Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7796. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2 _exots_b3lyptsopt_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.73375 0.60372 0. C -0.85145 -0.05756 0.8106 C -0.8308 2.67119 0.83 C -1.72446 2.03482 0.01091 H -2.30647 0.08914 -0.76512 H -2.29087 2.5688 -0.74536 C 0.94001 0.62671 -0.30383 H 0.59854 -0.11761 -0.9946 C 0.94152 2.00395 -0.28967 H 0.61236 2.76073 -0.97363 H -0.65276 3.74403 0.74801 H -0.68406 -1.1302 0.70905 C -0.39628 2.06387 2.1383 H 0.60507 2.44645 2.42151 H -1.09074 2.43108 2.92373 C -0.40327 0.52371 2.1255 H 0.5967 0.12753 2.39511 H -1.09533 0.14972 2.90981 O 1.99376 0.14031 0.50034 O 2. 2.46988 0.52222 C 2.67816 1.29841 1.05177 H 2.56314 1.28824 2.14296 H 3.71092 1.29909 0.67828 Add virtual bond connecting atoms C7 and C2 Dist= 4.19D+00. Add virtual bond connecting atoms H8 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and C3 Dist= 4.37D+00. Add virtual bond connecting atoms H10 and H11 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3685 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4312 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.218 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.3162 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0904 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5059 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3691 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.3117 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5064 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0713 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3773 calculate D2E/DX2 analytically ! ! R16 R(7,19) 1.412 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0718 calculate D2E/DX2 analytically ! ! R18 R(9,20) 1.413 calculate D2E/DX2 analytically ! ! R19 R(10,11) 2.3519 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.1087 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.1109 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.5402 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1089 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1108 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4538 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4535 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0973 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.3259 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.9124 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.871 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.2462 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 87.3912 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 121.2759 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 121.5042 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 97.6259 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 94.546 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 78.8021 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 120.2799 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 114.5424 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 94.6107 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 87.6338 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 121.2527 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 121.3634 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 97.3871 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 95.0119 calculate D2E/DX2 analytically ! ! A19 A(10,3,13) 120.8744 calculate D2E/DX2 analytically ! ! A20 A(11,3,13) 114.5065 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 118.2665 calculate D2E/DX2 analytically ! ! A22 A(1,4,6) 118.9004 calculate D2E/DX2 analytically ! ! A23 A(3,4,6) 121.9271 calculate D2E/DX2 analytically ! ! A24 A(2,7,9) 107.711 calculate D2E/DX2 analytically ! ! A25 A(2,7,19) 102.1421 calculate D2E/DX2 analytically ! ! A26 A(8,7,9) 134.5632 calculate D2E/DX2 analytically ! ! A27 A(8,7,19) 111.4539 calculate D2E/DX2 analytically ! ! A28 A(9,7,19) 109.7424 calculate D2E/DX2 analytically ! ! A29 A(3,9,7) 107.9158 calculate D2E/DX2 analytically ! ! A30 A(3,9,20) 102.1829 calculate D2E/DX2 analytically ! ! A31 A(7,9,10) 134.356 calculate D2E/DX2 analytically ! ! A32 A(7,9,20) 109.6607 calculate D2E/DX2 analytically ! ! A33 A(10,9,20) 111.3386 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 89.6147 calculate D2E/DX2 analytically ! ! A35 A(3,13,14) 110.0742 calculate D2E/DX2 analytically ! ! A36 A(3,13,15) 107.4856 calculate D2E/DX2 analytically ! ! A37 A(3,13,16) 113.2419 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.6604 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 110.5648 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 109.4868 calculate D2E/DX2 analytically ! ! A41 A(2,16,13) 113.2404 calculate D2E/DX2 analytically ! ! A42 A(2,16,17) 110.0462 calculate D2E/DX2 analytically ! ! A43 A(2,16,18) 107.5259 calculate D2E/DX2 analytically ! ! A44 A(13,16,17) 110.5582 calculate D2E/DX2 analytically ! ! A45 A(13,16,18) 109.4884 calculate D2E/DX2 analytically ! ! A46 A(17,16,18) 105.656 calculate D2E/DX2 analytically ! ! A47 A(7,19,21) 107.0331 calculate D2E/DX2 analytically ! ! A48 A(9,20,21) 107.0426 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 106.5106 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 108.6905 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 108.3115 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 108.7159 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 108.322 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 115.8985 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.8556 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -93.2203 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -168.439 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 31.1184 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 102.2152 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 75.8504 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) 0.6318 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -159.8109 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.1435 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 169.4643 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -169.2663 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0545 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 58.32 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,19) 173.8778 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.3243 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -63.7665 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -63.7906 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,19) 51.7671 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,13) -29.5469 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -153.8458 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 91.5419 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,13) 68.2607 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) -56.0382 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -170.6505 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,13) 77.6732 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) -46.6256 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,18) -161.238 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,13) 168.7848 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) 44.486 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,18) -70.1264 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 67.2147 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -101.7655 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,1) 93.6739 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -75.3063 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) 168.7416 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,6) -0.2386 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -31.5165 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,6) 159.5032 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,7) -58.442 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,20) -174.0073 calculate D2E/DX2 analytically ! ! D41 D(11,3,9,7) 179.1931 calculate D2E/DX2 analytically ! ! D42 D(11,3,9,20) 63.6278 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,7) 63.6466 calculate D2E/DX2 analytically ! ! D44 D(13,3,9,20) -51.9187 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,14) 154.5308 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,15) -90.8592 calculate D2E/DX2 analytically ! ! D47 D(4,3,13,16) 30.2006 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,14) 56.0223 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,15) 170.6323 calculate D2E/DX2 analytically ! ! D50 D(9,3,13,16) -68.3078 calculate D2E/DX2 analytically ! ! D51 D(10,3,13,14) 46.5866 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,15) 161.1966 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,16) -77.7436 calculate D2E/DX2 analytically ! ! D54 D(11,3,13,14) -44.4537 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,15) 