Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8644. 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 06-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_e ndo_dft.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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 0.60106 0.70604 1.45176 C 0.5997 -0.7019 1.4534 C 0.98889 -1.35633 0.29237 C 2.07997 -0.77312 -0.57367 C 2.082 0.76943 -0.57499 C 0.99246 1.35708 0.28977 H 0.83402 -2.42987 0.19209 H 0.13748 -1.24593 2.27181 H 0.13947 1.25279 2.26874 H 3.05315 -1.1398 -0.18202 H 2.01637 -1.1595 -1.60772 H 3.0561 1.13412 -0.18371 H 2.01981 1.15432 -1.60967 H 0.83869 2.43034 0.18598 C -2.40422 0.00135 0.32785 C -0.62256 -0.70098 -0.95453 C -0.62242 0.69838 -0.95701 H -2.23847 0.00296 1.41312 H -0.29583 -1.41676 -1.68452 H -0.29378 1.41214 -1.68792 H -3.4496 0.0014 -0.00521 O -1.74856 1.16453 -0.24548 O -1.74978 -1.16402 -0.24211 Add virtual bond connecting atoms C16 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5102 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0893 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1403 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.1057 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.51 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1439 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.453 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0733 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4116 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4113 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.048 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.1423 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 120.89 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0406 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1483 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8873 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0023 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.1101 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.5732 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 115.5016 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 95.2573 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 98.1114 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8069 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6485 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 111.0876 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.2148 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.4087 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 105.3471 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8125 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 109.209 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.4153 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 107.6446 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 111.0906 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 105.3402 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0172 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 120.1368 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.4875 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 115.5159 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 95.2147 calculate D2E/DX2 analytically ! ! A30 A(14,6,17) 98.1055 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3558 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.7072 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.7198 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.065 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.0658 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.5 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.8875 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 87.8703 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 101.9327 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7331 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2083 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5667 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.836 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 87.7685 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 101.9101 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7849 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2278 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5953 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1312 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1305 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0509 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.1512 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 169.0735 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -0.0268 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.3856 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 169.0192 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 65.0892 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) 155.575 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,14) -0.0201 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,17) -103.9501 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.4546 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -169.1028 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -65.1193 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -155.5294 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -0.0868 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 103.8968 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.7075 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 86.8525 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) -158.2902 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) 169.7665 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -69.6735 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,11) 45.1837 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 68.178 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -171.262 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,11) -56.4048 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 57.2512 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -169.2804 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -57.6817 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -64.0005 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 69.4678 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -178.9335 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,17) 179.2662 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,19) -47.2655 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,23) 64.3332 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0087 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,12) 119.6459 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -124.9752 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.6685 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,12) -0.0139 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.365 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) 124.9446 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,12) -115.4008 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,13) -0.0219 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 33.7019 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,14) -169.6234 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -68.0603 calculate D2E/DX2 analytically ! ! D47 D(12,5,6,1) -86.8518 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,14) 69.823 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,17) 171.3861 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 158.2999 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,14) -45.0253 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) 56.5377 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -57.2643 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) 169.2659 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 57.6604 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 63.9777 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -69.4921 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 178.9025 calculate D2E/DX2 analytically ! ! D59 D(14,6,17,16) -179.2841 calculate D2E/DX2 analytically ! ! D60 D(14,6,17,20) 47.2461 calculate D2E/DX2 analytically ! ! D61 D(14,6,17,22) -64.3593 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 108.2807 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -124.6013 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -8.7005 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -108.2429 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 124.6302 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 8.7299 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0075 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 103.4622 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -109.9807 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -103.6175 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.1628 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 146.3942 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 110.038 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -146.5073 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0497 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 108.4089 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -5.5491 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -159.1446 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -108.4269 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 5.4699 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 159.2411 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 0.601057 0.706038 1.451755 2 6 0 0.599698 -0.701896 1.453402 3 6 0 0.988886 -1.356332 0.292365 4 6 0 2.079974 -0.773123 -0.573670 5 6 0 2.082001 0.769433 -0.574989 6 6 0 0.992459 1.357075 0.289770 7 1 0 0.834019 -2.429865 0.192091 8 1 0 0.137483 -1.245927 2.271807 9 1 0 0.139472 1.252790 2.268740 10 1 0 3.053150 -1.139796 -0.182022 11 1 0 2.016373 -1.159500 -1.607720 12 1 0 3.056104 1.134120 -0.183705 13 1 0 2.019812 1.154322 -1.609668 14 1 0 0.838690 2.430344 0.185977 15 6 0 -2.404219 0.001350 0.327853 16 6 0 -0.622557 -0.700977 -0.954528 17 6 0 -0.622415 0.698378 -0.957006 18 1 0 -2.238468 0.002960 1.413121 19 1 0 -0.295832 -1.416762 -1.684520 20 1 0 -0.293775 1.412144 -1.687918 21 1 0 -3.449602 0.001403 -0.005213 22 8 0 -1.748564 1.164531 -0.245480 23 8 0 -1.749778 -1.164020 -0.242106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407936 0.000000 3 C 2.397492 1.388438 0.000000 4 C 2.911608 2.511038 1.510173 0.000000 5 C 2.510957 2.911426 2.542849 1.542558 0.000000 6 C 1.388256 2.397428 2.713411 2.542825 1.510044 7 H 3.387464 2.152136 1.089271 2.209884 3.518718 8 H 2.167384 1.086001 2.157607 3.477579 3.993379 9 H 1.086031 2.167344 3.381579 3.993641 3.477621 10 H 3.476937 2.980905 2.129112 1.111264 2.177776 11 H 3.852757 3.403944 2.169054 1.105709 2.188978 12 H 2.980812 3.476349 3.271450 2.177723 1.111295 13 H 3.403841 3.852878 3.314200 2.189054 1.105698 14 H 2.152184 3.387390 3.791147 3.518530 2.209868 15 C 3.285030 3.284042 3.654822 4.639023 4.640177 16 C 3.044195 2.700377 2.140323 2.730189 3.101740 17 C 2.701679 3.043747 2.894659 3.100833 2.732188 18 H 2.925528 2.924659 3.676899 4.816491 4.817314 19 H 3.891903 3.340593 2.358437 2.700502 3.415347 20 H 3.340188 3.890418 3.637472 3.413448 2.701111 21 H 4.362007 4.361080 4.651040 5.612419 5.613657 22 O 2.934543 3.447330 3.760008 4.303477 3.864959 23 O 3.448580 2.933998 2.796949 3.863902 4.304832 6 7 8 9 10 6 C 0.000000 7 H 3.791511 0.000000 8 H 3.381579 2.492407 0.000000 9 H 2.157495 4.284485 2.498720 0.000000 10 H 3.271605 2.593989 3.812303 4.496690 0.000000 11 H 3.313913 2.500222 4.311430 4.936481 1.762926 12 H 2.128971 4.216737 4.495833 3.812520 2.273919 13 H 2.168969 4.183161 4.936619 4.311313 2.892912 14 H 1.089185 4.860215 4.284547 2.492677 4.217245 15 C 3.657439 4.051595 3.434371 3.435623 5.598666 16 C 2.896918 2.534838 3.359147 3.845432 3.781554 17 C 2.143863 3.636967 3.844867 3.360548 4.182016 18 H 3.678918 4.104842 2.818192 2.819354 5.643722 19 H 3.640287 2.413423 3.983650 4.790017 3.681018 20 H 2.359805 4.423504 4.788606 3.983496 4.470126 21 H 4.653683 4.929442 4.428073 4.429253 6.604497 22 O 2.799424 4.447571 3.962854 3.145437 5.326388 23 O 3.762802 2.909793 3.144554 3.964162 4.803365 11 12 13 14 15 11 H 0.000000 12 H 2.893018 0.000000 13 H 2.313825 1.762861 0.000000 14 H 4.182256 2.594954 2.499524 0.000000 15 C 4.963431 5.599999 4.965419 4.054208 0.000000 16 C 2.756965 4.182618 3.294458 3.638841 2.304796 17 C 3.292164 3.784094 2.759568 2.537902 2.304677 18 H 5.346070 5.644632 5.347507 4.106943 1.097854 19 H 2.327740 4.471568 3.460966 4.425621 3.241293 20 H 3.457827 3.682614 2.329223 2.414682 3.241550 21 H 5.813141 6.605991 5.815324 4.932115 1.097159 22 O 4.629424 4.805161 4.007714 2.912442 1.453129 23 O 4.006097 5.327416 4.631927 4.450042 1.453008 16 17 18 19 20 16 C 0.000000 17 C 1.399357 0.000000 18 H 2.951687 2.951734 0.000000 19 H 1.073306 2.260476 3.922349 0.000000 20 H 2.260805 1.073172 3.922254 2.828909 0.000000 21 H 3.063775 3.063441 1.865079 3.844155 3.844598 22 O 2.291454 1.411304 2.083317 3.293075 2.063577 23 O 1.411588 2.291409 2.083371 2.063588 3.293469 21 22 23 21 H 0.000000 22 O 2.074639 0.000000 23 O 2.074543 2.328554 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 -0.601057 -0.706038 1.451755 2 6 0 -0.599698 0.701896 1.453402 3 6 0 -0.988886 1.356332 0.292365 4 6 0 -2.079974 0.773123 -0.573670 5 6 0 -2.082001 -0.769433 -0.574989 6 6 0 -0.992459 -1.357075 0.289770 7 1 0 -0.834019 2.429865 0.192091 8 1 0 -0.137483 1.245927 2.271807 9 1 0 -0.139472 -1.252790 2.268740 10 1 0 -3.053150 1.139796 -0.182022 11 1 0 -2.016373 1.159500 -1.607720 12 1 0 -3.056104 -1.134120 -0.183705 13 1 0 -2.019812 -1.154322 -1.609668 14 1 0 -0.838690 -2.430344 0.185977 15 6 0 2.404219 -0.001350 0.327853 16 6 0 0.622557 0.700977 -0.954528 17 6 0 0.622415 -0.698378 -0.957006 18 1 0 2.238468 -0.002960 1.413121 19 1 0 0.295832 1.416762 -1.684520 20 1 0 0.293775 -1.412144 -1.687918 21 1 0 3.449602 -0.001403 -0.005213 22 8 0 1.748564 -1.164531 -0.245480 23 8 0 1.749778 1.164020 -0.242106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533328 1.0814120 0.9942633 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.135833222531 -1.334218559190 2.743419500320 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 -1.135833222531 -1.334218559190 2.743419500320 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 -1.135833222531 -1.334218559190 2.743419500320 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.135833222531 -1.334218559190 2.743419500320 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.133265156496 1.326391114058 2.746531879261 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 -1.133265156496 1.326391114058 2.746531879261 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 -1.133265156496 1.326391114058 2.746531879261 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.133265156496 1.326391114058 2.746531879261 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.868723924066 2.563095905717 0.552489919114 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 -1.868723924066 2.563095905717 0.552489919114 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 -1.868723924066 2.563095905717 0.552489919114 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.868723924066 2.563095905717 0.552489919114 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.930581401211 1.460990561857 -1.084079052380 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 -3.930581401211 1.460990561857 -1.084079052380 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 -3.930581401211 1.460990561857 -1.084079052380 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.930581401211 1.460990561857 -1.084079052380 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.934411797439 -1.454017822886 -1.086571601149 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 C5 Shell 18 SP 3 bf 62 - 65 -3.934411797439 -1.454017822886 -1.086571601149 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 C5 Shell 19 SP 1 bf 66 - 69 -3.934411797439 -1.454017822886 -1.086571601149 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.934411797439 -1.454017822886 -1.086571601149 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.875475777203 -2.564500211520 0.547586079799 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 C6 Shell 22 SP 3 bf 77 - 80 -1.875475777203 -2.564500211520 0.547586079799 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 C6 Shell 23 SP 1 bf 81 - 84 -1.875475777203 -2.564500211520 0.547586079799 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.875475777203 -2.564500211520 0.547586079799 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.576067761776 4.591779278228 0.362999520865 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.576067761776 4.591779278228 0.362999520865 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.259805419720 2.354460735422 4.293093195045 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.259805419720 2.354460735422 4.293093195045 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.263563957608 -2.367430078265 4.287297404996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.263563957608 -2.367430078265 4.287297404996 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.769617539002 2.153902062565 -0.343971591887 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.769617539002 2.153902062565 -0.343971591887 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.810392949132 2.191137279145 -3.038150360090 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.810392949132 2.191137279145 -3.038150360090 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.775199674069 -2.143176426772 -0.347152000969 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -5.775199674069 -2.143176426772 -0.347152000969 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.816891599339 -2.181352621276 -3.041831546597 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 -3.816891599339 -2.181352621276 -3.041831546597 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.584894424758 -4.592684680597 0.351445735288 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.584894424758 -4.592684680597 0.351445735288 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.543315335276 -0.002551076843 0.619552520118 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 4.543315335276 -0.002551076843 0.619552520118 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 4.543315335276 -0.002551076843 0.619552520118 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.543315335276 -0.002551076843 0.619552520118 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.176462058101 1.324654518055 -1.803796367898 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.176462058101 1.324654518055 -1.803796367898 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.176462058101 1.324654518055 -1.803796367898 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.176462058101 1.324654518055 -1.803796367898 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.176193788332 -1.319743194637 -1.808479109256 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.176193788332 -1.319743194637 -1.808479109256 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.176193788332 -1.319743194637 -1.808479109256 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.176193788332 -1.319743194637 -1.808479109256 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.230091339107 -0.005593544367 2.670411820902 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.230091339107 -0.005593544367 2.670411820902 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.559041250841 2.677292121425 -3.183281327096 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.559041250841 2.677292121425 -3.183281327096 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.555154228410 -2.668565474357 -3.189702616495 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.555154228410 -2.668565474357 -3.189702616495 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.518802909253 -0.002651179032 -0.009851004058 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.518802909253 -0.002651179032 -0.009851004058 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.304307006921 -2.200644643246 -0.463889832828 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 O22 Shell 62 SP 3 bf 161 - 164 3.304307006921 -2.200644643246 -0.463889832828 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 O22 Shell 63 SP 1 bf 165 - 168 3.304307006921 -2.200644643246 -0.463889832828 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.304307006921 -2.200644643246 -0.463889832828 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.306601015731 2.199679033273 -0.457513896856 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 O23 Shell 66 SP 3 bf 176 - 179 3.306601015731 2.199679033273 -0.457513896856 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 O23 Shell 67 SP 1 bf 180 - 183 3.306601015731 2.199679033273 -0.457513896856 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.306601015731 2.199679033273 -0.457513896856 0.8000000000D+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 658.6002010706 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= 9.76D-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=164757868. 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) = -500.485103694 A.U. after 15 cycles NFock= 15 Conv=0.40D-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 1.19D-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 4.18D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.83D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.90D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.31D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.72D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.77D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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 -- -19.16396 -19.16387 -10.28647 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18715 -10.18710 -10.18683 -10.18667 -10.16896 Alpha occ. eigenvalues -- -10.16845 -1.08231 -0.99340 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73393 -0.63860 -0.60827 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50098 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44313 -0.42538 -0.41045 -0.39913 Alpha occ. eigenvalues -- -0.39270 -0.38371 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33183 -0.32312 -0.31942 -0.27335 -0.19883 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00590 0.01913 0.07805 0.10111 0.10696 Alpha virt. eigenvalues -- 0.11330 0.12969 0.13652 0.14142 0.14560 Alpha virt. eigenvalues -- 0.16579 0.17116 0.17746 0.18602 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20493 0.24266 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30901 0.31328 0.32776 0.36084 0.43475 Alpha virt. eigenvalues -- 0.46752 0.47751 0.49762 0.50622 0.52495 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58338 0.60444 0.64151 0.65225 0.65949 Alpha virt. eigenvalues -- 0.68822 0.70221 0.72657 0.74491 0.77438 Alpha virt. eigenvalues -- 0.77585 0.80106 0.81629 0.83721 0.83792 Alpha virt. eigenvalues -- 0.84858 0.84881 0.86326 0.86488 0.88046 Alpha virt. eigenvalues -- 0.88424 0.89239 0.89326 0.90781 0.93819 Alpha virt. eigenvalues -- 0.94481 0.95441 0.96258 0.98251 1.02984 Alpha virt. eigenvalues -- 1.06449 1.08621 1.12206 1.14496 1.14722 Alpha virt. eigenvalues -- 1.19656 1.22463 1.23171 1.24554 1.29753 Alpha virt. eigenvalues -- 1.34490 1.37459 1.43126 1.44010 1.46356 Alpha virt. eigenvalues -- 1.47628 1.48039 1.54390 1.58073 1.63307 Alpha virt. eigenvalues -- 1.65281 1.65741 1.71054 1.72666 1.75638 Alpha virt. eigenvalues -- 1.76378 1.78706 1.85423 1.86721 1.89053 Alpha virt. eigenvalues -- 1.90421 1.93701 1.97103 1.98520 1.99430 Alpha virt. eigenvalues -- 2.01694 2.02784 2.02907 2.07051 2.09490 Alpha virt. eigenvalues -- 2.12024 2.15219 2.17241 2.19880 2.24153 Alpha virt. eigenvalues -- 2.24877 2.28813 2.29740 2.31928 2.32807 Alpha virt. eigenvalues -- 2.36716 2.40700 2.41058 2.44790 2.45852 Alpha virt. eigenvalues -- 2.46219 2.51499 2.54838 2.59471 2.63292 Alpha virt. eigenvalues -- 2.65854 2.68551 2.69544 2.70087 2.73520 Alpha virt. eigenvalues -- 2.75554 2.83977 2.85341 2.86957 2.93933 Alpha virt. eigenvalues -- 3.12537 3.13304 4.01605 4.11850 4.15136 Alpha virt. eigenvalues -- 4.24719 4.28714 4.38993 4.42129 4.46471 Alpha virt. eigenvalues -- 4.52189 4.64567 4.89259 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16396 -19.16387 -10.28647 -10.24268 -10.24215 1 1 C 1S 0.00002 -0.00002 -0.00006 -0.00014 -0.00016 2 2S 0.00006 -0.00006 -0.00013 -0.00023 -0.00048 3 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 4 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00003 5 2PZ -0.00003 0.00000 -0.00001 0.00015 0.00016 6 3S -0.00064 0.00067 0.00130 -0.00006 0.00142 7 3PX -0.00005 0.00004 0.00006 0.00006 0.00033 8 3PY -0.00021 0.00019 -0.00025 0.00028 0.00162 9 3PZ 0.00023 -0.00019 -0.00036 -0.00015 0.00004 10 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 11 4YY 0.00006 -0.00002 -0.00006 -0.00012 -0.00016 12 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 13 4XY -0.00001 0.00002 -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 -0.00002 16 2 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 17 2S -0.00006 0.00005 -0.00013 -0.00025 0.00048 18 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 19 2PY 0.00001 0.00002 0.00002 0.00005 0.00004 20 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 21 3S 0.00070 -0.00061 0.00132 -0.00002 -0.00143 22 3PX 0.00004 -0.00005 0.00006 0.00006 -0.00032 23 3PY -0.00020 0.00020 0.00025 -0.00033 0.00161 24 3PZ -0.00020 0.00022 -0.00036 -0.00015 -0.00004 25 4XX -0.00004 0.00007 -0.00011 -0.00014 0.00018 26 4YY -0.00002 0.00006 -0.00006 -0.00013 0.00015 27 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 28 4XY -0.00002 0.00001 0.00002 -0.00006 0.00008 29 4XZ 0.00000 -0.00002 0.00002 -0.00006 0.00005 30 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 32 2S 0.00002 -0.00010 0.00017 -0.00049 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 -0.00005 0.00014 36 3S -0.00032 0.00089 -0.00123 0.00207 -0.00435 37 3PX -0.00007 -0.00025 -0.00029 0.00113 -0.00153 38 3PY 0.00017 -0.00033 0.00060 -0.00033 0.00116 39 3PZ -0.00008 -0.00033 -0.00042 -0.00013 -0.00011 40 4XX -0.00001 0.00004 0.00004 -0.00004 0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 42 4ZZ 0.00001 0.00002 0.00005 -0.00012 0.00018 43 4XY 0.00001 0.00002 0.00004 -0.00010 0.00017 44 4XZ -0.00001 0.00001 -0.00003 -0.00010 0.00014 45 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 46 4 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 47 2S -0.00003 0.00014 -0.00006 -0.00013 0.00011 48 2PX -0.00001 0.00001 -0.00001 -0.00014 0.00013 49 2PY -0.00002 -0.00001 0.00004 0.00003 0.00001 50 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 51 3S 0.00029 -0.00096 0.00014 0.00028 0.00031 52 3PX 0.00017 -0.00049 0.00023 0.00037 -0.00039 53 3PY -0.00015 0.00003 -0.00017 0.00004 -0.00019 54 3PZ 0.00001 -0.00012 0.00008 -0.00036 0.00052 55 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 56 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 57 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 58 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 59 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 60 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 61 5 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00005 62 2S 0.00014 -0.00003 -0.00005 -0.00012 -0.00011 63 2PX 0.00001 -0.00001 -0.00001 -0.00013 -0.00014 64 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 65 2PZ -0.00002 0.00000 0.00002 0.00007 0.00001 66 3S -0.00097 0.00026 0.00014 0.00028 -0.00031 67 3PX -0.00049 0.00016 0.00022 0.00036 0.00040 68 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 69 3PZ -0.00012 0.00001 0.00008 -0.00034 -0.00054 70 4XX 0.00000 -0.00001 0.00000 -0.00004 -0.00002 71 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 72 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 73 4XY 0.00001 0.00001 0.00001 -0.00004 0.00001 74 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 75 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 76 6 C 1S -0.00001 0.00000 0.00005 -0.00006 -0.00019 77 2S -0.00010 0.00002 0.00017 -0.00046 -0.00102 78 2PX 0.00007 0.00001 0.00002 -0.00005 0.00003 79 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 80 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 81 3S 0.00090 -0.00029 -0.00122 0.00194 0.00440 82 3PX -0.00025 -0.00008 -0.00029 0.00108 0.00156 83 3PY 0.00033 -0.00016 -0.00060 0.00029 0.00117 84 3PZ -0.00033 -0.00009 -0.00042 -0.00013 0.00011 85 4XX 0.00004 -0.00001 0.00004 -0.00003 -0.00007 86 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00027 87 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 88 4XY -0.00002 -0.00001 -0.00003 0.00010 0.00017 89 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 90 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 91 7 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 92 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 93 8 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 94 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 95 9 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00001 96 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 97 10 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 98 2S 0.00005 -0.00009 0.00008 0.00039 -0.00042 99 11 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 100 2S 0.00001 -0.00003 0.00006 -0.00037 0.00026 101 12 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 102 2S -0.00009 0.00004 0.00008 0.00038 0.00043 103 13 H 1S 0.00007 -0.00002 -0.00002 -0.00005 -0.00005 104 2S -0.00003 0.00001 0.00006 -0.00036 -0.00027 105 14 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 106 2S 0.00003 -0.00003 -0.00016 -0.00016 -0.00019 107 15 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 108 2S 0.00019 0.00020 0.04856 -0.00063 -0.00001 109 2PX -0.00013 -0.00013 -0.00075 -0.00005 0.00000 110 2PY -0.00029 0.00028 0.00000 0.00000 0.00012 111 2PZ -0.00013 -0.00013 -0.00055 -0.00008 0.00000 112 3S -0.00190 -0.00197 -0.01419 0.00283 0.00004 113 3PX 0.00040 0.00041 0.00099 -0.00136 -0.00002 114 3PY 0.00078 -0.00075 0.00000 0.00000 0.00018 115 3PZ 0.00041 0.00042 0.00022 -0.00067 -0.00001 116 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 117 4YY 0.00030 0.00031 -0.00878 -0.00001 0.00000 118 4ZZ 0.00008 0.00008 -0.00871 -0.00005 0.00000 119 4XY 0.00012 -0.00012 0.00000 0.00000 0.00000 120 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 121 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 122 16 C 1S -0.00001 0.00000 -0.00015 0.71177 -0.69262 123 2S 0.00006 0.00025 -0.00042 0.03519 -0.03533 124 2PX -0.00005 0.00027 0.00001 0.00032 -0.00027 125 2PY 0.00002 0.00015 0.00014 0.00022 0.00013 126 2PZ -0.00003 0.00017 0.00000 0.00054 -0.00062 127 3S 0.00018 -0.00209 0.00097 -0.00837 0.02091 128 3PX 0.00048 -0.00111 0.00072 0.00014 0.00040 129 3PY -0.00001 -0.00074 -0.00052 -0.00071 -0.00508 130 3PZ 0.00039 -0.00072 0.00075 -0.00109 0.00364 131 4XX -0.00004 0.00014 0.00007 -0.00642 0.00596 132 4YY -0.00011 0.00009 -0.00004 -0.00645 0.00563 133 4ZZ -0.00003 0.00005 -0.00006 -0.00641 0.00592 134 4XY 0.00002 0.00009 -0.00004 0.00007 0.00005 135 4XZ -0.00002 0.00008 0.00015 0.00017 -0.00015 136 4YZ 0.00003 0.00007 0.00001 -0.00011 0.00002 137 17 C 1S 0.00000 -0.00001 -0.00015 0.69226 0.71212 138 2S 0.00024 0.00007 -0.00042 0.03420 0.03629 139 2PX 0.00028 -0.00004 0.00001 0.00032 0.00028 140 2PY -0.00015 -0.00003 -0.00014 -0.00023 0.00012 141 2PZ 0.00017 -0.00003 0.00000 0.00052 0.00064 142 3S -0.00209 0.00010 0.00097 -0.00775 -0.02111 143 3PX -0.00113 0.00043 0.00072 0.00015 -0.00040 144 3PY 0.00074 0.00004 0.00052 0.00086 -0.00505 145 3PZ -0.00074 0.00037 0.00075 -0.00098 -0.00368 146 4XX 0.00014 -0.00004 0.00007 -0.00625 -0.00614 147 4YY 0.00010 -0.00010 -0.00004 -0.00629 -0.00581 148 4ZZ 0.00005 -0.00003 -0.00006 -0.00624 -0.00609 149 4XY -0.00009 -0.00002 0.00004 -0.00007 0.00005 150 4XZ 0.00008 -0.00001 0.00015 0.00017 0.00015 151 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 152 18 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 153 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 154 19 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 155 2S 0.00012 0.00009 0.00034 0.00162 -0.00050 156 20 H 1S 0.00011 0.00006 0.00006 -0.00022 -0.00012 157 2S 0.00009 0.00012 0.00034 0.00160 0.00054 158 21 H 1S 0.00012 0.00012 -0.00019 -0.00008 0.00000 159 2S 0.00006 0.00006 0.00242 0.00011 0.00000 160 22 O 1S 0.99254 0.01886 -0.00008 -0.00004 -0.00015 161 2S 0.02572 0.00055 -0.00008 0.00003 -0.00046 162 2PX -0.00024 0.00000 -0.00008 0.00008 0.00005 163 2PY 0.00086 0.00000 0.00000 0.00003 -0.00004 164 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 165 3S 0.01302 0.00010 0.00171 0.00040 0.00429 166 3PX -0.00038 0.00009 0.00059 -0.00044 -0.00080 167 3PY 0.00038 0.00011 -0.00011 -0.00060 0.00049 168 3PZ -0.00015 0.00001 0.00043 -0.00024 -0.00002 169 4XX -0.00819 -0.00014 -0.00019 -0.00019 -0.00042 170 4YY -0.00826 -0.00019 -0.00051 -0.00004 -0.00042 171 4ZZ -0.00819 -0.00013 -0.00007 -0.00008 -0.00036 172 4XY -0.00001 0.00001 -0.00017 0.00008 0.00015 173 4XZ -0.00004 -0.00002 -0.00018 -0.00027 -0.00034 174 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 175 23 O 1S -0.01885 0.99254 -0.00008 -0.00004 0.00015 176 2S -0.00043 0.02572 -0.00008 0.00001 0.00046 177 2PX 0.00001 -0.00024 -0.00008 0.00008 -0.00005 178 2PY 0.00003 -0.00086 0.00000 -0.00003 -0.00004 179 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 180 3S -0.00040 0.01301 0.00171 0.00053 -0.00428 181 3PX 0.00011 -0.00038 0.00059 -0.00047 0.00079 182 3PY -0.00010 -0.00038 0.00011 0.00059 0.00051 183 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 184 4XX 0.00017 -0.00819 -0.00019 -0.00020 0.00042 185 4YY 0.00012 -0.00826 -0.00052 -0.00005 0.00042 186 4ZZ 0.00018 -0.00818 -0.00007 -0.00009 0.00036 187 4XY -0.00001 0.00001 0.00017 -0.00009 0.00015 188 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00033 189 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18715 -10.18710 -10.18683 -10.18667 -10.16896 1 1 C 1S 0.00038 0.01410 -0.00616 -0.00368 0.73770 2 2S -0.00007 0.00017 -0.00030 -0.00031 0.03684 3 2PX 0.00002 0.00014 0.00002 0.00001 0.00016 4 2PY -0.00006 0.00012 -0.00010 0.00000 -0.00009 5 2PZ 0.00012 0.00011 0.00002 0.00013 -0.00031 6 3S -0.00408 0.00954 -0.00157 -0.00305 -0.00919 7 3PX 0.00120 -0.00211 0.00022 0.00080 -0.00008 8 3PY -0.00051 -0.00022 0.00019 -0.00031 0.00048 9 3PZ 0.00243 -0.00501 0.00058 0.00125 0.00145 10 4XX -0.00007 -0.00027 0.00004 -0.00002 -0.00695 11 4YY 0.00003 -0.00029 0.00007 0.00001 -0.00701 12 4ZZ -0.00005 -0.00028 0.00007 0.00002 -0.00686 13 4XY 0.00001 -0.00010 0.00001 -0.00002 -0.00001 14 4XZ 0.00000 0.00000 0.00005 0.00003 0.00013 15 4YZ -0.00002 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0.00006 155 2S -0.00030 -0.00039 -0.00031 0.00102 0.00033 156 20 H 1S 0.00008 -0.00029 0.00005 -0.00014 0.00007 157 2S -0.00043 -0.00031 -0.00029 -0.00101 0.00045 158 21 H 1S -0.00003 -0.00003 0.00001 0.00000 0.00008 159 2S -0.00021 -0.00018 0.00011 0.00001 0.00064 160 22 O 1S -0.00004 0.00005 -0.00005 -0.00009 0.00006 161 2S -0.00022 0.00027 -0.00024 -0.00045 0.00033 162 2PX 0.00001 -0.00001 0.00002 0.00003 0.00002 163 2PY 0.00000 0.00001 -0.00001 -0.00001 0.00004 164 2PZ -0.00002 -0.00002 0.00003 0.00002 -0.00003 165 3S 0.00146 -0.00194 0.00135 0.00291 -0.00202 166 3PX -0.00055 0.00096 -0.00051 -0.00098 0.00020 167 3PY 0.00033 -0.00023 0.00015 0.00039 -0.00074 168 3PZ 0.00004 0.00027 -0.00031 -0.00039 -0.00005 169 4XX -0.00004 0.00002 -0.00009 -0.00014 0.00019 170 4YY -0.00012 0.00012 -0.00013 -0.00026 0.00003 171 4ZZ -0.00012 0.00019 -0.00017 -0.00027 0.00018 172 4XY -0.00004 0.00004 -0.00004 -0.00007 0.00004 173 4XZ 0.00000 -0.00003 0.00004 0.00003 -0.00003 174 4YZ 0.00000 -0.00003 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0.53324 106 2S 0.33867 107 15 C 1S 1.99201 108 2S 0.71441 109 2PX 0.70972 110 2PY 0.51691 111 2PZ 0.73159 112 3S 0.46943 113 3PX 0.23147 114 3PY 0.10867 115 3PZ 0.24875 116 4XX 0.01211 117 4YY 0.00097 118 4ZZ 0.01387 119 4XY 0.01754 120 4XZ 0.00776 121 4YZ 0.01663 122 16 C 1S 1.99235 123 2S 0.70384 124 2PX 0.59061 125 2PY 0.75226 126 2PZ 0.65193 127 3S 0.49985 128 3PX 0.22982 129 3PY 0.17311 130 3PZ 0.28466 131 4XX -0.00427 132 4YY 0.00772 133 4ZZ -0.00641 134 4XY 0.01187 135 4XZ 0.01193 136 4YZ 0.01306 137 17 C 1S 1.99235 138 2S 0.70392 139 2PX 0.59071 140 2PY 0.75199 141 2PZ 0.65212 142 3S 0.49958 143 3PX 0.23002 144 3PY 0.17280 145 3PZ 0.28466 146 4XX -0.00430 147 4YY 0.00766 148 4ZZ -0.00639 149 4XY 0.01191 150 4XZ 0.01190 151 4YZ 0.01306 152 18 H 1S 0.53879 153 2S 0.31007 154 19 H 1S 0.53158 155 2S 0.30282 156 20 H 1S 0.53159 157 2S 0.30280 158 21 H 1S 0.53920 159 2S 0.31090 160 22 O 1S 1.99239 161 2S 0.89949 162 2PX 0.91387 163 2PY 0.95103 164 2PZ 1.03239 165 3S 1.02311 166 3PX 0.50556 167 3PY 0.56752 168 3PZ 0.59974 169 4XX 0.00218 170 4YY -0.00151 171 4ZZ -0.00785 172 4XY 0.00779 173 4XZ 0.00380 174 4YZ 0.00597 175 23 O 1S 1.99239 176 2S 0.89947 177 2PX 0.91386 178 2PY 0.95060 179 2PZ 1.03284 180 3S 1.02318 181 3PX 0.50560 182 3PY 0.56720 183 3PZ 0.60018 184 4XX 0.00219 185 4YY -0.00147 186 4ZZ -0.00789 187 4XY 0.00777 188 4XZ 0.00381 189 4YZ 0.00595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882070 0.551345 -0.040421 -0.029297 -0.024945 0.528229 2 C 0.551345 4.883014 0.527882 -0.024913 -0.029306 -0.040530 3 C -0.040421 0.527882 5.034454 0.365764 -0.038479 -0.023553 4 C -0.029297 -0.024913 0.365764 5.086390 0.334337 -0.038529 5 C -0.024945 -0.029306 -0.038479 0.334337 5.085768 0.366038 6 C 0.528229 -0.040530 -0.023553 -0.038529 0.366038 5.034045 7 H 0.006847 -0.036884 0.361969 -0.051156 0.005492 0.000281 8 H -0.050651 0.368958 -0.050511 0.005176 -0.000131 0.005939 9 H 0.368943 -0.050690 0.005937 -0.000132 0.005178 -0.050527 10 H 0.002362 -0.006278 -0.032971 0.363255 -0.035398 0.002070 11 H 0.000771 0.004050 -0.039211 0.358994 -0.030694 0.002022 12 H -0.006292 0.002366 0.002076 -0.035470 0.363325 -0.033074 13 H 0.004046 0.000771 0.002018 -0.030668 0.359038 -0.039141 14 H -0.036894 0.006847 0.000276 0.005494 -0.051194 0.361988 15 C -0.000109 -0.000090 0.000364 -0.000034 -0.000033 0.000368 16 C -0.035981 -0.021851 0.159247 -0.025293 -0.012947 -0.012581 17 C -0.021564 -0.036181 -0.012695 -0.013019 -0.024994 0.158820 18 H -0.000752 -0.000771 0.001406 -0.000039 -0.000038 0.001396 19 H 0.001384 0.000183 -0.034951 -0.002562 0.000137 0.002267 20 H 0.000152 0.001391 0.002272 0.000146 -0.002545 -0.034766 21 H 0.000460 0.000463 -0.000134 0.000005 0.000005 -0.000134 22 O 0.003087 0.002979 -0.000173 0.000258 0.000859 -0.032892 23 O 0.002932 0.003102 -0.033049 0.000871 0.000256 -0.000160 7 8 9 10 11 12 1 C 0.006847 -0.050651 0.368943 0.002362 0.000771 -0.006292 2 C -0.036884 0.368958 -0.050690 -0.006278 0.004050 0.002366 3 C 0.361969 -0.050511 0.005937 -0.032971 -0.039211 0.002076 4 C -0.051156 0.005176 -0.000132 0.363255 0.358994 -0.035470 5 C 0.005492 -0.000131 0.005178 -0.035398 -0.030694 0.363325 6 C 0.000281 0.005939 -0.050527 0.002070 0.002022 -0.033074 7 H 0.607355 -0.007365 -0.000140 -0.000908 -0.001353 -0.000119 8 H -0.007365 0.612688 -0.007235 -0.000025 -0.000175 0.000005 9 H -0.000140 -0.007235 0.612752 0.000006 0.000015 -0.000024 10 H -0.000908 -0.000025 0.000006 0.608852 -0.042663 -0.011024 11 H -0.001353 -0.000175 0.000015 -0.042663 0.627336 0.004909 12 H -0.000119 0.000005 -0.000024 -0.011024 0.004909 0.608967 13 H -0.000179 0.000015 -0.000175 0.004900 -0.012261 -0.042695 14 H -0.000004 -0.000140 -0.007365 -0.000119 -0.000179 -0.000888 15 C -0.000119 -0.000234 -0.000234 0.000001 -0.000011 0.000001 16 C -0.014536 0.000652 0.000525 0.002918 -0.006440 0.000493 17 C 0.001647 0.000522 0.000661 0.000493 0.000642 0.002902 18 H -0.000006 0.001125 0.001126 0.000002 -0.000003 0.000002 19 H -0.000556 -0.000176 0.000013 -0.000344 0.008662 0.000025 20 H -0.000062 0.000013 -0.000176 0.000025 -0.000589 -0.000344 21 H 0.000001 -0.000005 -0.000005 0.000000 0.000000 0.000000 22 O -0.000020 -0.000045 0.000089 -0.000001 -0.000005 -0.000042 23 O 0.001671 0.000101 -0.000046 -0.000042 0.000187 -0.000001 13 14 15 16 17 18 1 C 0.004046 -0.036894 -0.000109 -0.035981 -0.021564 -0.000752 2 C 0.000771 0.006847 -0.000090 -0.021851 -0.036181 -0.000771 3 C 0.002018 0.000276 0.000364 0.159247 -0.012695 0.001406 4 C -0.030668 0.005494 -0.000034 -0.025293 -0.013019 -0.000039 5 C 0.359038 -0.051194 -0.000033 -0.012947 -0.024994 -0.000038 6 C -0.039141 0.361988 0.000368 -0.012581 0.158820 0.001396 7 H -0.000179 -0.000004 -0.000119 -0.014536 0.001647 -0.000006 8 H 0.000015 -0.000140 -0.000234 0.000652 0.000522 0.001125 9 H -0.000175 -0.007365 -0.000234 0.000525 0.000661 0.001126 10 H 0.004900 -0.000119 0.000001 0.002918 0.000493 0.000002 11 H -0.012261 -0.000179 -0.000011 -0.006440 0.000642 -0.000003 12 H -0.042695 -0.000888 0.000001 0.000493 0.002902 0.000002 13 H 0.627255 -0.001375 -0.000011 0.000637 -0.006430 -0.000003 14 H -0.001375 0.607347 -0.000117 0.001628 -0.014439 -0.000006 15 C -0.000011 -0.000117 4.669226 -0.053355 -0.053321 0.361537 16 C 0.000637 0.001628 -0.053355 4.932253 0.471572 0.003742 17 C -0.006430 -0.014439 -0.053321 0.471572 4.931766 0.003762 18 H -0.000003 -0.000006 0.361537 0.003742 0.003762 0.626041 19 H -0.000585 -0.000062 0.005548 0.367963 -0.040655 -0.000345 20 H 0.008620 -0.000534 0.005554 -0.040693 0.368001 -0.000344 21 H 0.000000 0.000001 0.355654 0.004165 0.004149 -0.059682 22 O 0.000186 0.001665 0.250574 -0.036299 0.226636 -0.044645 23 O -0.000005 -0.000020 0.250704 0.226509 -0.036290 -0.044644 19 20 21 22 23 1 C 0.001384 0.000152 0.000460 0.003087 0.002932 2 C 0.000183 0.001391 0.000463 0.002979 0.003102 3 C -0.034951 0.002272 -0.000134 -0.000173 -0.033049 4 C -0.002562 0.000146 0.000005 0.000258 0.000871 5 C 0.000137 -0.002545 0.000005 0.000859 0.000256 6 C 0.002267 -0.034766 -0.000134 -0.032892 -0.000160 7 H -0.000556 -0.000062 0.000001 -0.000020 0.001671 8 H -0.000176 0.000013 -0.000005 -0.000045 0.000101 9 H 0.000013 -0.000176 -0.000005 0.000089 -0.000046 10 H -0.000344 0.000025 0.000000 -0.000001 -0.000042 11 H 0.008662 -0.000589 0.000000 -0.000005 0.000187 12 H 0.000025 -0.000344 0.000000 -0.000042 -0.000001 13 H -0.000585 0.008620 0.000000 0.000186 -0.000005 14 H -0.000062 -0.000534 0.000001 0.001665 -0.000020 15 C 0.005548 0.005554 0.355654 0.250574 0.250704 16 C 0.367963 -0.040693 0.004165 -0.036299 0.226509 17 C -0.040655 0.368001 0.004149 0.226636 -0.036290 18 H -0.000345 -0.000344 -0.059682 -0.044645 -0.044644 19 H 0.562748 -0.001618 0.000067 0.002058 -0.034798 20 H -0.001618 0.562568 0.000066 -0.034806 0.002058 21 H 0.000067 0.000066 0.620140 -0.037547 -0.037571 22 O 0.002058 -0.034806 -0.037547 8.234436 -0.040866 23 O -0.034798 0.002058 -0.037571 -0.040866 8.234774 Mulliken charges: 1 1 C -0.105718 2 C -0.105855 3 C -0.157519 4 C -0.269578 5 C -0.269726 6 C -0.157576 7 H 0.128142 8 H 0.121499 9 H 0.121503 10 H 0.144889 11 H 0.125994 12 H 0.144901 13 H 0.126041 14 H 0.128089 15 C 0.208137 16 C 0.087672 17 C 0.088014 18 H 0.151140 19 H 0.165597 20 H 0.165610 21 H 0.149902 22 O -0.495486 23 O -0.495673 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015784 2 C 0.015645 3 C -0.029377 4 C 0.001305 5 C 0.001216 6 C -0.029487 15 C 0.509180 16 C 0.253268 17 C 0.253624 22 O -0.495486 23 O -0.495673 APT charges: 1 1 C -0.497244 2 C -0.497562 3 C -0.482382 4 C -0.945565 5 C -0.946106 6 C -0.481943 7 H 0.466541 8 H 0.489190 9 H 0.489209 10 H 0.558219 11 H 0.407455 12 H 0.558217 13 H 0.407804 14 H 0.466506 15 C -0.524220 16 C -0.353740 17 C -0.353547 18 H 0.304621 19 H 0.483212 20 H 0.483027 21 H 0.634263 22 O -0.332757 23 O -0.333198 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008036 2 C -0.008372 3 C -0.015841 4 C 0.020109 5 C 0.019914 6 C -0.015437 15 C 0.414663 16 C 0.129473 17 C 0.129479 22 O -0.332757 23 O -0.333198 Electronic spatial extent (au): = 1410.9214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4372 Y= 0.0003 Z= -0.6650 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6227 YY= -66.2821 ZZ= -62.7825 XY= -0.0076 XZ= 3.8737 YZ= -0.0065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0602 YY= -1.7197 ZZ= 1.7799 XY= -0.0076 XZ= 3.8737 YZ= -0.0065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3788 YYY= 0.0123 ZZZ= -3.1437 XYY= -4.3880 XXY= -0.0222 XXZ= 2.2983 XZZ= 9.8021 YZZ= -0.0131 YYZ= -2.9596 XYZ= -0.0239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7102 YYYY= -455.1849 ZZZZ= -374.2191 XXXY= -0.0954 XXXZ= 9.5804 YYYX= 0.0156 YYYZ= -0.0037 ZZZX= 10.5982 ZZZY= 0.0261 XXYY= -266.3850 XXZZ= -239.5946 YYZZ= -133.3076 XXYZ= -0.0066 YYXZ= 2.6248 ZZXY= 0.0067 N-N= 6.586002010706D+02 E-N=-2.482269253954D+03 KE= 4.957890624421D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163964 29.027138 2 O -19.163866 29.027140 3 O -10.286471 15.889739 4 O -10.242684 15.882575 5 O -10.242148 15.893706 6 O -10.187153 15.885253 7 O -10.187100 15.885629 8 O -10.186834 15.885304 9 O -10.186670 15.891384 10 O -10.168963 15.876913 11 O -10.168452 15.886248 12 O -1.082306 2.281211 13 O -0.993399 2.765550 14 O -0.837180 1.387748 15 O -0.757763 1.701622 16 O -0.738131 1.479145 17 O -0.733934 1.508581 18 O -0.638601 1.878881 19 O -0.608266 1.658054 20 O -0.605050 1.474626 21 O -0.588936 1.404263 22 O -0.528072 1.220453 23 O -0.500984 1.094925 24 O -0.491881 1.131235 25 O -0.473668 1.379905 26 O -0.455844 1.073883 27 O -0.443134 1.579053 28 O -0.425385 1.499351 29 O -0.410448 1.463035 30 O -0.399133 1.225102 31 O -0.392702 1.412497 32 O -0.383712 1.619443 33 O -0.360421 1.477464 34 O -0.355812 1.406680 35 O -0.342292 2.177505 36 O -0.331835 1.832043 37 O -0.323121 1.598349 38 O -0.319421 1.390194 39 O -0.273353 1.543159 40 O -0.198831 1.476969 41 O -0.186861 1.722578 42 V 0.005902 1.530564 43 V 0.019134 1.559281 44 V 0.078052 0.905507 45 V 0.101106 1.301752 46 V 0.106963 1.765916 47 V 0.113298 0.959911 48 V 0.129690 1.412412 49 V 0.136525 1.020856 50 V 0.141421 1.651011 51 V 0.145598 1.327097 52 V 0.165786 1.507170 53 V 0.171155 1.265953 54 V 0.177462 2.082585 55 V 0.186017 1.325422 56 V 0.193993 1.257338 57 V 0.201054 1.190011 58 V 0.204935 1.856622 59 V 0.242663 1.294969 60 V 0.243551 1.344161 61 V 0.246191 1.480063 62 V 0.309012 1.659791 63 V 0.313285 1.479180 64 V 0.327760 1.970013 65 V 0.360835 2.360624 66 V 0.434752 1.985469 67 V 0.467517 1.773621 68 V 0.477513 1.914318 69 V 0.497623 1.773439 70 V 0.506220 2.036611 71 V 0.524946 2.185584 72 V 0.535790 2.539202 73 V 0.537497 1.838693 74 V 0.567301 1.920664 75 V 0.568545 2.043200 76 V 0.577412 1.970450 77 V 0.583375 2.334171 78 V 0.604443 2.046034 79 V 0.641511 2.022069 80 V 0.652253 2.614677 81 V 0.659488 2.489179 82 V 0.688221 2.482645 83 V 0.702208 2.264363 84 V 0.726572 2.406954 85 V 0.744905 2.523470 86 V 0.774376 2.628929 87 V 0.775848 2.355944 88 V 0.801056 2.693051 89 V 0.816291 2.476818 90 V 0.837209 2.554147 91 V 0.837924 2.585209 92 V 0.848579 2.555637 93 V 0.848810 2.769761 94 V 0.863264 2.746001 95 V 0.864885 2.527352 96 V 0.880456 2.371904 97 V 0.884237 2.798098 98 V 0.892391 2.698953 99 V 0.893260 2.452441 100 V 0.907814 2.747197 101 V 0.938195 2.571818 102 V 0.944809 2.524963 103 V 0.954406 2.755081 104 V 0.962580 2.529957 105 V 0.982509 2.441958 106 V 1.029840 2.690027 107 V 1.064486 2.450676 108 V 1.086207 2.993631 109 V 1.122056 2.876955 110 V 1.144964 2.503461 111 V 1.147222 2.554057 112 V 1.196563 2.585733 113 V 1.224635 2.451808 114 V 1.231710 2.877777 115 V 1.245538 2.477266 116 V 1.297528 2.511535 117 V 1.344897 2.607472 118 V 1.374595 3.124151 119 V 1.431256 2.578211 120 V 1.440097 2.656902 121 V 1.463562 2.576102 122 V 1.476277 2.705109 123 V 1.480386 2.654473 124 V 1.543901 2.793752 125 V 1.580725 2.915920 126 V 1.633068 2.802446 127 V 1.652812 2.866696 128 V 1.657407 2.802535 129 V 1.710535 2.860737 130 V 1.726661 2.975097 131 V 1.756380 2.871381 132 V 1.763784 3.101042 133 V 1.787063 3.000078 134 V 1.854234 3.079576 135 V 1.867209 3.244148 136 V 1.890533 3.359672 137 V 1.904206 3.244858 138 V 1.937013 3.850573 139 V 1.971028 3.351342 140 V 1.985205 3.390086 141 V 1.994304 3.626775 142 V 2.016941 3.348371 143 V 2.027841 3.709637 144 V 2.029074 3.574745 145 V 2.070512 3.515194 146 V 2.094899 3.415644 147 V 2.120237 3.509944 148 V 2.152186 3.660243 149 V 2.172406 3.668555 150 V 2.198801 3.524785 151 V 2.241525 3.550045 152 V 2.248772 3.642963 153 V 2.288128 3.666559 154 V 2.297400 3.636181 155 V 2.319282 3.622274 156 V 2.328075 3.671670 157 V 2.367162 3.733041 158 V 2.406999 3.698352 159 V 2.410578 3.830597 160 V 2.447898 3.862784 161 V 2.458517 3.838684 162 V 2.462194 3.861069 163 V 2.514992 