 0.358042 5 1 0 -0.318619 -1.245754 2.349291 6 1 0 -0.317764 1.244959 2.349337 7 1 0 -0.969572 2.445189 0.305553 8 1 0 -0.970820 -2.445465 0.305361 9 6 0 -2.115550 -0.778631 -0.608115 10 1 0 -1.943987 -1.171224 -1.619429 11 1 0 -3.112938 -1.139794 -0.321805 12 6 0 -2.115620 0.779028 -0.607542 13 1 0 -3.112723 1.139886 -0.319858 14 1 0 -1.945150 1.172345 -1.618750 15 6 0 2.578581 0.000202 0.173987 16 1 0 3.468930 0.000139 -0.479610 17 1 0 2.874556 0.000428 1.226767 18 8 0 1.781156 -1.144008 -0.095699 19 8 0 1.780940 1.144320 -0.096013 20 6 0 0.716678 -0.691774 -0.871762 21 1 0 0.388240 -1.346508 -1.667279 22 6 0 0.716447 0.691610 -0.871822 23 1 0 0.388070 1.345923 -1.667732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411449 0.000000 3 C 2.401912 1.382786 0.000000 4 C 1.382765 2.401946 2.732790 0.000000 5 H 1.087083 2.167320 3.377804 2.145431 0.000000 6 H 2.167314 1.087081 2.145478 3.377808 2.490713 7 H 3.385377 2.134933 1.088925 3.814573 4.268918 8 H 2.134949 3.385408 3.814552 1.088926 2.458114 9 C 2.518521 2.922620 2.559465 1.514626 3.491907 10 H 3.387140 3.844437 3.324099 2.155759 4.289302 11 H 3.005424 3.500239 3.281073 2.129112 3.867067 12 C 2.922422 2.518371 1.514633 2.559463 4.008968 13 H 3.499033 3.004501 2.129031 3.280278 4.541217 14 H 3.844818 3.387321 2.155824 3.324786 4.923226 15 C 3.694598 3.694071 3.935155 3.936129 3.831203 16 H 4.757225 4.756762 4.848664 4.849561 4.888809 17 H 3.739542 3.738886 4.298252 4.299354 3.606854 18 O 3.068900 3.555974 3.853621 2.933083 3.224498 19 O 3.556632 3.068667 2.932089 3.854447 4.012495 20 C 2.831982 3.157738 3.012450 2.301600 3.428398 21 H 3.464726 3.975441 3.701061 2.518184 4.079539 22 C 3.157954 2.831732 2.300815 3.012848 3.898758 23 H 3.975759 3.464968 2.518008 3.701278 4.832461 6 7 8 9 10 6 H 0.000000 7 H 2.458141 0.000000 8 H 4.268905 4.890654 0.000000 9 C 4.009173 3.541337 2.218824 0.000000 10 H 4.922767 4.211114 2.505107 1.098326 0.000000 11 H 4.542581 4.223706 2.585882 1.098724 1.746787 12 C 3.491777 2.218842 3.541372 1.557660 2.203827 13 H 3.866191 2.586126 4.222960 2.181319 2.897595 14 H 4.289448 2.504960 4.211897 2.203799 2.343569 15 C 3.830193 4.310993 4.312400 4.822150 5.004218 16 H 4.887900 5.127870 5.129185 5.639983 5.654285 17 H 3.605542 4.647883 4.649548 5.373535 5.717687 18 O 4.011338 4.539807 3.070508 3.947201 4.024821 19 O 3.224038 3.069012 4.540908 4.375229 4.643018 20 C 3.898266 3.751006 2.703461 2.845799 2.804998 21 H 4.831910 4.484717 2.635538 2.777279 2.339293 22 C 3.428068 2.702575 3.751516 3.201774 3.332712 23 H 4.079858 2.635419 4.484897 3.450309 3.431741 11 12 13 14 15 11 H 0.000000 12 C 2.181322 0.000000 13 H 2.279681 1.098724 0.000000 14 H 2.896858 1.098317 1.746826 0.000000 15 C 5.825701 4.822124 5.825264 5.005194 0.000000 16 H 6.681716 5.640056 6.681519 5.655437 1.104496 17 H 6.288741 5.373338 6.287919 5.718384 1.093593 18 O 4.899317 4.375491 5.405226 4.644409 1.420504 19 O 5.405387 3.946933 4.898782 4.025328 1.420611 20 C 3.894757 3.202340 4.280641 3.334405 2.244795 21 H 3.756498 3.451125 4.500493 3.433902 3.162513 22 C 4.280275 2.845714 3.894632 2.805905 2.244840 23 H 4.499707 2.777379 3.756962 2.340180 3.162473 16 17 18 19 20 16 H 0.000000 17 H 1.806932 0.000000 18 O 2.074858 2.062564 0.000000 19 O 2.074995 2.062579 2.288328 0.000000 20 C 2.864859 3.088592 1.392804 2.259576 0.000000 21 H 3.565763 4.046172 2.109760 3.257717 1.081387 22 C 2.864982 3.088567 2.259528 1.392829 1.383384 23 H 3.565735 4.046121 3.257566 2.109748 2.212185 21 22 23 21 H 0.000000 22 C 2.212329 0.000000 23 H 2.692432 1.081402 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814229 0.706191 1.466674 2 6 0 0.813670 -0.705258 1.467042 3 6 0 1.102356 -1.366311 0.287311 4 6 0 1.103423 1.366478 0.286663 5 1 0 0.371427 1.246219 2.299768 6 1 0 0.370335 -1.244494 2.300364 7 1 0 0.963119 -2.445215 0.238974 8 1 0 0.964830 2.445438 0.237713 9 6 0 2.082719 0.778298 -0.707879 10 1 0 1.882247 1.170697 -1.713938 11 1 0 3.087946 1.139418 -0.450381 12 6 0 2.082656 -0.779362 -0.706980 13 1 0 3.087568 -1.140261 -0.447948 14 1 0 1.883205 -1.172872 -1.712797 15 6 0 -2.587113 0.000105 0.208750 16 1 0 -3.495849 0.000122 -0.419032 17 1 0 -2.852760 0.000129 1.269588 18 8 0 -1.797646 1.144177 -0.083947 19 8 0 -1.797658 -1.144150 -0.083783 20 6 0 -0.755916 0.691673 -0.890137 21 1 0 -0.450376 1.346209 -1.694889 22 6 0 -0.755819 -0.691711 -0.889912 23 1 0 -0.450476 -1.346223 -1.694778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531436 0.9989368 0.9273638 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 649.1217575593 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003712 -0.000117 0.001143 Ang= 0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586458 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000584 -0.000003300 -0.000009229 2 6 0.000010821 0.000000293 -0.000004689 3 6 -0.000007822 0.000003533 0.000009103 4 6 0.000005017 0.000003106 0.000004395 5 1 0.000001268 0.000000854 -0.000001148 6 1 0.000000488 -0.000000419 -0.000001044 7 1 -0.000001080 0.000000832 0.000002224 8 1 -0.000002327 -0.000000586 0.000005938 9 6 0.000001376 -0.000003426 -0.000001901 10 1 0.000000259 0.000000456 -0.000001476 11 1 0.000000818 -0.000001794 -0.000001456 12 6 -0.000000803 0.000000166 -0.000001567 13 1 0.000000615 0.000001845 -0.000004696 14 1 0.000003348 -0.000000176 -0.000001062 15 6 0.000009155 0.000042179 -0.000016265 16 1 0.000009664 0.000007511 0.000003219 17 1 0.000007036 -0.000005026 0.000001720 18 8 -0.000060887 -0.000016913 0.000022825 19 8 -0.000011182 -0.000037822 0.000023561 20 6 0.000026156 0.000014598 -0.000002667 21 1 0.000002555 0.000005169 -0.000004152 22 6 0.000010079 -0.000010566 -0.000022883 23 1 -0.000005140 -0.000000517 0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060887 RMS 0.000012784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029805 RMS 0.000005850 Search for a saddle point. Step number 14 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 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03856 0.00062 0.00189 0.00293 0.00539 Eigenvalues --- 0.01345 0.01451 0.01497 0.01612 0.02307 Eigenvalues --- 0.02415 0.02528 0.02773 0.03193 0.03551 Eigenvalues --- 0.03624 0.04080 0.04360 0.04643 0.05117 Eigenvalues --- 0.05190 0.05471 0.06390 0.07201 0.07454 Eigenvalues --- 0.07504 0.07951 0.08524 0.09074 0.09513 Eigenvalues --- 0.09569 0.10247 0.10656 0.10978 0.11805 Eigenvalues --- 0.11868 0.12643 0.14566 0.18602 0.18936 Eigenvalues --- 0.23135 0.25476 0.25807 0.25892 0.28647 Eigenvalues --- 0.29186 0.29884 0.30411 0.31511 0.31866 Eigenvalues --- 0.31914 0.32784 0.33998 0.35270 0.35271 Eigenvalues --- 0.35973 0.36065 0.37760 0.38792 0.39205 Eigenvalues --- 0.41535 0.41574 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D81 D79 D69 1 0.56470 0.56080 -0.17518 0.17382 0.15646 D73 R24 D6 D12 D80 1 -0.15492 -0.12228 0.11713 -0.11590 -0.11360 RFO step: Lambda0=1.237368683D-09 Lambda=-1.99347552D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078080 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66725 0.00000 0.00000 -0.00001 -0.00001 2.66724 R2 2.61305 -0.00001 0.00000 0.00000 0.00000 2.61305 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.61309 0.00000 0.00000 -0.00002 -0.00002 2.61306 R5 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34791 0.00000 0.00000 0.00023 0.00023 4.34814 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R11 4.34939 -0.00001 0.00000 -0.00067 -0.00067 4.34872 R12 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00001 0.00001 2.94356 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R17 2.08719 0.00001 0.00000 0.00006 0.00006 2.08726 R18 2.06659 0.00000 0.00000 -0.00005 -0.00005 2.06654 R19 2.68436 0.00003 0.00000 0.00003 0.00003 2.68439 R20 2.68457 -0.00002 0.00000 -0.00016 -0.00016 2.68440 R21 2.63202 -0.00002 0.00000 0.00008 0.00008 2.63210 R22 2.63207 -0.00001 0.00000 0.00006 0.00006 2.63213 R23 2.04352 0.00000 0.00000 0.00002 0.00002 2.04355 R24 2.61422 -0.00002 0.00000 0.00002 0.00002 2.61423 R25 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 A1 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06894 A2 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A3 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A4 2.06889 0.00000 0.00000 0.00003 0.00003 2.06892 A5 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09024 A6 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09669 A7 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07696 A8 2.10589 0.00000 0.00000 0.00014 0.00014 2.10604 A9 1.69889 -0.00001 0.00000 -0.00027 -0.00027 1.69863 A10 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A11 1.73607 0.00000 0.00000 0.00011 0.00011 1.73618 A12 1.64407 0.00000 0.00000 -0.00013 -0.00013 1.64394 A13 2.07703 0.00000 0.00000 -0.00004 -0.00004 2.07698 A14 2.10614 0.00000 0.00000 -0.00007 -0.00007 2.10607 A15 1.69851 -0.00001 0.00000 -0.00002 -0.00002 1.69849 A16 2.02367 0.00000 0.00000 0.00002 0.00002 2.02369 A17 1.73625 0.00000 0.00000 -0.00001 -0.00001 1.73624 A18 1.64360 0.00000 0.00000 0.00026 0.00026 1.64386 A19 1.92273 0.00000 0.00000 0.00002 0.00002 1.92275 A20 1.88601 0.00000 0.00000 -0.00004 -0.00004 1.88596 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A22 1.83821 0.00000 0.00000 0.00003 0.00003 1.83824 A23 1.93670 0.00000 0.00000 -0.00002 -0.00002 1.93668 A24 1.90559 0.00000 0.00000 0.00002 0.00002 1.90561 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88589 0.00000 0.00000 0.00007 0.00007 1.88596 A27 1.92282 0.00000 0.00000 -0.00006 -0.00006 1.92275 A28 1.90559 0.00000 0.00000 0.00003 0.00003 1.90561 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83828 0.00000 0.00000 -0.00003 -0.00003 1.83825 A31 1.92997 -0.00001 0.00000 0.00007 0.00007 1.93004 A32 1.91785 0.00002 0.00000 0.00009 0.00009 1.91795 A33 1.91792 0.00000 0.00000 0.00005 0.00005 1.91797 A34 1.91226 0.00000 0.00000 -0.00006 -0.00006 1.91220 A35 1.91215 0.00001 0.00000 0.00004 0.00004 1.91219 A36 1.87281 -0.00001 0.00000 -0.00020 -0.00020 1.87261 A37 1.84760 0.00000 0.00000 -0.00037 -0.00037 1.84723 A38 1.84753 0.00001 0.00000 -0.00030 -0.00030 1.84723 A39 1.78546 -0.00002 0.00000 -0.00049 -0.00049 1.78497 A40 1.54558 0.00001 0.00000 0.00029 0.00029 1.54587 A41 1.86821 0.00000 0.00000 0.00011 0.00011 1.86832 A42 2.03245 0.00000 0.00000 0.00018 0.00018 2.03263 A43 1.90164 0.00001 0.00000 -0.00008 -0.00008 1.90157 A44 2.22103 0.00000 0.00000 -0.00008 -0.00008 2.22096 A45 1.78516 -0.00001 0.00000 -0.00023 -0.00023 1.78493 A46 1.86852 0.00000 0.00000 -0.00008 -0.00008 1.86843 A47 1.54611 0.00000 0.00000 -0.00011 -0.00011 1.54601 A48 1.90168 0.00000 0.00000 -0.00012 -0.00012 1.90156 A49 2.03238 0.00001 0.00000 0.00022 0.00022 2.03260 A50 2.22074 0.00000 0.00000 0.00013 0.00013 2.22087 D1 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D2 -2.89296 0.00000 0.00000 -0.00004 -0.00004 -2.89300 D3 2.89309 0.00000 0.00000 -0.00013 -0.00013 2.89296 D4 0.00012 0.00000 0.00000 -0.00011 -0.00011 0.00001 D5 2.98704 0.00000 0.00000 0.00013 0.00013 2.98716 D6 -0.58082 0.00000 0.00000 -0.00011 -0.00011 -0.58093 D7 1.15211 0.00000 0.00000 0.00017 0.00017 1.15228 D8 0.09489 0.00000 0.00000 0.00021 0.00021 0.09509 D9 2.81022 0.00000 0.00000 -0.00003 -0.00003 2.81019 D10 -1.74003 0.00000 0.00000 0.00025 0.00025 -1.73978 D11 -2.98727 0.00000 0.00000 0.00005 0.00005 -2.98722 D12 0.58132 0.00000 0.00000 -0.00027 -0.00027 0.58106 D13 -1.15235 0.00000 0.00000 0.00002 0.00002 -1.15233 D14 -0.09526 0.00000 0.00000 0.00005 0.00005 -0.09521 D15 -2.80985 0.00000 0.00000 -0.00027 -0.00027 -2.81012 D16 1.73967 0.00000 0.00000 0.00001 0.00001 1.73967 D17 -0.55135 0.00000 0.00000 0.00075 0.00075 -0.55060 D18 1.55711 0.00001 0.00000 0.00083 0.00083 1.55794 D19 -2.72636 0.00000 0.00000 0.00080 0.00080 -2.72556 D20 3.00484 0.00000 0.00000 0.00044 0.00044 3.00529 D21 -1.16988 0.00000 0.00000 0.00052 0.00052 -1.16936 D22 0.82983 0.00000 0.00000 0.00049 0.00049 0.83032 D23 1.21307 0.00000 0.00000 0.00039 0.00039 1.21346 D24 -2.96165 0.00000 0.00000 0.00047 0.00047 -2.96119 D25 -0.96194 0.00000 0.00000 0.00044 0.00044 -0.96151 D26 -1.00219 0.00001 0.00000 0.00058 0.00058 -1.00160 D27 0.99610 0.00000 0.00000 0.00031 0.00031 0.99642 D28 -3.04038 0.00000 0.00000 0.00040 0.00040 -3.03998 D29 1.11205 0.00000 0.00000 0.00052 0.00053 1.11257 D30 3.11033 0.00000 0.00000 0.00026 0.00026 3.11059 D31 -0.92615 0.00000 0.00000 0.00034 0.00034 -0.92581 D32 -3.12567 0.00001 0.00000 0.00051 0.00051 -3.12516 D33 -1.12738 0.00000 0.00000 0.00024 0.00024 -1.12714 D34 1.11933 0.00000 0.00000 0.00032 0.00032 1.11965 D35 2.72480 0.00000 0.00000 0.00059 0.00059 2.72539 D36 -1.55874 0.00000 0.00000 0.00061 0.00061 -1.55813 D37 0.54981 0.00000 0.00000 0.00060 0.00060 0.55041 D38 -0.83066 0.00000 0.00000 0.00035 0.00035 -0.83031 D39 1.16899 0.00000 0.00000 0.00037 0.00037 1.16936 D40 -3.00565 0.00000 0.00000 0.00036 0.00036 -3.00529 D41 0.96107 0.00000 0.00000 0.00047 0.00047 0.96154 D42 2.96072 0.00000 0.00000 0.00049 0.00049 2.96121 D43 -1.21391 0.00000 0.00000 0.00048 0.00048 -1.21343 D44 1.00151 0.00000 0.00000 -0.00005 -0.00005 1.00146 D45 3.03968 0.00000 0.00000 0.00016 0.00016 3.03983 D46 -0.99675 0.00000 0.00000 0.00021 0.00021 -0.99655 D47 -1.11272 0.00000 0.00000 0.00000 0.00000 -1.11272 D48 0.92545 0.00000 0.00000 0.00021 0.00021 0.92566 D49 -3.11098 0.00000 0.00000 0.00026 0.00026 -3.11072 D50 3.12508 0.00000 0.00000 -0.00007 -0.00007 3.12501 D51 -1.11993 0.00000 0.00000 0.00014 0.00014 -1.11980 D52 1.12682 0.00000 0.00000 0.00019 0.00019 1.12701 D53 0.00096 0.00000 0.00000 -0.00086 -0.00086 0.00010 D54 -2.09623 0.00000 0.00000 -0.00096 -0.00096 -2.09720 D55 2.16838 0.00000 0.00000 -0.00094 -0.00094 2.16744 D56 -2.16637 0.00000 0.00000 -0.00087 -0.00087 -2.16724 D57 2.01962 0.00000 0.00000 -0.00097 -0.00097 2.01865 D58 0.00105 0.00000 0.00000 -0.00095 -0.00095 0.00009 D59 2.09830 0.00000 0.00000 -0.00090 -0.00090 2.09740 D60 0.00111 0.00000 0.00000 -0.00101 -0.00101 0.00011 D61 -2.01746 0.00000 0.00000 -0.00098 -0.00098 -2.01845 D62 -1.78629 0.00001 0.00000 0.00293 0.00293 -1.78336 D63 2.37310 0.00001 0.00000 0.00283 0.00283 2.37593 D64 0.29842 0.00001 0.00000 0.00293 0.00293 0.30135 D65 1.78639 0.00000 0.00000 -0.00299 -0.00299 1.78339 D66 -2.37304 0.00000 0.00000 -0.00285 -0.00285 -2.37589 D67 -0.29829 -0.00001 0.00000 -0.00301 -0.00301 -0.30130 D68 -2.15906 0.00000 0.00000 -0.00159 -0.00159 -2.16064 D69 2.47360 0.00000 0.00000 -0.00171 -0.00171 2.47189 D70 -0.18544 -0.00001 0.00000 -0.00172 -0.00172 -0.18716 D71 2.15893 0.00000 0.00000 0.00169 0.00169 2.16062 D72 0.18510 0.00001 0.00000 0.00194 0.00194 0.18704 D73 -2.47329 0.00000 0.00000 0.00150 0.00150 -2.47179 D74 0.00038 0.00000 0.00000 -0.00031 -0.00031 0.00008 D75 1.91882 -0.00001 0.00000 -0.00067 -0.00067 1.91815 D76 -1.77259 0.00000 0.00000 -0.00016 -0.00016 -1.77275 D77 -1.91823 0.00002 0.00000 0.00024 0.00024 -1.91799 D78 0.00020 0.00000 0.00000 -0.00013 -0.00013 0.00008 D79 2.59198 0.00001 0.00000 0.00039 0.00039 2.59237 D80 1.77253 0.00001 0.00000 0.00014 0.00014 1.77267 D81 -2.59222 -0.00001 0.00000 -0.00023 -0.00023 -2.59245 D82 -0.00045 0.00000 0.00000 0.00029 0.00029 -0.00016 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004852 0.001800 NO RMS Displacement 0.000781 0.001200 YES Predicted change in Energy=-9.905662D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785377 -0.705895 1.529136 2 6 0 -0.785258 0.705548 1.529257 3 6 0 -1.107701 1.366340 0.358170 4 6 0 -1.107988 -1.366449 0.357970 5 1 0 -0.318700 -1.245627 2.349284 6 1 0 -0.318480 1.245059 2.349492 7 1 0 -0.970183 2.445274 0.305732 8 1 0 -0.970610 -2.445390 0.305316 9 6 0 -2.115623 -0.778711 -0.608119 10 1 0 -1.944337 -1.171565 -1.619374 11 1 0 -3.112971 -1.139704 -0.321454 12 6 0 -2.115518 0.778954 -0.607951 13 1 0 -3.112784 1.140025 -0.321103 14 1 0 -1.944274 1.171992 -1.619141 15 6 0 2.578850 0.000010 0.173631 16 1 0 3.467749 0.000047 -0.481993 17 1 0 2.877124 -0.000052 1.225736 18 8 0 1.780618 -1.144025 -0.094483 19 8 0 1.780600 1.144074 -0.094334 20 6 0 0.716664 -0.691636 -0.871254 21 1 0 0.388585 -1.346158 -1.667111 22 6 0 0.716607 0.691757 -0.871120 23 1 0 0.388579 1.346339 -1.666955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411443 0.000000 3 C 2.401918 1.382773 0.000000 4 C 1.382764 2.401924 2.732788 0.000000 5 H 1.087079 2.167303 3.377784 2.145437 0.000000 6 H 2.167302 1.087078 2.145447 3.377788 2.490686 7 H 3.385371 2.134915 1.088927 3.814571 4.268874 8 H 2.134922 3.385380 3.814561 1.088926 2.458093 9 C 2.518475 2.922546 2.559466 1.514626 3.491872 10 H 3.387204 3.844593 3.324395 2.155772 4.289339 11 H 3.005090 3.499762 3.280739 2.129082 3.866783 12 C 2.922532 2.518460 1.514631 2.559468 4.009079 13 H 3.499661 3.004993 2.129081 3.280665 4.541938 14 H 3.844626 3.387226 2.155779 3.324459 4.922983 15 C 3.695094 3.694960 3.935934 3.936237 3.831563 16 H 4.757318 4.757197 4.848440 4.848733 4.889277 17 H 3.742215 3.742063 4.300992 4.301298 3.609308 18 O 3.067968 3.555442 3.853468 2.932273 3.223268 19 O 3.555598 3.067895 2.931970 3.853731 4.011109 20 C 2.831643 3.157585 3.012483 2.301243 3.427936 21 H 3.464695 3.975446 3.701118 2.518153 4.079434 22 C 3.157628 2.831536 2.300938 3.012643 3.898245 23 H 3.975529 3.464719 2.518013 3.701250 4.832050 6 7 8 9 10 6 H 0.000000 7 H 2.458087 0.000000 8 H 4.268881 4.890665 0.000000 9 C 4.009094 3.541361 2.218837 0.000000 10 H 4.922945 4.211477 2.505037 1.098322 0.000000 11 H 4.542051 4.223384 2.585995 1.098725 1.746802 12 C 3.491858 2.218836 3.541365 1.557665 2.203816 13 H 3.866684 2.585989 4.223330 2.181343 2.897279 14 H 4.289358 2.505042 4.211533 2.203808 2.343557 15 C 3.831324 4.311891 4.312307 4.822408 5.004666 16 H 4.889058 5.127853 5.128260 5.638831 5.653051 17 H 3.609019 4.650570 4.651011 5.375579 5.719578 18 O 4.010854 4.539840 3.069632 3.946893 4.025088 19 O 3.223138 3.069198 4.540168 4.375115 4.643607 20 C 3.898143 3.751127 2.703121 2.845817 2.805520 21 H 4.831919 4.484787 2.635562 2.777502 2.339933 22 C 3.427811 2.702788 3.751319 3.202026 3.333538 23 H 4.079466 2.635410 4.484914 3.450797 3.432870 11 12 13 14 15 11 H 0.000000 12 C 2.181339 0.000000 13 H 2.279729 1.098723 0.000000 14 H 2.897203 1.098321 1.746808 0.000000 15 C 5.825881 4.822315 5.825727 5.004621 0.000000 16 H 6.680620 5.638744 6.680482 5.653013 1.104529 17 H 6.290774 5.375475 6.290587 5.719518 1.093568 18 O 4.898851 4.375085 5.404963 4.643634 1.420521 19 O 5.405022 3.946752 4.898637 4.024985 1.420525 20 C 3.894759 3.202065 4.280458 3.333622 2.244526 21 H 3.756901 3.450862 4.500269 3.433018 3.161924 22 C 4.280426 2.845662 3.894573 2.805432 2.244542 23 H 4.500182 2.777394 3.756784 2.339848 3.161906 16 17 18 19 20 16 H 0.000000 17 H 1.806979 