70.1564 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,16) -168.7838 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,3) 0.0555 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,10) -96.5519 calculate D2E/DX2 analytically ! ! D59 D(2,7,9,20) 110.6055 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,3) 95.6074 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,10) -1.0 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,20) -153.8426 calculate D2E/DX2 analytically ! ! D63 D(19,7,9,3) -110.383 calculate D2E/DX2 analytically ! ! D64 D(19,7,9,10) 153.0096 calculate D2E/DX2 analytically ! ! D65 D(19,7,9,20) 0.167 calculate D2E/DX2 analytically ! ! D66 D(2,7,19,21) -113.5704 calculate D2E/DX2 analytically ! ! D67 D(8,7,19,21) 160.897 calculate D2E/DX2 analytically ! ! D68 D(9,7,19,21) 0.4979 calculate D2E/DX2 analytically ! ! D69 D(7,9,10,11) 126.9404 calculate D2E/DX2 analytically ! ! D70 D(11,9,10,3) -19.5245 calculate D2E/DX2 analytically ! ! D71 D(20,9,10,11) -80.541 calculate D2E/DX2 analytically ! ! D72 D(3,9,20,21) 113.5257 calculate D2E/DX2 analytically ! ! D73 D(7,9,20,21) -0.7623 calculate D2E/DX2 analytically ! ! D74 D(10,9,20,21) -160.252 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,2) -0.3677 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,17) 123.652 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,18) -120.3425 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,2) -124.4305 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) -0.4108 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 115.5946 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,2) 119.5559 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -116.4244 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) -0.419 calculate D2E/DX2 analytically ! ! D84 D(7,19,21,20) -0.9431 calculate D2E/DX2 analytically ! ! D85 D(7,19,21,22) 116.0307 calculate D2E/DX2 analytically ! ! D86 D(7,19,21,23) -117.2679 calculate D2E/DX2 analytically ! ! D87 D(9,20,21,19) 1.0404 calculate D2E/DX2 analytically ! ! D88 D(9,20,21,22) -115.9165 calculate D2E/DX2 analytically ! ! D89 D(9,20,21,23) 117.3582 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 -1.733746 0.603715 0.000000 2 6 0 -0.851446 -0.057561 0.810603 3 6 0 -0.830801 2.671190 0.830001 4 6 0 -1.724459 2.034818 0.010908 5 1 0 -2.306473 0.089135 -0.765122 6 1 0 -2.290866 2.568801 -0.745360 7 6 0 0.940007 0.626712 -0.303831 8 1 0 0.598541 -0.117608 -0.994604 9 6 0 0.941522 2.003954 -0.289672 10 1 0 0.612357 2.760732 -0.973628 11 1 0 -0.652759 3.744032 0.748010 12 1 0 -0.684059 -1.130200 0.709045 13 6 0 -0.396284 2.063867 2.138296 14 1 0 0.605067 2.446447 2.421506 15 1 0 -1.090740 2.431079 2.923726 16 6 0 -0.403271 0.523711 2.125496 17 1 0 0.596699 0.127527 2.395106 18 1 0 -1.095327 0.149722 2.909811 19 8 0 1.993765 0.140305 0.500342 20 8 0 1.999999 2.469878 0.522221 21 6 0 2.678157 1.298411 1.051772 22 1 0 2.563144 1.288236 2.142964 23 1 0 3.710918 1.299088 0.678275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368509 0.000000 3 C 2.403885 2.728898 0.000000 4 C 1.431175 2.404104 1.369126 0.000000 5 H 1.085459 2.149775 3.374764 2.174085 0.000000 6 H 2.174283 3.375015 2.150357 1.085309 2.479794 7 C 2.691059 2.217994 2.932785 3.030050 3.322862 8 H 2.636116 2.316212 3.626237 3.322698 2.921389 9 C 3.033420 2.945366 2.200000 2.683050 3.800271 10 H 3.332398 3.642660 2.311666 2.637607 3.962382 11 H 3.404356 3.807296 1.090601 2.147853 4.287495 12 H 2.147335 1.090361 3.806144 3.403993 2.508420 13 C 2.914302 2.543698 1.506414 2.508121 3.997277 14 H 3.837890 3.314588 2.155253 3.377442 4.918189 15 H 3.507262 3.273512 2.123418 3.007180 4.535450 16 C 2.508844 1.505882 2.544161 2.915556 3.488081 17 H 3.375539 2.154537 3.310216 3.835353 4.291494 18 H 3.013418 2.123468 3.279235 3.514688 3.869842 19 O 3.789384 2.868909 3.806866 4.201656 4.482863 20 O 4.206677 3.821237 2.854590 3.784482 5.086344 21 C 4.588433 3.788789 3.774452 4.583527 5.441506 22 H 4.850168 3.904585 3.892980 4.846296 5.797239 23 H 5.530639 4.761635 4.746883 5.525396 6.305266 6 7 8 9 10 6 H 0.000000 7 C 3.795418 0.000000 8 H 3.953175 1.071344 0.000000 9 C 3.312859 1.377316 2.261767 0.000000 10 H 2.918501 2.260536 2.878450 1.071848 0.000000 11 H 2.508927 3.655264 4.417547 2.578059 2.351900 12 H 4.287159 2.598124 2.360683 3.669178 4.432994 13 C 3.487101 3.132902 3.945069 2.772786 3.344705 14 H 4.293069 3.294098 4.271326 2.767578 3.409657 15 H 3.862831 4.218625 4.970190 3.826023 4.265979 16 C 3.998402 2.777883 3.339153 3.135702 3.954786 17 H 4.915321 2.766100 3.398563 3.293617 4.275790 18 H 4.543295 3.833745 4.264400 4.221803 4.981431 19 O 5.080101 1.411982 2.061076 2.281343 3.308703 20 O 4.475273 2.281054 3.310578 1.413021 2.060997 21 C 5.434590 2.304345 3.243080 2.305030 3.241629 22 H 5.791690 3.009816 3.959848 3.009922 3.960677 23 H 6.297644 3.015720 3.806894 3.017169 3.803455 11 12 13 14 15 11 H 0.000000 12 H 4.874488 0.000000 13 C 2.195821 3.511073 0.000000 14 H 2.463015 4.169745 1.108729 0.000000 15 H 2.578646 4.213420 1.110862 1.768678 0.000000 16 C 3.511436 2.195586 1.540225 2.191183 2.178953 17 H 4.165715 2.462726 2.191205 2.319085 2.904004 18 H 4.217620 2.578898 2.178956 2.899091 2.281404 19 O 4.477977 2.971276 3.477832 3.307211 4.542533 20 O 2.951538 4.494400 2.918684 2.356622 3.914256 21 C 4.143469 4.161744 3.349425 2.737126 4.357951 22 H 4.280054 4.295263 3.059385 2.291965 3.907243 23 H 5.002429 5.021774 4.425568 3.741871 5.420274 16 17 18 19 20 16 C 0.000000 17 H 1.108869 0.000000 18 H 1.110837 1.768719 0.000000 19 O 2.921285 2.354164 3.917668 0.000000 20 O 3.483355 3.311126 4.545850 2.329684 0.000000 21 C 3.353840 2.740070 4.360158 1.453849 1.453498 22 H 3.063400 2.297330 3.907516 2.083301 2.083319 23 H 4.429696 3.744119 5.422249 2.079195 2.079025 21 22 23 21 C 0.000000 22 H 1.097284 0.000000 23 H 1.098224 1.860865 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 -2.029291 -0.703009 -0.705752 2 6 0 -1.146991 -1.364285 0.104851 3 6 0 -1.126346 1.364466 0.124249 4 6 0 -2.020004 0.728094 -0.694844 5 1 0 -2.602018 -1.217589 -1.470874 6 1 0 -2.586411 1.262077 -1.451112 7 6 0 0.644462 -0.680012 -1.009583 8 1 0 0.302996 -1.424332 -1.700356 9 6 0 0.645977 0.697230 -0.995424 10 1 0 0.316812 1.454008 -1.679380 11 1 0 -0.948304 2.437308 0.042258 12 1 0 -0.979604 -2.436924 0.003293 13 6 0 -0.691829 0.757143 1.432544 14 1 0 0.309522 1.139723 1.715754 15 1 0 -1.386285 1.124355 2.217974 16 6 0 -0.698816 -0.783013 1.419744 17 1 0 0.301154 -1.179197 1.689354 18 1 0 -1.390872 -1.157002 2.204059 19 8 0 1.698220 -1.166419 -0.205410 20 8 0 1.704454 1.163154 -0.183531 21 6 0 2.382612 -0.008313 0.346020 22 1 0 2.267599 -0.018488 1.437212 23 1 0 3.415373 -0.007636 -0.027477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003337 1.0897646 1.0128839 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.834804105659 -1.328494462672 -1.333678159054 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 -3.834804105659 -1.328494462672 -1.333678159054 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 -3.834804105659 -1.328494462672 -1.333678159054 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.834804105659 -1.328494462672 -1.333678159054 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.167498661313 -2.578124897784 0.198139513441 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 -2.167498661313 -2.578124897784 0.198139513441 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 -2.167498661313 -2.578124897784 0.198139513441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.167498661313 -2.578124897784 0.198139513441 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.128485584282 2.578467179467 0.234796420967 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 -2.128485584282 2.578467179467 0.234796420967 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 -2.128485584282 2.578467179467 0.234796420967 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.128485584282 2.578467179467 0.234796420967 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.817254386355 1.375898276365 -1.313065026397 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 -3.817254386355 1.375898276365 -1.313065026397 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 -3.817254386355 1.375898276365 -1.313065026397 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.817254386355 1.375898276365 -1.313065026397 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.917101224416 -2.300909803082 -2.779549197300 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.917101224416 -2.300909803082 -2.779549197300 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.887608558525 2.384979839770 -2.742204429462 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.887608558525 2.384979839770 -2.742204429462 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.217856808634 -1.285036118240 -1.907835539735 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.217856808634 -1.285036118240 -1.907835539735 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.217856808634 -1.285036118240 -1.907835539735 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.217856808634 -1.285036118240 -1.907835539735 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.572579671951 -2.691597113386 -3.213207329727 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.572579671951 -2.691597113386 -3.213207329727 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.220719582730 1.317574080644 -1.881078907420 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.220719582730 1.317574080644 -1.881078907420 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.220719582730 1.317574080644 -1.881078907420 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.220719582730 1.317574080644 -1.881078907420 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.598687791734 2.747677205559 -3.173568434364 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 0.598687791734 2.747677205559 -3.173568434364 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.792035089543 4.605844764137 0.079855885605 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 -1.792035089543 4.605844764137 0.079855885605 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.851182947719 -4.605118827669 0.006222706838 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 -1.851182947719 -4.605118827669 0.006222706838 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.307367383205 1.430793086059 2.707115671990 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 C13 Shell 38 SP 3 bf 104 - 107 -1.307367383205 1.430793086059 2.707115671990 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 C13 Shell 39 SP 1 bf 108 - 111 -1.307367383205 1.430793086059 2.707115671990 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.307367383205 1.430793086059 2.707115671990 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.584911724964 2.153764627033 3.242305010085 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.584911724964 2.153764627033 3.242305010085 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.619699077470 2.124723117588 4.191363268543 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.619699077470 2.124723117588 4.191363268543 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.320570719656 -1.479679956679 2.682927177490 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 -1.320570719656 -1.479679956679 2.682927177490 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 -1.320570719656 -1.479679956679 2.682927177490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.320570719656 -1.479679956679 2.682927177490 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.569098767758 -2.228359098017 3.192416240177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.569098767758 -2.228359098017 3.192416240177 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.628366984558 -2.186416824290 4.165067729404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.628366984558 -2.186416824290 4.165067729404 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.209170895831 -2.204212014178 -0.388168806274 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.209170895831 -2.204212014178 -0.388168806274 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.209170895831 -2.204212014178 -0.388168806274 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.209170895831 -2.204212014178 -0.388168806274 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.220951176223 2.198042963116 -0.346823488213 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.220951176223 2.198042963116 -0.346823488213 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.220951176223 2.198042963116 -0.346823488213 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.220951176223 2.198042963116 -0.346823488213 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.502484207990 -0.015708761323 0.653882875183 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.502484207990 -0.015708761323 0.653882875183 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.502484207990 -0.015708761323 0.653882875183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.502484207990 -0.015708761323 0.653882875183 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.285141137457 -0.034936738170 2.715936913579 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.285141137457 -0.034936738170 2.715936913579 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.454119658636 -0.014429296004 -0.051924166271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.454119658636 -0.014429296004 -0.051924166271 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 659.6016854479 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.17D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.474501415 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0092 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= 1.24D-01 1.32D-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= 1.76D-02 4.61D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-04 1.68D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.00D-07 7.21D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.94D-10 3.02D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.24D-13 6.38D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.44D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 -- -19.17131 -19.17093 -10.29392 -10.23696 -10.23628 Alpha occ. eigenvalues -- -10.18631 -10.18597 -10.18058 -10.18038 -10.16689 Alpha occ. eigenvalues -- -10.16635 -1.08861 -0.99925 -0.83487 -0.76158 Alpha occ. eigenvalues -- -0.73516 -0.73367 -0.64280 -0.61267 -0.60224 Alpha occ. eigenvalues -- -0.58609 -0.52904 -0.51165 -0.49463 -0.47009 Alpha occ. eigenvalues -- -0.44288 -0.44258 -0.43565 -0.40991 -0.40332 Alpha occ. eigenvalues -- -0.38868 -0.38283 -0.37189 -0.35609 -0.34767 Alpha occ. eigenvalues -- -0.32549 -0.31694 -0.31412 -0.28147 -0.20019 Alpha occ. eigenvalues -- -0.18192 Alpha virt. eigenvalues -- -0.00471 0.02173 0.08003 0.10663 0.11283 Alpha virt. eigenvalues -- 0.12155 0.12366 0.13092 0.13997 0.14690 Alpha virt. eigenvalues -- 0.16364 0.16735 0.17500 0.19217 0.19285 Alpha virt. eigenvalues -- 0.20300 0.22751 0.23604 0.24658 0.25198 Alpha virt. eigenvalues -- 0.30236 0.32609 0.33172 0.36919 0.43999 Alpha virt. eigenvalues -- 0.46831 0.48966 0.49020 0.51188 0.52874 Alpha virt. eigenvalues -- 0.54286 0.54518 0.55338 0.55894 0.57813 Alpha virt. eigenvalues -- 0.60369 0.61851 0.64962 0.65129 0.67509 Alpha virt. eigenvalues -- 0.69459 0.71352 0.71849 0.75152 0.76409 Alpha virt. eigenvalues -- 0.77632 0.80194 0.80627 0.81566 0.83434 Alpha virt. eigenvalues -- 0.84977 0.85514 0.85871 0.88132 0.88441 Alpha virt. eigenvalues -- 0.89207 0.89318 0.89783 0.91206 0.92822 Alpha virt. eigenvalues -- 0.94492 0.95361 0.99753 1.02653 1.02739 Alpha virt. eigenvalues -- 1.04156 1.09022 1.10139 1.13245 1.17681 Alpha virt. eigenvalues -- 1.17891 1.22129 1.24025 1.27594 1.29778 Alpha virt. eigenvalues -- 1.37801 1.38579 1.41720 1.42253 1.44360 Alpha virt. eigenvalues -- 1.48189 1.48592 1.52207 1.52972 1.60266 Alpha virt. eigenvalues -- 1.64932 1.67287 1.70389 1.73231 1.77871 Alpha virt. eigenvalues -- 1.78480 1.78919 1.86514 1.86808 1.89750 Alpha virt. eigenvalues -- 1.91838 1.92944 1.96157 1.98226 1.98686 Alpha virt. eigenvalues -- 2.00744 2.02860 2.03651 2.04291 2.10946 Alpha virt. eigenvalues -- 2.13165 2.14612 2.17354 2.20521 2.23996 Alpha virt. eigenvalues -- 2.25387 2.26502 2.29453 2.31310 2.33190 Alpha virt. eigenvalues -- 2.37909 2.41038 2.42178 2.44109 2.46733 Alpha virt. eigenvalues -- 2.47374 2.52719 2.54554 2.60105 2.65040 Alpha virt. eigenvalues -- 2.66771 2.69087 2.69961 2.71006 2.73387 Alpha virt. eigenvalues -- 2.76096 2.84557 2.85811 2.87826 2.95538 Alpha virt. eigenvalues -- 3.12835 3.16223 4.01839 4.14463 4.15150 Alpha virt. eigenvalues -- 4.24332 4.27581 4.37342 4.41425 4.46225 Alpha virt. eigenvalues -- 4.49816 4.67477 4.91570 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17131 -19.17093 -10.29392 -10.23696 -10.23628 1 1 C 1S 0.00002 -0.00001 -0.00002 -0.00009 -0.00006 2 2S 0.00012 -0.00003 -0.00007 -0.00014 -0.00013 3 2PX -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00003 0.00000 5 2PZ -0.00003 -0.00001 0.00001 0.00002 -0.00001 6 3S -0.00139 0.00048 0.00030 0.00065 -0.00117 7 3PX -0.00054 0.00024 0.00029 0.00016 -0.00066 8 3PY -0.00005 0.00023 0.00022 -0.00004 -0.00030 9 3PZ -0.00035 0.00020 0.00021 0.00006 -0.00080 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00000 11 4YY 0.00001 0.00000 -0.00003 -0.00005 -0.00007 12 4ZZ 0.00003 -0.00001 -0.00003 -0.00009 -0.00007 13 4XY 0.00001 0.00000 0.00001 -0.00001 -0.00001 14 4XZ -0.00003 0.00000 0.00001 -0.00002 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00005 -0.00008 16 2 C 1S -0.00002 0.00000 0.00005 -0.00004 -0.00026 17 2S -0.00017 0.00003 0.00015 -0.00025 -0.00109 18 2PX 0.00005 0.00001 0.00004 -0.00005 -0.00003 19 2PY -0.00001 -0.00001 0.00006 -0.00005 -0.00015 20 2PZ 0.00001 0.00001 0.00002 -0.00002 -0.00015 21 3S 0.00145 -0.00051 -0.00102 0.00076 0.00494 22 3PX -0.00019 -0.00009 -0.00022 0.00071 0.00104 23 3PY 0.00066 -0.00025 -0.00077 0.00006 0.00172 24 3PZ -0.00028 -0.00015 -0.00032 -0.00004 -0.00010 25 4XX 0.00003 -0.00001 0.00005 -0.00001 -0.00011 26 4YY -0.00001 0.00000 0.00004 -0.00013 -0.00032 27 4ZZ 0.00000 0.00001 0.00005 -0.00007 -0.00023 28 4XY -0.00002 0.00000 -0.00003 0.00005 0.00014 29 4XZ 0.00002 -0.00001 -0.00004 -0.00007 -0.00015 30 4YZ -0.00001 -0.00001 -0.00002 -0.00002 -0.00008 31 3 C 1S 0.00001 -0.00002 0.00005 -0.00013 0.00022 32 2S 0.00003 -0.00017 0.00016 -0.00064 0.00093 33 2PX 0.00001 0.00005 0.00004 -0.00005 0.00000 34 2PY 0.00001 0.00000 -0.00006 0.00010 -0.00012 35 2PZ 0.00000 0.00001 0.00001 -0.00008 0.00014 36 3S -0.00052 0.00143 -0.00110 0.00257 -0.00436 37 3PX -0.00008 -0.00022 -0.00022 0.00108 -0.00073 38 3PY 0.00026 -0.00064 0.00081 -0.00072 0.00157 39 3PZ -0.00015 -0.00030 -0.00032 -0.00008 0.00010 40 4XX -0.00001 0.00004 0.00005 -0.00005 0.00009 41 4YY 0.00000 -0.00001 0.00004 -0.00024 0.00025 42 4ZZ 0.00001 0.00000 0.00006 -0.00015 0.00018 43 4XY 0.00000 0.00002 0.00003 -0.00010 0.00011 44 4XZ -0.00001 0.00002 -0.00004 -0.00013 0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00005 -0.00006 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00003 47 2S -0.00003 0.00012 -0.00008 -0.00018 0.00008 48 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00002 49 2PY -0.00001 -0.00001 0.00005 0.00003 0.00001 50 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00002 51 3S 0.00048 -0.00139 0.00034 0.00020 0.00130 52 3PX 0.00023 -0.00054 0.00030 -0.00009 0.00067 53 3PY -0.00024 0.00005 -0.00025 0.00016 -0.00029 54 3PZ 0.00020 -0.00035 0.00022 -0.00023 0.00076 55 4XX -0.00001 0.00000 -0.00001 -0.00003 -0.00001 56 4YY 0.00000 0.00001 -0.00003 -0.00008 0.00005 57 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00003 58 4XY 0.00000 -0.00001 -0.00001 0.00001 0.00000 59 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00000 60 4YZ 0.00000 -0.00001 0.00000 0.00008 -0.00006 61 5 H 1S 0.00002 0.00002 0.00003 0.00003 -0.00003 62 2S -0.00009 0.00009 0.00012 -0.00013 -0.00039 63 6 H 1S 0.00002 0.00002 0.00003 0.00002 0.00004 64 2S 0.00009 -0.00009 0.00013 -0.00027 0.00031 65 7 C 1S 0.00001 0.00000 -0.00012 0.56367 0.81764 66 2S 0.00026 0.00008 -0.00041 0.02764 0.04165 67 2PX 0.00025 -0.00004 0.00001 0.00025 0.00032 68 2PY -0.00015 -0.00002 -0.00014 -0.00025 0.00013 69 2PZ 0.00019 -0.00002 0.00001 0.00049 0.00086 70 3S -0.00212 0.00008 0.00089 -0.00347 -0.02290 71 3PX -0.00095 0.00039 0.00069 0.00023 -0.00066 72 3PY 0.00079 0.00000 0.00055 0.00171 -0.00574 73 3PZ -0.00085 0.00036 0.00074 -0.00030 -0.00445 74 4XX 0.00014 -0.00003 0.00006 -0.00520 -0.00716 75 4YY 0.00010 -0.00010 -0.00003 -0.00524 -0.00682 76 4ZZ 0.00007 -0.00003 -0.00004 -0.00519 -0.00710 77 4XY -0.00009 -0.00002 0.00004 -0.00008 0.00007 78 4XZ 0.00009 -0.00002 0.00016 0.00013 0.00015 79 4YZ -0.00008 -0.00003 0.00000 0.00010 0.00003 80 8 H 1S 0.00012 0.00006 0.00006 -0.00019 -0.00022 81 2S 0.00009 0.00010 0.00039 0.00136 0.00027 82 9 C 1S 0.00000 0.00001 -0.00012 0.81733 -0.56414 83 2S 0.00008 0.00026 -0.00041 0.04066 -0.02913 84 2PX -0.00004 0.00025 0.00001 0.00035 -0.00021 85 2PY 0.00002 0.00015 0.00013 0.00017 0.00022 86 2PZ -0.00002 0.00019 0.00001 0.00076 -0.00062 87 3S 0.00009 -0.00213 0.00088 -0.01159 0.02025 88 3PX 0.00039 -0.00096 0.00067 -0.00002 0.00067 89 3PY 0.00000 -0.00076 -0.00054 0.00049 -0.00603 90 3PZ 0.00037 -0.00086 0.00072 -0.00190 0.00394 91 4XX -0.00003 0.00014 0.00006 -0.00740 0.00485 92 4YY -0.00010 0.00010 -0.00003 -0.00731 0.00451 93 4ZZ -0.00003 0.00007 -0.00004 -0.00737 0.00478 94 4XY 0.00002 0.00009 -0.00004 0.00005 0.00009 95 4XZ -0.00002 0.00009 0.00016 0.00018 -0.00010 96 4YZ 0.00003 0.00008 0.00000 -0.00010 -0.00001 97 10 H 1S 0.00006 0.00012 0.00006 -0.00025 0.00013 98 2S 0.00010 0.00009 0.00037 0.00138 0.00021 99 11 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00008 100 2S -0.00005 0.00013 -0.00028 -0.00009 -0.00002 101 12 H 1S 0.00002 0.00000 -0.00001 -0.00005 -0.00010 102 2S 0.00013 -0.00005 -0.00027 -0.00010 -0.00001 103 13 C 1S -0.00002 0.00001 -0.00003 -0.00015 0.00014 104 2S -0.00008 0.00003 -0.00008 -0.00025 0.00035 105 2PX -0.00003 0.00004 -0.00008 -0.00016 0.00012 106 2PY 0.00001 -0.00001 0.00007 0.00005 0.00004 107 2PZ 0.00001 -0.00006 0.00002 0.00027 -0.00025 108 3S 0.00073 -0.00026 0.00065 0.00000 -0.00055 109 3PX 0.00009 0.00009 0.00006 0.00098 -0.00154 110 3PY -0.00019 0.00035 -0.00004 -0.00040 0.00096 111 3PZ -0.00035 0.00056 -0.00054 -0.00046 0.00054 112 4XX -0.00003 0.00004 -0.00005 -0.00010 0.00010 113 4YY -0.00001 0.00001 -0.00004 -0.00014 0.00010 114 4ZZ -0.00002 0.00000 -0.00001 -0.00014 0.00015 115 4XY -0.00001 0.00000 0.00002 0.00000 0.00006 116 4XZ 0.00001 -0.00003 0.00003 -0.00002 0.00000 117 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00005 118 14 H 1S -0.00005 0.00010 -0.00008 -0.00008 0.00017 119 2S 0.00001 -0.00053 0.00013 -0.00049 0.00037 120 15 H 1S 0.00000 -0.00004 0.00002 0.00008 -0.00012 121 2S 0.00010 -0.00017 0.00017 0.00071 -0.00079 122 16 C 1S 0.00001 -0.00002 -0.00003 -0.00009 -0.00018 123 2S 0.00003 -0.00008 -0.00007 -0.00011 -0.00041 124 2PX 0.00004 -0.00003 -0.00008 -0.00011 -0.00017 125 2PY 0.00001 -0.00001 -0.00007 -0.00006 0.00001 126 2PZ -0.00006 0.00001 0.00002 0.00016 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0.00164 -0.00021 0.00450 147 3PX -0.00040 0.00010 0.00057 -0.00032 -0.00089 148 3PY 0.00036 0.00008 -0.00013 -0.00062 0.00046 149 3PZ -0.00014 0.00001 0.00042 -0.00010 -0.00017 150 4XX -0.00821 -0.00001 -0.00017 -0.00011 -0.00038 151 4YY -0.00830 -0.00007 -0.00050 0.00002 -0.00043 152 4ZZ -0.00821 0.00000 -0.00006 -0.00006 -0.00042 153 4XY -0.00002 0.00001 -0.00019 0.00003 0.00014 154 4XZ -0.00004 -0.00002 -0.00018 -0.00023 -0.00039 155 4YZ -0.00001 0.00000 -0.00016 0.00006 0.00013 156 20 O 1S -0.00460 0.99270 -0.00008 -0.00007 0.00014 157 2S -0.00005 0.02571 -0.00007 -0.00010 0.00046 158 2PX 0.00000 -0.00018 -0.00008 0.00009 -0.00002 159 2PY 0.00001 -0.00086 0.00000 -0.00003 -0.00004 160 2PZ 0.00002 -0.00016 -0.00005 0.00005 -0.00001 161 3S -0.00025 0.01305 0.00165 0.00146 -0.00433 162 3PX 0.00010 -0.00040 0.00058 -0.00064 0.00074 163 3PY -0.00008 -0.00035 0.00012 0.00041 0.00065 164 3PZ 0.00001 -0.00015 0.00043 -0.00016 0.00015 165 4XX 0.00007 -0.00821 -0.00016 -0.00025 0.00032 166 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0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00194 0.03413 0.00154 0.00001 0.09938 187 2S -0.00116 0.01755 0.00140 0.00001 0.05873 188 23 H 1S -0.00192 0.03395 0.08811 0.00000 0.01288 189 2S -0.00116 0.01716 0.05096 0.00000 0.00862 176 177 178 179 180 176 3S 0.24005 177 3PX 0.00000 0.06170 178 3PY 0.00000 0.00000 0.02859 179 3PZ 0.00000 0.00000 0.00000 0.06525 180 4XX 0.00113 0.00000 0.00000 0.00000 0.00295 181 4YY -0.00810 0.00000 0.00000 0.00000 -0.00035 182 4ZZ 0.00245 0.00000 0.00000 0.00000 -0.00050 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04268 0.00019 0.00000 0.04360 -0.00144 187 2S 0.02631 0.00019 0.00000 0.02797 -0.00552 188 23 H 1S 0.04180 0.04375 0.00000 0.00269 0.00727 189 2S 0.02482 0.03482 0.00000 0.00072 0.00792 181 182 183 184 185 181 4YY 0.00325 182 4ZZ -0.00042 0.00309 183 4XY 0.00000 0.00000 0.00260 184 4XZ 0.00000 0.00000 0.00000 0.00126 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00225 186 22 H 1S -0.00138 0.00902 0.00000 0.00013 0.00000 187 2S -0.00267 0.00945 0.00000 -0.00002 0.00000 188 23 H 1S -0.00141 -0.00144 0.00000 0.00197 0.00000 189 2S -0.00278 -0.00452 0.00000 0.00041 0.00000 186 187 188 189 186 22 H 1S 0.22248 187 2S 0.11622 0.18246 188 23 H 1S -0.00058 -0.01095 0.22292 189 2S -0.01000 -0.04059 0.11309 0.16308 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70159 3 2PX 0.66047 4 2PY 0.73889 5 2PZ 0.68575 6 3S 0.50178 7 3PX 0.31245 8 3PY 0.20337 9 3PZ 0.30369 10 4XX -0.01083 11 4YY 0.00095 12 4ZZ -0.00532 13 4XY 0.00847 14 4XZ 0.00570 15 4YZ 0.00965 16 2 C 1S 1.99275 17 2S 0.70393 18 2PX 0.62517 19 2PY 0.72386 20 2PZ 0.68584 21 3S 0.59339 22 3PX 0.31233 23 3PY 0.25181 24 3PZ 0.25986 25 4XX -0.01467 26 4YY 0.01105 27 4ZZ -0.00515 28 4XY 0.00451 29 4XZ 0.00715 30 4YZ 0.00671 31 3 C 1S 1.99276 32 2S 0.70378 33 2PX 0.62648 34 2PY 0.72287 35 2PZ 0.68523 36 3S 0.59479 37 3PX 0.30990 38 3PY 0.25331 39 3PZ 0.25995 40 4XX -0.01441 41 4YY 0.01092 42 4ZZ -0.00515 43 4XY 0.00455 44 4XZ 0.00727 45 4YZ 0.00667 46 4 C 1S 1.99196 47 2S 0.70132 48 2PX 0.66122 49 2PY 0.73817 50 2PZ 0.68616 51 3S 0.50173 52 3PX 0.31063 53 3PY 0.20459 54 3PZ 0.30390 55 4XX -0.01078 56 4YY 0.00113 57 4ZZ -0.00553 58 4XY 0.00845 59 4XZ 0.00565 60 4YZ 0.00969 61 5 H 1S 0.53351 62 2S 0.35155 63 6 H 1S 0.53351 64 2S 0.35170 65 7 C 1S 1.99233 66 2S 0.70564 67 2PX 0.59626 68 2PY 0.75863 69 2PZ 0.65115 70 3S 0.49238 71 3PX 0.23728 72 3PY 0.16156 73 3PZ 0.28910 74 4XX -0.00755 75 4YY 0.00965 76 4ZZ -0.00622 77 4XY 0.01190 78 4XZ 0.01064 79 4YZ 0.01468 80 8 H 1S 0.53095 81 2S 0.29484 82 9 C 1S 1.99234 83 2S 0.70538 84 2PX 0.59531 85 2PY 0.76078 86 2PZ 0.64959 87 