3.921565 164 V 2.548380 4.009880 165 V 2.594710 4.321193 166 V 2.632924 4.380490 167 V 2.658544 4.255528 168 V 2.685514 4.264699 169 V 2.695441 4.394418 170 V 2.700874 4.328894 171 V 2.735198 4.248802 172 V 2.755542 4.280787 173 V 2.839769 4.447835 174 V 2.853412 4.626738 175 V 2.869565 4.634550 176 V 2.939332 4.756107 177 V 3.125375 4.954689 178 V 3.133038 4.821249 179 V 4.016048 10.859796 180 V 4.118501 10.602822 181 V 4.151359 10.153149 182 V 4.247190 10.260623 183 V 4.287144 10.374749 184 V 4.389927 10.568666 185 V 4.421288 10.507607 186 V 4.464708 10.424708 187 V 4.521891 10.546755 188 V 4.645674 10.712853 189 V 4.892590 11.636068 Total kinetic energy from orbitals= 4.957890624421D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.806 0.057 173.596 -16.422 0.047 165.687 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 0.004934558 -0.015217253 0.013685008 2 6 0.005015804 0.015211798 0.013673652 3 6 -0.010976198 0.001626846 -0.018211339 4 6 0.014019171 -0.008940868 -0.000098341 5 6 0.014042714 0.008901996 -0.000122447 6 6 -0.011013895 -0.001690392 -0.018227958 7 1 0.001645752 -0.000121916 0.003600188 8 1 -0.001481020 -0.000388714 -0.000138610 9 1 -0.001467981 0.000391076 -0.000146075 10 1 -0.005667463 0.002523929 -0.003747725 11 1 -0.000748319 -0.000228707 0.004962973 12 1 -0.005670888 -0.002511104 -0.003748648 13 1 -0.000756493 0.000227188 0.004957791 14 1 0.001645784 0.000180737 0.003618192 15 6 0.022884736 -0.000052301 -0.021286129 16 6 -0.004303573 -0.014572330 0.020482509 17 6 -0.004297804 0.014612422 0.020451450 18 1 -0.008492188 0.000002641 -0.002828774 19 1 -0.000381918 0.003925148 -0.011755375 20 1 -0.000385268 -0.003912866 -0.011792380 21 1 -0.000570352 0.000014567 0.007635035 22 8 -0.003992239 -0.018071765 -0.000455822 23 8 -0.003982921 0.018089867 -0.000507174 ------------------------------------------------------------------- Cartesian Forces: Max 0.022884736 RMS 0.009288567 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015483398 RMS 0.003589620 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 --- -0.04158 0.00021 0.00190 0.00240 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02371 0.02529 0.02906 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04644 0.05189 Eigenvalues --- 0.05196 0.05538 0.07206 0.07277 0.07504 Eigenvalues --- 0.07650 0.07882 0.08526 0.09269 0.09516 Eigenvalues --- 0.09588 0.10109 0.10659 0.10980 0.11818 Eigenvalues --- 0.11896 0.12699 0.14578 0.18653 0.19121 Eigenvalues --- 0.23562 0.25505 0.25894 0.26152 0.28653 Eigenvalues --- 0.29816 0.29994 0.30414 0.31512 0.31908 Eigenvalues --- 0.32176 0.32740 0.33970 0.35262 0.35281 Eigenvalues --- 0.35973 0.36063 0.37417 0.38792 0.39131 Eigenvalues --- 0.41545 0.41728 0.43884 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 0.55233 0.55124 0.18645 -0.18639 -0.14255 D82 R21 D11 D5 D14 1 0.14225 -0.13194 -0.12191 0.12180 -0.12043 RFO step: Lambda0=4.199312261D-03 Lambda=-1.19717091D-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)= 0.03929280 RMS(Int)= 0.00049480 Iteration 2 RMS(Cart)= 0.00048723 RMS(Int)= 0.00016032 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66061 -0.01155 0.00000 0.00283 0.00254 2.66315 R2 2.62342 0.01188 0.00000 -0.00447 -0.00461 2.61881 R3 2.05230 0.00071 0.00000 0.00190 0.00190 2.05421 R4 2.62377 0.01188 0.00000 -0.00460 -0.00473 2.61903 R5 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R6 2.85381 0.00360 0.00000 0.00557 0.00553 2.85934 R7 2.05842 -0.00045 0.00000 -0.00080 -0.00080 2.05762 R8 4.04462 0.00088 0.00000 0.18430 0.18443 4.22905 R9 2.91501 0.00339 0.00000 0.01879 0.01867 2.93368 R10 2.09999 -0.00712 0.00000 -0.01743 -0.01743 2.08255 R11 2.08949 -0.00452 0.00000 -0.01018 -0.01018 2.07930 R12 2.85357 0.00361 0.00000 0.00569 0.00564 2.85921 R13 2.10004 -0.00711 0.00000 -0.01745 -0.01745 2.08259 R14 2.08947 -0.00452 0.00000 -0.01018 -0.01018 2.07929 R15 2.05826 -0.00040 0.00000 -0.00070 -0.00070 2.05756 R16 4.05131 0.00086 0.00000 0.18289 0.18301 4.23433 R17 2.07464 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R18 2.07333 -0.00177 0.00000 0.00231 0.00231 2.07564 R19 2.74602 -0.01548 0.00000 -0.04373 -0.04353 2.70248 R20 2.74579 -0.01548 0.00000 -0.04366 -0.04346 2.70233 R21 2.64440 0.00244 0.00000 -0.02296 -0.02281 2.62160 R22 2.02825 0.00526 0.00000 0.00879 0.00879 2.03705 R23 2.66752 -0.00893 0.00000 -0.03086 -0.03094 2.63657 R24 2.02800 0.00531 0.00000 0.00892 0.00892 2.03692 R25 2.66698 -0.00894 0.00000 -0.03067 -0.03076 2.63622 A1 2.06033 -0.00029 0.00000 0.00496 0.00480 2.06513 A2 2.09688 0.00015 0.00000 -0.00211 -0.00223 2.09465 A3 2.10993 -0.00012 0.00000 -0.00753 -0.00761 2.10231 A4 2.06020 -0.00031 0.00000 0.00494 0.00479 2.06498 A5 2.09698 0.00015 0.00000 -0.00217 -0.00229 2.09470 A6 2.10988 -0.00011 0.00000 -0.00748 -0.00757 2.10231 A7 2.09444 0.00007 0.00000 0.00587 0.00602 2.10046 A8 2.09632 -0.00077 0.00000 -0.00747 -0.00761 2.08870 A9 1.70297 0.00252 0.00000 0.00306 0.00307 1.70604 A10 2.01588 -0.00079 0.00000 0.00432 0.00430 2.02019 A11 1.66255 0.00102 0.00000 -0.01269 -0.01285 1.64970 A12 1.71237 0.00002 0.00000 0.00300 0.00319 1.71556 A13 1.96885 -0.00151 0.00000 -0.00030 -0.00050 1.96835 A14 1.87882 0.00169 0.00000 0.00316 0.00322 1.88204 A15 1.93885 -0.00148 0.00000 -0.00830 -0.00823 1.93062 A16 1.90616 0.00023 0.00000 -0.00333 -0.00319 1.90297 A17 1.92699 0.00171 0.00000 0.00923 0.00922 1.93621 A18 1.83865 -0.00055 0.00000 -0.00063 -0.00066 1.83800 A19 1.96895 -0.00151 0.00000 -0.00032 -0.00053 1.96842 A20 1.90606 0.00023 0.00000 -0.00332 -0.00318 1.90287 A21 1.92711 0.00171 0.00000 0.00919 0.00918 1.93629 A22 1.87875 0.00169 0.00000 0.00318 0.00324 1.88199 A23 1.93890 -0.00148 0.00000 -0.00831 -0.00824 1.93066 A24 1.83853 -0.00055 0.00000 -0.00058 -0.00061 1.83792 A25 2.09470 0.00006 0.00000 0.00575 0.00590 2.10060 A26 2.09678 -0.00076 0.00000 -0.00761 -0.00775 2.08903 A27 1.70148 0.00253 0.00000 0.00337 0.00338 1.70486 A28 2.01613 -0.00078 0.00000 0.00428 0.00426 2.02040 A29 1.66181 0.00103 0.00000 -0.01248 -0.01264 1.64917 A30 1.71226 0.00001 0.00000 0.00317 0.00336 1.71562 A31 2.03079 -0.00764 0.00000 -0.07380 -0.07372 1.95707 A32 1.89730 0.00171 0.00000 0.01536 0.01505 1.91235 A33 1.89752 0.00171 0.00000 0.01532 0.01501 1.91253 A34 1.88609 0.00076 0.00000 0.01880 0.01841 1.90450 A35 1.88610 0.00077 0.00000 0.01882 0.01842 1.90453 A36 1.85878 0.00363 0.00000 0.01214 0.01204 1.87082 A37 1.88299 -0.00060 0.00000 -0.00888 -0.00867 1.87433 A38 1.53363 0.00226 0.00000 0.00127 0.00043 1.53405 A39 1.77906 0.00557 0.00000 0.01666 0.01657 1.79563 A40 2.29918 -0.00320 0.00000 -0.03807 -0.03816 2.26102 A41 1.90605 -0.00307 0.00000 -0.00134 -0.00142 1.90462 A42 1.94721 0.00302 0.00000 0.03836 0.03849 1.98570 A43 1.88209 -0.00063 0.00000 -0.00881 -0.00859 1.87350 A44 1.53185 0.00227 0.00000 0.00174 0.00092 1.53276 A45 1.77867 0.00557 0.00000 0.01676 0.01667 1.79534 A46 2.30008 -0.00319 0.00000 -0.03828 -0.03836 2.26172 A47 1.90639 -0.00305 0.00000 -0.00139 -0.00147 1.90492 A48 1.94771 0.00302 0.00000 0.03825 0.03837 1.98607 A49 1.86979 0.00119 0.00000 -0.00283 -0.00284 1.86695 A50 1.86978 0.00120 0.00000 -0.00278 -0.00279 1.86699 D1 -0.00089 0.00000 0.00000 0.00011 0.00011 -0.00077 D2 -2.95224 0.00155 0.00000 0.02842 0.02855 -2.92370 D3 2.95089 -0.00154 0.00000 -0.02811 -0.02824 2.92265 D4 -0.00047 0.00001 0.00000 0.00019 0.00019 -0.00028 D5 -0.61760 -0.00355 0.00000 0.01797 0.01793 -0.59966 D6 2.94994 0.00062 0.00000 0.01047 0.01042 2.96036 D7 1.13602 -0.00077 0.00000 0.00669 0.00649 1.14251 D8 2.71530 -0.00203 0.00000 0.04579 0.04580 2.76110 D9 -0.00035 0.00214 0.00000 0.03829 0.03828 0.03793 D10 -1.81427 0.00075 0.00000 0.03451 0.03436 -1.77992 D11 0.61880 0.00355 0.00000 -0.01814 -0.01810 0.60070 D12 -2.95140 -0.00060 0.00000 -0.00986 -0.00981 -2.96121 D13 -1.13655 0.00080 0.00000 -0.00646 -0.00626 -1.14280 D14 -2.71450 0.00202 0.00000 -0.04604 -0.04605 -2.76055 D15 -0.00151 -0.00213 0.00000 -0.03776 -0.03776 -0.03928 D16 1.81334 -0.00074 0.00000 -0.03436 -0.03421 1.77913 D17 -0.58831 -0.00301 0.00000 0.01883 0.01875 -0.56955 D18 1.51586 -0.00251 0.00000 0.01663 0.01663 1.53250 D19 -2.76269 -0.00298 0.00000 0.01329 0.01333 -2.74935 D20 2.96298 0.00096 0.00000 0.01374 0.01362 2.97660 D21 -1.21603 0.00147 0.00000 0.01153 0.01150 -1.20453 D22 0.78860 0.00099 0.00000 0.00820 0.00820 0.79680 D23 1.18993 0.00058 0.00000 0.01595 0.01575 1.20568 D24 -2.98909 0.00108 0.00000 0.01375 0.01363 -2.97545 D25 -0.98445 0.00061 0.00000 0.01041 0.01033 -0.97412 D26 0.99922 -0.00062 0.00000 -0.00371 -0.00360 0.99562 D27 -2.95450 -0.00331 0.00000 -0.04661 -0.04656 -3.00106 D28 -1.00674 0.00051 0.00000 -0.00637 -0.00613 -1.01287 D29 -1.11702 -0.00138 0.00000 -0.00763 -0.00764 -1.12466 D30 1.21244 -0.00406 0.00000 -0.05054 -0.05060 1.16184 D31 -3.12298 -0.00025 0.00000 -0.01029 -0.01017 -3.13315 D32 3.12879 -0.00078 0.00000 -0.00997 -0.00995 3.11883 D33 -0.82494 -0.00347 0.00000 -0.05287 -0.05292 -0.87786 D34 1.12283 0.00035 0.00000 -0.01263 -0.01249 1.11034 D35 -0.00015 0.00000 0.00000 -0.00007 -0.00007 -0.00022 D36 2.08822 0.00132 0.00000 0.00147 0.00151 2.08972 D37 -2.18123 0.00176 0.00000 0.00402 0.00409 -2.17714 D38 -2.08861 -0.00132 0.00000 -0.00158 -0.00162 -2.09023 D39 -0.00024 0.00000 0.00000 -0.00005 -0.00005 -0.00029 D40 2.01350 0.00044 0.00000 0.00250 0.00254 2.01603 D41 2.18069 -0.00176 0.00000 -0.00409 -0.00416 2.17653 D42 -2.01412 -0.00044 0.00000 -0.00256 -0.00259 -2.01671 D43 -0.00038 0.00000 0.00000 -0.00001 -0.00001 -0.00039 D44 0.58821 0.00301 0.00000 -0.01873 -0.01865 0.56956 D45 -2.96049 -0.00098 0.00000 -0.01438 -0.01426 -2.97475 D46 -1.18788 -0.00060 0.00000 -0.01631 -0.01611 -1.20399 D47 -1.51585 0.00252 0.00000 -0.01653 -0.01654 -1.53239 D48 1.21864 -0.00147 0.00000 -0.01218 -0.01215 1.20649 D49 2.99125 -0.00109 0.00000 -0.01412 -0.01400 2.97725 D50 2.76285 0.00298 0.00000 -0.01326 -0.01330 2.74956 D51 -0.78584 -0.00101 0.00000 -0.00891 -0.00891 -0.79475 D52 0.98677 -0.00062 0.00000 -0.01085 -0.01076 0.97601 D53 -0.99945 0.00063 0.00000 0.00387 0.00376 -0.99569 D54 2.95425 0.00331 0.00000 0.04673 0.04668 3.00093 D55 1.00636 -0.00049 0.00000 0.00654 0.00630 1.01267 D56 1.11662 0.00138 0.00000 0.00779 0.00779 1.12442 D57 -1.21287 0.00405 0.00000 0.05065 0.05071 -1.16215 D58 3.12244 0.00025 0.00000 0.01046 0.01034 3.13278 D59 -3.12910 0.00079 0.00000 0.01016 0.01014 -3.11896 D60 0.82460 0.00347 0.00000 0.05302 0.05306 0.87766 D61 -1.12328 -0.00033 0.00000 0.01283 0.01269 -1.11060 D62 1.88985 0.00396 0.00000 0.05210 0.05232 1.94217 D63 -2.17470 -0.00393 0.00000 -0.01716 -0.01743 -2.19213 D64 -0.15185 -0.00083 0.00000 0.01997 0.01998 -0.13187 D65 -1.88920 -0.00395 0.00000 -0.05224 -0.05246 -1.94166 D66 2.17521 0.00393 0.00000 0.01703 0.01730 2.19251 D67 0.15237 0.00084 0.00000 -0.02009 -0.02010 0.13227 D68 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 D69 1.80576 0.00093 0.00000 -0.02719 -0.02686 1.77890 D70 -1.91953 -0.00472 0.00000 -0.01454 -0.01449 -1.93402 D71 -1.80847 -0.00093 0.00000 0.02780 0.02747 -1.78099 D72 -0.00284 0.00001 0.00000 0.00070 0.00069 -0.00215 D73 2.55506 -0.00564 0.00000 0.01335 0.01307 2.56813 D74 1.92052 0.00472 0.00000 0.01425 0.01420 1.93473 D75 -2.55704 0.00565 0.00000 -0.01285 -0.01258 -2.56961 D76 0.00087 0.00001 0.00000 -0.00021 -0.00021 0.00066 D77 1.89209 0.00060 0.00000 0.01099 0.01107 1.90316 D78 -0.09685 -0.00020 0.00000 0.01360 0.01350 -0.08335 D79 -2.77760 0.00603 0.00000 0.02788 0.02797 -2.74963 D80 -1.89241 -0.00058 0.00000 -0.01076 -0.01085 -1.90325 D81 0.09547 0.00018 0.00000 -0.01327 -0.01317 0.08230 D82 2.77928 -0.00602 0.00000 -0.02815 -0.02826 2.75103 Item Value Threshold Converged? Maximum Force 0.015483 0.000450 NO RMS Force 0.003590 0.000300 NO Maximum Displacement 0.190679 0.001800 NO RMS Displacement 0.039248 0.001200 NO Predicted change in Energy=-4.015129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657361 0.706574 1.484801 2 6 0 0.656175 -0.702705 1.486524 3 6 0 1.030737 -1.361810 0.326311 4 6 0 2.097522 -0.778108 -0.574093 5 6 0 2.099372 0.774327 -0.575544 6 6 0 1.033869 1.362332 0.323462 7 1 0 0.878503 -2.436812 0.243942 8 1 0 0.178942 -1.245107 2.298725 9 1 0 0.180799 1.251724 2.295575 10 1 0 3.075539 -1.138311 -0.216000 11 1 0 1.999479 -1.172133 -1.596754 12 1 0 3.078189 1.132776 -0.217821 13 1 0 2.002668 1.166753 -1.598939 14 1 0 0.882874 2.437224 0.237862 15 6 0 -2.441957 0.001465 0.278311 16 6 0 -0.672569 -0.694829 -0.962937 17 6 0 -0.672314 0.692458 -0.965332 18 1 0 -2.339371 0.003131 1.370328 19 1 0 -0.320755 -1.382539 -1.714787 20 1 0 -0.318859 1.377979 -1.718315 21 1 0 -3.493654 0.001524 -0.038520 22 8 0 -1.788720 1.151354 -0.265933 23 8 0 -1.789865 -1.150575 -0.262531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409280 0.000000 3 C 2.399942 1.385934 0.000000 4 C 2.918456 2.515812 1.513097 0.000000 5 C 2.515752 2.918315 2.553116 1.552437 0.000000 6 C 1.385816 2.399946 2.724145 2.553125 1.513030 7 H 3.386666 2.144893 1.088847 2.215059 3.531782 8 H 2.168044 1.087024 2.151649 3.485989 4.003447 9 H 1.087039 2.168026 3.380970 4.003628 3.485994 10 H 3.484811 2.990262 2.127267 1.102041 2.177236 11 H 3.850559 3.395796 2.161623 1.100320 2.200353 12 H 2.990147 3.484241 3.272782 2.177181 1.102060 13 H 3.395743 3.850714 3.323381 2.200407 1.100312 14 H 2.144962 3.386694 3.802939 3.531714 2.215113 15 C 3.399790 3.399125 3.731009 4.684144 4.685089 16 C 3.118343 2.786661 2.237918 2.798489 3.161036 17 C 2.787721 3.118166 2.964581 3.160321 2.800158 18 H 3.080315 3.079772 3.782944 4.906845 4.907505 19 H 3.944422 3.415400 2.448069 2.741275 3.436126 20 H 3.415223 3.943467 3.675371 3.434655 2.741927 21 H 4.477558 4.476915 4.739398 5.670618 5.671645 22 O 3.040758 3.533574 3.823099 4.349789 3.918580 23 O 3.534273 3.040212 2.889144 3.917599 4.350792 6 7 8 9 10 6 C 0.000000 7 H 3.803150 0.000000 8 H 3.381021 2.476223 0.000000 9 H 2.151555 4.278000 2.496833 0.000000 10 H 3.273018 2.593187 3.837385 4.516613 0.000000 11 H 3.323122 2.498832 4.300516 4.932839 1.750866 12 H 2.127188 4.218270 4.515857 3.837470 2.271089 13 H 2.161585 4.200670 4.933034 4.300426 2.894286 14 H 1.088816 4.874041 4.278111 2.476388 4.218794 15 C 3.733010 4.119688 3.536258 3.537139 5.655634 16 C 2.966254 2.626192 3.415599 3.890399 3.847454 17 C 2.240710 3.695904 3.890098 3.416737 4.237879 18 H 3.784456 4.192467 2.960053 2.960798 5.756785 19 H 3.677469 2.527120 4.046834 4.824303 3.720326 20 H 2.449280 4.453848 4.823380 4.046840 4.484485 21 H 4.741444 5.014082 4.528218 4.529084 6.669709 22 O 2.891177 4.499887 4.023951 3.232708 5.376437 23 O 3.825122 3.005181 3.231899 4.024731 4.865642 11 12 13 14 15 11 H 0.000000 12 H 2.894422 0.000000 13 H 2.338889 1.750825 0.000000 14 H 4.200009 2.593963 2.498375 0.000000 15 C 4.961810 5.656680 4.963533 4.121779 0.000000 16 C 2.787361 4.238340 3.320674 3.697441 2.270740 17 C 3.318715 3.849537 2.789613 2.628782 2.270629 18 H 5.386134 5.757454 5.387380 4.194061 1.096826 19 H 2.332743 4.485593 3.451174 4.455575 3.222950 20 H 3.448556 3.721766 2.334171 2.528397 3.223175 21 H 5.829243 6.670907 5.831142 5.016275 1.098384 22 O 4.638979 4.867182 4.018925 3.007438 1.430093 23 O 4.017430 5.377141 4.641045 4.501802 1.430010 16 17 18 19 20 16 C 0.000000 17 C 1.387289 0.000000 18 H 2.951187 2.951196 0.000000 19 H 1.077959 2.234029 3.938632 0.000000 20 H 2.234332 1.077894 3.938578 2.760521 0.000000 21 H 3.049258 3.048988 1.821325 3.846139 3.846514 22 O 2.267156 1.395029 2.073399 3.267217 2.078765 23 O 1.395215 2.267072 2.073456 2.078735 3.267530 21 22 23 21 H 0.000000 22 O 2.068967 0.000000 23 O 2.068914 2.301931 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 -0.700803 -0.706174 1.464932 2 6 0 -0.699856 0.703105 1.466220 3 6 0 -1.041015 1.361776 0.295504 4 6 0 -2.081408 0.777624 -0.634987 5 6 0 -2.083006 -0.774811 -0.635975 6 6 0 -1.043696 -1.362367 0.293472 7 1 0 -0.886623 2.436772 0.217187 8 1 0 -0.246232 1.245843 2.291619 9 1 0 -0.247661 -1.250989 2.289246 10 1 0 -3.069360 1.137803 -0.305264 11 1 0 -1.954073 1.171328 -1.654539 12 1 0 -3.071650 -1.133285 -0.306406 13 1 0 -1.956882 -1.167559 -1.656038 14 1 0 -0.890158 -2.437265 0.212603 15 6 0 2.431809 -0.001013 0.347764 16 6 0 0.698723 0.694618 -0.944046 17 6 0 0.698725 -0.692670 -0.945986 18 1 0 2.297886 -0.002335 1.436382 19 1 0 0.368566 1.382030 -1.705923 20 1 0 0.367144 -1.378489 -1.708587 21 1 0 3.492175 -0.001024 0.061283 22 8 0 1.794634 -1.151175 -0.214644 23 8 0 1.795371 1.150755 -0.211975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376600 1.0404200 0.9659426 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 653.9134601402 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000169 0.013857 -0.000061 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=164757868. 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) = -500.489120322 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002916757 -0.004694067 0.004928070 2 6 0.002939887 0.004695108 0.004926985 3 6 -0.004583671 0.000711672 -0.006773196 4 6 0.004710683 -0.002883059 0.000218573 5 6 0.004717675 0.002875947 0.000212433 6 6 -0.004622826 -0.000748908 -0.006797444 7 1 0.000899199 -0.000160942 0.001917562 8 1 -0.000908889 -0.000057083 -0.000292491 9 1 -0.000903499 0.000057721 -0.000293110 10 1 -0.001478416 0.000611344 -0.001109319 11 1 -0.000424205 -0.000040350 0.001386695 12 1 -0.001479166 -0.000604540 -0.001111254 13 1 -0.000430372 0.000035892 0.001383600 14 1 0.000906928 0.000180547 0.001933181 15 6 0.005964221 -0.000015895 -0.006583119 16 6 -0.000460058 -0.006612198 0.006945826 17 6 -0.000418053 0.006639612 0.006947469 18 1 -0.002962599 0.000000436 -0.000671495 19 1 -0.000161537 0.002435803 -0.004631213 20 1 -0.000178290 -0.002437246 -0.004646013 21 1 -0.000468338 0.000004920 0.002492289 22 8 -0.001786272 -0.004428139 -0.000189571 23 8 -0.001789158 0.004433427 -0.000194458 ------------------------------------------------------------------- Cartesian Forces: Max 0.006947469 RMS 0.003205784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003881491 RMS 0.001174184 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 --- -0.04018 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02884 0.03274 0.03486 Eigenvalues --- 0.03607 0.04079 0.04366 0.04644 0.05188 Eigenvalues --- 0.05194 0.05489 0.07205 0.07277 0.07504 Eigenvalues --- 0.07636 0.07910 0.08526 0.09238 0.09515 Eigenvalues --- 0.09553 0.10090 0.10657 0.10977 0.11814 Eigenvalues --- 0.11889 0.12696 0.14576 0.18650 0.19099 Eigenvalues --- 0.23560 0.25518 0.25893 0.26145 0.28658 Eigenvalues --- 0.29815 0.29992 0.30415 0.31512 0.31908 Eigenvalues --- 0.32138 0.32740 0.33970 0.35262 0.35281 Eigenvalues --- 0.35973 0.36065 0.37512 0.38792 0.39129 Eigenvalues --- 0.41542 0.41744 0.43864 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.55945 -0.55845 -0.17969 0.17966 0.14591 D82 R21 D11 D5 D14 1 -0.14569 0.12718 0.11969 -0.11959 0.11608 RFO step: Lambda0=5.873166567D-04 Lambda=-2.36946836D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03503340 RMS(Int)= 0.00048748 Iteration 2 RMS(Cart)= 0.00053643 RMS(Int)= 0.00009814 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66315 -0.00348 0.00000 0.00358 0.00348 2.66663 R2 2.61881 0.00388 0.00000 -0.00435 -0.00440 2.61441 R3 2.05421 0.00021 0.00000 0.00079 0.00079 2.05499 R4 2.61903 0.00388 0.00000 -0.00463 -0.00468 2.61435 R5 2.05418 0.00021 0.00000 0.00082 0.00082 2.05500 R6 2.85934 0.00121 0.00000 0.00289 0.00288 2.86222 R7 2.05762 -0.00011 0.00000 -0.00008 -0.00008 2.05755 R8 4.22905 0.00088 0.00000 0.11307 0.11311 4.34216 R9 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R10 2.08255 -0.00187 0.00000 -0.00626 -0.00626 2.07630 R11 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R12 2.85921 0.00122 0.00000 0.00304 0.00304 2.86225 R13 2.08259 -0.00187 0.00000 -0.00630 -0.00630 2.07629 R14 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R15 2.05756 -0.00010 0.00000 -0.00001 -0.00001 2.05755 R16 4.23433 0.00085 0.00000 0.10812 0.10815 4.34248 R17 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 R18 2.07564 -0.00027 0.00000 0.00265 0.00265 2.07830 R19 2.70248 -0.00359 0.00000 -0.01200 -0.01196 2.69052 R20 2.70233 -0.00359 0.00000 -0.01177 -0.01173 2.69060 R21 2.62160 0.00189 0.00000 -0.00996 -0.00989 2.61170 R22 2.03705 0.00162 0.00000 0.00453 0.00453 2.04157 R23 2.63657 -0.00146 0.00000 -0.01160 -0.01162 2.62495 R24 2.03692 0.00164 0.00000 0.00467 0.00467 2.04159 R25 2.63622 -0.00147 0.00000 -0.01114 -0.01116 2.62507 A1 2.06513 -0.00011 0.00000 0.00308 0.00302 2.06815 A2 2.09465 0.00005 0.00000 -0.00327 -0.00347 2.09118 A3 2.10231 -0.00008 0.00000 -0.00570 -0.00587 2.09644 A4 2.06498 -0.00011 0.00000 0.00326 0.00320 2.06819 A5 2.09470 0.00005 0.00000 -0.00336 -0.00354 2.09116 A6 2.10231 -0.00008 0.00000 -0.00574 -0.00590 2.09642 A7 2.10046 -0.00010 0.00000 0.00320 0.00326 2.10372 A8 2.08870 -0.00032 0.00000 -0.00953 -0.00963 2.07908 A9 1.70604 0.00112 0.00000 0.00188 0.00191 1.70795 A10 2.02019 -0.00020 0.00000 0.00418 0.00422 2.02441 A11 1.64970 0.00032 0.00000 -0.00937 -0.00945 1.64025 A12 1.71556 0.00007 0.00000 0.01310 0.01318 1.72874 A13 1.96835 -0.00044 0.00000 0.00030 0.00022 1.96857 A14 1.88204 0.00060 0.00000 0.00298 0.00300 1.88504 A15 1.93062 -0.00058 0.00000 -0.00574 -0.00571 1.92490 A16 1.90297 0.00005 0.00000 0.00054 0.00058 1.90354 A17 1.93621 0.00055 0.00000 0.00185 0.00185 1.93806 A18 1.83800 -0.00014 0.00000 0.00022 0.00021 1.83821 A19 1.96842 -0.00044 0.00000 0.00023 0.00014 1.96857 A20 1.90287 0.00004 0.00000 0.00063 0.00067 1.90355 A21 1.93629 0.00054 0.00000 0.00177 0.00178 1.93807 A22 1.88199 0.00060 0.00000 0.00299 0.00301 1.88501 A23 1.93066 -0.00058 0.00000 -0.00579 -0.00576 1.92490 A24 1.83792 -0.00014 0.00000 0.00032 0.00031 1.83824 A25 2.10060 -0.00011 0.00000 0.00295 0.00301 2.10361 A26 2.08903 -0.00032 0.00000 -0.00984 -0.00995 2.07908 A27 1.70486 0.00113 0.00000 0.00298 0.00300 1.70787 A28 2.02040 -0.00019 0.00000 0.00398 0.00401 2.02440 A29 1.64917 0.00033 0.00000 -0.00876 -0.00884 1.64033 A30 1.71562 0.00006 0.00000 0.01331 0.01340 1.72902 A31 1.95707 -0.00267 0.00000 -0.03496 -0.03495 1.92212 A32 1.91235 0.00062 0.00000 0.00454 0.00458 1.91693 A33 1.91253 0.00062 0.00000 0.00430 0.00434 1.91688 A34 1.90450 0.00032 0.00000 0.00998 0.00993 1.91443 A35 1.90453 0.00032 0.00000 0.00997 0.00991 1.91444 A36 1.87082 0.00096 0.00000 0.00813 0.00774 1.87856 A37 1.87433 -0.00033 0.00000 -0.00569 -0.00562 1.86870 A38 1.53405 0.00095 0.00000 0.00970 0.00932 1.54337 A39 1.79563 0.00235 0.00000 0.01186 0.01185 1.80748 A40 2.26102 -0.00151 0.00000 -0.03753 -0.03749 2.22353 A41 1.90462 -0.00104 0.00000 0.00245 0.00232 1.90695 A42 1.98570 0.00117 0.00000 0.02816 0.02812 2.01382 A43 1.87350 -0.00034 0.00000 -0.00475 -0.00467 1.86883 A44 1.53276 0.00096 0.00000 0.01121 0.01088 1.54364 A45 1.79534 0.00235 0.00000 0.01220 0.01220 1.80754 A46 2.26172 -0.00151 0.00000 -0.03836 -0.03832 2.22340 A47 1.90492 -0.00104 0.00000 0.00210 0.00196 1.90688 A48 1.98607 0.00117 0.00000 0.02778 0.02768 2.01376 A49 1.86695 0.00056 0.00000 -0.00231 -0.00275 1.86421 A50 1.86699 0.00056 0.00000 -0.00233 -0.00279 1.86420 D1 -0.00077 0.00000 0.00000 0.00069 0.00069 -0.00009 D2 -2.92370 0.00073 0.00000 0.03105 0.03111 -2.89259 D3 2.92265 -0.00073 0.00000 -0.03009 -0.03015 2.89250 D4 -0.00028 0.00000 0.00000 0.00027 0.00027 -0.00001 D5 -0.59966 -0.00134 0.00000 0.01135 0.01135 -0.58832 D6 2.96036 0.00040 0.00000 0.01838 0.01831 2.97867 D7 1.14251 -0.00028 0.00000 0.00354 0.00345 1.14597 D8 2.76110 -0.00062 0.00000 0.04195 0.04197 2.80306 D9 0.03793 0.00112 0.00000 0.04898 0.04893 0.08686 D10 -1.77992 0.00043 0.00000 0.03414 0.03407 -1.74584 D11 0.60070 0.00134 0.00000 -0.01248 -0.01247 0.58823 D12 -2.96121 -0.00039 0.00000 -0.01732 -0.01725 -2.97846 D13 -1.14280 0.00029 0.00000 -0.00333 -0.00325 -1.14605 D14 -2.76055 0.00062 0.00000 -0.04266 -0.04267 -2.80323 D15 -0.03928 -0.00111 0.00000 -0.04750 -0.04746 -0.08673 D16 1.77913 -0.00043 0.00000 -0.03351 -0.03345 1.74569 D17 -0.56955 -0.00117 0.00000 0.01249 0.01247 -0.55708 D18 1.53250 -0.00098 0.00000 0.01537 0.01536 1.54786 D19 -2.74935 -0.00111 0.00000 0.01428 0.01428 -2.73507 D20 2.97660 0.00052 0.00000 0.02031 0.02030 2.99691 D21 -1.20453 0.00071 0.00000 0.02319 0.02320 -1.18134 D22 0.79680 0.00058 0.00000 0.02210 0.02211 0.81892 D23 1.20568 0.00032 0.00000 0.00960 0.00955 1.21523 D24 -2.97545 0.00051 0.00000 0.01247 0.01244 -2.96301 D25 -0.97412 0.00038 0.00000 0.01138 0.01136 -0.96276 D26 0.99562 -0.00027 0.00000 -0.00257 -0.00254 0.99309 D27 -3.00106 -0.00160 0.00000 -0.04034 -0.04034 -3.04140 D28 -1.01287 -0.00004 0.00000 -0.00841 -0.00824 -1.02111 D29 -1.12466 -0.00043 0.00000 -0.00424 -0.00425 -1.12891 D30 1.16184 -0.00176 0.00000 -0.04201 -0.04206 1.11979 D31 -3.13315 -0.00019 0.00000 -0.01008 -0.00995 3.14008 D32 3.11883 -0.00030 0.00000 -0.00874 -0.00872 3.11011 D33 -0.87786 -0.00164 0.00000 -0.04651 -0.04653 -0.92438 D34 1.11034 -0.00007 0.00000 -0.01458 -0.01443 1.09591 D35 -0.00022 0.00000 0.00000 -0.00022 -0.00022 -0.00043 D36 2.08972 0.00050 0.00000 0.00412 0.00413 2.09385 D37 -2.17714 0.00067 0.00000 0.00589 0.00591 -2.17123 D38 -2.09023 -0.00050 0.00000 -0.00452 -0.00453 -2.09476 D39 -0.00029 0.00000 0.00000 -0.00018 -0.00018 -0.00047 D40 2.01603 0.00017 0.00000 0.00159 0.00160 2.01764 D41 2.17653 -0.00067 0.00000 -0.00615 -0.00617 2.17036 D42 -2.01671 -0.00017 0.00000 -0.00181 -0.00183 -2.01854 D43 -0.00039 0.00000 0.00000 -0.00004 -0.00004 -0.00043 D44 0.56956 0.00117 0.00000 -0.01185 -0.01183 0.55773 D45 -2.97475 -0.00053 0.00000 -0.02179 -0.02179 -2.99654 D46 -1.20399 -0.00033 0.00000 -0.01057 -0.01052 -1.21451 D47 -1.53239 0.00098 0.00000 -0.01481 -0.01480 -1.54719 D48 1.20649 -0.00072 0.00000 -0.02475 -0.02476 1.18173 D49 2.97725 -0.00052 0.00000 -0.01353 -0.01349 2.96376 D50 2.74956 0.00111 0.00000 -0.01383 -0.01383 2.73573 D51 -0.79475 -0.00059 0.00000 -0.02376 -0.02378 -0.81854 D52 0.97601 -0.00039 0.00000 -0.01254 -0.01251 0.96349 D53 -0.99569 0.00028 0.00000 0.00290 0.00286 -0.99283 D54 3.00093 0.00160 0.00000 0.04075 0.04074 3.04167 D55 1.01267 0.00004 0.00000 0.00887 0.00870 1.02137 D56 1.12442 0.00043 0.00000 0.00463 0.00464 1.12906 D57 -1.16215 0.00176 0.00000 0.04249 0.04252 -1.11963 D58 3.13278 0.00020 0.00000 0.01060 0.01048 -3.13993 D59 -3.11896 0.00031 0.00000 0.00908 0.00905 -3.10990 D60 0.87766 0.00164 0.00000 0.04693 0.04694 0.92460 D61 -1.11060 0.00007 0.00000 0.01505 0.01489 -1.09571 D62 1.94217 0.00147 0.00000 0.06250 0.06248 2.00465 D63 -2.19213 -0.00124 0.00000 0.02848 0.02844 -2.16369 D64 -0.13187 -0.00015 0.00000 0.05018 0.05017 -0.08170 D65 -1.94166 -0.00147 0.00000 -0.06318 -0.06316 -2.00482 D66 2.19251 0.00124 0.00000 -0.02900 -0.02896 2.16355 D67 0.13227 0.00015 0.00000 -0.05071 -0.05070 0.08157 D68 0.00005 0.00000 0.00000 -0.00019 -0.00019 -0.00014 D69 1.77890 0.00027 0.00000 -0.00789 -0.00786 1.77104 D70 -1.93402 -0.00207 0.00000 -0.01295 -0.01292 -1.94693 D71 -1.78099 -0.00026 0.00000 0.01016 0.01010 -1.77089 D72 -0.00215 0.00001 0.00000 0.00246 0.00243 0.00028 D73 2.56813 -0.00234 0.00000 -0.00260 -0.00263 2.56549 D74 1.93473 0.00207 0.00000 0.01188 0.01184 1.94657 D75 -2.56961 0.00234 0.00000 0.00418 0.00417 -2.56544 D76 0.00066 0.00000 0.00000 -0.00088 -0.00089 -0.00023 D77 1.90316 0.00032 0.00000 0.03285 0.03282 1.93598 D78 -0.08335 -0.00001 0.00000 0.03262 0.03251 -0.05084 D79 -2.74963 0.00275 0.00000 0.05632 0.05654 -2.69309 D80 -1.90325 -0.00032 0.00000 -0.03253 -0.03251 -1.93576 D81 0.08230 0.00001 0.00000 -0.03121 -0.03110 0.05120 D82 2.75103 -0.00276 0.00000 -0.05773 -0.05804 2.69299 Item Value Threshold Converged? Maximum Force 0.003881 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.217338 0.001800 NO RMS Displacement 0.035009 0.001200 NO Predicted change in Energy=-9.761307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706419 0.707148 1.508738 2 6 0 0.705570 -0.703971 1.510533 3 6 0 1.064761 -1.365756 0.349943 4 6 0 2.109789 -0.780912 -0.577393 5 6 0 2.111027 0.776934 -0.579132 6 6 0 1.066520 1.365516 0.346448 7 1 0 0.921837 -2.443394 0.288544 8 1 0 0.212612 -1.243326 2.315924 9 1 0 0.214113 1.249167 2.312733 10 1 0 3.094726 -1.140218 -0.248749 11 1 0 1.980995 -1.176299 -1.593914 12 1 0 3.096374 1.135409 -0.250825 13 1 0 1.983300 1.170265 -1.596583 14 1 0 0.925089 2.443193 0.282322 15 6 0 -2.486737 0.001969 0.241859 16 6 0 -0.701965 -0.691905 -0.955568 17 6 0 -0.701016 0.690147 -0.957480 18 1 0 -2.454381 0.003538 1.338587 19 1 0 -0.339988 -1.349390 -1.732647 20 1 0 -0.338317 1.344878 -1.736559 21 1 0 -3.530060 0.002077 -0.106007 22 8 0 -1.812678 1.149990 -0.262912 23 8 0 -1.814021 -1.148369 -0.259526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411121 0.000000 3 C 2.401697 1.383455 0.000000 4 C 2.921594 2.517377 1.514622 0.000000 5 C 2.517339 2.921488 2.559097 1.557847 0.000000 6 C 1.383487 2.401698 2.731275 2.559110 1.514636 7 H 3.385439 2.136732 1.088807 2.219218 3.540840 8 H 2.167890 1.087458 2.146212 3.490614 4.008339 9 H 1.087455 2.167903 3.378457 4.008446 3.490584 10 H 3.493642 2.998909 2.128393 1.098730 2.179975 11 H 3.846864 3.389306 2.157304 1.098287 2.204951 12 H 2.998559 3.493085 3.277835 2.179972 1.098726 13 H 3.389384 3.847016 3.326272 2.204958 1.098285 14 H 2.136764 3.385459 3.812109 3.540829 2.219228 15 C 3.506922 3.506951 3.807294 4.734145 4.734346 16 C 3.164442 2.839534 2.297771 2.838468 3.195640 17 C 2.839612 3.164355 3.008997 3.195170 2.838709 18 H 3.242634 3.242750 3.903427 5.011785 5.011860 19 H 3.978805 3.468137 2.512124 2.767524 3.443737 20 H 3.468447 3.978830 3.697250 3.443236 2.767939 21 H 4.588277 4.588275 4.815728 5.713421 5.713678 22 O 3.111383 3.594976 3.870946 4.383267 3.954064 23 O 3.594763 3.111099 2.950609 3.953777 4.383485 6 7 8 9 10 6 C 0.000000 7 H 3.812097 0.000000 8 H 3.378468 2.460372 0.000000 9 H 2.146256 4.270038 2.492495 0.000000 10 H 3.278198 2.590057 3.859373 4.535227 0.000000 11 H 3.325972 2.504196 4.291678 4.926119 1.746759 12 H 2.128378 4.222246 4.534607 3.859042 2.275629 13 H 2.157309 4.211763 4.926304 4.291737 2.896594 14 H 1.088808 4.886592 4.270079 2.460438 4.222582 15 C 3.807340 4.195278 3.624774 3.624722 5.718218 16 C 3.009280 2.693002 3.441391 3.910083 3.887857 17 C 2.297942 3.742367 3.910014 3.441549 4.273195 18 H 3.903341 4.299874 3.102049 3.101840 5.883911 19 H 3.697515 2.621881 4.087486 4.839899 3.747394 20 H 2.512551 4.476610 4.839932 4.087922 4.491666 21 H 4.815831 5.094644 4.628647 4.628647 6.724061 22 O 2.950856 4.549076 4.059576 3.278973 5.415521 23 O 3.870961 3.076100 3.278597 4.059313 4.908765 11 12 13 14 15 11 H 0.000000 12 H 2.896886 0.000000 13 H 2.346566 1.746772 0.000000 14 H 4.211403 2.590179 2.504085 0.000000 15 C 4.971821 5.718265 4.972527 4.195446 0.000000 16 C 2.800070 4.273536 3.330049 3.742794 2.258474 17 C 3.328942 3.888160 2.800807 2.693417 2.258496 18 H 5.446479 5.883727 5.446971 4.299817 1.097206 19 H 2.331560 4.492060 3.429992 4.477075 3.214557 20 H 3.428686 3.748118 2.332379 2.622665 3.214537 21 H 5.828736 6.724213 5.829547 5.094918 1.099788 22 O 4.644904 4.909088 4.023498 3.076527 1.423764 23 O 4.022874 5.415505 4.645797 4.549246 1.423802 16 17 18 19 20 16 C 0.000000 17 C 1.382054 0.000000 18 H 2.969470 2.969452 0.000000 19 H 1.080354 2.211546 3.966554 0.000000 20 H 2.211486 1.080364 3.966540 2.694271 0.000000 21 H 3.033396 3.033469 1.801094 3.827398 3.827406 22 O 2.259653 1.389126 2.071457 3.252051 2.093646 23 O 1.389065 2.259659 2.071453 2.093625 3.252016 21 22 23 21 H 0.000000 22 O 2.071648 0.000000 23 O 2.071687 2.298362 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 -0.771929 -0.705665 1.471742 2 6 0 -0.771904 0.705456 1.471806 3 6 0 -1.079714 1.365606 0.295625 4 6 0 -2.082358 0.779014 -0.676330 5 6 0 -2.082696 -0.778832 -0.676172 6 6 0 -1.079877 -1.365669 0.295476 7 1 0 -0.934781 2.443251 0.239263 8 1 0 -0.315368 1.246086 2.297552 9 1 0 -0.315411 -1.246409 2.297421 10 1 0 -3.081067 1.138151 -0.392060 11 1 0 -1.908898 1.173228 -1.686648 12 1 0 -3.081421 -1.137477 -0.391357 13 1 0 -1.909846 -1.173338 -1.686478 14 1 0 -0.935177 -2.443341 0.239024 15 6 0 2.473807 -0.000183 0.346577 16 6 0 0.743427 0.691181 -0.929552 17 6 0 0.743293 -0.690873 -0.929774 18 1 0 2.392933 -0.000424 1.440799 19 1 0 0.415860 1.347500 -1.722716 20 1 0 0.415784 -1.346771 -1.723324 21 1 0 3.531507 -0.000111 0.045238 22 8 0 1.823360 -1.149215 -0.186100 23 8 0 1.823339 1.149147 -0.185537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282368 1.0116415 0.9431699 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 650.1549961223 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000474 0.008541 -0.000171 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=164757868. 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) = -500.490149871 A.U. after 13 cycles NFock= 13 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 0.000397071 -0.000452104 0.000578998 2 6 0.000388878 0.000464209 0.000608685 3 6 -0.000532626 -0.000006152 -0.000943213 4 6 0.000509631 -0.000108520 0.000202779 5 6 0.000491620 0.000110600 0.000200568 6 6 -0.000532133 -0.000015090 -0.000916944 7 1 0.000224335 -0.000047318 0.000263108 8 1 0.000032070 0.000000729 0.000052283 9 1 0.000030257 -0.000000469 0.000053111 10 1 0.000049056 -0.000020469 -0.000075482 11 1 -0.000090566 0.000017607 0.000022634 12 1 0.000050762 0.000022519 -0.000073915 13 1 -0.000090225 -0.000020764 0.000022470 14 1 0.000214773 0.000045065 0.000257796 15 6 -0.000491050 -0.000005731 0.000082474 16 6 0.000679317 -0.001220002 0.000501323 17 6 0.000647966 0.001230316 0.000471597 18 1 -0.000191304 -0.000000376 -0.000208420 19 1 -0.000242815 0.000255569 -0.000529697 20 1 -0.000237524 -0.000253910 -0.000518569 21 1 -0.000063257 -0.000001062 -0.000240421 22 8 -0.000605451 -0.000154936 0.000093546 23 8 -0.000638784 0.000160292 0.000095290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230316 RMS 0.000399305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850507 RMS 0.000235291 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 0.00244 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02370 0.02529 0.02842 0.03202 0.03485 Eigenvalues --- 0.03607 0.04079 0.04360 0.04642 0.05188 Eigenvalues --- 0.05193 0.05463 0.07201 0.07239 0.07504 Eigenvalues --- 0.07566 0.07930 0.08525 0.09197 0.09510 Eigenvalues --- 0.09515 0.10063 0.10657 0.10972 0.11803 Eigenvalues --- 0.11866 0.12688 0.14570 0.18643 0.19022 Eigenvalues --- 0.23549 0.25512 0.25892 0.26126 0.28657 Eigenvalues --- 0.29808 0.29980 0.30415 0.31512 0.31906 Eigenvalues --- 0.32086 0.32739 0.33968 0.35262 0.35281 Eigenvalues --- 0.35973 0.36064 0.37503 0.38792 0.39115 Eigenvalues --- 0.41537 0.41739 0.43849 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56201 -0.56198 0.17485 -0.17456 -0.15451 D79 R21 D5 D11 D17 1 0.15427 0.12448 -0.11774 0.11757 -0.11196 RFO step: Lambda0=7.214566117D-06 Lambda=-1.89397247D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02401140 RMS(Int)= 0.00047708 Iteration 2 RMS(Cart)= 0.00057196 RMS(Int)= 0.00011949 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66663 -0.00030 0.00000 0.00074 0.00070 2.66733 R2 2.61441 0.00050 0.00000 -0.00055 -0.00057 2.61384 R3 2.05499 0.00003 0.00000 0.00002 0.00002 2.05502 R4 2.61435 0.00052 0.00000 -0.00016 -0.00019 2.61417 R5 2.05500 0.00002 0.00000 -0.00001 -0.00001 2.05499 R6 2.86222 0.00019 0.00000 0.00075 0.00078 2.86300 R7 2.05755 0.00000 0.00000 0.00015 0.00015 2.05770 R8 4.34216 0.00051 0.00000 0.01851 0.01850 4.36066 R9 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R10 2.07630 0.00003 0.00000 0.00010 0.00010 2.07640 R11 2.07546 -0.00002 0.00000 0.00004 0.00004 2.07550 R12 2.86225 0.00018 0.00000 0.00052 0.00054 2.86279 R13 2.07629 0.00003 0.00000 0.00015 0.00015 2.07644 R14 2.07546 -0.00002 0.00000 0.00008 0.00008 2.07553 R15 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R16 4.34248 0.00050 0.00000 0.02406 0.02405 4.36653 R17 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R18 2.07830 0.00014 0.00000 0.00206 0.00206 2.08036 R19 2.69052 0.00008 0.00000 0.00020 0.00018 2.69070 R20 2.69060 0.00007 0.00000 -0.00025 -0.00027 2.69033 R21 2.61170 0.00085 0.00000 0.00049 0.00049 2.61219 R22 2.04157 0.00014 0.00000 0.00095 0.00095 2.04253 R23 2.62495 0.00073 0.00000 0.00114 0.00115 2.62611 R24 2.04159 0.00014 0.00000 0.00081 0.00081 2.04241 R25 2.62507 0.00071 0.00000 0.00035 0.00035 2.62542 A1 2.06815 0.00000 0.00000 0.00085 0.00086 2.06901 A2 2.09118 -0.00003 0.00000 -0.00052 -0.00053 2.09065 A3 2.09644 0.00003 0.00000 0.00026 0.00025 2.09669 A4 2.06819 -0.00001 0.00000 0.00045 0.00047 2.06865 A5 2.09116 -0.00003 0.00000 -0.00040 -0.00041 2.09075 A6 2.09642 0.00003 0.00000 0.00045 0.00044 2.09685 A7 2.10372 -0.00013 0.00000 -0.00017 -0.00018 2.10354 A8 2.07908 -0.00001 0.00000 -0.00184 -0.00188 2.07720 A9 1.70795 0.00034 0.00000 0.00039 0.00042 1.70837 A10 2.02441 0.00000 0.00000 -0.00032 -0.00029 2.02412 A11 1.64025 -0.00002 0.00000 -0.00033 -0.00037 1.63988 A12 1.72874 -0.00001 0.00000 0.00572 0.00573 1.73447 A13 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A14 1.88504 0.00007 0.00000 0.00069 0.00069 1.88573 A15 1.92490 -0.00007 0.00000 -0.00134 -0.00134 1.92357 A16 1.90354 -0.00002 0.00000 0.00131 0.00131 1.90485 A17 1.93806 0.00002 0.00000 -0.00109 -0.00108 1.93698 A18 1.83821 0.00000 0.00000 0.00008 0.00008 1.83829 A19 1.96857 0.00001 0.00000 0.00043 0.00041 1.96898 A20 1.90355 -0.00002 0.00000 0.00122 0.00121 1.90476 A21 1.93807 0.00002 0.00000 -0.00101 -0.00100 1.93707 A22 1.88501 0.00006 0.00000 0.00095 0.00095 1.88596 A23 1.92490 -0.00007 0.00000 -0.00138 -0.00138 1.92352 A24 1.83824 0.00000 0.00000 -0.00014 -0.00014 1.83810 A25 2.10361 -0.00012 0.00000 0.00064 0.00063 2.10424 A26 2.07908 -0.00001 0.00000 -0.00168 -0.00171 2.07737 A27 1.70787 0.00034 0.00000 -0.00088 -0.00085 1.70702 A28 2.02440 0.00000 0.00000 -0.00016 -0.00013 2.02428 A29 1.64033 -0.00002 0.00000 -0.00166 -0.00170 1.63862 A30 1.72902 -0.00002 0.00000 0.00563 0.00564 1.73466 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91693 0.00009 0.00000 -0.00201 -0.00185 1.91508 A33 1.91688 0.00009 0.00000 -0.00160 -0.00143 1.91544 A34 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A35 1.91444 -0.00002 0.00000 0.00095 0.00110 1.91554 A36 1.87856 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86870 -0.00012 0.00000 -0.00037 -0.00036 1.86834 A38 1.54337 0.00000 0.00000 0.00475 0.00472 1.54809 A39 1.80748 0.00079 0.00000 0.00158 0.00170 1.80919 A40 2.22353 -0.00006 0.00000 -0.00658 -0.00652 2.21700 A41 1.90695 -0.00029 0.00000 0.00003 -0.00018 1.90676 A42 2.01382 0.00005 0.00000 0.00329 0.00339 2.01721 A43 1.86883 -0.00012 0.00000 -0.00195 -0.00194 1.86689 A44 1.54364 -0.00001 0.00000 0.00260 0.00256 1.54620 A45 1.80754 0.00078 0.00000 0.00144 0.00156 1.80909 A46 2.22340 -0.00006 0.00000 -0.00544 -0.00537 2.21803 A47 1.90688 -0.00029 0.00000 0.00054 0.00033 1.90721 A48 2.01376 0.00004 0.00000 0.00387 0.00399 2.01774 A49 1.86421 0.00037 0.00000 0.00222 0.00138 1.86558 A50 1.86420 0.00037 0.00000 0.00225 0.00145 1.86565 D1 -0.00009 0.00000 0.00000 -0.00035 -0.00035 -0.00044 D2 -2.89259 0.00002 0.00000 -0.00263 -0.00262 -2.89521 D3 2.89250 -0.00002 0.00000 0.00230 0.00228 2.89478 D4 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D5 -0.58832 -0.00023 0.00000 0.00349 0.00348 -0.58483 D6 2.97867 0.00011 0.00000 0.00674 0.00672 2.98539 D7 1.14597 -0.00008 0.00000 0.00112 0.00109 1.14705 D8 2.80306 -0.00020 0.00000 0.00094 0.00095 2.80401 D9 0.08686 0.00014 0.00000 0.00420 0.00419 0.09105 D10 -1.74584 -0.00005 0.00000 -0.00142 -0.00145 -1.74729 D11 0.58823 0.00023 0.00000 -0.00166 -0.00166 0.58656 D12 -2.97846 -0.00011 0.00000 -0.00793 -0.00791 -2.98638 D13 -1.14605 0.00008 0.00000 -0.00148 -0.00144 -1.14749 D14 -2.80323 0.00020 0.00000 0.00050 0.00049 -2.80274 D15 -0.08673 -0.00014 0.00000 -0.00577 -0.00577 -0.09250 D16 1.74569 0.00005 0.00000 0.00068 0.00071 1.74639 D17 -0.55708 -0.00022 0.00000 0.00039 0.00039 -0.55669 D18 1.54786 -0.00020 0.00000 0.00277 0.00276 1.55062 D19 -2.73507 -0.00020 0.00000 0.00254 0.00254 -2.73254 D20 2.99691 0.00012 0.00000 0.00683 0.00684 3.00374 D21 -1.18134 0.00014 0.00000 0.00921 0.00921 -1.17213 D22 0.81892 0.00014 0.00000 0.00898 0.00898 0.82790 D23 1.21523 0.00014 0.00000 0.00061 0.00063 1.21585 D24 -2.96301 0.00016 0.00000 0.00299 0.00299 -2.96002 D25 -0.96276 0.00016 0.00000 0.00276 0.00277 -0.95999 D26 0.99309 -0.00011 0.00000 -0.00104 -0.00108 0.99201 D27 -3.04140 -0.00020 0.00000 -0.00638 -0.00636 -3.04776 D28 -1.02111 -0.00009 0.00000 -0.00164 -0.00149 -1.02260 D29 -1.12891 -0.00003 0.00000 -0.00086 -0.00089 -1.12980 D30 1.11979 -0.00012 0.00000 -0.00620 -0.00617 1.11362 D31 3.14008 -0.00001 0.00000 -0.00146 -0.00130 3.13878 D32 3.11011 -0.00003 0.00000 -0.00138 -0.00143 3.10867 D33 -0.92438 -0.00012 0.00000 -0.00672 -0.00671 -0.93110 D34 1.09591 -0.00001 0.00000 -0.00198 -0.00185 1.09406 D35 -0.00043 0.00000 0.00000 0.00256 0.00256 0.00212 D36 2.09385 0.00007 0.00000 0.00486 0.00485 2.09870 D37 -2.17123 0.00007 0.00000 0.00484 0.00484 -2.16639 D38 -2.09476 -0.00007 0.00000 0.00052 0.00052 -2.09423 D39 -0.00047 0.00000 0.00000 0.00282 0.00282 0.00235 D40 2.01764 0.00000 0.00000 0.00280 0.00280 2.02044 D41 2.17036 -0.00007 0.00000 0.00026 0.00027 2.17063 D42 -2.01854 0.00000 0.00000 0.00257 0.00256 -2.01598 D43 -0.00043 0.00000 0.00000 0.00255 0.00255 0.00211 D44 0.55773 0.00022 0.00000 -0.00464 -0.00465 0.55309 D45 -2.99654 -0.00011 0.00000 -0.00816 -0.00817 -3.00471 D46 -1.21451 -0.00015 0.00000 -0.00271 -0.00272 -1.21723 D47 -1.54719 0.00020 0.00000 -0.00708 -0.00707 -1.55426 D48 1.18173 -0.00013 0.00000 -0.01060 -0.01060 1.17113 D49 2.96376 -0.00016 0.00000 -0.00514 -0.00515 2.95861 D50 2.73573 0.00020 0.00000 -0.00671 -0.00671 2.72902 D51 -0.81854 -0.00013 0.00000 -0.01023 -0.01024 -0.82877 D52 0.96349 -0.00017 0.00000 -0.00478 -0.00478 0.95871 D53 -0.99283 0.00011 0.00000 -0.00068 -0.00064 -0.99347 D54 3.04167 0.00020 0.00000 0.00457 0.00455 3.04622 D55 1.02137 0.00009 0.00000 -0.00021 -0.00036 1.02101 D56 1.12906 0.00003 0.00000 -0.00051 -0.00048 1.12858 D57 -1.11963 0.00012 0.00000 0.00474 0.00471 -1.11492 D58 -3.13993 0.00001 0.00000 -0.00005 -0.00020 -3.14014 D59 -3.10990 0.00003 0.00000 -0.00013 -0.00008 -3.10998 D60 0.92460 0.00012 0.00000 0.00511 0.00511 0.92971 D61 -1.09571 0.00001 0.00000 0.00033 0.00020 -1.09551 D62 2.00465 0.00017 0.00000 0.06566 0.06556 2.07021 D63 -2.16369 0.00022 0.00000 0.06525 0.06534 -2.09835 D64 -0.08170 0.00009 0.00000 0.06782 0.06781 -0.01389 D65 -2.00482 -0.00016 0.00000 -0.06438 -0.06428 -2.06910 D66 2.16355 -0.00022 0.00000 -0.06424 -0.06433 2.09922 D67 0.08157 -0.00009 0.00000 -0.06680 -0.06679 0.01477 D68 -0.00014 0.00000 0.00000 0.00100 0.00099 0.00086 D69 1.77104 -0.00014 0.00000 0.00031 0.00030 1.77134 D70 -1.94693 -0.00071 0.00000 0.00005 0.00000 -1.94693 D71 -1.77089 0.00013 0.00000 -0.00198 -0.00197 -1.77287 D72 0.00028 0.00000 0.00000 -0.00267 -0.00267 -0.00239 D73 2.56549 -0.00058 0.00000 -0.00293 -0.00296 2.56253 D74 1.94657 0.00071 0.00000 0.00266 0.00270 1.94927 D75 -2.56544 0.00058 0.00000 0.00196 0.00200 -2.56344 D76 -0.00023 0.00001 0.00000 0.00171 0.00171 0.00148 D77 1.93598 0.00018 0.00000 0.04107 0.04105 1.97703 D78 -0.05084 0.00005 0.00000 0.04070 0.04071 -0.01013 D79 -2.69309 0.00058 0.00000 0.04820 0.04826 -2.64483 D80 -1.93576 -0.00019 0.00000 -0.04212 -0.04210 -1.97786 D81 0.05120 -0.00006 0.00000 -0.04341 -0.04341 0.00779 D82 2.69299 -0.00058 0.00000 -0.04690 -0.04694 2.64605 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.179195 0.001800 NO RMS Displacement 0.023969 0.001200 NO Predicted change in Energy=-9.487754D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730033 0.707642 1.517014 2 6 0 0.728201 -0.703846 1.518726 3 6 0 1.077316 -1.366321 0.355574 4 6 0 2.113977 -0.781276 -0.581652 5 6 0 2.115047 0.776946 -0.584454 6 6 0 1.081263 1.366744 0.352787 7 1 0 0.939198 -2.444999 0.300345 8 1 0 0.243178 -1.242522 2.329367 9 1 0 0.246388 1.249456 2.326403 10 1 0 3.102120 -1.141651 -0.263810 11 1 0 1.973660 -1.176260 -1.596827 12 1 0 3.104483 1.137010 -0.270212 13 1 0 1.973128 1.168571 -1.600725 14 1 0 0.945054 2.445508 0.294751 15 6 0 -2.517795 0.001006 0.222642 16 6 0 -0.708383 -0.691731 -0.940978 17 6 0 -0.708567 0.690582 -0.942784 18 1 0 -2.549207 0.002012 1.319243 19 1 0 -0.352661 -1.343563 -1.726365 20 1 0 -0.351438 1.341299 -1.728368 21 1 0 -3.540069 0.001225 -0.185875 22 8 0 -1.814881 1.149969 -0.239062 23 8 0 -1.816077 -1.149109 -0.237404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402264 1.383357 0.000000 4 C 2.921742 2.517529 1.515036 0.000000 5 C 2.517784 2.922234 2.560104 1.558225 0.000000 6 C 1.383186 2.402376 2.733069 2.560012 1.514923 7 H 3.385731 2.135552 1.088885 2.219458 3.542092 8 H 2.167968 1.087455 2.146385 3.490940 4.009052 9 H 1.087468 2.167920 3.378890 4.008559 3.491167 10 H 3.495428 3.000767 2.129307 1.098781 2.181316 11 H 3.845998 3.388364 2.156716 1.098308 2.204519 12 H 3.002757 3.497966 3.281414 2.181266 1.098807 13 H 3.387925 3.845356 3.324946 2.204598 1.098325 14 H 2.135495 3.385789 3.814608 3.542117 2.219455 15 C 3.566947 3.565548 3.848646 4.765728 4.766205 16 C 3.173170 2.848519 2.307561 2.846550 3.202480 17 C 2.849643 3.172973 3.017608 3.203675 2.847570 18 H 3.360125 3.358487 3.994079 5.096296 5.097044 19 H 3.987377 3.479672 2.525831 2.776839 3.448202 20 H 3.479024 3.986460 3.703426 3.449429 2.776794 21 H 4.651088 4.649830 4.845987 5.721642 5.721971 22 O 3.123466 3.604679 3.879447 4.391241 3.962673 23 O 3.606685 3.123396 2.961508 3.962213 4.391340 6 7 8 9 10 6 C 0.000000 7 H 3.814749 0.000000 8 H 3.378983 2.459131 0.000000 9 H 2.146144 4.270116 2.491982 0.000000 10 H 3.279650 2.587512 3.861126 4.536718 0.000000 11 H 3.326294 2.505807 4.291148 4.925373 1.746869 12 H 2.129395 4.224308 4.539499 3.863128 2.278671 13 H 2.156595 4.212002 4.924603 4.290747 2.898119 14 H 1.088877 4.890513 4.270112 2.458920 4.222870 15 C 3.851674 4.235537 3.688850 3.691225 5.755497 16 C 3.018936 2.707277 3.450216 3.918618 3.896270 17 C 2.310668 3.753979 3.917866 3.451356 4.282455 18 H 3.997105 4.381209 3.219725 3.222707 5.979258 19 H 3.704696 2.643788 4.100512 4.848457 3.757040 20 H 2.526754 4.485250 4.847155 4.099634 4.498560 21 H 4.848867 5.126817 4.710234 4.712417 6.740246 22 O 2.963937 4.560669 4.068961 3.292467 5.424854 23 O 3.882321 3.091933 3.292046 4.071852 4.918274 11 12 13 14 15 11 H 0.000000 12 H 2.896530 0.000000 13 H 2.344835 1.746776 0.000000 14 H 4.213466 2.587369 2.506059 0.000000 15 C 4.986942 5.757032 4.985605 4.239353 0.000000 16 C 2.803259 4.281608 3.329638 3.755415 2.260059 17 C 3.332748 3.897563 2.802293 2.710299 2.259876 18 H 5.508913 5.981538 5.508048 4.385216 1.097051 19 H 2.335924 4.497273 3.425769 4.486204 3.208473 20 H 3.429503 3.756507 2.334467 2.644462 3.208727 21 H 5.811924 6.741453 5.810321 5.130482 1.100878 22 O 4.648431 4.919479 4.025355 3.095257 1.423859 23 O 4.026274 5.425802 4.646327 4.563803 1.423662 16 17 18 19 20 16 C 0.000000 17 C 1.382314 0.000000 18 H 2.996417 2.996473 0.000000 19 H 1.080859 2.208713 3.988875 0.000000 20 H 2.209209 1.080795 3.988962 2.684863 0.000000 21 H 3.011447 3.010902 1.801995 3.786969 3.787143 22 O 2.260284 1.389314 2.070110 3.250824 2.096737 23 O 1.389676 2.260222 2.070195 2.096761 3.251196 21 22 23 21 H 0.000000 22 O 2.073335 0.000000 23 O 2.073179 2.299079 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 -0.796209 -0.707387 1.471473 2 6 0 -0.794641 0.704102 1.472939 3 6 0 -1.090275 1.366265 0.294883 4 6 0 -2.082906 0.780863 -0.688643 5 6 0 -2.083644 -0.777360 -0.691130 6 6 0 -1.093734 -1.366801 0.292552 7 1 0 -0.949916 2.444949 0.245779 8 1 0 -0.347274 1.243029 2.304792 9 1 0 -0.350021 -1.248950 2.302262 10 1 0 -3.084600 1.141170 -0.416415 11 1 0 -1.896354 1.175637 -1.696429 12 1 0 -3.086371 -1.137492 -0.422389 13 1 0 -1.895338 -1.169195 -1.699755 14 1 0 -0.954873 -2.445559 0.241057 15 6 0 2.507332 -0.000586 0.326847 16 6 0 0.752947 0.691633 -0.918478 17 6 0 0.753393 -0.690680 -0.919953 18 1 0 2.488553 -0.001340 1.423737 19 1 0 0.433436 1.343238 -1.719466 20 1 0 0.432656 -1.341625 -1.720900 21 1 0 3.547222 -0.000753 -0.034484 22 8 0 1.826421 -1.149752 -0.166259 23 8 0 1.827241 1.149326 -0.165081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294617 1.0021150 0.9342572 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 648.8467864696 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000474 0.002194 0.000183 Ang= -0.26 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=164757868. 