0.000000 18 O 2.074965 2.062517 0.000000 19 O 2.074982 2.062517 2.288100 0.000000 20 C 2.863288 3.089213 1.392848 2.259512 0.000000 21 H 3.563429 4.046404 2.109922 3.257697 1.081399 22 C 2.863331 3.089213 2.259509 1.392863 1.383393 23 H 3.563414 4.046392 3.257660 2.109922 2.212266 21 22 23 21 H 0.000000 22 C 2.212306 0.000000 23 H 2.692496 1.081403 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813939 0.705904 1.466699 2 6 0 0.813785 -0.705538 1.466853 3 6 0 1.102719 -1.366363 0.287069 4 6 0 1.103075 1.366426 0.286805 5 1 0 0.370830 1.245666 2.299797 6 1 0 0.370547 -1.245020 2.300063 7 1 0 0.963733 -2.445294 0.238592 8 1 0 0.964283 2.445370 0.238063 9 6 0 2.082765 0.778641 -0.707584 10 1 0 1.882753 1.171479 -1.713558 11 1 0 3.087884 1.139611 -0.449453 12 6 0 2.082622 -0.779024 -0.707381 13 1 0 3.087644 -1.140118 -0.449051 14 1 0 1.882632 -1.172078 -1.713274 15 6 0 -2.587555 0.000067 0.207594 16 1 0 -3.494769 0.000042 -0.422443 17 1 0 -2.855737 0.000159 1.267768 18 8 0 -1.797253 1.144075 -0.083174 19 8 0 -1.797294 -1.144025 -0.082979 20 6 0 -0.755871 0.691640 -0.889929 21 1 0 -0.450577 1.346137 -1.694822 22 6 0 -0.755848 -0.691753 -0.889768 23 1 0 -0.450642 -1.346359 -1.694611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533930 0.9990055 0.9273940 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 649.1392514496 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000082 0.000024 -0.000030 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586542 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001345 -0.000000831 -0.000003848 2 6 0.000003842 0.000000049 -0.000001677 3 6 -0.000004681 0.000002397 0.000003286 4 6 -0.000000178 -0.000000041 0.000003271 5 1 -0.000000325 0.000000306 -0.000000533 6 1 -0.000000628 -0.000000355 -0.000000571 7 1 -0.000001392 0.000000338 0.000001167 8 1 -0.000001589 -0.000000294 0.000002160 9 6 0.000000843 0.000000747 -0.000001644 10 1 0.000001479 0.000000784 -0.000001044 11 1 0.000000574 -0.000000883 -0.000002106 12 6 -0.000000251 -0.000001399 -0.000001507 13 1 0.000000628 0.000000507 -0.000002048 14 1 0.000001252 -0.000000312 -0.000001040 15 6 -0.000002098 0.000003757 0.000003968 16 1 -0.000001412 0.000001108 0.000001763 17 1 0.000001012 -0.000000764 0.000003540 18 8 -0.000006407 -0.000004202 0.000003896 19 8 -0.000000893 -0.000001196 0.000004178 20 6 0.000002443 0.000002826 -0.000003013 21 1 0.000001280 0.000001573 -0.000001211 22 6 0.000004861 -0.000003245 -0.000006591 23 1 0.000000296 -0.000000870 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006591 RMS 0.000002337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006285 RMS 0.000001548 Search for a saddle point. Step number 15 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 5 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03836 0.00061 0.00192 0.00279 0.00518 Eigenvalues --- 0.01345 0.01443 0.01497 0.01612 0.02306 Eigenvalues --- 0.02422 0.02528 0.02717 0.03191 0.03558 Eigenvalues --- 0.03632 0.04080 0.04358 0.04642 0.05050 Eigenvalues --- 0.05190 0.05466 0.06072 0.07202 0.07449 Eigenvalues --- 0.07504 0.07952 0.08524 0.09052 0.09516 Eigenvalues --- 0.09573 0.10291 0.10656 0.10981 0.11806 Eigenvalues --- 0.11868 0.12646 0.14567 0.18601 0.18906 Eigenvalues --- 0.23120 0.25467 0.25800 0.25892 0.28645 Eigenvalues --- 0.29180 0.29884 0.30410 0.31511 0.31833 Eigenvalues --- 0.31914 0.32794 0.34001 0.35270 0.35271 Eigenvalues --- 0.35973 0.36064 0.37795 0.38792 0.39219 Eigenvalues --- 0.41535 0.41565 0.43839 Eigenvectors required to have negative eigenvalues: R11 R8 D81 D79 D69 1 0.56438 0.56001 -0.17624 0.17497 0.15521 D73 R24 D6 D12 D80 1 -0.15376 -0.12201 0.11692 -0.11600 -0.11288 RFO step: Lambda0=3.472289505D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010590 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34814 0.00000 0.00000 0.00018 0.00018 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34872 0.00000 0.00000 -0.00033 -0.00033 4.34839 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R18 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R19 2.68439 0.00000 0.00000 0.00002 0.00002 2.68441 R20 2.68440 0.00000 0.00000 -0.00002 -0.00002 2.68438 R21 2.63210 0.00000 0.00000 0.00002 0.00002 2.63212 R22 2.63213 0.00000 0.00000 0.00000 0.00000 2.63213 R23 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R24 2.61423 0.00000 0.00000 0.00001 0.00001 2.61424 R25 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A4 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A7 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A8 2.10604 0.00000 0.00000 0.00004 0.00004 2.10608 A9 1.69863 0.00000 0.00000 -0.00012 -0.00012 1.69851 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.73618 0.00000 0.00000 0.00006 0.00006 1.73624 A12 1.64394 0.00000 0.00000 -0.00003 -0.00003 1.64391 A13 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A14 2.10607 0.00000 0.00000 -0.00001 -0.00001 2.10606 A15 1.69849 0.00000 0.00000 0.00001 0.00001 1.69850 A16 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A17 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A18 1.64386 0.00000 0.00000 0.00008 0.00008 1.64394 A19 1.92275 0.00000 0.00000 0.00000 0.00000 1.92275 A20 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A22 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A23 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A24 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88596 0.00000 0.00000 0.00002 0.00002 1.88598 A27 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92274 A28 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A31 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A32 1.91795 0.00000 0.00000 0.00001 0.00001 1.91795 A33 1.91797 0.00000 0.00000 -0.00001 -0.00001 1.91795 A34 1.91220 0.00000 0.00000 -0.00001 -0.00001 1.91219 A35 1.91219 0.00000 0.00000 0.00001 0.00001 1.91221 A36 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A37 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A38 1.84723 0.00000 0.00000 -0.00001 -0.00001 1.84722 A39 1.78497 -0.00001 0.00000 -0.00012 -0.00012 1.78485 A40 1.54587 0.00000 0.00000 0.00016 0.00016 1.54603 A41 1.86832 0.00000 0.00000 0.00005 0.00005 1.86837 A42 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A43 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A44 2.22096 0.00000 0.00000 -0.00006 -0.00006 2.22089 A45 1.78493 -0.00001 0.00000 -0.00006 -0.00006 1.78486 A46 1.86843 0.00000 0.00000 -0.00005 -0.00005 1.86839 A47 1.54601 0.00000 0.00000 0.00000 0.00000 1.54601 A48 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90155 A49 2.03260 0.00000 0.00000 0.00003 0.00003 2.03264 A50 2.22087 0.00000 0.00000 0.00003 0.00003 2.22090 D1 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D2 -2.89300 0.00000 0.00000 0.00000 0.00000 -2.89300 D3 2.89296 0.00000 0.00000 0.00001 0.00001 2.89297 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 2.98716 0.00000 0.00000 0.00008 0.00008 2.98724 D6 -0.58093 0.00000 0.00000 -0.00005 -0.00005 -0.58097 D7 1.15228 0.00000 0.00000 0.00005 0.00005 1.15234 D8 0.09509 0.00000 0.00000 0.00010 0.00010 0.09519 D9 2.81019 0.00000 0.00000 -0.00002 -0.00002 2.81017 D10 -1.73978 0.00000 0.00000 0.00008 0.00008 -1.73971 D11 -2.98722 0.00000 0.00000 0.00000 0.00000 -2.98722 D12 0.58106 0.00000 0.00000 -0.00010 -0.00010 0.58096 D13 -1.15233 0.00000 0.00000 0.00000 0.00000 -1.15234 D14 -0.09521 0.00000 0.00000 0.00003 0.00003 -0.09518 D15 -2.81012 0.00000 0.00000 -0.00007 -0.00007 -2.81019 D16 1.73967 0.00000 0.00000 0.00003 0.00003 1.73970 D17 -0.55060 0.00000 0.00000 0.00018 0.00018 -0.55042 D18 1.55794 0.00000 0.00000 0.00021 0.00021 1.55815 D19 -2.72556 0.00000 0.00000 0.00020 0.00020 -2.72536 D20 3.00529 0.00000 0.00000 0.00009 0.00009 3.00538 D21 -1.16936 0.00000 0.00000 0.00011 0.00011 -1.16924 D22 0.83032 0.00000 0.00000 0.00010 0.00010 0.83043 D23 1.21346 0.00000 0.00000 0.00004 0.00004 1.21349 D24 -2.96119 0.00000 0.00000 0.00006 0.00006 -2.96113 D25 -0.96151 0.00000 0.00000 0.00005 0.00005 -0.96146 D26 -1.00160 0.00000 0.00000 0.00016 0.00016 -1.00144 D27 0.99642 0.00000 0.00000 0.00011 0.00011 0.99652 D28 -3.03998 0.00000 0.00000 0.00013 0.00013 -3.03985 D29 1.11257 0.00000 0.00000 0.00014 0.00014 1.11271 D30 3.11059 0.00000 0.00000 0.00009 0.00009 3.11067 D31 -0.92581 0.00000 0.00000 0.00011 0.00011 -0.92570 D32 -3.12516 0.00000 0.00000 0.00014 0.00014 -3.12502 D33 -1.12714 0.00000 0.00000 0.00009 0.00009 -1.12705 D34 1.11965 0.00000 0.00000 0.00011 0.00011 1.11976 D35 2.72539 0.00000 0.00000 0.00012 0.00012 2.72551 D36 -1.55813 0.00000 0.00000 0.00012 0.00012 -1.55801 D37 0.55041 0.00000 0.00000 0.00013 0.00013 0.55055 D38 -0.83031 0.00000 0.00000 -0.00001 -0.00001 -0.83032 D39 1.16936 0.00000 0.00000 0.00000 0.00000 1.16935 D40 -3.00529 0.00000 0.00000 0.00001 0.00001 -3.00528 D41 0.96154 0.00000 0.00000 0.00005 0.00005 0.96159 D42 2.96121 0.00000 0.00000 0.00006 0.00006 2.96127 D43 -1.21343 0.00000 0.00000 0.00007 0.00007 -1.21336 D44 1.00146 0.00000 0.00000 0.00003 0.00003 1.00148 D45 3.03983 0.00000 0.00000 0.00006 0.00006 3.03990 D46 -0.99655 0.00000 0.00000 0.00007 0.00007 -0.99648 D47 -1.11272 0.00000 0.00000 0.00005 0.00005 -1.11267 D48 0.92566 0.00000 0.00000 0.00008 0.00008 0.92574 D49 -3.11072 0.00000 0.00000 0.00009 0.00009 -3.11064 D50 3.12501 0.00000 0.00000 0.00003 0.00003 3.12504 D51 -1.11980 0.00000 0.00000 0.00007 0.00007 -1.11973 D52 1.12701 0.00000 0.00000 0.00007 0.00007 1.12708 D53 0.00010 0.00000 0.00000 -0.00019 -0.00019 -0.00009 D54 -2.09720 0.00000 0.00000 -0.00022 -0.00022 -2.09741 D55 2.16744 0.00000 0.00000 -0.00021 -0.00021 2.16723 D56 -2.16724 0.00000 0.00000 -0.00018 -0.00018 -2.16742 D57 2.01865 0.00000 0.00000 -0.00020 -0.00020 2.01844 D58 0.00009 0.00000 0.00000 -0.00020 -0.00020 -0.00010 D59 2.09740 0.00000 0.00000 -0.00019 -0.00019 2.09722 D60 0.00011 0.00000 0.00000 -0.00021 -0.00021 -0.00011 D61 -2.01845 0.00000 0.00000 -0.00021 -0.00021 -2.01865 D62 -1.78336 0.00000 0.00000 0.00010 0.00010 -1.78326 D63 2.37593 0.00000 0.00000 0.00009 0.00009 2.37603 D64 0.30135 0.00000 0.00000 0.00008 0.00008 0.30143 D65 1.78339 0.00000 0.00000 -0.00014 -0.00014 1.78326 D66 -2.37589 0.00000 0.00000 -0.00013 -0.00013 -2.37602 D67 -0.30130 0.00000 0.00000 -0.00013 -0.00013 -0.30143 D68 -2.16064 0.00000 0.00000 0.00000 0.00000 -2.16064 D69 2.47189 0.00000 0.00000 -0.00013 -0.00013 2.47176 D70 -0.18716 0.00000 0.00000 0.00000 0.00000 -0.18716 D71 2.16062 0.00000 0.00000 0.00005 0.00005 2.16067 D72 0.18704 0.00000 0.00000 0.00013 0.00013 0.18717 D73 -2.47179 0.00000 0.00000 0.00003 0.00003 -2.47176 D74 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D75 1.91815 -0.00001 0.00000 -0.00020 -0.00020 1.91795 D76 -1.77275 0.00000 0.00000 -0.00008 -0.00008 -1.77283 D77 -1.91799 0.00001 0.00000 0.00001 0.00001 -1.91798 D78 0.00008 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D79 2.59237 0.00000 0.00000 0.00004 0.00004 2.59240 D80 1.77267 0.00000 0.00000 0.00013 0.00013 1.77280 D81 -2.59245 0.00000 0.00000 0.00003 0.00003 -2.59241 D82 -0.00016 0.00000 0.00000 0.00015 0.00015 -0.00001 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-3.497653D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,22) 2.3009 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,20) 2.3012 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4205 -DE/DX = 0.0 ! ! R21 R(18,20) 1.3928 -DE/DX = 0.0 ! ! R22 R(19,22) 1.3929 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0814 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3834 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5417 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7619 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.131 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5406 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7619 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1312 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.001 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.6669 -DE/DX = 0.0 ! ! A9 A(2,3,22) 97.3242 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.9485 -DE/DX = 0.0 ! ! A11 A(7,3,22) 99.4758 -DE/DX = 0.0 ! ! A12 A(12,3,22) 94.1908 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.0024 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.669 -DE/DX = 0.0 ! ! A15 A(1,4,20) 97.3162 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.949 -DE/DX = 0.0 ! ! A17 A(8,4,20) 99.4792 -DE/DX = 0.0 ! ! A18 A(9,4,20) 94.1861 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.1653 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.0578 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.8256 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3235 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9636 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1832 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8252 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.0576 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.1656 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1835 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.963 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3241 -DE/DX = 0.0 ! ! A31 A(16,15,17) 110.5832 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.8903 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.8914 -DE/DX = 0.0 ! ! A34 A(17,15,18) 109.5609 -DE/DX = 0.0 ! ! A35 A(17,15,19) 109.5605 -DE/DX = 0.0 ! ! A36 A(18,15,19) 107.2925 -DE/DX = 0.0 ! ! A37 A(15,18,20) 105.8383 -DE/DX = 0.0 ! ! A38 A(15,19,22) 105.8383 -DE/DX = 0.0 ! ! A39 A(4,20,18) 102.2711 -DE/DX = 0.0 ! ! A40 A(4,20,21) 88.5718 -DE/DX = 0.0 ! ! A41 A(4,20,22) 107.0469 -DE/DX = 0.0 ! ! A42 A(18,20,21) 116.4612 -DE/DX = 0.0 ! ! A43 A(18,20,22) 108.9518 -DE/DX = 0.0 ! ! A44 A(21,20,22) 127.2514 -DE/DX = 0.0 ! ! A45 A(3,22,19) 102.2687 -DE/DX = 0.0 ! ! A46 A(3,22,20) 107.0533 -DE/DX = 0.0 ! ! A47 A(3,22,23) 88.5796 -DE/DX = 0.0 ! ! A48 A(19,22,20) 108.9511 -DE/DX = 0.0 ! ! A49 A(19,22,23) 116.4597 -DE/DX = 0.0 ! ! A50 A(20,22,23) 127.2467 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0029 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -165.7568 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 165.7545 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.1518 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -33.2847 -DE/DX = 0.0 ! ! D7 D(2,1,4,20) 66.021 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.4485 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 161.012 -DE/DX = 0.0 ! ! D10 D(5,1,4,20) -99.6823 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.1549 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 33.2921 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) -66.0237 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.4552 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -161.0082 -DE/DX = 0.0 ! ! D16 D(6,2,3,22) 99.676 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -31.547 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 89.2636 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -156.1632 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.1902 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.9993 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.574 -DE/DX = 0.0 ! ! D23 D(22,3,12,9) 69.526 -DE/DX = 0.0 ! ! D24 D(22,3,12,13) -169.6634 -DE/DX = 0.0 ! ! D25 D(22,3,12,14) -55.0902 -DE/DX = 0.0 ! ! D26 D(2,3,22,19) -57.3875 -DE/DX = 0.0 ! ! D27 D(2,3,22,20) 57.0904 -DE/DX = 0.0 ! ! D28 D(2,3,22,23) -174.178 -DE/DX = 0.0 ! ! D29 D(7,3,22,19) 63.7456 -DE/DX = 0.0 ! ! D30 D(7,3,22,20) 178.2236 -DE/DX = 0.0 ! ! D31 D(7,3,22,23) -53.0449 -DE/DX = 0.0 ! ! D32 D(12,3,22,19) -179.0584 -DE/DX = 0.0 ! ! D33 D(12,3,22,20) -64.5804 -DE/DX = 0.0 ! ! D34 D(12,3,22,23) 64.1511 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 156.1534 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -89.2742 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 31.5364 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.5733 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 66.9991 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.1903 -DE/DX = 0.0 ! ! D41 D(20,4,9,10) 55.0923 -DE/DX = 0.0 ! ! D42 D(20,4,9,11) 169.6648 -DE/DX = 0.0 ! ! D43 D(20,4,9,12) -69.5246 -DE/DX = 0.0 ! ! D44 D(1,4,20,18) 57.3792 -DE/DX = 0.0 ! ! D45 D(1,4,20,21) 174.1697 -DE/DX = 0.0 ! ! D46 D(1,4,20,22) -57.098 -DE/DX = 0.0 ! ! D47 D(8,4,20,18) -63.754 -DE/DX = 0.0 ! ! D48 D(8,4,20,21) 53.0364 -DE/DX = 0.0 ! ! D49 D(8,4,20,22) -178.2313 -DE/DX = 0.0 ! ! D50 D(9,4,20,18) 179.05 -DE/DX = 0.0 ! ! D51 D(9,4,20,21) -64.1596 -DE/DX = 0.0 ! ! D52 D(9,4,20,22) 64.5727 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0057 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.1605 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 124.1849 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -124.1738 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.66 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0054 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.1723 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0061 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.6485 -DE/DX = 0.0 ! ! D62 D(16,15,18,20) -102.179 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 136.131 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) 17.266 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 102.181 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -136.1285 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) -17.2633 -DE/DX = 0.0 ! ! D68 D(15,18,20,4) -123.7958 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) 141.6289 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) -10.7235 -DE/DX = 0.0 ! ! D71 D(15,19,22,3) 123.7946 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) 10.7164 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) -141.6229 -DE/DX = 0.0 ! ! D74 D(4,20,22,3) 0.0044 -DE/DX = 0.0 ! ! D75 D(4,20,22,19) 109.9019 -DE/DX = 0.0 ! ! D76 D(4,20,22,23) -101.571 -DE/DX = 0.0 ! ! D77 D(18,20,22,3) -109.893 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) 0.0045 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) 148.5317 -DE/DX = 0.0 ! ! D80 D(21,20,22,3) 101.5662 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) -148.5363 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) -0.0092 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785377 -0.705895 1.529136 2 6 0 -0.785258 0.705548 1.529257 3 6 0 -1.107701 1.366340 0.358170 4 6 0 -1.107988 -1.366449 0.357970 5 1 0 -0.318700 -1.245627 2.349284 6 1 0 -0.318480 1.245059 2.349492 7 1 0 -0.970183 2.445274 0.305732 8 1 0 -0.970610 -2.445390 0.305316 9 6 0 -2.115623 -0.778711 -0.608119 10 1 0 -1.944337 -1.171565 -1.619374 11 1 0 -3.112971 -1.139704 -0.321454 12 6 0 -2.115518 0.778954 -0.607951 13 1 0 -3.112784 1.140025 -0.321103 14 1 0 -1.944274 1.171992 -1.619141 15 6 0 2.578850 0.000010 0.173631 16 1 0 3.467749 0.000047 -0.481993 17 1 0 2.877124 -0.000052 1.225736 18 8 0 1.780618 -1.144025 -0.094483 19 8 0 1.780600 1.144074 -0.094334 20 6 0 0.716664 -0.691636 -0.871254 21 1 0 0.388585 -1.346158 -1.667111 22 6 0 0.716607 0.691757 -0.871120 23 1 0 0.388579 1.346339 -1.666955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411443 0.000000 3 C 2.401918 1.382773 0.000000 4 C 1.382764 2.401924 2.732788 0.000000 5 H 1.087079 2.167303 3.377784 2.145437 0.000000 6 H 2.167302 1.087078 2.145447 3.377788 2.490686 7 H 3.385371 2.134915 1.088927 3.814571 4.268874 8 H 2.134922 3.385380 3.814561 1.088926 2.458093 9 C 2.518475 2.922546 2.559466 1.514626 3.491872 10 H 3.387204 3.844593 3.324395 2.155772 4.289339 11 H 3.005090 3.499762 3.280739 2.129082 3.866783 12 C 2.922532 2.518460 1.514631 2.559468 4.009079 13 H 3.499661 3.004993 2.129081 3.280665 4.541938 14 H 3.844626 3.387226 2.155779 3.324459 4.922983 15 C 3.695094 3.694960 3.935934 3.936237 3.831563 16 H 4.757318 4.757197 4.848440 4.848733 4.889277 17 H 3.742215 3.742063 4.300992 4.301298 3.609308 18 O 3.067968 3.555442 3.853468 2.932273 3.223268 19 O 3.555598 3.067895 2.931970 3.853731 4.011109 20 C 2.831643 3.157585 3.012483 2.301243 3.427936 21 H 3.464695 3.975446 3.701118 2.518153 4.079434 22 C 3.157628 2.831536 2.300938 3.012643 3.898245 23 H 3.975529 3.464719 2.518013 3.701250 4.832050 6 7 8 9 10 6 H 0.000000 7 H 2.458087 0.000000 8 H 4.268881 4.890665 0.000000 9 C 4.009094 3.541361 2.218837 0.000000 10 H 4.922945 4.211477 2.505037 1.098322 0.000000 11 H 4.542051 4.223384 2.585995 1.098725 1.746802 12 C 3.491858 2.218836 3.541365 1.557665 2.203816 13 H 3.866684 2.585989 4.223330 2.181343 2.897279 14 H 4.289358 2.505042 4.211533 2.203808 2.343557 15 C 3.831324 4.311891 4.312307 4.822408 5.004666 16 H 4.889058 5.127853 5.128260 5.638831 5.653051 17 H 3.609019 4.650570 4.651011 5.375579 5.719578 18 O 4.010854 4.539840 3.069632 3.946893 4.025088 19 O 3.223138 3.069198 4.540168 4.375115 4.643607 20 C 3.898143 3.751127 2.703121 2.845817 2.805520 21 H 4.831919 4.484787 2.635562 2.777502 2.339933 22 C 3.427811 2.702788 3.751319 3.202026 3.333538 23 H 4.079466 2.635410 4.484914 3.450797 3.432870 11 12 13 14 15 11 H 0.000000 12 C 2.181339 0.000000 13 H 2.279729 1.098723 0.000000 14 H 2.897203 1.098321 1.746808 0.000000 15 C 5.825881 4.822315 5.825727 5.004621 0.000000 16 H 6.680620 5.638744 6.680482 5.653013 1.104529 17 H 6.290774 5.375475 6.290587 5.719518 1.093568 18 O 4.898851 4.375085 5.404963 4.643634 1.420521 19 O 5.405022 3.946752 4.898637 4.024985 1.420525 20 C 3.894759 3.202065 4.280458 3.333622 2.244526 21 H 3.756901 3.450862 4.500269 3.433018 3.161924 22 C 4.280426 2.845662 3.894573 2.805432 2.244542 23 H 4.500182 2.777394 3.756784 2.339848 3.161906 16 17 18 19 20 16 H 0.000000 17 H 1.806979 0.000000 18 O 2.074965 2.062517 0.000000 19 O 2.074982 2.062517 2.288100 0.000000 20 C 2.863288 3.089213 1.392848 2.259512 0.000000 21 H 3.563429 4.046404 2.109922 3.257697 1.081399 22 C 2.863331 3.089213 2.259509 1.392863 1.383393 23 H 3.563414 4.046392 3.257660 2.109922 2.212266 21 22 23 21 H 0.000000 22 C 2.212306 0.000000 23 H 2.692496 1.081403 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813939 0.705904 1.466699 2 6 0 0.813785 -0.705538 1.466853 3 6 0 1.102719 -1.366363 0.287069 4 6 0 1.103075 1.366426 0.286805 5 1 0 0.370830 1.245666 2.299797 6 1 0 0.370547 -1.245020 2.300063 7 1 0 0.963733 -2.445294 0.238592 8 1 0 0.964283 2.445370 0.238063 9 6 0 2.082765 0.778641 -0.707584 10 1 0 1.882753 1.171479 -1.713558 11 1 0 3.087884 1.139611 -0.449453 12 6 0 2.082622 -0.779024 -0.707381 13 1 0 3.087644 -1.140118 -0.449051 14 1 0 1.882632 -1.172078 -1.713274 15 6 0 -2.587555 0.000067 0.207594 16 1 0 -3.494769 0.000042 -0.422443 17 1 0 -2.855737 0.000159 1.267768 18 8 0 -1.797253 1.144075 -0.083174 19 8 0 -1.797294 -1.144025 -0.082979 20 6 0 -0.755871 0.691640 -0.889929 21 1 0 -0.450577 1.346137 -1.694822 22 6 0 -0.755848 -0.691753 -0.889768 23 1 0 -0.450642 -1.346359 -1.694611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533930 0.9990055 0.9273940 ********************************************************************** 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 -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13057 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48733 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57018 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68027 0.69178 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98562 1.01135 Alpha virt. eigenvalues -- 1.05340 1.07610 1.12042 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14809 1.19960 1.20299 1.25152 1.28992 Alpha virt. eigenvalues -- 1.31432 1.32930 1.39993 1.41505 1.44139 Alpha virt. eigenvalues -- 1.46296 1.48673 1.53313 1.56384 1.58419 Alpha virt. eigenvalues -- 1.62899 1.64401 1.67986 1.73244 1.74687 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85799 1.87090 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94415 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02323 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09877 2.11355 2.18124 2.18373 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27960 2.31626 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41458 2.44861 2.45988 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51087 2.55043 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80343 2.88869 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01189 4.12430 4.12772 Alpha virt. eigenvalues -- 4.22311 4.28836 4.36075 4.37988 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 2 2S 0.00008 -0.00003 -0.00003 -0.00021 -0.00032 3 2PX -0.00007 -0.00001 0.00004 0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00087 0.00042 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0.05132 172 2S -0.00156 0.01879 0.00288 0.02289 0.03191 173 22 C 1S 0.00000 -0.00066 0.00000 -0.00298 0.00000 174 2S -0.00066 0.01406 0.00000 0.04390 0.00000 175 2PX 0.00000 0.00000 0.01689 0.00000 0.00000 176 2PY -0.00298 0.04391 0.00000 0.10306 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.01345 178 3S 0.00022 0.00850 0.00000 0.03419 0.00000 179 3PX 0.00000 0.00000 0.02495 0.00000 0.00000 180 3PY -0.00027 0.01059 0.00000 0.01765 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.02001 182 4XX 0.00000 -0.00058 0.00000 -0.00162 0.00000 183 4YY -0.00028 0.00372 0.00000 0.00305 0.00000 184 4ZZ 0.00000 -0.00072 0.00000 -0.00139 0.00000 185 4XY 0.00000 0.00000 0.00216 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00225 188 23 H 1S 0.00000 -0.00021 -0.00002 -0.00048 0.00001 189 2S 0.00025 -0.00404 -0.00034 -0.00663 -0.00022 161 162 163 164 165 161 3S 0.29969 162 3PX 0.00000 0.12472 163 3PY 0.00000 0.00000 0.05430 164 3PZ 0.00000 0.00000 0.00000 0.08174 165 4XX -0.00569 0.00000 0.00000 0.00000 0.00257 166 4YY -0.00013 0.00000 0.00000 0.00000 -0.00022 167 4ZZ -0.00315 0.00000 0.00000 0.00000 -0.00017 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.05109 0.00330 0.01136 0.02349 -0.00138 172 2S 0.03020 -0.00079 0.00771 0.02377 -0.00261 173 22 C 1S 0.00022 0.00000 -0.00027 0.00000 0.00000 174 2S 0.00850 0.00000 0.01059 0.00000 -0.00058 175 2PX 0.00000 0.02495 0.00000 0.00000 0.00000 176 2PY 0.03420 0.00000 0.01765 0.00000 -0.00161 177 2PZ 0.00000 0.00000 0.00000 0.02001 0.00000 178 3S -0.02066 0.00000 -0.00416 0.00000 -0.00086 179 3PX 0.00000 0.03516 0.00000 0.00000 0.00000 180 3PY -0.00415 0.00000 0.00160 0.00000 -0.00173 181 3PZ 0.00000 0.00000 0.00000 0.02759 0.00000 182 4XX -0.00086 0.00000 -0.00173 0.00000 0.00004 183 4YY 0.00373 0.00000 0.00134 0.00000 -0.00004 184 4ZZ -0.00221 0.00000 -0.00081 0.00000 0.00000 185 4XY 0.00000 0.00129 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00098 0.00000 188 23 H 1S -0.00438 -0.00015 -0.00396 0.00001 0.00000 189 2S -0.01600 -0.00044 -0.00968 0.00022 0.00021 166 167 168 169 170 166 4YY 0.00122 167 4ZZ -0.00012 0.00177 168 4XY 0.00000 0.00000 0.00157 169 4XZ 0.00000 0.00000 0.00000 0.00159 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00181 171 21 H 1S -0.00041 0.00210 0.00064 0.00044 0.00359 172 2S -0.00056 0.00337 0.00014 0.00008 0.00064 173 22 C 1S -0.00028 0.00000 0.00000 0.00000 0.00000 174 2S 0.00372 -0.00072 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00216 0.00000 0.00000 176 2PY 0.00305 -0.00139 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00225 178 3S 0.00373 -0.00221 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 180 3PY 0.00134 -0.00081 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 182 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00006 -0.00004 0.00000 0.00000 0.00000 184 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 188 23 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 189 2S -0.00032 0.00033 0.00001 0.00001 0.00022 171 172 173 174 175 171 21 H 1S 0.21512 172 2S 0.10465 0.14252 173 22 C 1S 0.00000 0.00025 2.05261 174 2S -0.00021 -0.00404 -0.01388 0.33256 175 2PX -0.00002 -0.00034 0.00000 0.00000 0.35370 176 2PY -0.00048 -0.00663 0.00000 0.00000 0.00000 177 2PZ 0.00001 -0.00022 0.00000 0.00000 0.00000 178 3S -0.00438 -0.01600 -0.03169 0.22153 0.00000 179 3PX -0.00015 -0.00044 0.00000 0.00000 0.10356 180 3PY -0.00396 -0.00968 0.00000 0.00000 0.00000 181 3PZ 0.00001 0.00022 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00021 -0.00098 -0.00823 0.00000 183 4YY 0.00001 -0.00032 -0.00136 -0.00089 0.00000 184 4ZZ 0.00001 0.00033 -0.00119 -0.00395 0.00000 185 4XY 0.00001 0.00001 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4YZ 0.00004 0.00022 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00011 -0.00228 0.03690 0.00793 189 2S -0.00011 -0.00002 -0.00156 0.01878 0.00288 176 177 178 179 180 176 2PY 0.42805 177 2PZ 0.00000 0.37250 178 3S 0.00000 0.00000 0.29973 179 3PX 0.00000 0.00000 0.00000 0.12472 180 3PY 0.06761 0.00000 0.00000 0.00000 0.05430 181 3PZ 0.00000 0.08662 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00569 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00013 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00315 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.03848 0.05131 0.05109 0.00330 0.01136 189 2S 0.02290 0.03190 0.03020 -0.00079 0.00772 181 182 183 184 185 181 3PZ 0.08174 182 4XX 0.00000 0.00257 183 4YY 0.00000 -0.00022 0.00122 184 4ZZ 0.00000 -0.00017 -0.00012 0.00177 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00157 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02349 -0.00138 -0.00041 0.00209 0.00064 189 2S 0.02377 -0.00261 -0.00056 0.00337 0.00014 186 187 188 189 186 4XZ 0.00159 187 4YZ 0.00000 0.00181 188 23 H 1S 0.00044 0.00359 0.21513 189 2S 0.00008 0.00064 0.10465 0.14253 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60694 4 2PY 0.74878 5 2PZ 0.72131 6 3S 0.49775 7 3PX 0.40284 8 3PY 0.20002 9 3PZ 0.21531 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70787 18 2PX 0.60695 19 2PY 0.74877 20 2PZ 0.72130 21 3S 0.49776 22 3PX 0.40284 23 3PY 0.20002 24 3PZ 0.21531 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00313 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58679 37 3PX 0.33971 38 3PY 0.24544 39 3PZ 0.24616 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60224 49 2PY 0.72573 50 2PZ 0.69720 51 3S 0.58677 52 3PX 0.33976 53 3PY 0.24541 54 3PZ 0.24615 55 4XX -0.01607 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 H 1S 0.53326 62 2S 0.34345 63 6 H 1S 0.53326 64 2S 0.34345 65 7 H 1S 0.53316 66 2S 0.34211 67 8 H 1S 0.53316 68 2S 0.34212 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70887 72 2PY 0.68425 73 2PZ 0.71024 74 3S 0.58577 75 3PX 0.31164 76 3PY 0.27241 77 3PZ 0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00713 82 4XZ 0.00535 83 4YZ 0.00752 84 10 H 1S 0.53342 85 2S 0.33924 86 11 H 1S 0.52925 87 2S 0.32172 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70886 91 2PY 0.68425 92 2PZ 0.71024 93 3S 0.58577 94 3PX 0.31162 95 3PY 0.27243 96 3PZ 0.30474 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00462 100 4XY 0.00713 101 4XZ 0.00536 102 4YZ 0.00752 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67633 110 2PY 0.53364 111 2PZ 0.77482 112 3S 0.44897 113 3PX 0.18880 114 3PY 0.10122 115 3PZ 0.28844 116 4XX 0.00762 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01632 121 4YZ 0.01270 122 16 H 1S 0.54065 123 2S 0.33333 124 17 H 1S 0.54105 125 2S 0.30637 126 18 O 1S 1.99235 127 2S 0.89849 128 2PX 0.90461 129 2PY 0.96625 130 2PZ 1.04403 131 3S 1.01130 132 3PX 0.48633 133 3PY 0.56110 134 3PZ 0.60066 135 4XX 0.00299 136 4YY -0.00142 137 4ZZ -0.00756 138 4XY 0.00877 139 4XZ 0.00462 140 4YZ 0.00584 141 19 O 1S 1.99235 142 2S 0.89848 143 2PX 0.90461 144 2PY 0.96623 145 2PZ 1.04405 146 3S 1.01131 147 3PX 0.48632 148 3PY 0.56109 149 3PZ 0.60068 150 4XX 0.00299 151 4YY -0.00141 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00583 156 20 C 1S 1.99220 157 2S 0.70368 158 2PX 0.60645 159 2PY 0.75457 160 2PZ 0.64392 161 3S 0.48904 162 3PX 0.27372 163 3PY 0.17606 164 3PZ 0.24781 165 4XX -0.00674 166 4YY 0.00492 167 4ZZ -0.00147 168 4XY 0.01212 169 4XZ 0.01183 170 4YZ 0.01347 171 21 H 1S 0.52886 172 2S 0.31106 173 22 C 1S 1.99220 174 2S 0.70368 175 2PX 0.60644 176 2PY 0.75458 177 2PZ 0.64391 178 3S 0.48907 179 3PX 0.27371 180 3PY 0.17608 181 3PZ 0.24781 182 4XX -0.00673 183 4YY 0.00492 184 4ZZ -0.00147 185 4XY 0.01211 186 4XZ 0.01183 187 4YZ 0.01347 188 23 H 1S 0.52886 189 2S 0.31107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863712 0.513823 -0.040451 0.567587 0.366953 -0.050069 2 C 0.513823 4.863777 0.567559 -0.040455 -0.050071 0.366954 3 C -0.040451 0.567559 4.996766 -0.023077 0.005863 -0.049077 4 C 0.567587 -0.040455 -0.023077 4.996722 -0.049077 0.005863 5 H 0.366953 -0.050071 0.005863 -0.049077 0.612038 -0.007056 6 H -0.050069 0.366954 -0.049077 0.005863 -0.007056 0.612035 7 H 0.007059 -0.038390 0.361728 0.000197 -0.000146 -0.007911 8 H -0.038390 0.007059 0.000197 0.361728 -0.007911 -0.000146 9 C -0.024798 -0.030119 -0.035090 0.371246 0.005622 -0.000116 10 H 0.003489 0.000899 0.001628 -0.037707 -0.000185 0.000016 11 H -0.005806 0.001827 0.002206 -0.034292 -0.000064 -0.000002 12 C -0.030117 -0.024796 0.371229 -0.035093 -0.000116 0.005622 13 H 0.001828 -0.005808 -0.034287 0.002205 -0.000002 -0.000064 14 H 0.000899 0.003490 -0.037709 0.001630 0.000016 -0.000185 15 C 0.002092 0.002093 0.001062 0.001061 0.000109 0.000109 16 H 0.000173 0.000173 -0.000104 -0.000104 0.000002 0.000002 17 H -0.000027 -0.000027 0.000223 0.000223 0.000088 0.000088 18 O 0.001626 0.002495 -0.000064 -0.020428 0.000454 -0.000013 19 O 0.002492 0.001626 -0.020442 -0.000063 -0.000013 0.000455 20 C -0.014262 -0.027139 -0.005097 0.108648 0.000047 0.000247 21 H -0.000243 0.001155 0.001566 -0.025380 -0.000105 0.000012 22 C -0.027127 -0.014282 0.108676 -0.005092 0.000247 0.000047 23 H 0.001155 -0.000241 -0.025393 0.001566 0.000012 -0.000105 7 8 9 10 11 12 1 C 0.007059 -0.038390 -0.024798 0.003489 -0.005806 -0.030117 2 C -0.038390 0.007059 -0.030119 0.000899 0.001827 -0.024796 3 C 0.361728 0.000197 -0.035090 0.001628 0.002206 0.371229 4 C 0.000197 0.361728 0.371246 -0.037707 -0.034292 -0.035093 5 H -0.000146 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 6 H -0.007911 -0.000146 -0.000116 0.000016 -0.000002 0.005622 7 H 0.610154 -0.000003 0.005215 -0.000165 -0.000109 -0.053191 8 H -0.000003 0.610157 -0.053193 -0.001212 -0.000542 0.005215 9 C 0.005215 -0.053193 5.075082 0.356908 0.368646 0.329141 10 H -0.000165 -0.001212 0.356908 0.625246 -0.043451 -0.028742 11 H -0.000109 -0.000542 0.368646 -0.043451 0.601472 -0.035157 12 C -0.053191 0.005215 0.329141 -0.028742 -0.035157 5.075109 13 H -0.000542 -0.000109 -0.035154 0.004711 -0.010680 0.368642 14 H -0.001211 -0.000165 -0.028744 -0.011486 0.004711 0.356908 15 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 16 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 17 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 18 O -0.000014 0.000694 0.000366 0.000142 -0.000024 0.000172 19 O 0.000695 -0.000014 0.000172 -0.000004 -0.000001 0.000367 20 C 0.000945 -0.008922 -0.016318 -0.005288 0.002106 -0.008678 21 H -0.000045 0.000008 -0.002066 0.007913 -0.000275 0.000178 22 C -0.008929 0.000944 -0.008675 0.000463 0.000388 -0.016339 23 H 0.000006 -0.000045 0.000177 -0.000511 0.000014 -0.002066 13 14 15 16 17 18 1 C 0.001828 0.000899 0.002092 0.000173 -0.000027 0.001626 2 C -0.005808 0.003490 0.002093 0.000173 -0.000027 0.002495 3 C -0.034287 -0.037709 0.001062 -0.000104 0.000223 -0.000064 4 C 0.002205 0.001630 0.001061 -0.000104 0.000223 -0.020428 5 H -0.000002 0.000016 0.000109 0.000002 0.000088 0.000454 6 H -0.000064 -0.000185 0.000109 0.000002 0.000088 -0.000013 7 H -0.000542 -0.001211 -0.000074 0.000000 0.000003 -0.000014 8 H -0.000109 -0.000165 -0.000074 0.000000 0.000003 0.000694 9 C -0.035154 -0.028744 0.000003 0.000003 -0.000003 0.000366 10 H 0.004711 -0.011486 -0.000011 0.000001 -0.000001 0.000142 11 H -0.010680 0.004711 0.000000 0.000000 0.000000 -0.000024 12 C 0.368642 0.356908 0.000003 0.000003 -0.000003 0.000172 13 H 0.601468 -0.043448 0.000000 0.000000 0.000000 -0.000001 14 H -0.043448 0.625245 -0.000011 0.000001 -0.000001 -0.000004 15 C 0.000000 -0.000011 4.653391 0.344924 0.370048 0.265672 16 H 0.000000 0.000001 0.344924 0.685950 -0.067651 -0.050470 17 H 0.000000 -0.000001 0.370048 -0.067651 0.603084 -0.034082 18 O -0.000001 -0.000004 0.265672 -0.050470 -0.034082 8.198830 19 O -0.000024 0.000142 0.265674 -0.050469 -0.034084 -0.046014 20 C 0.000388 0.000463 -0.062513 0.005053 0.005086 0.232665 21 H 0.000014 -0.000511 0.005512 0.000721 -0.000316 -0.034867 22 C 0.002107 -0.005288 -0.062515 0.005054 0.005085 -0.040897 23 H -0.000275 0.007915 0.005511 0.000721 -0.000316 0.002095 19 20 21 22 23 1 C 0.002492 -0.014262 -0.000243 -0.027127 0.001155 2 C 0.001626 -0.027139 0.001155 -0.014282 -0.000241 3 C -0.020442 -0.005097 0.001566 0.108676 -0.025393 4 C -0.000063 0.108648 -0.025380 -0.005092 0.001566 5 H -0.000013 0.000047 -0.000105 0.000247 0.000012 6 H 0.000455 0.000247 0.000012 0.000047 -0.000105 7 H 0.000695 0.000945 -0.000045 -0.008929 0.000006 8 H -0.000014 -0.008922 0.000008 0.000944 -0.000045 9 C 0.000172 -0.016318 -0.002066 -0.008675 0.000177 10 H -0.000004 -0.005288 0.007913 0.000463 -0.000511 11 H -0.000001 0.002106 -0.000275 0.000388 0.000014 12 C 0.000367 -0.008678 0.000178 -0.016339 -0.002066 13 H -0.000024 0.000388 0.000014 0.002107 -0.000275 14 H 0.000142 0.000463 -0.000511 -0.005288 0.007915 15 C 0.265674 -0.062513 0.005512 -0.062515 0.005511 16 H -0.050469 0.005053 0.000721 0.005054 0.000721 17 H -0.034084 0.005086 -0.000316 0.005085 -0.000316 18 O -0.046014 0.232665 -0.034867 -0.040897 0.002095 19 O 8.198871 -0.040897 0.002095 0.232654 -0.034867 20 C -0.040897 4.925770 0.363414 0.511405 -0.045548 21 H 0.002095 0.363414 0.566936 -0.045550 -0.000242 22 C 0.232654 0.511405 -0.045550 4.925810 0.363409 23 H -0.034867 -0.045548 -0.000242 0.363409 0.566955 Mulliken charges: 1 1 C -0.101597 2 C -0.101603 3 C -0.147912 4 C -0.147907 5 H 0.123297 6 H 0.123297 7 H 0.124728 8 H 0.124722 9 C -0.278305 10 H 0.127346 11 H 0.149030 12 C -0.278292 13 H 0.149030 14 H 0.127344 15 C 0.207931 16 H 0.126018 17 H 0.152579 18 O -0.478334 19 O -0.478351 20 C 0.078426 21 H 0.160075 22 C 0.078407 23 H 0.160072 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021700 2 C 0.021693 3 C -0.023184 4 C -0.023185 9 C -0.001930 12 C -0.001918 15 C 0.486528 18 O -0.478334 19 O -0.478351 20 C 0.238502 22 C 0.238479 Electronic spatial extent (au): = 1485.2128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5578 YY= -66.3030 ZZ= -62.1438 XY= -0.0003 XZ= -2.8243 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8578 XY= -0.0003 XZ= -2.8243 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7727 YYY= -0.0001 ZZZ= -0.9011 XYY= 4.0791 XXY= 0.0012 XXZ= 0.4492 XZZ= -11.0198 YZZ= 0.0014 YYZ= -2.8068 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9399 YYYY= -453.5199 ZZZZ= -374.8290 XXXY= -0.0063 XXXZ= -18.8645 YYYX= 0.0023 YYYZ= 0.0002 ZZZX= -10.3926 ZZZY= -0.0003 XXYY= -281.2326 XXZZ= -255.2380 YYZZ= -134.5026 XXYZ= 0.0001 YYXZ= -1.1863 ZZXY= 0.0001 N-N= 6.491392514496D+02 E-N=-2.463386150744D+03 KE= 4.958692671425D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168155 29.026259 2 O -19.168145 29.026360 3 O -10.286023 15.888299 4 O -10.237378 15.880865 5 O -10.236770 15.892189 6 O -10.185786 15.881677 7 O -10.185616 15.887773 8 O -10.184998 15.891289 9 O -10.184983 15.885122 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102114 2.290475 13 O -1.006409 2.783786 14 O -0.830583 1.393771 15 O -0.761102 1.732929 16 O -0.735992 1.473515 17 O -0.729960 1.511907 18 O -0.641463 1.871433 19 O -0.607855 1.696790 20 O -0.606735 1.505106 21 O -0.585295 1.405900 22 O -0.528813 1.344187 23 O -0.500668 1.235651 24 O -0.494694 0.988526 25 O -0.470846 1.372454 26 O -0.453098 1.129801 27 O -0.451443 1.558032 28 O -0.439878 1.455799 29 O -0.408474 1.373774 30 O -0.397521 1.222870 31 O -0.388484 1.335317 32 O -0.379534 1.737954 33 O -0.362679 1.577297 34 O -0.351210 2.030486 35 O -0.345828 1.372131 36 O -0.328506 2.080230 37 O -0.322523 1.474511 38 O -0.317250 1.376140 39 O -0.274656 1.485601 40 O -0.196482 1.364395 41 O -0.190510 1.731331 42 V -0.004622 1.485923 43 V 0.015434 1.609533 44 V 0.080999 0.915246 45 V 0.109303 1.687686 46 V 0.112672 1.183790 47 V 0.119654 0.934093 48 V 0.130574 1.027744 49 V 0.133831 1.168549 50 V 0.145660 1.769773 51 V 0.154507 1.476319 52 V 0.169646 1.340482 53 V 0.171651 1.166037 54 V 0.175192 1.480724 55 V 0.180022 1.673965 56 V 0.197238 1.279975 57 V 0.202997 1.210217 58 V 0.212507 2.247309 59 V 0.242896 1.377305 60 V 0.243184 1.426433 61 V 0.247893 1.298386 62 V 0.305770 1.659873 63 V 0.317431 1.461567 64 V 0.328676 1.784423 65 V 0.375847 2.420468 66 V 0.435523 1.974822 67 V 0.470779 1.836042 68 V 0.482678 1.849553 69 V 0.487326 1.723854 70 V 0.505730 1.943526 71 V 0.530411 2.089425 72 V 0.534096 2.108502 73 V 0.546822 2.682788 74 V 0.570176 2.010541 75 V 0.573647 2.105278 76 V 0.582490 1.892960 77 V 0.582916 2.333034 78 V 0.605972 2.037464 79 V 0.626451 1.941510 80 V 0.646688 2.544731 81 V 0.651718 2.585700 82 V 0.680275 2.396417 83 V 0.691782 2.207477 84 V 0.725480 2.419970 85 V 0.738154 2.502931 86 V 0.747090 2.102277 87 V 0.763050 2.595359 88 V 0.804863 2.690005 89 V 0.813013 2.493189 90 V 0.824737 2.636244 91 V 0.835674 2.550272 92 V 0.847811 2.543810 93 V 0.849115 2.717523 94 V 0.859111 2.467635 95 V 0.866604 2.758912 96 V 0.882296 2.477146 97 V 0.888050 2.763385 98 V 0.891084 2.716589 99 V 0.897247 2.420953 100 V 0.904023 2.640372 101 V 0.919494 2.645881 102 V 0.950552 2.581746 103 V 0.962273 2.723116 104 V 0.973368 2.502561 105 V 0.985615 2.702080 106 V 1.011348 2.626781 107 V 1.053405 2.444167 108 V 1.076100 2.863460 109 V 1.120423 2.670121 110 V 1.129662 2.448828 111 V 1.140310 2.491388 112 V 1.148092 2.912590 113 V 1.199603 2.731485 114 V 1.202990 2.410128 115 V 1.251518 2.443023 116 V 1.289919 2.613726 117 V 1.314322 3.088813 118 V 1.329300 2.513646 119 V 1.399929 2.550967 120 V 1.415048 2.593793 121 V 1.441393 2.613811 122 V 1.462958 2.614704 123 V 1.486726 2.665654 124 V 1.533133 2.751231 125 V 1.563835 2.815498 126 V 1.584190 2.784738 127 V 1.628986 2.826470 128 V 1.644014 2.794650 129 V 1.679863 2.875119 130 V 1.732437 2.883873 131 V 1.746866 2.873385 132 V 1.759801 3.108702 133 V 1.792145 3.008167 134 V 1.857986 3.081146 135 V 1.870896 3.167613 136 V 1.893816 3.375226 137 V 1.898632 3.266052 138 V 1.944155 3.272853 139 V 1.961293 3.454099 140 V 1.963138 3.439855 141 V 1.988872 3.731341 142 V 2.013160 3.677590 143 V 2.015458 3.676259 144 V 2.023229 3.500430 145 V 2.059242 3.569060 146 V 2.077807 3.498447 147 V 2.098769 3.469644 148 V 2.113553 3.535423 149 V 2.181241 3.674434 150 V 2.183727 3.631577 151 V 2.237834 3.551371 152 V 2.261885 3.625854 153 V 2.278210 3.580886 154 V 2.279605 3.533948 155 V 2.316263 3.724422 156 V 2.318615 3.591509 157 V 2.372381 3.754089 158 V 2.414583 3.847196 159 V 2.448612 3.809404 160 V 2.459885 3.794936 161 V 2.464069 3.874403 162 V 2.482322 3.840182 163 V 2.510874 4.035245 164 V 2.550426 3.953428 165 V 2.590758 4.382874 166 V 2.633654 4.414793 167 V 2.648726 4.252925 168 V 2.674131 4.230519 169 V 2.691911 4.389561 170 V 2.701514 4.314833 171 V 2.754756 4.306844 172 V 2.767601 4.287621 173 V 2.803431 4.638513 174 V 2.888685 4.501896 175 V 2.896744 4.660068 176 V 2.943391 4.756897 177 V 3.132739 4.935441 178 V 3.137583 4.878522 179 V 4.011887 10.923837 180 V 4.124301 10.774237 181 V 4.127720 10.127373 182 V 4.223115 10.317947 183 V 4.288356 10.231806 184 V 4.360750 10.435560 185 V 4.379878 10.329451 186 V 4.448619 10.394598 187 V 4.509004 10.502751 188 V 4.603237 10.567427 189 V 4.870934 11.529576 Total kinetic energy from orbitals= 4.958692671425D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C9H12O2|LLT15|17-Oc t-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,-0.7853769311,-0.7058950291,1.529135875|C,-0.7852576221,0.705547700 9,1.5292573034|C,-1.1077014945,1.3663395786,0.3581704446|C,-1.10798754 2,-1.3664487769,0.3579704616|H,-0.3187001663,-1.2456269432,2.349283516 6|H,-0.3184802601,1.2450590899,2.3494922584|H,-0.9701829019,2.44527428 9,0.3057317639|H,-0.9706096249,-2.4453903151,0.3053158803|C,-2.1156230 496,-0.77871129,-0.6081189256|H,-1.9443370199,-1.1715647803,-1.6193742 977|H,-3.1129710065,-1.1397040573,-0.3214538981|C,-2.1155181726,0.7789 537943,-0.6079508066|H,-3.1127840808,1.1400248275,-0.3211030632|H,-1.9 442743183,1.1719922849,-1.6191405027|C,2.5788502267,0.000010431,0.1736 314004|H,3.4677487627,0.0000474956,-0.4819926367|H,2.877123653,-0.0000 523086,1.2257358082|O,1.7806175321,-1.1440252799,-0.0944832956|O,1.780 5996378,1.1440743244,-0.0943338595|C,0.7166639455,-0.691635939,-0.8712 537807|H,0.3885846559,-1.346157759,-1.6671107425|C,0.716606829,0.69175 71462,-0.8711196451|H,0.388578948,1.3463385162,-1.6669552584||Version= EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.327e-009|RMSF=2.337e -006|Dipole=-0.0623729,-0.0000131,-0.4248626|Quadrupole=0.4503347,-1.7 1111,1.2607754,-0.0001305,2.1263545,-0.0001605|PG=C01 [X(C9H12O2)]||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 31 minutes 48.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 13:32:26 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7853769311,-0.7058950291,1.529135875 C,0,-0.7852576221,0.7055477009,1.5292573034 C,0,-1.1077014945,1.3663395786,0.3581704446 C,0,-1.107987542,-1.3664487769,0.3579704616 H,0,-0.3187001663,-1.2456269432,2.3492835166 H,0,-0.3184802601,1.2450590899,2.3494922584 H,0,-0.9701829019,2.445274289,0.3057317639 H,0,-0.9706096249,-2.4453903151,0.3053158803 C,0,-2.1156230496,-0.77871129,-0.6081189256 H,0,-1.9443370199,-1.1715647803,-1.6193742977 H,0,-3.1129710065,-1.1397040573,-0.3214538981 C,0,-2.1155181726,0.7789537943,-0.6079508066 H,0,-3.1127840808,1.1400248275,-0.3211030632 H,0,-1.9442743183,1.1719922849,-1.6191405027 C,0,2.5788502267,0.000010431,0.1736314004 H,0,3.4677487627,0.0000474956,-0.4819926367 H,0,2.877123653,-0.0000523086,1.2257358082 O,0,1.7806175321,-1.1440252799,-0.0944832956 O,0,1.7805996378,1.1440743244,-0.0943338595 C,0,0.7166639455,-0.691635939,-0.8712537807 H,0,0.3885846559,-1.346157759,-1.6671107425 C,0,0.716606829,0.6917571462,-0.8711196451 H,0,0.388578948,1.3463385162,-1.6669552584 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,22) 2.3009 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,20) 2.3012 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1045 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0936 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.3928 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.3929 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0814 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3834 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5417 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7619 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.131 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5406 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7619 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.1312 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.001 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.6669 calculate D2E/DX2 analytically ! ! A9 A(2,3,22) 97.3242 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.9485 calculate D2E/DX2 analytically ! ! A11 A(7,3,22) 99.4758 calculate D2E/DX2 analytically ! ! A12 A(12,3,22) 94.1908 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.0024 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.669 calculate D2E/DX2 analytically ! ! A15 A(1,4,20) 97.3162 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.949 calculate D2E/DX2 analytically ! ! A17 A(8,4,20) 99.4792 calculate D2E/DX2 analytically ! ! A18 A(9,4,20) 94.1861 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 110.1653 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 108.0578 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8256 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3235 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9636 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1832 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8252 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 108.0576 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 110.1656 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1835 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.963 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3241 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 110.5832 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 109.8903 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.8914 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 109.5609 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 109.5605 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 107.2925 calculate D2E/DX2 analytically ! ! A37 A(15,18,20) 105.8383 calculate D2E/DX2 analytically ! ! A38 A(15,19,22) 105.8383 calculate D2E/DX2 analytically ! ! A39 A(4,20,18) 102.2711 calculate D2E/DX2 analytically ! ! A40 A(4,20,21) 88.5718 calculate D2E/DX2 analytically ! ! A41 A(4,20,22) 107.0469 calculate D2E/DX2 analytically ! ! A42 A(18,20,21) 116.4612 calculate D2E/DX2 analytically ! ! A43 A(18,20,22) 108.9518 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 127.2514 calculate D2E/DX2 analytically ! ! A45 A(3,22,19) 102.2687 calculate D2E/DX2 analytically ! ! A46 A(3,22,20) 107.0533 calculate D2E/DX2 analytically ! ! A47 A(3,22,23) 88.5796 calculate D2E/DX2 analytically ! ! A48 A(19,22,20) 108.9511 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 116.4597 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 127.2467 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0029 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -165.7568 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 165.7545 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0007 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 171.1518 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -33.2847 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,20) 66.021 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 5.4485 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 161.012 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,20) -99.6823 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -171.1549 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 33.2921 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,22) -66.0237 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -5.4552 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -161.0082 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,22) 99.676 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -31.547 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 89.2636 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -156.1632 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 172.1902 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -66.9993 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 47.574 calculate D2E/DX2 analytically ! ! D23 D(22,3,12,9) 69.526 calculate D2E/DX2 analytically ! ! D24 D(22,3,12,13) -169.6634 calculate D2E/DX2 analytically ! ! D25 D(22,3,12,14) -55.0902 calculate D2E/DX2 analytically ! ! D26 D(2,3,22,19) -57.3875 calculate D2E/DX2 analytically ! ! D27 D(2,3,22,20) 57.0904 calculate D2E/DX2 analytically ! ! D28 D(2,3,22,23) -174.178 calculate D2E/DX2 analytically ! ! D29 D(7,3,22,19) 63.7456 calculate D2E/DX2 analytically ! ! D30 D(7,3,22,20) 178.2236 calculate D2E/DX2 analytically ! ! D31 D(7,3,22,23) -53.0449 calculate D2E/DX2 analytically ! ! D32 D(12,3,22,19) -179.0584 calculate D2E/DX2 analytically ! ! D33 D(12,3,22,20) -64.5804 calculate D2E/DX2 analytically ! ! D34 D(12,3,22,23) 64.1511 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 156.1534 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -89.2742 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 31.5364 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -47.5733 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 66.9991 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -172.1903 calculate D2E/DX2 analytically ! ! D41 D(20,4,9,10) 55.0923 calculate D2E/DX2 analytically ! ! D42 D(20,4,9,11) 169.6648 calculate D2E/DX2 analytically ! ! D43 D(20,4,9,12) -69.5246 calculate D2E/DX2 analytically ! ! D44 D(1,4,20,18) 57.3792 calculate D2E/DX2 analytically ! ! D45 D(1,4,20,21) 174.1697 calculate D2E/DX2 analytically ! ! D46 D(1,4,20,22) -57.098 calculate D2E/DX2 analytically ! ! D47 D(8,4,20,18) -63.754 calculate D2E/DX2 analytically ! ! D48 D(8,4,20,21) 53.0364 calculate D2E/DX2 analytically ! ! D49 D(8,4,20,22) -178.2313 calculate D2E/DX2 analytically ! ! D50 D(9,4,20,18) 179.05 calculate D2E/DX2 analytically ! ! D51 D(9,4,20,21) -64.1596 calculate D2E/DX2 analytically ! ! D52 D(9,4,20,22) 64.5727 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0057 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.1605 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 124.1849 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -124.1738 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.66 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0054 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.1723 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0061 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.6485 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,20) -102.179 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,20) 136.131 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,20) 17.266 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,22) 102.181 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,22) -136.1285 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,22) -17.2633 calculate D2E/DX2 analytically ! ! D68 D(15,18,20,4) -123.7958 calculate D2E/DX2 analytically ! ! D69 D(15,18,20,21) 141.6289 calculate D2E/DX2 analytically ! ! D70 D(15,18,20,22) -10.7235 calculate D2E/DX2 analytically ! ! D71 D(15,19,22,3) 123.7946 calculate D2E/DX2 analytically ! ! D72 D(15,19,22,20) 10.7164 calculate D2E/DX2 analytically ! ! D73 D(15,19,22,23) -141.6229 calculate D2E/DX2 analytically ! ! D74 D(4,20,22,3) 0.0044 calculate D2E/DX2 analytically ! ! D75 D(4,20,22,19) 109.9019 calculate D2E/DX2 analytically ! ! D76 D(4,20,22,23) -101.571 calculate D2E/DX2 analytically ! ! D77 D(18,20,22,3) -109.893 calculate D2E/DX2 analytically ! ! D78 D(18,20,22,19) 0.0045 calculate D2E/DX2 analytically ! ! D79 D(18,20,22,23) 148.5317 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,3) 101.5662 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,19) -148.5363 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) -0.0092 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785377 -0.705895 1.529136 2 6 0 -0.785258 0.705548 1.529257 3 6 0 -1.107701 1.366340 0.358170 4 6 0 -1.107988 -1.366449 0.357970 5 1 0 -0.318700 -1.245627 2.349284 6 1 0 -0.318480 1.245059 2.349492 7 1 0 -0.970183 2.445274 0.305732 8 1 0 -0.970610 -2.445390 0.305316 9 6 0 -2.115623 -0.778711 -0.608119 10 1 0 -1.944337 -1.171565 -1.619374 11 1 0 -3.112971 -1.139704 -0.321454 12 6 0 -2.115518 0.778954 -0.607951 13 1 0 -3.112784 1.140025 -0.321103 14 1 0 -1.944274 1.171992 -1.619141 15 6 0 2.578850 0.000010 0.173631 16 1 0 3.467749 0.000047 -0.481993 17 1 0 2.877124 -0.000052 1.225736 18 8 0 1.780618 -1.144025 -0.094483 19 8 0 1.780600 1.144074 -0.094334 20 6 0 0.716664 -0.691636 -0.871254 21 1 0 0.388585 -1.346158 -1.667111 22 6 0 0.716607 0.691757 -0.871120 23 1 0 0.388579 1.346339 -1.666955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411443 0.000000 3 C 2.401918 1.382773 0.000000 4 C 1.382764 2.401924 2.732788 0.000000 5 H 1.087079 2.167303 3.377784 2.145437 0.000000 6 H 2.167302 1.087078 2.145447 3.377788 2.490686 7 H 3.385371 2.134915 1.088927 3.814571 4.268874 8 H 2.134922 3.385380 3.814561 1.088926 2.458093 9 C 2.518475 2.922546 2.559466 1.514626 3.491872 