3S 0.49366 88 3PX 0.23665 89 3PY 0.16342 90 3PZ 0.28819 91 4XX -0.00746 92 4YY 0.01007 93 4ZZ -0.00635 94 4XY 0.01169 95 4XZ 0.01075 96 4YZ 0.01463 97 10 H 1S 0.53111 98 2S 0.29479 99 11 H 1S 0.53332 100 2S 0.33874 101 12 H 1S 0.53335 102 2S 0.33914 103 13 C 1S 1.99222 104 2S 0.68091 105 2PX 0.71984 106 2PY 0.69010 107 2PZ 0.69587 108 3S 0.58746 109 3PX 0.33878 110 3PY 0.26241 111 3PZ 0.28689 112 4XX 0.00491 113 4YY -0.00231 114 4ZZ -0.00048 115 4XY 0.00701 116 4XZ 0.00937 117 4YZ 0.00777 118 14 H 1S 0.52719 119 2S 0.32589 120 15 H 1S 0.52563 121 2S 0.32980 122 16 C 1S 1.99222 123 2S 0.68087 124 2PX 0.71965 125 2PY 0.69031 126 2PZ 0.69595 127 3S 0.58762 128 3PX 0.33869 129 3PY 0.26361 130 3PZ 0.28631 131 4XX 0.00482 132 4YY -0.00224 133 4ZZ -0.00046 134 4XY 0.00719 135 4XZ 0.00928 136 4YZ 0.00770 137 17 H 1S 0.52709 138 2S 0.32577 139 18 H 1S 0.52563 140 2S 0.32989 141 19 O 1S 1.99238 142 2S 0.89952 143 2PX 0.93160 144 2PY 0.95019 145 2PZ 1.01432 146 3S 1.02439 147 3PX 0.52086 148 3PY 0.56655 149 3PZ 0.58409 150 4XX 0.00076 151 4YY -0.00170 152 4ZZ -0.00653 153 4XY 0.00770 154 4XZ 0.00383 155 4YZ 0.00633 156 20 O 1S 1.99238 157 2S 0.89939 158 2PX 0.93164 159 2PY 0.94810 160 2PZ 1.01641 161 3S 1.02472 162 3PX 0.52112 163 3PY 0.56490 164 3PZ 0.58608 165 4XX 0.00077 166 4YY -0.00147 167 4ZZ -0.00668 168 4XY 0.00759 169 4XZ 0.00390 170 4YZ 0.00619 171 21 C 1S 1.99200 172 2S 0.71305 173 2PX 0.70458 174 2PY 0.51741 175 2PZ 0.73633 176 3S 0.47483 177 3PX 0.23310 178 3PY 0.10723 179 3PZ 0.25313 180 4XX 0.01157 181 4YY 0.00104 182 4ZZ 0.01386 183 4XY 0.01836 184 4XZ 0.00809 185 4YZ 0.01563 186 22 H 1S 0.53891 187 2S 0.31045 188 23 H 1S 0.53861 189 2S 0.30640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919210 0.554941 -0.041932 0.513771 0.368691 -0.050423 2 C 0.554941 5.021711 -0.025409 -0.042523 -0.054299 0.006254 3 C -0.041932 -0.025409 5.024516 0.552277 0.006259 -0.054365 4 C 0.513771 -0.042523 0.552277 4.925085 -0.050611 0.368822 5 H 0.368691 -0.054299 0.006259 -0.050611 0.623422 -0.007190 6 H -0.050423 0.006254 -0.054365 0.368822 -0.007190 0.623329 7 C -0.032497 0.110653 -0.011879 -0.032081 0.000615 -0.000012 8 H -0.007102 -0.025033 0.001326 0.002127 0.000777 -0.000014 9 C -0.031228 -0.011657 0.112557 -0.034875 0.000009 0.000603 10 H 0.002025 0.001356 -0.026282 -0.007272 -0.000013 0.000816 11 H 0.006975 0.000190 0.363377 -0.043047 -0.000142 -0.007712 12 H -0.043111 0.363438 0.000176 0.006964 -0.007712 -0.000143 13 C -0.031077 -0.034053 0.375648 -0.021537 -0.000152 0.005662 14 H 0.001072 0.001674 -0.033201 0.003514 0.000016 -0.000190 15 H 0.001916 0.002160 -0.038927 -0.006005 0.000005 -0.000077 16 C -0.021846 0.376161 -0.033849 -0.031075 0.005672 -0.000145 17 H 0.003448 -0.033169 0.001603 0.001100 -0.000191 0.000016 18 H -0.005895 -0.039032 0.002245 0.001863 -0.000077 0.000005 19 O 0.000936 -0.014921 -0.000500 0.000913 -0.000026 0.000002 20 O 0.000881 -0.000461 -0.015281 0.001035 0.000002 -0.000026 21 C -0.000118 0.000006 -0.000001 -0.000117 -0.000001 0.000000 22 H -0.000056 0.000654 0.000680 -0.000062 0.000000 0.000000 23 H 0.000012 -0.000095 -0.000098 0.000012 0.000000 0.000000 7 8 9 10 11 12 1 C -0.032497 -0.007102 -0.031228 0.002025 0.006975 -0.043111 2 C 0.110653 -0.025033 -0.011657 0.001356 0.000190 0.363438 3 C -0.011879 0.001326 0.112557 -0.026282 0.363377 0.000176 4 C -0.032081 0.002127 -0.034875 -0.007272 -0.043047 0.006964 5 H 0.000615 0.000777 0.000009 -0.000013 -0.000142 -0.007712 6 H -0.000012 -0.000014 0.000603 0.000816 -0.007712 -0.000143 7 C 4.952011 0.385652 0.495067 -0.039104 0.001777 -0.011164 8 H 0.385652 0.537545 -0.039259 -0.000337 -0.000039 -0.001444 9 C 0.495067 -0.039259 4.954215 0.385852 -0.011625 0.001657 10 H -0.039104 -0.000337 0.385852 0.538962 -0.001647 -0.000037 11 H 0.001777 -0.000039 -0.011625 -0.001647 0.610674 0.000000 12 H -0.011164 -0.001444 0.001657 -0.000037 0.000000 0.610727 13 C -0.017364 0.000349 -0.007524 0.000897 -0.051385 0.005350 14 H 0.000962 -0.000064 -0.012621 0.000694 -0.000809 -0.000174 15 H 0.000372 0.000005 0.002371 -0.000091 -0.000619 -0.000124 16 C -0.006862 0.000744 -0.016857 0.000326 0.005341 -0.051510 17 H -0.012932 0.000685 0.000961 -0.000064 -0.000175 -0.000810 18 H 0.002319 -0.000087 0.000365 0.000005 -0.000123 -0.000605 19 O 0.207864 -0.038041 -0.033201 0.002468 -0.000020 0.001086 20 O -0.033045 0.002477 0.206936 -0.038154 0.001135 -0.000019 21 C -0.051618 0.005788 -0.051805 0.005757 -0.000076 -0.000068 22 H 0.005504 -0.000331 0.005431 -0.000338 0.000011 0.000010 23 H 0.003217 0.000069 0.003284 0.000078 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031077 0.001072 0.001916 -0.021846 0.003448 -0.005895 2 C -0.034053 0.001674 0.002160 0.376161 -0.033169 -0.039032 3 C 0.375648 -0.033201 -0.038927 -0.033849 0.001603 0.002245 4 C -0.021537 0.003514 -0.006005 -0.031075 0.001100 0.001863 5 H -0.000152 0.000016 0.000005 0.005672 -0.000191 -0.000077 6 H 0.005662 -0.000190 -0.000077 -0.000145 0.000016 0.000005 7 C -0.017364 0.000962 0.000372 -0.006862 -0.012932 0.002319 8 H 0.000349 -0.000064 0.000005 0.000744 0.000685 -0.000087 9 C -0.007524 -0.012621 0.002371 -0.016857 0.000961 0.000365 10 H 0.000897 0.000694 -0.000091 0.000326 -0.000064 0.000005 11 H -0.051385 -0.000809 -0.000619 0.005341 -0.000175 -0.000123 12 H 0.005350 -0.000174 -0.000124 -0.051510 -0.000810 -0.000605 13 C 5.063222 0.351770 0.372897 0.338472 -0.030411 -0.032716 14 H 0.351770 0.605374 -0.040498 -0.030512 -0.013655 0.004581 15 H 0.372897 -0.040498 0.603342 -0.032580 0.004601 -0.013430 16 C 0.338472 -0.030512 -0.032580 5.062954 0.351573 0.373005 17 H -0.030411 -0.013655 0.004601 0.351573 0.605545 -0.040641 18 H -0.032716 0.004581 -0.013430 0.373005 -0.040641 0.603626 19 O 0.000821 0.000172 -0.000036 -0.008939 0.017351 0.000156 20 O -0.008858 0.017129 0.000157 0.000735 0.000190 -0.000036 21 C -0.000219 -0.000511 -0.000040 -0.000271 -0.000499 -0.000041 22 H 0.000870 -0.001995 0.000033 0.000919 -0.002025 0.000031 23 H 0.000076 0.000349 -0.000002 0.000072 0.000351 -0.000002 19 20 21 22 23 1 C 0.000936 0.000881 -0.000118 -0.000056 0.000012 2 C -0.014921 -0.000461 0.000006 0.000654 -0.000095 3 C -0.000500 -0.015281 -0.000001 0.000680 -0.000098 4 C 0.000913 0.001035 -0.000117 -0.000062 0.000012 5 H -0.000026 0.000002 -0.000001 0.000000 0.000000 6 H 0.000002 -0.000026 0.000000 0.000000 0.000000 7 C 0.207864 -0.033045 -0.051618 0.005504 0.003217 8 H -0.038041 0.002477 0.005788 -0.000331 0.000069 9 C -0.033201 0.206936 -0.051805 0.005431 0.003284 10 H 0.002468 -0.038154 0.005757 -0.000338 0.000078 11 H -0.000020 0.001135 -0.000076 0.000011 0.000000 12 H 0.001086 -0.000019 -0.000068 0.000010 0.000000 13 C 0.000821 -0.008858 -0.000219 0.000870 0.000076 14 H 0.000172 0.017129 -0.000511 -0.001995 0.000349 15 H -0.000036 0.000157 -0.000040 0.000033 -0.000002 16 C -0.008939 0.000735 -0.000271 0.000919 0.000072 17 H 0.017351 0.000190 -0.000499 -0.002025 0.000351 18 H 0.000156 -0.000036 -0.000041 0.000031 -0.000002 19 O 8.237691 -0.040342 0.245960 -0.046656 -0.038461 20 O -0.040342 8.239502 0.246324 -0.046755 -0.038498 21 C 0.245960 0.246324 4.678966 0.358177 0.364611 22 H -0.046656 -0.046755 0.358177 0.637388 -0.062130 23 H -0.038461 -0.038498 0.364611 -0.062130 0.612170 Mulliken charges: 1 1 C -0.108592 2 C -0.158544 3 C -0.158941 4 C -0.108280 5 H 0.114945 6 H 0.114787 7 C 0.082548 8 H 0.174209 9 C 0.081345 10 H 0.174104 11 H 0.127940 12 H 0.127512 13 C -0.280740 14 H 0.146923 15 H 0.144571 16 C -0.281530 17 H 0.147149 18 H 0.144483 19 O -0.494279 20 O -0.495028 21 C 0.199795 22 H 0.150640 23 H 0.154984 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006353 2 C -0.031032 3 C -0.031001 4 C 0.006507 7 C 0.256757 9 C 0.255448 13 C 0.010753 16 C 0.010102 19 O -0.494279 20 O -0.495028 21 C 0.505419 APT charges: 1 1 C -0.459618 2 C -0.613574 3 C -0.614092 4 C -0.461671 5 H 0.581760 6 H 0.581133 7 C -0.351513 8 H 0.509366 9 C -0.352951 10 H 0.510918 11 H 0.456499 12 H 0.457309 13 C -0.861097 14 H 0.332054 15 H 0.547462 16 C -0.861412 17 H 0.331108 18 H 0.547960 19 O -0.345152 20 O -0.346619 21 C -0.543089 22 H 0.327180 23 H 0.628039 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.122142 2 C -0.156265 3 C -0.157593 4 C 0.119462 7 C 0.157853 9 C 0.157967 13 C 0.018419 16 C 0.017655 19 O -0.345152 20 O -0.346619 21 C 0.412131 Electronic spatial extent (au): = 1397.8205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3406 Y= -0.0005 Z= -0.1807 Tot= 0.3856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0355 YY= -65.9689 ZZ= -61.7969 XY= -0.0171 XZ= 2.9259 YZ= -0.0514 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4351 YY= -1.3685 ZZ= 2.8035 XY= -0.0171 XZ= 2.9259 YZ= -0.0514 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.4117 YYY= 0.1531 ZZZ= -2.1546 XYY= -4.8801 XXY= -0.1767 XXZ= 1.3206 XZZ= 3.0560 YZZ= -0.0568 YYZ= -5.1855 XYZ= -0.1054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.2576 YYYY= -455.7987 ZZZZ= -404.9547 XXXY= -0.3462 XXXZ= 20.2726 YYYX= 0.1125 YYYZ= -0.0881 ZZZX= 1.5700 ZZZY= 0.2388 XXYY= -257.3617 