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) = -500.490277484 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 0.000114120 0.000057455 -0.000074053 2 6 0.000114082 -0.000077096 -0.000124917 3 6 0.000079601 -0.000013164 0.000122430 4 6 -0.000091618 0.000076731 -0.000038577 5 6 -0.000047571 -0.000083686 -0.000033931 6 6 0.000027330 0.000034291 0.000059598 7 1 -0.000011991 0.000015199 -0.000040457 8 1 -0.000009704 -0.000015423 -0.000027855 9 1 -0.000002171 0.000016440 -0.000025876 10 1 -0.000039512 0.000015383 0.000017826 11 1 0.000025191 0.000015439 0.000008785 12 1 -0.000044252 -0.000015117 0.000015202 13 1 0.000024249 -0.000015493 0.000010786 14 1 0.000006709 -0.000010401 -0.000028633 15 6 -0.000011483 0.000019637 0.000307356 16 6 -0.000156825 0.000199313 -0.000129060 17 6 -0.000028401 -0.000201870 -0.000048545 18 1 -0.000162598 -0.000001002 -0.000376741 19 1 0.000058943 -0.000074699 0.000116597 20 1 0.000038901 0.000070048 0.000093613 21 1 0.000008058 0.000001687 -0.000181315 22 8 0.000011906 -0.000165174 0.000186673 23 8 0.000097036 0.000151500 0.000191097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376741 RMS 0.000101523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371537 RMS 0.000069902 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 --- -0.03892 0.00022 0.00082 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02833 0.03215 0.03485 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05187 Eigenvalues --- 0.05192 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07547 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09514 0.10052 0.10656 0.10970 0.11803 Eigenvalues --- 0.11869 0.12683 0.14569 0.18639 0.18999 Eigenvalues --- 0.23518 0.25512 0.25891 0.26096 0.28657 Eigenvalues --- 0.29782 0.29951 0.30414 0.31512 0.31905 Eigenvalues --- 0.32074 0.32721 0.33949 0.35261 0.35280 Eigenvalues --- 0.35973 0.36063 0.37481 0.38792 0.39111 Eigenvalues --- 0.41535 0.41724 0.43839 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56193 -0.56158 0.17463 -0.17432 -0.15280 D79 R21 D5 D11 D17 1 0.15275 0.12458 -0.11768 0.11758 -0.11194 RFO step: Lambda0=2.262099918D-07 Lambda=-1.62214655D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04095877 RMS(Int)= 0.00185703 Iteration 2 RMS(Cart)= 0.00224393 RMS(Int)= 0.00052724 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00052724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00021 -0.00036 2.66697 R2 2.61384 -0.00013 0.00000 0.00143 0.00135 2.61520 R3 2.05502 -0.00001 0.00000 -0.00045 -0.00045 2.05456 R4 2.61417 -0.00017 0.00000 -0.00144 -0.00152 2.61265 R5 2.05499 -0.00001 0.00000 -0.00024 -0.00024 2.05475 R6 2.86300 -0.00006 0.00000 -0.00112 -0.00101 2.86200 R7 2.05770 -0.00001 0.00000 0.00001 0.00001 2.05771 R8 4.36066 0.00003 0.00000 0.02220 0.02215 4.38281 R9 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R10 2.07640 -0.00004 0.00000 0.00004 0.00004 2.07644 R11 2.07550 -0.00002 0.00000 0.00023 0.00023 2.07573 R12 2.86279 -0.00004 0.00000 0.00084 0.00097 2.86376 R13 2.07644 -0.00004 0.00000 -0.00039 -0.00039 2.07606 R14 2.07553 -0.00002 0.00000 -0.00006 -0.00006 2.07547 R15 2.05768 -0.00001 0.00000 0.00016 0.00016 2.05784 R16 4.36653 0.00002 0.00000 -0.02822 -0.02825 4.33828 R17 2.07313 -0.00037 0.00000 -0.00255 -0.00255 2.07057 R18 2.08036 0.00006 0.00000 0.00411 0.00411 2.08447 R19 2.69070 -0.00013 0.00000 -0.00454 -0.00457 2.68613 R20 2.69033 -0.00010 0.00000 -0.00099 -0.00115 2.68918 R21 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R22 2.04253 -0.00002 0.00000 0.00003 0.00003 2.04256 R23 2.62611 0.00003 0.00000 -0.00307 -0.00313 2.62298 R24 2.04241 -0.00001 0.00000 0.00112 0.00112 2.04352 R25 2.62542 0.00008 0.00000 0.00317 0.00331 2.62873 A1 2.06901 0.00000 0.00000 -0.00177 -0.00169 2.06733 A2 2.09065 0.00002 0.00000 0.00089 0.00083 2.09149 A3 2.09669 -0.00003 0.00000 0.00112 0.00108 2.09777 A4 2.06865 0.00001 0.00000 0.00144 0.00153 2.07018 A5 2.09075 0.00002 0.00000 0.00007 0.00001 2.09075 A6 2.09685 -0.00003 0.00000 -0.00029 -0.00034 2.09651 A7 2.10354 -0.00002 0.00000 0.00383 0.00375 2.10729 A8 2.07720 0.00002 0.00000 0.00068 0.00056 2.07776 A9 1.70837 0.00006 0.00000 -0.00894 -0.00881 1.69956 A10 2.02412 0.00000 0.00000 -0.00017 -0.00002 2.02410 A11 1.63988 -0.00007 0.00000 -0.00318 -0.00336 1.63653 A12 1.73447 -0.00001 0.00000 0.00204 0.00208 1.73655 A13 1.96898 0.00002 0.00000 0.00003 -0.00007 1.96891 A14 1.88573 -0.00003 0.00000 0.00109 0.00112 1.88685 A15 1.92357 0.00002 0.00000 -0.00045 -0.00042 1.92315 A16 1.90485 0.00000 0.00000 -0.00011 -0.00010 1.90475 A17 1.93698 -0.00002 0.00000 0.00034 0.00039 1.93737 A18 1.83829 0.00001 0.00000 -0.00094 -0.00095 1.83734 A19 1.96898 0.00001 0.00000 0.00001 -0.00007 1.96891 A20 1.90476 0.00000 0.00000 0.00076 0.00076 1.90552 A21 1.93707 -0.00001 0.00000 -0.00049 -0.00044 1.93663 A22 1.88596 -0.00002 0.00000 -0.00099 -0.00096 1.88499 A23 1.92352 0.00002 0.00000 -0.00002 0.00000 1.92353 A24 1.83810 0.00000 0.00000 0.00077 0.00076 1.83886 A25 2.10424 -0.00003 0.00000 -0.00240 -0.00249 2.10175 A26 2.07737 0.00002 0.00000 -0.00088 -0.00100 2.07637 A27 1.70702 0.00006 0.00000 0.00280 0.00294 1.70996 A28 2.02428 0.00001 0.00000 -0.00168 -0.00155 2.02273 A29 1.63862 -0.00006 0.00000 0.00769 0.00752 1.64614 A30 1.73466 0.00000 0.00000 0.00144 0.00147 1.73613 A31 1.92233 0.00000 0.00000 -0.00065 -0.00069 1.92164 A32 1.91508 0.00006 0.00000 -0.00035 0.00040 1.91548 A33 1.91544 0.00007 0.00000 -0.00378 -0.00302 1.91242 A34 1.91551 -0.00001 0.00000 0.00220 0.00287 1.91839 A35 1.91554 -0.00002 0.00000 0.00207 0.00274 1.91828 A36 1.87945 -0.00010 0.00000 0.00053 -0.00232 1.87713 A37 1.86834 0.00000 0.00000 -0.00628 -0.00624 1.86210 A38 1.54809 -0.00014 0.00000 -0.00942 -0.00949 1.53860 A39 1.80919 0.00016 0.00000 -0.00773 -0.00718 1.80201 A40 2.21700 0.00009 0.00000 0.00538 0.00554 2.22254 A41 1.90676 -0.00005 0.00000 0.00137 0.00031 1.90707 A42 2.01721 -0.00004 0.00000 0.00665 0.00707 2.02428 A43 1.86689 0.00000 0.00000 0.00648 0.00646 1.87335 A44 1.54620 -0.00014 0.00000 0.00768 0.00758 1.55379 A45 1.80909 0.00018 0.00000 -0.00641 -0.00581 1.80328 A46 2.21803 0.00008 0.00000 -0.00376 -0.00356 2.21447 A47 1.90721 -0.00006 0.00000 -0.00283 -0.00371 1.90349 A48 2.01774 -0.00004 0.00000 0.00175 0.00221 2.01995 A49 1.86558 0.00010 0.00000 0.00200 -0.00140 1.86418 A50 1.86565 0.00011 0.00000 0.00137 -0.00248 1.86317 D1 -0.00044 0.00000 0.00000 0.00426 0.00426 0.00382 D2 -2.89521 0.00003 0.00000 -0.00118 -0.00113 -2.89634 D3 2.89478 -0.00002 0.00000 0.00550 0.00546 2.90024 D4 0.00001 0.00000 0.00000 0.00006 0.00007 0.00008 D5 -0.58483 0.00000 0.00000 -0.00684 -0.00684 -0.59167 D6 2.98539 0.00000 0.00000 0.00660 0.00655 2.99194 D7 1.14705 -0.00005 0.00000 0.00344 0.00330 1.15036 D8 2.80401 0.00002 0.00000 -0.00805 -0.00800 2.79602 D9 0.09105 0.00002 0.00000 0.00539 0.00539 0.09644 D10 -1.74729 -0.00003 0.00000 0.00223 0.00214 -1.74514 D11 0.58656 -0.00001 0.00000 -0.00891 -0.00891 0.57765 D12 -2.98638 0.00001 0.00000 0.00238 0.00244 -2.98393 D13 -1.14749 0.00004 0.00000 -0.00050 -0.00033 -1.14782 D14 -2.80274 -0.00002 0.00000 -0.00339 -0.00345 -2.80619 D15 -0.09250 -0.00001 0.00000 0.00789 0.00791 -0.08459 D16 1.74639 0.00003 0.00000 0.00502 0.00513 1.75152 D17 -0.55669 0.00000 0.00000 0.01675 0.01679 -0.53990 D18 1.55062 -0.00001 0.00000 0.01738 0.01738 1.56800 D19 -2.73254 -0.00001 0.00000 0.01663 0.01665 -2.71589 D20 3.00374 -0.00001 0.00000 0.00563 0.00567 3.00941 D21 -1.17213 -0.00002 0.00000 0.00626 0.00626 -1.16587 D22 0.82790 -0.00002 0.00000 0.00551 0.00552 0.83342 D23 1.21585 0.00003 0.00000 0.00500 0.00505 1.22091 D24 -2.96002 0.00002 0.00000 0.00563 0.00564 -2.95438 D25 -0.95999 0.00002 0.00000 0.00488 0.00491 -0.95508 D26 0.99201 -0.00003 0.00000 0.00793 0.00774 0.99975 D27 -3.04776 0.00001 0.00000 0.00880 0.00888 -3.03888 D28 -1.02260 -0.00005 0.00000 0.01251 0.01315 -1.00945 D29 -1.12980 -0.00001 0.00000 0.00615 0.00600 -1.12380 D30 1.11362 0.00003 0.00000 0.00702 0.00714 1.12076 D31 3.13878 -0.00003 0.00000 0.01073 0.01141 -3.13300 D32 3.10867 0.00000 0.00000 0.00669 0.00643 3.11510 D33 -0.93110 0.00004 0.00000 0.00757 0.00757 -0.92353 D34 1.09406 -0.00002 0.00000 0.01128 0.01184 1.10590 D35 0.00212 0.00000 0.00000 -0.01857 -0.01857 -0.01644 D36 2.09870 -0.00003 0.00000 -0.01929 -0.01931 2.07940 D37 -2.16639 -0.00003 0.00000 -0.01817 -0.01818 -2.18457 D38 -2.09423 0.00002 0.00000 -0.01989 -0.01987 -2.11410 D39 0.00235 0.00000 0.00000 -0.02060 -0.02060 -0.01826 D40 2.02044 0.00000 0.00000 -0.01949 -0.01948 2.00096 D41 2.17063 0.00003 0.00000 -0.01888 -0.01887 2.15176 D42 -2.01598 0.00000 0.00000 -0.01960 -0.01961 -2.03559 D43 0.00211 0.00000 0.00000 -0.01849 -0.01849 -0.01637 D44 0.55309 0.00000 0.00000 0.01493 0.01490 0.56798 D45 -3.00471 0.00001 0.00000 0.00207 0.00204 -3.00267 D46 -1.21723 -0.00002 0.00000 0.00735 0.00729 -1.20994 D47 -1.55426 0.00001 0.00000 0.01464 0.01465 -1.53962 D48 1.17113 0.00002 0.00000 0.00178 0.00179 1.17292 D49 2.95861 -0.00001 0.00000 0.00706 0.00704 2.96565 D50 2.72902 0.00001 0.00000 0.01428 0.01427 2.74329 D51 -0.82877 0.00001 0.00000 0.00142 0.00142 -0.82736 D52 0.95871 -0.00002 0.00000 0.00670 0.00666 0.96537 D53 -0.99347 0.00003 0.00000 0.00484 0.00502 -0.98845 D54 3.04622 0.00000 0.00000 0.00463 0.00454 3.05076 D55 1.02101 0.00005 0.00000 0.00143 0.00086 1.02186 D56 1.12858 0.00000 0.00000 0.00440 0.00453 1.13310 D57 -1.11492 -0.00003 0.00000 0.00420 0.00405 -1.11087 D58 -3.14014 0.00002 0.00000 0.00099 0.00036 -3.13977 D59 -3.10998 0.00000 0.00000 0.00461 0.00486 -3.10512 D60 0.92971 -0.00004 0.00000 0.00440 0.00438 0.93409 D61 -1.09551 0.00001 0.00000 0.00120 0.00070 -1.09481 D62 2.07021 0.00016 0.00000 0.13300 0.13254 2.20275 D63 -2.09835 0.00018 0.00000 0.13337 0.13377 -1.96458 D64 -0.01389 0.00010 0.00000 0.13743 0.13733 0.12343 D65 -2.06910 -0.00016 0.00000 -0.14312 -0.14268 -2.21178 D66 2.09922 -0.00019 0.00000 -0.14123 -0.14163 1.95758 D67 0.01477 -0.00011 0.00000 -0.14538 -0.14528 -0.13050 D68 0.00086 0.00000 0.00000 -0.00747 -0.00746 -0.00660 D69 1.77134 -0.00014 0.00000 0.00644 0.00639 1.77773 D70 -1.94693 -0.00018 0.00000 -0.00195 -0.00219 -1.94912 D71 -1.77287 0.00015 0.00000 0.00783 0.00788 -1.76499 D72 -0.00239 0.00001 0.00000 0.02175 0.02174 0.01935 D73 2.56253 -0.00003 0.00000 0.01335 0.01315 2.57568 D74 1.94927 0.00017 0.00000 -0.01891 -0.01869 1.93058 D75 -2.56344 0.00003 0.00000 -0.00499 -0.00484 -2.56828 D76 0.00148 -0.00002 0.00000 -0.01339 -0.01342 -0.01194 D77 1.97703 0.00014 0.00000 0.08860 0.08837 2.06540 D78 -0.01013 0.00008 0.00000 0.09896 0.09883 0.08870 D79 -2.64483 0.00004 0.00000 0.07584 0.07586 -2.56897 D80 -1.97786 -0.00012 0.00000 -0.08085 -0.08070 -2.05856 D81 0.00779 -0.00005 0.00000 -0.07779 -0.07772 -0.06993 D82 2.64605 -0.00005 0.00000 -0.08692 -0.08708 2.55896 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.308023 0.001800 NO RMS Displacement 0.040840 0.001200 NO Predicted change in Energy=-9.477837D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756085 0.704677 1.523604 2 6 0 0.761884 -0.706607 1.526116 3 6 0 1.101967 -1.369372 0.361409 4 6 0 2.116406 -0.780263 -0.596497 5 6 0 2.117218 0.777643 -0.592432 6 6 0 1.087120 1.363220 0.352312 7 1 0 0.966694 -2.448529 0.308428 8 1 0 0.292698 -1.247313 2.344518 9 1 0 0.282761 1.245063 2.339699 10 1 0 3.112078 -1.141713 -0.304329 11 1 0 1.952535 -1.171235 -1.609825 12 1 0 3.107302 1.137213 -0.280393 13 1 0 1.970329 1.173259 -1.606414 14 1 0 0.950175 2.442126 0.297084 15 6 0 -2.555172 0.008801 0.196223 16 6 0 -0.717212 -0.692885 -0.908243 17 6 0 -0.708011 0.689384 -0.910136 18 1 0 -2.712206 0.013746 1.280600 19 1 0 -0.370988 -1.351912 -1.691891 20 1 0 -0.366132 1.335012 -1.707431 21 1 0 -3.526004 0.007063 -0.327427 22 8 0 -1.801382 1.151977 -0.185145 23 8 0 -1.804180 -1.142665 -0.171496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411298 0.000000 3 C 2.402501 1.382554 0.000000 4 C 2.924097 2.519055 1.514503 0.000000 5 C 2.517064 2.920304 2.559340 1.557912 0.000000 6 C 1.383903 2.401620 2.732648 2.560115 1.515435 7 H 3.385811 2.135183 1.088892 2.218972 3.541672 8 H 2.167693 1.087326 2.145352 3.491935 4.006868 9 H 1.087228 2.168062 3.379349 4.010666 3.490144 10 H 3.507306 3.010525 2.129691 1.098805 2.180981 11 H 3.843035 3.386393 2.156036 1.098430 2.204617 12 H 2.994948 3.487712 3.273568 2.181401 1.098602 13 H 3.389833 3.847984 3.330368 2.203978 1.098293 14 H 2.135591 3.385335 3.815061 3.541521 2.218948 15 C 3.634640 3.644624 3.911689 4.803609 4.800450 16 C 3.168227 2.848512 2.319281 2.852053 3.208766 17 C 2.840229 3.169339 3.021808 3.199307 2.844406 18 H 3.544783 3.556472 4.160029 5.241130 5.235946 19 H 3.979857 3.472087 2.527043 2.777373 3.454705 20 H 3.477970 3.987036 3.707978 3.445512 2.778652 21 H 4.716913 4.725561 4.877210 5.703426 5.701751 22 O 3.108141 3.599039 3.883987 4.387690 3.957452 23 O 3.583434 3.107527 2.963288 3.960171 4.386586 6 7 8 9 10 6 C 0.000000 7 H 3.813903 0.000000 8 H 3.378590 2.458222 0.000000 9 H 2.147245 4.270416 2.492400 0.000000 10 H 3.287297 2.585713 3.869941 4.548914 0.000000 11 H 3.319998 2.506602 4.289251 4.921929 1.746349 12 H 2.128974 4.217399 4.527484 3.854160 2.279057 13 H 2.157024 4.217967 4.927826 4.292417 2.891040 14 H 1.088964 4.890696 4.270388 2.459812 4.228407 15 C 3.889101 4.295882 3.781978 3.765195 5.804477 16 C 3.012006 2.719947 3.450763 3.912124 3.902515 17 C 2.295719 3.759792 3.917267 3.442649 4.279369 18 H 4.137352 4.532354 3.428067 3.407002 6.145680 19 H 3.698214 2.644473 4.091946 4.839978 3.755165 20 H 2.520968 4.489464 4.849819 4.099806 4.494531 21 H 4.856143 5.159320 4.826514 4.811745 6.736791 22 O 2.945662 4.568315 4.067058 3.275233 5.423773 23 O 3.861794 3.100541 3.276916 4.045080 4.918053 11 12 13 14 15 11 H 0.000000 12 H 2.903414 0.000000 13 H 2.344564 1.747094 0.000000 14 H 4.206828 2.586402 2.504804 0.000000 15 C 4.997370 5.793452 5.008555 4.268337 0.000000 16 C 2.801532 4.286066 3.345566 3.749838 2.256171 17 C 3.321140 3.892781 2.809350 2.697974 2.258146 18 H 5.614138 6.129075 5.621873 4.503040 1.095700 19 H 2.331981 4.504062 3.444642 4.482881 3.191735 20 H 3.415701 3.760360 2.344231 2.641297 3.189769 21 H 5.748679 6.729056 5.762421 5.133783 1.103054 22 O 4.638848 4.909630 4.030665 3.077027 1.421441 23 O 4.022750 5.415936 4.655042 4.544972 1.423053 16 17 18 19 20 16 C 0.000000 17 C 1.382301 0.000000 18 H 3.044728 3.045096 0.000000 19 H 1.080875 2.211700 4.022689 0.000000 20 H 2.207787 1.081386 4.022205 2.686973 0.000000 21 H 2.952387 2.957396 1.802238 3.696309 3.694949 22 O 2.258719 1.391065 2.067265 3.253578 2.100189 23 O 1.388020 2.259110 2.066490 2.099863 3.250532 21 22 23 21 H 0.000000 22 O 2.074945 0.000000 23 O 2.076262 2.294685 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 -0.805426 -0.693542 1.475978 2 6 0 -0.816816 0.717668 1.464984 3 6 0 -1.112855 1.368182 0.281494 4 6 0 -2.086066 0.765922 -0.710405 5 6 0 -2.080972 -0.791869 -0.691723 6 6 0 -1.087016 -1.364289 0.298697 7 1 0 -0.979785 2.447370 0.223784 8 1 0 -0.382681 1.267912 2.296271 9 1 0 -0.362854 -1.224337 2.315294 10 1 0 -3.093977 1.125807 -0.461468 11 1 0 -1.883520 1.148206 -1.720050 12 1 0 -3.081283 -1.152759 -0.415927 13 1 0 -1.892306 -1.196210 -1.695296 14 1 0 -0.943781 -2.443066 0.259108 15 6 0 2.553300 0.004153 0.274814 16 6 0 0.758032 0.687754 -0.908406 17 6 0 0.754297 -0.694501 -0.897661 18 1 0 2.667072 0.009901 1.364576 19 1 0 0.440706 1.338026 -1.711364 20 1 0 0.446937 -1.348923 -1.701811 21 1 0 3.544188 0.005192 -0.209815 22 8 0 1.819742 -1.145705 -0.125454 23 8 0 1.813059 1.148957 -0.133287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9403115 0.9973900 0.9282622 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 648.5613235433 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004368 0.000537 -0.001685 Ang= 0.54 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=164757868. 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) = -500.490420655 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066058 0.000250004 -0.000350124 2 6 0.000146107 -0.000110165 0.000085227 3 6 -0.000209112 -0.000147435 -0.000104613 4 6 -0.000023461 0.000111212 -0.000061044 5 6 -0.000398759 -0.000050194 -0.000088929 6 6 0.000241665 -0.000033498 0.000378456 7 1 0.000052771 -0.000008053 0.000042446 8 1 -0.000107031 -0.000000850 -0.000055635 9 1 -0.000169642 -0.000010326 -0.000072242 10 1 -0.000027564 -0.000024657 0.000028543 11 1 -0.000011362 0.000025543 0.000013941 12 1 0.000013704 0.000018290 0.000042709 13 1 -0.000002978 -0.000020968 -0.000003548 14 1 -0.000123155 -0.000032322 -0.000067186 15 6 -0.000045069 -0.000228479 0.000187951 16 6 0.000753289 -0.000059107 -0.000312723 17 6 -0.000484662 0.000087065 -0.000898426 18 1 0.000095878 0.000034150 -0.000228590 19 1 0.000118289 0.000038645 -0.000005004 20 1 0.000291483 0.000013536 0.000178338 21 1 0.000233309 -0.000040455 -0.000319977 22 8 0.000248086 0.000576137 0.000822236 23 8 -0.000657845 -0.000388073 0.000788196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898426 RMS 0.000274814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716674 RMS 0.000122532 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00028 0.00042 0.00204 0.00412 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02833 0.03214 0.03484 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05187 Eigenvalues --- 0.05191 0.05471 0.07198 0.07204 0.07503 Eigenvalues --- 0.07546 0.07930 0.08524 0.09189 0.09481 Eigenvalues --- 0.09509 0.10038 0.10656 0.10965 0.11805 Eigenvalues --- 0.11872 0.12665 0.14567 0.18626 0.18989 Eigenvalues --- 0.23386 0.25509 0.25890 0.25957 0.28656 Eigenvalues --- 0.29599 0.29901 0.30414 0.31510 0.31904 Eigenvalues --- 0.32030 0.32719 0.33947 0.35261 0.35280 Eigenvalues --- 0.35973 0.36063 0.37394 0.38791 0.39098 Eigenvalues --- 0.41531 0.41663 0.43837 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.56193 -0.56165 -0.17487 0.17461 -0.15290 D79 R21 D11 D5 D17 1 0.15203 0.12435 0.11778 -0.11752 -0.11213 RFO step: Lambda0=1.337546046D-10 Lambda=-6.28811088D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06133151 RMS(Int)= 0.02511732 Iteration 2 RMS(Cart)= 0.03368299 RMS(Int)= 0.00341073 Iteration 3 RMS(Cart)= 0.00158098 RMS(Int)= 0.00310504 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00310504 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00310504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00019 0.00000 -0.00050 -0.00115 2.66582 R2 2.61520 -0.00030 0.00000 -0.00816 -0.00844 2.60676 R3 2.05456 0.00001 0.00000 -0.00022 -0.00022 2.05435 R4 2.61265 0.00000 0.00000 0.00605 0.00571 2.61836 R5 2.05475 0.00000 0.00000 -0.00130 -0.00130 2.05345 R6 2.86200 -0.00002 0.00000 0.00393 0.00468 2.86667 R7 2.05771 0.00000 0.00000 0.00062 0.00062 2.05833 R8 4.38281 -0.00029 0.00000 -0.12642 -0.12660 4.25621 R9 2.94403 0.00001 0.00000 -0.00045 0.00133 2.94536 R10 2.07644 -0.00001 0.00000 -0.00108 -0.00108 2.07536 R11 2.07573 -0.00002 0.00000 -0.00007 -0.00007 2.07566 R12 2.86376 -0.00017 0.00000 -0.00519 -0.00455 2.85921 R13 2.07606 0.00003 0.00000 0.00125 0.00125 2.07731 R14 2.07547 0.00000 0.00000 0.00040 0.00040 2.07587 R15 2.05784 -0.00001 0.00000 -0.00036 -0.00036 2.05749 R16 4.33828 -0.00030 0.00000 0.09094 0.09046 4.42874 R17 2.07057 -0.00024 0.00000 -0.00641 -0.00641 2.06416 R18 2.08447 -0.00005 0.00000 0.00841 0.00841 2.09288 R19 2.68613 0.00023 0.00000 0.00449 0.00297 2.68910 R20 2.68918 -0.00009 0.00000 -0.01353 -0.01348 2.67570 R21 2.61217 0.00024 0.00000 0.00163 0.00139 2.61356 R22 2.04256 0.00002 0.00000 0.00363 0.00363 2.04619 R23 2.62298 0.00072 0.00000 0.02129 0.02256 2.64554 R24 2.04352 -0.00003 0.00000 -0.00134 -0.00134 2.04218 R25 2.62873 0.00020 0.00000 -0.00892 -0.00958 2.61915 A1 2.06733 0.00007 0.00000 0.00664 0.00719 2.07452 A2 2.09149 -0.00002 0.00000 -0.00230 -0.00267 2.08882 A3 2.09777 -0.00005 0.00000 -0.00222 -0.00250 2.09528 A4 2.07018 -0.00004 0.00000 -0.00677 -0.00633 2.06385 A5 2.09075 0.00004 0.00000 0.00151 0.00118 2.09193 A6 2.09651 -0.00002 0.00000 0.00212 0.00186 2.09837 A7 2.10729 -0.00004 0.00000 -0.00683 -0.00767 2.09962 A8 2.07776 0.00002 0.00000 -0.00484 -0.00556 2.07219 A9 1.69956 -0.00005 0.00000 0.01368 0.01443 1.71399 A10 2.02410 0.00005 0.00000 -0.00506 -0.00446 2.01964 A11 1.63653 -0.00005 0.00000 0.02327 0.02244 1.65897 A12 1.73655 0.00005 0.00000 0.00406 0.00427 1.74081 A13 1.96891 0.00000 0.00000 -0.00062 -0.00094 1.96797 A14 1.88685 -0.00002 0.00000 -0.00121 -0.00113 1.88572 A15 1.92315 0.00000 0.00000 -0.00207 -0.00197 1.92118 A16 1.90475 0.00001 0.00000 0.00300 0.00298 1.90773 A17 1.93737 0.00000 0.00000 -0.00163 -0.00143 1.93594 A18 1.83734 0.00001 0.00000 0.00287 0.00282 1.84016 A19 1.96891 0.00008 0.00000 0.00063 0.00018 1.96909 A20 1.90552 -0.00003 0.00000 -0.00190 -0.00188 1.90364 A21 1.93663 -0.00002 0.00000 0.00137 0.00161 1.93825 A22 1.88499 -0.00006 0.00000 0.00229 0.00245 1.88744 A23 1.92353 0.00000 0.00000 0.00018 0.00030 1.92383 A24 1.83886 0.00002 0.00000 -0.00281 -0.00288 1.83598 A25 2.10175 0.00003 0.00000 0.01313 0.01216 2.11391 A26 2.07637 0.00000 0.00000 0.00366 0.00259 2.07896 A27 1.70996 -0.00003 0.00000 -0.03412 -0.03334 1.67662 A28 2.02273 0.00003 0.00000 0.00471 0.00532 2.02805 A29 1.64614 -0.00006 0.00000 -0.01249 -0.01338 1.63277 A30 1.73613 -0.00005 0.00000 -0.00264 -0.00233 1.73381 A31 1.92164 0.00023 0.00000 0.00678 0.00651 1.92815 A32 1.91548 -0.00016 0.00000 -0.01364 -0.00882 1.90666 A33 1.91242 -0.00014 0.00000 0.00329 0.00809 1.92051 A34 1.91839 -0.00017 0.00000 0.00499 0.00872 1.92710 A35 1.91828 -0.00020 0.00000 0.00526 0.00883 1.92711 A36 1.87713 0.00043 0.00000 -0.00705 -0.02426 1.85287 A37 1.86210 0.00003 0.00000 0.02943 0.02925 1.89135 A38 1.53860 0.00001 0.00000 0.03388 0.03377 1.57237 A39 1.80201 -0.00011 0.00000 -0.01790 -0.01375 1.78826 A40 2.22254 -0.00004 0.00000 -0.01620 -0.01619 2.20636 A41 1.90707 -0.00001 0.00000 -0.01547 -0.02052 1.88656 A42 2.02428 0.00008 0.00000 0.00559 0.00770 2.03198 A43 1.87335 -0.00002 0.00000 -0.02762 -0.02722 1.84614 A44 1.55379 -0.00005 0.00000 -0.03881 -0.03837 1.51542 A45 1.80328 -0.00027 0.00000 -0.03619 -0.03302 1.77026 A46 2.21447 0.00002 0.00000 0.02497 0.02423 2.23870 A47 1.90349 0.00012 0.00000 0.00610 -0.00126 1.90223 A48 2.01995 0.00004 0.00000 0.02797 0.02902 2.04897 A49 1.86418 -0.00025 0.00000 -0.02000 -0.04257 1.82161 A50 1.86317 -0.00031 0.00000 -0.01412 -0.03278 1.83039 D1 0.00382 -0.00004 0.00000 -0.02804 -0.02804 -0.02421 D2 -2.89634 0.00002 0.00000 -0.01385 -0.01362 -2.90995 D3 2.90024 -0.00008 0.00000 -0.01875 -0.01902 2.88121 D4 0.00008 -0.00001 0.00000 -0.00456 -0.00460 -0.00453 D5 -0.59167 0.00013 0.00000 0.03685 0.03699 -0.55468 D6 2.99194 -0.00003 0.00000 -0.01886 -0.01921 2.97273 D7 1.15036 0.00005 0.00000 0.00409 0.00306 1.15342 D8 2.79602 0.00015 0.00000 0.02753 0.02796 2.82397 D9 0.09644 0.00000 0.00000 -0.02818 -0.02824 0.06819 D10 -1.74514 0.00008 0.00000 -0.00523 -0.00597 -1.75112 D11 0.57765 -0.00006 0.00000 0.02723 0.02718 0.60484 D12 -2.98393 0.00000 0.00000 -0.01907 -0.01876 -3.00269 D13 -1.14782 0.00003 0.00000 -0.00731 -0.00655 -1.15437 D14 -2.80619 -0.00012 0.00000 0.01291 0.01261 -2.79359 D15 -0.08459 -0.00006 0.00000 -0.03339 -0.03334 -0.11793 D16 1.75152 -0.00003 0.00000 -0.02164 -0.02113 1.73039 D17 -0.53990 0.00007 0.00000 -0.03782 -0.03765 -0.57755 D18 1.56800 0.00007 0.00000 -0.03528 -0.03528 1.53272 D19 -2.71589 0.00007 0.00000 -0.03364 -0.03359 -2.74948 D20 3.00941 0.00001 0.00000 0.00706 0.00719 3.01660 D21 -1.16587 0.00001 0.00000 0.00960 0.00956 -1.15631 D22 0.83342 0.00001 0.00000 0.01124 0.01125 0.84467 D23 1.22091 -0.00003 0.00000 -0.00857 -0.00832 1.21259 D24 -2.95438 -0.00003 0.00000 -0.00603 -0.00595 -2.96033 D25 -0.95508 -0.00003 0.00000 -0.00439 -0.00426 -0.95934 D26 0.99975 -0.00002 0.00000 -0.01070 -0.01191 0.98784 D27 -3.03888 -0.00005 0.00000 -0.00995 -0.00924 -3.04812 D28 -1.00945 0.00003 0.00000 0.00272 0.00572 -1.00373 D29 -1.12380 0.00004 0.00000 -0.01037 -0.01125 -1.13505 D30 1.12076 0.00001 0.00000 -0.00962 -0.00858 1.11218 D31 -3.13300 0.00009 0.00000 0.00305 0.00638 -3.12661 D32 3.11510 0.00000 0.00000 -0.01098 -0.01257 3.10254 D33 -0.92353 -0.00003 0.00000 -0.01024 -0.00989 -0.93342 D34 1.10590 0.00004 0.00000 0.00244 0.00507 1.11097 D35 -0.01644 0.00003 0.00000 0.04513 0.04508 0.02864 D36 2.07940 -0.00001 0.00000 0.04712 0.04699 2.12639 D37 -2.18457 -0.00001 0.00000 0.04336 0.04330 -2.14127 D38 -2.11410 0.00005 0.00000 0.04499 0.04507 -2.06903 D39 -0.01826 0.00001 0.00000 0.04699 0.04698 0.02872 D40 2.00096 0.00001 0.00000 0.04323 0.04329 2.04425 D41 2.15176 0.00003 0.00000 0.04067 0.04070 2.19245 D42 -2.03559 -0.00001 0.00000 0.04267 0.04261 -1.99298 D43 -0.01637 -0.00001 0.00000 0.03891 0.03892 0.02254 D44 0.56798 -0.00010 0.00000 -0.04693 -0.04720 0.52078 D45 -3.00267 0.00004 0.00000 0.00680 0.00671 -2.99595 D46 -1.20994 -0.00004 0.00000 -0.00172 -0.00186 -1.21179 D47 -1.53962 -0.00008 0.00000 -0.04651 -0.04663 -1.58625 D48 1.17292 0.00007 0.00000 0.00722 0.00729 1.18021 D49 2.96565 -0.00002 0.00000 -0.00130 -0.00128 2.96437 D50 2.74329 -0.00007 0.00000 -0.04453 -0.04472 2.69858 D51 -0.82736 0.00007 0.00000 0.00920 0.00920 -0.81816 D52 0.96537 -0.00001 0.00000 0.00068 0.00063 0.96600 D53 -0.98845 -0.00001 0.00000 -0.01972 -0.01859 -1.00704 D54 3.05076 -0.00001 0.00000 -0.02525 -0.02556 3.02520 D55 1.02186 -0.00001 0.00000 -0.04066 -0.04431 0.97756 D56 1.13310 0.00000 0.00000 -0.01486 -0.01392 1.11918 D57 -1.11087 0.00000 0.00000 -0.02039 -0.02089 -1.13176 D58 -3.13977 0.00000 0.00000 -0.03580 -0.03963 3.10378 D59 -3.10512 0.00001 0.00000 -0.01330 -0.01181 -3.11693 D60 0.93409 0.00001 0.00000 -0.01883 -0.01877 0.91532 D61 -1.09481 0.00001 0.00000 -0.03424 -0.03752 -1.13233 D62 2.20275 0.00019 0.00000 0.34565 0.34268 2.54543 D63 -1.96458 0.00027 0.00000 0.34851 0.35064 -1.61394 D64 0.12343 0.00019 0.00000 0.35349 0.35168 0.47511 D65 -2.21178 -0.00009 0.00000 -0.30117 -0.29820 -2.50998 D66 1.95758 -0.00016 0.00000 -0.31500 -0.31735 1.64023 D67 -0.13050 -0.00010 0.00000 -0.31981 -0.31832 -0.44882 D68 -0.00660 -0.00002 0.00000 0.01760 0.01759 0.01099 D69 1.77773 -0.00009 0.00000 -0.04544 -0.04578 1.73195 D70 -1.94912 0.00025 0.00000 0.07024 0.06888 -1.88024 D71 -1.76499 -0.00004 0.00000 -0.04489 -0.04437 -1.80936 D72 0.01935 -0.00012 0.00000 -0.10793 -0.10774 -0.08839 D73 2.57568 0.00023 0.00000 0.00774 0.00692 2.58260 D74 1.93058 -0.00013 0.00000 0.00432 0.00625 1.93682 D75 -2.56828 -0.00020 0.00000 -0.05872 -0.05712 -2.62540 D76 -0.01194 0.00014 0.00000 0.05696 0.05754 0.04559 D77 2.06540 -0.00006 0.00000 0.18335 0.18126 2.24666 D78 0.08870 -0.00004 0.00000 0.16488 0.16289 0.25158 D79 -2.56897 -0.00008 0.00000 0.21462 0.21507 -2.35390 D80 -2.05856 -0.00007 0.00000 -0.20822 -0.20504 -2.26359 D81 -0.06993 -0.00018 0.00000 -0.25456 -0.25148 -0.32141 D82 2.55896 0.00012 0.00000 -0.15335 -0.15135 2.40761 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.615892 0.001800 NO RMS Displacement 0.091200 0.001200 NO Predicted change in Energy=-6.104793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823716 0.715258 1.536634 2 6 0 0.809864 -0.695363 1.538563 3 6 0 1.094743 -1.355627 0.354202 4 6 0 2.106337 -0.780033 -0.618726 5 6 0 2.118292 0.778530 -0.624261 6 6 0 1.146923 1.376358 0.369871 7 1 0 0.958919 -2.435485 0.311057 8 1 0 0.355356 -1.230793 2.367732 9 1 0 0.375054 1.259117 2.364121 10 1 0 3.100539 -1.149728 -0.334116 11 1 0 1.925654 -1.174463 -1.627809 12 1 0 3.128135 1.130860 -0.370364 13 1 0 1.921068 1.171103 -1.631088 14 1 0 1.006212 2.454634 0.315522 15 6 0 -2.605836 -0.016561 0.137316 16 6 0 -0.709206 -0.697312 -0.822739 17 6 0 -0.739495 0.685323 -0.836899 18 1 0 -3.038122 -0.013495 1.140439 19 1 0 -0.413061 -1.342168 -1.640607 20 1 0 -0.409721 1.354034 -1.619159 21 1 0 -3.405330 -0.012615 -0.629075 22 8 0 -1.766471 1.122380 -0.015145 23 8 0 -1.769601 -1.147266 -0.027133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410690 0.000000 3 C 2.400035 1.385575 0.000000 4 C 2.920032 2.518315 1.516978 0.000000 5 C 2.519801 2.926116 2.561185 1.558618 0.000000 6 C 1.379439 2.402391 2.732529 2.558871 1.513029 7 H 3.383415 2.134716 1.089221 2.218465 3.542436 8 H 2.167303 1.086638 2.148623 3.491139 4.012149 9 H 1.087113 2.165779 3.375591 4.006601 3.492888 10 H 3.487377 2.993421 2.130586 1.098233 2.183386 11 H 3.846948 3.391230 2.156757 1.098394 2.204177 12 H 3.019886 3.514751 3.292765 2.181116 1.099265 13 H 3.383258 3.842546 3.317915 2.205931 1.098504 14 H 2.133037 3.384799 3.811486 3.542057 2.220189 15 C 3.775642 3.753835 3.941374 4.833122 4.850727 16 C 3.148307 2.807726 2.252288 2.824137 3.195660 17 C 2.842214 3.154303 2.991426 3.208368 2.867202 18 H 3.949917 3.928161 4.415888 5.490693 5.507275 19 H 3.982144 3.467135 2.500583 2.776257 3.455150 20 H 3.447960 3.957099 3.674212 3.447558 2.777027 21 H 4.806758 4.788806 4.798038 5.564846 5.579994 22 O 3.046774 3.515068 3.803089 4.356848 3.947231 23 O 3.555229 3.051108 2.897119 3.937987 4.379607 6 7 8 9 10 6 C 0.000000 7 H 3.816930 0.000000 8 H 3.378648 2.458756 0.000000 9 H 2.141626 4.266855 2.489991 0.000000 10 H 3.270065 2.579914 3.852607 4.528939 0.000000 11 H 3.332242 2.506781 4.293408 4.925665 1.747744 12 H 2.129183 4.229497 4.556630 3.882436 2.281043 13 H 2.155288 4.207747 4.920480 4.284810 2.908530 14 H 1.088775 4.890350 4.268202 2.454461 4.218964 15 C 4.009676 4.311480 3.900997 3.933412 5.836869 16 C 3.027811 2.662589 3.405436 3.893496 3.867505 17 C 2.343586 3.733879 3.890997 3.437730 4.285565 18 H 4.476614 4.746604 3.808380 3.842748 6.414710 19 H 3.723702 2.624244 4.082847 4.840006 3.753577 20 H 2.525842 4.467591 4.812689 4.060961 4.499121 21 H 4.863141 5.079451 4.960602 4.986766 6.611079 22 O 2.949679 4.493613 3.964552 3.204019 5.380707 23 O 3.877164 3.036232 3.202779 4.013517 4.879807 11 12 13 14 15 11 H 0.000000 12 H 2.888190 0.000000 13 H 2.345573 1.745868 0.000000 14 H 4.218087 2.593333 2.504736 0.000000 15 C 4.999081 5.869646 5.003065 4.380120 0.000000 16 C 2.796122 4.274581 3.326070 3.764712 2.232114 17 C 3.344751 3.921061 2.818743 2.739713 2.219226 18 H 5.800872 6.450954 5.803292 4.809240 1.092308 19 H 2.344755 4.502161 3.429983 4.500720 3.118735 20 H 3.441998 3.758421 2.337987 2.638025 3.128363 21 H 5.546778 6.637819 5.547588 5.142109 1.107502 22 O 4.637667 4.907486 4.026362 3.093867 1.423012 23 O 4.027135 5.412530 4.644195 4.560289 1.415919 16 17 18 19 20 16 C 0.000000 17 C 1.383039 0.000000 18 H 3.121782 3.111575 0.000000 19 H 1.082797 2.205272 4.048523 0.000000 20 H 2.220810 1.080674 4.048952 2.696290 0.000000 21 H 2.788440 2.763509 1.807214 3.427037 3.438265 22 O 2.254173 1.385993 2.059778 3.247744 2.113597 23 O 1.399959 2.252825 2.063445 2.116952 3.261951 21 22 23 21 H 0.000000 22 O 2.085901 0.000000 23 O 2.079754 2.269680 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 -0.848006 -0.740783 1.445681 2 6 0 -0.818320 0.669167 1.480433 3 6 0 -1.067979 1.359545 0.305330 4 6 0 -2.062968 0.818226 -0.703725 5 6 0 -2.092339 -0.739557 -0.745444 6 6 0 -1.151271 -1.371283 0.256837 7 1 0 -0.919033 2.438428 0.290229 8 1 0 -0.377321 1.180179 2.332002 9 1 0 -0.424966 -1.308598 2.270568 10 1 0 -3.059326 1.193043 -0.433729 11 1 0 -1.854312 1.233376 -1.699006 12 1 0 -3.111746 -1.085644 -0.523143 13 1 0 -1.876063 -1.111399 -1.756221 14 1 0 -1.021478 -2.449626 0.180925 15 6 0 2.621346 -0.017783 0.143245 16 6 0 0.755466 0.706974 -0.844453 17 6 0 0.770506 -0.675240 -0.889763 18 1 0 3.030000 -0.048790 1.155756 19 1 0 0.485802 1.373737 -1.653873 20 1 0 0.451602 -1.322028 -1.694637 21 1 0 3.438444 -0.013703 -0.604348 22 8 0 1.773003 -1.142979 -0.054779 23 8 0 1.801970 1.126157 -0.014393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9672793 0.9963181 0.9243554 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 649.4718130579 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.016062 0.000709 0.006610 Ang= -1.99 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=164757868. 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) = -500.490007446 A.U. after 13 cycles NFock= 13 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 0.000332058 -0.000254125 0.001593358 2 6 0.000019251 -0.000428774 -0.000849542 3 6 0.000787991 0.000203055 0.000818366 4 6 -0.001075278 0.000268320 -0.000057231 5 6 0.000735379 -0.000507232 0.000003435 6 6 -0.001008358 0.000677574 -0.001459742 7 1 -0.000336299 0.000110015 -0.000297972 8 1 -0.000273001 0.000022333 -0.000058511 9 1 -0.000023036 -0.000002514 -0.000026672 10 1 0.000009118 0.000027980 0.000184283 11 1 0.000073724 0.000098571 0.000043434 12 1 -0.000182576 0.000028546 -0.000035663 13 1 -0.000143356 -0.000117337 0.000117997 14 1 0.000549432 0.000097211 0.000173343 15 6 0.001355759 0.001419290 0.002587328 16 6 -0.001622499 -0.001674153 -0.001684434 17 6 0.005996213 0.001437504 0.000323734 18 1 0.000663702 -0.000528131 0.000473604 19 1 0.000460591 -0.000172519 0.000328012 20 1 -0.000326217 -0.000147481 -0.000473165 21 1 0.001971001 0.000425748 0.000071912 22 8 -0.006926438 0.001220438 -0.001052416 23 8 -0.001037163 -0.002204317 -0.000723460 ------------------------------------------------------------------- Cartesian Forces: Max 0.006926438 RMS 0.001378146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003788751 RMS 0.000578350 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 0.00041 0.00155 0.00283 0.00432 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02299 Eigenvalues --- 0.02373 0.02528 0.02832 0.03213 0.03499 Eigenvalues --- 0.03609 0.04079 0.04362 0.04637 0.05185 Eigenvalues --- 0.05189 0.05468 0.07198 0.07199 0.07503 Eigenvalues --- 0.07546 0.07930 0.08523 0.09184 0.09384 Eigenvalues --- 0.09512 0.09992 0.10656 0.10958 0.11802 Eigenvalues --- 0.11870 0.12563 0.14557 0.18553 0.18959 Eigenvalues --- 0.22761 0.25302 0.25517 0.25887 0.28531 Eigenvalues --- 0.28656 0.29881 0.30409 0.31506 0.31813 Eigenvalues --- 0.31907 0.32726 0.33948 0.35257 0.35276 Eigenvalues --- 0.35972 0.36062 0.36972 0.38789 0.39046 Eigenvalues --- 0.41455 0.41527 0.43832 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D79 1 0.56478 0.55898 -0.17566 0.17392 -0.15723 D82 R21 D11 D5 D69 1 0.15316 -0.12365 -0.11791 0.11754 -0.11231 RFO step: Lambda0=9.305698492D-06 Lambda=-1.40593738D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04689375 RMS(Int)= 0.00256442 Iteration 2 RMS(Cart)= 0.00311685 RMS(Int)= 0.00084759 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00084758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66582 0.00045 0.00000 0.00216 0.00195 2.66777 R2 2.60676 0.00131 0.00000 0.00625 0.00617 2.61293 R3 2.05435 -0.00001 0.00000 -0.00005 -0.00005 2.05430 R4 2.61836 -0.00041 0.00000 -0.00502 -0.00515 2.61321 R5 2.05345 0.00006 0.00000 0.00082 0.00082 2.05427 R6 2.86667 -0.00044 0.00000 -0.00463 -0.00440 2.86227 R7 2.05833 -0.00006 0.00000 -0.00059 -0.00059 2.05774 R8 4.25621 -0.00037 0.00000 0.08462 0.08460 4.34080 R9 2.94536 -0.00016 0.00000 -0.00266 -0.00215 2.94321 R10 2.07536 0.00005 0.00000 0.00095 0.00095 2.07631 R11 2.07566 -0.00009 0.00000 -0.00031 -0.00031 2.07535 R12 2.85921 0.00014 0.00000 0.00266 0.00283 2.86204 R13 2.07731 -0.00017 0.00000 -0.00104 -0.00104 2.07628 R14 2.07587 -0.00013 0.00000 -0.00027 -0.00027 2.07560 R15 2.05749 0.00002 0.00000 0.00025 0.00025 2.05774 R16 4.42874 -0.00026 0.00000 -0.06457 -0.06472 4.36402 R17 2.06416 0.00017 0.00000 0.00272 0.00272 2.06689 R18 2.09288 -0.00147 0.00000 -0.00637 -0.00637 2.08650 R19 2.68910 -0.00132 0.00000 -0.00520 -0.00573 2.68338 R20 2.67570 0.00068 0.00000 0.01052 0.01061 2.68631 R21 2.61356 0.00191 0.00000 0.00120 0.00118 2.61474 R22 2.04619 -0.00002 0.00000 -0.00240 -0.00240 2.04379 R23 2.64554 0.00049 0.00000 -0.01252 -0.01204 2.63350 R24 2.04218 0.00015 0.00000 0.00106 0.00106 2.04324 R25 2.61915 0.00379 0.00000 0.01553 0.01522 2.63437 A1 2.07452 -0.00030 0.00000 -0.00516 -0.00500 2.06951 A2 2.08882 0.00017 0.00000 0.00165 0.00152 2.09034 A3 2.09528 0.00011 0.00000 0.00111 0.00101 2.09628 A4 2.06385 0.00032 0.00000 0.00462 0.00474 2.06858 A5 2.09193 -0.00016 0.00000 -0.00177 -0.00185 2.09008 A6 2.09837 -0.00014 0.00000 -0.00137 -0.00144 2.09693 A7 2.09962 -0.00009 0.00000 0.00480 0.00449 2.10411 A8 2.07219 0.00007 0.00000 0.00501 0.00471 2.07691 A9 1.71399 0.00022 0.00000 -0.01272 -0.01248 1.70152 A10 2.01964 0.00010 0.00000 0.00373 0.00381 2.02345 A11 1.65897 -0.00011 0.00000 -0.01155 -0.01177 1.64720 A12 1.74081 -0.00031 0.00000 -0.00564 -0.00558 1.73523 A13 1.96797 0.00046 0.00000 0.00156 0.00154 1.96951 A14 1.88572 -0.00023 0.00000 -0.00120 -0.00119 1.88453 A15 1.92118 -0.00005 0.00000 0.00250 0.00249 1.92367 A16 1.90773 -0.00017 0.00000 -0.00225 -0.00228 1.90545 A17 1.93594 -0.00016 0.00000 0.00044 0.00047 1.93641 A18 1.84016 0.00011 0.00000 -0.00135 -0.00135 1.83881 A19 1.96909 -0.00001 0.00000 0.00035 0.00026 1.96936 A20 1.90364 0.00003 0.00000 0.00189 0.00189 1.90553 A21 1.93825 0.00000 0.00000 -0.00136 -0.00132 1.93693 A22 1.88744 -0.00003 0.00000 -0.00074 -0.00071 1.88672 A23 1.92383 -0.00004 0.00000 -0.00174 -0.00171 1.92211 A24 1.83598 0.00004 0.00000 0.00177 0.00176 1.83774 A25 2.11391 -0.00034 0.00000 -0.00580 -0.00608 2.10783 A26 2.07896 0.00013 0.00000 -0.00061 -0.00098 2.07797 A27 1.67662 0.00007 0.00000 0.01949 0.01970 1.69631 A28 2.02805 0.00014 0.00000 -0.00470 -0.00455 2.02350 A29 1.63277 -0.00011 0.00000 0.00647 0.00623 1.63899 A30 1.73381 0.00021 0.00000 0.00318 0.00327 1.73707 A31 1.92815 0.00108 0.00000 0.00348 0.00337 1.93152 A32 1.90666 0.00007 0.00000 0.00758 0.00879 1.91545 A33 1.92051 -0.00049 0.00000 -0.00945 -0.00832 1.91219 A34 1.92710 -0.00162 0.00000 -0.01391 -0.01281 1.91430 A35 1.92711 -0.00119 0.00000 -0.01184 -0.01081 1.91630 A36 1.85287 0.00217 0.00000 0.02489 0.02031 1.87318 A37 1.89135 -0.00027 0.00000 -0.02116 -0.02124 1.87011 A38 1.57237 0.00012 0.00000 -0.02391 -0.02386 1.54851 A39 1.78826 -0.00039 0.00000 -0.00471 -0.00340 1.78487 A40 2.20636 -0.00009 0.00000 0.01341 0.01306 2.21941 A41 1.88656 0.00043 0.00000 0.01698 0.01544 1.90199 A42 2.03198 -0.00006 0.00000 -0.00081 -0.00075 2.03123 A43 1.84614 0.00007 0.00000 0.01992 0.02007 1.86621 A44 1.51542 0.00037 0.00000 0.02573 0.02594 1.54136 A45 1.77026 0.00064 0.00000 0.01894 0.01959 1.78986 A46 2.23870 -0.00026 0.00000 -0.01455 -0.01513 2.22356 A47 1.90223 -0.00052 0.00000 0.00112 -0.00113 1.90110 A48 2.04897 0.00033 0.00000 -0.01720 -0.01714 2.03183 A49 1.82161 -0.00073 0.00000 0.03357 0.02713 1.84874 A50 1.83039 -0.00055 0.00000 0.02205 0.01731 1.84770 D1 -0.02421 0.00019 0.00000 0.02297 0.02296 -0.00125 D2 -2.90995 0.00013 0.00000 0.01679 0.01685 -2.89311 D3 2.88121 0.00009 0.00000 0.01177 0.01169 2.89291 D4 -0.00453 0.00002 0.00000 0.00559 0.00558 0.00105 D5 -0.55468 -0.00004 0.00000 -0.02128 -0.02124 -0.57592 D6 2.97273 0.00013 0.00000 0.01273 0.01266 2.98538 D7 1.15342 -0.00019 0.00000 -0.00256 -0.00284 1.15057 D8 2.82397 0.00006 0.00000 -0.01011 -0.01000 2.81397 D9 0.06819 0.00023 0.00000 0.02390 0.02390 0.09209 D10 -1.75112 -0.00009 0.00000 0.00861 0.00840 -1.74272 D11 0.60484 -0.00025 0.00000 -0.02020 -0.02024 0.58460 D12 -3.00269 -0.00003 0.00000 0.01308 0.01317 -2.98952 D13 -1.15437 -0.00023 0.00000 0.00018 0.00036 -1.15401 D14 -2.79359 -0.00018 0.00000 -0.01406 -0.01415 -2.80774 D15 -0.11793 0.00004 0.00000 0.01922 0.01925 -0.09867 D16 1.73039 -0.00017 0.00000 0.00633 0.00645 1.73684 D17 -0.57755 0.00009 0.00000 0.01687 0.01691 -0.56064 D18 1.53272 0.00001 0.00000 0.01421 0.01421 1.54693 D19 -2.74948 0.00000 0.00000 0.01325 0.01326 -2.73622 D20 3.01660 -0.00012 0.00000 -0.01578 -0.01575 3.00086 D21 -1.15631 -0.00020 0.00000 -0.01844 -0.01845 -1.17476 D22 0.84467 -0.00021 0.00000 -0.01939 -0.01940 0.82527 D23 1.21259 0.00026 0.00000 -0.00421 -0.00413 1.20846 D24 -2.96033 0.00019 0.00000 -0.00687 -0.00683 -2.96715 D25 -0.95934 0.00017 0.00000 -0.00783 -0.00778 -0.96712 D26 0.98784 0.00007 0.00000 0.00706 0.00672 0.99455 D27 -3.04812 -0.00004 0.00000 0.00574 0.00602 -3.04210 D28 -1.00373 -0.00012 0.00000 -0.00159 -0.00084 -1.00456 D29 -1.13505 0.00015 0.00000 0.00715 0.00688 -1.12817 D30 1.11218 0.00003 0.00000 0.00584 0.00618 1.11836 D31 -3.12661 -0.00005 0.00000 -0.00149 -0.00068 -3.12729 D32 3.10254 0.00012 0.00000 0.00712 0.00668 3.10922 D33 -0.93342 0.00001 0.00000 0.00581 0.00599 -0.92743 D34 1.11097 -0.00007 0.00000 -0.00153 -0.00087 1.11010 D35 0.02864 -0.00009 0.00000 -0.01559 -0.01558 0.01306 D36 2.12639 -0.00011 0.00000 -0.01499 -0.01501 2.11138 D37 -2.14127 -0.00004 0.00000 -0.01250 -0.01250 -2.15377 D38 -2.06903 0.00001 0.00000 -0.01353 -0.01351 -2.08254 D39 0.02872 0.00000 0.00000 -0.01293 -0.01294 0.01579 D40 2.04425 0.00006 0.00000 -0.01044 -0.01043 2.03382 D41 2.19245 0.00006 0.00000 -0.01081 -0.01079 2.18166 D42 -1.99298 0.00005 0.00000 -0.01021 -0.01022 -2.00320 D43 0.02254 0.00012 0.00000 -0.00772 -0.00771 0.01483 D44 0.52078 0.00001 0.00000 0.01836 0.01829 0.53907 D45 -2.99595 -0.00016 0.00000 -0.01383 -0.01383 -3.00979 D46 -1.21179 0.00005 0.00000 -0.00771 -0.00774 -1.21953 D47 -1.58625 -0.00001 0.00000 0.01627 0.01624 -1.57001 D48 1.18021 -0.00018 0.00000 -0.01592 -0.01589 1.16432 D49 2.96437 0.00003 0.00000 -0.00979 -0.00979 2.95457 D50 2.69858 -0.00002 0.00000 0.01549 0.01544 2.71402 D51 -0.81816 -0.00019 0.00000 -0.01670 -0.01668 -0.83484 D52 0.96600 0.00002 0.00000 -0.01058 -0.01059 0.95541 D53 -1.00704 0.00014 0.00000 0.00871 0.00906 -0.99799 D54 3.02520 0.00028 0.00000 0.01267 0.01253 3.03773 D55 0.97756 -0.00015 0.00000 0.02433 0.02327 1.00083 D56 1.11918 -0.00021 0.00000 0.00658 0.00689 1.12607 D57 -1.13176 -0.00007 0.00000 0.01055 0.01037 -1.12140 D58 3.10378 -0.00050 0.00000 0.02220 0.02111 3.12489 D59 -3.11693 -0.00005 0.00000 0.00366 0.00411 -3.11281 D60 0.91532 0.00009 0.00000 0.00762 0.00759 0.92291 D61 -1.13233 -0.00035 0.00000 0.01928 0.01833 -1.11400 D62 2.54543 -0.00073 0.00000 -0.17402 -0.17469 2.37074 D63 -1.61394 -0.00037 0.00000 -0.17364 -0.17303 -1.78697 D64 0.47511 -0.00139 0.00000 -0.18065 -0.18108 0.29403 D65 -2.50998 -0.00036 0.00000 0.13575 0.13654 -2.37343 D66 1.64023 -0.00060 0.00000 0.14558 0.14486 1.78509 D67 -0.44882 0.00070 0.00000 0.15393 0.15420 -0.29462 D68 0.01099 0.00005 0.00000 -0.00870 -0.00870 0.00229 D69 1.73195 0.00049 0.00000 0.03653 0.03632 1.76827 D70 -1.88024 -0.00050 0.00000 -0.03974 -0.03995 -1.92019 D71 -1.80936 0.00016 0.00000 0.03440 0.03474 -1.77461 D72 -0.08839 0.00060 0.00000 0.07963 0.07976 -0.00863 D73 2.58260 -0.00039 0.00000 0.00335 0.00350 2.58610 D74 1.93682 -0.00033 0.00000 -0.01603 -0.01553 1.92129 D75 -2.62540 0.00012 0.00000 0.02920 0.02948 -2.59592 D76 0.04559 -0.00087 0.00000 -0.04708 -0.04678 -0.00118 D77 2.24666 -0.00079 0.00000 -0.08716 -0.08748 2.15918 D78 0.25158 -0.00048 0.00000 -0.06790 -0.06802 0.18357 D79 -2.35390 -0.00088 0.00000 -0.11738 -0.11685 -2.47075 D80 -2.26359 0.00148 0.00000 0.10770 0.10843 -2.15516 D81 -0.32141 0.00166 0.00000 0.13877 0.13946 -0.18195 D82 2.40761 0.00064 0.00000 0.07202 0.07262 2.48023 Item Value Threshold Converged? Maximum Force 0.003789 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.302090 0.001800 NO RMS Displacement 0.046631 0.001200 NO Predicted change in Energy=-8.804972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789252 0.707913 1.529910 2 6 0 0.783919 -0.703798 1.529997 3 6 0 1.103107 -1.365370 0.358367 4 6 0 2.116066 -0.781229 -0.604368 5 6 0 2.115470 0.776237 -0.611308 6 6 0 1.114703 1.367961 0.359317 7 1 0 0.963693 -2.444066 0.306438 8 1 0 0.314838 -1.241449 2.350135 9 1 0 0.325173 1.249440 2.350362 10 1 0 3.111398 -1.140407 -0.308511 11 1 0 1.952100 -1.178445 -1.615032 12 1 0 3.115002 1.138805 -0.334430 13 1 0 1.936218 1.164884 -1.622852 14 1 0 0.979956 2.447167 0.305641 15 6 0 -2.580950 -0.000656 0.173750 16 6 0 -0.716333 -0.691445 -0.871236 17 6 0 -0.717924 0.692215 -0.872711 18 1 0 -2.878263 -0.001561 1.226315 19 1 0 -0.389391 -1.345256 -1.668321 20 1 0 -0.386753 1.348479 -1.665625 21 1 0 -3.469188 -0.001671 -0.482097 22 8 0 -1.786176 1.143948 -0.099309 23 8 0 -1.781947 -1.145007 -0.096099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411721 0.000000 3 C 2.401982 1.382851 0.000000 4 C 2.921151 2.517166 1.514650 0.000000 5 C 2.519591 2.923820 2.559615 1.557482 0.000000 6 C 1.382703 2.402519 2.733355 2.559381 1.514525 7 H 3.385600 2.134936 1.088907 2.218684 3.541074 8 H 2.167453 1.087075 2.145662 3.490747 4.010422 9 H 1.087089 2.167622 3.377936 4.007661 3.492932 10 H 3.491195 2.997983 2.128043 1.098738 2.181074 11 H 3.847235 3.388384 2.156393 1.098229 2.203392 12 H 3.011734 3.507880 3.286119 2.181116 1.098718 13 H 3.385891 3.841904 3.319862 2.203863 1.098362 14 H 2.135464 3.386157 3.814890 3.541385 2.218602 15 C 3.701283 3.695424 3.933040 4.824596 4.824546 16 C 3.160774 2.831401 2.297055 2.846360 3.200120 17 C 2.836267 3.158701 3.010874 3.205393 2.846667 18 H 3.747824 3.741248 4.297048 5.376114 5.377658 19 H 3.979117 3.466607 2.517026 2.779827 3.448527 20 H 3.464787 3.974206 3.698811 3.453408 2.774917 21 H 4.762981 4.757145 4.844785 5.640721 5.640057 22 O 3.078523 3.560083 3.854102 4.380512 3.952240 23 O 3.562062 3.069613 2.928932 3.947807 4.375670 6 7 8 9 10 6 C 0.000000 7 H 3.815384 0.000000 8 H 3.378189 2.458455 0.000000 9 H 2.145150 4.269346 2.490910 0.000000 10 H 3.274858 2.586567 3.859969 4.532552 0.000000 11 H 3.329185 2.504155 4.290355 4.926040 1.747116 12 H 2.129552 4.227979 4.551199 3.873434 2.279362 13 H 2.155254 4.206244 4.919750 4.288245 2.902224 14 H 1.088910 4.891261 4.269453 2.458491 4.217928 15 C 3.945301 4.307244 3.829074 3.840043 5.825327 16 C 3.017964 2.698348 3.426813 3.902623 3.894836 17 C 2.309339 3.748931 3.897741 3.433184 4.282585 18 H 4.309415 4.644634 3.605023 3.618078 6.287185 19 H 3.706097 2.633988 4.081017 4.836616 3.761192 20 H 2.520940 4.482871 4.829729 4.079804 4.502596 21 H 4.857564 5.122257 4.886455 4.897477 6.680641 22 O 2.945440 4.538750 4.012998 3.235709 5.408167 23 O 3.861735 3.064005 3.223333 4.019765 4.897956 11 12 13 14 15 11 H 0.000000 12 H 2.891700 0.000000 13 H 2.343396 1.746494 0.000000 14 H 4.216529 2.584555 2.505548 0.000000 15 C 5.013529 5.830994 4.999108 4.323111 0.000000 16 C 2.812639 4.279849 3.323690 3.756771 2.246327 17 C 3.343567 3.896218 2.798321 2.711304 2.246334 18 H 5.726318 6.297268 5.714681 4.661520 1.093749 19 H 2.348030 4.497843 3.422182 4.489333 3.162927 20 H 3.443565 3.752110 2.330608 2.638352 3.165117 21 H 5.662041 6.683865 5.646290 5.139283 1.104130 22 O 4.654636 4.906817 4.022169 3.084454 1.419981 23 O 4.031301 5.408578 4.635874 4.548981 1.421536 16 17 18 19 20 16 C 0.000000 17 C 1.383662 0.000000 18 H 3.090243 3.091002 0.000000 19 H 1.081528 2.211835 4.047087 0.000000 20 H 2.213813 1.081235 4.048894 2.693737 0.000000 21 H 2.864512 2.864177 1.807723 3.563355 3.567219 22 O 2.260333 1.394050 2.064491 3.257137 2.110347 23 O 1.393588 2.260676 2.063530 2.109785 3.259977 21 22 23 21 H 0.000000 22 O 2.071594 0.000000 23 O 2.074366 2.288961 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 -0.820233 -0.706900 1.467236 2 6 0 -0.813977 0.704807 1.467007 3 6 0 -1.098047 1.366169 0.286253 4 6 0 -2.082564 0.782342 -0.705734 5 6 0 -2.082788 -0.775126 -0.712130 6 6 0 -1.111463 -1.367153 0.287778 7 1 0 -0.956452 2.444757 0.238094 8 1 0 -0.368927 1.242445 2.300438 9 1 0 -0.380903 -1.248436 2.301197 10 1 0 -3.085950 1.142270 -0.439473 11 1 0 -1.888610 1.179093 -1.711257 12 1 0 -3.090287 -1.136948 -0.464721 13 1 0 -1.874045 -1.164248 -1.717818 14 1 0 -0.975903 -2.446465 0.238461 15 6 0 2.588954 -0.000995 0.210796 16 6 0 0.756413 0.690630 -0.888945 17 6 0 0.757136 -0.693031 -0.889907 18 1 0 2.855104 0.000091 1.271668 19 1 0 0.453543 1.344369 -1.695542 20 1 0 0.449056 -1.349363 -1.692020 21 1 0 3.496143 -0.000788 -0.418577 22 8 0 1.801823 -1.145181 -0.085193 23 8 0 1.799007 1.143777 -0.082879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521920 0.9973835 0.9260636 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 648.8501983156 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.011717 -0.001183 -0.004611 Ang= 1.45 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=164757868. 