10 H 3.387204 3.844593 3.324395 2.155772 4.289339 11 H 3.005090 3.499762 3.280739 2.129082 3.866783 12 C 2.922532 2.518460 1.514631 2.559468 4.009079 13 H 3.499661 3.004993 2.129081 3.280665 4.541938 14 H 3.844626 3.387226 2.155779 3.324459 4.922983 15 C 3.695094 3.694960 3.935934 3.936237 3.831563 16 H 4.757318 4.757197 4.848440 4.848733 4.889277 17 H 3.742215 3.742063 4.300992 4.301298 3.609308 18 O 3.067968 3.555442 3.853468 2.932273 3.223268 19 O 3.555598 3.067895 2.931970 3.853731 4.011109 20 C 2.831643 3.157585 3.012483 2.301243 3.427936 21 H 3.464695 3.975446 3.701118 2.518153 4.079434 22 C 3.157628 2.831536 2.300938 3.012643 3.898245 23 H 3.975529 3.464719 2.518013 3.701250 4.832050 6 7 8 9 10 6 H 0.000000 7 H 2.458087 0.000000 8 H 4.268881 4.890665 0.000000 9 C 4.009094 3.541361 2.218837 0.000000 10 H 4.922945 4.211477 2.505037 1.098322 0.000000 11 H 4.542051 4.223384 2.585995 1.098725 1.746802 12 C 3.491858 2.218836 3.541365 1.557665 2.203816 13 H 3.866684 2.585989 4.223330 2.181343 2.897279 14 H 4.289358 2.505042 4.211533 2.203808 2.343557 15 C 3.831324 4.311891 4.312307 4.822408 5.004666 16 H 4.889058 5.127853 5.128260 5.638831 5.653051 17 H 3.609019 4.650570 4.651011 5.375579 5.719578 18 O 4.010854 4.539840 3.069632 3.946893 4.025088 19 O 3.223138 3.069198 4.540168 4.375115 4.643607 20 C 3.898143 3.751127 2.703121 2.845817 2.805520 21 H 4.831919 4.484787 2.635562 2.777502 2.339933 22 C 3.427811 2.702788 3.751319 3.202026 3.333538 23 H 4.079466 2.635410 4.484914 3.450797 3.432870 11 12 13 14 15 11 H 0.000000 12 C 2.181339 0.000000 13 H 2.279729 1.098723 0.000000 14 H 2.897203 1.098321 1.746808 0.000000 15 C 5.825881 4.822315 5.825727 5.004621 0.000000 16 H 6.680620 5.638744 6.680482 5.653013 1.104529 17 H 6.290774 5.375475 6.290587 5.719518 1.093568 18 O 4.898851 4.375085 5.404963 4.643634 1.420521 19 O 5.405022 3.946752 4.898637 4.024985 1.420525 20 C 3.894759 3.202065 4.280458 3.333622 2.244526 21 H 3.756901 3.450862 4.500269 3.433018 3.161924 22 C 4.280426 2.845662 3.894573 2.805432 2.244542 23 H 4.500182 2.777394 3.756784 2.339848 3.161906 16 17 18 19 20 16 H 0.000000 17 H 1.806979 0.000000 18 O 2.074965 2.062517 0.000000 19 O 2.074982 2.062517 2.288100 0.000000 20 C 2.863288 3.089213 1.392848 2.259512 0.000000 21 H 3.563429 4.046404 2.109922 3.257697 1.081399 22 C 2.863331 3.089213 2.259509 1.392863 1.383393 23 H 3.563414 4.046392 3.257660 2.109922 2.212266 21 22 23 21 H 0.000000 22 C 2.212306 0.000000 23 H 2.692496 1.081403 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813939 0.705904 1.466699 2 6 0 0.813785 -0.705538 1.466853 3 6 0 1.102719 -1.366363 0.287069 4 6 0 1.103075 1.366426 0.286805 5 1 0 0.370830 1.245666 2.299797 6 1 0 0.370547 -1.245020 2.300063 7 1 0 0.963733 -2.445294 0.238592 8 1 0 0.964283 2.445370 0.238063 9 6 0 2.082765 0.778641 -0.707584 10 1 0 1.882753 1.171479 -1.713558 11 1 0 3.087884 1.139611 -0.449453 12 6 0 2.082622 -0.779024 -0.707381 13 1 0 3.087644 -1.140118 -0.449051 14 1 0 1.882632 -1.172078 -1.713274 15 6 0 -2.587555 0.000067 0.207594 16 1 0 -3.494769 0.000042 -0.422443 17 1 0 -2.855737 0.000159 1.267768 18 8 0 -1.797253 1.144075 -0.083174 19 8 0 -1.797294 -1.144025 -0.082979 20 6 0 -0.755871 0.691640 -0.889929 21 1 0 -0.450577 1.346137 -1.694822 22 6 0 -0.755848 -0.691753 -0.889768 23 1 0 -0.450642 -1.346359 -1.694611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533930 0.9990055 0.9273940 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.538122581564 1.333965754029 2.771659436355 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.538122581564 1.333965754029 2.771659436355 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.538122581564 1.333965754029 2.771659436355 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.538122581564 1.333965754029 2.771659436355 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.537829927941 -1.333274445349 2.771949941105 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 1.537829927941 -1.333274445349 2.771949941105 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 1.537829927941 -1.333274445349 2.771949941105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.537829927941 -1.333274445349 2.771949941105 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.083837495730 -2.582050966951 0.542482608047 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.083837495730 -2.582050966951 0.542482608047 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.083837495730 -2.582050966951 0.542482608047 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.083837495730 -2.582050966951 0.542482608047 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.084509991220 2.582170578244 0.541983524471 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.084509991220 2.582170578244 0.541983524471 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.084509991220 2.582170578244 0.541983524471 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.084509991220 2.582170578244 0.541983524471 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.700767088397 2.353966724373 4.345985835622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.700767088397 2.353966724373 4.345985835622 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.700232664977 -2.352747738808 4.346488519649 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.700232664977 -2.352747738808 4.346488519649 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.821191202919 -4.620936695937 0.450872711453 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.821191202919 -4.620936695937 0.450872711453 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.822230666434 4.621079969841 0.449874586321 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.822230666434 4.621079969841 0.449874586321 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.935855749678 1.471417906557 -1.337139572010 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.935855749678 1.471417906557 -1.337139572010 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.935855749678 1.471417906557 -1.337139572010 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.935855749678 1.471417906557 -1.337139572010 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.557886707640 2.213774882604 -3.238154425444 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.557886707640 2.213774882604 -3.238154425444 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.835255846484 2.153552809415 -0.849343612498 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.835255846484 2.153552809415 -0.849343612498 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.935585223182 -1.472142495849 -1.336755979831 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.935585223182 -1.472142495849 -1.336755979831 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.935585223182 -1.472142495849 -1.336755979831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.935585223182 -1.472142495849 -1.336755979831 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.834802404255 -2.154510414525 -0.848582472561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.834802404255 -2.154510414525 -0.848582472561 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.557658281059 -2.214906132869 -3.237618582326 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.557658281059 -2.214906132869 -3.237618582326 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.889770997154 0.000126856937 0.392295027990 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.889770997154 0.000126856937 0.392295027990 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.889770997154 0.000126856937 0.392295027990 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.889770997154 0.000126856937 0.392295027990 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -6.604157246863 0.000079842798 -0.798301436200 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -6.604157246863 0.000079842798 -0.798301436200 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 -5.396561122550 0.000300537212 2.395733842326 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 -5.396561122550 0.000300537212 2.395733842326 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 -3.396315112957 2.161988433666 -0.157177006531 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 O18 Shell 50 SP 3 bf 127 - 130 -3.396315112957 2.161988433666 -0.157177006531 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 O18 Shell 51 SP 1 bf 131 - 134 -3.396315112957 2.161988433666 -0.157177006531 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 -3.396315112957 2.161988433666 -0.157177006531 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396392938021 -2.161893176147 -0.156807002310 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.396392938021 -2.161893176147 -0.156807002310 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.396392938021 -2.161893176147 -0.156807002310 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396392938021 -2.161893176147 -0.156807002310 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -1.428388424351 1.307010737148 -1.681721337573 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 C20 Shell 58 SP 3 bf 157 - 160 -1.428388424351 1.307010737148 -1.681721337573 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 C20 Shell 59 SP 1 bf 161 - 164 -1.428388424351 1.307010737148 -1.681721337573 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -1.428388424351 1.307010737148 -1.681721337573 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -0.851467851952 2.543830559806 -3.202749031505 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -0.851467851952 2.543830559806 -3.202749031505 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -1.428345666390 -1.307223324508 -1.681417413904 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 C22 Shell 64 SP 3 bf 174 - 177 -1.428345666390 -1.307223324508 -1.681417413904 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 C22 Shell 65 SP 1 bf 178 - 181 -1.428345666390 -1.307223324508 -1.681417413904 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -1.428345666390 -1.307223324508 -1.681417413904 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.851589521489 -2.544250005604 -3.202351272011 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 -0.851589521489 -2.544250005604 -3.202351272011 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 649.1392514496 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586542 A.U. after 1 cycles NFock= 1 Conv=0.41D-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= 1.28D+02 6.58D+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= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 9.79D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.45D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13057 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48733 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57018 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68027 0.69178 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98562 1.01135 Alpha virt. eigenvalues -- 1.05340 1.07610 1.12042 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14809 1.19960 1.20299 1.25152 1.28992 Alpha virt. eigenvalues -- 1.31432 1.32930 1.39993 1.41505 1.44139 Alpha virt. eigenvalues -- 1.46296 1.48673 1.53313 1.56383 1.58419 Alpha virt. eigenvalues -- 1.62899 1.64401 1.67986 1.73244 1.74687 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85799 1.87090 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94415 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02323 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09877 2.11355 2.18124 2.18373 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27960 2.31626 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41458 2.44861 2.45988 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51087 2.55043 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80343 2.88869 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01189 4.12430 4.12772 Alpha virt. eigenvalues -- 4.22311 4.28836 4.36075 4.37988 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00008 -0.00003 -0.00003 -0.00021 0.00032 3 2PX -0.00007 -0.00001 0.00004 0.00009 -0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 0.00002 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00087 0.00042 0.00056 0.00021 -0.00042 7 3PX 0.00010 -0.00003 -0.00004 -0.00015 0.00041 8 3PY 0.00026 -0.00012 0.00012 -0.00018 0.00110 9 3PZ 0.00032 -0.00009 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00003 -0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 18 2PX 0.00002 -0.00007 0.00004 0.00009 0.00005 19 2PY 0.00000 -0.00001 -0.00001 -0.00005 0.00002 20 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 21 3S 0.00077 -0.00058 0.00056 0.00021 0.00042 22 3PX -0.00007 0.00007 -0.00004 -0.00015 -0.00041 23 3PY 0.00023 -0.00017 -0.00012 0.00018 0.00110 24 3PZ -0.00023 0.00024 -0.00013 -0.00010 0.00054 25 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 26 4YY -0.00002 0.00005 -0.00001 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-0.00004 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00006 -0.00004 0.00000 0.00000 0.00000 184 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 188 23 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 189 2S -0.00032 0.00033 0.00001 0.00001 0.00022 171 172 173 174 175 171 21 H 1S 0.21512 172 2S 0.10465 0.14252 173 22 C 1S 0.00000 0.00025 2.05261 174 2S -0.00021 -0.00404 -0.01388 0.33256 175 2PX -0.00002 -0.00034 0.00000 0.00000 0.35370 176 2PY -0.00048 -0.00663 0.00000 0.00000 0.00000 177 2PZ 0.00001 -0.00022 0.00000 0.00000 0.00000 178 3S -0.00438 -0.01600 -0.03169 0.22153 0.00000 179 3PX -0.00015 -0.00044 0.00000 0.00000 0.10356 180 3PY -0.00396 -0.00968 0.00000 0.00000 0.00000 181 3PZ 0.00001 0.00022 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00021 -0.00098 -0.00823 0.00000 183 4YY 0.00001 -0.00032 -0.00136 -0.00089 0.00000 184 4ZZ 0.00001 0.00033 -0.00119 -0.00395 0.00000 185 4XY 0.00001 0.00001 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4YZ 0.00004 0.00022 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00011 -0.00228 0.03690 0.00793 189 2S -0.00011 -0.00002 -0.00156 0.01878 0.00288 176 177 178 179 180 176 2PY 0.42805 177 2PZ 0.00000 0.37250 178 3S 0.00000 0.00000 0.29973 179 3PX 0.00000 0.00000 0.00000 0.12472 180 3PY 0.06761 0.00000 0.00000 0.00000 0.05430 181 3PZ 0.00000 0.08662 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00569 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00013 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00315 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.03848 0.05131 0.05109 0.00330 0.01136 189 2S 0.02290 0.03190 0.03020 -0.00079 0.00772 181 182 183 184 185 181 3PZ 0.08174 182 4XX 0.00000 0.00257 183 4YY 0.00000 -0.00022 0.00122 184 4ZZ 0.00000 -0.00017 -0.00012 0.00177 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00157 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02349 -0.00138 -0.00041 0.00209 0.00064 189 2S 0.02377 -0.00261 -0.00056 0.00337 0.00014 186 187 188 189 186 4XZ 0.00159 187 4YZ 0.00000 0.00181 188 23 H 1S 0.00044 0.00359 0.21513 189 2S 0.00008 0.00064 0.10465 0.14253 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60694 4 2PY 0.74878 5 2PZ 0.72131 6 3S 0.49775 7 3PX 0.40284 8 3PY 0.20002 9 3PZ 0.21531 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70787 18 2PX 0.60695 19 2PY 0.74877 20 2PZ 0.72130 21 3S 0.49776 22 3PX 0.40284 23 3PY 0.20002 24 3PZ 0.21531 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00313 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58679 37 3PX 0.33971 38 3PY 0.24544 39 3PZ 0.24616 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60224 49 2PY 0.72573 50 2PZ 0.69720 51 3S 0.58677 52 3PX 0.33976 53 3PY 0.24541 54 3PZ 0.24615 55 4XX -0.01607 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 H 1S 0.53326 62 2S 0.34345 63 6 H 1S 0.53326 64 2S 0.34345 65 7 H 1S 0.53316 66 2S 0.34211 67 8 H 1S 0.53316 68 2S 0.34212 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70887 72 2PY 0.68425 73 2PZ 0.71024 74 3S 0.58577 75 3PX 0.31164 76 3PY 0.27241 77 3PZ 0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00713 82 4XZ 0.00535 83 4YZ 0.00752 84 10 H 1S 0.53342 85 2S 0.33924 86 11 H 1S 0.52925 87 2S 0.32172 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70886 91 2PY 0.68425 92 2PZ 0.71024 93 3S 0.58577 94 3PX 0.31162 95 3PY 0.27243 96 3PZ 0.30474 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00462 100 4XY 0.00713 101 4XZ 0.00536 102 4YZ 0.00752 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67633 110 2PY 0.53364 111 2PZ 0.77482 112 3S 0.44897 113 3PX 0.18880 114 3PY 0.10122 115 3PZ 0.28844 116 4XX 0.00762 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01632 121 4YZ 0.01270 122 16 H 1S 0.54065 123 2S 0.33333 124 17 H 1S 0.54105 125 2S 0.30637 126 18 O 1S 1.99235 127 2S 0.89849 128 2PX 0.90461 129 2PY 0.96625 130 2PZ 1.04403 131 3S 1.01130 132 3PX 0.48633 133 3PY 0.56110 134 3PZ 0.60066 135 4XX 0.00299 136 4YY -0.00142 137 4ZZ -0.00756 138 4XY 0.00877 139 4XZ 0.00462 140 4YZ 0.00584 141 19 O 1S 1.99235 142 2S 0.89848 143 2PX 0.90461 144 2PY 0.96623 145 2PZ 1.04405 146 3S 1.01131 147 3PX 0.48632 148 3PY 0.56109 149 3PZ 0.60068 150 4XX 0.00299 151 4YY -0.00141 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00583 156 20 C 1S 1.99220 157 2S 0.70368 158 2PX 0.60645 159 2PY 0.75457 160 2PZ 0.64392 161 3S 0.48904 162 3PX 0.27372 163 3PY 0.17606 164 3PZ 0.24781 165 4XX -0.00674 166 4YY 0.00492 167 4ZZ -0.00147 168 4XY 0.01212 169 4XZ 0.01183 170 4YZ 0.01347 171 21 H 1S 0.52886 172 2S 0.31106 173 22 C 1S 1.99220 174 2S 0.70368 175 2PX 0.60644 176 2PY 0.75458 177 2PZ 0.64391 178 3S 0.48906 179 3PX 0.27371 180 3PY 0.17608 181 3PZ 0.24781 182 4XX -0.00673 183 4YY 0.00492 184 4ZZ -0.00147 185 4XY 0.01211 186 4XZ 0.01183 187 4YZ 0.01347 188 23 H 1S 0.52886 189 2S 0.31107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863713 0.513823 -0.040451 0.567587 0.366953 -0.050069 2 C 0.513823 4.863777 0.567559 -0.040455 -0.050071 0.366954 3 C -0.040451 0.567559 4.996765 -0.023077 0.005863 -0.049077 4 C 0.567587 -0.040455 -0.023077 4.996723 -0.049077 0.005863 5 H 0.366953 -0.050071 0.005863 -0.049077 0.612038 -0.007056 6 H -0.050069 0.366954 -0.049077 0.005863 -0.007056 0.612035 7 H 0.007059 -0.038390 0.361728 0.000197 -0.000146 -0.007911 8 H -0.038390 0.007059 0.000197 0.361728 -0.007911 -0.000146 9 C -0.024798 -0.030119 -0.035090 0.371246 0.005622 -0.000116 10 H 0.003489 0.000899 0.001628 -0.037707 -0.000185 0.000016 11 H -0.005806 0.001827 0.002206 -0.034292 -0.000064 -0.000002 12 C -0.030117 -0.024796 0.371229 -0.035093 -0.000116 0.005622 13 H 0.001828 -0.005808 -0.034287 0.002205 -0.000002 -0.000064 14 H 0.000899 0.003490 -0.037709 0.001630 0.000016 -0.000185 15 C 0.002092 0.002093 0.001062 0.001061 0.000109 0.000109 16 H 0.000173 0.000173 -0.000104 -0.000104 0.000002 0.000002 17 H -0.000027 -0.000027 0.000223 0.000223 0.000088 0.000088 18 O 0.001626 0.002495 -0.000064 -0.020428 0.000454 -0.000013 19 O 0.002492 0.001626 -0.020442 -0.000063 -0.000013 0.000455 20 C -0.014262 -0.027139 -0.005097 0.108648 0.000047 0.000247 21 H -0.000243 0.001155 0.001566 -0.025380 -0.000105 0.000012 22 C -0.027127 -0.014282 0.108676 -0.005092 0.000247 0.000047 23 H 0.001155 -0.000241 -0.025393 0.001566 0.000012 -0.000105 7 8 9 10 11 12 1 C 0.007059 -0.038390 -0.024798 0.003489 -0.005806 -0.030117 2 C -0.038390 0.007059 -0.030119 0.000899 0.001827 -0.024796 3 C 0.361728 0.000197 -0.035090 0.001628 0.002206 0.371229 4 C 0.000197 0.361728 0.371246 -0.037707 -0.034292 -0.035093 5 H -0.000146 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 6 H -0.007911 -0.000146 -0.000116 0.000016 -0.000002 0.005622 7 H 0.610154 -0.000003 0.005215 -0.000165 -0.000109 -0.053191 8 H -0.000003 0.610157 -0.053193 -0.001212 -0.000542 0.005215 9 C 0.005215 -0.053193 5.075082 0.356908 0.368646 0.329141 10 H -0.000165 -0.001212 0.356908 0.625246 -0.043451 -0.028742 11 H -0.000109 -0.000542 0.368646 -0.043451 0.601472 -0.035156 12 C -0.053191 0.005215 0.329141 -0.028742 -0.035156 5.075109 13 H -0.000542 -0.000109 -0.035154 0.004711 -0.010680 0.368642 14 H -0.001211 -0.000165 -0.028744 -0.011486 0.004711 0.356908 15 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 16 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 17 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 18 O -0.000014 0.000694 0.000366 0.000142 -0.000024 0.000172 19 O 0.000695 -0.000014 0.000172 -0.000004 -0.000001 0.000367 20 C 0.000945 -0.008922 -0.016318 -0.005288 0.002106 -0.008678 21 H -0.000045 0.000008 -0.002066 0.007913 -0.000275 0.000178 22 C -0.008929 0.000944 -0.008675 0.000463 0.000388 -0.016339 23 H 0.000006 -0.000045 0.000177 -0.000511 0.000014 -0.002066 13 14 15 16 17 18 1 C 0.001828 0.000899 0.002092 0.000173 -0.000027 0.001626 2 C -0.005808 0.003490 0.002093 0.000173 -0.000027 0.002495 3 C -0.034287 -0.037709 0.001062 -0.000104 0.000223 -0.000064 4 C 0.002205 0.001630 0.001061 -0.000104 0.000223 -0.020428 5 H -0.000002 0.000016 0.000109 0.000002 0.000088 0.000454 6 H -0.000064 -0.000185 0.000109 0.000002 0.000088 -0.000013 7 H -0.000542 -0.001211 -0.000074 0.000000 0.000003 -0.000014 8 H -0.000109 -0.000165 -0.000074 0.000000 0.000003 0.000694 9 C -0.035154 -0.028744 0.000003 0.000003 -0.000003 0.000366 10 H 0.004711 -0.011486 -0.000011 0.000001 -0.000001 0.000142 11 H -0.010680 0.004711 0.000000 0.000000 0.000000 -0.000024 12 C 0.368642 0.356908 0.000003 0.000003 -0.000003 0.000172 13 H 0.601468 -0.043448 0.000000 0.000000 0.000000 -0.000001 14 H -0.043448 0.625245 -0.000011 0.000001 -0.000001 -0.000004 15 C 0.000000 -0.000011 4.653391 0.344924 0.370048 0.265672 16 H 0.000000 0.000001 0.344924 0.685950 -0.067651 -0.050470 17 H 0.000000 -0.000001 0.370048 -0.067651 0.603084 -0.034082 18 O -0.000001 -0.000004 0.265672 -0.050470 -0.034082 8.198830 19 O -0.000024 0.000142 0.265674 -0.050469 -0.034084 -0.046014 20 C 0.000388 0.000463 -0.062513 0.005053 0.005086 0.232665 21 H 0.000014 -0.000511 0.005512 0.000721 -0.000316 -0.034867 22 C 0.002107 -0.005288 -0.062515 0.005054 0.005085 -0.040897 23 H -0.000275 0.007915 0.005511 0.000721 -0.000316 0.002095 19 20 21 22 23 1 C 0.002492 -0.014262 -0.000243 -0.027127 0.001155 2 C 0.001626 -0.027139 0.001155 -0.014282 -0.000241 3 C -0.020442 -0.005097 0.001566 0.108676 -0.025393 4 C -0.000063 0.108648 -0.025380 -0.005092 0.001566 5 H -0.000013 0.000047 -0.000105 0.000247 0.000012 6 H 0.000455 0.000247 0.000012 0.000047 -0.000105 7 H 0.000695 0.000945 -0.000045 -0.008929 0.000006 8 H -0.000014 -0.008922 0.000008 0.000944 -0.000045 9 C 0.000172 -0.016318 -0.002066 -0.008675 0.000177 10 H -0.000004 -0.005288 0.007913 0.000463 -0.000511 11 H -0.000001 0.002106 -0.000275 0.000388 0.000014 12 C 0.000367 -0.008678 0.000178 -0.016339 -0.002066 13 H -0.000024 0.000388 0.000014 0.002107 -0.000275 14 H 0.000142 0.000463 -0.000511 -0.005288 0.007915 15 C 0.265674 -0.062513 0.005512 -0.062515 0.005511 16 H -0.050469 0.005053 0.000721 0.005054 0.000721 17 H -0.034084 0.005086 -0.000316 0.005085 -0.000316 18 O -0.046014 0.232665 -0.034867 -0.040897 0.002095 19 O 8.198871 -0.040897 0.002095 0.232654 -0.034867 20 C -0.040897 4.925771 0.363414 0.511405 -0.045548 21 H 0.002095 0.363414 0.566936 -0.045550 -0.000242 22 C 0.232654 0.511405 -0.045550 4.925809 0.363409 23 H -0.034867 -0.045548 -0.000242 0.363409 0.566955 Mulliken charges: 1 1 C -0.101598 2 C -0.101603 3 C -0.147911 4 C -0.147907 5 H 0.123297 6 H 0.123297 7 H 0.124728 8 H 0.124722 9 C -0.278305 10 H 0.127346 11 H 0.149030 12 C -0.278291 13 H 0.149029 14 H 0.127344 15 C 0.207931 16 H 0.126018 17 H 0.152579 18 O -0.478335 19 O -0.478351 20 C 0.078425 21 H 0.160076 22 C 0.078408 23 H 0.160072 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021700 2 C 0.021693 3 C -0.023183 4 C -0.023185 9 C -0.001929 12 C -0.001918 15 C 0.486528 18 O -0.478335 19 O -0.478351 20 C 0.238501 22 C 0.238480 APT charges: 1 1 C -0.068014 2 C -0.068110 3 C 0.096398 4 C 0.096350 5 H 0.007983 6 H 0.007986 7 H -0.023340 8 H -0.023349 9 C 0.094280 10 H -0.045911 11 H -0.051913 12 C 0.094283 13 H -0.051914 14 H -0.045914 15 C 0.812953 16 H -0.128395 17 H -0.052754 18 O -0.647179 19 O -0.647151 20 C 0.311580 21 H 0.010288 22 C 0.311549 23 H 0.010294 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060031 2 C -0.060124 3 C 0.073058 4 C 0.073002 9 C -0.003544 12 C -0.003545 15 C 0.631804 18 O -0.647179 19 O -0.647151 20 C 0.321868 22 C 0.321843 Electronic spatial extent (au): = 1485.2128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5578 YY= -66.3030 ZZ= -62.1438 XY= -0.0003 XZ= -2.8243 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8578 XY= -0.0003 XZ= -2.8243 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7727 YYY= -0.0001 ZZZ= -0.9011 XYY= 4.0791 XXY= 0.0012 XXZ= 0.4492 XZZ= -11.0198 YZZ= 0.0014 YYZ= -2.8068 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9399 YYYY= -453.5200 ZZZZ= -374.8290 XXXY= -0.0063 XXXZ= -18.8645 YYYX= 0.0023 YYYZ= 0.0002 ZZZX= -10.3926 ZZZY= -0.0003 XXYY= -281.2326 XXZZ= -255.2380 YYZZ= -134.5026 XXYZ= 0.0001 YYXZ= -1.1863 ZZXY= 0.0001 N-N= 6.491392514496D+02 E-N=-2.463386151897D+03 KE= 4.958692677233D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168155 29.026260 2 O -19.168145 29.026359 3 O -10.286023 15.888299 4 O -10.237378 15.880865 5 O -10.236770 15.892189 6 O -10.185786 15.881677 7 O -10.185616 15.887773 8 O -10.184998 15.891294 9 O -10.184983 15.885118 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102114 2.290476 13 O -1.006409 2.783786 14 O -0.830583 1.393771 15 O -0.761102 1.732929 16 O -0.735992 1.473515 17 O -0.729960 1.511907 18 O -0.641463 1.871433 19 O -0.607855 1.696795 20 O -0.606735 1.505101 21 O -0.585295 1.405900 22 O -0.528813 1.344187 23 O -0.500668 1.235651 24 O -0.494694 0.988526 25 O -0.470846 1.372454 26 O -0.453098 1.129802 27 O -0.451443 1.558032 28 O -0.439878 1.455798 29 O -0.408474 1.373774 30 O -0.397521 1.222870 31 O -0.388484 1.335318 32 O -0.379534 1.737953 33 O -0.362679 1.577300 34 O -0.351210 2.030484 35 O -0.345828 1.372131 36 O -0.328506 2.080231 37 O -0.322523 1.474510 38 O -0.317250 1.376140 39 O -0.274656 1.485601 40 O -0.196482 1.364394 41 O -0.190510 1.731331 42 V -0.004622 1.485923 43 V 0.015434 1.609533 44 V 0.080999 0.915246 45 V 0.109303 1.687686 46 V 0.112672 1.183790 47 V 0.119654 0.934093 48 V 0.130574 1.027744 49 V 0.133831 1.168549 50 V 0.145660 1.769773 51 V 0.154507 1.476318 52 V 0.169646 1.340481 53 V 0.171651 1.166036 54 V 0.175192 1.480725 55 V 0.180022 1.673965 56 V 0.197238 1.279975 57 V 0.202997 1.210217 58 V 0.212507 2.247309 59 V 0.242896 1.377305 60 V 0.243184 1.426433 61 V 0.247893 1.298386 62 V 0.305770 1.659873 63 V 0.317431 1.461567 64 V 0.328676 1.784423 65 V 0.375847 2.420468 66 V 0.435523 1.974822 67 V 0.470779 1.836042 68 V 0.482678 1.849553 69 V 0.487326 1.723854 70 V 0.505730 1.943526 71 V 0.530411 2.089426 72 V 0.534096 2.108500 73 V 0.546822 2.682788 74 V 0.570176 2.010541 75 V 0.573647 2.105279 76 V 0.582490 1.892960 77 V 0.582916 2.333033 78 V 0.605972 2.037464 79 V 0.626451 1.941510 80 V 0.646688 2.544731 81 V 0.651718 2.585700 82 V 0.680275 2.396417 83 V 0.691782 2.207477 84 V 0.725480 2.419970 85 V 0.738154 2.502931 86 V 0.747090 2.102277 87 V 0.763050 2.595359 88 V 0.804863 2.690005 89 V 0.813013 2.493189 90 V 0.824737 2.636244 91 V 0.835674 2.550272 92 V 0.847811 2.543810 93 V 0.849115 2.717523 94 V 0.859111 2.467635 95 V 0.866604 2.758912 96 V 0.882296 2.477145 97 V 0.888050 2.763385 98 V 0.891084 2.716589 99 V 0.897247 2.420953 100 V 0.904023 2.640372 101 V 0.919494 2.645881 102 V 0.950552 2.581746 103 V 0.962273 2.723115 104 V 0.973368 2.502561 105 V 0.985615 2.702080 106 V 1.011348 2.626781 107 V 1.053405 2.444167 108 V 1.076100 2.863460 109 V 1.120423 2.670121 110 V 1.129662 2.448828 111 V 1.140310 2.491388 112 V 1.148092 2.912590 113 V 1.199603 2.731485 114 V 1.202990 2.410128 115 V 1.251518 2.443023 116 V 1.289919 2.613726 117 V 1.314322 3.088812 118 V 1.329300 2.513646 119 V 1.399929 2.550967 120 V 1.415048 2.593793 121 V 1.441393 2.613811 122 V 1.462958 2.614704 123 V 1.486726 2.665654 124 V 1.533133 2.751231 125 V 1.563835 2.815498 126 V 1.584190 2.784738 127 V 1.628986 2.826470 128 V 1.644014 2.794650 129 V 1.679863 2.875119 130 V 1.732437 2.883873 131 V 1.746866 2.873385 132 V 1.759801 3.108702 133 V 1.792145 3.008167 134 V 1.857986 3.081146 135 V 1.870896 3.167613 136 V 1.893816 3.375226 137 V 1.898632 3.266052 138 V 1.944155 3.272853 139 V 1.961293 3.454099 140 V 1.963138 3.439855 141 V 1.988872 3.731341 142 V 2.013160 3.677590 143 V 2.015458 3.676259 144 V 2.023229 3.500430 145 V 2.059242 3.569060 146 V 2.077807 3.498447 147 V 2.098769 3.469644 148 V 2.113553 3.535423 149 V 2.181241 3.674434 150 V 2.183727 3.631577 151 V 2.237834 3.551371 152 V 2.261885 3.625854 153 V 2.278210 3.580886 154 V 2.279605 3.533948 155 V 2.316263 3.724422 156 V 2.318615 3.591509 157 V 2.372381 3.754089 158 V 2.414583 3.847196 159 V 2.448612 3.809404 160 V 2.459885 3.794936 161 V 2.464069 3.874403 162 V 2.482322 3.840182 163 V 2.510874 4.035244 164 V 2.550426 3.953428 165 V 2.590758 4.382874 166 V 2.633654 4.414793 167 V 2.648726 4.252925 168 V 2.674131 4.230519 169 V 2.691911 4.389561 170 V 2.701514 4.314833 171 V 2.754756 4.306844 172 V 2.767601 4.287621 173 V 2.803431 4.638513 174 V 2.888685 4.501896 175 V 2.896744 4.660068 176 V 2.943391 4.756897 177 V 3.132739 4.935442 178 V 3.137583 4.878521 179 V 4.011887 10.923837 180 V 4.124301 10.774237 181 V 4.127720 10.127373 182 V 4.223115 10.317947 183 V 4.288356 10.231807 184 V 4.360750 10.435560 185 V 4.379878 10.329451 186 V 4.448619 10.394598 187 V 4.509004 10.502751 188 V 4.603237 10.567427 189 V 4.870934 11.529576 Total kinetic energy from orbitals= 4.958692677233D+02 Exact polarizability: 113.357 0.001 96.188 1.771 0.000 95.222 Approx polarizability: 162.479 0.004 176.002 16.893 -0.005 166.124 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 --- -520.8707 -6.3740 -4.6615 -4.6124 -0.0010 -0.0009 Low frequencies --- -0.0007 65.8702 111.0608 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1858613 6.7634227 5.4597692 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 -- -520.8707 65.8595 111.0601 Red. masses -- 7.0572 3.4202 2.2870 Frc consts -- 1.1281 0.0087 0.0166 IR Inten -- 0.5115 0.3410 1.2886 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 2 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 3 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 4 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 5 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 6 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 7 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 8 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 9 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 10 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 11 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 12 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 13 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 14 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 15 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 16 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 17 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 18 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 19 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 20 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 21 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 22 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 23 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 4 5 6 A A A Frequencies -- 131.8590 162.6224 167.5709 Red. masses -- 4.4029 2.6033 4.6596 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 2 6 0.08 -0.04 0.04 0.03 0.09 0.03 0.22 0.00 0.13 3 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 4 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 5 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 6 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 7 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 8 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 9 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 10 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 11 1 -0.20 0.18 -0.12 0.10 -0.18 0.39 -0.05 0.00 -0.14 12 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 13 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 14 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 17 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 18 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 19 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 20 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 21 1 0.00 0.04 0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 22 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 23 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 0.02 0.07 7 8 9 A A A Frequencies -- 232.5555 264.5610 391.1321 Red. masses -- 4.1719 4.1077 3.2718 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0750 0.7802 3.5621 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 2 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 3 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 4 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 5 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 6 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 7 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 8 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 9 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 10 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 11 1 -0.02 0.21 -0.29 0.18 0.01 0.28 -0.05 -0.02 0.30 12 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 13 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 14 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 16 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 17 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 18 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 19 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 20 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 21 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 22 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 23 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 10 11 12 A A A Frequencies -- 527.5212 549.2834 582.5763 Red. masses -- 3.2825 5.4812 3.8364 Frc consts -- 0.5382 0.9744 0.7671 IR Inten -- 3.0242 0.0084 1.1329 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.08 -0.07 0.18 0.20 0.12 -0.03 0.03 2 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 3 6 0.09 -0.02 0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 4 6 -0.09 -0.02 -0.05 -0.07 0.06 0.16 -0.07 -0.03 -0.04 5 1 0.52 0.08 0.21 -0.04 0.02 0.31 0.28 0.00 0.09 6 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 -0.28 -0.01 -0.09 7 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 8 1 0.04 0.00 0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 9 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 10 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 11 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 12 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 13 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 14 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 17 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 18 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 0.04 0.01 0.09 19 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 20 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 21 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 22 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 0.20 0.01 0.22 23 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 13 14 15 A A A Frequencies -- 597.3767 700.9882 744.6237 Red. masses -- 5.4914 1.1696 6.5802 Frc consts -- 1.1546 0.3386 2.1496 IR Inten -- 2.4057 19.8454 1.5300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 2 6 -0.07 0.03 0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 3 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 4 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 -0.01 0.00 5 1 -0.04 0.22 0.08 0.37 0.04 0.18 0.20 0.05 0.09 6 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 7 1 0.08 0.31 -0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 8 1 0.08 -0.31 -0.01 0.40 0.10 0.21 0.17 0.02 0.07 9 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 10 1 -0.09 0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 11 1 0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 12 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 13 1 0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 0.06 14 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 16 1 0.00 0.00 -0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 17 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 18 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 19 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 20 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 21 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 22 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 23 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 