XXZZ= -217.1790 YYZZ= -137.6933 XXYZ= -0.2282 YYXZ= 3.6560 ZZXY= 0.0530 N-N= 6.596016854479D+02 E-N=-2.484323955776D+03 KE= 4.959039551978D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171312 29.026913 2 O -19.170930 29.026921 3 O -10.293918 15.889683 4 O -10.236955 15.881036 5 O -10.236284 15.892777 6 O -10.186305 15.887148 7 O -10.185971 15.886618 8 O -10.180581 15.882715 9 O -10.180383 15.889424 10 O -10.166887 15.877599 11 O -10.166353 15.884719 12 O -1.088607 2.283090 13 O -0.999252 2.770135 14 O -0.834868 1.401507 15 O -0.761584 1.696007 16 O -0.735164 1.529066 17 O -0.733667 1.490517 18 O -0.642800 1.915053 19 O -0.612667 1.575221 20 O -0.602243 1.580242 21 O -0.586089 1.388769 22 O -0.529044 1.258641 23 O -0.511648 1.106205 24 O -0.494630 1.025588 25 O -0.470086 1.357674 26 O -0.442885 1.080287 27 O -0.442575 1.555988 28 O -0.435647 1.698643 29 O -0.409912 1.401073 30 O -0.403318 1.221206 31 O -0.388683 1.886976 32 O -0.382835 1.236426 33 O -0.371887 1.409011 34 O -0.356089 1.334995 35 O -0.347671 2.493418 36 O -0.325495 1.442756 37 O -0.316941 1.393506 38 O -0.314124 1.831141 39 O -0.281468 1.454345 40 O -0.200193 1.314342 41 O -0.181921 1.794595 42 V -0.004708 1.458127 43 V 0.021727 1.630713 44 V 0.080035 0.953522 45 V 0.106635 1.049777 46 V 0.112832 1.989456 47 V 0.121552 0.985740 48 V 0.123659 1.495743 49 V 0.130923 1.372131 50 V 0.139965 1.266235 51 V 0.146903 1.232561 52 V 0.163641 1.856125 53 V 0.167351 1.757978 54 V 0.175003 1.312037 55 V 0.192170 1.263361 56 V 0.192850 1.917603 57 V 0.203002 1.251376 58 V 0.227514 1.250237 59 V 0.236045 1.181474 60 V 0.246580 1.432161 61 V 0.251982 1.457871 62 V 0.302364 1.708128 63 V 0.326085 1.467632 64 V 0.331721 2.002461 65 V 0.369192 2.428558 66 V 0.439990 2.003893 67 V 0.468314 1.793051 68 V 0.489661 1.810473 69 V 0.490205 1.627994 70 V 0.511882 2.146066 71 V 0.528743 1.928007 72 V 0.542863 2.474802 73 V 0.545185 2.003847 74 V 0.553380 1.880081 75 V 0.558943 2.220468 76 V 0.578133 2.091548 77 V 0.603687 2.301291 78 V 0.618512 2.025556 79 V 0.649618 2.493820 80 V 0.651288 2.013883 81 V 0.675087 2.478843 82 V 0.694587 2.457673 83 V 0.713520 2.487565 84 V 0.718486 2.391446 85 V 0.751521 2.576471 86 V 0.764091 2.598554 87 V 0.776317 2.220503 88 V 0.801944 2.598199 89 V 0.806268 2.461446 90 V 0.815656 2.593483 91 V 0.834339 2.479709 92 V 0.849769 2.738056 93 V 0.855143 2.336975 94 V 0.858713 2.752015 95 V 0.881323 2.620730 96 V 0.884408 2.716679 97 V 0.892068 2.836539 98 V 0.893182 2.466221 99 V 0.897832 2.568898 100 V 0.912061 2.687614 101 V 0.928221 2.631553 102 V 0.944921 2.568444 103 V 0.953607 2.689191 104 V 0.997531 2.259431 105 V 1.026530 2.540136 106 V 1.027389 2.811275 107 V 1.041564 2.235406 108 V 1.090220 3.171995 109 V 1.101393 2.907069 110 V 1.132445 2.478951 111 V 1.176807 3.047887 112 V 1.178912 2.690806 113 V 1.221294 2.504184 114 V 1.240255 2.463206 115 V 1.275938 2.604006 116 V 1.297776 2.588005 117 V 1.378007 2.759438 118 V 1.385790 2.692515 119 V 1.417198 2.556902 120 V 1.422532 2.600648 121 V 1.443599 2.627610 122 V 1.481895 2.622527 123 V 1.485922 2.838835 124 V 1.522071 2.788563 125 V 1.529721 2.747422 126 V 1.602660 2.759091 127 V 1.649324 2.775012 128 V 1.672871 2.876198 129 V 1.703886 2.897901 130 V 1.732313 2.928630 131 V 1.778706 3.071285 132 V 1.784800 2.969941 133 V 1.789194 3.067156 134 V 1.865140 3.096982 135 V 1.868083 3.267613 136 V 1.897500 3.195033 137 V 1.918384 3.477889 138 V 1.929441 3.775882 139 V 1.961574 3.392194 140 V 1.982259 3.517334 141 V 1.986863 3.398858 142 V 2.007437 3.394717 143 V 2.028596 3.522959 144 V 2.036510 3.440467 145 V 2.042914 3.780406 146 V 2.109456 3.509260 147 V 2.131652 3.528820 148 V 2.146121 3.675292 149 V 2.173541 3.689353 150 V 2.205214 3.472652 151 V 2.239957 3.502180 152 V 2.253867 3.611105 153 V 2.265018 3.503906 154 V 2.294527 3.549836 155 V 2.313095 3.956036 156 V 2.331901 3.609381 157 V 2.379085 3.752287 158 V 2.410378 3.714512 159 V 2.421776 3.880405 160 V 2.441090 3.910895 161 V 2.467330 3.871829 162 V 2.473741 3.887926 163 V 2.527187 3.943561 164 V 2.545541 3.985050 165 V 2.601047 4.308585 166 V 2.650404 4.495317 167 V 2.667710 4.240979 168 V 2.690870 4.231373 169 V 2.699610 4.322322 170 V 2.710060 4.393050 171 V 2.733870 4.267299 172 V 2.760964 4.354600 173 V 2.845570 4.541565 174 V 2.858106 4.628674 175 V 2.878264 4.588881 176 V 2.955384 4.800928 177 V 3.128347 4.888627 178 V 3.162233 4.880179 179 V 4.018389 10.852430 180 V 4.144626 10.716514 181 V 4.151501 10.162685 182 V 4.243320 10.334640 183 V 4.275806 10.289526 184 V 4.373417 10.564366 185 V 4.414255 10.401878 186 V 4.462249 10.399138 187 V 4.498162 10.429191 188 V 4.674767 10.790470 189 V 4.915701 11.766759 Total kinetic energy from orbitals= 4.959039551978D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 188.953 -0.280 178.170 7.391 0.156 128.157 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 -0.020952096 0.026062601 -0.001095088 2 6 0.010880339 -0.005773921 0.003547185 3 6 0.010747313 0.005672920 0.003673818 4 6 -0.021632471 -0.025607832 -0.001328135 5 1 0.001095467 -0.001879921 -0.001837754 6 1 0.001093864 0.001894657 -0.001886225 7 6 0.013604320 -0.017309214 0.012995125 8 1 0.004154350 0.005951455 -0.009840127 9 6 0.013616503 0.016973677 0.013147789 10 1 0.004194588 -0.005966149 -0.009812047 11 1 -0.004474990 -0.000181585 -0.000337684 12 1 -0.004409648 0.000080382 -0.000392282 13 6 0.000632191 0.008807701 0.013115194 14 1 -0.008980296 -0.000138181 -0.003008290 15 1 0.004694279 -0.001772512 -0.004815022 16 6 0.000752853 -0.008994567 0.012880812 17 1 -0.009013685 0.000263185 -0.002942140 18 1 0.004677579 0.001802819 -0.004727872 19 8 0.006677038 0.016641733 -0.000908561 20 8 0.006593150 -0.016696202 -0.001223659 21 6 -0.022331858 0.000279974 -0.021245262 22 1 0.007353739 -0.000016705 -0.001930893 23 1 0.001027472 -0.000094315 0.007971118 ------------------------------------------------------------------- Cartesian Forces: Max 0.026062601 RMS 0.009866584 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017892506 RMS 0.004159801 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 --- -0.02994 0.00112 0.00123 0.00418 0.00646 Eigenvalues --- 0.00792 0.01114 0.01171 0.01216 0.01332 Eigenvalues --- 0.01552 0.02009 0.02116 0.02615 0.03047 Eigenvalues --- 0.03280 0.03602 0.03887 0.04027 0.04820 Eigenvalues --- 0.05444 0.05691 0.06138 0.06522 0.07028 Eigenvalues --- 0.07434 0.07932 0.07977 0.09239 0.09389 Eigenvalues --- 0.09821 0.10094 0.10438 0.11135 0.11782 Eigenvalues --- 0.11806 0.12409 0.15003 0.17498 0.18783 Eigenvalues --- 0.23617 0.25055 0.25860 0.26300 0.28454 Eigenvalues --- 0.28935 0.29826 0.30355 0.30459 0.31375 Eigenvalues --- 0.31733 0.31957 0.32560 0.33608 0.34462 Eigenvalues --- 0.35047 0.35602 0.36168 0.36229 0.37570 Eigenvalues --- 0.43080 0.45658 0.46838 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D60 1 -0.48706 -0.44152 0.25115 -0.23282 0.20798 D58 D67 D74 A34 R5 1 -0.18160 -0.17992 0.16364 -0.14470 -0.13855 RFO step: Lambda0=1.511488330D-04 Lambda=-1.90064826D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.03218356 RMS(Int)= 0.00053223 Iteration 2 RMS(Cart)= 0.00043437 RMS(Int)= 0.00027808 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00027808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58611 0.01779 0.00000 0.02121 0.02117 2.60727 R2 2.70453 -0.01781 0.00000 -0.03283 -0.03293 2.67160 R3 2.05122 0.00161 0.00000 0.00377 0.00377 2.05499 R4 4.19140 0.00953 0.00000 0.10268 0.10304 4.29445 R5 4.37701 0.00847 0.00000 0.13427 0.13397 4.51098 R6 2.06048 -0.00072 0.00000 -0.00174 -0.00174 2.05874 R7 2.84571 0.00305 0.00000 0.00975 0.00967 2.85538 R8 2.58727 0.01789 0.00000 0.02143 0.02138 2.60866 R9 4.15740 0.00776 0.00000 0.08904 0.08933 4.24673 R10 4.36842 0.00473 0.00000 0.09527 0.09473 4.46314 R11 2.06094 -0.00093 0.00000 -0.00287 -0.00294 2.05799 R12 2.84671 0.00283 0.00000 0.00957 0.00944 2.85615 R13 2.05094 0.00168 0.00000 0.00388 0.00388 2.05482 R14 2.02455 -0.00050 0.00000 0.00257 0.00271 2.02725 R15 2.60275 0.00405 0.00000 0.00788 0.00812 2.61087 R16 2.66826 -0.00792 0.00000 -0.02745 -0.02749 2.64077 R17 2.02550 -0.00004 0.00000 0.00170 0.00189 2.02739 R18 2.67022 -0.00792 0.00000 -0.02681 -0.02686 2.64336 R19 4.44445 0.00389 0.00000 0.09908 0.09938 4.54383 R20 2.09519 -0.00893 0.00000 -0.01809 -0.01809 2.07710 R21 2.09922 -0.00692 0.00000 -0.01642 -0.01642 2.08280 R22 2.91060 0.00546 0.00000 0.02135 0.02107 2.93168 R23 2.09546 -0.00894 0.00000 -0.01790 -0.01790 2.07756 R24 2.09918 -0.00686 0.00000 -0.01626 -0.01626 2.08292 R25 2.74738 -0.01302 0.00000 -0.03925 -0.03914 2.70824 R26 2.74671 -0.01302 0.00000 -0.03953 -0.03942 2.70729 R27 2.07357 -0.00269 0.00000 -0.00056 -0.00056 2.07300 R28 2.07534 -0.00174 0.00000 0.00141 0.00141 2.07675 A1 2.06518 0.00017 0.00000 0.00235 0.00212 2.06729 A2 2.12777 -0.00170 0.00000 -0.01725 -0.01724 2.11054 A3 2.07469 0.00115 0.00000 0.01058 0.01044 2.08513 A4 1.64491 0.00445 0.00000 0.04022 0.03995 1.68485 A5 1.52526 0.00244 0.00000 0.02316 0.02340 1.54867 A6 2.11666 -0.00131 0.00000 -0.01682 -0.01730 2.09936 A7 2.12065 -0.00038 0.00000 -0.00751 -0.00748 2.11317 A8 1.70389 -0.00076 0.00000 0.00676 0.00726 1.71115 A9 1.65014 -0.00003 0.00000 -0.01257 -0.01247 1.63766 A10 1.37536 0.00124 0.00000 0.02519 0.02555 1.40090 A11 2.09928 -0.00044 0.00000 -0.01838 -0.01852 2.08076 A12 1.99914 0.00043 0.00000 0.01253 0.01227 2.01142 A13 1.65127 0.00432 0.00000 0.04259 0.04239 1.69365 A14 1.52950 0.00207 0.00000 0.02756 0.02766 1.55715 A15 2.11626 -0.00146 0.00000 -0.01730 -0.01745 2.09881 A16 2.11819 -0.00021 0.00000 -0.00724 -0.00718 2.11101 A17 1.69973 -0.00177 0.00000 -0.00639 -0.00597 1.69375 A18 1.65827 0.00000 0.00000 -0.01177 -0.01166 1.64661 A19 2.10966 0.00004 0.00000 -0.01593 -0.01590 2.09375 A20 1.99852 0.00074 0.00000 0.01557 0.01532 2.01384 A21 2.06414 0.00007 0.00000 0.00139 0.00114 2.06528 A22 2.07520 0.00109 0.00000 0.01052 0.01038 2.08558 A23 2.12803 -0.00159 0.00000 -0.01653 -0.01654 2.11149 A24 1.87991 -0.00201 0.00000 -0.01166 -0.01162 1.86829 A25 1.78272 0.00798 0.00000 0.03989 0.03974 1.82245 A26 2.34857 -0.00550 0.00000 -0.05444 -0.05475 2.29382 A27 1.94524 0.00591 0.00000 0.04331 0.04253 1.98777 A28 1.91537 -0.00207 0.00000 -0.00601 -0.00620 1.90916 A29 1.88349 -0.00043 0.00000 -0.00612 -0.00613 1.87735 A30 1.78343 0.00677 0.00000 0.03784 0.03753 1.82096 A31 2.34495 -0.00515 0.00000 -0.04757 -0.04778 2.29718 A32 1.91394 -0.00206 0.00000 -0.00598 -0.00611 1.90783 A33 1.94323 0.00573 0.00000 0.04021 0.03988 1.98311 A34 1.56407 -0.00003 0.00000 -0.01226 -0.01188 1.55219 A35 1.92116 -0.00138 0.00000 -0.00784 -0.00774 1.91342 A36 1.87598 0.00062 0.00000 0.00426 0.00429 1.88027 A37 1.97644 -0.00164 0.00000 -0.00662 -0.00678 1.96967 A38 1.84412 -0.00058 0.00000 0.00022 0.00018 1.84431 A39 1.92972 0.00208 0.00000 0.01017 0.01018 1.93990 A40 1.91091 0.00095 0.00000 0.00016 0.00021 1.91111 A41 1.97642 -0.00147 0.00000 -0.00603 -0.00613 1.97029 A42 1.92067 -0.00160 0.00000 -0.00733 -0.00730 1.91337 A43 1.87668 0.00077 0.00000 0.00363 0.00368 1.88036 A44 1.92960 0.00221 0.00000 0.01074 0.01077 1.94037 A45 1.91093 0.00069 0.00000 -0.00066 -0.00065 1.91029 A46 1.84405 -0.00057 0.00000 -0.00012 -0.00014 1.84390 A47 1.86808 -0.00074 0.00000 -0.00084 -0.00066 1.86742 A48 1.86825 -0.00074 0.00000 -0.00106 -0.00091 1.86734 A49 1.85896 0.00559 0.00000 0.01374 0.01369 1.87266 A50 1.89701 0.00067 0.00000 0.01202 0.01189 1.90890 A51 1.89039 0.00074 0.00000 0.01537 0.01488 1.90528 A52 1.89745 0.00080 0.00000 0.01228 0.01218 1.90963 A53 1.89057 0.00067 0.00000 0.01566 0.01515 1.90572 A54 2.02281 -0.00739 0.00000 -0.06324 -0.06318 1.95963 D1 -1.16685 0.00124 0.00000 0.01653 0.01683 -1.15002 D2 -1.62700 0.00289 0.00000 0.03457 0.03463 -1.59237 D3 -2.93981 -0.00042 0.00000 -0.01368 -0.01303 -2.95285 D4 0.54312 0.00395 0.00000 0.02574 0.02576 0.56888 D5 1.78399 -0.00092 0.00000 -0.00845 -0.00827 1.77572 D6 1.32384 0.00073 0.00000 0.00959 0.00953 1.33337 D7 0.01103 -0.00258 0.00000 -0.03866 -0.03813 -0.02711 D8 -2.78923 0.00179 0.00000 0.00076 0.00066 -2.78856 D9 0.00250 0.00004 0.00000 -0.00035 -0.00032 0.00219 D10 2.95771 -0.00259 0.00000 -0.02914 -0.02965 2.92806 D11 -2.95425 0.00245 0.00000 0.02694 0.02749 -2.92677 D12 0.00095 -0.00018 0.00000 -0.00186 -0.00184 -0.00089 D13 1.01788 -0.00186 0.00000 -0.01534 -0.01520 1.00267 D14 3.03474 -0.00131 0.00000 -0.00840 -0.00866 3.02608 D15 -3.12980 -0.00241 0.00000 -0.02312 -0.02271 3.13068 D16 -1.11294 -0.00186 0.00000 -0.01619 -0.01616 -1.12910 D17 -1.11336 -0.00209 0.00000 -0.01165 -0.01146 -1.12482 D18 0.90351 -0.00154 0.00000 -0.00472 -0.00492 0.89859 D19 -0.51569 -0.00342 0.00000 -0.02109 -0.02107 -0.53676 D20 -2.68512 -0.00401 0.00000 -0.02512 -0.02512 -2.71024 D21 1.59771 -0.00293 0.00000 -0.02319 -0.02319 1.57452 D22 1.19137 0.00177 0.00000 0.01739 0.01708 1.20845 D23 -0.97805 0.00118 0.00000 0.01336 0.01303 -0.96502 D24 -2.97841 0.00225 0.00000 0.01529 0.01496 -2.96345 D25 1.35565 -0.00062 0.00000 -0.00933 -0.00908 1.34657 D26 -0.81377 -0.00121 0.00000 -0.01337 -0.01313 -0.82690 D27 -2.81413 -0.00013 0.00000 -0.01143 -0.01120 -2.82534 D28 2.94585 0.00099 0.00000 0.02096 0.02109 2.96694 D29 0.77643 0.00039 0.00000 0.01693 0.01704 0.79346 D30 -1.22394 0.00147 0.00000 0.01886 0.01897 -1.20497 D31 1.17312 -0.00138 0.00000 -0.01483 -0.01512 1.15800 D32 -1.77614 0.00103 0.00000 0.01177 0.01160 -1.76454 D33 1.63492 -0.00261 0.00000 -0.02902 -0.02901 1.60591 D34 -1.31434 -0.00020 0.00000 -0.00242 -0.00229 -1.31663 D35 2.94510 -0.00103 0.00000 0.00110 0.00047 2.94557 D36 -0.00416 0.00138 0.00000 0.02770 0.02719 0.02303 D37 -0.55007 -0.00406 0.00000 -0.02641 -0.02650 -0.57657 D38 2.78386 -0.00165 0.00000 0.00019 0.00022 2.78408 D39 -1.02000 0.00143 0.00000 0.01879 0.01862 -1.00139 D40 -3.03700 0.00079 0.00000 0.01044 0.01046 -3.02654 D41 3.12751 0.00236 0.00000 0.02892 0.02870 -3.12697 D42 1.11051 0.00172 0.00000 0.02057 0.02054 1.13106 D43 1.11084 0.00189 0.00000 0.01624 0.01610 1.12694 D44 -0.90615 0.00125 0.00000 0.00788 0.00794 -0.89821 D45 2.69707 0.00377 0.00000 0.02632 0.02631 2.72338 D46 -1.58579 0.00271 0.00000 0.02488 0.02487 -1.56092 D47 0.52710 0.00330 0.00000 0.02388 0.02384 0.55094 D48 0.97777 -0.00131 0.00000 -0.01543 -0.01520 0.96258 D49 2.97810 -0.00237 0.00000 -0.01687 -0.01663 2.96146 D50 -1.19220 -0.00178 0.00000 -0.01787 -0.01767 -1.20986 D51 0.81309 0.00094 0.00000 0.00611 0.00597 0.81906 D52 2.81341 -0.00011 0.00000 0.00467 0.00454 2.81795 D53 -1.35688 0.00048 0.00000 0.00366 0.00350 -1.35338 D54 -0.77586 0.00053 0.00000 -0.00537 -0.00541 -0.78127 D55 1.22446 -0.00053 0.00000 -0.00681 -0.00684 1.21762 D56 -2.94583 0.00006 0.00000 -0.00782 -0.00788 -2.95371 D57 0.00097 0.00021 0.00000 -0.00249 -0.00245 -0.00148 D58 -1.68515 0.00455 0.00000 0.01265 0.01282 -1.67233 D59 1.93043 0.00689 0.00000 0.03565 0.03525 1.96568 D60 1.66866 -0.00401 0.00000 -0.00488 -0.00515 1.66351 D61 -0.01745 0.00033 0.00000 0.01026 0.01011 -0.00734 D62 -2.68506 0.00267 0.00000 0.03326 0.03254 -2.65252 D63 -1.92655 -0.00709 0.00000 -0.04021 -0.03985 -1.96639 D64 2.67052 -0.00275 0.00000 -0.02507 -0.02458 2.64594 D65 0.00291 -0.00041 0.00000 -0.00206 -0.00215 0.00076 D66 -1.98218 -0.00020 0.00000 0.00224 0.00255 -1.97963 D67 2.80818 -0.00440 0.00000 -0.04479 -0.04642 2.76176 D68 0.00869 0.00061 0.00000 0.00616 0.00639 0.01508 D69 2.21553 -0.00175 0.00000 -0.00982 -0.00982 2.20571 D70 -0.34077 -0.00078 0.00000 0.00152 0.00143 -0.33934 D71 -1.40571 -0.00567 0.00000 -0.04243 -0.04294 -1.44865 D72 1.98140 0.00205 0.00000 0.00630 0.00608 1.98748 D73 -0.01331 0.00004 0.00000 -0.00290 -0.00299 -0.01629 D74 -2.79693 0.00447 0.00000 0.03715 0.03818 -2.75875 D75 -0.00642 0.00012 0.00000 -0.00164 -0.00159 -0.00801 D76 2.15814 -0.00137 0.00000 -0.00749 -0.00750 2.15064 D77 -2.10037 -0.00038 0.00000 -0.00183 -0.00180 -2.10218 D78 -2.17172 0.00155 0.00000 0.00577 0.00584 -2.16589 D79 -0.00717 0.00006 0.00000 -0.00008 -0.00007 -0.00724 D80 2.01751 0.00105 0.00000 0.00558 0.00562 2.02313 D81 2.08664 0.00050 0.00000 -0.00045 -0.00043 2.08621 D82 -2.03199 -0.00100 0.00000 -0.00630 -0.00634 -2.03833 D83 -0.00731 0.00000 0.00000 -0.00064 -0.00065 -0.00796 D84 -0.01646 -0.00064 0.00000 -0.00791 -0.00829 -0.02475 D85 2.02512 0.00361 0.00000 0.01981 0.01988 2.04499 D86 -2.04671 -0.00466 0.00000 -0.04082 -0.04116 -2.08787 D87 0.01816 0.00041 0.00000 0.00673 0.00704 0.02520 D88 -2.02313 -0.00375 0.00000 -0.02083 -0.02094 -2.04407 D89 2.04829 0.00449 0.00000 0.03945 0.03974 2.08803 Item Value Threshold Converged? Maximum Force 0.017893 0.000450 NO RMS Force 0.004160 0.000300 NO Maximum Displacement 0.148240 0.001800 NO RMS Displacement 0.032183 0.001200 NO Predicted change in Energy=-9.938222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781581 0.611761 0.016219 2 6 0 -0.875187 -0.057076 0.812902 3 6 0 -0.852552 2.668875 0.829760 4 6 0 -1.771518 2.025444 0.025324 5 1 0 -2.348488 0.085714 -0.748271 6 1 0 -2.329940 2.569684 -0.732521 7 6 0 0.991060 0.624453 -0.290275 8 1 0 0.646696 -0.076172 -1.026064 9 6 0 0.990204 2.005953 -0.272522 10 1 0 0.651287 2.727582 -0.990430 11 1 0 -0.690342 3.740996 0.728464 12 1 0 -0.734081 -1.131602 0.701729 13 6 0 -0.419217 2.069700 2.147929 14 1 0 0.570908 2.459669 2.423099 15 1 0 -1.109617 2.434699 2.925688 16 6 0 -0.426214 0.518386 2.135924 17 1 0 0.562312 0.114761 2.397796 18 1 0 -1.113978 0.148403 2.913748 19 8 0 2.049081 0.151168 0.490373 20 8 0 2.049785 2.459031 0.520363 21 6 0 2.718108 1.298402 1.029022 22 1 0 2.641589 1.283811 2.123239 23 1 0 3.761627 1.302354 0.684369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379709 0.000000 3 C 2.399305 2.726097 0.000000 4 C 1.413748 2.400121 1.380442 0.000000 5 H 1.087453 2.151341 3.376496 2.166540 0.000000 6 H 2.166743 3.377056 2.152495 1.087365 2.484089 7 C 2.789558 2.272523 2.972043 3.113553 3.413587 8 H 2.730592 2.387109 3.636909 3.371938 3.012391 9 C 3.116076 2.985618 2.247274 2.777805 3.880788 10 H 3.377704 3.651911 2.361794 2.719327 4.004592 11 H 3.389721 3.803505 1.089044 2.146268 4.276831 12 H 2.146275 1.089439 3.804478 3.391274 2.488106 13 C 