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) = -500.490575651 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 0.000090958 0.000039026 -0.000293142 2 6 -0.000134545 0.000038921 -0.000012409 3 6 0.000175646 -0.000009617 0.000188603 4 6 0.000027979 -0.000037960 -0.000003674 5 6 -0.000023115 0.000073494 0.000022010 6 6 -0.000183876 -0.000148484 0.000139772 7 1 -0.000051432 -0.000003663 -0.000006059 8 1 -0.000005418 0.000008406 -0.000005835 9 1 0.000003066 -0.000004089 0.000013892 10 1 0.000000698 -0.000004130 -0.000059425 11 1 -0.000036683 -0.000026194 -0.000010978 12 1 0.000003636 0.000018713 0.000020415 13 1 0.000029912 0.000000909 -0.000014622 14 1 -0.000004455 -0.000000751 0.000075653 15 6 0.000256981 -0.000632765 -0.000903338 16 6 -0.000294839 0.000379539 0.000061578 17 6 -0.001192719 -0.000414970 0.000482426 18 1 0.000144404 0.000156082 -0.000096208 19 1 0.000134842 0.000008884 0.000094223 20 1 -0.000067139 -0.000042870 -0.000023871 21 1 -0.000427556 -0.000158311 0.000206808 22 8 0.001403319 0.000212583 0.000088435 23 8 0.000150336 0.000547246 0.000035746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403319 RMS 0.000302454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062066 RMS 0.000143387 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 --- -0.03893 0.00043 0.00182 0.00327 0.00476 Eigenvalues --- 0.01344 0.01442 0.01498 0.01599 0.02300 Eigenvalues --- 0.02386 0.02529 0.02834 0.03213 0.03512 Eigenvalues --- 0.03611 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05191 0.05472 0.07199 0.07204 0.07504 Eigenvalues --- 0.07547 0.07939 0.08524 0.09192 0.09457 Eigenvalues --- 0.09539 0.10073 0.10658 0.10969 0.11803 Eigenvalues --- 0.11868 0.12640 0.14566 0.18601 0.18981 Eigenvalues --- 0.23127 0.25512 0.25758 0.25891 0.28657 Eigenvalues --- 0.29197 0.29886 0.30412 0.31509 0.31908 Eigenvalues --- 0.31969 0.32734 0.33957 0.35259 0.35278 Eigenvalues --- 0.35972 0.36064 0.37258 0.38790 0.39083 Eigenvalues --- 0.41529 0.41596 0.43839 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56557 -0.55814 -0.17503 0.17401 0.15777 D82 R21 D11 D5 D17 1 -0.15534 0.12392 0.11844 -0.11681 -0.11269 RFO step: Lambda0=7.950618798D-07 Lambda=-2.51563328D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00419971 RMS(Int)= 0.00001624 Iteration 2 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66777 -0.00007 0.00000 -0.00055 -0.00055 2.66722 R2 2.61293 -0.00026 0.00000 0.00056 0.00056 2.61349 R3 2.05430 0.00001 0.00000 -0.00005 -0.00005 2.05425 R4 2.61321 -0.00004 0.00000 -0.00058 -0.00058 2.61263 R5 2.05427 -0.00001 0.00000 0.00006 0.00006 2.05434 R6 2.86227 -0.00001 0.00000 -0.00023 -0.00023 2.86204 R7 2.05774 0.00001 0.00000 0.00000 0.00000 2.05774 R8 4.34080 0.00002 0.00000 0.01294 0.01294 4.35375 R9 2.94321 0.00001 0.00000 0.00033 0.00033 2.94355 R10 2.07631 -0.00001 0.00000 0.00004 0.00004 2.07636 R11 2.07535 0.00002 0.00000 0.00020 0.00020 2.07555 R12 2.86204 -0.00001 0.00000 0.00047 0.00047 2.86251 R13 2.07628 0.00002 0.00000 -0.00005 -0.00005 2.07622 R14 2.07560 0.00001 0.00000 -0.00006 -0.00006 2.07554 R15 2.05774 0.00000 0.00000 0.00007 0.00007 2.05781 R16 4.36402 -0.00004 0.00000 -0.01985 -0.01985 4.34417 R17 2.06689 -0.00013 0.00000 -0.00038 -0.00038 2.06651 R18 2.08650 0.00022 0.00000 0.00078 0.00078 2.08729 R19 2.68338 0.00022 0.00000 0.00177 0.00177 2.68514 R20 2.68631 -0.00056 0.00000 -0.00255 -0.00255 2.68376 R21 2.61474 -0.00040 0.00000 -0.00058 -0.00058 2.61416 R22 2.04379 -0.00003 0.00000 -0.00044 -0.00044 2.04335 R23 2.63350 -0.00051 0.00000 -0.00239 -0.00239 2.63111 R24 2.04324 -0.00003 0.00000 0.00046 0.00046 2.04370 R25 2.63437 -0.00106 0.00000 -0.00218 -0.00218 2.63219 A1 2.06951 0.00005 0.00000 -0.00091 -0.00091 2.06860 A2 2.09034 -0.00003 0.00000 -0.00003 -0.00003 2.09030 A3 2.09628 -0.00002 0.00000 0.00051 0.00051 2.09680 A4 2.06858 -0.00004 0.00000 0.00066 0.00066 2.06925 A5 2.09008 0.00001 0.00000 0.00016 0.00016 2.09024 A6 2.09693 0.00003 0.00000 -0.00023 -0.00023 2.09670 A7 2.10411 0.00005 0.00000 0.00225 0.00223 2.10634 A8 2.07691 -0.00001 0.00000 0.00049 0.00048 2.07738 A9 1.70152 -0.00009 0.00000 -0.00342 -0.00341 1.69810 A10 2.02345 -0.00002 0.00000 0.00063 0.00063 2.02408 A11 1.64720 0.00001 0.00000 -0.00432 -0.00432 1.64288 A12 1.73523 0.00002 0.00000 -0.00023 -0.00023 1.73501 A13 1.96951 -0.00007 0.00000 -0.00025 -0.00028 1.96923 A14 1.88453 0.00003 0.00000 0.00150 0.00151 1.88603 A15 1.92367 0.00001 0.00000 -0.00080 -0.00079 1.92288 A16 1.90545 0.00003 0.00000 -0.00004 -0.00004 1.90542 A17 1.93641 0.00003 0.00000 0.00031 0.00031 1.93673 A18 1.83881 -0.00002 0.00000 -0.00069 -0.00070 1.83811 A19 1.96936 -0.00001 0.00000 -0.00024 -0.00027 1.96909 A20 1.90553 0.00001 0.00000 0.00015 0.00016 1.90569 A21 1.93693 0.00000 0.00000 -0.00024 -0.00024 1.93669 A22 1.88672 0.00000 0.00000 -0.00086 -0.00085 1.88587 A23 1.92211 0.00000 0.00000 0.00060 0.00060 1.92272 A24 1.83774 -0.00001 0.00000 0.00063 0.00063 1.83837 A25 2.10783 0.00004 0.00000 -0.00223 -0.00226 2.10557 A26 2.07797 -0.00002 0.00000 -0.00129 -0.00130 2.07668 A27 1.69631 -0.00004 0.00000 0.00337 0.00338 1.69969 A28 2.02350 -0.00002 0.00000 -0.00018 -0.00018 2.02331 A29 1.63899 0.00005 0.00000 0.00568 0.00568 1.64468 A30 1.73707 0.00000 0.00000 -0.00001 -0.00001 1.73706 A31 1.93152 -0.00015 0.00000 -0.00180 -0.00180 1.92972 A32 1.91545 -0.00030 0.00000 -0.00361 -0.00361 1.91183 A33 1.91219 -0.00006 0.00000 -0.00005 -0.00005 1.91214 A34 1.91430 0.00039 0.00000 0.00398 0.00398 1.91827 A35 1.91630 0.00015 0.00000 0.00183 0.00183 1.91813 A36 1.87318 -0.00002 0.00000 -0.00030 -0.00031 1.87287 A37 1.87011 0.00007 0.00000 -0.00312 -0.00313 1.86699 A38 1.54851 -0.00003 0.00000 -0.00536 -0.00535 1.54315 A39 1.78487 -0.00014 0.00000 0.00013 0.00013 1.78500 A40 2.21941 0.00004 0.00000 0.00310 0.00307 2.22249 A41 1.90199 -0.00001 0.00000 0.00004 0.00003 1.90203 A42 2.03123 0.00003 0.00000 0.00168 0.00166 2.03289 A43 1.86621 -0.00002 0.00000 0.00349 0.00349 1.86970 A44 1.54136 0.00006 0.00000 0.00608 0.00610 1.54746 A45 1.78986 -0.00029 0.00000 -0.00307 -0.00307 1.78679 A46 2.22356 -0.00006 0.00000 -0.00427 -0.00430 2.21926 A47 1.90110 0.00026 0.00000 0.00035 0.00035 1.90145 A48 2.03183 -0.00010 0.00000 0.00003 0.00002 2.03186 A49 1.84874 -0.00022 0.00000 -0.00157 -0.00157 1.84717 A50 1.84770 -0.00008 0.00000 -0.00018 -0.00018 1.84752 D1 -0.00125 0.00003 0.00000 0.00391 0.00391 0.00265 D2 -2.89311 0.00002 0.00000 0.00130 0.00130 -2.89181 D3 2.89291 0.00003 0.00000 0.00206 0.00206 2.89496 D4 0.00105 0.00002 0.00000 -0.00055 -0.00055 0.00050 D5 -0.57592 -0.00001 0.00000 -0.00732 -0.00731 -0.58323 D6 2.98538 0.00000 0.00000 0.00269 0.00269 2.98807 D7 1.15057 0.00003 0.00000 0.00101 0.00101 1.15158 D8 2.81397 -0.00001 0.00000 -0.00538 -0.00538 2.80860 D9 0.09209 0.00001 0.00000 0.00463 0.00463 0.09672 D10 -1.74272 0.00003 0.00000 0.00295 0.00295 -1.73977 D11 0.58460 -0.00002 0.00000 -0.00539 -0.00540 0.57920 D12 -2.98952 0.00003 0.00000 0.00354 0.00354 -2.98598 D13 -1.15401 0.00000 0.00000 0.00133 0.00133 -1.15268 D14 -2.80774 -0.00002 0.00000 -0.00272 -0.00273 -2.81047 D15 -0.09867 0.00004 0.00000 0.00621 0.00621 -0.09246 D16 1.73684 0.00001 0.00000 0.00400 0.00400 1.74084 D17 -0.56064 0.00004 0.00000 0.01072 0.01073 -0.54992 D18 1.54693 0.00005 0.00000 0.01154 0.01154 1.55847 D19 -2.73622 0.00004 0.00000 0.01112 0.01113 -2.72510 D20 3.00086 -0.00002 0.00000 0.00210 0.00210 3.00295 D21 -1.17476 -0.00001 0.00000 0.00291 0.00291 -1.17184 D22 0.82527 -0.00001 0.00000 0.00250 0.00250 0.82777 D23 1.20846 -0.00005 0.00000 0.00447 0.00447 1.21292 D24 -2.96715 -0.00004 0.00000 0.00528 0.00528 -2.96187 D25 -0.96712 -0.00004 0.00000 0.00487 0.00487 -0.96226 D26 0.99455 -0.00002 0.00000 0.00027 0.00027 0.99483 D27 -3.04210 0.00002 0.00000 0.00088 0.00089 -3.04121 D28 -1.00456 0.00003 0.00000 0.00136 0.00137 -1.00319 D29 -1.12817 -0.00006 0.00000 -0.00058 -0.00058 -1.12875 D30 1.11836 -0.00002 0.00000 0.00003 0.00004 1.11840 D31 -3.12729 -0.00001 0.00000 0.00051 0.00052 -3.12677 D32 3.10922 -0.00005 0.00000 -0.00021 -0.00021 3.10901 D33 -0.92743 0.00000 0.00000 0.00040 0.00040 -0.92703 D34 1.11010 0.00000 0.00000 0.00088 0.00088 1.11099 D35 0.01306 -0.00002 0.00000 -0.01333 -0.01332 -0.00027 D36 2.11138 -0.00001 0.00000 -0.01446 -0.01446 2.09692 D37 -2.15377 -0.00001 0.00000 -0.01374 -0.01374 -2.16751 D38 -2.08254 -0.00003 0.00000 -0.01503 -0.01502 -2.09756 D39 0.01579 -0.00002 0.00000 -0.01616 -0.01617 -0.00038 D40 2.03382 -0.00002 0.00000 -0.01544 -0.01544 2.01838 D41 2.18166 -0.00003 0.00000 -0.01434 -0.01434 2.16733 D42 -2.00320 -0.00003 0.00000 -0.01547 -0.01548 -2.01867 D43 0.01483 -0.00003 0.00000 -0.01475 -0.01475 0.00008 D44 0.53907 0.00001 0.00000 0.01244 0.01244 0.55151 D45 -3.00979 -0.00001 0.00000 0.00249 0.00249 -3.00730 D46 -1.21953 0.00001 0.00000 0.00537 0.00537 -1.21417 D47 -1.57001 0.00000 0.00000 0.01299 0.01299 -1.55702 D48 1.16432 -0.00002 0.00000 0.00304 0.00304 1.16736 D49 2.95457 0.00000 0.00000 0.00592 0.00592 2.96049 D50 2.71402 0.00000 0.00000 0.01240 0.01239 2.72641 D51 -0.83484 -0.00002 0.00000 0.00245 0.00245 -0.83239 D52 0.95541 0.00001 0.00000 0.00532 0.00532 0.96074 D53 -0.99799 -0.00005 0.00000 0.00011 0.00011 -0.99787 D54 3.03773 -0.00001 0.00000 0.00172 0.00170 3.03943 D55 1.00083 0.00010 0.00000 0.00050 0.00050 1.00132 D56 1.12607 -0.00001 0.00000 -0.00054 -0.00054 1.12553 D57 -1.12140 0.00003 0.00000 0.00106 0.00104 -1.12035 D58 3.12489 0.00014 0.00000 -0.00016 -0.00016 3.12473 D59 -3.11281 -0.00002 0.00000 0.00054 0.00055 -3.11226 D60 0.92291 0.00002 0.00000 0.00214 0.00213 0.92504 D61 -1.11400 0.00013 0.00000 0.00093 0.00093 -1.11306 D62 2.37074 0.00000 0.00000 0.00226 0.00226 2.37301 D63 -1.78697 -0.00013 0.00000 0.00027 0.00026 -1.78671 D64 0.29403 0.00025 0.00000 0.00451 0.00450 0.29853 D65 -2.37343 0.00022 0.00000 -0.00022 -0.00022 -2.37365 D66 1.78509 0.00035 0.00000 0.00088 0.00088 1.78596 D67 -0.29462 -0.00019 0.00000 -0.00475 -0.00475 -0.29937 D68 0.00229 0.00002 0.00000 -0.00054 -0.00054 0.00175 D69 1.76827 0.00006 0.00000 0.00858 0.00856 1.77683 D70 -1.92019 0.00025 0.00000 0.00117 0.00117 -1.91902 D71 -1.77461 -0.00001 0.00000 0.00781 0.00782 -1.76679 D72 -0.00863 0.00002 0.00000 0.01692 0.01692 0.00828 D73 2.58610 0.00021 0.00000 0.00951 0.00952 2.59562 D74 1.92129 -0.00012 0.00000 -0.00187 -0.00186 1.91943 D75 -2.59592 -0.00008 0.00000 0.00725 0.00723 -2.58868 D76 -0.00118 0.00011 0.00000 -0.00016 -0.00016 -0.00134 D77 2.15918 0.00009 0.00000 -0.00026 -0.00026 2.15892 D78 0.18357 0.00008 0.00000 0.00318 0.00318 0.18675 D79 -2.47075 -0.00001 0.00000 -0.00590 -0.00590 -2.47665 D80 -2.15516 -0.00014 0.00000 -0.00519 -0.00519 -2.16035 D81 -0.18195 -0.00020 0.00000 -0.00256 -0.00256 -0.18451 D82 2.48023 -0.00004 0.00000 -0.01059 -0.01061 2.46962 Item Value Threshold Converged? Maximum Force 0.001062 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.021201 0.001800 NO RMS Displacement 0.004201 0.001200 NO Predicted change in Energy=-1.224279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786413 0.707560 1.528509 2 6 0 0.784763 -0.703868 1.530459 3 6 0 1.107634 -1.366811 0.360975 4 6 0 2.115261 -0.781397 -0.606377 5 6 0 2.115709 0.776258 -0.609439 6 6 0 1.107939 1.365946 0.355550 7 1 0 0.967972 -2.445489 0.309296 8 1 0 0.317749 -1.241825 2.351618 9 1 0 0.321109 1.248911 2.348349 10 1 0 3.112616 -1.141964 -0.319059 11 1 0 1.943958 -1.176340 -1.616828 12 1 0 3.113004 1.137639 -0.323211 13 1 0 1.944550 1.167284 -1.621434 14 1 0 0.972438 2.445098 0.301971 15 6 0 -2.579299 0.001195 0.172777 16 6 0 -0.717723 -0.691212 -0.871752 17 6 0 -0.715853 0.692141 -0.870994 18 1 0 -2.876075 0.001319 1.225285 19 1 0 -0.386885 -1.347065 -1.665227 20 1 0 -0.388975 1.345313 -1.668565 21 1 0 -3.469350 0.001608 -0.481310 22 8 0 -1.780792 1.145379 -0.095982 23 8 0 -1.782195 -1.142990 -0.096276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411430 0.000000 3 C 2.401944 1.382546 0.000000 4 C 2.922425 2.518393 1.514527 0.000000 5 C 2.518446 2.922560 2.559427 1.557659 0.000000 6 C 1.382999 2.401871 2.732763 2.559509 1.514772 7 H 3.385434 2.134959 1.088908 2.218993 3.541331 8 H 2.167316 1.087108 2.145274 3.491816 4.009138 9 H 1.087063 2.167318 3.377911 4.008933 3.491776 10 H 3.499352 3.005253 2.129073 1.098761 2.181220 11 H 3.844754 3.387090 2.155788 1.098333 2.203854 12 H 3.004473 3.499707 3.280532 2.181370 1.098690 13 H 3.387442 3.844573 3.324456 2.203824 1.098330 14 H 2.134956 3.385320 3.814762 3.541385 2.218730 15 C 3.696617 3.695582 3.937046 4.822699 4.822415 16 C 3.159151 2.833415 2.303904 2.846815 3.201658 17 C 2.831017 3.157161 3.013659 3.202584 2.844861 18 H 3.742264 3.740609 4.299855 5.374111 5.374445 19 H 3.974677 3.463939 2.517831 2.775226 3.447632 20 H 3.465479 3.976249 3.703308 3.452874 2.778311 21 H 4.759123 4.758402 4.850855 5.640622 5.639981 22 O 3.069396 3.556275 3.855245 4.376322 3.947481 23 O 3.558399 3.070565 2.934329 3.947292 4.374986 6 7 8 9 10 6 C 0.000000 7 H 3.814284 0.000000 8 H 3.377745 2.458186 0.000000 9 H 2.145704 4.269047 2.490741 0.000000 10 H 3.280768 2.587180 3.867011 4.541350 0.000000 11 H 3.324518 2.504644 4.289220 4.923222 1.746753 12 H 2.129114 4.223746 4.542027 3.865785 2.279607 13 H 2.155887 4.211121 4.922949 4.289685 2.897099 14 H 1.088944 4.890594 4.268849 2.458201 4.222920 15 C 3.935947 4.311384 3.832145 3.834354 5.826372 16 C 3.011845 2.704427 3.430086 3.900294 3.896169 17 C 2.298835 3.751409 3.897921 3.427748 4.280858 18 H 4.300118 4.647860 3.607567 3.611058 6.289397 19 H 3.698441 2.634561 4.079538 4.832095 3.755095 20 H 2.517581 4.485913 4.832661 4.080331 4.502094 21 H 4.849054 5.128661 4.890166 4.891861 6.682541 22 O 2.932114 4.540295 4.011653 3.225439 5.406213 23 O 3.853800 3.069920 3.226719 4.015130 4.899878 11 12 13 14 15 11 H 0.000000 12 H 2.897346 0.000000 13 H 2.343628 1.746868 0.000000 14 H 4.211941 2.585019 2.505453 0.000000 15 C 5.004911 5.825790 5.004414 4.313258 0.000000 16 C 2.806249 4.280194 3.332225 3.751094 2.244089 17 C 3.334979 3.893415 2.804757 2.701672 2.244838 18 H 5.718147 6.289525 5.718540 4.651410 1.093549 19 H 2.337588 4.497108 3.429206 4.483093 3.162711 20 H 3.435693 3.757254 2.340780 2.635523 3.161442 21 H 5.655163 6.681537 5.654113 5.129683 1.104545 22 O 4.645117 4.899074 4.025624 3.070490 1.420917 23 O 4.024600 5.405158 4.642423 4.541032 1.420184 16 17 18 19 20 16 C 0.000000 17 C 1.383355 0.000000 18 H 3.087984 3.088395 0.000000 19 H 1.081295 2.213004 4.045895 0.000000 20 H 2.211430 1.081481 4.045536 2.692381 0.000000 21 H 2.864245 2.865386 1.806777 3.566815 3.564243 22 O 2.259425 1.392897 2.062587 3.258494 2.109537 23 O 1.392324 2.259420 2.062169 2.109536 3.256502 21 22 23 21 H 0.000000 22 O 2.075553 0.000000 23 O 2.074812 2.288369 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 -0.815393 -0.706980 1.466420 2 6 0 -0.814869 0.704449 1.467412 3 6 0 -1.104157 1.366334 0.288576 4 6 0 -2.082835 0.779469 -0.707201 5 6 0 -2.082015 -0.778188 -0.709165 6 6 0 -1.102236 -1.366426 0.285091 7 1 0 -0.963870 2.445084 0.240204 8 1 0 -0.372296 1.243336 2.301398 9 1 0 -0.373675 -1.247404 2.299807 10 1 0 -3.088382 1.139459 -0.449213 11 1 0 -1.882571 1.173848 -1.712535 12 1 0 -3.086924 -1.140146 -0.451750 13 1 0 -1.881254 -1.169778 -1.715486 14 1 0 -0.964420 -2.445509 0.236237 15 6 0 2.587720 0.001065 0.208458 16 6 0 0.756726 0.691303 -0.890162 17 6 0 0.755882 -0.692050 -0.888474 18 1 0 2.853817 0.001898 1.269137 19 1 0 0.448565 1.346351 -1.693374 20 1 0 0.452789 -1.346027 -1.694731 21 1 0 3.496383 0.000892 -0.419516 22 8 0 1.798217 -1.143925 -0.082552 23 8 0 1.797896 1.144443 -0.084436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531490 0.9986554 0.9271225 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 649.0955674500 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000221 -0.000194 -0.000608 Ang= 0.08 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=164757868. 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) = -500.490584960 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 -0.000042381 0.000048751 -0.000101081 2 6 0.000045493 0.000002881 0.000099355 3 6 -0.000083081 -0.000044183 -0.000106670 4 6 0.000062123 -0.000003838 -0.000004887 5 6 -0.000092980 0.000008279 -0.000008533 6 6 0.000089350 -0.000027485 0.000139787 7 1 0.000058819 -0.000010281 0.000041340 8 1 -0.000004783 0.000005923 -0.000009626 9 1 -0.000025431 0.000002469 -0.000010086 10 1 -0.000014241 -0.000009307 -0.000004869 11 1 -0.000005269 0.000005814 0.000006789 12 1 0.000002036 0.000001994 0.000002380 13 1 -0.000000799 -0.000002027 -0.000000967 14 1 -0.000040012 -0.000007455 -0.000023886 15 6 -0.000081249 0.000303182 0.000132961 16 6 0.000222702 0.000038145 0.000062138 17 6 -0.000016551 0.000038333 -0.000323706 18 1 -0.000028358 -0.000005801 0.000030643 19 1 -0.000073384 0.000042246 -0.000073654 20 1 0.000087426 0.000025546 0.000049411 21 1 0.000049175 0.000029509 -0.000027763 22 8 -0.000088514 -0.000240278 0.000075859 23 8 -0.000020091 -0.000202417 0.000055065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323706 RMS 0.000086722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209059 RMS 0.000036951 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 --- -0.03894 -0.00042 0.00247 0.00379 0.00484 Eigenvalues --- 0.01344 0.01443 0.01498 0.01600 0.02301 Eigenvalues --- 0.02392 0.02534 0.02838 0.03213 0.03517 Eigenvalues --- 0.03612 0.04080 0.04362 0.04660 0.05187 Eigenvalues --- 0.05193 0.05472 0.07200 0.07208 0.07504 Eigenvalues --- 0.07546 0.07943 0.08525 0.09192 0.09467 Eigenvalues --- 0.09579 0.10105 0.10658 0.10980 0.11803 Eigenvalues --- 0.11868 0.12642 0.14567 0.18603 0.18980 Eigenvalues --- 0.23172 0.25514 0.25766 0.25892 0.28658 Eigenvalues --- 0.29189 0.29886 0.30412 0.31509 0.31909 Eigenvalues --- 0.31973 0.32740 0.33961 0.35259 0.35278 Eigenvalues --- 0.35973 0.36064 0.37296 0.38790 0.39090 Eigenvalues --- 0.41536 0.41600 0.43839 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56673 -0.55693 -0.17610 0.17304 0.15781 D82 R21 D11 D5 D71 1 -0.15450 0.12385 0.11907 -0.11602 -0.11432 RFO step: Lambda0=1.200179289D-09 Lambda=-4.18220627D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06165258 RMS(Int)= 0.00232074 Iteration 2 RMS(Cart)= 0.00289394 RMS(Int)= 0.00063414 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00063414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00002 0.00000 0.00043 0.00069 2.66791 R2 2.61349 -0.00008 0.00000 -0.00107 -0.00093 2.61256 R3 2.05425 0.00001 0.00000 0.00010 0.00010 2.05435 R4 2.61263 0.00006 0.00000 0.00043 0.00055 2.61318 R5 2.05434 -0.00001 0.00000 -0.00035 -0.00035 2.05399 R6 2.86204 0.00001 0.00000 -0.00180 -0.00187 2.86017 R7 2.05774 0.00000 0.00000 0.00037 0.00037 2.05811 R8 4.35375 0.00001 0.00000 0.03917 0.03911 4.39286 R9 2.94355 0.00003 0.00000 0.00018 0.00004 2.94359 R10 2.07636 -0.00001 0.00000 -0.00038 -0.00038 2.07597 R11 2.07555 -0.00001 0.00000 0.00143 0.00143 2.07698 R12 2.86251 -0.00003 0.00000 0.00104 0.00102 2.86352 R13 2.07622 0.00000 0.00000 0.00041 0.00041 2.07663 R14 2.07554 0.00000 0.00000 -0.00175 -0.00175 2.07380 R15 2.05781 0.00000 0.00000 -0.00041 -0.00041 2.05739 R16 4.34417 -0.00004 0.00000 -0.04613 -0.04614 4.29803 R17 2.06651 0.00004 0.00000 0.00021 0.00021 2.06672 R18 2.08729 -0.00002 0.00000 0.00003 0.00003 2.08732 R19 2.68514 -0.00015 0.00000 -0.01310 -0.01267 2.67247 R20 2.68376 0.00021 0.00000 0.01308 0.01340 2.69716 R21 2.61416 -0.00003 0.00000 0.00035 -0.00024 2.61393 R22 2.04335 0.00001 0.00000 -0.00002 -0.00002 2.04333 R23 2.63111 0.00019 0.00000 -0.00131 -0.00152 2.62959 R24 2.04370 0.00001 0.00000 0.00034 0.00034 2.04404 R25 2.63219 0.00007 0.00000 0.01185 0.01177 2.64396 A1 2.06860 0.00002 0.00000 -0.00428 -0.00503 2.06357 A2 2.09030 -0.00001 0.00000 0.00089 0.00129 2.09159 A3 2.09680 -0.00001 0.00000 0.00416 0.00452 2.10132 A4 2.06925 -0.00002 0.00000 0.00453 0.00375 2.07300 A5 2.09024 0.00001 0.00000 -0.00154 -0.00114 2.08910 A6 2.09670 0.00000 0.00000 -0.00546 -0.00512 2.09158 A7 2.10634 -0.00001 0.00000 0.01855 0.01718 2.12353 A8 2.07738 0.00000 0.00000 -0.00351 -0.00340 2.07399 A9 1.69810 -0.00002 0.00000 -0.01817 -0.01769 1.68041 A10 2.02408 0.00001 0.00000 -0.00334 -0.00253 2.02155 A11 1.64288 0.00000 0.00000 -0.02633 -0.02686 1.61602 A12 1.73501 0.00004 0.00000 0.01698 0.01728 1.75229 A13 1.96923 -0.00002 0.00000 -0.00301 -0.00658 1.96265 A14 1.88603 0.00000 0.00000 0.01175 0.01286 1.89890 A15 1.92288 0.00000 0.00000 -0.00710 -0.00600 1.91688 A16 1.90542 0.00001 0.00000 0.00146 0.00273 1.90815 A17 1.93673 0.00001 0.00000 0.00169 0.00251 1.93923 A18 1.83811 0.00000 0.00000 -0.00446 -0.00498 1.83312 A19 1.96909 0.00002 0.00000 0.00327 -0.00043 1.96866 A20 1.90569 -0.00001 0.00000 -0.00090 0.00029 1.90598 A21 1.93669 -0.00001 0.00000 -0.00208 -0.00111 1.93558 A22 1.88587 -0.00001 0.00000 -0.01175 -0.01073 1.87514 A23 1.92272 0.00000 0.00000 0.00656 0.00783 1.93055 A24 1.83837 0.00000 0.00000 0.00459 0.00404 1.84241 A25 2.10557 0.00002 0.00000 -0.01702 -0.01825 2.08732 A26 2.07668 -0.00001 0.00000 0.00256 0.00265 2.07933 A27 1.69969 0.00000 0.00000 0.01299 0.01344 1.71314 A28 2.02331 0.00001 0.00000 0.00368 0.00446 2.02777 A29 1.64468 -0.00002 0.00000 0.02767 0.02717 1.67185 A30 1.73706 -0.00002 0.00000 -0.01548 -0.01524 1.72182 A31 1.92972 0.00002 0.00000 0.00306 0.00304 1.93276 A32 1.91183 0.00005 0.00000 0.00975 0.00969 1.92152 A33 1.91214 0.00002 0.00000 -0.00578 -0.00583 1.90631 A34 1.91827 -0.00005 0.00000 -0.00234 -0.00227 1.91601 A35 1.91813 0.00001 0.00000 -0.00160 -0.00152 1.91660 A36 1.87287 -0.00005 0.00000 -0.00325 -0.00331 1.86956 A37 1.86699 0.00000 0.00000 -0.00879 -0.01008 1.85691 A38 1.54315 0.00005 0.00000 -0.01169 -0.01119 1.53197 A39 1.78500 -0.00001 0.00000 0.00946 0.01021 1.79521 A40 2.22249 -0.00004 0.00000 0.00058 0.00040 2.22288 A41 1.90203 0.00000 0.00000 0.00066 0.00065 1.90268 A42 2.03289 0.00002 0.00000 0.00580 0.00594 2.03883 A43 1.86970 0.00002 0.00000 0.00944 0.00810 1.87780 A44 1.54746 -0.00002 0.00000 0.01768 0.01811 1.56557 A45 1.78679 -0.00005 0.00000 -0.02317 -0.02236 1.76443 A46 2.21926 0.00003 0.00000 0.00160 0.00137 2.22063 A47 1.90145 -0.00004 0.00000 -0.00430 -0.00427 1.89718 A48 2.03186 0.00003 0.00000 -0.00121 -0.00100 2.03086 A49 1.84717 0.00013 0.00000 0.00270 0.00217 1.84934 A50 1.84752 -0.00003 0.00000 -0.00575 -0.00655 1.84097 D1 0.00265 -0.00003 0.00000 -0.02939 -0.02940 -0.02675 D2 -2.89181 -0.00001 0.00000 -0.01751 -0.01763 -2.90944 D3 2.89496 -0.00002 0.00000 -0.02537 -0.02528 2.86969 D4 0.00050 0.00000 0.00000 -0.01349 -0.01350 -0.01300 D5 -0.58323 0.00003 0.00000 -0.01650 -0.01583 -0.59906 D6 2.98807 -0.00001 0.00000 0.01085 0.01107 2.99915 D7 1.15158 0.00002 0.00000 0.02045 0.02007 1.17165 D8 2.80860 0.00003 0.00000 -0.02005 -0.01949 2.78910 D9 0.09672 -0.00001 0.00000 0.00731 0.00741 0.10413 D10 -1.73977 0.00001 0.00000 0.01690 0.01641 -1.72337 D11 0.57920 0.00001 0.00000 -0.02055 -0.02128 0.55791 D12 -2.98598 -0.00001 0.00000 0.00980 0.00951 -2.97648 D13 -1.15268 0.00002 0.00000 0.01774 0.01817 -1.13451 D14 -2.81047 -0.00001 0.00000 -0.03189 -0.03249 -2.84296 D15 -0.09246 -0.00002 0.00000 -0.00154 -0.00170 -0.09417 D16 1.74084 0.00000 0.00000 0.00640 0.00696 1.74780 D17 -0.54992 0.00000 0.00000 0.12166 0.12154 -0.42838 D18 1.55847 0.00001 0.00000 0.12964 0.12961 1.68808 D19 -2.72510 0.00001 0.00000 0.12711 0.12759 -2.59751 D20 3.00295 0.00002 0.00000 0.09244 0.09200 3.09496 D21 -1.17184 0.00003 0.00000 0.10042 0.10007 -1.07177 D22 0.82777 0.00003 0.00000 0.09789 0.09805 0.92583 D23 1.21292 -0.00002 0.00000 0.08748 0.08673 1.29965 D24 -2.96187 -0.00001 0.00000 0.09546 0.09480 -2.86708 D25 -0.96226 -0.00002 0.00000 0.09292 0.09278 -0.86948 D26 0.99483 0.00001 0.00000 0.06159 0.06152 1.05634 D27 -3.04121 -0.00002 0.00000 0.05605 0.05596 -2.98525 D28 -1.00319 0.00002 0.00000 0.06007 0.06024 -0.94296 D29 -1.12875 0.00002 0.00000 0.05075 0.05132 -1.07742 D30 1.11840 -0.00001 0.00000 0.04521 0.04577 1.16417 D31 -3.12677 0.00003 0.00000 0.04923 0.05004 -3.07673 D32 3.10901 0.00001 0.00000 0.05724 0.05731 -3.11686 D33 -0.92703 -0.00002 0.00000 0.05170 0.05176 -0.87527 D34 1.11099 0.00002 0.00000 0.05571 0.05603 1.16702 D35 -0.00027 0.00001 0.00000 -0.15716 -0.15699 -0.15726 D36 2.09692 0.00000 0.00000 -0.17051 -0.17059 1.92633 D37 -2.16751 0.00000 0.00000 -0.16667 -0.16614 -2.33365 D38 -2.09756 0.00001 0.00000 -0.17107 -0.17085 -2.26842 D39 -0.00038 0.00000 0.00000 -0.18442 -0.18445 -0.18483 D40 2.01838 0.00000 0.00000 -0.18057 -0.18001 1.83837 D41 2.16733 0.00000 0.00000 -0.16749 -0.16785 1.99947 D42 -2.01867 0.00000 0.00000 -0.18084 -0.18145 -2.20012 D43 0.00008 -0.00001 0.00000 -0.17699 -0.17701 -0.17693 D44 0.55151 -0.00002 0.00000 0.11787 0.11785 0.66936 D45 -3.00730 0.00002 0.00000 0.09125 0.09151 -2.91579 D46 -1.21417 -0.00001 0.00000 0.08873 0.08931 -1.12485 D47 -1.55702 -0.00001 0.00000 0.12498 0.12503 -1.43199 D48 1.16736 0.00002 0.00000 0.09836 0.09869 1.26605 D49 2.96049 -0.00001 0.00000 0.09584 0.09649 3.05698 D50 2.72641 -0.00001 0.00000 0.12257 0.12210 2.84851 D51 -0.83239 0.00002 0.00000 0.09595 0.09575 -0.73664 D52 0.96074 0.00000 0.00000 0.09344 0.09355 1.05429 D53 -0.99787 0.00001 0.00000 0.05975 0.05982 -0.93805 D54 3.03943 -0.00002 0.00000 0.04934 0.04937 3.08880 D55 1.00132 -0.00004 0.00000 0.04840 0.04830 1.04963 D56 1.12553 0.00003 0.00000 0.05000 0.04938 1.17491 D57 -1.12035 -0.00001 0.00000 0.03959 0.03894 -1.08142 D58 3.12473 -0.00003 0.00000 0.03865 0.03787 -3.12059 D59 -3.11226 0.00003 0.00000 0.05743 0.05733 -3.05493 D60 0.92504 0.00000 0.00000 0.04702 0.04689 0.97192 D61 -1.11306 -0.00003 0.00000 0.04608 0.04581 -1.06725 D62 2.37301 0.00002 0.00000 0.01199 0.01200 2.38501 D63 -1.78671 0.00004 0.00000 0.02056 0.02062 -1.76609 D64 0.29853 -0.00001 0.00000 0.01540 0.01557 0.31410 D65 -2.37365 0.00000 0.00000 -0.04567 -0.04570 -2.41936 D66 1.78596 -0.00005 0.00000 -0.04472 -0.04476 1.74120 D67 -0.29937 0.00004 0.00000 -0.03908 -0.03924 -0.33861 D68 0.00175 -0.00003 0.00000 -0.07172 -0.07171 -0.06997 D69 1.77683 -0.00002 0.00000 -0.03936 -0.03976 1.73707 D70 -1.91902 0.00004 0.00000 -0.04764 -0.04792 -1.96694 D71 -1.76679 -0.00007 0.00000 -0.04895 -0.04855 -1.81534 D72 0.00828 -0.00006 0.00000 -0.01658 -0.01660 -0.00831 D73 2.59562 -0.00001 0.00000 -0.02486 -0.02476 2.57087 D74 1.91943 -0.00004 0.00000 -0.06474 -0.06450 1.85492 D75 -2.58868 -0.00004 0.00000 -0.03238 -0.03255 -2.62123 D76 -0.00134 0.00002 0.00000 -0.04066 -0.04071 -0.04205 D77 2.15892 -0.00005 0.00000 0.04264 0.04166 2.20058 D78 0.18675 -0.00004 0.00000 0.04787 0.04799 0.23474 D79 -2.47665 0.00000 0.00000 0.03562 0.03567 -2.44098 D80 -2.16035 -0.00001 0.00000 0.01591 0.01667 -2.14368 D81 -0.18451 -0.00003 0.00000 0.01405 0.01389 -0.17062 D82 2.46962 0.00003 0.00000 0.00792 0.00774 2.47736 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.300243 0.001800 NO RMS Displacement 0.061612 0.001200 NO Predicted change in Energy=-1.335264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757959 0.700202 1.522576 2 6 0 0.816575 -0.710337 1.533244 3 6 0 1.150322 -1.371537 0.365485 4 6 0 2.094445 -0.764081 -0.649609 5 6 0 2.134615 0.790978 -0.568662 6 6 0 1.069796 1.358884 0.347749 7 1 0 1.045317 -2.454884 0.326956 8 1 0 0.374752 -1.261394 2.359398 9 1 0 0.261279 1.227091 2.333452 10 1 0 3.103395 -1.163305 -0.477941 11 1 0 1.822688 -1.100987 -1.659879 12 1 0 3.110650 1.107366 -0.175154 13 1 0 2.061688 1.237071 -1.568653 14 1 0 0.901448 2.432452 0.281170 15 6 0 -2.578691 0.042930 0.173319 16 6 0 -0.729585 -0.724668 -0.839204 17 6 0 -0.700845 0.657122 -0.895369 18 1 0 -2.896408 0.096450 1.218442 19 1 0 -0.423213 -1.419195 -1.609232 20 1 0 -0.359949 1.271756 -1.717562 21 1 0 -3.453501 0.009152 -0.500199 22 8 0 -1.771089 1.158862 -0.146779 23 8 0 -1.777680 -1.123238 -0.015211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411796 0.000000 3 C 2.405183 1.382835 0.000000 4 C 2.940868 2.529958 1.513535 0.000000 5 C 2.505333 2.899859 2.553025 1.557682 0.000000 6 C 1.382505 2.398165 2.731665 2.559611 1.515311 7 H 3.386244 2.133283 1.089106 2.216566 3.538972 8 H 2.166789 1.086922 2.142271 3.501255 3.985333 9 H 1.087117 2.168482 3.378780 4.027892 3.481644 10 H 3.602193 3.078894 2.137574 1.098558 2.183114 11 H 3.808667 3.370595 2.151134 1.099091 2.206260 12 H 2.929714 3.389019 3.206265 2.181764 1.098906 13 H 3.397592 3.868394 3.372880 2.202345 1.097406 14 H 2.135970 3.384083 3.813054 3.536582 2.222015 15 C 3.658652 3.734252 3.992891 4.813177 4.829634 16 C 3.133854 2.831841 2.324599 2.830661 3.251771 17 C 2.824256 3.173432 3.021925 3.145451 2.857357 18 H 3.716371 3.812643 4.388455 5.398031 5.383985 19 H 3.961720 3.451769 2.525428 2.772841 3.536966 20 H 3.474893 3.985053 3.688767 3.362916 2.788183 21 H 4.722877 4.783943 4.883738 5.603563 5.642958 22 O 3.064832 3.607269 3.898714 4.346596 3.945611 23 O 3.481262 3.049321 2.963068 3.940153 4.390510 6 7 8 9 10 6 C 0.000000 7 H 3.813903 0.000000 8 H 3.375747 2.450489 0.000000 9 H 2.148042 4.265874 2.491206 0.000000 10 H 3.343460 2.559633 3.937715 4.657848 0.000000 11 H 3.263186 2.526828 4.275142 4.879000 1.743867 12 H 2.121739 4.148173 4.418157 3.798204 2.290781 13 H 2.161316 4.272807 4.951531 4.297441 2.834892 14 H 1.088725 4.889667 4.270941 2.464665 4.284190 15 C 3.882476 4.404102 3.899106 3.759500 5.845104 16 C 2.997968 2.739316 3.426177 3.854467 3.874873 17 C 2.274418 3.771968 3.928246 3.416991 4.237976 18 H 4.252366 4.779252 3.721023 3.534485 6.361001 19 H 3.711680 2.641600 4.051132 4.797511 3.712446 20 H 2.513418 4.476904 4.855742 4.098613 4.411455 21 H 4.795936 5.195674 4.944401 4.828306 6.660934 22 O 2.890535 4.606053 4.091845 3.207291 5.409503 23 O 3.794836 3.140011 3.207930 3.898411 4.903123 11 12 13 14 15 11 H 0.000000 12 H 2.956362 0.000000 13 H 2.352011 1.748995 0.000000 14 H 4.135401 2.616230 2.489365 0.000000 15 C 4.903193 5.798540 5.098388 4.222892 0.000000 16 C 2.707253 4.306357 3.488799 3.725978 2.243569 17 C 3.169171 3.904987 2.901938 2.665217 2.246248 18 H 5.655834 6.248904 5.801003 4.556215 1.093659 19 H 2.268897 4.574743 3.637599 4.490382 3.156166 20 H 3.224460 3.801461 2.426459 2.633109 3.163584 21 H 5.515020 6.663318 5.750365 5.044651 1.104563 22 O 4.506842 4.882093 4.088768 2.991258 1.414210 23 O 3.958293 5.375588 4.767073 4.461894 1.427273 16 17 18 19 20 16 C 0.000000 17 C 1.383230 0.000000 18 H 3.098913 3.098878 0.000000 19 H 1.081284 2.213092 4.050878 0.000000 20 H 2.212206 1.081659 4.054021 2.693874 0.000000 21 H 2.841327 2.855371 1.808784 3.528850 3.556151 22 O 2.260944 1.399125 2.063708 3.256059 2.114574 23 O 1.391519 2.259189 2.064240 2.112599 3.262508 21 22 23 21 H 0.000000 22 O 2.068152 0.000000 23 O 2.079879 2.285899 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 -0.773235 -0.643443 1.489779 2 6 0 -0.848216 0.765405 1.437877 3 6 0 -1.158816 1.371574 0.234416 4 6 0 -2.069051 0.709267 -0.777320 5 6 0 -2.093564 -0.841258 -0.630196 6 6 0 -1.046676 -1.355861 0.336952 7 1 0 -1.065218 2.453496 0.151737 8 1 0 -0.434487 1.356952 2.250466 9 1 0 -0.291961 -1.128730 2.335176 10 1 0 -3.086642 1.102817 -0.649033 11 1 0 -1.774814 1.005828 -1.793922 12 1 0 -3.075886 -1.152657 -0.248531 13 1 0 -1.989402 -1.328963 -1.607742 14 1 0 -0.864394 -2.429104 0.321244 15 6 0 2.589859 -0.002975 0.199379 16 6 0 0.759239 0.697156 -0.892522 17 6 0 0.747761 -0.686023 -0.889543 18 1 0 2.880706 -0.007545 1.253646 19 1 0 0.465212 1.354054 -1.699496 20 1 0 0.435541 -1.339648 -1.692837 21 1 0 3.481553 0.012794 -0.452305 22 8 0 1.803708 -1.141671 -0.092728 23 8 0 1.780790 1.143878 -0.059937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9570844 1.0006900 0.9290282 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 649.4691693835 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.017624 -0.000719 -0.005344 Ang= 2.11 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=164757868. 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) = -500.490322902 A.U. after 12 cycles NFock= 12 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 -0.000395300 -0.000577606 0.000625926 2 6 -0.000010801 0.000131373 -0.000616891 3 6 -0.000250582 -0.000385295 0.000619072 4 6 0.000134731 0.000965537 -0.000116991 5 6 0.000179453 -0.000517043 -0.000144317 6 6 0.000454418 0.000454790 -0.000622845 7 1 -0.000225964 0.000028173 -0.000154148 8 1 0.000222245 -0.000095734 0.000191351 9 1 0.000022274 -0.000122972 -0.000038140 10 1 0.000114115 0.000287827 0.000483116 11 1 0.000301106 0.000118941 -0.000085207 12 1 0.000157505 -0.000224816 -0.000271640 13 1 -0.000268510 -0.000103751 -0.000175794 14 1 0.000125769 0.000054174 0.000165824 15 6 0.000959304 -0.003882513 -0.000784040 16 6 -0.000261994 -0.000563077 0.000385578 17 6 -0.002064867 0.000218610 0.001713393 18 1 0.000264075 0.000321616 -0.000209875 19 1 0.000353502 -0.000297124 0.000398886 20 1 -0.000604102 -0.000159785 -0.000139509 21 1 -0.000263180 -0.000513096 0.000296694 22 8 0.002754544 0.002429071 -0.000636262 23 8 -0.001697740 0.002432700 -0.000884181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003882513 RMS 0.000886154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002727785 RMS 0.000396060 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 --- -0.03893 0.00066 0.00249 0.00379 0.00485 Eigenvalues --- 0.01344 0.01443 0.01500 0.01600 0.02300 Eigenvalues --- 0.02393 0.02536 0.02838 0.03213 0.03517 Eigenvalues --- 0.03608 0.04078 0.04362 0.04661 0.05184 Eigenvalues --- 0.05192 0.05470 0.07200 0.07203 0.07504 Eigenvalues --- 0.07545 0.07942 0.08524 0.09178 0.09470 Eigenvalues --- 0.09601 0.10099 0.10658 0.10984 0.11799 Eigenvalues --- 0.11862 0.12631 0.14548 0.18532 0.18969 Eigenvalues --- 0.23147 0.25498 0.25706 0.25829 0.28628 Eigenvalues --- 0.29107 0.29883 0.30408 0.31503 0.31905 Eigenvalues --- 0.31947 0.32741 0.33961 0.35259 0.35278 Eigenvalues --- 0.35972 0.36064 0.37275 0.38790 0.39089 Eigenvalues --- 0.41506 0.41575 0.43833 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56586 -0.55767 -0.17617 0.17309 0.15755 D82 R21 D11 D71 D5 1 -0.15485 0.12368 0.12039 -0.11652 -0.11472 RFO step: Lambda0=1.160530392D-07 Lambda=-4.13419663D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03760404 RMS(Int)= 0.00088579 Iteration 2 RMS(Cart)= 0.00110405 RMS(Int)= 0.00024294 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00024294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66791 -0.00020 0.00000 -0.00084 -0.00074 2.66717 R2 2.61256 0.00073 0.00000 0.00093 0.00098 2.61353 R3 2.05435 -0.00010 0.00000 -0.00011 -0.00011 2.05424 R4 2.61318 -0.00041 0.00000 -0.00016 -0.00011 2.61307 R5 2.05399 0.00010 0.00000 0.00033 0.00033 2.05431 R6 2.86017 0.00053 0.00000 0.00227 0.00224 2.86240 R7 2.05811 0.00000 0.00000 -0.00021 -0.00021 2.05790 R8 4.39286 0.00012 0.00000 -0.02940 -0.02945 4.36341 R9 2.94359 -0.00091 0.00000 -0.00104 -0.00111 2.94248 R10 2.07597 0.00008 0.00000 0.00022 0.00022 2.07619 R11 2.07698 -0.00003 0.00000 -0.00090 -0.00090 2.07608 R12 2.86352 0.00024 0.00000 -0.00085 -0.00087 2.86266 R13 2.07663 -0.00002 0.00000 -0.00020 -0.00020 2.07643 R14 2.07380 0.00013 0.00000 0.00118 0.00118 2.07498 R15 2.05739 0.00002 0.00000 0.00021 0.00021 2.05760 R16 4.29803 0.00028 0.00000 0.03479 0.03481 4.33284 R17 2.06672 -0.00026 0.00000 -0.00018 -0.00018 2.06654 R18 2.08732 0.00004 0.00000 -0.00015 -0.00015 2.08717 R19 2.67247 0.00204 0.00000 0.01284 0.01302 2.68549 R20 2.69716 -0.00273 0.00000 -0.01403 -0.01392 2.68324 R21 2.61393 0.00047 0.00000 0.00095 0.00073 2.61465 R22 2.04333 0.00001 0.00000 0.00002 0.00002 2.04335 R23 2.62959 -0.00096 0.00000 0.00134 0.00124 2.63083 R24 2.04404 -0.00017 0.00000 -0.00031 -0.00031 2.04372 R25 2.64396 -0.00182 0.00000 -0.01067 -0.01068 2.63328 A1 2.06357 -0.00010 0.00000 0.00419 0.00391 2.06748 A2 2.09159 -0.00002 0.00000 -0.00144 -0.00129 2.09030 A3 2.10132 0.00014 0.00000 -0.00304 -0.00290 2.09842 A4 2.07300 0.00014 0.00000 -0.00220 -0.00247 2.07053 A5 2.08910 -0.00003 0.00000 0.00085 0.00098 2.09008 A6 2.09158 -0.00007 0.00000 0.00328 0.00339 2.09497 A7 2.12353 -0.00018 0.00000 -0.01089 -0.01140 2.11212 A8 2.07399 0.00002 0.00000 0.00255 0.00257 2.07656 A9 1.68041 0.00000 0.00000 0.01174 0.01193 1.69234 A10 2.02155 0.00015 0.00000 0.00065 0.00093 2.02248 A11 1.61602 0.00009 0.00000 0.01780 0.01757 1.63359 A12 1.75229 -0.00007 0.00000 -0.01027 -0.01013 1.74215 A13 1.96265 0.00029 0.00000 0.00721 0.00584 1.96849 A14 1.89890 -0.00007 0.00000 -0.00937 -0.00894 1.88996 A15 1.91688 0.00005 0.00000 0.00316 0.00358 1.92046 A16 1.90815 -0.00020 0.00000 -0.00302 -0.00252 1.90563 A17 1.93923 -0.00023 0.00000 -0.00251 -0.00220 1.93703 A18 1.83312 0.00014 0.00000 0.00401 0.00381 1.83693 A19 1.96866 -0.00004 0.00000 0.00216 0.00078 1.96945 A20 1.90598 -0.00022 0.00000 -0.00204 -0.00158 1.90440 A21 1.93558 -0.00002 0.00000 0.00024 0.00058 1.93616 A22 1.87514 0.00018 0.00000 0.00655 0.00693 1.88207 A23 1.93055 0.00007 0.00000 -0.00504 -0.00456 1.92598 A24 1.84241 0.00004 0.00000 -0.00191 -0.00211 1.84030 A25 2.08732 -0.00010 0.00000 0.01204 0.01153 2.09885 A26 2.07933 0.00009 0.00000 -0.00185 -0.00180 2.07753 A27 1.71314 -0.00017 0.00000 -0.01015 -0.00998 1.70316 A28 2.02777 -0.00001 0.00000 -0.00222 -0.00195 2.02582 A29 1.67185 0.00023 0.00000 -0.01657 -0.01671 1.65514 A30 1.72182 0.00000 0.00000 0.00900 0.00908 1.73090 A31 1.93276 -0.00008 0.00000 -0.00254 -0.00255 1.93021 A32 1.92152 -0.00060 0.00000 -0.00967 -0.00967 1.91186 A33 1.90631 -0.00007 0.00000 0.00628 0.00628 1.91259 A34 1.91601 0.00050 0.00000 0.00217 0.00219 1.91820 A35 1.91660 -0.00037 0.00000 0.00080 0.00084 1.91744 A36 1.86956 0.00064 0.00000 0.00317 0.00308 1.87265 A37 1.85691 0.00004 0.00000 0.00832 0.00784 1.86475 A38 1.53197 -0.00016 0.00000 0.00638 0.00656 1.53852 A39 1.79521 0.00027 0.00000 -0.00263 -0.00235 1.79286 A40 2.22288 0.00018 0.00000 0.00048 0.00041 2.22329 A41 1.90268 -0.00018 0.00000 -0.00196 -0.00203 1.90065 A42 2.03883 -0.00005 0.00000 -0.00531 -0.00524 2.03359 A43 1.87780 -0.00016 0.00000 -0.00549 -0.00600 1.87180 A44 1.56557 0.00011 0.00000 -0.01122 -0.01107 1.55450 A45 1.76443 -0.00006 0.00000 0.01141 0.01176 1.77619 A46 2.22063 -0.00020 0.00000 -0.00199 -0.00206 2.21857 A47 1.89718 0.00055 0.00000 0.00516 0.00511 1.90229 A48 2.03086 -0.00032 0.00000 0.00073 0.00080 2.03166 A49 1.84934 -0.00119 0.00000 -0.00251 -0.00278 1.84656 A50 1.84097 0.00015 0.00000 0.00747 0.00703 1.84800 D1 -0.02675 -0.00001 0.00000 0.01567 0.01564 -0.01111 D2 -2.90944 -0.00015 0.00000 0.00689 0.00683 -2.90261 D3 2.86969 0.00008 0.00000 0.01393 0.01397 2.88366 D4 -0.01300 -0.00006 0.00000 0.00516 0.00515 -0.00785 D5 -0.59906 0.00003 0.00000 0.01072 0.01098 -0.58809 D6 2.99915 0.00009 0.00000 -0.00800 -0.00788 2.99126 D7 1.17165 0.00017 0.00000 -0.01186 -0.01197 1.15968 D8 2.78910 -0.00004 0.00000 0.01222 0.01242 2.80152 D9 0.10413 0.00001 0.00000 -0.00649 -0.00644 0.09769 D10 -1.72337 0.00009 0.00000 -0.01035 -0.01053 -1.73390 D11 0.55791 -0.00002 0.00000 0.01528 0.01497 0.57288 D12 -2.97648 -0.00001 0.00000 -0.00703 -0.00715 -2.98363 D13 -1.13451 -0.00009 0.00000 -0.01132 -0.01114 -1.14565 D14 -2.84296 0.00013 0.00000 0.02369 0.02344 -2.81952 D15 -0.09417 0.00013 0.00000 0.00139 0.00132 -0.09285 D16 1.74780 0.00006 0.00000 -0.00290 -0.00267 1.74513 D17 -0.42838 -0.00011 0.00000 -0.07540 -0.07542 -0.50379 D18 1.68808 -0.00021 0.00000 -0.08099 -0.08099 1.60709 D19 -2.59751 -0.00005 0.00000 -0.07968 -0.07947 -2.67698 D20 3.09496 -0.00009 0.00000 -0.05422 -0.05440 3.04056 D21 -1.07177 -0.00019 0.00000 -0.05982 -0.05997 -1.13174 D22 0.92583 -0.00003 0.00000 -0.05850 -0.05846 0.86737 D23 1.29965 -0.00007 0.00000 -0.05182 -0.05211 1.24754 D24 -2.86708 -0.00018 0.00000 -0.05742 -0.05769 -2.92476 D25 -0.86948 -0.00002 0.00000 -0.05610 -0.05617 -0.92565 D26 1.05634 -0.00003 0.00000 -0.03734 -0.03737 1.01897 D27 -2.98525 0.00011 0.00000 -0.03310 -0.03311 -3.01836 D28 -0.94296 0.00004 0.00000 -0.03724 -0.03713 -0.98008 D29 -1.07742 0.00013 0.00000 -0.03057 -0.03042 -1.10784 D30 1.16417 0.00027 0.00000 -0.02633 -0.02616 1.13801 D31 -3.07673 0.00020 0.00000 -0.03047 -0.03017 -3.10690 D32 -3.11686 -0.00003 0.00000 -0.03383 -0.03384 3.13249 D33 -0.87527 0.00011 0.00000 -0.02959 -0.02958 -0.90485 D34 1.16702 0.00004 0.00000 -0.03373 -0.03359 1.13343 D35 -0.15726 0.00010 0.00000 0.09644 0.09650 -0.06076 D36 1.92633 0.00015 0.00000 0.10467 0.10465 2.03098 D37 -2.33365 0.00005 0.00000 0.10128 0.10149 -2.23217 D38 -2.26842 0.00012 0.00000 0.10566 0.10573 -2.16268 D39 -0.18483 0.00017 0.00000 0.11389 0.11388 -0.07095 D40 1.83837 0.00008 0.00000 0.11050 0.11072 1.94909 D41 1.99947 0.00020 0.00000 0.10401 0.10386 2.10333 D42 -2.20012 0.00026 0.00000 0.11224 0.11201 -2.08812 D43 -0.17693 0.00016 0.00000 0.10885 0.10885 -0.06808 D44 0.66936 -0.00013 0.00000 -0.07292 -0.07287 0.59650 D45 -2.91579 -0.00016 0.00000 -0.05478 -0.05464 -2.97043 D46 -1.12485 -0.00005 0.00000 -0.05377 -0.05351 -1.17836 D47 -1.43199 0.00004 0.00000 -0.07610 -0.07606 -1.50805 D48 1.26605 0.00002 0.00000 -0.05796 -0.05784 1.20821 D49 3.05698 0.00013 0.00000 -0.05695 -0.05670 3.00028 D50 2.84851 -0.00014 0.00000 -0.07487 -0.07504 2.77347 D51 -0.73664 -0.00016 0.00000 -0.05674 -0.05681 -0.79345 D52 1.05429 -0.00005 0.00000 -0.05573 -0.05568 0.99862 D53 -0.93805 -0.00013 0.00000 -0.03633 -0.03626 -0.97431 D54 3.08880 0.00008 0.00000 -0.02825 -0.02822 3.06058 D55 1.04963 0.00039 0.00000 -0.02762 -0.02765 1.02197 D56 1.17491 -0.00022 0.00000 -0.02978 -0.02997 1.14494 D57 -1.08142 0.00000 0.00000 -0.02170 -0.02194 -1.10335 D58 -3.12059 0.00030 0.00000 -0.02107 -0.02137 3.14123 D59 -3.05493 -0.00018 0.00000 -0.03405 -0.03405 -3.08898 D60 0.97192 0.00003 0.00000 -0.02597 -0.02601 0.94591 D61 -1.06725 0.00034 0.00000 -0.02534 -0.02544 -1.09269 D62 2.38501 0.00014 0.00000 -0.01232 -0.01233 2.37268 D63 -1.76609 -0.00002 0.00000 -0.02040 -0.02036 -1.78646 D64 0.31410 0.00019 0.00000 -0.01638 -0.01631 0.29779 D65 -2.41936 0.00029 0.00000 0.04019 0.04020 -2.37916 D66 1.74120 0.00067 0.00000 0.03881 0.03879 1.78000 D67 -0.33861 -0.00010 0.00000 0.03391 0.03388 -0.30474 D68 -0.06997 0.00022 0.00000 0.04378 0.04378 -0.02619 D69 1.73707 0.00013 0.00000 0.02285 0.02271 1.75978 D70 -1.96694 0.00012 0.00000 0.03092 0.03079 -1.93614 D71 -1.81534 0.00032 0.00000 0.02819 0.02833 -1.78702 D72 -0.00831 0.00023 0.00000 0.00727 0.00726 -0.00106 D73 2.57087 0.00022 0.00000 0.01533 0.01534 2.58621 D74 1.85492 0.00047 0.00000 0.04386 0.04392 1.89884 D75 -2.62123 0.00037 0.00000 0.02293 0.02285 -2.59838 D76 -0.04205 0.00037 0.00000 0.03099 0.03093 -0.01112 D77 2.20058 0.00002 0.00000 -0.03145 -0.03184 2.16874 D78 0.23474 -0.00008 0.00000 -0.03883 -0.03879 0.19595 D79 -2.44098 -0.00004 0.00000 -0.02688 -0.02691 -2.46789 D80 -2.14368 -0.00009 0.00000 -0.00832 -0.00806 -2.15174 D81 -0.17062 -0.00010 0.00000 -0.00744 -0.00753 -0.17815 D82 2.47736 -0.00010 0.00000 -0.00156 -0.00167 2.47569 Item Value Threshold Converged? Maximum Force 0.002728 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.189375 0.001800 NO RMS Displacement 0.037585 0.001200 NO Predicted change in Energy=-2.511354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773511 0.704706 1.525634 2 6 0 0.795128 -0.706525 1.530946 3 6 0 1.121868 -1.368619 0.361780 4 6 0 2.107211 -0.773679 -0.622859 5 6 0 2.124355 0.783032 -0.592819 6 6 0 1.093607 1.364307 0.352938 7 1 0 0.996931 -2.449406 0.314929 8 1 0 0.339393 -1.249953 2.354821 9 1 0 0.294890 1.240183 2.341652 10 1 0 3.109680 -1.150579 -0.377728 11 1 0 1.898391 -1.145354 -1.635383 12 1 0 3.114874 1.125648 -0.262902 13 1 0 1.993061 1.196358 -1.601577 14 1 0 0.944238 2.441275 0.294705 15 6 0 -2.578088 0.016092 0.174355 16 6 0 -0.721932 -0.705798 -0.859953 17 6 0 -0.711456 0.677587 -0.882896 18 1 0 -2.875602 0.040204 1.226394 19 1 0 -0.400533 -1.377870 -1.643673 20 1 0 -0.378066 1.314356 -1.690982 21 1 0 -3.467307 0.004461 -0.480658 22 8 0 -1.775949 1.151908 -0.118934 23 8 0 -1.784239 -1.135645 -0.069454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411407 0.000000 3 C 2.403037 1.382779 0.000000 4 C 2.929233 2.522885 1.514718 0.000000 5 C 2.513714 2.914790 2.558485 1.557096 0.000000 6 C 1.383023 2.401070 2.733086 2.559406 1.514852 7 H 3.385875 2.134726 1.088993 2.218159 3.541716 8 H 2.167187 1.087096 2.144425 3.495511 4.000962 9 H 1.087059 2.167292 3.377815 4.016027 3.488129 10 H 3.538723 3.032717 2.132091 1.098675 2.180822 11 H 3.831462 3.381626 2.154412 1.098613 2.203786 12 H 2.976245 3.457741 3.253255 2.179999 1.098798 13 H 3.392414 3.855996 3.345572 2.202717 1.098030 14 H 2.135418 3.385140 3.814623 3.539826 2.220393 15 C 3.678771 3.706899 3.955025 4.817813 4.825943 16 C 3.149110 2.831584 2.309018 2.839873 3.223248 17 C 2.829643 3.164205 3.016166 3.180987 2.852558 18 H 3.721173 3.758272 4.325749 5.376855 5.372234 19 H 3.969887 3.458108 2.517862 2.774146 3.485520 20 H 3.470508 3.980096 3.696213 3.417219 2.783950 21 H 4.743425 4.766592 4.863700 5.630362 5.646719 22 O 3.066649 3.575795 3.870593 4.363572 3.946265 23 O 3.531753 3.065706 2.947150 3.947235 4.385469 6 7 8 9 10 6 C 0.000000 7 H 3.815128 0.000000 8 H 3.377977 2.456054 0.000000 9 H 2.146704 4.267732 2.490568 0.000000 10 H 3.305008 2.574963 3.892453 4.586264 0.000000 11 H 3.301438 2.513344 4.285223 4.907016 1.746123 12 H 2.126437 4.195305 4.494357 3.840459 2.279128 13 H 2.158090 4.237554 4.936814 4.293572 2.872761 14 H 1.088836 4.891007 4.270255 2.460542 4.247673 15 C 3.915472 4.345021 3.856034 3.801260 5.832377 16 C 3.008757 2.715697 3.428890 3.882144 3.887367 17 C 2.292841 3.759184 3.911842 3.424464 4.265966 18 H 4.274435 4.693127 3.643356 3.568722 6.309895 19 H 3.706540 2.633860 4.068391 4.818779 3.738432 20 H 2.519112 4.481094 4.843444 4.089072 4.468212 21 H 4.831770 5.155953 4.909629 4.862774 6.678433 22 O 2.915841 4.565804 4.045129 3.217243 5.407198 23 O 3.835384 3.099779 3.224901 3.972502 4.903641 11 12 13 14 15 11 H 0.000000 12 H 2.919073 0.000000 13 H 2.343868 1.748003 0.000000 14 H 4.183247 2.598742 2.499147 0.000000 15 C 4.966182 5.816539 5.044043 4.278175 0.000000 16 C 2.767778 4.293221 3.396968 3.743451 2.244155 17 C 3.271184 3.902044 2.846056 2.690476 2.244922 18 H 5.690897 6.267534 5.747868 4.606991 1.093563 19 H 2.310667 4.531249 3.515354 4.489052 3.160712 20 H 3.351943 3.778314 2.375744 2.638444 3.163079 21 H 5.607689 6.680537 5.700237 5.099115 1.104485 22 O 4.591057 4.893011 4.050388 3.038582 1.421100 23 O 4.001748 5.399275 4.696130 4.513486 1.419907 16 17 18 19 20 16 C 0.000000 17 C 1.383615 0.000000 18 H 3.089927 3.088509 0.000000 19 H 1.081293 2.213675 4.046502 0.000000 20 H 2.211306 1.081493 4.046261 2.692735 0.000000 21 H 2.861016 2.865242 1.807046 3.559290 3.567088 22 O 2.260781 1.393472 2.062772 3.258278 2.109929 23 O 1.392176 2.258399 2.062259 2.109853 3.257174 21 22 23 21 H 0.000000 22 O 2.075613 0.000000 23 O 2.074042 2.288104 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 -0.798659 -0.683818 1.474961 2 6 0 -0.826065 0.727212 1.457302 3 6 0 -1.122391 1.369379 0.269073 4 6 0 -2.077220 0.754653 -0.733317 5 6 0 -2.088972 -0.801455 -0.679108 6 6 0 -1.082955 -1.363196 0.304331 7 1 0 -1.000511 2.449840 0.208633 8 1 0 -0.395897 1.285549 2.284944 9 1 0 -0.341075 -1.204264 2.312488 10 1 0 -3.087696 1.130900 -0.522455 11 1 0 -1.841451 1.111284 -1.745334 12 1 0 -3.087012 -1.143241 -0.371768 13 1 0 -1.927663 -1.230004 -1.677103 14 1 0 -0.927695 -2.440272 0.267390 15 6 0 2.586889 -0.001643 0.207657 16 6 0 0.757729 0.695632 -0.889710 17 6 0 0.753439 -0.687976 -0.891017 18 1 0 2.854745 -0.007885 1.267890 19 1 0 0.455845 1.353861 -1.692702 20 1 0 0.445495 -1.338850 -1.697962 21 1 0 3.494151 0.003639 -0.422212 22 8 0 1.797881 -1.145487 -0.090024 23 8 0 1.795619 1.142576 -0.076581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539771 0.9993468 0.9276500 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 649.1980816731 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.011439 0.000385 0.003742 Ang= -1.38 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=164757868. 