16 17 18 A A A Frequencies -- 781.1985 817.5757 818.3684 Red. masses -- 1.1467 1.6021 1.5542 Frc consts -- 0.4123 0.6309 0.6133 IR Inten -- 15.4403 1.0026 26.5701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.07 -0.04 -0.08 -0.01 0.00 0.03 2 6 -0.04 0.00 -0.02 0.07 -0.04 0.08 0.01 0.00 -0.03 3 6 -0.01 0.04 -0.01 0.03 0.06 0.02 -0.01 0.00 -0.01 4 6 -0.01 -0.04 -0.01 -0.03 0.06 -0.02 0.01 0.00 0.01 5 1 0.27 0.08 0.09 0.28 0.01 0.07 -0.13 -0.05 0.00 6 1 0.27 -0.08 0.09 -0.28 0.01 -0.07 0.13 -0.05 0.00 7 1 0.12 0.02 0.03 -0.49 0.14 -0.29 -0.02 0.00 -0.02 8 1 0.12 -0.02 0.03 0.49 0.14 0.29 0.02 0.00 0.02 9 6 -0.02 -0.02 -0.03 -0.06 -0.02 0.00 0.04 0.00 -0.01 10 1 0.19 0.10 -0.02 0.10 -0.02 -0.04 -0.06 -0.02 0.00 11 1 -0.05 -0.10 0.20 -0.10 -0.01 0.15 0.07 -0.02 -0.11 12 6 -0.02 0.02 -0.03 0.06 -0.02 0.00 -0.04 0.00 0.01 13 1 -0.05 0.10 0.20 0.10 -0.01 -0.15 -0.07 -0.02 0.11 14 1 0.19 -0.10 -0.02 -0.10 -0.02 0.04 0.06 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 17 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 18 8 0.00 -0.01 0.00 0.03 -0.03 -0.02 -0.01 -0.03 0.01 19 8 0.00 0.01 0.00 -0.03 -0.03 0.02 0.01 -0.03 -0.01 20 6 -0.01 -0.02 0.00 0.02 0.04 -0.01 0.12 0.07 -0.03 21 1 0.38 0.18 0.34 0.00 0.02 -0.04 -0.40 -0.20 -0.48 22 6 -0.01 0.02 0.00 -0.02 0.04 0.01 -0.12 0.07 0.03 23 1 0.38 -0.18 0.33 0.00 0.02 0.04 0.40 -0.20 0.48 19 20 21 A A A Frequencies -- 837.5930 849.3938 866.8369 Red. masses -- 1.9911 1.6199 3.8484 Frc consts -- 0.8230 0.6886 1.7038 IR Inten -- 0.6360 1.7951 11.9653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.06 -0.04 0.01 0.01 -0.04 -0.01 -0.03 2 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 0.04 -0.01 0.03 3 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 -0.01 0.03 0.00 4 6 -0.01 0.07 0.05 -0.06 0.06 0.01 0.01 0.03 0.00 5 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 0.14 0.01 0.05 6 1 -0.09 0.02 0.05 0.26 0.01 0.19 -0.14 0.01 -0.05 7 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 -0.21 0.06 -0.11 8 1 -0.17 0.06 0.12 -0.23 0.04 0.00 0.21 0.06 0.11 9 6 0.02 0.12 -0.13 0.11 0.08 -0.02 -0.01 0.00 -0.01 10 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 0.02 0.00 -0.01 11 1 0.04 -0.18 0.22 0.09 0.31 -0.29 -0.02 -0.01 0.04 12 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 0.01 0.00 0.01 13 1 0.04 0.18 0.22 0.09 -0.31 -0.29 0.02 -0.01 -0.04 14 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 -0.02 0.00 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.00 16 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 -0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.13 0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.13 -0.11 20 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.20 0.09 21 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 -0.31 -0.38 -0.16 22 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.20 -0.09 23 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 0.31 -0.38 0.16 22 23 24 A A A Frequencies -- 925.8666 961.4522 961.7297 Red. masses -- 2.1421 1.2949 1.7613 Frc consts -- 1.0819 0.7053 0.9598 IR Inten -- 0.6573 0.1789 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 -0.13 0.04 0.03 2 6 0.02 -0.04 -0.05 0.06 0.02 0.01 0.12 0.04 -0.03 3 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.01 -0.10 0.00 4 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.02 -0.10 0.00 5 1 0.10 -0.23 0.24 -0.31 -0.09 -0.13 0.54 0.12 0.32 6 1 -0.10 -0.23 -0.24 -0.32 0.10 -0.14 -0.53 0.12 -0.32 7 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.04 -0.11 0.10 8 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.05 -0.11 -0.12 9 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 0.07 0.04 -0.01 10 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 11 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 12 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 -0.07 0.04 0.01 13 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.08 0.11 14 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 17 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 20 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 21 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.00 -0.01 22 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 23 1 -0.05 0.03 -0.06 0.08 -0.16 0.12 -0.04 0.01 0.01 25 26 27 A A A Frequencies -- 972.1231 1008.1317 1016.8939 Red. masses -- 3.5436 1.7772 5.8216 Frc consts -- 1.9730 1.0642 3.5469 IR Inten -- 62.0227 6.3576 2.3042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 2 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 3 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 4 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 5 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 6 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 7 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 8 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 9 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 10 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 11 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 12 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 13 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 14 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 16 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 17 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 18 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 19 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 20 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 21 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 22 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 23 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 28 29 30 A A A Frequencies -- 1024.9427 1051.8550 1072.3467 Red. masses -- 2.8540 2.0158 1.8903 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6112 5.3941 82.5902 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 -0.01 -0.03 -0.01 2 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 -0.01 0.03 -0.01 3 6 0.04 0.14 0.04 0.08 0.04 0.04 0.04 -0.01 0.01 4 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 0.04 0.01 0.01 5 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 0.03 -0.10 0.05 6 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 0.03 0.10 0.05 7 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 -0.13 0.02 -0.06 8 1 -0.19 -0.16 0.33 0.12 0.07 0.08 -0.13 -0.02 -0.06 9 6 -0.03 0.15 0.05 0.10 -0.01 0.14 -0.01 -0.01 0.01 10 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 -0.02 0.05 0.04 11 1 -0.04 0.18 0.05 0.21 0.05 -0.40 0.05 -0.14 -0.04 12 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 -0.01 0.01 0.01 13 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 0.05 0.14 -0.04 14 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 -0.02 -0.05 0.04 15 6 0.03 0.00 -0.02 0.00 -0.01 0.00 0.13 0.00 -0.01 16 1 0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 -0.11 17 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 18 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 19 8 0.01 0.02 -0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 20 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 0.06 0.10 -0.05 21 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 -0.27 0.52 0.16 22 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 0.06 -0.10 -0.05 23 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 -0.27 -0.52 0.16 31 32 33 A A A Frequencies -- 1080.2230 1111.3680 1163.9623 Red. masses -- 3.0195 1.7462 1.5057 Frc consts -- 2.0759 1.2708 1.2019 IR Inten -- 1.4097 4.7888 9.4392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 4 6 0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 5 1 -0.02 -0.02 0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 6 1 0.02 -0.02 -0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 7 1 -0.02 -0.01 0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 8 1 0.02 -0.01 -0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 9 6 0.00 0.00 -0.02 -0.03 0.11 0.04 0.00 0.00 0.00 10 1 0.03 0.03 -0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 11 1 -0.01 -0.03 0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 12 6 0.00 0.00 0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 13 1 0.01 -0.03 -0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 14 1 -0.03 0.03 0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 15 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 16 1 0.00 0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 17 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 18 8 0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 19 8 -0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 20 6 -0.13 0.00 0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 21 1 -0.60 -0.07 -0.07 -0.05 0.08 0.02 0.07 -0.13 -0.07 22 6 0.13 0.00 -0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 23 1 0.60 -0.07 0.07 -0.05 -0.08 0.02 0.07 0.13 -0.07 34 35 36 A A A Frequencies -- 1187.6579 1191.3242 1198.8695 Red. masses -- 1.1785 1.1627 1.9793 Frc consts -- 0.9794 0.9723 1.6761 IR Inten -- 65.1042 0.0073 235.9033 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 2 6 0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 -0.01 3 6 0.00 0.00 0.02 0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 0.00 0.00 0.02 -0.02 -0.04 0.06 0.01 0.00 0.00 5 1 0.06 0.37 -0.22 0.06 0.36 -0.21 0.03 0.21 -0.12 6 1 0.06 -0.37 -0.22 -0.06 0.36 0.21 0.03 -0.21 -0.12 7 1 -0.22 0.02 0.34 0.24 -0.05 -0.49 -0.13 0.01 0.19 8 1 -0.22 -0.02 0.34 -0.24 -0.05 0.49 -0.13 -0.01 0.19 9 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.14 -0.28 -0.14 0.02 -0.07 -0.03 0.05 -0.12 -0.05 11 1 -0.03 0.01 0.04 0.04 -0.09 -0.02 0.04 -0.10 -0.02 12 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 -0.03 -0.01 0.04 -0.04 -0.09 0.02 0.04 0.10 -0.02 14 1 0.14 0.28 -0.14 -0.02 -0.07 0.03 0.05 0.12 -0.05 15 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 0.06 16 1 -0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 -0.05 17 1 0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 0.04 18 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 -0.08 19 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 20 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 0.06 21 1 0.03 -0.06 -0.07 -0.03 0.00 -0.01 -0.37 0.35 0.20 22 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 23 1 0.03 0.06 -0.07 0.03 0.00 0.01 -0.37 -0.35 0.20 37 38 39 A A A Frequencies -- 1212.5612 1233.9292 1290.5938 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3202 4.8096 3.6967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.01 5 1 0.00 0.01 0.00 -0.02 -0.17 0.09 -0.01 0.02 -0.01 6 1 0.00 0.01 0.00 -0.02 0.17 0.09 0.01 0.02 0.01 7 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 -0.01 -0.01 8 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 -0.01 0.01 9 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 10 1 0.00 0.00 0.00 0.15 -0.22 -0.15 0.09 -0.42 -0.14 11 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.48 0.15 12 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 13 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.48 -0.15 14 1 0.00 0.00 0.00 0.15 0.22 -0.15 -0.09 -0.42 0.14 15 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 17 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 19 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 20 6 -0.02 0.00 0.03 0.01 0.00 0.00 -0.01 0.01 0.01 21 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 0.03 -0.06 -0.04 22 6 0.02 0.00 -0.03 0.01 0.00 0.00 0.01 0.01 -0.01 23 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 -0.03 -0.06 0.04 40 41 42 A A A Frequencies -- 1305.0131 1324.0149 1370.2900 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8588 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 5 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 7 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 8 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 9 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 10 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 11 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 12 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 13 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 14 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 21 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 22 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 23 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1390 1459.6465 1461.2691 Red. masses -- 1.5824 1.3464 2.8437 Frc consts -- 1.8408 1.6901 3.5777 IR Inten -- 2.7880 5.4403 58.7673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 2 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 0.09 0.05 3 6 -0.06 -0.04 0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 4 6 0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 0.06 -0.05 5 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 0.12 -0.08 6 1 0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 -0.12 -0.08 7 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 -0.18 -0.04 0.10 8 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 -0.18 0.04 0.10 9 6 -0.06 0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 10 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 11 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 12 6 0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 13 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 -0.12 -0.24 0.05 14 1 -0.11 -0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 16 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 17 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 18 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 19 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 20 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.23 0.01 21 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.41 -0.16 -0.17 22 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.23 0.01 23 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.41 0.16 -0.17 46 47 48 A A A Frequencies -- 1483.5603 1518.1608 1539.0076 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6990 0.8048 9.8876 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 2 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 3 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 4 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 5 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 6 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 7 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 8 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 9 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 10 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 11 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 12 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 13 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 14 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 17 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 21 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 22 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 23 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 49 50 51 A A A Frequencies -- 1568.9735 1573.4734 1613.1509 Red. masses -- 2.6977 1.2338 3.8026 Frc consts -- 3.9126 1.7998 5.8302 IR Inten -- 18.6392 1.2088 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 -0.09 0.00 -0.05 0.02 -0.07 -0.12 0.22 2 6 0.02 -0.19 -0.09 0.00 0.05 0.02 0.07 -0.12 -0.21 3 6 -0.03 0.08 0.09 0.01 -0.02 -0.02 -0.08 0.09 0.21 4 6 -0.03 -0.08 0.09 0.01 0.02 -0.02 0.08 0.09 -0.21 5 1 -0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 6 1 -0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 7 1 0.03 0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 -0.24 8 1 0.03 -0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 0.24 9 6 -0.02 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 10 1 0.31 0.01 -0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 11 1 0.06 0.04 -0.26 -0.01 0.00 0.06 -0.03 -0.05 0.13 12 6 -0.02 -0.02 0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 13 1 0.06 -0.04 -0.26 -0.01 0.00 0.06 0.03 -0.05 -0.13 14 1 0.31 -0.01 -0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 15 6 -0.06 0.00 0.03 -0.08 0.00 0.03 0.00 0.00 0.00 16 1 0.23 0.00 -0.35 0.38 0.00 -0.57 0.00 0.00 0.00 17 1 0.38 0.00 0.12 0.66 0.00 0.19 0.00 0.00 0.00 18 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.13 0.01 0.01 -0.05 -0.01 -0.01 0.00 0.00 21 1 0.08 -0.05 -0.13 -0.04 0.02 0.04 0.02 0.01 0.02 22 6 0.00 -0.13 0.01 0.01 0.05 -0.01 0.01 0.00 0.00 23 1 0.08 0.05 -0.13 -0.04 -0.02 0.04 -0.02 0.01 -0.02 52 53 54 A A A Frequencies -- 2966.7122 3016.4997 3032.3274 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.7021 36.2148 76.5005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 10 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.15 -0.42 11 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 12 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 13 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 14 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.42 15 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 17 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4171 3058.2833 3111.4828 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7196 54.7744 40.9772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 10 1 0.11 -0.21 0.54 0.10 -0.19 0.49 0.00 0.00 0.00 11 1 0.36 0.13 0.08 0.42 0.15 0.10 0.00 0.00 0.00 12 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 13 1 -0.36 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 14 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 58 59 60 A A A Frequencies -- 3160.3561 3163.3350 3182.7996 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9911 2.4083 29.6982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.04 2 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 5 1 0.13 -0.16 -0.24 -0.08 0.11 0.16 -0.26 0.31 0.49 6 1 -0.13 -0.16 0.24 -0.08 -0.10 0.16 0.26 0.31 -0.49 7 1 0.09 0.62 0.03 0.09 0.66 0.03 0.04 0.31 0.02 8 1 -0.08 0.62 -0.03 0.09 -0.67 0.03 -0.04 0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6301 3240.2547 3259.6368 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7381 6.9029 IR Inten -- 25.2843 0.3583 8.2260 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 8 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 21 1 0.00 0.00 0.00 0.21 0.43 -0.51 -0.20 -0.44 0.51 22 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 23 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.20 0.44 0.51 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 923.900721806.537861946.03501 