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) = -500.490558714 A.U. after 12 cycles NFock= 12 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 -0.000032661 0.000006409 0.000009411 2 6 0.000084550 -0.000063060 -0.000058180 3 6 -0.000028262 0.000141541 0.000022517 4 6 -0.000066619 -0.000164652 -0.000009528 5 6 0.000042121 0.000125488 0.000090067 6 6 0.000020011 -0.000094213 0.000003112 7 1 -0.000062753 0.000015870 -0.000028958 8 1 0.000002031 -0.000002281 0.000001383 9 1 0.000009303 0.000003421 -0.000000280 10 1 -0.000024742 -0.000010033 0.000077887 11 1 0.000108759 -0.000070488 -0.000000147 12 1 0.000001525 0.000099035 -0.000130582 13 1 -0.000116305 -0.000009988 0.000018366 14 1 0.000067352 0.000012400 0.000019035 15 6 0.000003416 0.000577694 -0.000034284 16 6 -0.000220362 0.000199465 0.000003991 17 6 0.000260183 -0.000075960 -0.000012376 18 1 -0.000007250 -0.000081065 0.000003327 19 1 0.000045420 0.000021178 0.000006611 20 1 -0.000034183 0.000018671 -0.000015850 21 1 -0.000033302 0.000105235 0.000005356 22 8 -0.000321214 -0.000364315 -0.000000863 23 8 0.000302981 -0.000390355 0.000029984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577694 RMS 0.000130731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360892 RMS 0.000054391 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 --- -0.03896 0.00030 0.00116 0.00339 0.00434 Eigenvalues --- 0.01344 0.01444 0.01500 0.01600 0.02301 Eigenvalues --- 0.02395 0.02536 0.02838 0.03213 0.03514 Eigenvalues --- 0.03611 0.04079 0.04362 0.04664 0.05186 Eigenvalues --- 0.05193 0.05472 0.07198 0.07208 0.07505 Eigenvalues --- 0.07545 0.07940 0.08525 0.09188 0.09486 Eigenvalues --- 0.09624 0.10082 0.10657 0.10987 0.11803 Eigenvalues --- 0.11868 0.12644 0.14563 0.18595 0.18976 Eigenvalues --- 0.23212 0.25513 0.25752 0.25882 0.28657 Eigenvalues --- 0.29189 0.29886 0.30412 0.31508 0.31908 Eigenvalues --- 0.31957 0.32735 0.33960 0.35260 0.35278 Eigenvalues --- 0.35973 0.36063 0.37285 0.38791 0.39089 Eigenvalues --- 0.41535 0.41586 0.43837 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56540 -0.55780 -0.17658 0.17366 0.15501 D82 R21 D11 D5 D71 1 -0.15262 0.12392 0.11939 -0.11589 -0.11471 RFO step: Lambda0=9.758986327D-09 Lambda=-9.54434183D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03971959 RMS(Int)= 0.00097200 Iteration 2 RMS(Cart)= 0.00126299 RMS(Int)= 0.00024647 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00024647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66717 0.00000 0.00000 -0.00009 -0.00007 2.66711 R2 2.61353 0.00000 0.00000 -0.00040 -0.00039 2.61314 R3 2.05424 0.00000 0.00000 -0.00013 -0.00013 2.05412 R4 2.61307 -0.00009 0.00000 -0.00137 -0.00135 2.61172 R5 2.05431 0.00000 0.00000 -0.00013 -0.00013 2.05418 R6 2.86240 -0.00007 0.00000 -0.00110 -0.00107 2.86134 R7 2.05790 -0.00001 0.00000 -0.00024 -0.00024 2.05765 R8 4.36341 0.00000 0.00000 -0.01292 -0.01294 4.35047 R9 2.94248 0.00014 0.00000 0.00277 0.00284 2.94533 R10 2.07619 0.00000 0.00000 0.00026 0.00026 2.07645 R11 2.07608 0.00000 0.00000 -0.00086 -0.00086 2.07522 R12 2.86266 -0.00007 0.00000 -0.00045 -0.00042 2.86223 R13 2.07643 -0.00001 0.00000 -0.00040 -0.00040 2.07603 R14 2.07498 -0.00001 0.00000 0.00086 0.00086 2.07584 R15 2.05760 0.00000 0.00000 0.00040 0.00040 2.05800 R16 4.33284 0.00002 0.00000 0.00780 0.00776 4.34060 R17 2.06654 0.00000 0.00000 -0.00101 -0.00101 2.06553 R18 2.08717 0.00002 0.00000 0.00141 0.00141 2.08858 R19 2.68549 -0.00036 0.00000 -0.00858 -0.00850 2.67699 R20 2.68324 0.00035 0.00000 0.00613 0.00623 2.68946 R21 2.61465 -0.00010 0.00000 -0.00076 -0.00097 2.61368 R22 2.04335 0.00000 0.00000 0.00028 0.00028 2.04363 R23 2.63083 -0.00002 0.00000 0.00110 0.00109 2.63192 R24 2.04372 0.00001 0.00000 0.00023 0.00023 2.04396 R25 2.63328 0.00008 0.00000 0.00206 0.00200 2.63528 A1 2.06748 -0.00002 0.00000 0.00156 0.00129 2.06878 A2 2.09030 0.00001 0.00000 0.00011 0.00024 2.09054 A3 2.09842 0.00001 0.00000 -0.00258 -0.00246 2.09595 A4 2.07053 0.00001 0.00000 -0.00169 -0.00194 2.06859 A5 2.09008 0.00000 0.00000 -0.00017 -0.00004 2.09004 A6 2.09497 0.00000 0.00000 0.00241 0.00253 2.09750 A7 2.11212 0.00003 0.00000 -0.00760 -0.00805 2.10408 A8 2.07656 -0.00001 0.00000 0.00079 0.00081 2.07737 A9 1.69234 0.00003 0.00000 0.00533 0.00553 1.69787 A10 2.02248 -0.00003 0.00000 0.00220 0.00256 2.02504 A11 1.63359 0.00000 0.00000 0.01554 0.01532 1.64891 A12 1.74215 -0.00002 0.00000 -0.00981 -0.00974 1.73241 A13 1.96849 -0.00002 0.00000 0.00159 0.00032 1.96881 A14 1.88996 -0.00001 0.00000 -0.00644 -0.00608 1.88388 A15 1.92046 -0.00001 0.00000 0.00325 0.00368 1.92414 A16 1.90563 0.00003 0.00000 0.00022 0.00062 1.90625 A17 1.93703 0.00003 0.00000 -0.00028 0.00008 1.93711 A18 1.83693 -0.00002 0.00000 0.00142 0.00123 1.83817 A19 1.96945 -0.00004 0.00000 -0.00010 -0.00139 1.96805 A20 1.90440 0.00005 0.00000 0.00330 0.00368 1.90808 A21 1.93616 0.00003 0.00000 0.00025 0.00060 1.93676 A22 1.88207 0.00000 0.00000 0.00633 0.00671 1.88879 A23 1.92598 -0.00002 0.00000 -0.00640 -0.00600 1.91998 A24 1.84030 -0.00002 0.00000 -0.00323 -0.00342 1.83689 A25 2.09885 0.00003 0.00000 0.01158 0.01117 2.11002 A26 2.07753 0.00000 0.00000 -0.00185 -0.00184 2.07569 A27 1.70316 0.00001 0.00000 -0.00516 -0.00494 1.69822 A28 2.02582 -0.00003 0.00000 -0.00464 -0.00430 2.02153 A29 1.65514 -0.00002 0.00000 -0.01572 -0.01596 1.63918 A30 1.73090 0.00001 0.00000 0.00918 0.00924 1.74013 A31 1.93021 -0.00002 0.00000 0.00097 0.00096 1.93117 A32 1.91186 0.00007 0.00000 0.00421 0.00433 1.91619 A33 1.91259 -0.00006 0.00000 -0.00445 -0.00437 1.90822 A34 1.91820 -0.00007 0.00000 0.00034 0.00046 1.91866 A35 1.91744 0.00011 0.00000 0.00264 0.00281 1.92025 A36 1.87265 -0.00004 0.00000 -0.00385 -0.00435 1.86830 A37 1.86475 0.00000 0.00000 0.00255 0.00220 1.86695 A38 1.53852 -0.00001 0.00000 0.00686 0.00702 1.54554 A39 1.79286 -0.00003 0.00000 -0.01863 -0.01837 1.77449 A40 2.22329 -0.00001 0.00000 -0.00184 -0.00194 2.22135 A41 1.90065 0.00006 0.00000 0.00193 0.00185 1.90250 A42 2.03359 -0.00002 0.00000 0.00367 0.00381 2.03741 A43 1.87180 0.00001 0.00000 -0.00156 -0.00194 1.86986 A44 1.55450 -0.00001 0.00000 -0.00881 -0.00866 1.54584 A45 1.77619 0.00004 0.00000 0.01145 0.01183 1.78801 A46 2.21857 0.00003 0.00000 0.00289 0.00282 2.22139 A47 1.90229 -0.00005 0.00000 -0.00525 -0.00534 1.89695 A48 2.03166 0.00000 0.00000 0.00299 0.00311 2.03477 A49 1.84656 0.00012 0.00000 -0.00341 -0.00427 1.84229 A50 1.84800 -0.00009 0.00000 -0.01052 -0.01118 1.83682 D1 -0.01111 0.00000 0.00000 0.02053 0.02055 0.00944 D2 -2.90261 0.00001 0.00000 0.01773 0.01772 -2.88488 D3 2.88366 -0.00001 0.00000 0.01603 0.01607 2.89972 D4 -0.00785 0.00000 0.00000 0.01323 0.01324 0.00539 D5 -0.58809 -0.00002 0.00000 0.00842 0.00866 -0.57942 D6 2.99126 0.00000 0.00000 -0.00342 -0.00337 2.98789 D7 1.15968 -0.00002 0.00000 -0.01057 -0.01072 1.14896 D8 2.80152 -0.00001 0.00000 0.01255 0.01277 2.81429 D9 0.09769 0.00001 0.00000 0.00070 0.00073 0.09842 D10 -1.73390 -0.00002 0.00000 -0.00644 -0.00661 -1.74051 D11 0.57288 0.00002 0.00000 0.00932 0.00912 0.58200 D12 -2.98363 0.00001 0.00000 -0.00276 -0.00282 -2.98645 D13 -1.14565 0.00001 0.00000 -0.01083 -0.01070 -1.15635 D14 -2.81952 0.00001 0.00000 0.01175 0.01157 -2.80795 D15 -0.09285 0.00001 0.00000 -0.00033 -0.00036 -0.09321 D16 1.74513 0.00000 0.00000 -0.00841 -0.00824 1.73689 D17 -0.50379 -0.00004 0.00000 -0.06969 -0.06969 -0.57348 D18 1.60709 -0.00002 0.00000 -0.07283 -0.07287 1.53422 D19 -2.67698 -0.00006 0.00000 -0.07296 -0.07283 -2.74981 D20 3.04056 -0.00003 0.00000 -0.05774 -0.05779 2.98277 D21 -1.13174 -0.00002 0.00000 -0.06087 -0.06098 -1.19272 D22 0.86737 -0.00005 0.00000 -0.06101 -0.06094 0.80643 D23 1.24754 0.00000 0.00000 -0.05504 -0.05516 1.19237 D24 -2.92476 0.00001 0.00000 -0.05818 -0.05835 -2.98312 D25 -0.92565 -0.00002 0.00000 -0.05832 -0.05830 -0.98396 D26 1.01897 0.00001 0.00000 -0.03139 -0.03135 0.98762 D27 -3.01836 -0.00001 0.00000 -0.03036 -0.03040 -3.04876 D28 -0.98008 -0.00004 0.00000 -0.02641 -0.02631 -1.00639 D29 -1.10784 -0.00003 0.00000 -0.02729 -0.02695 -1.13479 D30 1.13801 -0.00005 0.00000 -0.02625 -0.02599 1.11202 D31 -3.10690 -0.00008 0.00000 -0.02231 -0.02190 -3.12880 D32 3.13249 0.00000 0.00000 -0.03152 -0.03141 3.10107 D33 -0.90485 -0.00002 0.00000 -0.03048 -0.03046 -0.93531 D34 1.13343 -0.00004 0.00000 -0.02654 -0.02637 1.10706 D35 -0.06076 0.00003 0.00000 0.09238 0.09234 0.03158 D36 2.03098 0.00004 0.00000 0.10255 0.10245 2.13343 D37 -2.23217 0.00006 0.00000 0.10072 0.10083 -2.13134 D38 -2.16268 0.00004 0.00000 0.09933 0.09939 -2.06330 D39 -0.07095 0.00005 0.00000 0.10950 0.10950 0.03855 D40 1.94909 0.00007 0.00000 0.10767 0.10788 2.05697 D41 2.10333 0.00003 0.00000 0.09763 0.09748 2.20081 D42 -2.08812 0.00004 0.00000 0.10780 0.10759 -1.98052 D43 -0.06808 0.00006 0.00000 0.10597 0.10597 0.03789 D44 0.59650 -0.00001 0.00000 -0.06958 -0.06960 0.52690 D45 -2.97043 -0.00002 0.00000 -0.05755 -0.05748 -3.02791 D46 -1.17836 -0.00002 0.00000 -0.05627 -0.05611 -1.23447 D47 -1.50805 -0.00005 0.00000 -0.07793 -0.07793 -1.58598 D48 1.20821 -0.00006 0.00000 -0.06591 -0.06581 1.14240 D49 3.00028 -0.00006 0.00000 -0.06462 -0.06443 2.93584 D50 2.77347 -0.00002 0.00000 -0.07425 -0.07442 2.69905 D51 -0.79345 -0.00003 0.00000 -0.06223 -0.06231 -0.85576 D52 0.99862 -0.00003 0.00000 -0.06094 -0.06093 0.93768 D53 -0.97431 0.00001 0.00000 -0.03197 -0.03199 -1.00630 D54 3.06058 -0.00002 0.00000 -0.03131 -0.03129 3.02929 D55 1.02197 -0.00002 0.00000 -0.03339 -0.03350 0.98848 D56 1.14494 0.00004 0.00000 -0.02429 -0.02461 1.12033 D57 -1.10335 0.00002 0.00000 -0.02363 -0.02390 -1.12726 D58 3.14123 0.00001 0.00000 -0.02571 -0.02611 3.11511 D59 -3.08898 0.00001 0.00000 -0.03097 -0.03105 -3.12003 D60 0.94591 -0.00002 0.00000 -0.03031 -0.03035 0.91556 D61 -1.09269 -0.00002 0.00000 -0.03239 -0.03256 -1.12525 D62 2.37268 -0.00005 0.00000 0.05569 0.05566 2.42834 D63 -1.78646 -0.00007 0.00000 0.05983 0.05995 -1.72650 D64 0.29779 0.00000 0.00000 0.06091 0.06102 0.35881 D65 -2.37916 -0.00004 0.00000 -0.05558 -0.05549 -2.43465 D66 1.78000 -0.00005 0.00000 -0.05561 -0.05566 1.72434 D67 -0.30474 -0.00001 0.00000 -0.05522 -0.05521 -0.35995 D68 -0.02619 0.00000 0.00000 0.03730 0.03730 0.01112 D69 1.75978 0.00001 0.00000 0.02554 0.02539 1.78516 D70 -1.93614 -0.00003 0.00000 0.02725 0.02704 -1.90910 D71 -1.78702 0.00002 0.00000 0.02682 0.02696 -1.76006 D72 -0.00106 0.00003 0.00000 0.01506 0.01505 0.01399 D73 2.58621 -0.00001 0.00000 0.01677 0.01670 2.60291 D74 1.89884 -0.00002 0.00000 0.01799 0.01809 1.91693 D75 -2.59838 0.00000 0.00000 0.00623 0.00618 -2.59221 D76 -0.01112 -0.00005 0.00000 0.00793 0.00783 -0.00329 D77 2.16874 0.00002 0.00000 0.02373 0.02337 2.19211 D78 0.19595 0.00001 0.00000 0.02882 0.02872 0.22466 D79 -2.46789 -0.00002 0.00000 0.02293 0.02285 -2.44504 D80 -2.15174 -0.00001 0.00000 -0.04431 -0.04398 -2.19572 D81 -0.17815 0.00000 0.00000 -0.04272 -0.04272 -0.22087 D82 2.47569 -0.00003 0.00000 -0.04089 -0.04099 2.43471 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.197564 0.001800 NO RMS Displacement 0.039748 0.001200 NO Predicted change in Energy=-5.836121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801507 0.706446 1.532623 2 6 0 0.790809 -0.704886 1.532436 3 6 0 1.107404 -1.367070 0.361378 4 6 0 2.119860 -0.785099 -0.602418 5 6 0 2.108272 0.773327 -0.622617 6 6 0 1.117175 1.364731 0.358233 7 1 0 0.961339 -2.444761 0.307791 8 1 0 0.321653 -1.240858 2.353565 9 1 0 0.345114 1.249677 2.356125 10 1 0 3.116149 -1.135525 -0.299113 11 1 0 1.963262 -1.192699 -1.610037 12 1 0 3.109098 1.147666 -0.367448 13 1 0 1.907493 1.151862 -1.634085 14 1 0 0.987585 2.444902 0.308591 15 6 0 -2.587227 -0.000614 0.161674 16 6 0 -0.718933 -0.684388 -0.862725 17 6 0 -0.717904 0.698670 -0.852063 18 1 0 -2.934002 -0.012856 1.198164 19 1 0 -0.390699 -1.333434 -1.663050 20 1 0 -0.399811 1.359672 -1.646912 21 1 0 -3.444381 0.004994 -0.536027 22 8 0 -1.777021 1.140171 -0.059556 23 8 0 -1.772774 -1.143239 -0.076192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411372 0.000000 3 C 2.401012 1.382063 0.000000 4 C 2.919103 2.516031 1.514154 0.000000 5 C 2.521342 2.926615 2.559548 1.558600 0.000000 6 C 1.382815 2.401787 2.731821 2.559296 1.514628 7 H 3.384651 2.134479 1.088863 2.219263 3.540792 8 H 2.167071 1.087026 2.145261 3.489857 4.013304 9 H 1.086991 2.167354 3.377494 4.005373 3.494071 10 H 3.479322 2.991192 2.127186 1.098811 2.182702 11 H 3.851330 3.389358 2.156241 1.098160 2.204833 12 H 3.021576 3.523631 3.295735 2.183892 1.098587 13 H 3.383731 3.836841 3.311651 2.204825 1.098485 14 H 2.134270 3.384920 3.814220 3.541877 2.217487 15 C 3.723299 3.712966 3.944284 4.832796 4.823050 16 C 3.159723 2.831349 2.302170 2.852480 3.189933 17 C 2.827613 3.151510 3.011888 3.211976 2.836457 18 H 3.818807 3.803269 4.343623 5.420329 5.418289 19 H 3.974266 3.464414 2.518680 2.780021 3.430132 20 H 3.461115 3.973441 3.706757 3.469834 2.771906 21 H 4.774821 4.766477 4.838041 5.620448 5.606228 22 O 3.061365 3.540116 3.844912 4.380301 3.942982 23 O 3.554792 3.058070 2.921813 3.944335 4.362835 6 7 8 9 10 6 C 0.000000 7 H 3.813012 0.000000 8 H 3.376877 2.458408 0.000000 9 H 2.144968 4.268990 2.490646 0.000000 10 H 3.267917 2.593383 3.854479 4.518640 0.000000 11 H 3.336225 2.499915 4.290378 4.930927 1.746693 12 H 2.131077 4.239616 4.569334 3.881734 2.284225 13 H 2.153891 4.195448 4.913385 4.286300 2.911209 14 H 1.089049 4.889733 4.267342 2.456364 4.209460 15 C 3.952897 4.311325 3.847620 3.870073 5.833425 16 C 3.010136 2.700432 3.425931 3.903050 3.902440 17 C 2.296947 3.747836 3.888251 3.424337 4.286022 18 H 4.360650 4.677671 3.666365 3.699658 6.332973 19 H 3.693151 2.635767 4.080345 4.834010 3.767953 20 H 2.514335 4.488575 4.825670 4.073244 4.517139 21 H 4.843179 5.111135 4.907638 4.926871 6.663143 22 O 2.932805 4.526068 3.987090 3.217292 5.401786 23 O 3.851032 3.052340 3.209342 4.015926 4.894009 11 12 13 14 15 11 H 0.000000 12 H 2.886915 0.000000 13 H 2.345348 1.745921 0.000000 14 H 4.226727 2.576949 2.508420 0.000000 15 C 5.026627 5.834950 4.975486 4.333753 0.000000 16 C 2.830376 4.272650 3.296198 3.751885 2.237736 17 C 3.367559 3.883605 2.776625 2.702801 2.238533 18 H 5.767254 6.349568 5.728723 4.712829 1.093030 19 H 2.358761 4.481409 3.385148 4.479158 3.151311 20 H 3.478516 3.740911 2.316679 2.631840 3.147404 21 H 5.641860 6.654488 5.582436 5.129216 1.105229 22 O 4.672899 4.895815 4.006859 3.079107 1.416604 23 O 4.038948 5.400533 4.608567 4.543390 1.423203 16 17 18 19 20 16 C 0.000000 17 C 1.383099 0.000000 18 H 3.099153 3.101740 0.000000 19 H 1.081442 2.212286 4.049550 0.000000 20 H 2.212458 1.081616 4.049743 2.693170 0.000000 21 H 2.830203 2.831033 1.807823 3.519453 3.512639 22 O 2.256910 1.394532 2.061537 3.257576 2.112957 23 O 1.392753 2.259946 2.061600 2.112919 3.258337 21 22 23 21 H 0.000000 22 O 2.072617 0.000000 23 O 2.079461 2.283474 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 -0.824281 -0.707879 1.465809 2 6 0 -0.815125 0.703463 1.466190 3 6 0 -1.101379 1.365574 0.287307 4 6 0 -2.087368 0.782724 -0.703033 5 6 0 -2.073546 -0.775684 -0.723233 6 6 0 -1.108076 -1.366236 0.283352 7 1 0 -0.955128 2.443435 0.237818 8 1 0 -0.368425 1.239755 2.299543 9 1 0 -0.389221 -1.250803 2.300977 10 1 0 -3.091709 1.131996 -0.426098 11 1 0 -1.904637 1.190728 -1.706077 12 1 0 -3.080357 -1.151170 -0.494685 13 1 0 -1.845687 -1.153766 -1.729117 14 1 0 -0.976037 -2.446253 0.236934 15 6 0 2.598732 0.003185 0.185057 16 6 0 0.757422 0.685163 -0.888230 17 6 0 0.757624 -0.697898 -0.877880 18 1 0 2.917975 0.015565 1.230354 19 1 0 0.449748 1.334037 -1.696820 20 1 0 0.461376 -1.359062 -1.680993 21 1 0 3.474035 -0.001329 -0.489744 22 8 0 1.795905 -1.138429 -0.057743 23 8 0 1.789602 1.144978 -0.074022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9575565 0.9987367 0.9268623 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 649.3008487703 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006085 0.000595 0.001514 Ang= -0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.490522699 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024988 -0.000037381 -0.000046119 2 6 -0.000113089 0.000151258 0.000295079 3 6 -0.000057601 -0.000380079 -0.000220491 4 6 0.000201078 0.000467259 -0.000044739 5 6 -0.000183618 -0.000443951 -0.000194765 6 6 0.000149703 0.000315791 0.000094492 7 1 0.000123273 -0.000035173 0.000053572 8 1 0.000004612 0.000001371 -0.000003204 9 1 -0.000017221 -0.000010007 0.000001671 10 1 0.000043618 0.000114117 -0.000005377 11 1 -0.000108157 0.000136280 -0.000029581 12 1 0.000048919 -0.000201507 0.000183646 13 1 0.000116185 -0.000055955 -0.000054403 14 1 -0.000121377 -0.000026128 -0.000056041 15 6 0.000130968 -0.002157938 0.000585493 16 6 0.001250006 -0.000731501 0.000039148 17 6 -0.000640370 0.000379800 0.000024055 18 1 0.000117045 0.000296361 0.000107402 19 1 -0.000094356 -0.000077266 -0.000013063 20 1 0.000034838 -0.000019929 0.000058587 21 1 0.000295287 -0.000388209 0.000003440 22 8 0.000655075 0.001553186 -0.000198027 23 8 -0.001859802 0.001149602 -0.000580774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157938 RMS 0.000499344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001372762 RMS 0.000204967 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 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 0.00063 0.00274 0.00344 0.00490 Eigenvalues --- 0.01345 0.01444 0.01500 0.01600 0.02301 Eigenvalues --- 0.02413 0.02537 0.02839 0.03214 0.03540 Eigenvalues --- 0.03624 0.04080 0.04363 0.04664 0.05188 Eigenvalues --- 0.05194 0.05472 0.07196 0.07209 0.07505 Eigenvalues --- 0.07546 0.07943 0.08525 0.09190 0.09507 Eigenvalues --- 0.09695 0.10102 0.10658 0.11018 0.11803 Eigenvalues --- 0.11867 0.12638 0.14566 0.18595 0.18973 Eigenvalues --- 0.23150 0.25515 0.25635 0.25889 0.28660 Eigenvalues --- 0.29045 0.29884 0.30412 0.31508 0.31909 Eigenvalues --- 0.31921 0.32741 0.33963 0.35259 0.35278 Eigenvalues --- 0.35973 0.36064 0.37254 0.38790 0.39088 Eigenvalues --- 0.41533 0.41562 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56923 -0.55393 -0.17686 0.17283 0.15885 D82 R21 D11 D5 D71 1 -0.15343 0.12390 0.11948 -0.11559 -0.11506 RFO step: Lambda0=2.421040998D-07 Lambda=-1.28471271D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01802796 RMS(Int)= 0.00028101 Iteration 2 RMS(Cart)= 0.00034795 RMS(Int)= 0.00008260 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66711 0.00005 0.00000 0.00020 0.00017 2.66728 R2 2.61314 0.00005 0.00000 -0.00033 -0.00035 2.61280 R3 2.05412 0.00000 0.00000 0.00017 0.00017 2.05429 R4 2.61172 0.00033 0.00000 0.00151 0.00150 2.61322 R5 2.05418 0.00000 0.00000 0.00007 0.00007 2.05425 R6 2.86134 0.00019 0.00000 0.00092 0.00094 2.86227 R7 2.05765 0.00002 0.00000 0.00012 0.00012 2.05778 R8 4.35047 0.00004 0.00000 -0.00586 -0.00587 4.34460 R9 2.94533 -0.00045 0.00000 -0.00174 -0.00168 2.94365 R10 2.07645 0.00000 0.00000 -0.00019 -0.00019 2.07626 R11 2.07522 -0.00001 0.00000 0.00028 0.00028 2.07550 R12 2.86223 0.00018 0.00000 -0.00020 -0.00017 2.86206 R13 2.07603 0.00002 0.00000 0.00028 0.00028 2.07631 R14 2.07584 0.00001 0.00000 -0.00030 -0.00030 2.07554 R15 2.05800 -0.00001 0.00000 -0.00024 -0.00024 2.05777 R16 4.34060 0.00000 0.00000 0.01167 0.01167 4.35227 R17 2.06553 0.00006 0.00000 0.00092 0.00092 2.06645 R18 2.08858 -0.00023 0.00000 -0.00131 -0.00131 2.08727 R19 2.67699 0.00137 0.00000 0.00780 0.00781 2.68480 R20 2.68946 -0.00129 0.00000 -0.00571 -0.00574 2.68372 R21 2.61368 0.00056 0.00000 0.00063 0.00061 2.61429 R22 2.04363 0.00003 0.00000 -0.00001 -0.00001 2.04362 R23 2.63192 0.00045 0.00000 0.00115 0.00114 2.63306 R24 2.04396 -0.00004 0.00000 -0.00043 -0.00043 2.04353 R25 2.63528 0.00001 0.00000 -0.00344 -0.00342 2.63187 A1 2.06878 0.00006 0.00000 0.00041 0.00040 2.06917 A2 2.09054 -0.00003 0.00000 -0.00040 -0.00039 2.09015 A3 2.09595 -0.00002 0.00000 0.00058 0.00058 2.09654 A4 2.06859 -0.00002 0.00000 0.00007 0.00005 2.06865 A5 2.09004 0.00002 0.00000 0.00026 0.00027 2.09030 A6 2.09750 0.00001 0.00000 -0.00069 -0.00068 2.09682 A7 2.10408 -0.00013 0.00000 0.00155 0.00151 2.10559 A8 2.07737 0.00002 0.00000 -0.00039 -0.00041 2.07696 A9 1.69787 -0.00002 0.00000 0.00170 0.00173 1.69960 A10 2.02504 0.00009 0.00000 -0.00147 -0.00141 2.02363 A11 1.64891 0.00001 0.00000 -0.00414 -0.00419 1.64472 A12 1.73241 0.00004 0.00000 0.00318 0.00319 1.73560 A13 1.96881 0.00007 0.00000 0.00042 0.00030 1.96911 A14 1.88388 0.00002 0.00000 0.00189 0.00192 1.88580 A15 1.92414 0.00002 0.00000 -0.00141 -0.00136 1.92277 A16 1.90625 -0.00010 0.00000 -0.00053 -0.00050 1.90575 A17 1.93711 -0.00009 0.00000 -0.00049 -0.00045 1.93666 A18 1.83817 0.00007 0.00000 0.00017 0.00015 1.83832 A19 1.96805 0.00015 0.00000 0.00124 0.00112 1.96917 A20 1.90808 -0.00016 0.00000 -0.00231 -0.00228 1.90580 A21 1.93676 -0.00010 0.00000 -0.00013 -0.00010 1.93667 A22 1.88879 -0.00002 0.00000 -0.00271 -0.00267 1.88611 A23 1.91998 0.00004 0.00000 0.00258 0.00262 1.92260 A24 1.83689 0.00007 0.00000 0.00119 0.00117 1.83806 A25 2.11002 -0.00011 0.00000 -0.00335 -0.00339 2.10663 A26 2.07569 0.00003 0.00000 0.00137 0.00136 2.07705 A27 1.69822 0.00000 0.00000 -0.00068 -0.00063 1.69759 A28 2.02153 0.00010 0.00000 0.00199 0.00205 2.02358 A29 1.63918 0.00003 0.00000 0.00390 0.00384 1.64302 A30 1.74013 -0.00006 0.00000 -0.00337 -0.00336 1.73677 A31 1.93117 0.00017 0.00000 -0.00069 -0.00070 1.93047 A32 1.91619 -0.00023 0.00000 -0.00443 -0.00432 1.91187 A33 1.90822 0.00025 0.00000 0.00455 0.00464 1.91286 A34 1.91866 0.00009 0.00000 -0.00096 -0.00087 1.91779 A35 1.92025 -0.00055 0.00000 -0.00281 -0.00269 1.91756 A36 1.86830 0.00028 0.00000 0.00451 0.00409 1.87239 A37 1.86695 -0.00001 0.00000 0.00243 0.00243 1.86938 A38 1.54554 0.00004 0.00000 0.00144 0.00145 1.54699 A39 1.77449 0.00025 0.00000 0.01022 0.01027 1.78477 A40 2.22135 0.00005 0.00000 -0.00087 -0.00089 2.22046 A41 1.90250 -0.00024 0.00000 -0.00127 -0.00143 1.90107 A42 2.03741 0.00006 0.00000 -0.00496 -0.00490 2.03251 A43 1.86986 -0.00006 0.00000 -0.00249 -0.00253 1.86733 A44 1.54584 0.00002 0.00000 -0.00111 -0.00111 1.54474 A45 1.78801 -0.00007 0.00000 -0.00317 -0.00302 1.78500 A46 2.22139 -0.00010 0.00000 0.00004 0.00005 2.22144 A47 1.89695 0.00016 0.00000 0.00487 0.00475 1.90170 A48 2.03477 -0.00002 0.00000 -0.00161 -0.00157 2.03320 A49 1.84229 -0.00042 0.00000 0.00442 0.00391 1.84620 A50 1.83682 0.00034 0.00000 0.01039 0.00985 1.84667 D1 0.00944 0.00000 0.00000 -0.00927 -0.00926 0.00018 D2 -2.88488 -0.00003 0.00000 -0.00758 -0.00757 -2.89245 D3 2.89972 0.00003 0.00000 -0.00655 -0.00655 2.89317 D4 0.00539 0.00000 0.00000 -0.00486 -0.00486 0.00053 D5 -0.57942 0.00006 0.00000 -0.00061 -0.00059 -0.58001 D6 2.98789 0.00001 0.00000 -0.00115 -0.00115 2.98675 D7 1.14896 0.00007 0.00000 0.00284 0.00281 1.15177 D8 2.81429 0.00003 0.00000 -0.00319 -0.00317 2.81112 D9 0.09842 -0.00002 0.00000 -0.00373 -0.00373 0.09469 D10 -1.74051 0.00004 0.00000 0.00026 0.00023 -1.74028 D11 0.58200 -0.00005 0.00000 -0.00003 -0.00004 0.58196 D12 -2.98645 -0.00006 0.00000 -0.00121 -0.00121 -2.98766 D13 -1.15635 -0.00001 0.00000 0.00346 0.00349 -1.15286 D14 -2.80795 -0.00002 0.00000 -0.00159 -0.00161 -2.80955 D15 -0.09321 -0.00003 0.00000 -0.00277 -0.00277 -0.09598 D16 1.73689 0.00001 0.00000 0.00190 0.00193 1.73882 D17 -0.57348 0.00003 0.00000 0.01962 0.01962 -0.55386 D18 1.53422 -0.00003 0.00000 0.02051 0.02050 1.55472 D19 -2.74981 0.00007 0.00000 0.02102 0.02103 -2.72878 D20 2.98277 0.00006 0.00000 0.02054 0.02054 3.00331 D21 -1.19272 -0.00001 0.00000 0.02143 0.02142 -1.17130 D22 0.80643 0.00010 0.00000 0.02195 0.02195 0.82839 D23 1.19237 -0.00002 0.00000 0.01937 0.01937 1.21174 D24 -2.98312 -0.00008 0.00000 0.02026 0.02025 -2.96287 D25 -0.98396 0.00002 0.00000 0.02077 0.02078 -0.96318 D26 0.98762 -0.00006 0.00000 0.00663 0.00663 0.99425 D27 -3.04876 0.00000 0.00000 0.00675 0.00674 -3.04202 D28 -1.00639 0.00010 0.00000 0.00278 0.00287 -1.00352 D29 -1.13479 0.00007 0.00000 0.00557 0.00562 -1.12918 D30 1.11202 0.00013 0.00000 0.00569 0.00573 1.11774 D31 -3.12880 0.00023 0.00000 0.00172 0.00186 -3.12695 D32 3.10107 -0.00003 0.00000 0.00746 0.00746 3.10853 D33 -0.93531 0.00003 0.00000 0.00759 0.00757 -0.92773 D34 1.10706 0.00012 0.00000 0.00361 0.00370 1.11076 D35 0.03158 0.00001 0.00000 -0.02736 -0.02737 0.00422 D36 2.13343 -0.00003 0.00000 -0.03158 -0.03159 2.10184 D37 -2.13134 -0.00009 0.00000 -0.03158 -0.03158 -2.16291 D38 -2.06330 0.00000 0.00000 -0.02965 -0.02965 -2.09294 D39 0.03855 -0.00004 0.00000 -0.03387 -0.03387 0.00468 D40 2.05697 -0.00010 0.00000 -0.03387 -0.03385 2.02311 D41 2.20081 0.00003 0.00000 -0.02927 -0.02928 2.17153 D42 -1.98052 -0.00001 0.00000 -0.03349 -0.03351 -2.01403 D43 0.03789 -0.00007 0.00000 -0.03349 -0.03349 0.00440 D44 0.52690 -0.00002 0.00000 0.02025 0.02024 0.54714 D45 -3.02791 0.00001 0.00000 0.02068 0.02068 -3.00723 D46 -1.23447 -0.00002 0.00000 0.01924 0.01924 -1.21523 D47 -1.58598 0.00009 0.00000 0.02423 0.02423 -1.56175 D48 1.14240 0.00013 0.00000 0.02465 0.02466 1.16706 D49 2.93584 0.00010 0.00000 0.02322 0.02322 2.95906 D50 2.69905 0.00000 0.00000 0.02294 0.02293 2.72198 D51 -0.85576 0.00003 0.00000 0.02337 0.02336 -0.83239 D52 0.93768 0.00000 0.00000 0.02193 0.02192 0.95961 D53 -1.00630 -0.00006 0.00000 0.00755 0.00755 -0.99875 D54 3.02929 0.00004 0.00000 0.00846 0.00846 3.03775 D55 0.98848 0.00006 0.00000 0.01064 0.01057 0.99905 D56 1.12033 -0.00017 0.00000 0.00477 0.00473 1.12507 D57 -1.12726 -0.00007 0.00000 0.00569 0.00564 -1.12162 D58 3.11511 -0.00005 0.00000 0.00787 0.00775 3.12286 D59 -3.12003 -0.00008 0.00000 0.00715 0.00716 -3.11288 D60 0.91556 0.00003 0.00000 0.00807 0.00806 0.92362 D61 -1.12525 0.00005 0.00000 0.01024 0.01017 -1.11508 D62 2.42834 0.00011 0.00000 -0.04516 -0.04521 2.38313 D63 -1.72650 0.00023 0.00000 -0.04953 -0.04944 -1.77595 D64 0.35881 -0.00022 0.00000 -0.05078 -0.05075 0.30806 D65 -2.43465 0.00026 0.00000 0.05385 0.05392 -2.38072 D66 1.72434 0.00025 0.00000 0.05357 0.05353 1.77786 D67 -0.35995 0.00028 0.00000 0.05362 0.05366 -0.30629 D68 0.01112 0.00004 0.00000 -0.00852 -0.00852 0.00260 D69 1.78516 -0.00002 0.00000 -0.01208 -0.01210 1.77306 D70 -1.90910 0.00007 0.00000 -0.00591 -0.00600 -1.91510 D71 -1.76006 -0.00003 0.00000 -0.01208 -0.01208 -1.77214 D72 0.01399 -0.00010 0.00000 -0.01565 -0.01566 -0.00167 D73 2.60291 0.00000 0.00000 -0.00947 -0.00956 2.59335 D74 1.91693 0.00021 0.00000 0.00378 0.00379 1.92072 D75 -2.59221 0.00015 0.00000 0.00022 0.00021 -2.59200 D76 -0.00329 0.00024 0.00000 0.00639 0.00631 0.00302 D77 2.19211 -0.00024 0.00000 -0.02926 -0.02938 2.16273 D78 0.22466 -0.00025 0.00000 -0.03622 -0.03632 0.18834 D79 -2.44504 -0.00004 0.00000 -0.02351 -0.02362 -2.46866 D80 -2.19572 0.00017 0.00000 0.03024 0.03027 -2.16545 D81 -0.22087 0.00014 0.00000 0.02785 0.02786 -0.19301 D82 2.43471 0.00019 0.00000 0.03358 0.03351 2.46822 Item Value Threshold Converged? Maximum Force 0.001373 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.094412 0.001800 NO RMS Displacement 0.017998 0.001200 NO Predicted change in Energy=-6.675677D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788214 0.708085 1.528794 2 6 0 0.785239 -0.703374 1.530601 3 6 0 1.105734 -1.365915 0.359869 4 6 0 2.115091 -0.781420 -0.606427 5 6 0 2.115790 0.776288 -0.610519 6 6 0 1.111139 1.366807 0.356840 7 1 0 0.966472 -2.444685 0.308650 8 1 0 0.317612 -1.241014 2.351559 9 1 0 0.323251 1.249656 2.348706 10 1 0 3.111736 -1.142284 -0.317231 11 1 0 1.945014 -1.176924 -1.616839 12 1 0 3.114106 1.137819 -0.327887 13 1 0 1.941616 1.166648 -1.622252 14 1 0 0.975488 2.445909 0.303054 15 6 0 -2.580111 -0.000172 0.172075 16 6 0 -0.716344 -0.691596 -0.869365 17 6 0 -0.717434 0.691825 -0.869982 18 1 0 -2.884041 -0.000232 1.222508 19 1 0 -0.388774 -1.345877 -1.665682 20 1 0 -0.389821 1.346723 -1.665706 21 1 0 -3.465183 0.000554 -0.488717 22 8 0 -1.779783 1.143833 -0.091020 23 8 0 -1.781044 -1.143963 -0.092694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411463 0.000000 3 C 2.401808 1.382856 0.000000 4 C 2.922054 2.518231 1.514650 0.000000 5 C 2.518685 2.923040 2.559472 1.557713 0.000000 6 C 1.382632 2.401994 2.732729 2.559430 1.514537 7 H 3.385335 2.134989 1.088928 2.218816 3.541253 8 H 2.167347 1.087062 2.145592 3.491682 4.009595 9 H 1.087081 2.167269 3.377716 4.008588 3.492032 10 H 3.497203 3.003284 2.128971 1.098708 2.181477 11 H 3.845315 3.387581 2.155802 1.098308 2.203833 12 H 3.006944 3.502512 3.282568 2.181535 1.098736 13 H 3.386696 3.843784 3.322857 2.203851 1.098327 14 H 2.134840 3.385417 3.814471 3.541398 2.218680 15 C 3.699720 3.696710 3.935223 4.823001 4.823571 16 C 3.158159 2.831029 2.299064 2.845036 3.200417 17 C 2.832202 3.157120 3.011772 3.203609 2.846334 18 H 3.752464 3.748726 4.304364 5.380203 5.381570 19 H 3.976020 3.465161 2.517303 2.776683 3.448158 20 H 3.464167 3.974926 3.701087 3.453353 2.777931 21 H 4.760497 4.758071 4.845680 5.636027 5.635944 22 O 3.067293 3.552628 3.850759 4.375190 3.947209 23 O 3.558144 3.068389 2.930455 3.946547 4.375023 6 7 8 9 10 6 C 0.000000 7 H 3.814541 0.000000 8 H 3.377768 2.458317 0.000000 9 H 2.145232 4.268925 2.490678 0.000000 10 H 3.279069 2.586530 3.865141 4.539190 0.000000 11 H 3.325856 2.504450 4.289606 4.923815 1.746832 12 H 2.129123 4.225145 4.545179 3.868531 2.280129 13 H 2.155588 4.209634 4.921930 4.288881 2.898867 14 H 1.088924 4.890606 4.268790 2.457870 4.221781 15 C 3.940570 4.309588 3.832315 3.837877 5.825887 16 C 3.013353 2.700539 3.427138 3.899385 3.893863 17 C 2.303123 3.749988 3.896859 3.428433 4.281593 18 H 4.310411 4.651553 3.614538 3.621777 6.294794 19 H 3.701214 2.634778 4.080221 4.833123 3.756772 20 H 2.518725 4.484683 4.830658 4.078406 4.502715 21 H 4.850189 5.123919 4.890623 4.895248 6.677675 22 O 2.933893 4.536421 4.006589 3.222765 5.404115 23 O 3.856263 3.066235 3.223065 4.014711 4.897930 11 12 13 14 15 11 H 0.000000 12 H 2.895895 0.000000 13 H 2.343580 1.746695 0.000000 14 H 4.213180 2.585125 2.505337 0.000000 15 C 5.006168 5.828301 5.002709 4.317725 0.000000 16 C 2.806615 4.279288 3.329364 3.752440 2.244168 17 C 3.337461 3.895315 2.803911 2.705330 2.243726 18 H 5.724183 6.298941 5.721996 4.661005 1.093518 19 H 2.340405 4.497622 3.427154 4.484949 3.160733 20 H 3.438406 3.756448 2.338784 2.635962 3.160528 21 H 5.650606 6.678793 5.646074 5.130909 1.104536 22 O 4.646305 4.899622 4.024177 3.072819 1.420736 23 O 4.025868 5.405954 4.640762 4.543376 1.420165 16 17 18 19 20 16 C 0.000000 17 C 1.383422 0.000000 18 H 3.090765 3.090573 0.000000 19 H 1.081437 2.212099 4.047068 0.000000 20 H 2.212582 1.081387 4.046876 2.692599 0.000000 21 H 2.860084 2.858905 1.807212 3.558429 3.557432 22 O 2.259540 1.392723 2.062432 3.257778 2.110165 23 O 1.393355 2.259548 2.062639 2.110327 3.257819 21 22 23 21 H 0.000000 22 O 2.075047 0.000000 23 O 2.074385 2.287796 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 -0.816644 -0.709763 1.464903 2 6 0 -0.813417 0.701692 1.468561 3 6 0 -1.100363 1.365771 0.290023 4 6 0 -2.081972 0.782734 -0.705304 5 6 0 -2.082890 -0.774968 -0.711365 6 6 0 -1.106269 -1.366943 0.283420 7 1 0 -0.959468 2.444569 0.244134 8 1 0 -0.369199 1.238191 2.303152 9 1 0 -0.375291 -1.252472 2.297021 10 1 0 -3.086356 1.143487 -0.444101 11 1 0 -1.883157 1.179453 -1.709977 12 1 0 -3.088914 -1.136600 -0.457676 13 1 0 -1.880112 -1.164111 -1.718226 14 1 0 -0.969377 -2.446012 0.232160 15 6 0 2.589036 -0.000663 0.205362 16 6 0 0.755774 0.692526 -0.887767 17 6 0 0.756583 -0.690893 -0.890085 18 1 0 2.862986 -0.001988 1.264009 19 1 0 0.451112 1.347880 -1.692253 20 1 0 0.451579 -1.344717 -1.695619 21 1 0 3.492533 -0.000788 -0.430006 22 8 0 1.796264 -1.144138 -0.081808 23 8 0 1.798065 1.143657 -0.080580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537358 0.9987711 0.9271508 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 649.1227988520 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001074 -0.000325 0.000516 Ang= -0.14 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=164757868. 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) = -500.490585709 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 -0.000026224 -0.000024682 0.000044836 2 6 -0.000011414 0.000007227 -0.000054765 3 6 -0.000001367 -0.000016281 0.000034810 4 6 -0.000006482 0.000028452 -0.000002850 5 6 0.000009839 -0.000029240 -0.000030525 6 6 0.000000200 0.000037456 -0.000018626 7 1 0.000000812 -0.000000738 0.000009531 8 1 0.000002620 0.000000323 0.000003608 9 1 0.000002022 -0.000001842 -0.000001156 10 1 0.000005698 0.000005615 0.000006446 11 1 -0.000001128 0.000014194 -0.000002503 12 1 0.000002145 -0.000022331 0.000001970 13 1 0.000001504 0.000004997 -0.000009004 14 1 -0.000004999 0.000002829 0.000005748 15 6 -0.000003431 0.000150005 -0.000036576 16 6 -0.000197747 -0.000001952 0.000014568 17 6 0.000128153 0.000023591 0.000026430 18 1 0.000019779 -0.000027381 0.000002631 19 1 -0.000010296 -0.000001255 -0.000000280 20 1 0.000019380 0.000000379 0.000006983 21 1 -0.000045466 0.000035287 0.000030360 22 8 -0.000104777 -0.000106283 -0.000032500 23 8 0.000221179 -0.000078369 0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221179 RMS 0.000050895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116774 RMS 0.000020829 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 --- -0.03890 0.00026 0.00258 0.00360 0.00505 Eigenvalues --- 0.01345 0.01445 0.01498 0.01601 0.02301 Eigenvalues --- 0.02427 0.02544 0.02838 0.03213 0.03534 Eigenvalues --- 0.03625 0.04079 0.04362 0.04666 0.05185 Eigenvalues --- 0.05194 0.05470 0.07180 0.07210 0.07506 Eigenvalues --- 0.07540 0.07947 0.08525 0.09191 0.09515 Eigenvalues --- 0.09763 0.10131 0.10658 0.11042 0.11803 Eigenvalues --- 0.11868 0.12674 0.14570 0.18610 0.18971 Eigenvalues --- 0.23272 0.25518 0.25767 0.25892 0.28662 Eigenvalues --- 0.29251 0.29887 0.30413 0.31509 0.31910 Eigenvalues --- 0.31960 0.32745 0.33966 0.35260 0.35278 Eigenvalues --- 0.35973 0.36064 0.37340 0.38791 0.39102 Eigenvalues --- 0.41546 0.41592 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56572 -0.55737 -0.17616 0.17387 0.15502 D82 R21 D11 D5 D17 1 -0.15193 0.12373 0.11914 -0.11616 -0.11474 RFO step: Lambda0=9.113641786D-11 Lambda=-2.72927913D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00649228 RMS(Int)= 0.00002383 Iteration 2 RMS(Cart)= 0.00003080 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66728 -0.00001 0.00000 -0.00015 -0.00015 2.66713 R2 2.61280 0.00004 0.00000 0.00034 0.00034 2.61314 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05427 R4 2.61322 -0.00003 0.00000 -0.00020 -0.00020 2.61302 R5 2.05425 0.00000 0.00000 0.00003 0.00003 2.05428 R6 2.86227 0.00002 0.00000 -0.00007 -0.00007 2.86220 R7 2.05778 0.00000 0.00000 0.00003 0.00003 2.05780 R8 4.34460 0.00000 0.00000 0.00514 0.00514 4.34974 R9 2.94365 -0.00003 0.00000 -0.00013 -0.00013 2.94352 R10 2.07626 0.00001 0.00000 0.00002 0.00002 2.07628 R11 2.07550 0.00000 0.00000 0.00013 0.00013 2.07563 R12 2.86206 0.00003 0.00000 0.00029 0.00029 2.86235 R13 2.07631 0.00000 0.00000 -0.00001 -0.00001 2.07630 R14 2.07554 0.00001 0.00000 -0.00010 -0.00010 2.07544 R15 2.05777 0.00000 0.00000 -0.00002 -0.00002 2.05775 R16 4.35227 -0.00002 0.00000 -0.00657 -0.00657 4.34570 R17 2.06645 0.00000 0.00000 0.00004 0.00004 2.06649 R18 2.08727 0.00002 0.00000 0.00010 0.00010 2.08737 R19 2.68480 -0.00009 0.00000 -0.00143 -0.00142 2.68338 R20 2.68372 0.00011 0.00000 0.00156 0.00157 2.68529 R21 2.61429 0.00000 0.00000 -0.00005 -0.00006 2.61423 R22 2.04362 0.00000 0.00000 -0.00006 -0.00006 2.04356 R23 2.63306 -0.00012 0.00000 -0.00168 -0.00168 2.63138 R24 2.04353 0.00000 0.00000 0.00005 0.00005 2.04357 R25 2.63187 0.00002 0.00000 0.00057 0.00057 2.63243 A1 2.06917 -0.00001 0.00000 -0.00054 -0.00055 2.06862 A2 2.09015 0.00000 0.00000 0.00019 0.00019 2.09035 A3 2.09654 0.00001 0.00000 0.00050 0.00050 2.09704 A4 2.06865 0.00002 0.00000 0.00059 0.00059 2.06923 A5 2.09030 -0.00001 0.00000 -0.00014 -0.00014 2.09017 A6 2.09682 -0.00001 0.00000 -0.00046 -0.00046 2.09637 A7 2.10559 0.00000 0.00000 0.00165 0.00164 2.10723 A8 2.07696 0.00000 0.00000 -0.00027 -0.00027 2.07669 A9 1.69960 -0.00001 0.00000 -0.00209 -0.00209 1.69751 A10 2.02363 0.00001 0.00000 -0.00019 -0.00018 2.02344 A11 1.64472 0.00001 0.00000 -0.00231 -0.00232 1.64240 A12 1.73560 0.00000 0.00000 0.00164 0.00164 1.73725 A13 1.96911 0.00002 0.00000 -0.00007 -0.00010 1.96901 A14 1.88580 0.00000 0.00000 0.00087 0.00088 1.88668 A15 1.92277 0.00000 0.00000 -0.00044 -0.00043 1.92234 A16 1.90575 -0.00001 0.00000 -0.00011 -0.00010 1.90565 A17 1.93666 -0.00001 0.00000 0.00008 0.00009 1.93675 A18 1.83832 0.00001 0.00000 -0.00032 -0.00032 1.83800 A19 1.96917 -0.00001 0.00000 0.00013 0.00010 1.96927 A20 1.90580 -0.00001 0.00000 -0.00035 -0.00034 1.90546 A21 1.93667 0.00000 0.00000 -0.00008 -0.00007 1.93659 A22 1.88611 0.00001 0.00000 -0.00080 -0.00079 1.88532 A23 1.92260 0.00001 0.00000 0.00058 0.00059 1.92319 A24 1.83806 0.00000 0.00000 0.00052 0.00051 1.83858 A25 2.10663 0.00000 0.00000 -0.00177 -0.00178 2.10485 A26 2.07705 0.00000 0.00000 0.00004 0.00004 2.07709 A27 1.69759 -0.00002 0.00000 0.00168 0.00168 1.69926 A28 2.02358 0.00001 0.00000 0.00048 0.00048 2.02406 A29 1.64302 0.00000 0.00000 0.00275 0.00275 1.64577 A30 1.73677 0.00001 0.00000 -0.00147 -0.00147 1.73530 A31 1.93047 -0.00002 0.00000 -0.00061 -0.00061 1.92986 A32 1.91187 0.00001 0.00000 0.00078 0.00078 1.91265 A33 1.91286 -0.00003 0.00000 -0.00145 -0.00145 1.91141 A34 1.91779 0.00000 0.00000 0.00037 0.00037 1.91817 A35 1.91756 0.00005 0.00000 0.00083 0.00083 1.91839 A36 1.87239 -0.00002 0.00000 0.00010 0.00010 1.87248 A37 1.86938 -0.00002 0.00000 -0.00161 -0.00163 1.86775 A38 1.54699 0.00001 0.00000 -0.00200 -0.00200 1.54499 A39 1.78477 -0.00005 0.00000 0.00093 0.00094 1.78571 A40 2.22046 -0.00001 0.00000 0.00040 0.00040 2.22086 A41 1.90107 0.00004 0.00000 0.00066 0.00065 1.90173 A42 2.03251 -0.00001 0.00000 0.00051 0.00052 2.03303 A43 1.86733 0.00002 0.00000 0.00175 0.00174 1.86907 A44 1.54474 0.00000 0.00000 0.00270 0.00270 1.54744 A45 1.78500 0.00000 0.00000 -0.00171 -0.00170 1.78330 A46 2.22144 0.00001 0.00000 -0.00065 -0.00065 2.22078 A47 1.90170 -0.00003 0.00000 -0.00037 -0.00038 1.90133 A48 2.03320 0.00002 0.00000 -0.00065 -0.00065 2.03255 A49 1.84620 0.00002 0.00000 0.00114 0.00112 1.84732 A50 1.84667 -0.00002 0.00000 0.00004 0.00004 1.84670 D1 0.00018 0.00000 0.00000 -0.00262 -0.00262 -0.00244 D2 -2.89245 -0.00001 0.00000 -0.00252 -0.00252 -2.89498 D3 2.89317 0.00000 0.00000 -0.00191 -0.00191 2.89126 D4 0.00053 0.00000 0.00000 -0.00181 -0.00181 -0.00128 D5 -0.58001 0.00001 0.00000 -0.00209 -0.00208 -0.58210 D6 2.98675 0.00000 0.00000 0.00112 0.00112 2.98786 D7 1.15177 0.00000 0.00000 0.00182 0.00181 1.15358 D8 2.81112 0.00001 0.00000 -0.00276 -0.00275 2.80837 D9 0.09469 0.00000 0.00000 0.00045 0.00045 0.09514 D10 -1.74028 0.00000 0.00000 0.00115 0.00114 -1.73914 D11 0.58196 -0.00001 0.00000 -0.00197 -0.00197 0.57998 D12 -2.98766 0.00000 0.00000 0.00112 0.00111 -2.98654 D13 -1.15286 -0.00001 0.00000 0.00170 0.00170 -1.15116 D14 -2.80955 0.00000 0.00000 -0.00202 -0.00202 -2.81157 D15 -0.09598 0.00000 0.00000 0.00107 0.00106 -0.09491 D16 1.73882 0.00000 0.00000 0.00165 0.00165 1.74047 D17 -0.55386 0.00001 0.00000 0.01166 0.01166 -0.54220 D18 1.55472 0.00000 0.00000 0.01207 0.01207 1.56679 D19 -2.72878 0.00001 0.00000 0.01194 0.01194 -2.71684 D20 3.00331 0.00000 0.00000 0.00870 0.00870 3.01201 D21 -1.17130 0.00000 0.00000 0.00911 0.00911 -1.16219 D22 0.82839 0.00001 0.00000 0.00898 0.00898 0.83737 D23 1.21174 0.00000 0.00000 0.00808 0.00807 1.21981 D24 -2.96287 -0.00001 0.00000 0.00849 0.00848 -2.95438 D25 -0.96318 0.00000 0.00000 0.00836 0.00836 -0.95482 D26 0.99425 0.00001 0.00000 0.00696 0.00696 1.00120 D27 -3.04202 0.00000 0.00000 0.00629 0.00629 -3.03573 D28 -1.00352 -0.00001 0.00000 0.00644 0.00644 -0.99709 D29 -1.12918 0.00001 0.00000 0.00608 0.00608 -1.12309 D30 1.11774 0.00001 0.00000 0.00541 0.00542 1.12316 D31 -3.12695 0.00000 0.00000 0.00556 0.00556 -3.12138 D32 3.10853 0.00001 0.00000 0.00652 0.00652 3.11505 D33 -0.92773 0.00000 0.00000 0.00585 0.00585 -0.92188 D34 1.11076 -0.00001 0.00000 0.00599 0.00600 1.11676 D35 0.00422 0.00000 0.00000 -0.01529 -0.01529 -0.01107 D36 2.10184 0.00000 0.00000 -0.01646 -0.01646 2.08538 D37 -2.16291 0.00000 0.00000 -0.01608 -0.01608 -2.17899 D38 -2.09294 0.00000 0.00000 -0.01627 -0.01626 -2.10921 D39 0.00468 0.00000 0.00000 -0.01744 -0.01744 -0.01276 D40 2.02311 0.00000 0.00000 -0.01706 -0.01706 2.00606 D41 2.17153 0.00001 0.00000 -0.01586 -0.01586 2.15567 D42 -2.01403 0.00000 0.00000 -0.01703 -0.01704 -2.03107 D43 0.00440 0.00000 0.00000 -0.01666 -0.01666 -0.01226 D44 0.54714 -0.00001 0.00000 0.01176 0.01176 0.55890 D45 -3.00723 0.00000 0.00000 0.00857 0.00857 -2.99866 D46 -1.21523 0.00001 0.00000 0.00841 0.00842 -1.20681 D47 -1.56175 0.00000 0.00000 0.01267 0.01267 -1.54908 D48 1.16706 0.00001 0.00000 0.00947 0.00948 1.17654 D49 2.95906 0.00002 0.00000 0.00932 0.00933 2.96839 D50 2.72198 -0.00001 0.00000 0.01219 0.01218 2.73416 D51 -0.83239 0.00000 0.00000 0.00900 0.00899 -0.82340 D52 0.95961 0.00001 0.00000 0.00885 0.00885 0.96846 D53 -0.99875 0.00001 0.00000 0.00686 0.00686 -0.99189 D54 3.03775 0.00000 0.00000 0.00618 0.00618 3.04393 D55 0.99905 -0.00002 0.00000 0.00636 0.00636 1.00541 D56 1.12507 0.00000 0.00000 0.00586 0.00586 1.13093 D57 -1.12162 -0.00001 0.00000 0.00518 0.00518 -1.11644 D58 3.12286 -0.00002 0.00000 0.00537 0.00536 3.12822 D59 -3.11288 0.00001 0.00000 0.00672 0.00673 -3.10615 D60 0.92362 0.00000 0.00000 0.00605 0.00604 0.92967 D61 -1.11508 -0.00001 0.00000 0.00623 0.00622 -1.10886 D62 2.38313 -0.00005 0.00000 -0.00720 -0.00720 2.37592 D63 -1.77595 -0.00006 0.00000 -0.00722 -0.00722 -1.78316 D64 0.30806 -0.00001 0.00000 -0.00596 -0.00596 0.30210 D65 -2.38072 0.00000 0.00000 0.00219 0.00219 -2.37853 D66 1.77786 0.00001 0.00000 0.00335 0.00335 1.78122 D67 -0.30629 -0.00001 0.00000 0.00238 0.00238 -0.30391 D68 0.00260 0.00000 0.00000 -0.00802 -0.00802 -0.00542 D69 1.77306 0.00001 0.00000 -0.00324 -0.00324 1.76982 D70 -1.91510 0.00000 0.00000 -0.00672 -0.00672 -1.92182 D71 -1.77214 -0.00001 0.00000 -0.00417 -0.00416 -1.77630 D72 -0.00167 0.00001 0.00000 0.00061 0.00061 -0.00106 D73 2.59335 0.00000 0.00000 -0.00287 -0.00287 2.59048 D74 1.92072 -0.00005 0.00000 -0.00742 -0.00741 1.91331 D75 -2.59200 -0.00003 0.00000 -0.00264 -0.00264 -2.59464 D76 0.00302 -0.00004 0.00000 -0.00612 -0.00612 -0.00310 D77 2.16273 0.00000 0.00000 0.00102 0.00101 2.16374 D78 0.18834 0.00003 0.00000 0.00215 0.00215 0.19050 D79 -2.46866 0.00000 0.00000 -0.00066 -0.00066 -2.46931 D80 -2.16545 0.00001 0.00000 0.00621 0.00622 -2.15923 D81 -0.19301 0.00002 0.00000 0.00724 0.00724 -0.18577 D82 2.46822 0.00001 0.00000 0.00416 0.00416 2.47238 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.030437 0.001800 NO RMS Displacement 0.006492 0.001200 NO Predicted change in Energy=-1.371985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783318 0.706770 1.527843 2 6 0 0.786670 -0.704608 1.530156 3 6 0 1.109434 -1.366788 0.359966 4 6 0 2.113556 -0.779559 -0.610062 5 6 0 2.117617 0.778073 -0.606022 6 6 0 1.105922 1.365938 0.355836 7 1 0 0.973724 -2.446072 0.309734 8 1 0 0.321737 -1.243923 2.351566 9 1 0 0.314822 1.246722 2.346803 10 1 0 3.111654 -1.143963 -0.330437 11 1 0 1.935241 -1.169519 -1.621282 12 1 0 3.114015 1.135599 -0.311781 13 1 0 1.953750 1.173970 -1.617267 14 1 0 0.966715 2.444531 0.301110 15 6 0 -2.578611 0.004883 0.173390 16 6 0 -0.717964 -0.695087 -0.867900 17 6 0 -0.715138 0.688287 -0.874162 18 1 0 -2.877703 0.010553 1.225218 19 1 0 -0.391985 -1.353860 -1.661114 20 1 0 -0.385619 1.338452 -1.673008 21 1 0 -3.467163 0.002054 -0.482797 22 8 0 -1.779165 1.146068 -0.100343 23 8 0 -1.780857 -1.141833 -0.087110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411384 0.000000 3 C 2.402068 1.382752 0.000000 4 C 2.923926 2.519281 1.514614 0.000000 5 C 2.517701 2.921133 2.559296 1.557643 0.000000 6 C 1.382814 2.401689 2.732731 2.559579 1.514689 7 H 3.385329 2.134740 1.088942 2.218672 3.541498 8 H 2.167205 1.087077 2.145235 3.492490 4.007615 9 H 1.087075 2.167312 3.377775 4.010525 3.491257 10 H 3.507074 3.010048 2.129599 1.098717 2.181349 11 H 3.842444 3.386284 2.155508 1.098377 2.203890 12 H 3.000043 3.492224 3.275901 2.181219 1.098732 13 H 3.388201 3.846740 3.328329 2.203696 1.098273 14 H 2.135023 3.385269 3.814444 3.541219 2.219131 15 C 3.691850 3.697203 3.939285 4.821367 4.822848 16 C 3.155730 2.831022 2.301786 2.844489 3.206134 17 C 2.831138 3.158533 3.012552 3.197786 2.846834 18 H 3.738900 3.745941 4.306157 5.376356 5.375476 19 H 3.974541 3.463374 2.517775 2.777097 3.457811 20 H 3.465672 3.976005 3.699525 3.444082 2.778250 21 H 4.754565 4.758828 4.850692 5.636625 5.639783 22 O 3.067620 3.559078 3.856207 4.372772 3.946649 23 O 3.549704 3.065764 2.933302 3.946033 4.376461 6 7 8 9 10 6 C 0.000000 7 H 3.814580 0.000000 8 H 3.377759 2.457504 0.000000 9 H 2.145693 4.268551 2.490659 0.000000 10 H 3.285352 2.583805 3.871275 4.550303 0.000000 11 H 3.320438 2.506576 4.288642 4.920333 1.746678 12 H 2.128664 4.218470 4.533471 3.862111 2.279639 13 H 2.156108 4.216454 4.925577 4.290132 2.893007 14 H 1.088915 4.890615 4.269082 2.458571 4.228109 15 C 3.932116 4.317968 3.836142 3.825944 5.826904 16 C 3.011961 2.704547 3.427413 3.895071 3.893113 17 C 2.299645 3.752076 3.900496 3.427431 4.277513 18 H 4.296762 4.659035 3.616461 3.602538 6.294869 19 H 3.702582 2.634830 4.077142 4.829700 3.753697 20 H 2.518265 4.483491 4.833861 4.081411 4.493974 21 H 4.845264 5.132533 4.893040 4.884592 6.679626 22 O 2.929192 4.544230 4.017176 3.222334 5.405303 23 O 3.849494 3.073474 3.221563 4.002624 4.898559 11 12 13 14 15 11 H 0.000000 12 H 2.901357 0.000000 13 H 2.343566 1.746993 0.000000 14 H 4.206541 2.588404 2.503744 0.000000 15 C 4.997492 5.824080 5.011538 4.305523 0.000000 16 C 2.798600 4.283076 3.345591 3.749923 2.244160 17 C 3.321768 3.895995 2.812660 2.700794 2.244312 18 H 5.714855 6.287192 5.725051 4.643035 1.093540 19 H 2.334854 4.506677 3.448814 4.485996 3.161159 20 H 3.417453 3.760523 2.345807 2.636164 3.161772 21 H 5.643997 6.680275 5.660981 5.122448 1.104587 22 O 4.633790 4.897758 4.029453 3.063825 1.419982 23 O 4.020427 5.403420 4.653130 4.534520 1.420996 16 17 18 19 20 16 C 0.000000 17 C 1.383391 0.000000 18 H 3.089263 3.089241 0.000000 19 H 1.081403 2.212258 4.046151 0.000000 20 H 2.212223 1.081411 4.046420 2.692345 0.000000 21 H 2.862238 2.863166 1.806890 3.561412 3.563491 22 O 2.259457 1.393023 2.062351 3.257287 2.110037 23 O 1.392465 2.259325 2.062346 2.109837 3.257848 21 22 23 21 H 0.000000 22 O 2.074699 0.000000 23 O 2.075734 2.287940 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 -0.810667 -0.701059 1.468670 2 6 0 -0.815772 0.710310 1.464645 3 6 0 -1.106061 1.366923 0.282870 4 6 0 -2.081608 0.774118 -0.712592 5 6 0 -2.083917 -0.783486 -0.701781 6 6 0 -1.099163 -1.365788 0.290926 7 1 0 -0.970276 2.446154 0.231727 8 1 0 -0.374933 1.253837 2.296497 9 1 0 -0.364904 -1.236794 2.302946 10 1 0 -3.087660 1.138426 -0.462952 11 1 0 -1.875195 1.159874 -1.720073 12 1 0 -3.087820 -1.141033 -0.434290 13 1 0 -1.891006 -1.183598 -1.706221 14 1 0 -0.957171 -2.444425 0.244932 15 6 0 2.587427 -0.000677 0.206854 16 6 0 0.756176 0.692258 -0.889784 17 6 0 0.755186 -0.691133 -0.890006 18 1 0 2.856620 -0.001338 1.266743 19 1 0 0.452002 1.347114 -1.694815 20 1 0 0.449199 -1.345230 -1.694978 21 1 0 3.494200 0.000447 -0.423919 22 8 0 1.797420 -1.144108 -0.084354 23 8 0 1.795998 1.143829 -0.081197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536674 0.9992732 0.9276010 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 649.1868204585 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002463 -0.000176 -0.000675 Ang= 0.29 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=164757868. 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) = -500.490585201 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000024211 0.000008737 0.000004945 2 6 0.000000349 0.000001069 0.000040772 3 6 0.000004733 -0.000017645 -0.000022480 4 6 0.000001096 0.000001464 -0.000002704 5 6 -0.000004870 0.000016072 0.000011270 6 6 -0.000020452 -0.000019964 -0.000033092 7 1 -0.000006172 0.000000755 -0.000016178 8 1 -0.000000490 -0.000003161 -0.000001901 9 1 -0.000004513 -0.000002303 -0.000003548 10 1 -0.000005939 0.000003322 0.000011117 11 1 0.000014759 -0.000009881 0.000002820 12 1 -0.000000223 0.000015639 -0.000017944 13 1 -0.000017921 -0.000008361 0.000002997 14 1 0.000020049 0.000000704 0.000006216 15 6 -0.000032996 -0.000298629 0.000111509 16 6 0.000191621 -0.000064177 -0.000089402 17 6 0.000012632 0.000030921 0.000021741 18 1 -0.000010872 0.000028919 0.000016263 19 1 0.000029161 -0.000011419 0.000008425 20 1 -0.000037315 -0.000008499 -0.000020570 21 1 0.000056191 -0.000050579 -0.000022015 22 8 0.000082872 0.000214280 -0.000002118 23 8 -0.000295911 0.000172735 -0.000006124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298629 RMS 0.000070349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207347 RMS 0.000030091 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 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00058 0.00319 0.00348 0.00507 Eigenvalues --- 0.01345 0.01445 0.01498 0.01602 0.02300 Eigenvalues --- 0.02433 0.02548 0.02836 0.03212 0.03536 Eigenvalues --- 0.03627 0.04079 0.04362 0.04668 0.05184 Eigenvalues --- 0.05195 0.05470 0.07175 0.07209 0.07506 Eigenvalues --- 0.07538 0.07950 0.08525 0.09195 0.09520 Eigenvalues --- 0.09796 0.10164 0.10659 0.11058 0.11804 Eigenvalues --- 0.11868 0.12683 0.14571 0.18613 0.18974 Eigenvalues --- 0.23309 0.25515 0.25788 0.25892 0.28662 Eigenvalues --- 0.29287 0.29887 0.30413 0.31509 0.31911 Eigenvalues --- 0.31969 0.32747 0.33971 0.35260 0.35278 Eigenvalues --- 0.35973 0.36065 0.37403 0.38791 0.39116 Eigenvalues --- 0.41545 0.41600 0.43839 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56558 -0.55795 -0.17559 0.17349 0.15690 D82 R21 D11 D5 D71 1 -0.15414 0.12369 0.11890 -0.11625 -0.11368 RFO step: Lambda0=2.041753665D-08 Lambda=-2.50119710D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00414156 RMS(Int)= 0.00001009 Iteration 2 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66713 0.00001 0.00000 0.00009 0.00009 2.66722 R2 2.61314 0.00001 0.00000 -0.00009 -0.00009 2.61305 R3 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61302 0.00003 0.00000 0.00004 0.00004 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05427 R6 2.86220 0.00000 0.00000 0.00003 0.00003 2.86223 R7 2.05780 0.00000 0.00000 -0.00003 -0.00003 2.05778 R8 4.34974 0.00000 0.00000 -0.00170 -0.00170 4.34805 R9 2.94352 0.00002 0.00000 0.00004 0.00004 2.94356 R10 2.07628 0.00000 0.00000 0.00001 0.00001 2.07628 R11 2.07563 0.00000 0.00000 -0.00010 -0.00010 2.07553 R12 2.86235 -0.00001 0.00000 -0.00011 -0.00011 2.86223 R13 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R14 2.07544 0.00000 0.00000 0.00008 0.00008 2.07552 R15 2.05775 0.00000 0.00000 0.00002 0.00002 2.05777 R16 4.34570 -0.00001 0.00000 0.00274 0.00274 4.34844 R17 2.06649 0.00002 0.00000 0.00002 0.00002 2.06651 R18 2.08737 -0.00003 0.00000 -0.00008 -0.00008 2.08729 R19 2.68338 0.00021 0.00000 0.00100 0.00100 2.68438 R20 2.68529 -0.00018 0.00000 -0.00097 -0.00097 2.68433 R21 2.61423 0.00005 0.00000 0.00003 0.00003 2.61426 R22 2.04356 0.00001 0.00000 0.00001 0.00001 2.04356 R23 2.63138 0.00015 0.00000 0.00076 0.00076 2.63214 R24 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R25 2.63243 0.00006 0.00000 -0.00026 -0.00026 2.63217 A1 2.06862 0.00000 0.00000 0.00030 0.00030 2.06893 A2 2.09035 0.00000 0.00000 -0.00011 -0.00011 2.09024 A3 2.09704 0.00000 0.00000 -0.00033 -0.00033 2.09670 A4 2.06923 -0.00001 0.00000 -0.00029 -0.00029 2.06894 A5 2.09017 0.00001 0.00000 0.00007 0.00007 2.09024 A6 2.09637 0.00000 0.00000 0.00029 0.00030 2.09666 A7 2.10723 -0.00001 0.00000 -0.00107 -0.00108 2.10615 A8 2.07669 0.00000 0.00000 0.00026 0.00026 2.07695 A9 1.69751 0.00001 0.00000 0.00098 0.00099 1.69850 A10 2.02344 0.00000 0.00000 0.00021 0.00021 2.02366 A11 1.64240 -0.00001 0.00000 0.00145 0.00145 1.64385 A12 1.73725 0.00000 0.00000 -0.00104 -0.00104 1.73621 A13 1.96901 0.00000 0.00000 0.00017 0.00015 1.96916 A14 1.88668 0.00000 0.00000 -0.00066 -0.00066 1.88602 A15 1.92234 0.00000 0.00000 0.00035 0.00036 1.92270 A16 1.90565 0.00000 0.00000 -0.00003 -0.00002 1.90563 A17 1.93675 0.00000 0.00000 -0.00008 -0.00007 1.93668 A18 1.83800 0.00000 0.00000 0.00023 0.00023 1.83822 A19 1.96927 0.00001 0.00000 -0.00008 -0.00009 1.96918 A20 1.90546 0.00000 0.00000 0.00015 0.00015 1.90561 A21 1.93659 0.00000 0.00000 0.00007 0.00007 1.93667 A22 1.88532 0.00000 0.00000 0.00059 0.00059 1.88591 A23 1.92319 0.00000 0.00000 -0.00041 -0.00041 1.92278 A24 1.83858 0.00000 0.00000 -0.00030 -0.00031 1.83827 A25 2.10485 0.00000 0.00000 0.00113 0.00113 2.10598 A26 2.07709 0.00000 0.00000 -0.00012 -0.00012 2.07697 A27 1.69926 0.00001 0.00000 -0.00076 -0.00076 1.69850 A28 2.02406 0.00000 0.00000 -0.00035 -0.00035 2.02372 A29 1.64577 0.00000 0.00000 -0.00174 -0.00174 1.64403 A30 1.73530 0.00000 0.00000 0.00095 0.00095 1.73625 A31 1.92986 0.00002 0.00000 0.00025 0.00025 1.93010 A32 1.91265 0.00000 0.00000 -0.00047 -0.00048 1.91218 A33 1.91141 0.00004 0.00000 0.00081 0.00081 1.91221 A34 1.91817 0.00001 0.00000 -0.00019 -0.00019 1.91798 A35 1.91839 -0.00008 0.00000 -0.00043 -0.00043 1.91796 A36 1.87248 0.00001 0.00000 0.00003 0.00003 1.87252 A37 1.86775 0.00001 0.00000 0.00066 0.00066 1.86841 A38 1.54499 -0.00001 0.00000 0.00093 0.00093 1.54592 A39 1.78571 0.00004 0.00000 -0.00082 -0.00082 1.78490 A40 2.22086 0.00002 0.00000 0.00006 0.00006 2.22092 A41 1.90173 -0.00005 0.00000 -0.00024 -0.00024 1.90148 A42 2.03303 0.00002 0.00000 -0.00031 -0.00031 2.03271 A43 1.86907 -0.00001 0.00000 -0.00070 -0.00071 1.86836 A44 1.54744 0.00001 0.00000 -0.00134 -0.00133 1.54611 A45 1.78330 0.00001 0.00000 0.00138 0.00138 1.78469 A46 2.22078 -0.00001 0.00000 0.00011 0.00011 2.22089 A47 1.90133 0.00002 0.00000 0.00020 0.00020 1.90153 A48 2.03255 -0.00001 0.00000 0.00016 0.00017 2.03272 A49 1.84732 -0.00003 0.00000 -0.00034 -0.00034 1.84698 A50 1.84670 0.00007 0.00000 0.00032 0.00031 1.84702 D1 -0.00244 0.00000 0.00000 0.00223 0.00223 -0.00021 D2 -2.89498 0.00001 0.00000 0.00187 0.00187 -2.89311 D3 2.89126 0.00000 0.00000 0.00157 0.00157 2.89283 D4 -0.00128 0.00000 0.00000 0.00120 0.00120 -0.00008 D5 -0.58210 -0.00001 0.00000 0.00106 0.00106 -0.58103 D6 2.98786 0.00000 0.00000 -0.00059 -0.00059 2.98727 D7 1.15358 0.00000 0.00000 -0.00121 -0.00122 1.15237 D8 2.80837 0.00000 0.00000 0.00169 0.00169 2.81006 D9 0.09514 0.00001 0.00000 0.00004 0.00004 0.09518 D10 -1.73914 0.00000 0.00000 -0.00058 -0.00058 -1.73972 D11 0.57998 0.00000 0.00000 0.00095 0.00094 0.58093 D12 -2.98654 0.00000 0.00000 -0.00060 -0.00060 -2.98714 D13 -1.15116 0.00001 0.00000 -0.00115 -0.00115 -1.15230 D14 -2.81157 0.00000 0.00000 0.00128 0.00128 -2.81030 D15 -0.09491 0.00000 0.00000 -0.00027 -0.00027 -0.09518 D16 1.74047 0.00001 0.00000 -0.00082 -0.00081 1.73966 D17 -0.54220 -0.00001 0.00000 -0.00770 -0.00770 -0.54990 D18 1.56679 0.00000 0.00000 -0.00808 -0.00808 1.55871 D19 -2.71684 -0.00001 0.00000 -0.00799 -0.00798 -2.72482 D20 3.01201 -0.00001 0.00000 -0.00622 -0.00622 3.00579 D21 -1.16219 -0.00001 0.00000 -0.00660 -0.00660 -1.16879 D22 0.83737 -0.00001 0.00000 -0.00651 -0.00651 0.83086 D23 1.21981 0.00000 0.00000 -0.00584 -0.00584 1.21397 D24 -2.95438 0.00000 0.00000 -0.00622 -0.00622 -2.96061 D25 -0.95482 0.00000 0.00000 -0.00613 -0.00613 -0.96095 D26 1.00120 -0.00001 0.00000 -0.00436 -0.00436 0.99684 D27 -3.03573 0.00000 0.00000 -0.00381 -0.00381 -3.03954 D28 -0.99709 0.00002 0.00000 -0.00399 -0.00399 -1.00107 D29 -1.12309 -0.00001 0.00000 -0.00371 -0.00370 -1.12680 D30 1.12316 0.00000 0.00000 -0.00316 -0.00315 1.12001 D31 -3.12138 0.00003 0.00000 -0.00333 -0.00333 -3.12471 D32 3.11505 -0.00001 0.00000 -0.00408 -0.00408 3.11098 D33 -0.92188 0.00000 0.00000 -0.00353 -0.00353 -0.92541 D34 1.11676 0.00002 0.00000 -0.00370 -0.00370 1.11306 D35 -0.01107 0.00001 0.00000 0.01027 0.01027 -0.00080 D36 2.08538 0.00001 0.00000 0.01106 0.01106 2.09644 D37 -2.17899 0.00001 0.00000 0.01082 0.01082 -2.16817 D38 -2.10921 0.00001 0.00000 0.01102 0.01102 -2.09819 D39 -0.01276 0.00001 0.00000 0.01181 0.01181 -0.00095 D40 2.00606 0.00001 0.00000 0.01157 0.01157 2.01763 D41 2.15567 0.00001 0.00000 0.01080 0.01080 2.16646 D42 -2.03107 0.00000 0.00000 0.01159 0.01159 -2.01948 D43 -0.01226 0.00001 0.00000 0.01135 0.01135 -0.00091 D44 0.55890 0.00000 0.00000 -0.00781 -0.00781 0.55109 D45 -2.99866 -0.00001 0.00000 -0.00616 -0.00616 -3.00483 D46 -1.20681 -0.00001 0.00000 -0.00606 -0.00605 -1.21286 D47 -1.54908 0.00000 0.00000 -0.00834 -0.00834 -1.55743 D48 1.17654 -0.00001 0.00000 -0.00670 -0.00670 1.16984 D49 2.96839 -0.00002 0.00000 -0.00659 -0.00659 2.96181 D50 2.73416 0.00000 0.00000 -0.00809 -0.00809 2.72607 D51 -0.82340 -0.00001 0.00000 -0.00645 -0.00645 -0.82985 D52 0.96846 -0.00001 0.00000 -0.00634 -0.00634 0.96212 D53 -0.99189 -0.00001 0.00000 -0.00428 -0.00428 -0.99617 D54 3.04393 0.00000 0.00000 -0.00374 -0.00374 3.04018 D55 1.00541 0.00001 0.00000 -0.00372 -0.00372 1.00169 D56 1.13093 -0.00001 0.00000 -0.00359 -0.00360 1.12733 D57 -1.11644 0.00001 0.00000 -0.00306 -0.00306 -1.11950 D58 3.12822 0.00001 0.00000 -0.00303 -0.00304 3.12519 D59 -3.10615 -0.00001 0.00000 -0.00418 -0.00418 -3.11034 D60 0.92967 0.00000 0.00000 -0.00365 -0.00365 0.92602 D61 -1.10886 0.00001 0.00000 -0.00362 -0.00362 -1.11248 D62 2.37592 0.00003 0.00000 0.00170 0.00170 2.37762 D63 -1.78316 0.00006 0.00000 0.00157 0.00157 -1.78159 D64 0.30210 -0.00002 0.00000 0.00097 0.00097 0.30307 D65 -2.37853 0.00001 0.00000 0.00085 0.00085 -2.37768 D66 1.78122 0.00000 0.00000 0.00030 0.00030 1.78151 D67 -0.30391 0.00003 0.00000 0.00075 0.00075 -0.30316 D68 -0.00542 0.00001 0.00000 0.00504 0.00504 -0.00038 D69 1.76982 0.00001 0.00000 0.00271 0.00271 1.77253 D70 -1.92182 0.00000 0.00000 0.00370 0.00369 -1.91813 D71 -1.77630 0.00002 0.00000 0.00321 0.00321 -1.77309 D72 -0.00106 0.00001 0.00000 0.00088 0.00088 -0.00018 D73 2.59048 0.00000 0.00000 0.00187 0.00187 2.59235 D74 1.91331 0.00004 0.00000 0.00430 0.00431 1.91761 D75 -2.59464 0.00004 0.00000 0.00197 0.00197 -2.59266 D76 -0.00310 0.00003 0.00000 0.00296 0.00296 -0.00014 D77 2.16374 -0.00002 0.00000 -0.00192 -0.00192 2.16182 D78 0.19050 -0.00003 0.00000 -0.00219 -0.00219 0.18831 D79 -2.46931 0.00000 0.00000 -0.00136 -0.00136 -2.47067 D80 -2.15923 0.00001 0.00000 -0.00224 -0.00224 -2.16147 D81 -0.18577 0.00001 0.00000 -0.00231 -0.00231 -0.18809 D82 2.47238 0.00000 0.00000 -0.00147 -0.00147 2.47092 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.019588 0.001800 NO RMS Displacement 0.004142 0.001200 NO Predicted change in Energy=-1.240354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785791 0.707330 1.528284 2 6 0 0.785146 -0.704100 1.530189 3 6 0 1.107168 -1.366508 0.359902 4 6 0 2.114914 -0.780794 -0.607303 5 6 0 2.116206 0.776869 -0.608904 6 6 0 1.108662 1.366264 0.356276 7 1 0 0.969167 -2.445449 0.308849 8 1 0 0.318252 -1.242396 2.351151 9 1 0 0.319327 1.248270 2.347754 10 1 0 3.112077 -1.142382 -0.320749 11 1 0 1.942756 -1.174640 -1.618028 12 1 0 3.113704 1.137375 -0.322146 13 1 0 1.945618 1.168907 -1.620589 14 1 0 0.971781 2.445202 0.302292 15 6 0 -2.579076 0.001980 0.173144 16 6 0 -0.717097 -0.692622 -0.869740 17 6 0 -0.716202 0.690784 -0.871990 18 1 0 -2.878883 0.003959 1.224792 19 1 0 -0.389729 -1.348689 -1.664627 20 1 0 -0.387836 1.343811 -1.668965 21 1 0 -3.466986 0.001389 -0.483845 22 8 0 -1.779707 1.145057 -0.095641 23 8 0 -1.781086 -1.142925 -0.091771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411431 0.000000 3 C 2.401917 1.382771 0.000000 4 C 2.922638 2.518538 1.514628 0.000000 5 C 2.518414 2.922448 2.559455 1.557665 0.000000 6 C 1.382766 2.401903 2.732775 2.559470 1.514629 7 H 3.385361 2.134908 1.088928 2.218817 3.541370 8 H 2.167287 1.087075 2.145429 3.491922 4.008989 9 H 1.087077 2.167290 3.377768 4.009189 3.491821 10 H 3.500281 3.005440 2.129126 1.098723 2.181357 11 H 3.844432 3.387142 2.155742 1.098325 2.203816 12 H 3.004698 3.499193 3.280367 2.181345 1.098725 13 H 3.387279 3.844769 3.324706 2.203802 1.098317 14 H 2.134912 3.385360 3.814549 3.541351 2.218855 15 C 3.695437 3.695688 3.936500 4.822383 4.822626 16 C 3.157381 2.831347 2.300888 2.845512 3.202350 17 C 2.831532 3.157564 3.012422 3.201691 2.845902 18 H 3.743885 3.744292 4.302885 5.376841 5.376871 19 H 3.975392 3.464487 2.517883 2.777351 3.451414 20 H 3.464811 3.975476 3.700968 3.450338 2.777657 21 H 4.757429 4.757591 4.848292 5.637789 5.638177 22 O 3.067657 3.555443 3.853508 4.374789 3.946788 23 O 3.554839 3.067388 2.931895 3.946610 4.375148 6 7 8 9 10 6 C 0.000000 7 H 3.814559 0.000000 8 H 3.377777 2.458053 0.000000 9 H 2.145450 4.268839 2.490669 0.000000 10 H 3.281057 2.585815 3.867106 4.542640 0.000000 11 H 3.324121 2.505131 4.289287 4.922747 1.746792 12 H 2.129047 4.223011 4.541407 3.866420 2.279758 13 H 2.155793 4.211859 4.923152 4.289390 2.896941 14 H 1.088925 4.890656 4.268876 2.458101 4.223719 15 C 3.936269 4.312581 3.832322 3.831829 5.826037 16 C 3.012560 2.702769 3.427584 3.897884 3.894387 17 C 2.301095 3.751108 3.898194 3.427808 4.280197 18 H 4.302407 4.652530 3.611614 3.610804 6.292407 19 H 3.701377 2.635163 4.079093 4.831786 3.756489 20 H 2.518256 4.484607 4.832014 4.079613 4.499803 21 H 4.848220 5.127849 4.890013 4.889666 6.679736 22 O 2.931866 4.540006 4.011004 3.222853 5.404868 23 O 3.853235 3.069358 3.222573 4.010091 4.898517 11 12 13 14 15 11 H 0.000000 12 H 2.897558 0.000000 13 H 2.343550 1.746818 0.000000 14 H 4.211137 2.586149 2.504947 0.000000 15 C 5.003967 5.825991 5.005202 4.312145 0.000000 16 C 2.804834 4.280629 3.334534 3.751253 2.244335 17 C 3.332632 3.894863 2.806117 2.702999 2.244338 18 H 5.720045 6.291958 5.720936 4.651697 1.093550 19 H 2.339434 4.500756 3.434250 4.485095 3.161478 20 H 3.431741 3.757302 2.340500 2.635806 3.161551 21 H 5.651081 6.679977 5.652572 5.127658 1.104544 22 O 4.642777 4.898656 4.025430 3.069106 1.420514 23 O 4.024607 5.404795 4.644370 4.539627 1.420484 16 17 18 19 20 16 C 0.000000 17 C 1.383408 0.000000 18 H 3.089596 3.089564 0.000000 19 H 1.081406 2.212308 4.046515 0.000000 20 H 2.212291 1.081406 4.046523 2.692504 0.000000 21 H 2.862246 2.862295 1.807017 3.561807 3.561990 22 O 2.259520 1.392883 2.062482 3.257686 2.110014 23 O 1.392868 2.259471 2.062483 2.109997 3.257690 21 22 23 21 H 0.000000 22 O 2.074991 0.000000 23 O 2.074954 2.287985 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 -0.813800 -0.705525 1.466819 2 6 0 -0.814008 0.705906 1.466650 3 6 0 -1.102988 1.366404 0.286698 4 6 0 -2.082487 0.778663 -0.707908 5 6 0 -2.082852 -0.779002 -0.707238 6 6 0 -1.102834 -1.366370 0.287079 7 1 0 -0.964201 2.445353 0.237993 8 1 0 -0.370955 1.245687 2.299761 9 1 0 -0.370527 -1.244981 2.300024 10 1 0 -3.087600 1.140065 -0.450366 11 1 0 -1.881874 1.171133 -1.713910 12 1 0 -3.087899 -1.139692 -0.448432 13 1 0 -1.883338 -1.172416 -1.713080 14 1 0 -0.963863 -2.445303 0.238607 15 6 0 2.587849 -0.000118 0.206882 16 6 0 0.755893 0.691825 -0.889563 17 6 0 0.755844 -0.691583 -0.889789 18 1 0 2.857625 -0.000375 1.266634 19 1 0 0.450894 1.346529 -1.694410 20 1 0 0.450646 -1.345975 -1.694813 21 1 0 3.494085 0.000050 -0.424587 22 8 0 1.797094 -1.144072 -0.082835 23 8 0 1.797070 1.143913 -0.082316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535418 0.9990316 0.9273987 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 649.1483625640 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001218 0.000072 0.000320 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.490586501 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 -0.000002973 -0.000000535 0.000000335 2 6 -0.000000268 0.000000853 0.000004002 3 6 -0.000002652 -0.000004469 -0.000005037 4 6 0.000002172 0.000001927 -0.000001536 5 6 -0.000001828 -0.000001165 -0.000001784 6 6 -0.000000093 0.000000129 -0.000003214 7 1 0.000002823 -0.000000447 0.000002466 8 1 0.000001191 -0.000000153 -0.000000151 9 1 0.000000261 -0.000000388 -0.000000557 10 1 -0.000000861 0.000000678 -0.000000100 11 1 0.000000180 0.000000174 -0.000001127 12 1 -0.000000128 0.000000560 -0.000003077 13 1 -0.000002583 -0.000001203 -0.000000420 14 1 0.000000648 0.000000250 -0.000000475 15 6 -0.000002848 0.000010248 0.000016602 16 6 0.000010849 -0.000004063 -0.000002415 17 6 0.000013754 0.000009860 -0.000003261 18 1 0.000001551 -0.000002351 0.000005681 19 1 0.000000187 0.000002358 -0.000002449 20 1 -0.000000811 0.000000918 0.000000477 21 1 0.000003325 0.000002967 0.000003145 22 8 -0.000010480 -0.000005255 -0.000006229 23 8 -0.000011414 -0.000010894 -0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016602 RMS 0.000004632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014911 RMS 0.000002424 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 --- -0.03884 0.00057 0.00248 0.00316 0.00526 Eigenvalues --- 0.01346 0.01443 0.01497 0.01601 0.02299 Eigenvalues --- 0.02439 0.02553 0.02824 0.03211 0.03514 Eigenvalues --- 0.03622 0.04078 0.04362 0.04665 0.05177 Eigenvalues --- 0.05196 0.05467 0.07092 0.07209 0.07505 Eigenvalues --- 0.07519 0.07952 0.08525 0.09186 0.09513 Eigenvalues --- 0.09828 0.10171 0.10659 0.11075 0.11803 Eigenvalues --- 0.11868 0.12692 0.14572 0.18615 0.18957 Eigenvalues --- 0.23331 0.25509 0.25791 0.25892 0.28662 Eigenvalues --- 0.29297 0.29887 0.30413 0.31509 0.31911 Eigenvalues --- 0.31952 0.32749 0.33972 0.35260 0.35278 Eigenvalues --- 0.35973 0.36065 0.37421 0.38791 0.39121 Eigenvalues --- 0.41546 0.41598 0.43838 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56174 -0.56131 0.17630 -0.17334 -0.15492 D79 R21 D5 D11 D17 1 0.15268 0.12356 -0.11787 0.11763 -0.11221 RFO step: Lambda0=4.813101653D-10 Lambda=-5.53513792D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052488 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00001 0.00001 2.66723 R2 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 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 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34805 0.00000 0.00000 0.00016 0.00016 4.34821 R9 2.94356 0.00000 0.00000 0.00000 0.00000 2.94356 R10 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34844 -0.00001 0.00000 0.00005 0.00005 4.34849 R17 2.06651 0.00000 0.00000 0.00003 0.00003 2.06654 R18 2.08729 0.00000 0.00000 -0.00003 -0.00003 2.08726 R19 2.68438 0.00000 0.00000 -0.00003 -0.00003 2.68435 R20 2.68433 0.00001 0.00000 0.00010 0.00010 2.68443 R21 2.61426 0.00000 0.00000 -0.00002 -0.00002 2.61424 R22 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R23 2.63214 0.00001 0.00000 0.00001 0.00001 2.63215 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63217 0.00001 0.00000 -0.00004 -0.00004 2.63213 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A4 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A5 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A6 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A7 2.10615 0.00000 0.00000 -0.00008 -0.00008 2.10607 A8 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A9 1.69850 0.00000 0.00000 0.00006 0.00006 1.69855 A10 2.02366 0.00000 0.00000 0.00003 0.00003 2.02369 A11 1.64385 0.00000 0.00000 0.00007 0.00007 1.64392 A12 1.73621 0.00000 0.00000 -0.00002 -0.00002 1.73619 A13 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A14 1.88602 0.00000 0.00000 -0.00005 -0.00005 1.88598 A15 1.92270 0.00000 0.00000 0.00003 0.00003 1.92274 A16 1.90563 0.00000 0.00000 0.00000 0.00000 1.90563 A17 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A18 1.83822 0.00000 0.00000 0.00002 0.00002 1.83824 A19 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A20 1.90561 0.00000 0.00000 0.00000 0.00000 1.90562 A21 1.93667 0.00000 0.00000 0.00001 0.00001 1.93668 A22 1.88591 0.00000 0.00000 0.00004 0.00004 1.88595 A23 1.92278 0.00000 0.00000 -0.00003 -0.00003 1.92275 A24 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83824 A25 2.10598 0.00000 0.00000 0.00009 0.00009 2.10607 A26 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07696 A27 1.69850 0.00000 0.00000 -0.00003 -0.00003 1.69847 A28 2.02372 0.00000 0.00000 -0.00004 -0.00004 2.02368 A29 1.64403 0.00000 0.00000 -0.00010 -0.00010 1.64392 A30 1.73625 0.00000 0.00000 0.00004 0.00004 1.73629 A31 1.93010 0.00000 0.00000 -0.00004 -0.00004 1.93006 A32 1.91218 0.00000 0.00000 0.00005 0.00005 1.91222 A33 1.91221 0.00000 0.00000 -0.00003 -0.00003 1.91219 A34 1.91798 -0.00001 0.00000 -0.00004 -0.00004 1.91794 A35 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A36 1.87252 0.00000 0.00000 0.00007 0.00007 1.87259 A37 1.86841 0.00000 0.00000 -0.00001 -0.00001 1.86840 A38 1.54592 0.00000 0.00000 0.00009 0.00009 1.54601 A39 1.78490 0.00000 0.00000 -0.00006 -0.00006 1.78484 A40 2.22092 0.00000 0.00000 -0.00004 -0.00004 2.22088 A41 1.90148 0.00000 0.00000 0.00008 0.00008 1.90156 A42 2.03271 0.00000 0.00000 -0.00006 -0.00006 2.03265 A43 1.86836 0.00000 0.00000 0.00000 0.00000 1.86836 A44 1.54611 0.00000 0.00000 -0.00010 -0.00010 1.54601 A45 1.78469 0.00000 0.00000 0.00020 0.00020 1.78489 A46 2.22089 0.00000 0.00000 0.00002 0.00002 2.22092 A47 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A48 2.03272 0.00000 0.00000 -0.00007 -0.00007 2.03265 A49 1.84698 0.00001 0.00000 0.00021 0.00021 1.84719 A50 1.84702 0.00000 0.00000 0.00014 0.00014 1.84715 D1 -0.00021 0.00000 0.00000 0.00022 0.00022 0.00001 D2 -2.89311 0.00000 0.00000 0.00014 0.00014 -2.89298 D3 2.89283 0.00000 0.00000 0.00017 0.00017 2.89300 D4 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00001 D5 -0.58103 0.00000 0.00000 0.00006 0.00006 -0.58098 D6 2.98727 0.00000 0.00000 -0.00004 -0.00004 2.98723 D7 1.15237 0.00000 0.00000 -0.00007 -0.00007 1.15230 D8 2.81006 0.00000 0.00000 0.00011 0.00011 2.81017 D9 0.09518 0.00000 0.00000 0.00001 0.00001 0.09519 D10 -1.73972 0.00000 0.00000 -0.00002 -0.00002 -1.73974 D11 0.58093 0.00000 0.00000 0.00004 0.00004 0.58096 D12 -2.98714 0.00000 0.00000 -0.00007 -0.00007 -2.98721 D13 -1.15230 0.00000 0.00000 -0.00006 -0.00006 -1.15236 D14 -2.81030 0.00000 0.00000 0.00012 0.00012 -2.81018 D15 -0.09518 0.00000 0.00000 0.00002 0.00002 -0.09517 D16 1.73966 0.00000 0.00000 0.00003 0.00003 1.73968 D17 -0.54990 0.00000 0.00000 -0.00059 -0.00059 -0.55049 D18 1.55871 0.00000 0.00000 -0.00063 -0.00063 1.55808 D19 -2.72482 0.00000 0.00000 -0.00061 -0.00061 -2.72543 D20 3.00579 0.00000 0.00000 -0.00049 -0.00049 3.00530 D21 -1.16879 0.00000 0.00000 -0.00052 -0.00052 -1.16931 D22 0.83086 0.00000 0.00000 -0.00050 -0.00050 0.83036 D23 1.21397 0.00000 0.00000 -0.00050 -0.00050 1.21347 D24 -2.96061 0.00000 0.00000 -0.00053 -0.00053 -2.96114 D25 -0.96095 0.00000 0.00000 -0.00052 -0.00052 -0.96147 D26 0.99684 0.00000 0.00000 -0.00044 -0.00044 0.99640 D27 -3.03954 0.00000 0.00000 -0.00045 -0.00045 -3.03999 D28 -1.00107 0.00000 0.00000 -0.00050 -0.00050 -1.00157 D29 -1.12680 0.00000 0.00000 -0.00037 -0.00037 -1.12717 D30 1.12001 0.00000 0.00000 -0.00038 -0.00038 1.11963 D31 -3.12471 0.00000 0.00000 -0.00043 -0.00043 -3.12514 D32 3.11098 0.00000 0.00000 -0.00042 -0.00042 3.11056 D33 -0.92541 0.00000 0.00000 -0.00043 -0.00043 -0.92584 D34 1.11306 0.00000 0.00000 -0.00048 -0.00048 1.11258 D35 -0.00080 0.00000 0.00000 0.00082 0.00082 0.00001 D36 2.09644 0.00000 0.00000 0.00087 0.00087 2.09731 D37 -2.16817 0.00000 0.00000 0.00085 0.00085 -2.16733 D38 -2.09819 0.00000 0.00000 0.00087 0.00087 -2.09732 D39 -0.00095 0.00000 0.00000 0.00093 0.00093 -0.00002 D40 2.01763 0.00000 0.00000 0.00090 0.00090 2.01853 D41 2.16646 0.00000 0.00000 0.00086 0.00086 2.16732 D42 -2.01948 0.00000 0.00000 0.00091 0.00091 -2.01857 D43 -0.00091 0.00000 0.00000 0.00089 0.00089 -0.00002 D44 0.55109 0.00000 0.00000 -0.00061 -0.00061 0.55048 D45 -3.00483 0.00000 0.00000 -0.00051 -0.00051 -3.00534 D46 -1.21286 0.00000 0.00000 -0.00053 -0.00053 -1.21339 D47 -1.55743 0.00000 0.00000 -0.00064 -0.00064 -1.55807 D48 1.16984 0.00000 0.00000 -0.00054 -0.00054 1.16930 D49 2.96181 0.00000 0.00000 -0.00056 -0.00056 2.96125 D50 2.72607 0.00000 0.00000 -0.00062 -0.00062 2.72545 D51 -0.82985 0.00000 0.00000 -0.00052 -0.00052 -0.83036 D52 0.96212 0.00000 0.00000 -0.00054 -0.00054 0.96158 D53 -0.99617 0.00000 0.00000 -0.00043 -0.00043 -0.99660 D54 3.04018 0.00000 0.00000 -0.00042 -0.00042 3.03977 D55 1.00169 0.00000 0.00000 -0.00034 -0.00034 1.00135 D56 1.12733 0.00000 0.00000 -0.00037 -0.00037 1.12696 D57 -1.11950 0.00000 0.00000 -0.00035 -0.00035 -1.11986 D58 3.12519 0.00000 0.00000 -0.00028 -0.00028 3.12491 D59 -3.11034 0.00000 0.00000 -0.00042 -0.00042 -3.11076 D60 0.92602 0.00000 0.00000 -0.00041 -0.00041 0.92561 D61 -1.11248 0.00000 0.00000 -0.00033 -0.00033 -1.11281 D62 2.37762 0.00000 0.00000 -0.00124 -0.00124 2.37638 D63 -1.78159 0.00000 0.00000 -0.00129 -0.00129 -1.78288 D64 0.30307 -0.00001 0.00000 -0.00128 -0.00128 0.30180 D65 -2.37768 0.00000 0.00000 0.00134 0.00134 -2.37634 D66 1.78151 0.00000 0.00000 0.00142 0.00142 1.78293 D67 -0.30316 0.00001 0.00000 0.00142 0.00142 -0.30174 D68 -0.00038 0.00000 0.00000 0.00049 0.00049 0.00011 D69 1.77253 0.00000 0.00000 0.00037 0.00037 1.77289 D70 -1.91813 0.00000 0.00000 0.00026 0.00026 -1.91787 D71 -1.77309 0.00000 0.00000 0.00039 0.00039 -1.77270 D72 -0.00018 0.00000 0.00000 0.00027 0.00027 0.00009 D73 2.59235 0.00000 0.00000 0.00016 0.00016 2.59250 D74 1.91761 0.00000 0.00000 0.00045 0.00045 1.91807 D75 -2.59266 0.00000 0.00000 0.00033 0.00033 -2.59233 D76 -0.00014 0.00000 0.00000 0.00022 0.00022 0.00009 D77 2.16182 -0.00001 0.00000 -0.00102 -0.00102 2.16081 D78 0.18831 0.00000 0.00000 -0.00101 -0.00101 0.18730 D79 -2.47067 0.00000 0.00000 -0.00096 -0.00096 -2.47163 D80 -2.16147 0.00000 0.00000 0.00055 0.00055 -2.16092 D81 -0.18809 0.00000 0.00000 0.00065 0.00065 -0.18744 D82 2.47092 0.00000 0.00000 0.00058 0.00058 2.47150 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002524 0.001800 NO RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-2.743454D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785682 0.707393 1.528215 2 6 0 0.784731 -0.704042 1.530116 3 6 0 1.106906 -1.366512 0.359905 4 6 0 2.115075 -0.780931 -0.606942 5 6 0 2.116106 0.776732 -0.609045 6 6 0 1.108731 1.366269 0.356222 7 1 0 0.968749 -2.445430 0.308825 8 1 0 0.317583 -1.242247 2.350997 9 1 0 0.319267 1.248434 2.347648 10 1 0 3.112129 -1.142254 -0.319676 11 1 0 1.943571 -1.175119 -1.617640 12 1 0 3.113637 1.137499 -0.322732 13 1 0 1.945142 1.168428 -1.620802 14 1 0 0.972044 2.445233 0.302236 15 6 0 -2.578874 0.001768 0.173415 16 6 0 -0.716995 -0.692372 -0.870299 17 6 0 -0.716209 0.691025 -0.872111 18 1 0 -2.877547 0.003264 1.225403 19 1 0 -0.389327 -1.348128 -1.665316 20 1 0 -0.387873 1.344348 -1.668854 21 1 0 -3.467510 0.001478 -0.482568 22 8 0 -1.779845 1.144964 -0.095782 23 8 0 -1.781206 -1.143109 -0.092879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411436 0.000000 3 C 2.401919 1.382771 0.000000 4 C 2.922549 2.518480 1.514630 0.000000 5 C 2.518475 2.922543 2.559461 1.557664 0.000000 6 C 1.382768 2.401913 2.732783 2.559468 1.514628 7 H 3.385368 2.134911 1.088927 2.218840 3.541361 8 H 2.167298 1.087077 2.145441 3.491875 4.009090 9 H 1.087077 2.167297 3.377785 4.009095 3.491871 10 H 3.499751 3.005086 2.129094 1.098723 2.181353 11 H 3.844602 3.387210 2.155766 1.098321 2.203805 12 H 3.005058 3.499731 3.280706 2.181346 1.098724 13 H 3.387213 3.844604 3.324419 2.203812 1.098321 14 H 2.134911 3.385366 3.814565 3.541363 2.218830 15 C 3.695081 3.694948 3.935980 4.822316 4.822411 16 C 3.157570 2.831485 2.300973 2.845667 3.202028 17 C 2.831521 3.157487 3.012485 3.202052 2.845796 18 H 3.742558 3.742380 4.301306 5.375753 5.375874 19 H 3.975481 3.464685 2.518049 2.777391 3.450788 20 H 3.464707 3.975463 3.701214 3.450973 2.777643 21 H 4.757226 4.757122 4.848344 5.638518 5.638598 22 O 3.067697 3.555196 3.853374 4.375015 3.946830 23 O 3.555449 3.067723 2.931913 3.946700 4.375072 6 7 8 9 10 6 C 0.000000 7 H 3.814562 0.000000 8 H 3.377780 2.458074 0.000000 9 H 2.145441 4.268870 2.490684 0.000000 10 H 3.280721 2.585993 3.866779 4.542035 0.000000 11 H 3.324416 2.505042 4.289338 4.922954 1.746802 12 H 2.129075 4.223362 4.542018 3.866748 2.279755 13 H 2.155771 4.211505 4.922956 4.289343 2.897247 14 H 1.088927 4.890668 4.268870 2.458079 4.223364 15 C 3.936206 4.311930 3.831306 3.831538 5.825757 16 C 3.012579 2.702827 3.427748 3.898172 3.894582 17 C 2.301122 3.751138 3.898037 3.427792 4.280452 18 H 4.301589 4.650828 3.609310 3.609640 6.290922 19 H 3.701181 2.635465 4.079424 4.831988 3.756771 20 H 2.518182 4.484869 4.831909 4.079403 4.500388 21 H 4.848526 5.127772 4.889056 4.889243 6.680293 22 O 2.932091 4.539758 4.010575 3.222937 5.404897 23 O 3.853622 3.069146 3.222929 4.010939 4.898588 11 12 13 14 15 11 H 0.000000 12 H 2.897247 0.000000 13 H 2.343550 1.746804 0.000000 14 H 4.211501 2.585957 2.505040 0.000000 15 C 5.004543 5.825867 5.004701 4.312324 0.000000 16 C 2.805383 4.280420 3.333588 3.751301 2.244496 17 C 3.333577 3.894724 2.805573 2.703061 2.244487 18 H 5.719673 6.291065 5.719862 4.651323 1.093566 19 H 2.339791 4.500181 3.432897 4.484883 3.161845 20 H 3.433070 3.757048 2.340132 2.635625 3.161797 21 H 5.652661 6.680388 5.652801 5.128109 1.104530 22 O 4.643562 4.898748 4.025142 3.069530 1.420497 23 O 4.024909 5.404951 4.643643 4.540121 1.420538 16 17 18 19 20 16 C 0.000000 17 C 1.383399 0.000000 18 H 3.089314 3.089331 0.000000 19 H 1.081403 2.212277 4.046449 0.000000 20 H 2.212293 1.081404 4.046443 2.692478 0.000000 21 H 2.863058 2.863019 1.806992 3.563080 3.562967 22 O 2.259498 1.392864 2.062513 3.257680 2.109951 23 O 1.392871 2.259529 2.062522 2.109957 3.257685 21 22 23 21 H 0.000000 22 O 2.074940 0.000000 23 O 2.074983 2.288075 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 -0.813840 -0.705975 1.466645 2 6 0 -0.813689 0.705461 1.466868 3 6 0 -1.102738 1.366355 0.287154 4 6 0 -2.082639 0.779056 -0.707320 5 6 0 -2.082788 -0.778609 -0.707570 6 6 0 -1.103016 -1.366429 0.286719 7 1 0 -0.963751 2.445288 0.238729 8 1 0 -0.370405 1.244907 2.300076 9 1 0 -0.370678 -1.245777 2.299687 10 1 0 -3.087664 1.140161 -0.449017 11 1 0 -1.882614 1.172135 -1.713196 12 1 0 -3.087881 -1.139594 -0.449362 13 1 0 -1.882857 -1.171414 -1.713572 14 1 0 -0.964277 -2.445379 0.237952 15 6 0 2.587581 -0.000075 0.207412 16 6 0 0.755831 0.691775 -0.889766 17 6 0 0.755827 -0.691624 -0.889931 18 1 0 2.856157 -0.000149 1.267485 19 1 0 0.450605 1.346398 -1.694588 20 1 0 0.450673 -1.346080 -1.694916 21 1 0 3.494547 -0.000067 -0.422983 22 8 0 1.797150 -1.144040 -0.083062 23 8 0 1.797221 1.144035 -0.082883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534375 0.9990375 0.9274153 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 649.1444577456 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 -0.000009 0.000019 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.490586538 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 -0.000001847 -0.000000629 -0.000001200 2 6 0.000000879 -0.000000550 0.000000438 3 6 -0.000000153 -0.000001333 -0.000001423 4 6 -0.000000188 0.000001058 -0.000001735 5 6 -0.000000295 -0.000001343 -0.000001314 6 6 0.000000933 0.000001720 0.000001406 7 1 0.000002163 -0.000000330 0.000001006 8 1 0.000000888 0.000000284 -0.000000221 9 1 0.000000594 -0.000000063 -0.000000382 10 1 -0.000000175 0.000000390 -0.000000883 11 1 -0.000000575 0.000000349 -0.000001126 12 1 -0.000000128 0.000000046 -0.000002185 13 1 -0.000001747 -0.000000753 -0.000001163 14 1 -0.000000484 0.000000059 0.000000014 15 6 0.000000970 -0.000013428 0.000002618 16 6 -0.000002759 -0.000003119 0.000000636 17 6 -0.000001710 -0.000000671 -0.000000935 18 1 0.000001117 0.000001559 0.000002536 19 1 -0.000002784 0.000000135 -0.000000882 20 1 0.000001425 -0.000000782 0.000001053 21 1 -0.000000631 -0.000002834 0.000002874 22 8 0.000005971 0.000010194 0.000001481 23 8 -0.000001461 0.000010040 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013428 RMS 0.000002793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009054 RMS 0.000001405 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 --- -0.03876 0.00061 0.00207 0.00288 0.00531 Eigenvalues --- 0.01346 0.01440 0.01496 0.01601 0.02296 Eigenvalues --- 0.02443 0.02551 0.02805 0.03210 0.03490 Eigenvalues --- 0.03619 0.04078 0.04362 0.04657 0.05169 Eigenvalues --- 0.05196 0.05464 0.06980 0.07208 0.07497 Eigenvalues --- 0.07510 0.07953 0.08524 0.09175 0.09506 Eigenvalues --- 0.09849 0.10187 0.10658 0.11092 0.11803 Eigenvalues --- 0.11868 0.12699 0.14572 0.18616 0.18946 Eigenvalues --- 0.23345 0.25502 0.25798 0.25892 0.28661 Eigenvalues --- 0.29311 0.29887 0.30412 0.31509 0.31912 Eigenvalues --- 0.31944 0.32749 0.33975 0.35260 0.35278 Eigenvalues --- 0.35973 0.36065 0.37462 0.38791 0.39132 Eigenvalues --- 0.41547 0.41598 0.43838 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56298 -0.55999 0.17743 -0.17162 -0.15737 D79 R21 D5 D11 D69 1 0.15236 0.12338 -0.11854 0.11703 0.11327 RFO step: Lambda0=1.228709148D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017859 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34821 0.00000 0.00000 -0.00002 -0.00002 4.34819 R9 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34849 0.00000 0.00000 -0.00002 -0.00002 4.34847 R17 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R18 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R19 2.68435 0.00001 0.00000 0.00009 0.00009 2.68444 R20 2.68443 -0.00001 0.00000 -0.00008 -0.00008 2.68435 R21 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63215 0.00000 0.00000 -0.00002 -0.00002 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R25 2.63213 0.00000 0.00000 -0.00003 -0.00003 2.63210 A1 2.06893 0.00000 0.00000 0.00002 0.00002 2.06895 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09668 0.00000 0.00000 -0.00001 -0.00001 2.09667 A4 2.06894 0.00000 0.00000 -0.00002 -0.00002 2.06892 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A7 2.10607 0.00000 0.00000 -0.00002 -0.00002 2.10604 A8 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A9 1.69855 0.00000 0.00000 -0.00004 -0.00004 1.69852 A10 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A11 1.64392 0.00000 0.00000 0.00007 0.00007 1.64399 A12 1.73619 0.00000 0.00000 0.00005 0.00005 1.73624 A13 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A14 1.88598 0.00000 0.00000 -0.00003 -0.00003 1.88595 A15 1.92274 0.00000 0.00000 0.00001 0.00001 1.92275 A16 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A17 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A18 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A19 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A20 1.90562 0.00000 0.00000 0.00001 0.00001 1.90563 A21 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A22 1.88595 0.00000 0.00000 0.00004 0.00004 1.88599 A23 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92273 A24 1.83824 0.00000 0.00000 -0.00001 -0.00001 1.83824 A25 2.10607 0.00000 0.00000 0.00003 0.00003 2.10609 A26 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A27 1.69847 0.00000 0.00000 0.00001 0.00001 1.69848 A28 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A29 1.64392 0.00000 0.00000 -0.00005 -0.00005 1.64387 A30 1.73629 0.00000 0.00000 -0.00002 -0.00002 1.73628 A31 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93004 A32 1.91222 0.00000 0.00000 -0.00005 -0.00005 1.91217 A33 1.91219 0.00000 0.00000 0.00004 0.00004 1.91222 A34 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A35 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A36 1.87259 0.00000 0.00000 0.00002 0.00002 1.87261 A37 1.86840 0.00000 0.00000 0.00002 0.00002 1.86842 A38 1.54601 0.00000 0.00000 0.00007 0.00007 1.54608 A39 1.78484 0.00000 0.00000 0.00000 0.00000 1.78484 A40 2.22088 0.00000 0.00000 0.00000 0.00000 2.22088 A41 1.90156 0.00000 0.00000 -0.00003 -0.00003 1.90154 A42 2.03265 0.00000 0.00000 -0.00002 -0.00002 2.03262 A43 1.86836 0.00000 0.00000 -0.00002 -0.00002 1.86834 A44 1.54601 0.00000 0.00000 0.00000 0.00000 1.54601 A45 1.78489 0.00000 0.00000 -0.00003 -0.00002 1.78486 A46 2.22092 0.00000 0.00000 -0.00003 -0.00003 2.22089 A47 1.90153 0.00000 0.00000 0.00005 0.00005 1.90159 A48 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A49 1.84719 0.00000 0.00000 0.00001 0.00001 1.84720 A50 1.84715 0.00000 0.00000 0.00009 0.00009 1.84724 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.89298 0.00000 0.00000 0.00001 0.00001 -2.89297 D3 2.89300 0.00000 0.00000 0.00000 0.00000 2.89299 D4 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D5 -0.58098 0.00000 0.00000 0.00006 0.00006 -0.58092 D6 2.98723 0.00000 0.00000 -0.00001 -0.00001 2.98722 D7 1.15230 0.00000 0.00000 0.00001 0.00001 1.15231 D8 2.81017 0.00000 0.00000 0.00005 0.00005 2.81022 D9 0.09519 0.00000 0.00000 -0.00002 -0.00002 0.09517 D10 -1.73974 0.00000 0.00000 -0.00001 -0.00001 -1.73974 D11 0.58096 0.00000 0.00000 0.00005 0.00005 0.58102 D12 -2.98721 0.00000 0.00000 -0.00004 -0.00004 -2.98726 D13 -1.15236 0.00000 0.00000 -0.00001 -0.00001 -1.15237 D14 -2.81018 0.00000 0.00000 0.00003 0.00003 -2.81015 D15 -0.09517 0.00000 0.00000 -0.00007 -0.00007 -0.09523 D16 1.73968 0.00000 0.00000 -0.00003 -0.00003 1.73965 D17 -0.55049 0.00000 0.00000 -0.00015 -0.00015 -0.55064 D18 1.55808 0.00000 0.00000 -0.00017 -0.00017 1.55791 D19 -2.72543 0.00000 0.00000 -0.00017 -0.00017 -2.72560 D20 3.00530 0.00000 0.00000 -0.00006 -0.00006 3.00524 D21 -1.16931 0.00000 0.00000 -0.00008 -0.00008 -1.16939 D22 0.83036 0.00000 0.00000 -0.00008 -0.00008 0.83028 D23 1.21347 0.00000 0.00000 -0.00015 -0.00015 1.21332 D24 -2.96114 0.00000 0.00000 -0.00017 -0.00017 -2.96131 D25 -0.96147 0.00000 0.00000 -0.00017 -0.00017 -0.96164 D26 0.99640 0.00000 0.00000 0.00012 0.00012 0.99653 D27 -3.03999 0.00000 0.00000 0.00015 0.00015 -3.03983 D28 -1.00157 0.00000 0.00000 0.00015 0.00015 -1.00142 D29 -1.12717 0.00000 0.00000 0.00014 0.00014 -1.12703 D30 1.11963 0.00000 0.00000 0.00017 0.00017 1.11980 D31 -3.12514 0.00000 0.00000 0.00016 0.00016 -3.12498 D32 3.11056 0.00000 0.00000 0.00013 0.00013 3.11068 D33 -0.92584 0.00000 0.00000 0.00016 0.00016 -0.92568 D34 1.11258 0.00000 0.00000 0.00015 0.00015 1.11273 D35 0.00001 0.00000 0.00000 0.00018 0.00018 0.00019 D36 2.09731 0.00000 0.00000 0.00023 0.00023 2.09753 D37 -2.16733 0.00000 0.00000 0.00022 0.00022 -2.16711 D38 -2.09732 0.00000 0.00000 0.00021 0.00021 -2.09710 D39 -0.00002 0.00000 0.00000 0.00026 0.00026 0.00024 D40 2.01853 0.00000 0.00000 0.00025 0.00025 2.01878 D41 2.16732 0.00000 0.00000 0.00021 0.00021 2.16753 D42 -2.01857 0.00000 0.00000 0.00025 0.00025 -2.01832 D43 -0.00002 0.00000 0.00000 0.00025 0.00025 0.00023 D44 0.55048 0.00000 0.00000 -0.00015 -0.00015 0.55033 D45 -3.00534 0.00000 0.00000 -0.00009 -0.00009 -3.00543 D46 -1.21339 0.00000 0.00000 -0.00014 -0.00014 -1.21353 D47 -1.55807 0.00000 0.00000 -0.00018 -0.00018 -1.55825 D48 1.16930 0.00000 0.00000 -0.00012 -0.00012 1.16918 D49 2.96125 0.00000 0.00000 -0.00017 -0.00017 2.96108 D50 2.72545 0.00000 0.00000 -0.00019 -0.00019 2.72526 D51 -0.83036 0.00000 0.00000 -0.00013 -0.00013 -0.83049 D52 0.96158 0.00000 0.00000 -0.00017 -0.00017 0.96141 D53 -0.99660 0.00000 0.00000 0.00011 0.00011 -0.99648 D54 3.03977 0.00000 0.00000 0.00015 0.00015 3.03991 D55 1.00135 0.00000 0.00000 0.00015 0.00015 1.00150 D56 1.12696 0.00000 0.00000 0.00013 0.00013 1.12709 D57 -1.11986 0.00000 0.00000 0.00016 0.00016 -1.11969 D58 3.12491 0.00000 0.00000 0.00017 0.00017 3.12508 D59 -3.11076 0.00000 0.00000 0.00013 0.00013 -3.11063 D60 0.92561 0.00000 0.00000 0.00016 0.00016 0.92577 D61 -1.11281 0.00000 0.00000 0.00017 0.00017 -1.11264 D62 2.37638 0.00000 0.00000 -0.00043 -0.00043 2.37595 D63 -1.78288 0.00000 0.00000 -0.00048 -0.00048 -1.78336 D64 0.30180 0.00000 0.00000 -0.00046 -0.00046 0.30134 D65 -2.37634 0.00000 0.00000 0.00041 0.00041 -2.37594 D66 1.78293 0.00000 0.00000 0.00041 0.00041 1.78334 D67 -0.30174 0.00000 0.00000 0.00038 0.00038 -0.30136 D68 0.00011 0.00000 0.00000 -0.00012 -0.00012 -0.00001 D69 1.77289 0.00000 0.00000 -0.00015 -0.00015 1.77275 D70 -1.91787 0.00000 0.00000 -0.00011 -0.00011 -1.91798 D71 -1.77270 0.00000 0.00000 -0.00023 -0.00023 -1.77293 D72 0.00009 0.00000 0.00000 -0.00025 -0.00025 -0.00017 D73 2.59250 0.00000 0.00000 -0.00022 -0.00022 2.59229 D74 1.91807 0.00000 0.00000 -0.00012 -0.00012 1.91794 D75 -2.59233 0.00000 0.00000 -0.00015 -0.00015 -2.59248 D76 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00002 D77 2.16081 0.00000 0.00000 -0.00015 -0.00015 2.16066 D78 0.18730 0.00000 0.00000 -0.00016 -0.00016 0.18713 D79 -2.47163 0.00000 0.00000 -0.00008 -0.00008 -2.47171 D80 -2.16092 0.00000 0.00000 0.00036 0.00036 -2.16055 D81 -0.18744 0.00000 0.00000 0.00035 0.00035 -0.18709 D82 2.47150 0.00000 0.00000 0.00038 0.00038 2.47187 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000985 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-4.498859D-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(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,16) 2.301 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3011 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.762 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.1312 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5413 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7621 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1309 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6688 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.0008 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.32 -DE/DX = 0.0 ! ! A10 A(4,3,7) 115.9489 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1897 -DE/DX = 0.0 ! ! A12 A(7,3,16) 99.4762 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.825 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0586 -DE/DX = 0.0 ! ! A15 A(3,4,11) 110.1646 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1844 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.9628 -DE/DX = 0.0 ! ! A18 A(10,4,11) 105.3236 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8256 -DE/DX = 0.0 ! ! A20 A(4,5,12) 109.1838 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9634 -DE/DX = 0.0 ! ! A22 A(6,5,12) 108.0572 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.1652 -DE/DX = 0.0 ! ! A24 A(12,5,13) 105.3237 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6687 -DE/DX = 0.0 ! ! A26 A(1,6,14) 119.001 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.3153 -DE/DX = 0.0 ! ! A28 A(5,6,14) 115.9482 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.1899 -DE/DX = 0.0 ! ! A30 A(14,6,17) 99.4823 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5844 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5623 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5602 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8899 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8905 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2914 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.0514 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.5798 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.2637 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2473 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9515 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4621 -DE/DX = 0.0 ! ! A43 A(6,17,16) 107.0492 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.5797 -DE/DX = 0.0 ! ! A45 A(6,17,22) 102.2665 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2491 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9497 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4622 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8361 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.834 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.7553 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 165.7565 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.2875 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 171.1556 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 66.0221 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 161.0109 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) 5.454 -DE/DX = 0.0 ! ! D10 D(9,1,6,17) -99.6795 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.2868 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -171.1546 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -66.0255 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -161.0112 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -5.4526 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 99.6766 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.5408 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.2716 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -156.1558 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) 172.191 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -66.9967 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 47.576 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 69.5269 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.6608 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -55.0881 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 57.0898 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -174.1784 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -57.3857 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -64.5821 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 64.1498 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -179.0575 -DE/DX = 0.0 ! ! D32 D(7,3,16,17) 178.2217 -DE/DX = 0.0 ! ! D33 D(7,3,16,19) -53.0464 -DE/DX = 0.0 ! ! D34 D(7,3,16,23) 63.7462 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0006 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) 120.1669 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -124.1787 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.1675 -DE/DX = 0.0 ! ! D39 D(10,4,5,12) -0.0012 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6532 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 124.1782 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -115.6555 -DE/DX = 0.0 ! ! D43 D(11,4,5,13) -0.0011 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.5402 -DE/DX = 0.0 ! ! D45 D(4,5,6,14) -172.1931 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -69.5221 -DE/DX = 0.0 ! ! D47 D(12,5,6,1) -89.2708 -DE/DX = 0.0 ! ! D48 D(12,5,6,14) 66.9959 -DE/DX = 0.0 ! ! D49 D(12,5,6,17) 169.667 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 156.1568 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) -47.5764 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) 55.0946 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -57.1009 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 174.1659 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 57.373 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 64.5702 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -64.163 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 179.0441 -DE/DX = 0.0 ! ! D59 D(14,6,17,16) -178.2332 -DE/DX = 0.0 ! ! D60 D(14,6,17,20) 53.0336 -DE/DX = 0.0 ! ! D61 D(14,6,17,22) -63.7593 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1563 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1515 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2916 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1544 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1543 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2884 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0062 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 101.5794 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -109.8861 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -101.5683 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0049 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5395 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 109.8971 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5297 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0049 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 123.8052 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7314 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.6138 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -123.8114 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7395 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 141.6063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785682 0.707393 1.528215 2 6 0 0.784731 -0.704042 1.530116 3 6 0 1.106906 -1.366512 0.359905 4 6 0 2.115075 -0.780931 -0.606942 5 6 0 2.116106 0.776732 -0.609045 6 6 0 1.108731 1.366269 0.356222 7 1 0 0.968749 -2.445430 0.308825 8 1 0 0.317583 -1.242247 2.350997 9 1 0 0.319267 1.248434 2.347648 10 1 0 3.112129 -1.142254 -0.319676 11 1 0 1.943571 -1.175119 -1.617640 12 1 0 3.113637 1.137499 -0.322732 13 1 0 1.945142 1.168428 -1.620802 14 1 0 0.972044 2.445233 0.302236 15 6 0 -2.578874 0.001768 0.173415 16 6 0 -0.716995 -0.692372 -0.870299 17 6 0 -0.716209 0.691025 -0.872111 18 1 0 -2.877547 0.003264 1.225403 19 1 0 -0.389327 -1.348128 -1.665316 20 1 0 -0.387873 1.344348 -1.668854 21 1 0 -3.467510 0.001478 -0.482568 22 8 0 -1.779845 1.144964 -0.095782 23 8 0 -1.781206 -1.143109 -0.092879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411436 0.000000 3 C 2.401919 1.382771 0.000000 4 C 2.922549 2.518480 1.514630 0.000000 5 C 2.518475 2.922543 2.559461 1.557664 0.000000 6 C 1.382768 2.401913 2.732783 2.559468 1.514628 7 H 3.385368 2.134911 1.088927 2.218840 3.541361 8 H 2.167298 1.087077 2.145441 3.491875 4.009090 9 H 1.087077 2.167297 3.377785 4.009095 3.491871 10 H 3.499751 3.005086 2.129094 1.098723 2.181353 11 H 3.844602 3.387210 2.155766 1.098321 2.203805 12 H 3.005058 3.499731 3.280706 2.181346 1.098724 13 H 3.387213 3.844604 3.324419 2.203812 1.098321 14 H 2.134911 3.385366 3.814565 3.541363 2.218830 15 C 3.695081 3.694948 3.935980 4.822316 4.822411 16 C 3.157570 2.831485 2.300973 2.845667 3.202028 17 C 2.831521 3.157487 3.012485 3.202052 2.845796 18 H 3.742558 3.742380 4.301306 5.375753 5.375874 19 H 3.975481 3.464685 2.518049 2.777391 3.450788 20 H 3.464707 3.975463 3.701214 3.450973 2.777643 21 H 4.757226 4.757122 4.848344 5.638518 5.638598 22 O 3.067697 3.555196 3.853374 4.375015 3.946830 23 O 3.555449 3.067723 2.931913 3.946700 4.375072 6 7 8 9 10 6 C 0.000000 7 H 3.814562 0.000000 8 H 3.377780 2.458074 0.000000 9 H 2.145441 4.268870 2.490684 0.000000 10 H 3.280721 2.585993 3.866779 4.542035 0.000000 11 H 3.324416 2.505042 4.289338 4.922954 1.746802 12 H 2.129075 4.223362 4.542018 3.866748 2.279755 13 H 2.155771 4.211505 4.922956 4.289343 2.897247 14 H 1.088927 4.890668 4.268870 2.458079 4.223364 15 C 3.936206 4.311930 3.831306 3.831538 5.825757 16 C 3.012579 2.702827 3.427748 3.898172 3.894582 17 C 2.301122 3.751138 3.898037 3.427792 4.280452 18 H 4.301589 4.650828 3.609310 3.609640 6.290922 19 H 3.701181 2.635465 4.079424 4.831988 3.756771 20 H 2.518182 4.484869 4.831909 4.079403 4.500388 21 H 4.848526 5.127772 4.889056 4.889243 6.680293 22 O 2.932091 4.539758 4.010575 3.222937 5.404897 23 O 3.853622 3.069146 3.222929 4.010939 4.898588 11 12 13 14 15 11 H 0.000000 12 H 2.897247 0.000000 13 H 2.343550 1.746804 0.000000 14 H 4.211501 2.585957 2.505040 0.000000 15 C 5.004543 5.825867 5.004701 4.312324 0.000000 16 C 2.805383 4.280420 3.333588 3.751301 2.244496 17 C 3.333577 3.894724 2.805573 2.703061 2.244487 18 H 5.719673 6.291065 5.719862 4.651323 1.093566 19 H 2.339791 4.500181 3.432897 4.484883 3.161845 20 H 3.433070 3.757048 2.340132 2.635625 3.161797 21 H 5.652661 6.680388 5.652801 5.128109 1.104530 22 O 4.643562 4.898748 4.025142 3.069530 1.420497 23 O 4.024909 5.404951 4.643643 4.540121 1.420538 16 17 18 19 20 16 C 0.000000 17 C 1.383399 0.000000 18 H 3.089314 3.089331 0.000000 19 H 1.081403 2.212277 4.046449 0.000000 20 H 2.212293 1.081404 4.046443 2.692478 0.000000 21 H 2.863058 2.863019 1.806992 3.563080 3.562967 22 O 2.259498 1.392864 2.062513 3.257680 2.109951 23 O 1.392871 2.259529 2.062522 2.109957 3.257685 21 22 23 21 H 0.000000 22 O 2.074940 0.000000 23 O 2.074983 2.288075 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 -0.813840 -0.705975 1.466645 2 6 0 -0.813689 0.705461 1.466868 3 6 0 -1.102738 1.366355 0.287154 4 6 0 -2.082639 0.779056 -0.707320 5 6 0 -2.082788 -0.778609 -0.707570 6 6 0 -1.103016 -1.366429 0.286719 7 1 0 -0.963751 2.445288 0.238729 8 1 0 -0.370405 1.244907 2.300076 9 1 0 -0.370678 -1.245777 2.299687 10 1 0 -3.087664 1.140161 -0.449017 11 1 0 -1.882614 1.172135 -1.713196 12 1 0 -3.087881 -1.139594 -0.449362 13 1 0 -1.882857 -1.171414 -1.713572 14 1 0 -0.964277 -2.445379 0.237952 15 6 0 2.587581 -0.000075 0.207412 16 6 0 0.755831 0.691775 -0.889766 17 6 0 0.755827 -0.691624 -0.889931 18 1 0 2.856157 -0.000149 1.267485 19 1 0 0.450605 1.346398 -1.694588 20 1 0 0.450673 -1.346080 -1.694916 21 1 0 3.494547 -0.000067 -0.422983 22 8 0 1.797150 -1.144040 -0.083062 23 8 0 1.797221 1.144035 -0.082883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534375 0.9990375 0.9274153 ********************************************************************** 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 -- -19.16815 -19.16814 -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 -1.00640 -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 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85913 0.86660 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07614 1.12040 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25153 