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 0.00002 Z 0.02684 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04794 0.04451 Rotational constants (GHZ): 1.95339 0.99901 0.92739 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.5 (Joules/Mol) 121.38754 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.79 189.72 233.98 241.10 (Kelvin) 334.60 380.64 562.75 758.98 790.30 838.20 859.49 1008.56 1071.35 1123.97 1176.31 1177.45 1205.11 1222.09 1247.18 1332.11 1383.31 1383.71 1398.67 1450.47 1463.08 1474.66 1513.38 1542.87 1554.20 1599.01 1674.68 1708.77 1714.05 1724.90 1744.60 1775.35 1856.87 1877.62 1904.96 1971.54 2021.68 2100.10 2102.44 2134.51 2184.29 2214.29 2257.40 2263.87 2320.96 4268.43 4340.06 4362.84 4364.41 4400.18 4476.72 4547.04 4551.33 4579.33 4602.11 4662.00 4689.88 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.103 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133227D-72 -72.875409 -167.801830 Total V=0 0.126523D+17 16.102171 37.076619 Vib (Bot) 0.280126D-86 -86.552646 -199.294833 Vib (Bot) 1 0.313327D+01 0.495997 1.142076 Vib (Bot) 2 0.184374D+01 0.265699 0.611794 Vib (Bot) 3 0.154536D+01 0.189030 0.435257 Vib (Bot) 4 0.124215D+01 0.094174 0.216844 Vib (Bot) 5 0.120358D+01 0.080474 0.185299 Vib (Bot) 6 0.845980D+00 -0.072640 -0.167260 Vib (Bot) 7 0.732508D+00 -0.135188 -0.311282 Vib (Bot) 8 0.458632D+00 -0.338536 -0.779508 Vib (Bot) 9 0.303870D+00 -0.517312 -1.191155 Vib (Bot) 10 0.285901D+00 -0.543785 -1.252111 Vib (Bot) 11 0.260891D+00 -0.583541 -1.343653 Vib (Bot) 12 0.250633D+00 -0.600961 -1.383764 Vib (V=0) 0.266032D+03 2.424934 5.583617 Vib (V=0) 1 0.367291D+01 0.565010 1.300984 Vib (V=0) 2 0.241033D+01 0.382077 0.879764 Vib (V=0) 3 0.212423D+01 0.327203 0.753412 Vib (V=0) 4 0.183901D+01 0.264583 0.609225 Vib (V=0) 5 0.180330D+01 0.256069 0.589620 Vib (V=0) 6 0.148269D+01 0.171051 0.393859 Vib (V=0) 7 0.138689D+01 0.142041 0.327061 Vib (V=0) 8 0.117849D+01 0.071324 0.164230 Vib (V=0) 9 0.108510D+01 0.035468 0.081668 Vib (V=0) 10 0.107597D+01 0.031799 0.073221 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645146D+06 5.809658 13.377232 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001345 -0.000000786 -0.000003755 2 6 0.000003842 0.000000135 -0.000001791 3 6 -0.000004680 0.000002378 0.000003327 4 6 -0.000000216 -0.000000061 0.000003188 5 1 -0.000000314 0.000000282 -0.000000518 6 1 -0.000000632 -0.000000380 -0.000000574 7 1 -0.000001398 0.000000288 0.000001173 8 1 -0.000001577 -0.000000334 0.000002163 9 6 0.000000810 0.000000782 -0.000001643 10 1 0.000001488 0.000000769 -0.000001053 11 1 0.000000583 -0.000000892 -0.000002104 12 6 -0.000000213 -0.000001366 -0.000001463 13 1 0.000000643 0.000000494 -0.000002059 14 1 0.000001244 -0.000000324 -0.000001037 15 6 -0.000002080 0.000003821 0.000003981 16 1 -0.000001417 0.000001092 0.000001757 17 1 0.000001006 -0.000000778 0.000003535 18 8 -0.000006308 -0.000004261 0.000003959 19 8 -0.000000952 -0.000001245 0.000004135 20 6 0.000002352 0.000002902 -0.000003043 21 1 0.000001276 0.000001528 -0.000001252 22 6 0.000004892 -0.000003135 -0.000006563 23 1 0.000000306 -0.000000910 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 RMS 0.000002333 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006276 RMS 0.000001545 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 --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05406 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18200 0.19475 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37098 0.37100 0.40585 Eigenvalues --- 0.42544 0.43451 0.44316 Eigenvectors required to have negative eigenvalues: R8 R11 D81 D79 D73 1 0.56950 0.56940 -0.17307 0.17307 -0.15254 D69 D12 D6 D17 D37 1 0.15252 -0.12040 0.12038 0.11463 -0.11462 Angle between quadratic step and forces= 62.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010995 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00002 -0.00002 2.66722 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34814 0.00000 0.00000 0.00018 0.00018 4.34833 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34872 0.00000 0.00000 -0.00040 -0.00040 4.34832 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R18 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R19 2.68439 0.00000 0.00000 0.00000 0.00000 2.68440 R20 2.68440 0.00000 0.00000 -0.00001 -0.00001 2.68440 R21 2.63210 0.00000 0.00000 0.00002 0.00002 2.63212 R22 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R23 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R24 2.61423 0.00000 0.00000 0.00001 0.00001 2.61425 R25 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A4 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A7 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A8 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A9 1.69863 0.00000 0.00000 -0.00014 -0.00014 1.69849 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.73618 0.00000 0.00000 0.00008 0.00008 1.73626 A12 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A13 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A14 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A15 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A16 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A17 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A18 1.64386 0.00000 0.00000 0.00008 0.00008 1.64394 A19 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A20 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A23 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A24 1.90561 0.00000 0.00000 0.00002 0.00002 1.90562 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A27 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A28 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A31 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A32 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A33 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A34 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A35 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A36 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A37 1.84723 0.00000 0.00000 -0.00001 -0.00001 1.84721 A38 1.84723 0.00000 0.00000 -0.00001 -0.00001 1.84721 A39 1.78497 -0.00001 0.00000 -0.00013 -0.00013 1.78483 A40 1.54587 0.00000 0.00000 0.00018 0.00018 1.54605 A41 1.86832 0.00000 0.00000 0.00006 0.00006 1.86838 A42 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A43 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A44 2.22096 0.00000 0.00000 -0.00007 -0.00007 2.22089 A45 1.78493 -0.00001 0.00000 -0.00009 -0.00009 1.78483 A46 1.86843 0.00000 0.00000 -0.00005 -0.00005 1.86838 A47 1.54601 0.00000 0.00000 0.00005 0.00005 1.54605 A48 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A49 2.03260 0.00000 0.00000 0.00004 0.00004 2.03264 A50 2.22087 0.00000 0.00000 0.00001 0.00001 2.22089 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 -2.89300 0.00000 0.00000 0.00002 0.00002 -2.89298 D3 2.89296 0.00000 0.00000 0.00002 0.00002 2.89298 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 2.98716 0.00000 0.00000 0.00008 0.00008 2.98724 D6 -0.58093 0.00000 0.00000 -0.00003 -0.00003 -0.58096 D7 1.15228 0.00000 0.00000 0.00006 0.00006 1.15234 D8 0.09509 0.00000 0.00000 0.00011 0.00011 0.09520 D9 2.81019 0.00000 0.00000 0.00000 0.00000 2.81018 D10 -1.73978 0.00000 0.00000 0.00009 0.00009 -1.73970 D11 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D12 0.58106 0.00000 0.00000 -0.00010 -0.00010 0.58096 D13 -1.15233 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D14 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D15 -2.81012 0.00000 0.00000 -0.00006 -0.00006 -2.81018 D16 1.73967 0.00000 0.00000 0.00002 0.00002 1.73970 D17 -0.55060 0.00000 0.00000 0.00012 0.00012 -0.55048 D18 1.55794 0.00000 0.00000 0.00014 0.00014 1.55809 D19 -2.72556 0.00000 0.00000 0.00013 0.00013 -2.72543 D20 3.00529 0.00000 0.00000 0.00005 0.00005 3.00534 D21 -1.16936 0.00000 0.00000 0.00008 0.00008 -1.16928 D22 0.83032 0.00000 0.00000 0.00007 0.00007 0.83039 D23 1.21346 0.00000 0.00000 -0.00004 -0.00004 1.21342 D24 -2.96119 0.00000 0.00000 -0.00001 -0.00001 -2.96120 D25 -0.96151 0.00000 0.00000 -0.00002 -0.00002 -0.96153 D26 -1.00160 0.00000 0.00000 0.00015 0.00015 -1.00145 D27 0.99642 0.00000 0.00000 0.00009 0.00009 0.99651 D28 -3.03998 0.00000 0.00000 0.00011 0.00011 -3.03987 D29 1.11257 0.00000 0.00000 0.00013 0.00013 1.11270 D30 3.11059 0.00000 0.00000 0.00007 0.00007 3.11066 D31 -0.92581 0.00000 0.00000 0.00009 0.00009 -0.92572 D32 -3.12516 0.00000 0.00000 0.00014 0.00014 -3.12502 D33 -1.12714 0.00000 0.00000 0.00008 0.00008 -1.12706 D34 1.11965 0.00000 0.00000 0.00010 0.00010 1.11975 D35 2.72539 0.00000 0.00000 0.00003 0.00003 2.72542 D36 -1.55813 0.00000 0.00000 0.00004 0.00004 -1.55809 D37 0.55041 0.00000 0.00000 0.00006 0.00006 0.55048 D38 -0.83031 0.00000 0.00000 -0.00008 -0.00008 -0.83039 D39 1.16936 0.00000 0.00000 -0.00008 -0.00008 1.16928 D40 -3.00529 0.00000 0.00000 -0.00005 -0.00005 -3.00534 D41 0.96154 0.00000 0.00000 -0.00002 -0.00002 0.96153 D42 2.96121 0.00000 0.00000 -0.00001 -0.00001 2.96120 D43 -1.21343 0.00000 0.00000 0.00001 0.00001 -1.21342 D44 1.00146 0.00000 0.00000 -0.00001 -0.00001 1.00145 D45 3.03983 0.00000 0.00000 0.00003 0.00003 3.03987 D46 -0.99655 0.00000 0.00000 0.00004 0.00004 -0.99651 D47 -1.11272 0.00000 0.00000 0.00002 0.00002 -1.11270 D48 0.92566 0.00000 0.00000 0.00006 0.00006 0.92572 D49 -3.11072 0.00000 0.00000 0.00007 0.00007 -3.11066 D50 3.12501 0.00000 0.00000 0.00000 0.00000 3.12502 D51 -1.11980 0.00000 0.00000 0.00005 0.00005 -1.11975 D52 1.12701 0.00000 0.00000 0.00005 0.00005 1.12706 D53 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D54 -2.09720 0.00000 0.00000 -0.00012 -0.00012 -2.09732 D55 2.16744 0.00000 0.00000 -0.00012 -0.00012 2.16732 D56 -2.16724 0.00000 0.00000 -0.00007 -0.00007 -2.16732 D57 2.01865 0.00000 0.00000 -0.00010 -0.00010 2.01855 D58 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D59 2.09740 0.00000 0.00000 -0.00008 -0.00008 2.09732 D60 0.00011 0.00000 0.00000 -0.00010 -0.00010 0.00000 D61 -2.01845 0.00000 0.00000 -0.00010 -0.00010 -2.01855 D62 -1.78336 0.00000 0.00000 0.00011 0.00011 -1.78325 D63 2.37593 0.00000 0.00000 0.00010 0.00010 2.37604 D64 0.30135 0.00000 0.00000 0.00009 0.00009 0.30144 D65 1.78339 0.00000 0.00000 -0.00015 -0.00015 1.78325 D66 -2.37589 0.00000 0.00000 -0.00015 -0.00015 -2.37604 D67 -0.30130 0.00000 0.00000 -0.00014 -0.00014 -0.30144 D68 -2.16064 0.00000 0.00000 -0.00001 -0.00001 -2.16065 D69 2.47189 0.00000 0.00000 -0.00015 -0.00015 2.47174 D70 -0.18716 0.00000 0.00000 -0.00001 -0.00001 -0.18717 D71 2.16062 0.00000 0.00000 0.00003 0.00003 2.16065 D72 0.18704 0.00000 0.00000 0.00013 0.00013 0.18717 D73 -2.47179 0.00000 0.00000 0.00004 0.00004 -2.47174 D74 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D75 1.91815 -0.00001 0.00000 -0.00021 -0.00021 1.91794 D76 -1.77275 0.00000 0.00000 -0.00010 -0.00010 -1.77285 D77 -1.91799 0.00001 0.00000 0.00005 0.00005 -1.91794 D78 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D79 2.59237 0.00000 0.00000 0.00003 0.00003 2.59240 D80 1.77267 0.00000 0.00000 0.00019 0.00019 1.77285 D81 -2.59245 0.00000 0.00000 0.00005 0.00005 -2.59239 D82 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000519 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-4.263309D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,22) 2.3009 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,20) 2.3012 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4205 -DE/DX = 0.0 ! ! R21 R(18,20) 1.3928 -DE/DX = 0.0 ! ! R22 R(19,22) 1.3929 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0814 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3834 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5417 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7619 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.131 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5406 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7619 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1312 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.001 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.6669 -DE/DX = 0.0 ! ! A9 A(2,3,22) 97.3242 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.9485 -DE/DX = 0.0 ! ! A11 A(7,3,22) 99.4758 -DE/DX = 0.0 ! ! A12 A(12,3,22) 94.1908 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.0024 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.669 -DE/DX = 0.0 ! ! A15 A(1,4,20) 97.3162 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.949 -DE/DX = 0.0 ! ! A17 A(8,4,20) 99.4792 -DE/DX = 0.0 ! ! A18 A(9,4,20) 94.1861 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.1653 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.0578 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.8256 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3235 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9636 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1832 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8252 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.0576 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.1656 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1835 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.963 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3241 -DE/DX = 0.0 ! ! A31 A(16,15,17) 110.5832 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.8903 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.8914 -DE/DX = 0.0 ! ! A34 A(17,15,18) 109.5609 -DE/DX = 0.0 ! ! A35 A(17,15,19) 109.5605 -DE/DX = 0.0 ! ! A36 A(18,15,19) 107.2925 -DE/DX = 0.0 ! ! A37 A(15,18,20) 105.8383 -DE/DX = 0.0 ! ! A38 A(15,19,22) 105.8383 -DE/DX = 0.0 ! ! A39 A(4,20,18) 102.2711 -DE/DX = 0.0 ! ! A40 A(4,20,21) 88.5718 -DE/DX = 0.0 ! ! A41 A(4,20,22) 107.0469 -DE/DX = 0.0 ! ! A42 A(18,20,21) 116.4612 -DE/DX = 0.0 ! ! A43 A(18,20,22) 108.9518 -DE/DX = 0.0 ! ! A44 A(21,20,22) 127.2514 -DE/DX = 0.0 ! ! A45 A(3,22,19) 102.2687 -DE/DX = 0.0 ! ! A46 A(3,22,20) 107.0533 -DE/DX = 0.0 ! ! A47 A(3,22,23) 88.5796 -DE/DX = 0.0 ! ! A48 A(19,22,20) 108.9511 -DE/DX = 0.0 ! ! A49 A(19,22,23) 116.4597 -DE/DX = 0.0 ! ! A50 A(20,22,23) 127.2467 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0029 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -165.7568 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 165.7545 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.1518 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -33.2847 -DE/DX = 0.0 ! ! D7 D(2,1,4,20) 66.021 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.4485 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 161.012 -DE/DX = 0.0 ! ! D10 D(5,1,4,20) -99.6823 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.1549 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 33.2921 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) -66.0237 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.4552 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -161.0082 -DE/DX = 0.0 ! ! D16 D(6,2,3,22) 99.676 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -31.547 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 89.2636 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -156.1632 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.1902 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.9993 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.574 -DE/DX = 0.0 ! ! D23 D(22,3,12,9) 69.526 -DE/DX = 0.0 ! ! D24 D(22,3,12,13) -169.6634 -DE/DX = 0.0 ! ! D25 D(22,3,12,14) -55.0902 -DE/DX = 0.0 ! ! D26 D(2,3,22,19) -57.3875 -DE/DX = 0.0 ! ! D27 D(2,3,22,20) 57.0904 -DE/DX = 0.0 ! ! D28 D(2,3,22,23) -174.178 -DE/DX = 0.0 ! ! D29 D(7,3,22,19) 63.7456 -DE/DX = 0.0 ! ! D30 D(7,3,22,20) 178.2236 -DE/DX = 0.0 ! ! D31 D(7,3,22,23) -53.0449 -DE/DX = 0.0 ! ! D32 D(12,3,22,19) -179.0584 -DE/DX = 0.0 ! ! D33 D(12,3,22,20) -64.5804 -DE/DX = 0.0 ! ! D34 D(12,3,22,23) 64.1511 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 156.1534 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -89.2742 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 31.5364 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.5733 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 66.9991 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.1903 -DE/DX = 0.0 ! ! D41 D(20,4,9,10) 55.0923 -DE/DX = 0.0 ! ! D42 D(20,4,9,11) 169.6648 -DE/DX = 0.0 ! ! D43 D(20,4,9,12) -69.5246 -DE/DX = 0.0 ! ! D44 D(1,4,20,18) 57.3792 -DE/DX = 0.0 ! ! D45 D(1,4,20,21) 174.1697 -DE/DX = 0.0 ! ! D46 D(1,4,20,22) -57.098 -DE/DX = 0.0 ! ! D47 D(8,4,20,18) -63.754 -DE/DX = 0.0 ! ! D48 D(8,4,20,21) 53.0364 -DE/DX = 0.0 ! ! D49 D(8,4,20,22) -178.2313 -DE/DX = 0.0 ! ! D50 D(9,4,20,18) 179.05 -DE/DX = 0.0 ! ! D51 D(9,4,20,21) -64.1596 -DE/DX = 0.0 ! ! D52 D(9,4,20,22) 64.5727 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0057 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.1605 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 124.1849 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -124.1738 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.66 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0054 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.1723 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0061 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.6485 -DE/DX = 0.0 ! ! D62 D(16,15,18,20) -102.179 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 136.131 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) 17.266 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 102.181 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -136.1285 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) -17.2633 -DE/DX = 0.0 ! ! D68 D(15,18,20,4) -123.7958 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) 141.6289 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) -10.7235 -DE/DX = 0.0 ! ! D71 D(15,19,22,3) 123.7946 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) 10.7164 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) -141.6229 -DE/DX = 0.0 ! ! D74 D(4,20,22,3) 0.0044 -DE/DX = 0.0 ! ! D75 D(4,20,22,19) 109.9019 -DE/DX = 0.0 ! ! D76 D(4,20,22,23) -101.571 -DE/DX = 0.0 ! ! D77 D(18,20,22,3) -109.893 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) 0.0045 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) 148.5317 -DE/DX = 0.0 ! ! D80 D(21,20,22,3) 101.5662 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) -148.5363 -DE/DX = 0.0 ! ! 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Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 12 minutes 16.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 13:44:43 2017.