1.28994 Alpha virt. eigenvalues -- 1.31430 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56391 1.58415 Alpha virt. eigenvalues -- 1.62898 1.64404 1.67981 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02323 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11355 2.18119 2.18368 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27827 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76755 2.80345 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01184 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28838 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 2 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 3 2PX 0.00007 0.00002 -0.00004 -0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 0.00002 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00093 0.00026 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175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61890 178 2PY 0.00000 0.00000 0.66749 179 2PZ 0.00000 0.00000 0.00000 0.74390 180 3S 0.45392 0.00000 0.00000 0.00000 0.76072 181 3PX 0.00000 0.18661 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24768 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23554 182 3PY 0.00000 0.27450 183 3PZ 0.00000 0.00000 0.33564 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60695 4 2PY 0.74878 5 2PZ 0.72130 6 3S 0.49775 7 3PX 0.40282 8 3PY 0.20003 9 3PZ 0.21530 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 0.70788 18 2PX 0.60695 19 2PY 0.74878 20 2PZ 0.72129 21 3S 0.49775 22 3PX 0.40282 23 3PY 0.20001 24 3PZ 0.21533 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 0.60226 34 2PY 0.72574 35 2PZ 0.69717 36 3S 0.58679 37 3PX 0.33971 38 3PY 0.24544 39 3PZ 0.24617 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 1.99218 47 2S 0.68146 48 2PX 0.70887 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58577 52 3PX 0.31162 53 3PY 0.27243 54 3PZ 0.30474 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00536 60 4YZ 0.00752 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70886 64 2PY 0.68425 65 2PZ 0.71024 66 3S 0.58576 67 3PX 0.31163 68 3PY 0.27241 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00535 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60224 79 2PY 0.72573 80 2PZ 0.69720 81 3S 0.58678 82 3PX 0.33974 83 3PY 0.24542 84 3PZ 0.24616 85 4XX -0.01607 86 4YY 0.01166 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53316 92 2S 0.34211 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53326 96 2S 0.34344 97 10 H 1S 0.52925 98 2S 0.32172 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.53316 106 2S 0.34212 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67629 110 2PY 0.53364 111 2PZ 0.77484 112 3S 0.44897 113 3PX 0.18877 114 3PY 0.10122 115 3PZ 0.28847 116 4XX 0.00761 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01634 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60645 125 2PY 0.75458 126 2PZ 0.64390 127 3S 0.48907 128 3PX 0.27373 129 3PY 0.17608 130 3PZ 0.24779 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60645 140 2PY 0.75456 141 2PZ 0.64392 142 3S 0.48907 143 3PX 0.27376 144 3PY 0.17607 145 3PZ 0.24777 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00146 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54104 153 2S 0.30637 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33335 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90460 163 2PY 0.96626 164 2PZ 1.04402 165 3S 1.01130 166 3PX 0.48631 167 3PY 0.56110 168 3PZ 0.60066 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90459 178 2PY 0.96624 179 2PZ 1.04404 180 3S 1.01132 181 3PX 0.48631 182 3PY 0.56109 183 3PZ 0.60068 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863722 0.513836 -0.040451 -0.030117 -0.024797 0.567567 2 C 0.513836 4.863738 0.567562 -0.024796 -0.030118 -0.040453 3 C -0.040451 0.567562 4.996756 0.371237 -0.035090 -0.023077 4 C -0.030117 -0.024796 0.371237 5.075089 0.329145 -0.035091 5 C -0.024797 -0.030118 -0.035090 0.329145 5.075077 0.371242 6 C 0.567567 -0.040453 -0.023077 -0.035091 0.371242 4.996736 7 H 0.007059 -0.038390 0.361728 -0.053191 0.005215 0.000197 8 H -0.050069 0.366954 -0.049076 0.005622 -0.000116 0.005863 9 H 0.366953 -0.050069 0.005863 -0.000116 0.005622 -0.049076 10 H 0.001827 -0.005806 -0.034288 0.368642 -0.035153 0.002205 11 H 0.000899 0.003490 -0.037710 0.356910 -0.028744 0.001629 12 H -0.005807 0.001827 0.002205 -0.035154 0.368645 -0.034292 13 H 0.003489 0.000899 0.001629 -0.028743 0.356910 -0.037706 14 H -0.038391 0.007059 0.000197 0.005215 -0.053192 0.361728 15 C 0.002093 0.002094 0.001062 0.000003 0.000003 0.001062 16 C -0.027134 -0.014279 0.108677 -0.016335 -0.008676 -0.005094 17 C -0.014274 -0.027138 -0.005098 -0.008677 -0.016326 0.108669 18 H -0.000026 -0.000026 0.000223 -0.000003 -0.000003 0.000223 19 H 0.001155 -0.000241 -0.025391 -0.002067 0.000177 0.001566 20 H -0.000242 0.001155 0.001567 0.000178 -0.002066 -0.025383 21 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 22 O 0.001626 0.002495 -0.000063 0.000172 0.000367 -0.020436 23 O 0.002493 0.001624 -0.020445 0.000367 0.000172 -0.000063 7 8 9 10 11 12 1 C 0.007059 -0.050069 0.366953 0.001827 0.000899 -0.005807 2 C -0.038390 0.366954 -0.050069 -0.005806 0.003490 0.001827 3 C 0.361728 -0.049076 0.005863 -0.034288 -0.037710 0.002205 4 C -0.053191 0.005622 -0.000116 0.368642 0.356910 -0.035154 5 C 0.005215 -0.000116 0.005622 -0.035153 -0.028744 0.368645 6 C 0.000197 0.005863 -0.049076 0.002205 0.001629 -0.034292 7 H 0.610151 -0.007911 -0.000146 -0.000542 -0.001211 -0.000109 8 H -0.007911 0.612030 -0.007056 -0.000064 -0.000185 -0.000002 9 H -0.000146 -0.007056 0.612030 -0.000002 0.000016 -0.000064 10 H -0.000542 -0.000064 -0.000002 0.601470 -0.043449 -0.010679 11 H -0.001211 -0.000185 0.000016 -0.043449 0.625247 0.004711 12 H -0.000109 -0.000002 -0.000064 -0.010679 0.004711 0.601471 13 H -0.000165 0.000016 -0.000185 0.004711 -0.011486 -0.043449 14 H -0.000003 -0.000146 -0.007911 -0.000109 -0.000165 -0.000542 15 C -0.000074 0.000109 0.000109 0.000000 -0.000011 0.000000 16 C -0.008928 0.000046 0.000247 0.002107 -0.005290 0.000388 17 C 0.000945 0.000247 0.000047 0.000388 0.000463 0.002106 18 H 0.000003 0.000087 0.000087 0.000000 -0.000001 0.000000 19 H 0.000006 -0.000105 0.000012 -0.000275 0.007915 0.000014 20 H -0.000045 0.000012 -0.000105 0.000014 -0.000511 -0.000275 21 H 0.000000 0.000002 0.000002 0.000000 0.000001 0.000000 22 O -0.000014 -0.000013 0.000455 -0.000001 -0.000004 -0.000024 23 O 0.000695 0.000455 -0.000013 -0.000024 0.000142 -0.000001 13 14 15 16 17 18 1 C 0.003489 -0.038391 0.002093 -0.027134 -0.014274 -0.000026 2 C 0.000899 0.007059 0.002094 -0.014279 -0.027138 -0.000026 3 C 0.001629 0.000197 0.001062 0.108677 -0.005098 0.000223 4 C -0.028743 0.005215 0.000003 -0.016335 -0.008677 -0.000003 5 C 0.356910 -0.053192 0.000003 -0.008676 -0.016326 -0.000003 6 C -0.037706 0.361728 0.001062 -0.005094 0.108669 0.000223 7 H -0.000165 -0.000003 -0.000074 -0.008928 0.000945 0.000003 8 H 0.000016 -0.000146 0.000109 0.000046 0.000247 0.000087 9 H -0.000185 -0.007911 0.000109 0.000247 0.000047 0.000087 10 H 0.004711 -0.000109 0.000000 0.002107 0.000388 0.000000 11 H -0.011486 -0.000165 -0.000011 -0.005290 0.000463 -0.000001 12 H -0.043449 -0.000542 0.000000 0.000388 0.002106 0.000000 13 H 0.625242 -0.001212 -0.000011 0.000464 -0.005287 -0.000001 14 H -0.001212 0.610157 -0.000074 0.000944 -0.008923 0.000003 15 C -0.000011 -0.000074 4.653414 -0.062515 -0.062520 0.370050 16 C 0.000464 0.000944 -0.062515 4.925854 0.511383 0.005086 17 C -0.005287 -0.008923 -0.062520 0.511383 4.925834 0.005088 18 H -0.000001 0.000003 0.370050 0.005086 0.005088 0.603041 19 H -0.000511 -0.000045 0.005511 0.363406 -0.045552 -0.000316 20 H 0.007911 0.000007 0.005511 -0.045553 0.363412 -0.000316 21 H 0.000001 0.000000 0.344919 0.005053 0.005053 -0.067637 22 O 0.000142 0.000694 0.265681 -0.040900 0.232652 -0.034074 23 O -0.000004 -0.000014 0.265664 0.232644 -0.040900 -0.034073 19 20 21 22 23 1 C 0.001155 -0.000242 0.000173 0.001626 0.002493 2 C -0.000241 0.001155 0.000173 0.002495 0.001624 3 C -0.025391 0.001567 -0.000104 -0.000063 -0.020445 4 C -0.002067 0.000178 0.000003 0.000172 0.000367 5 C 0.000177 -0.002066 0.000003 0.000367 0.000172 6 C 0.001566 -0.025383 -0.000104 -0.020436 -0.000063 7 H 0.000006 -0.000045 0.000000 -0.000014 0.000695 8 H -0.000105 0.000012 0.000002 -0.000013 0.000455 9 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 10 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 11 H 0.007915 -0.000511 0.000001 -0.000004 0.000142 12 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 13 H -0.000511 0.007911 0.000001 0.000142 -0.000004 14 H -0.000045 0.000007 0.000000 0.000694 -0.000014 15 C 0.005511 0.005511 0.344919 0.265681 0.265664 16 C 0.363406 -0.045553 0.005053 -0.040900 0.232644 17 C -0.045552 0.363412 0.005053 0.232652 -0.040900 18 H -0.000316 -0.000316 -0.067637 -0.034074 -0.034073 19 H 0.566962 -0.000242 0.000722 0.002095 -0.034866 20 H -0.000242 0.566954 0.000722 -0.034867 0.002094 21 H 0.000722 0.000722 0.685974 -0.050481 -0.050478 22 O 0.002095 -0.034867 -0.050481 8.198848 -0.046023 23 O -0.034866 0.002094 -0.050478 -0.046023 8.198900 Mulliken charges: 1 1 C -0.101585 2 C -0.101589 3 C -0.147910 4 C -0.278294 5 C -0.278297 6 C -0.147910 7 H 0.124730 8 H 0.123301 9 H 0.123301 10 H 0.149027 11 H 0.127344 12 H 0.149029 13 H 0.127347 14 H 0.124722 15 C 0.207917 16 C 0.078405 17 C 0.078408 18 H 0.152584 19 H 0.160067 20 H 0.160067 21 H 0.126005 22 O -0.478325 23 O -0.478345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021716 2 C 0.021712 3 C -0.023180 4 C -0.001922 5 C -0.001921 6 C -0.023188 15 C 0.486507 16 C 0.238472 17 C 0.238476 22 O -0.478325 23 O -0.478345 Electronic spatial extent (au): = 1485.1817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5568 YY= -66.3029 ZZ= -62.1438 XY= -0.0006 XZ= 2.8234 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0006 XZ= 2.8234 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7731 YYY= 0.0003 ZZZ= -0.9006 XYY= -4.0794 XXY= -0.0017 XXZ= 0.4490 XZZ= 11.0200 YZZ= -0.0014 YYZ= -2.8063 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9166 YYYY= -453.5171 ZZZZ= -374.8163 XXXY= -0.0076 XXXZ= 18.8642 YYYX= 0.0018 YYYZ= -0.0003 ZZZX= 10.3950 ZZZY= 0.0013 XXYY= -281.2261 XXZZ= -255.2294 YYZZ= -134.5001 XXYZ= 0.0004 YYXZ= 1.1855 ZZXY= -0.0003 N-N= 6.491444577456D+02 E-N=-2.463396711581D+03 KE= 4.958692905243D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168148 29.026229 2 O -19.168142 29.026390 3 O -10.286018 15.888299 4 O -10.237377 15.880866 5 O -10.236769 15.892190 6 O -10.185786 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891301 9 O -10.184984 15.885115 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102112 2.290457 13 O -1.006402 2.783780 14 O -0.830584 1.393774 15 O -0.761095 1.732925 16 O -0.735993 1.473515 17 O -0.729961 1.511908 18 O -0.641461 1.871423 19 O -0.607846 1.695684 20 O -0.606734 1.506191 21 O -0.585296 1.405903 22 O -0.528808 1.344201 23 O -0.500671 1.235704 24 O -0.494695 0.988504 25 O -0.470844 1.372464 26 O -0.453092 1.129644 27 O -0.451444 1.558077 28 O -0.439884 1.455842 29 O -0.408474 1.373777 30 O -0.397520 1.222887 31 O -0.388483 1.335059 32 O -0.379526 1.738279 33 O -0.362686 1.577766 34 O -0.351212 2.029653 35 O -0.345824 1.372096 36 O -0.328487 2.079983 37 O -0.322521 1.475076 38 O -0.317249 1.376134 39 O -0.274648 1.485748 40 O -0.196484 1.364431 41 O -0.190523 1.731220 42 V -0.004621 1.485920 43 V 0.015429 1.609504 44 V 0.081002 0.915252 45 V 0.109308 1.687688 46 V 0.112674 1.183805 47 V 0.119659 0.934105 48 V 0.130575 1.027767 49 V 0.133831 1.168437 50 V 0.145673 1.769725 51 V 0.154505 1.476357 52 V 0.169648 1.340586 53 V 0.171646 1.166235 54 V 0.175195 1.480412 55 V 0.180018 1.673821 56 V 0.197234 1.280033 57 V 0.202999 1.210230 58 V 0.212517 2.247455 59 V 0.242896 1.377351 60 V 0.243183 1.426400 61 V 0.247893 1.298398 62 V 0.305769 1.659873 63 V 0.317430 1.461577 64 V 0.328665 1.784559 65 V 0.375846 2.420432 66 V 0.435524 1.974845 67 V 0.470783 1.836081 68 V 0.482678 1.849482 69 V 0.487323 1.723667 70 V 0.505738 1.943747 71 V 0.530412 2.088251 72 V 0.534108 2.109562 73 V 0.546825 2.682795 74 V 0.570173 2.010560 75 V 0.573646 2.105227 76 V 0.582492 1.892973 77 V 0.582917 2.333054 78 V 0.605968 2.037503 79 V 0.626453 1.941501 80 V 0.646686 2.544742 81 V 0.651716 2.585711 82 V 0.680280 2.396434 83 V 0.691770 2.207377 84 V 0.725480 2.419995 85 V 0.738152 2.502928 86 V 0.747071 2.102197 87 V 0.763055 2.595478 88 V 0.804861 2.689974 89 V 0.813007 2.493176 90 V 0.824745 2.636386 91 V 0.835674 2.550307 92 V 0.847825 2.543972 93 V 0.849114 2.717508 94 V 0.859133 2.467498 95 V 0.866605 2.758923 96 V 0.882316 2.477225 97 V 0.888052 2.763381 98 V 0.891083 2.716586 99 V 0.897254 2.420993 100 V 0.904022 2.640300 101 V 0.919493 2.645933 102 V 0.950563 2.581727 103 V 0.962271 2.723157 104 V 0.973373 2.502493 105 V 0.985600 2.702316 106 V 1.011338 2.626542 107 V 1.053425 2.444083 108 V 1.076141 2.863360 109 V 1.120401 2.670369 110 V 1.129683 2.448632 111 V 1.140317 2.491343 112 V 1.148120 2.912396 113 V 1.199604 2.731495 114 V 1.202992 2.410052 115 V 1.251526 2.443012 116 V 1.289945 2.614995 117 V 1.314304 3.087926 118 V 1.329331 2.513737 119 V 1.399911 2.550941 120 V 1.415042 2.593778 121 V 1.441391 2.613861 122 V 1.462965 2.614729 123 V 1.486719 2.665753 124 V 1.533130 2.751251 125 V 1.563907 2.815438 126 V 1.584154 2.784710 127 V 1.628985 2.826447 128 V 1.644043 2.794702 129 V 1.679813 2.874998 130 V 1.732445 2.883950 131 V 1.746852 2.873363 132 V 1.759795 3.108727 133 V 1.792177 3.008135 134 V 1.857991 3.081145 135 V 1.870877 3.167656 136 V 1.893832 3.375170 137 V 1.898629 3.265959 138 V 1.944164 3.272820 139 V 1.961291 3.454050 140 V 1.963138 3.440095 141 V 1.988871 3.731154 142 V 2.013192 3.677472 143 V 2.015466 3.676491 144 V 2.023231 3.500486 145 V 2.059288 3.569050 146 V 2.077819 3.498439 147 V 2.098789 3.469645 148 V 2.113553 3.535484 149 V 2.181191 3.674542 150 V 2.183678 3.631455 151 V 2.237855 3.551334 152 V 2.261897 3.625819 153 V 2.278270 3.581079 154 V 2.279634 3.533990 155 V 2.316284 3.724506 156 V 2.318616 3.591504 157 V 2.372400 3.754117 158 V 2.414591 3.847203 159 V 2.448609 3.809432 160 V 2.459892 3.794897 161 V 2.464058 3.874357 162 V 2.482322 3.840139 163 V 2.510889 4.035245 164 V 2.550385 3.953481 165 V 2.590767 4.382799 166 V 2.633652 4.414826 167 V 2.648748 4.252941 168 V 2.674128 4.230530 169 V 2.691907 4.389541 170 V 2.701524 4.314781 171 V 2.754778 4.306905 172 V 2.767553 4.287518 173 V 2.803452 4.638572 174 V 2.888695 4.501867 175 V 2.896774 4.660121 176 V 2.943393 4.756900 177 V 3.132754 4.935439 178 V 3.137583 4.878453 179 V 4.011841 10.923779 180 V 4.124334 10.774168 181 V 4.127728 10.127341 182 V 4.223108 10.317873 183 V 4.288375 10.231859 184 V 4.360762 10.435632 185 V 4.379902 10.329698 186 V 4.448623 10.394599 187 V 4.509003 10.502724 188 V 4.603252 10.567465 189 V 4.870954 11.529662 Total kinetic energy from orbitals= 4.958692905243D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C9H12O2|PS4615|06-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,0.7856815884,0.7073929633,1.5282153841|C,0.7847309875,-0.704041906 1,1.5301158334|C,1.1069060203,-1.3665115104,0.3599053027|C,2.115075214 7,-0.780930532,-0.6069419549|C,2.1161062779,0.7767319589,-0.6090445384 |C,1.1087312672,1.3662685235,0.3562220274|H,0.9687485321,-2.4454296164 ,0.3088250022|H,0.3175833998,-1.242247428,2.3509966899|H,0.3192666474, 1.2484336748,2.3476475436|H,3.1121292206,-1.142254049,-0.3196763739|H, 1.9435714175,-1.1751187632,-1.617640251|H,3.1136369328,1.1374988112,-0 .3227317624|H,1.9451421802,1.1684281123,-1.6208023086|H,0.9720444693,2 .4452328314,0.302236368|C,-2.5788740618,0.0017676873,0.1734146384|C,-0 .7169946135,-0.6923724919,-0.8702985916|C,-0.7162085194,0.6910248498,- 0.8721113169|H,-2.877546957,0.0032636876,1.2254026232|H,-0.3893273568, -1.348127616,-1.665315797|H,-0.3878734335,1.3443480096,-1.6688538117|H ,-3.4675100338,0.0014777389,-0.4825675019|O,-1.7798450706,1.144963789, -0.0957823921|O,-1.7812061092,-1.1431087247,-0.0928788124||Version=EM6 4W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=7.614e-009|RMSF=2.793e-00 6|Dipole=0.0623734,-0.0005535,-0.4249633|Quadrupole=0.4507756,-1.71125 6,1.2604804,-0.0042014,-2.1256383,0.0049407|PG=C01 [X(C9H12O2)]||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 33 minutes 17.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:04:32 2018. 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_dft.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7856815884,0.7073929633,1.5282153841 C,0,0.7847309875,-0.7040419061,1.5301158334 C,0,1.1069060203,-1.3665115104,0.3599053027 C,0,2.1150752147,-0.780930532,-0.6069419549 C,0,2.1161062779,0.7767319589,-0.6090445384 C,0,1.1087312672,1.3662685235,0.3562220274 H,0,0.9687485321,-2.4454296164,0.3088250022 H,0,0.3175833998,-1.242247428,2.3509966899 H,0,0.3192666474,1.2484336748,2.3476475436 H,0,3.1121292206,-1.142254049,-0.3196763739 H,0,1.9435714175,-1.1751187632,-1.617640251 H,0,3.1136369328,1.1374988112,-0.3227317624 H,0,1.9451421802,1.1684281123,-1.6208023086 H,0,0.9720444693,2.4452328314,0.302236368 C,0,-2.5788740618,0.0017676873,0.1734146384 C,0,-0.7169946135,-0.6923724919,-0.8702985916 C,0,-0.7162085194,0.6910248498,-0.8721113169 H,0,-2.877546957,0.0032636876,1.2254026232 H,0,-0.3893273568,-1.348127616,-1.665315797 H,0,-0.3878734335,1.3443480096,-1.6688538117 H,0,-3.4675100338,0.0014777389,-0.4825675019 O,0,-1.7798450706,1.144963789,-0.0957823921 O,0,-1.7812061092,-1.1431087247,-0.0928788124 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(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.301 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0987 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.3011 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5411 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.762 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 120.1312 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5413 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7621 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1309 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6688 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.0008 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.32 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 115.9489 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 94.1897 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 99.4762 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.825 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.0586 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 110.1646 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.1844 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.9628 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 105.3236 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8256 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 109.1838 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.9634 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 108.0572 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 110.1652 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 105.3237 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6687 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 119.001 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.3153 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 115.9482 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 94.1899 calculate D2E/DX2 analytically ! ! A30 A(14,6,17) 99.4823 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5844 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5623 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5602 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.8899 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.8905 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2914 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.0514 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 88.5798 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 102.2637 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2473 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9515 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.4621 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.0492 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 88.5797 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 102.2665 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2491 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9497 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.4622 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8361 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.834 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0007 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -165.7553 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 165.7565 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -33.2875 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 171.1556 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 66.0221 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) 161.0109 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,14) 5.454 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,17) -99.6795 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 33.2868 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -171.1546 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -66.0255 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -161.0112 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -5.4526 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 99.6766 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -31.5408 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 89.2716 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) -156.1558 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) 172.191 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -66.9967 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,11) 47.576 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 69.5269 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -169.6608 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,11) -55.0881 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 57.0898 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -174.1784 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -57.3857 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -64.5821 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 64.1498 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -179.0575 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,17) 178.2217 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,19) -53.0464 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,23) 63.7462 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0006 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,12) 120.1669 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -124.1787 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.1675 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,12) -0.0012 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.6532 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) 124.1782 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,12) -115.6555 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,13) -0.0011 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 31.5402 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,14) -172.1931 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -69.5221 calculate D2E/DX2 analytically ! ! D47 D(12,5,6,1) -89.2708 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,14) 66.9959 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,17) 169.667 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 156.1568 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,14) -47.5764 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) 55.0946 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -57.1009 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) 174.1659 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 57.373 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 64.5702 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -64.163 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 179.0441 calculate D2E/DX2 analytically ! ! D59 D(14,6,17,16) -178.2332 calculate D2E/DX2 analytically ! ! D60 D(14,6,17,20) 53.0336 calculate D2E/DX2 analytically ! ! D61 D(14,6,17,22) -63.7593 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 136.1563 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -102.1515 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 17.2916 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -136.1544 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 102.1543 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -17.2884 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0062 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 101.5794 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -109.8861 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -101.5683 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0049 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 148.5395 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 109.8971 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -148.5297 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0049 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 123.8052 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 10.7314 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -141.6138 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -123.8114 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -10.7395 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 141.6063 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 0.785682 0.707393 1.528215 2 6 0 0.784731 -0.704042 1.530116 3 6 0 1.106906 -1.366512 0.359905 4 6 0 2.115075 -0.780931 -0.606942 5 6 0 2.116106 0.776732 -0.609045 6 6 0 1.108731 1.366269 0.356222 7 1 0 0.968749 -2.445430 0.308825 8 1 0 0.317583 -1.242247 2.350997 9 1 0 0.319267 1.248434 2.347648 10 1 0 3.112129 -1.142254 -0.319676 11 1 0 1.943571 -1.175119 -1.617640 12 1 0 3.113637 1.137499 -0.322732 13 1 0 1.945142 1.168428 -1.620802 14 1 0 0.972044 2.445233 0.302236 15 6 0 -2.578874 0.001768 0.173415 16 6 0 -0.716995 -0.692372 -0.870299 17 6 0 -0.716209 0.691025 -0.872111 18 1 0 -2.877547 0.003264 1.225403 19 1 0 -0.389327 -1.348128 -1.665316 20 1 0 -0.387873 1.344348 -1.668854 21 1 0 -3.467510 0.001478 -0.482568 22 8 0 -1.779845 1.144964 -0.095782 23 8 0 -1.781206 -1.143109 -0.092879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411436 0.000000 3 C 2.401919 1.382771 0.000000 4 C 2.922549 2.518480 1.514630 0.000000 5 C 2.518475 2.922543 2.559461 1.557664 0.000000 6 C 1.382768 2.401913 2.732783 2.559468 1.514628 7 H 3.385368 2.134911 1.088927 2.218840 3.541361 8 H 2.167298 1.087077 2.145441 3.491875 4.009090 9 H 1.087077 2.167297 3.377785 4.009095 3.491871 10 H 3.499751 3.005086 2.129094 1.098723 2.181353 11 H 3.844602 3.387210 2.155766 1.098321 2.203805 12 H 3.005058 3.499731 3.280706 2.181346 1.098724 13 H 3.387213 3.844604 3.324419 2.203812 1.098321 14 H 2.134911 3.385366 3.814565 3.541363 2.218830 15 C 3.695081 3.694948 3.935980 4.822316 4.822411 16 C 3.157570 2.831485 2.300973 2.845667 3.202028 17 C 2.831521 3.157487 3.012485 3.202052 2.845796 18 H 3.742558 3.742380 4.301306 5.375753 5.375874 19 H 3.975481 3.464685 2.518049 2.777391 3.450788 20 H 3.464707 3.975463 3.701214 3.450973 2.777643 21 H 4.757226 4.757122 4.848344 5.638518 5.638598 22 O 3.067697 3.555196 3.853374 4.375015 3.946830 23 O 3.555449 3.067723 2.931913 3.946700 4.375072 6 7 8 9 10 6 C 0.000000 7 H 3.814562 0.000000 8 H 3.377780 2.458074 0.000000 9 H 2.145441 4.268870 2.490684 0.000000 10 H 3.280721 2.585993 3.866779 4.542035 0.000000 11 H 3.324416 2.505042 4.289338 4.922954 1.746802 12 H 2.129075 4.223362 4.542018 3.866748 2.279755 13 H 2.155771 4.211505 4.922956 4.289343 2.897247 14 H 1.088927 4.890668 4.268870 2.458079 4.223364 15 C 3.936206 4.311930 3.831306 3.831538 5.825757 16 C 3.012579 2.702827 3.427748 3.898172 3.894582 17 C 2.301122 3.751138 3.898037 3.427792 4.280452 18 H 4.301589 4.650828 3.609310 3.609640 6.290922 19 H 3.701181 2.635465 4.079424 4.831988 3.756771 20 H 2.518182 4.484869 4.831909 4.079403 4.500388 21 H 4.848526 5.127772 4.889056 4.889243 6.680293 22 O 2.932091 4.539758 4.010575 3.222937 5.404897 23 O 3.853622 3.069146 3.222929 4.010939 4.898588 11 12 13 14 15 11 H 0.000000 12 H 2.897247 0.000000 13 H 2.343550 1.746804 0.000000 14 H 4.211501 2.585957 2.505040 0.000000 15 C 5.004543 5.825867 5.004701 4.312324 0.000000 16 C 2.805383 4.280420 3.333588 3.751301 2.244496 17 C 3.333577 3.894724 2.805573 2.703061 2.244487 18 H 5.719673 6.291065 5.719862 4.651323 1.093566 19 H 2.339791 4.500181 3.432897 4.484883 3.161845 20 H 3.433070 3.757048 2.340132 2.635625 3.161797 21 H 5.652661 6.680388 5.652801 5.128109 1.104530 22 O 4.643562 4.898748 4.025142 3.069530 1.420497 23 O 4.024909 5.404951 4.643643 4.540121 1.420538 16 17 18 19 20 16 C 0.000000 17 C 1.383399 0.000000 18 H 3.089314 3.089331 0.000000 19 H 1.081403 2.212277 4.046449 0.000000 20 H 2.212293 1.081404 4.046443 2.692478 0.000000 21 H 2.863058 2.863019 1.806992 3.563080 3.562967 22 O 2.259498 1.392864 2.062513 3.257680 2.109951 23 O 1.392871 2.259529 2.062522 2.109957 3.257685 21 22 23 21 H 0.000000 22 O 2.074940 0.000000 23 O 2.074983 2.288075 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 -0.813840 -0.705975 1.466645 2 6 0 -0.813689 0.705461 1.466868 3 6 0 -1.102738 1.366355 0.287154 4 6 0 -2.082639 0.779056 -0.707320 5 6 0 -2.082788 -0.778609 -0.707570 6 6 0 -1.103016 -1.366429 0.286719 7 1 0 -0.963751 2.445288 0.238729 8 1 0 -0.370405 1.244907 2.300076 9 1 0 -0.370678 -1.245777 2.299687 10 1 0 -3.087664 1.140161 -0.449017 11 1 0 -1.882614 1.172135 -1.713196 12 1 0 -3.087881 -1.139594 -0.449362 13 1 0 -1.882857 -1.171414 -1.713572 14 1 0 -0.964277 -2.445379 0.237952 15 6 0 2.587581 -0.000075 0.207412 16 6 0 0.755831 0.691775 -0.889766 17 6 0 0.755827 -0.691624 -0.889931 18 1 0 2.856157 -0.000149 1.267485 19 1 0 0.450605 1.346398 -1.694588 20 1 0 0.450673 -1.346080 -1.694916 21 1 0 3.494547 -0.000067 -0.422983 22 8 0 1.797150 -1.144040 -0.083062 23 8 0 1.797221 1.144035 -0.082883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534375 0.9990375 0.9274153 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537934866836 -1.334100284382 2.771557648745 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 -1.537934866836 -1.334100284382 2.771557648745 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 -1.537934866836 -1.334100284382 2.771557648745 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537934866836 -1.334100284382 2.771557648745 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.537648939501 1.333128047245 2.771979017028 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 -1.537648939501 1.333128047245 2.771979017028 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 -1.537648939501 1.333128047245 2.771979017028 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.537648939501 1.333128047245 2.771979017028 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.083872967354 2.582035937470 0.542642279494 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 -2.083872967354 2.582035937470 0.542642279494 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 -2.083872967354 2.582035937470 0.542642279494 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.083872967354 2.582035937470 0.542642279494 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935617477941 1.472201670069 -1.336640487815 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 -3.935617477941 1.472201670069 -1.336640487815 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 -3.935617477941 1.472201670069 -1.336640487815 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935617477941 1.472201670069 -1.336640487815 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.935898702864 -1.471357120086 -1.337114445371 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 C5 Shell 18 SP 3 bf 62 - 65 -3.935898702864 -1.471357120086 -1.337114445371 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 C5 Shell 19 SP 1 bf 66 - 69 -3.935898702864 -1.471357120086 -1.337114445371 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.935898702864 -1.471357120086 -1.337114445371 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.084397511326 -2.582175658407 0.541820310729 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 C6 Shell 22 SP 3 bf 77 - 80 -2.084397511326 -2.582175658407 0.541820310729 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 C6 Shell 23 SP 1 bf 81 - 84 -2.084397511326 -2.582175658407 0.541820310729 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.084397511326 -2.582175658407 0.541820310729 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.821224522376 4.620925570912 0.451131734021 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.821224522376 4.620925570912 0.451131734021 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.699964789818 2.352532650000 4.346514040173 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.699964789818 2.352532650000 4.346514040173 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.700480499070 -2.354177762880 4.345778610404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.700480499070 -2.354177762880 4.345778610404 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.834839722449 2.154591838477 -0.848518960680 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.834839722449 2.154591838477 -0.848518960680 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.557624333401 2.215015020308 -3.237471106957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.557624333401 2.215015020308 -3.237471106957 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.835249993433 -2.153521460313 -0.849171200260 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -5.835249993433 -2.153521460313 -0.849171200260 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.558084349377 -2.213651698935 -3.238182711604 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 -3.558084349377 -2.213651698935 -3.238182711604 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.822219003937 -4.621097379456 0.449664914508 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.822219003937 -4.621097379456 0.449664914508 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.889819074884 -0.000141430034 0.391952654116 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 4.889819074884 -0.000141430034 0.391952654116 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 4.889819074884 -0.000141430034 0.391952654116 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.889819074884 -0.000141430034 0.391952654116 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428314198767 1.307265225242 -1.681414209045 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.428314198767 1.307265225242 -1.681414209045 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.428314198767 1.307265225242 -1.681414209045 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428314198767 1.307265225242 -1.681414209045 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.428306337093 -1.306979531373 -1.681724970049 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.428306337093 -1.306979531373 -1.681724970049 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.428306337093 -1.306979531373 -1.681724970049 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.428306337093 -1.306979531373 -1.681724970049 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 5.397355340210 -0.000282478541 2.395198774248 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 5.397355340210 -0.000282478541 2.395198774248 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851519408584 2.544323628691 -3.202307124991 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851519408584 2.544323628691 -3.202307124991 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.851648269163 -2.543723018446 -3.202926648828 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.851648269163 -2.543723018446 -3.202926648828 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.603737693197 -0.000127163870 -0.799321470402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.603737693197 -0.000127163870 -0.799321470402 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396121682454 -2.161921632177 -0.156965278921 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 O22 Shell 62 SP 3 bf 161 - 164 3.396121682454 -2.161921632177 -0.156965278921 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 O22 Shell 63 SP 1 bf 165 - 168 3.396121682454 -2.161921632177 -0.156965278921 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396121682454 -2.161921632177 -0.156965278921 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396254771694 2.161913022125 -0.156626675656 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 O23 Shell 66 SP 3 bf 176 - 179 3.396254771694 2.161913022125 -0.156626675656 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 O23 Shell 67 SP 1 bf 180 - 183 3.396254771694 2.161913022125 -0.156626675656 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396254771694 2.161913022125 -0.156626675656 0.8000000000D+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 649.1444577456 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_dft.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=164757868. 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) = -500.490586538 A.U. after 1 cycles NFock= 1 Conv=0.64D-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 6.57D+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 8.84D-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. 53 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= 6.72D-13 9.52D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.34D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 403 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 -- -19.16815 -19.16814 -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 -1.00640 -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 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85913 0.86660 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07614 1.12040 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25153 1.28994 Alpha virt. eigenvalues -- 1.31430 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56391 1.58415 Alpha virt. eigenvalues -- 1.62898 1.64404 1.67981 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02323 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11355 2.18119 2.18368 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27827 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76755 2.80345 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01184 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28838 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 2 2S 0.00008 -0.00001 -0.00003 -0.00021 -0.00032 3 2PX 0.00007 0.00002 -0.00004 -0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 0.00002 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00094 0.00025 0.00056 0.00021 0.00042 7 3PX -0.00010 0.00001 0.00004 0.00015 0.00041 8 3PY -0.00028 0.00007 -0.00012 0.00018 0.00110 9 3PZ 0.00033 -0.00003 -0.00013 -0.00010 0.00054 10 4XX 0.00009 0.00001 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00002 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 0.00001 0.00000 -0.00014 -0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 14 4XZ -0.00001 -0.00001 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 -0.00007 0.00004 -0.00003 -0.00021 0.00032 18 2PX -0.00004 0.00006 -0.00004 -0.00009 0.00005 19 2PY -0.00001 0.00001 0.00001 0.00005 0.00003 20 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 21 3S 0.00087 -0.00043 0.00056 0.00021 -0.00042 22 3PX 0.00008 -0.00006 0.00004 0.00015 -0.00041 23 3PY -0.00026 0.00013 0.00012 -0.00018 0.00110 24 3PZ -0.00027 0.00020 -0.00013 -0.00010 -0.00054 25 4XX -0.00006 0.00007 -0.00003 -0.00015 0.00015 26 4YY -0.00003 0.00005 -0.00001 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178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61890 178 2PY 0.00000 0.00000 0.66749 179 2PZ 0.00000 0.00000 0.00000 0.74390 180 3S 0.45392 0.00000 0.00000 0.00000 0.76072 181 3PX 0.00000 0.18661 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24768 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23554 182 3PY 0.00000 0.27450 183 3PZ 0.00000 0.00000 0.33564 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60695 4 2PY 0.74878 5 2PZ 0.72130 6 3S 0.49775 7 3PX 0.40282 8 3PY 0.20003 9 3PZ 0.21530 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 0.70788 18 2PX 0.60695 19 2PY 0.74878 20 2PZ 0.72129 21 3S 0.49775 22 3PX 0.40282 23 3PY 0.20001 24 3PZ 0.21533 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 0.60226 34 2PY 0.72574 35 2PZ 0.69717 36 3S 0.58679 37 3PX 0.33971 38 3PY 0.24544 39 3PZ 0.24617 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 1.99218 47 2S 0.68146 48 2PX 0.70887 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58577 52 3PX 0.31162 53 3PY 0.27243 54 3PZ 0.30474 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00536 60 4YZ 0.00752 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70886 64 2PY 0.68425 65 2PZ 0.71024 66 3S 0.58576 67 3PX 0.31163 68 3PY 0.27241 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00535 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60224 79 2PY 0.72573 80 2PZ 0.69720 81 3S 0.58678 82 3PX 0.33974 83 3PY 0.24542 84 3PZ 0.24616 85 4XX -0.01607 86 4YY 0.01166 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53316 92 2S 0.34211 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53326 96 2S 0.34344 97 10 H 1S 0.52925 98 2S 0.32172 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.53316 106 2S 0.34212 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67629 110 2PY 0.53364 111 2PZ 0.77484 112 3S 0.44897 113 3PX 0.18877 114 3PY 0.10122 115 3PZ 0.28847 116 4XX 0.00761 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01634 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60645 125 2PY 0.75458 126 2PZ 0.64390 127 3S 0.48907 128 3PX 0.27373 129 3PY 0.17608 130 3PZ 0.24779 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60645 140 2PY 0.75456 141 2PZ 0.64392 142 3S 0.48907 143 3PX 0.27376 144 3PY 0.17607 145 3PZ 0.24777 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00146 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54104 153 2S 0.30637 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33335 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90460 163 2PY 0.96626 164 2PZ 1.04402 165 3S 1.01130 166 3PX 0.48631 167 3PY 0.56110 168 3PZ 0.60066 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90459 178 2PY 0.96624 179 2PZ 1.04404 180 3S 1.01132 181 3PX 0.48631 182 3PY 0.56109 183 3PZ 0.60068 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863722 0.513836 -0.040451 -0.030117 -0.024797 0.567567 2 C 0.513836 4.863737 0.567562 -0.024796 -0.030118 -0.040453 3 C -0.040451 0.567562 4.996758 0.371237 -0.035090 -0.023077 4 C -0.030117 -0.024796 0.371237 5.075090 0.329145 -0.035091 5 C -0.024797 -0.030118 -0.035090 0.329145 5.075077 0.371242 6 C 0.567567 -0.040453 -0.023077 -0.035091 0.371242 4.996733 7 H 0.007059 -0.038390 0.361728 -0.053191 0.005215 0.000197 8 H -0.050069 0.366954 -0.049076 0.005622 -0.000116 0.005863 9 H 0.366953 -0.050069 0.005863 -0.000116 0.005622 -0.049076 10 H 0.001827 -0.005806 -0.034288 0.368642 -0.035153 0.002205 11 H 0.000899 0.003490 -0.037710 0.356910 -0.028744 0.001629 12 H -0.005807 0.001827 0.002205 -0.035154 0.368645 -0.034292 13 H 0.003489 0.000899 0.001629 -0.028743 0.356910 -0.037706 14 H -0.038391 0.007059 0.000197 0.005215 -0.053192 0.361728 15 C 0.002093 0.002094 0.001062 0.000003 0.000003 0.001062 16 C -0.027134 -0.014280 0.108677 -0.016335 -0.008676 -0.005094 17 C -0.014274 -0.027138 -0.005098 -0.008677 -0.016326 0.108669 18 H -0.000026 -0.000026 0.000223 -0.000003 -0.000003 0.000223 19 H 0.001155 -0.000241 -0.025391 -0.002067 0.000177 0.001566 20 H -0.000242 0.001155 0.001567 0.000178 -0.002066 -0.025383 21 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 22 O 0.001626 0.002495 -0.000063 0.000172 0.000367 -0.020436 23 O 0.002493 0.001624 -0.020445 0.000367 0.000172 -0.000063 7 8 9 10 11 12 1 C 0.007059 -0.050069 0.366953 0.001827 0.000899 -0.005807 2 C -0.038390 0.366954 -0.050069 -0.005806 0.003490 0.001827 3 C 0.361728 -0.049076 0.005863 -0.034288 -0.037710 0.002205 4 C -0.053191 0.005622 -0.000116 0.368642 0.356910 -0.035154 5 C 0.005215 -0.000116 0.005622 -0.035153 -0.028744 0.368645 6 C 0.000197 0.005863 -0.049076 0.002205 0.001629 -0.034292 7 H 0.610151 -0.007911 -0.000146 -0.000542 -0.001211 -0.000109 8 H -0.007911 0.612030 -0.007056 -0.000064 -0.000185 -0.000002 9 H -0.000146 -0.007056 0.612030 -0.000002 0.000016 -0.000064 10 H -0.000542 -0.000064 -0.000002 0.601470 -0.043449 -0.010679 11 H -0.001211 -0.000185 0.000016 -0.043449 0.625247 0.004711 12 H -0.000109 -0.000002 -0.000064 -0.010679 0.004711 0.601471 13 H -0.000165 0.000016 -0.000185 0.004711 -0.011486 -0.043449 14 H -0.000003 -0.000146 -0.007911 -0.000109 -0.000165 -0.000542 15 C -0.000074 0.000109 0.000109 0.000000 -0.000011 0.000000 16 C -0.008928 0.000046 0.000247 0.002107 -0.005290 0.000388 17 C 0.000945 0.000247 0.000047 0.000388 0.000463 0.002106 18 H 0.000003 0.000087 0.000087 0.000000 -0.000001 0.000000 19 H 0.000006 -0.000105 0.000012 -0.000275 0.007915 0.000014 20 H -0.000045 0.000012 -0.000105 0.000014 -0.000511 -0.000275 21 H 0.000000 0.000002 0.000002 0.000000 0.000001 0.000000 22 O -0.000014 -0.000013 0.000455 -0.000001 -0.000004 -0.000024 23 O 0.000695 0.000455 -0.000013 -0.000024 0.000142 -0.000001 13 14 15 16 17 18 1 C 0.003489 -0.038391 0.002093 -0.027134 -0.014274 -0.000026 2 C 0.000899 0.007059 0.002094 -0.014280 -0.027138 -0.000026 3 C 0.001629 0.000197 0.001062 0.108677 -0.005098 0.000223 4 C -0.028743 0.005215 0.000003 -0.016335 -0.008677 -0.000003 5 C 0.356910 -0.053192 0.000003 -0.008676 -0.016326 -0.000003 6 C -0.037706 0.361728 0.001062 -0.005094 0.108669 0.000223 7 H -0.000165 -0.000003 -0.000074 -0.008928 0.000945 0.000003 8 H 0.000016 -0.000146 0.000109 0.000046 0.000247 0.000087 9 H -0.000185 -0.007911 0.000109 0.000247 0.000047 0.000087 10 H 0.004711 -0.000109 0.000000 0.002107 0.000388 0.000000 11 H -0.011486 -0.000165 -0.000011 -0.005290 0.000463 -0.000001 12 H -0.043449 -0.000542 0.000000 0.000388 0.002106 0.000000 13 H 0.625242 -0.001212 -0.000011 0.000464 -0.005287 -0.000001 14 H -0.001212 0.610157 -0.000074 0.000944 -0.008923 0.000003 15 C -0.000011 -0.000074 4.653414 -0.062515 -0.062520 0.370050 16 C 0.000464 0.000944 -0.062515 4.925855 0.511383 0.005086 17 C -0.005287 -0.008923 -0.062520 0.511383 4.925832 0.005088 18 H -0.000001 0.000003 0.370050 0.005086 0.005088 0.603041 19 H -0.000511 -0.000045 0.005511 0.363406 -0.045552 -0.000316 20 H 0.007911 0.000007 0.005511 -0.045553 0.363412 -0.000316 21 H 0.000001 0.000000 0.344919 0.005053 0.005053 -0.067637 22 O 0.000142 0.000694 0.265681 -0.040900 0.232652 -0.034074 23 O -0.000004 -0.000014 0.265664 0.232644 -0.040900 -0.034073 19 20 21 22 23 1 C 0.001155 -0.000242 0.000173 0.001626 0.002493 2 C -0.000241 0.001155 0.000173 0.002495 0.001624 3 C -0.025391 0.001567 -0.000104 -0.000063 -0.020445 4 C -0.002067 0.000178 0.000003 0.000172 0.000367 5 C 0.000177 -0.002066 0.000003 0.000367 0.000172 6 C 0.001566 -0.025383 -0.000104 -0.020436 -0.000063 7 H 0.000006 -0.000045 0.000000 -0.000014 0.000695 8 H -0.000105 0.000012 0.000002 -0.000013 0.000455 9 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 10 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 11 H 0.007915 -0.000511 0.000001 -0.000004 0.000142 12 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 13 H -0.000511 0.007911 0.000001 0.000142 -0.000004 14 H -0.000045 0.000007 0.000000 0.000694 -0.000014 15 C 0.005511 0.005511 0.344919 0.265681 0.265664 16 C 0.363406 -0.045553 0.005053 -0.040900 0.232644 17 C -0.045552 0.363412 0.005053 0.232652 -0.040900 18 H -0.000316 -0.000316 -0.067637 -0.034074 -0.034073 19 H 0.566962 -0.000242 0.000722 0.002095 -0.034866 20 H -0.000242 0.566954 0.000722 -0.034867 0.002094 21 H 0.000722 0.000722 0.685974 -0.050481 -0.050478 22 O 0.002095 -0.034867 -0.050481 8.198848 -0.046023 23 O -0.034866 0.002094 -0.050478 -0.046023 8.198900 Mulliken charges: 1 1 C -0.101586 2 C -0.101589 3 C -0.147912 4 C -0.278294 5 C -0.278297 6 C -0.147908 7 H 0.124730 8 H 0.123301 9 H 0.123301 10 H 0.149027 11 H 0.127345 12 H 0.149029 13 H 0.127347 14 H 0.124722 15 C 0.207917 16 C 0.078405 17 C 0.078409 18 H 0.152584 19 H 0.160067 20 H 0.160067 21 H 0.126005 22 O -0.478325 23 O -0.478345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021716 2 C 0.021712 3 C -0.023182 4 C -0.001922 5 C -0.001921 6 C -0.023186 15 C 0.486506 16 C 0.238471 17 C 0.238476 22 O -0.478325 23 O -0.478345 APT charges: 1 1 C -0.068040 2 C -0.068056 3 C 0.096347 4 C 0.094291 5 C 0.094279 6 C 0.096373 7 H -0.023337 8 H 0.007989 9 H 0.007989 10 H -0.051913 11 H -0.045913 12 H -0.051913 13 H -0.045910 14 H -0.023352 15 C 0.812956 16 C 0.311539 17 C 0.311526 18 H -0.052726 19 H 0.010277 20 H 0.010270 21 H -0.128403 22 O -0.647146 23 O -0.647127 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060052 2 C -0.060067 3 C 0.073010 4 C -0.003535 5 C -0.003543 6 C 0.073022 15 C 0.631827 16 C 0.321816 17 C 0.321796 22 O -0.647146 23 O -0.647127 Electronic spatial extent (au): = 1485.1817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5568 YY= -66.3029 ZZ= -62.1438 XY= -0.0006 XZ= 2.8234 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0006 XZ= 2.8234 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7732 YYY= 0.0003 ZZZ= -0.9006 XYY= -4.0794 XXY= -0.0017 XXZ= 0.4490 XZZ= 11.0200 YZZ= -0.0014 YYZ= -2.8063 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9167 YYYY= -453.5171 ZZZZ= -374.8164 XXXY= -0.0076 XXXZ= 18.8642 YYYX= 0.0018 YYYZ= -0.0003 ZZZX= 10.3950 ZZZY= 0.0013 XXYY= -281.2261 XXZZ= -255.2294 YYZZ= -134.5001 XXYZ= 0.0004 YYXZ= 1.1855 ZZXY= -0.0003 N-N= 6.491444577456D+02 E-N=-2.463396705474D+03 KE= 4.958692887129D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168148 29.026228 2 O -19.168142 29.026392 3 O -10.286018 15.888299 4 O -10.237377 15.880866 5 O -10.236769 15.892190 6 O -10.185786 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891301 9 O -10.184984 15.885114 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102112 2.290457 13 O -1.006402 2.783780 14 O -0.830584 1.393774 15 O -0.761095 1.732925 16 O -0.735993 1.473515 17 O -0.729961 1.511908 18 O -0.641461 1.871423 19 O -0.607846 1.695684 20 O -0.606734 1.506191 21 O -0.585296 1.405903 22 O -0.528808 1.344201 23 O -0.500671 1.235704 24 O -0.494695 0.988504 25 O -0.470844 1.372464 26 O -0.453092 1.129645 27 O -0.451444 1.558076 28 O -0.439884 1.455841 29 O -0.408474 1.373777 30 O -0.397520 1.222887 31 O -0.388483 1.335059 32 O -0.379526 1.738279 33 O -0.362686 1.577766 34 O -0.351212 2.029653 35 O -0.345824 1.372096 36 O -0.328487 2.079983 37 O -0.322521 1.475076 38 O -0.317249 1.376134 39 O -0.274648 1.485748 40 O -0.196484 1.364431 41 O -0.190523 1.731219 42 V -0.004621 1.485920 43 V 0.015429 1.609504 44 V 0.081002 0.915252 45 V 0.109308 1.687688 46 V 0.112674 1.183804 47 V 0.119659 0.934106 48 V 0.130575 1.027767 49 V 0.133831 1.168437 50 V 0.145673 1.769725 51 V 0.154505 1.476356 52 V 0.169648 1.340586 53 V 0.171646 1.166234 54 V 0.175195 1.480413 55 V 0.180018 1.673822 56 V 0.197234 1.280033 57 V 0.202999 1.210230 58 V 0.212517 2.247454 59 V 0.242896 1.377351 60 V 0.243183 1.426400 61 V 0.247893 1.298397 62 V 0.305769 1.659873 63 V 0.317430 1.461577 64 V 0.328665 1.784558 65 V 0.375846 2.420432 66 V 0.435524 1.974845 67 V 0.470783 1.836081 68 V 0.482678 1.849482 69 V 0.487323 1.723667 70 V 0.505738 1.943747 71 V 0.530412 2.088251 72 V 0.534108 2.109562 73 V 0.546825 2.682795 74 V 0.570173 2.010560 75 V 0.573646 2.105227 76 V 0.582492 1.892973 77 V 0.582917 2.333054 78 V 0.605968 2.037504 79 V 0.626453 1.941501 80 V 0.646686 2.544742 81 V 0.651716 2.585711 82 V 0.680280 2.396434 83 V 0.691770 2.207377 84 V 0.725480 2.419995 85 V 0.738152 2.502928 86 V 0.747071 2.102197 87 V 0.763055 2.595479 88 V 0.804861 2.689974 89 V 0.813007 2.493176 90 V 0.824745 2.636385 91 V 0.835674 2.550307 92 V 0.847825 2.543972 93 V 0.849114 2.717508 94 V 0.859133 2.467498 95 V 0.866605 2.758923 96 V 0.882316 2.477226 97 V 0.888052 2.763381 98 V 0.891083 2.716586 99 V 0.897254 2.420993 100 V 0.904022 2.640300 101 V 0.919493 2.645932 102 V 0.950563 2.581727 103 V 0.962271 2.723158 104 V 0.973373 2.502493 105 V 0.985600 2.702317 106 V 1.011338 2.626542 107 V 1.053425 2.444083 108 V 1.076141 2.863360 109 V 1.120401 2.670369 110 V 1.129683 2.448632 111 V 1.140317 2.491343 112 V 1.148120 2.912396 113 V 1.199604 2.731495 114 V 1.202992 2.410052 115 V 1.251526 2.443012 116 V 1.289945 2.614995 117 V 1.314304 3.087926 118 V 1.329331 2.513737 119 V 1.399911 2.550941 120 V 1.415042 2.593778 121 V 1.441391 2.613861 122 V 1.462965 2.614729 123 V 1.486719 2.665753 124 V 1.533130 2.751251 125 V 1.563907 2.815438 126 V 1.584154 2.784710 127 V 1.628985 2.826447 128 V 1.644043 2.794702 129 V 1.679813 2.874998 130 V 1.732445 2.883950 131 V 1.746852 2.873363 132 V 1.759795 3.108727 133 V 1.792177 3.008135 134 V 1.857991 3.081145 135 V 1.870877 3.167656 136 V 1.893832 3.375170 137 V 1.898629 3.265959 138 V 1.944164 3.272820 139 V 1.961291 3.454051 140 V 1.963138 3.440095 141 V 1.988871 3.731154 142 V 2.013192 3.677472 143 V 2.015466 3.676490 144 V 2.023231 3.500486 145 V 2.059288 3.569050 146 V 2.077819 3.498439 147 V 2.098789 3.469645 148 V 2.113553 3.535484 149 V 2.181191 3.674542 150 V 2.183678 3.631455 151 V 2.237855 3.551334 152 V 2.261897 3.625819 153 V 2.278270 3.581079 154 V 2.279634 3.533990 155 V 2.316284 3.724506 156 V 2.318617 3.591504 157 V 2.372400 3.754117 158 V 2.414591 3.847203 159 V 2.448609 3.809432 160 V 2.459892 3.794897 161 V 2.464058 3.874356 162 V 2.482322 3.840139 163 V 2.510889 4.035245 164 V 2.550385 3.953481 165 V 2.590767 4.382799 166 V 2.633652 4.414826 167 V 2.648748 4.252941 168 V 2.674128 4.230530 169 V 2.691907 4.389541 170 V 2.701524 4.314781 171 V 2.754778 4.306905 172 V 2.767553 4.287518 173 V 2.803452 4.638572 174 V 2.888695 4.501867 175 V 2.896774 4.660121 176 V 2.943393 4.756900 177 V 3.132754 4.935440 178 V 3.137584 4.878453 179 V 4.011841 10.923778 180 V 4.124334 10.774168 181 V 4.127729 10.127341 182 V 4.223108 10.317873 183 V 4.288375 10.231859 184 V 4.360762 10.435632 185 V 4.379902 10.329698 186 V 4.448623 10.394599 187 V 4.509003 10.502724 188 V 4.603252 10.567465 189 V 4.870954 11.529662 Total kinetic energy from orbitals= 4.958692887129D+02 Exact polarizability: 113.357 0.002 96.187 -1.771 0.000 95.221 Approx polarizability: 162.476 0.006 175.999 -16.892 0.002 166.124 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 --- -520.9104 -6.4118 -4.6796 -4.6062 0.0006 0.0007 Low frequencies --- 0.0010 65.8906 111.2132 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1834682 6.7636874 5.4468228 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 -- -520.9104 65.8800 111.2125 Red. masses -- 7.0571 3.4203 2.2878 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5111 0.3413 1.2850 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 0.00 0.00 -0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 5 6 0.00 0.00 -0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 6 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 7 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 8 1 -0.20 0.00 0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 9 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 10 1 0.06 0.02 0.15 0.01 0.01 0.33 -0.01 0.00 0.08 11 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 12 1 0.06 -0.02 0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 13 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 14 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 15 6 -0.02 0.00 -0.02 0.00 0.11 0.00 -0.13 0.00 0.24 16 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 17 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 18 1 -0.03 0.00 -0.01 0.00 0.26 0.00 -0.55 0.00 0.35 19 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 20 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 21 1 -0.01 0.00 0.01 0.00 0.03 0.00 0.13 0.00 0.62 22 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8476 162.6228 167.6809 Red. masses -- 4.4031 2.6032 4.6549 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0869 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 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 5 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 6 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 7 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 8 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 9 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 10 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 11 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 12 1 -0.20 0.18 0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 13 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 14 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 17 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 -0.08 19 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 20 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 21 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 22 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 23 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 7 8 9 A A A Frequencies -- 232.5568 264.5703 391.1489 Red. masses -- 4.1719 4.1077 3.2720 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0749 0.7801 3.5601 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 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 5 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 6 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 7 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 8 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 9 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 10 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 11 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 12 1 -0.02 0.21 0.29 0.18 0.01 -0.28 -0.05 -0.02 -0.30 13 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 14 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 15 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 16 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 17 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 18 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 19 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 20 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 21 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 22 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 23 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 10 11 12 A A A Frequencies -- 527.5307 549.2856 582.5821 Red. masses -- 3.2822 5.4810 3.8361 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0244 0.0083 1.1320 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 0.02 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 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 5 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 6 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 7 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 8 1 -0.52 0.08 0.21 0.04 0.02 0.31 0.28 0.00 -0.09 9 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 10 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 11 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 12 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 13 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 14 1 0.04 0.00 -0.02 0.09 0.07 0.09 0.04 0.03 0.02 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 16 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 17 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 18 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 19 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 20 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 21 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 22 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 23 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 13 14 15 A A A Frequencies -- 597.3790 700.9923 744.6138 Red. masses -- 5.4915 1.1697 6.5780 Frc consts -- 1.1546 0.3386 2.1489 IR Inten -- 2.4047 19.8489 1.5324 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 -0.08 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 0.13 0.05 0.14 0.00 0.01 0.00 0.00 0.01 0.01 5 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 6 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 7 1 0.08 0.31 0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 8 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 9 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 10 1 0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 11 1 -0.08 -0.04 0.05 0.00 0.02 0.00 0.06 -0.02 0.01 12 1 0.09 0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 13 1 -0.08 0.04 0.05 0.00 -0.02 0.00 0.06 0.02 0.01 14 1 0.08 -0.31 0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 16 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 17 6 -0.06 0.02 0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 18 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 19 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 0.01 0.27 0.12 20 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 21 1 0.00 0.00 0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 22 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 23 8 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.1993 817.5829 818.3822 Red. masses -- 1.1467 1.6036 1.5531 Frc consts -- 0.4123 0.6315 0.6129 IR Inten -- 15.4332 0.9286 26.6275 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 -0.02 0.02 0.03 0.06 -0.02 0.00 0.04 0.00 0.01 5 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 -0.01 6 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 -0.01 0.00 0.01 7 1 0.12 0.02 -0.03 -0.49 0.14 0.29 0.02 0.00 -0.02 8 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 -0.13 0.05 0.00 9 1 0.27 0.08 -0.09 0.28 0.01 -0.07 0.13 0.05 0.00 10 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 0.07 0.02 0.11 11 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 12 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 -0.07 0.02 -0.11 13 1 0.19 0.10 0.02 0.10 -0.02 0.04 0.06 0.02 0.00 14 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 -0.02 0.00 0.02 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 17 6 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 19 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 -0.40 0.20 0.48 20 1 0.38 0.18 -0.33 -0.01 0.02 0.05 0.40 0.20 -0.48 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 22 8 0.00 -0.01 0.00 0.03 -0.04 0.02 0.01 0.03 0.01 23 8 0.00 0.01 0.00 -0.03 -0.04 -0.02 -0.01 0.03 -0.01 19 20 21 A A A Frequencies -- 837.5954 849.3898 866.8155 Red. masses -- 1.9909 1.6201 3.8471 Frc consts -- 0.8229 0.6886 1.7031 IR Inten -- 0.6361 1.7943 11.9659 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 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 5 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 6 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 7 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 8 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 9 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 10 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 11 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 12 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 13 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 14 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 20 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 21 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8656 961.4593 961.7321 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6572 0.1783 0.7985 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 0.12 -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 0.02 0.10 0.00 4 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 0.07 -0.04 0.01 5 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 6 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 7 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.04 0.11 0.11 8 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 0.53 -0.12 -0.32 9 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 -0.53 -0.12 0.32 10 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 11 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 12 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 13 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 14 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.11 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 17 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 -0.01 0.01 20 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 21 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1307 1008.1363 1016.8960 Red. masses -- 3.5435 1.7772 5.8220 Frc consts -- 1.9730 1.0642 3.5471 IR Inten -- 62.0298 6.3563 2.3011 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 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 5 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 6 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 7 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 8 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 9 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 10 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 11 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 12 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 13 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 14 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 15 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 16 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 17 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 18 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 19 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 20 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 21 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 0.20 22 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 23 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 28 29 30 A A A Frequencies -- 1024.9467 1051.8550 1072.3361 Red. masses -- 2.8539 2.0157 1.8905 Frc consts -- 1.7664 1.3140 1.2808 IR Inten -- 4.6110 5.3939 82.6218 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 -0.03 -0.15 -0.05 -0.10 -0.01 0.14 0.01 -0.01 0.01 5 6 -0.03 0.15 -0.05 0.10 -0.01 -0.14 0.01 0.01 0.01 6 6 0.04 -0.14 -0.04 -0.08 0.04 0.04 -0.04 -0.01 0.01 7 1 -0.19 0.16 -0.33 -0.12 0.07 0.08 0.13 -0.02 -0.06 8 1 0.17 0.11 0.07 -0.06 -0.02 -0.04 -0.03 -0.10 0.05 9 1 0.17 -0.11 0.07 0.06 -0.02 0.04 -0.03 0.10 0.05 10 1 -0.04 -0.18 -0.05 -0.21 0.05 -0.40 -0.05 -0.14 -0.04 11 1 -0.18 -0.30 -0.14 0.40 -0.13 0.19 0.02 0.05 0.04 12 1 -0.04 0.18 -0.05 0.21 0.05 0.40 -0.05 0.14 -0.04 13 1 -0.18 0.30 -0.14 -0.40 -0.13 -0.19 0.02 -0.05 0.04 14 1 -0.19 -0.16 -0.33 0.12 0.07 -0.08 0.13 0.02 -0.06 15 6 0.03 0.00 0.02 0.00 -0.01 0.00 -0.13 0.00 -0.01 16 6 -0.02 0.02 -0.03 0.03 -0.01 0.01 -0.06 0.10 -0.05 17 6 -0.02 -0.02 -0.03 -0.03 -0.01 -0.01 -0.06 -0.10 -0.05 18 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 19 1 -0.05 0.10 0.04 0.01 0.01 0.03 0.27 0.52 0.16 20 1 -0.05 -0.10 0.04 -0.01 0.01 -0.03 0.27 -0.52 0.16 21 1 0.03 0.00 0.01 0.00 0.04 0.00 -0.20 0.00 -0.11 22 8 0.01 -0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 23 8 0.01 0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1080.1953 1111.3723 1163.9728 Red. masses -- 3.0190 1.7462 1.5058 Frc consts -- 2.0755 1.2707 1.2020 IR Inten -- 1.4123 4.7892 9.4575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 -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 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 7 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 8 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 9 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 10 1 0.01 -0.03 0.05 0.08 0.24 0.07 0.01 0.02 0.01 11 1 -0.03 0.03 -0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 12 1 -0.01 -0.03 -0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 13 1 0.03 0.03 0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 14 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 15 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 16 6 0.13 0.00 0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 17 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 18 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 19 1 0.60 -0.07 -0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 20 1 -0.60 -0.07 0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 21 1 0.00 0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 22 8 0.12 0.05 0.09 0.01 0.00 0.00 0.03 0.02 -0.04 23 8 -0.12 0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6568 1191.3285 1198.8403 Red. masses -- 1.1793 1.1627 1.9769 Frc consts -- 0.9801 0.9723 1.6740 IR Inten -- 65.3868 0.0072 235.5220 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 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 7 1 0.22 -0.02 0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 8 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.13 9 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 -0.03 -0.21 -0.13 10 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 11 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 12 1 0.03 -0.01 0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 13 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 14 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 15 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 16 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 17 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 18 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 0.04 19 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 0.37 0.35 0.20 20 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 21 1 0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 -0.05 22 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 23 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 37 38 39 A A A Frequencies -- 1212.6000 1233.9256 1290.5940 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3215 4.8137 3.6961 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 0.02 0.00 -0.03 -0.04 0.00 0.03 5 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 6 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -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 0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 9 1 0.00 0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 10 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.48 0.15 11 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 12 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.48 -0.15 13 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.42 0.14 14 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.01 -0.01 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 0.01 17 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 18 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 -0.03 -0.06 -0.04 20 1 0.03 -0.08 0.02 0.11 -0.06 0.01 0.03 -0.06 0.04 21 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 22 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0092 1324.0194 1370.2917 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8539 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 -0.01 0.06 0.13 0.05 0.05 0.08 0.05 5 6 0.00 0.00 0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 6 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 7 1 0.00 0.00 -0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 8 1 0.00 0.01 -0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 9 1 0.00 0.01 0.01 0.04 0.14 0.12 0.03 0.23 0.13 10 1 -0.02 -0.06 -0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 11 1 0.00 0.07 0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 12 1 0.02 -0.06 0.03 -0.13 0.27 -0.14 0.13 -0.29 0.13 13 1 0.00 0.07 -0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 14 1 0.00 0.00 0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 17 6 -0.06 0.06 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.46 -0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 20 1 0.36 -0.46 0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 21 1 0.00 0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1420 1459.6273 1461.2515 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5775 IR Inten -- 2.7880 5.4389 58.7385 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 -0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 5 6 0.06 -0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 6 6 -0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 7 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 8 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 9 1 0.06 0.40 0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 10 1 0.06 0.18 0.09 0.01 0.01 0.01 0.12 0.24 0.05 11 1 0.11 0.23 0.08 0.01 0.00 0.00 0.02 0.20 0.10 12 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 13 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 14 1 0.15 0.05 0.32 0.01 0.00 0.01 0.18 -0.04 0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 16 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 17 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 18 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 19 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 20 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 21 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 22 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 23 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 46 47 48 A A A Frequencies -- 1483.5662 1518.1606 1539.0055 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6953 0.8049 9.8826 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 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 5 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 6 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 7 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 8 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 9 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 10 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 11 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 12 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 13 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 14 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 19 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 20 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 21 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9711 1573.4512 1613.1524 Red. masses -- 2.6884 1.2358 3.8026 Frc consts -- 3.8992 1.8026 5.8301 IR Inten -- 18.6479 1.1805 1.7837 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 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 5 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 6 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 7 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 8 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 9 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 10 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 11 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 12 1 0.06 0.04 0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 13 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 14 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 15 6 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 17 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 18 1 0.38 0.00 -0.12 0.66 0.00 -0.19 0.00 0.00 0.00 19 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 20 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 21 1 0.23 0.00 0.36 0.38 0.00 0.57 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6930 3016.5032 3032.3303 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7450 IR Inten -- 203.6950 36.2155 76.5004 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 -0.04 0.03 -0.02 -0.03 0.03 -0.02 5 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 6 6 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 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 11 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.16 0.42 12 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 13 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.42 14 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 15 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4195 3058.2851 3111.5323 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2506 IR Inten -- 3.7202 54.7724 40.9651 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 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 5 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 6 6 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.36 0.13 0.09 -0.42 0.15 0.10 0.00 0.00 0.00 11 1 -0.11 -0.20 0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 12 1 0.36 0.13 -0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 13 1 0.11 -0.21 -0.54 -0.10 0.19 0.49 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.01 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3559 3163.3333 3182.8084 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0054 2.4060 29.6837 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 7 1 0.09 0.62 -0.03 0.09 0.67 -0.03 0.04 0.31 -0.02 8 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 0.26 0.31 0.49 9 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 -0.26 0.31 -0.49 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 12 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 14 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 -0.04 0.31 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6402 3240.2268 3259.6095 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2836 0.3590 8.2301 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 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 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.21 -0.43 0.52 -0.20 0.44 -0.51 20 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 -0.20 -0.44 -0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.879681806.479981945.99029 X 0.99964 0.00000 0.02683 Y 0.00000 1.00000 -0.00001 Z -0.02683 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 0.04795 0.04451 Rotational constants (GHZ): 1.95344 0.99904 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.1 (Joules/Mol) 121.38794 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 160.01 189.70 233.98 241.26 (Kelvin) 334.60 380.66 562.78 759.00 790.30 838.20 859.49 1008.57 1071.33 1123.97 1176.32 1177.47 1205.11 1222.08 1247.15 1332.11 1383.32 1383.72 1398.68 1450.48 1463.08 1474.67 1513.38 1542.85 1554.16 1599.01 1674.70 1708.77 1714.05 1724.86 1744.66 1775.34 1856.87 1877.61 1904.97 1971.54 2021.68 2100.08 2102.41 2134.52 2184.29 2214.28 2257.40 2263.84 2320.96 4268.40 4340.07 4362.84 4364.41 4400.18 4476.80 4547.04 4551.33 4579.35 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 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= -500.332148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.631 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 25.099 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 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 0.132906D-72 -72.876457 -167.804243 Total V=0 0.126303D+17 16.101413 37.074873 Vib (Bot) 0.279462D-86 -86.553677 -199.297207 Vib (Bot) 1 0.313228D+01 0.495861 1.141763 Vib (Bot) 2 0.184115D+01 0.265089 0.610390 Vib (Bot) 3 0.154550D+01 0.189069 0.435347 Vib (Bot) 4 0.124215D+01 0.094173 0.216841 Vib (Bot) 5 0.120275D+01 0.080174 0.184607 Vib (Bot) 6 0.845974D+00 -0.072643 -0.167266 Vib (Bot) 7 0.732478D+00 -0.135205 -0.311321 Vib (Bot) 8 0.458606D+00 -0.338560 -0.779563 Vib (Bot) 9 0.303862D+00 -0.517324 -1.191182 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252117 Vib (Bot) 11 0.260887D+00 -0.583548 -1.343669 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383771 Vib (V=0) 0.265578D+03 2.424192 5.581909 Vib (V=0) 1 0.367194D+01 0.564896 1.300720 Vib (V=0) 2 0.240783D+01 0.381626 0.878727 Vib (V=0) 3 0.212437D+01 0.327230 0.753474 Vib (V=0) 4 0.183900D+01 0.264582 0.609223 Vib (V=0) 5 0.180254D+01 0.255884 0.589194 Vib (V=0) 6 0.148269D+01 0.171049 0.393856 Vib (V=0) 7 0.138686D+01 0.142033 0.327044 Vib (V=0) 8 0.117847D+01 0.071318 0.164216 Vib (V=0) 9 0.108509D+01 0.035466 0.081664 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645121D+06 5.809641 13.377193 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001796 -0.000000552 -0.000001452 2 6 0.000000884 -0.000000429 0.000000572 3 6 -0.000000164 -0.000001328 -0.000001461 4 6 -0.000000121 0.000001120 -0.000001792 5 6 -0.000000419 -0.000001242 -0.000001246 6 6 0.000000931 0.000001653 0.000001534 7 1 0.000002155 -0.000000419 0.000001001 8 1 0.000000873 0.000000243 -0.000000208 9 1 0.000000588 -0.000000085 -0.000000365 10 1 -0.000000158 0.000000365 -0.000000872 11 1 -0.000000585 0.000000324 -0.000001133 12 1 -0.000000129 0.000000021 -0.000002198 13 1 -0.000001724 -0.000000786 -0.000001147 14 1 -0.000000472 -0.000000022 0.000000018 15 6 0.000000977 -0.000013369 0.000002593 16 6 -0.000002760 -0.000002948 0.000000592 17 6 -0.000001742 -0.000000644 -0.000000922 18 1 0.000001107 0.000001545 0.000002570 19 1 -0.000002777 0.000000098 -0.000000899 20 1 0.000001397 -0.000000844 0.000001110 21 1 -0.000000649 -0.000002849 0.000002880 22 8 0.000006065 0.000010173 0.000001418 23 8 -0.000001481 0.000009974 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013369 RMS 0.000002786 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009064 RMS 0.000001406 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 --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11816 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56945 -0.56944 0.17308 -0.17306 -0.15255 D79 D11 D5 D17 D44 1 0.15254 0.12040 -0.12039 -0.11464 0.11463 Angle between quadratic step and forces= 70.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014814 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 0.00000 0.00000 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 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34821 0.00000 0.00000 0.00012 0.00012 4.34833 R9 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34849 0.00000 0.00000 -0.00017 -0.00017 4.34832 R17 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R18 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R19 2.68435 0.00001 0.00000 0.00005 0.00005 2.68440 R20 2.68443 -0.00001 0.00000 -0.00003 -0.00003 2.68440 R21 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63215 0.00000 0.00000 -0.00002 -0.00002 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 A1 2.06893 0.00000 0.00000 0.00000 0.00000 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 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A8 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A9 1.69855 0.00000 0.00000 -0.00006 -0.00006 1.69849 A10 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A11 1.64392 0.00000 0.00000 0.00001 0.00001 1.64393 A12 1.73619 0.00000 0.00000 0.00007 0.00007 1.73626 A13 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A14 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A15 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A16 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A17 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A18 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A19 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A20 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A21 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A22 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A23 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A24 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A25 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A26 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A27 1.69847 0.00000 0.00000 0.00002 0.00002 1.69849 A28 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A29 1.64392 0.00000 0.00000 0.00001 0.00001 1.64394 A30 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A31 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93005 A32 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A33 1.91219 0.00000 0.00000 0.00002 0.00002 1.91220 A34 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A35 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A36 1.87259 0.00000 0.00000 0.00002 0.00002 1.87260 A37 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A38 1.54601 0.00000 0.00000 0.00004 0.00004 1.54605 A39 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A40 2.22088 0.00000 0.00000 0.00000 0.00000 2.22089 A41 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A42 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A43 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A44 1.54601 0.00000 0.00000 0.00004 0.00004 1.54605 A45 1.78489 0.00000 0.00000 -0.00005 -0.00005 1.78483 A46 2.22092 0.00000 0.00000 -0.00003 -0.00003 2.22089 A47 1.90153 0.00000 0.00000 0.00002 0.00002 1.90156 A48 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A49 1.84719 0.00000 0.00000 0.00002 0.00002 1.84721 A50 1.84715 0.00000 0.00000 0.00006 0.00006 1.84721 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.89298 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D3 2.89300 0.00000 0.00000 -0.00001 -0.00001 2.89298 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.58098 0.00000 0.00000 0.00001 0.00001 -0.58096 D6 2.98723 0.00000 0.00000 0.00001 0.00001 2.98724 D7 1.15230 0.00000 0.00000 0.00004 0.00004 1.15235 D8 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D9 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D10 -1.73974 0.00000 0.00000 0.00004 0.00004 -1.73970 D11 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D12 -2.98721 0.00000 0.00000 -0.00003 -0.00003 -2.98724 D13 -1.15236 0.00000 0.00000 0.00002 0.00002 -1.15234 D14 -2.81018 0.00000 0.00000 -0.00001 -0.00001 -2.81018 D15 -0.09517 0.00000 0.00000 -0.00003 -0.00003 -0.09520 D16 1.73968 0.00000 0.00000 0.00001 0.00001 1.73970 D17 -0.55049 0.00000 0.00000 0.00002 0.00002 -0.55047 D18 1.55808 0.00000 0.00000 0.00001 0.00001 1.55809 D19 -2.72543 0.00000 0.00000 0.00001 0.00001 -2.72542 D20 3.00530 0.00000 0.00000 0.00004 0.00004 3.00534 D21 -1.16931 0.00000 0.00000 0.00003 0.00003 -1.16928 D22 0.83036 0.00000 0.00000 0.00003 0.00003 0.83039 D23 1.21347 0.00000 0.00000 -0.00005 -0.00005 1.21342 D24 -2.96114 0.00000 0.00000 -0.00006 -0.00006 -2.96120 D25 -0.96147 0.00000 0.00000 -0.00006 -0.00006 -0.96153 D26 0.99640 0.00000 0.00000 0.00011 0.00011 0.99651 D27 -3.03999 0.00000 0.00000 0.00012 0.00012 -3.03987 D28 -1.00157 0.00000 0.00000 0.00012 0.00012 -1.00145 D29 -1.12717 0.00000 0.00000 0.00011 0.00011 -1.12706 D30 1.11963 0.00000 0.00000 0.00013 0.00013 1.11975 D31 -3.12514 0.00000 0.00000 0.00013 0.00013 -3.12502 D32 3.11056 0.00000 0.00000 0.00010 0.00010 3.11066 D33 -0.92584 0.00000 0.00000 0.00012 0.00012 -0.92572 D34 1.11258 0.00000 0.00000 0.00012 0.00012 1.11270 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 2.09731 0.00000 0.00000 0.00001 0.00001 2.09732 D37 -2.16733 0.00000 0.00000 0.00001 0.00001 -2.16732 D38 -2.09732 0.00000 0.00000 0.00000 0.00000 -2.09732 D39 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D40 2.01853 0.00000 0.00000 0.00002 0.00002 2.01855 D41 2.16732 0.00000 0.00000 0.00000 0.00000 2.16732 D42 -2.01857 0.00000 0.00000 0.00002 0.00002 -2.01855 D43 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D44 0.55048 0.00000 0.00000 0.00000 0.00000 0.55048 D45 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D46 -1.21339 0.00000 0.00000 -0.00003 -0.00003 -1.21342 D47 -1.55807 0.00000 0.00000 -0.00002 -0.00002 -1.55809 D48 1.16930 0.00000 0.00000 -0.00002 -0.00002 1.16928 D49 2.96125 0.00000 0.00000 -0.00005 -0.00005 2.96120 D50 2.72545 0.00000 0.00000 -0.00002 -0.00002 2.72543 D51 -0.83036 0.00000 0.00000 -0.00003 -0.00003 -0.83039 D52 0.96158 0.00000 0.00000 -0.00006 -0.00006 0.96153 D53 -0.99660 0.00000 0.00000 0.00009 0.00009 -0.99651 D54 3.03977 0.00000 0.00000 0.00010 0.00010 3.03987 D55 1.00135 0.00000 0.00000 0.00010 0.00010 1.00145 D56 1.12696 0.00000 0.00000 0.00010 0.00010 1.12706 D57 -1.11986 0.00000 0.00000 0.00011 0.00011 -1.11975 D58 3.12491 0.00000 0.00000 0.00011 0.00011 3.12502 D59 -3.11076 0.00000 0.00000 0.00010 0.00010 -3.11066 D60 0.92561 0.00000 0.00000 0.00011 0.00011 0.92572 D61 -1.11281 0.00000 0.00000 0.00011 0.00011 -1.11270 D62 2.37638 0.00000 0.00000 -0.00034 -0.00034 2.37604 D63 -1.78288 0.00000 0.00000 -0.00037 -0.00037 -1.78325 D64 0.30180 0.00000 0.00000 -0.00036 -0.00036 0.30144 D65 -2.37634 0.00000 0.00000 0.00031 0.00031 -2.37604 D66 1.78293 0.00000 0.00000 0.00032 0.00032 1.78325 D67 -0.30174 0.00000 0.00000 0.00030 0.00030 -0.30144 D68 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D69 1.77289 0.00000 0.00000 -0.00004 -0.00004 1.77285 D70 -1.91787 0.00000 0.00000 -0.00007 -0.00007 -1.91794 D71 -1.77270 0.00000 0.00000 -0.00015 -0.00015 -1.77285 D72 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00000 D73 2.59250 0.00000 0.00000 -0.00011 -0.00011 2.59240 D74 1.91807 0.00000 0.00000 -0.00013 -0.00013 1.91794 D75 -2.59233 0.00000 0.00000 -0.00006 -0.00006 -2.59239 D76 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D77 2.16081 0.00000 0.00000 -0.00016 -0.00016 2.16065 D78 0.18730 0.00000 0.00000 -0.00013 -0.00013 0.18717 D79 -2.47163 0.00000 0.00000 -0.00011 -0.00011 -2.47174 D80 -2.16092 0.00000 0.00000 0.00026 0.00026 -2.16065 D81 -0.18744 0.00000 0.00000 0.00027 0.00027 -0.18717 D82 2.47150 0.00000 0.00000 0.00024 0.00024 2.47174 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000844 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-3.351867D-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(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,16) 2.301 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3011 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.762 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.1312 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5413 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7621 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1309 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6688 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.0008 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.32 -DE/DX = 0.0 ! ! A10 A(4,3,7) 115.9489 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1897 -DE/DX = 0.0 ! ! A12 A(7,3,16) 99.4762 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.825 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0586 -DE/DX = 0.0 ! ! A15 A(3,4,11) 110.1646 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1844 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.9628 -DE/DX = 0.0 ! ! A18 A(10,4,11) 105.3236 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8256 -DE/DX = 0.0 ! ! A20 A(4,5,12) 109.1838 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9634 -DE/DX = 0.0 ! ! A22 A(6,5,12) 108.0572 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.1652 -DE/DX = 0.0 ! ! A24 A(12,5,13) 105.3237 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6687 -DE/DX = 0.0 ! ! A26 A(1,6,14) 119.001 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.3153 -DE/DX = 0.0 ! ! A28 A(5,6,14) 115.9482 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.1899 -DE/DX = 0.0 ! ! A30 A(14,6,17) 99.4823 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5844 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5623 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5602 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8899 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8905 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2914 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.0514 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.5798 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.2637 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2473 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9515 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4621 -DE/DX = 0.0 ! ! A43 A(6,17,16) 107.0492 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.5797 -DE/DX = 0.0 ! ! A45 A(6,17,22) 102.2665 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2491 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9497 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4622 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8361 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.834 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.7553 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 165.7565 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.2875 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 171.1556 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 66.0221 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 161.0109 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) 5.454 -DE/DX = 0.0 ! ! D10 D(9,1,6,17) -99.6795 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.2868 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -171.1546 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -66.0255 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -161.0112 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -5.4526 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 99.6766 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.5408 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.2716 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -156.1558 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) 172.191 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -66.9967 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 47.576 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 69.5269 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.6608 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -55.0881 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 57.0898 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -174.1784 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -57.3857 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -64.5821 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 64.1498 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -179.0575 -DE/DX = 0.0 ! ! D32 D(7,3,16,17) 178.2217 -DE/DX = 0.0 ! ! D33 D(7,3,16,19) -53.0464 -DE/DX = 0.0 ! ! D34 D(7,3,16,23) 63.7462 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0006 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) 120.1669 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -124.1787 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.1675 -DE/DX = 0.0 ! ! D39 D(10,4,5,12) -0.0012 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6532 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 124.1782 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -115.6555 -DE/DX = 0.0 ! ! D43 D(11,4,5,13) -0.0011 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.5402 -DE/DX = 0.0 ! ! D45 D(4,5,6,14) -172.1931 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -69.5221 -DE/DX = 0.0 ! ! D47 D(12,5,6,1) -89.2708 -DE/DX = 0.0 ! ! D48 D(12,5,6,14) 66.9959 -DE/DX = 0.0 ! ! D49 D(12,5,6,17) 169.667 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 156.1568 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) -47.5764 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) 55.0946 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -57.1009 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 174.1659 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 57.373 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 64.5702 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -64.163 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 179.0441 -DE/DX = 0.0 ! ! D59 D(14,6,17,16) -178.2332 -DE/DX = 0.0 ! ! D60 D(14,6,17,20) 53.0336 -DE/DX = 0.0 ! ! D61 D(14,6,17,22) -63.7593 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1563 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1515 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2916 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1544 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1543 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2884 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0062 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 101.5794 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -109.8861 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -101.5683 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0049 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5395 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 109.8971 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5297 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0049 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 123.8052 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7314 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.6138 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -123.8114 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7395 -DE/DX = 0.0 ! ! 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THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 10 minutes 11.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:14:43 2018.