2.919899 2.552133 1.511410 2.517167 4.005779 14 H 3.839536 3.319327 2.146796 3.380064 4.920988 15 H 3.498521 3.275326 2.124578 3.002950 4.533266 16 C 2.517714 1.510999 2.551946 2.921591 3.492982 17 H 3.378276 2.146583 3.314223 3.837459 4.286180 18 H 3.009331 2.124334 3.280873 3.506941 3.865014 19 O 3.887279 2.949361 3.856618 4.280906 4.569151 20 O 4.283215 3.869345 2.926315 3.877553 5.156245 21 C 4.663094 3.846530 3.829819 4.657547 5.504523 22 H 4.945262 3.985307 3.974985 4.942346 5.880636 23 H 5.625877 4.833695 4.814474 5.618976 6.392666 6 7 8 9 10 6 H 0.000000 7 C 3.874086 0.000000 8 H 3.993380 1.072776 0.000000 9 C 3.398934 1.381613 2.240774 0.000000 10 H 2.996525 2.242501 2.803985 1.072850 0.000000 11 H 2.488922 3.684804 4.408720 2.614686 2.404491 12 H 4.278243 2.654038 2.450662 3.710334 4.435759 13 C 3.492541 3.165827 3.976829 2.801627 3.380546 14 H 4.287768 3.302566 4.281700 2.765508 3.424970 15 H 3.858743 4.246439 5.000545 3.849885 4.303782 16 C 4.007489 2.811825 3.391578 3.165392 3.976889 17 H 4.918399 2.769357 3.430218 3.300044 4.279583 18 H 4.542735 3.863104 4.321172 4.246220 5.001093 19 O 5.149808 1.397434 2.077968 2.267919 3.283979 20 O 4.556748 2.267974 3.284410 1.398806 2.076153 21 C 5.495633 2.275401 3.225458 2.276027 3.223739 22 H 5.875792 2.997340 3.968282 2.998037 3.967457 23 H 6.381292 3.014220 3.811655 3.015207 3.809257 11 12 13 14 15 11 H 0.000000 12 H 4.872868 0.000000 13 C 2.209439 3.526893 0.000000 14 H 2.470695 4.190864 1.099155 0.000000 15 H 2.590365 4.219659 1.102172 1.754247 0.000000 16 C 3.526459 2.207750 1.551376 2.201205 2.182434 17 H 4.183944 2.471982 2.201731 2.345060 2.907942 18 H 4.226305 2.583750 2.181869 2.901987 2.286331 19 O 4.521945 3.071833 3.538468 3.354042 4.595937 20 O 3.032332 4.547026 2.982704 2.409871 3.970894 21 C 4.204061 4.234341 3.419015 2.811131 4.420406 22 H 4.368628 4.387489 3.160185 2.400058 4.004998 23 H 5.076312 5.112322 4.495585 3.813560 5.480395 16 17 18 19 20 16 C 0.000000 17 H 1.099397 0.000000 18 H 1.102233 1.754219 0.000000 19 O 2.994958 2.418692 3.984683 0.000000 20 O 3.536483 3.351557 4.590936 2.308058 0.000000 21 C 3.423510 2.814605 4.422620 1.433138 1.432638 22 H 3.161875 2.401136 4.002292 2.073692 2.073785 23 H 4.501070 3.818616 5.483909 2.072602 2.072487 21 22 23 21 C 0.000000 22 H 1.096986 0.000000 23 H 1.098969 1.823506 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 -2.073734 -0.696401 -0.718692 2 6 0 -1.178338 -1.363250 0.091971 3 6 0 -1.155610 1.362734 0.102084 4 6 0 -2.063628 0.717300 -0.713108 5 1 0 -2.630256 -1.224377 -1.489458 6 1 0 -2.611628 1.259624 -1.479882 7 6 0 0.702819 -0.684734 -0.987484 8 1 0 0.368409 -1.387233 -1.726073 9 6 0 0.701887 0.696806 -0.973318 10 1 0 0.372850 1.416604 -1.697634 11 1 0 -0.991909 2.434576 0.000230 12 1 0 -1.035861 -2.438072 -0.014493 13 6 0 -0.740312 0.766936 1.427569 14 1 0 0.246026 1.157533 1.715168 15 1 0 -1.441181 1.134005 2.194920 16 6 0 -0.747330 -0.784402 1.419483 17 1 0 0.237495 -1.187432 1.695817 18 1 0 -1.445652 -1.152314 2.188837 19 8 0 1.750070 -1.156087 -0.191298 20 8 0 1.750641 1.151846 -0.167272 21 6 0 2.411847 -0.007519 0.353430 22 1 0 2.320453 -0.019270 1.446538 23 1 0 3.459957 -0.004546 0.022990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9131718 1.0507201 0.9796847 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 655.6281399070 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= 9.12D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_exots_b3lyptsopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.001144 0.006596 -0.000053 Ang= 0.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.484531211 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0092 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 -0.008548487 0.007003992 0.001194096 2 6 0.003451738 -0.001731681 0.000970183 3 6 0.003359643 0.001311805 0.000893328 4 6 -0.008830198 -0.006858027 0.001265534 5 1 0.000783030 -0.000692715 -0.000802664 6 1 0.000841520 0.000693575 -0.000858627 7 6 0.003701486 -0.006491208 0.005040525 8 1 0.003675579 0.002861764 -0.005557617 9 6 0.004013804 0.006815566 0.005500477 10 1 0.004143162 -0.003281594 -0.006247781 11 1 -0.003116464 0.000580593 0.000844907 12 1 -0.002645214 -0.000166188 0.000252332 13 6 -0.000269906 0.003090364 0.004352956 14 1 -0.002667672 0.000179143 -0.000929085 15 1 0.001212497 -0.000608610 -0.001404350 16 6 -0.000239420 -0.003044492 0.004240787 17 1 -0.002674165 -0.000108514 -0.000945863 18 1 0.001259010 0.000578495 -0.001350151 19 8 0.002898953 0.005086690 -0.000838191 20 8 0.002987471 -0.005258968 -0.001088406 21 6 -0.006881661 0.000092035 -0.007399398 22 1 0.002819038 0.000006230 -0.000445206 23 1 0.000726256 -0.000058256 0.003312215 ------------------------------------------------------------------- Cartesian Forces: Max 0.008830198 RMS 0.003548782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005650759 RMS 0.001540004 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 --- -0.03023 0.00112 0.00122 0.00417 0.00648 Eigenvalues --- 0.00797 0.01115 0.01176 0.01219 0.01321 Eigenvalues --- 0.01537 0.01997 0.02115 0.02614 0.03047 Eigenvalues --- 0.03263 0.03601 0.03886 0.04025 0.04812 Eigenvalues --- 0.05394 0.05684 0.05987 0.06516 0.07028 Eigenvalues --- 0.07398 0.07933 0.08029 0.09150 0.09392 Eigenvalues --- 0.09818 0.10100 0.10436 0.11132 0.11774 Eigenvalues --- 0.11797 0.12402 0.14996 0.17494 0.18784 Eigenvalues --- 0.23615 0.25047 0.25858 0.26296 0.28450 Eigenvalues --- 0.28926 0.29825 0.30353 0.30458 0.31375 Eigenvalues --- 0.31737 0.31957 0.32560 0.33601 0.34453 Eigenvalues --- 0.35047 0.35579 0.36167 0.36225 0.37586 Eigenvalues --- 0.43077 0.45651 0.46739 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D60 1 -0.49589 -0.44914 0.24052 -0.22418 0.20158 D67 D58 D74 A34 R5 1 -0.18438 -0.17646 0.16615 -0.14589 -0.14251 RFO step: Lambda0=7.373785779D-08 Lambda=-5.70192406D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.02441959 RMS(Int)= 0.00054049 Iteration 2 RMS(Cart)= 0.00037916 RMS(Int)= 0.00031169 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00031169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60727 0.00563 0.00000 0.00833 0.00837 2.61564 R2 2.67160 -0.00484 0.00000 -0.00722 -0.00716 2.66444 R3 2.05499 0.00049 0.00000 0.00133 0.00133 2.05632 R4 4.29445 0.00475 0.00000 0.06226 0.06190 4.35635 R5 4.51098 0.00489 0.00000 0.14999 0.15044 4.66142 R6 2.05874 -0.00020 0.00000 -0.00055 -0.00055 2.05819 R7 2.85538 0.00108 0.00000 0.00507 0.00507 2.86044 R8 2.60866 0.00565 0.00000 0.00799 0.00801 2.61667 R9 4.24673 0.00388 0.00000 0.06349 0.06300 4.30974 R10 4.46314 0.00304 0.00000 0.13288 0.13276 4.59590 R11 2.05799 -0.00025 0.00000 -0.00055 -0.00059 2.05741 R12 2.85615 0.00099 0.00000 0.00477 0.00472 2.86087 R13 2.05482 0.00051 0.00000 0.00141 0.00141 2.05623 R14 2.02725 -0.00010 0.00000 0.00355 0.00351 2.03076 R15 2.61087 0.00179 0.00000 0.00515 0.00536 2.61624 R16 2.64077 -0.00176 0.00000 -0.00771 -0.00764 2.63313 R17 2.02739 0.00002 0.00000 0.00295 0.00293 2.03032 R18 2.64336 -0.00181 0.00000 -0.00881 -0.00874 2.63461 R19 4.54383 0.00291 0.00000 0.16758 0.16808 4.71191 R20 2.07710 -0.00257 0.00000 -0.00539 -0.00539 2.07171 R21 2.08280 -0.00195 0.00000 -0.00516 -0.00516 2.07764 R22 2.93168 0.00208 0.00000 0.01040 0.01033 2.94201 R23 2.07756 -0.00259 0.00000 -0.00553 -0.00553 2.07203 R24 2.08292 -0.00193 0.00000 -0.00513 -0.00513 2.07779 R25 2.70824 -0.00351 0.00000 -0.01202 -0.01219 2.69605 R26 2.70729 -0.00349 0.00000 -0.01177 -0.01195 2.69535 R27 2.07300 -0.00064 0.00000 0.00089 0.00089 2.07389 R28 2.07675 -0.00035 0.00000 0.00096 0.00096 2.07771 A1 2.06729 -0.00006 0.00000 0.00030 0.00024 2.06753 A2 2.11054 -0.00071 0.00000 -0.00843 -0.00848 2.10206 A3 2.08513 0.00055 0.00000 0.00418 0.00406 2.08920 A4 1.68485 0.00210 0.00000 0.02692 0.02672 1.71158 A5 1.54867 0.00128 0.00000 0.01881 0.01910 1.56777 A6 2.09936 -0.00074 0.00000 -0.01235 -0.01278 2.08658 A7 2.11317 -0.00030 0.00000 -0.00755 -0.00768 2.10549 A8 1.71115 -0.00005 0.00000 0.01651 0.01668 1.72783 A9 1.63766 -0.00016 0.00000 -0.00673 -0.00654 1.63113 A10 1.40090 0.00083 0.00000 0.03029 0.03058 1.43148 A11 2.08076 -0.00042 0.00000 -0.01498 -0.01522 2.06554 A12 2.01142 0.00033 0.00000 0.00629 0.00608 2.01750 A13 1.69365 0.00211 0.00000 0.02792 0.02770 1.72135 A14 1.55715 0.00120 0.00000 0.02169 0.02178 1.57893 A15 2.09881 -0.00077 0.00000 -0.01183 -0.01221 2.08659 A16 2.11101 -0.00025 0.00000 -0.00733 -0.00742 2.10359 A17 1.69375 -0.00061 0.00000 0.01313 0.01321 1.70697 A18 1.64661 -0.00012 0.00000 -0.00734 -0.00716 1.63945 A19 2.09375 -0.00020 0.00000 -0.01544 -0.01543 2.07832 A20 2.01384 0.00048 0.00000 0.00661 0.00648 2.02032 A21 2.06528 -0.00008 0.00000 0.00029 0.00021 2.06549 A22 2.08558 0.00052 0.00000 0.00401 0.00389 2.08946 A23 2.11149 -0.00069 0.00000 -0.00839 -0.00843 2.10305 A24 1.86829 -0.00080 0.00000 -0.00444 -0.00449 1.86381 A25 1.82245 0.00328 0.00000 0.02281 0.02277 1.84523 A26 2.29382 -0.00245 0.00000 -0.04199 -0.04273 2.25110 A27 1.98777 0.00219 0.00000 0.01425 0.01246 2.00023 A28 1.90916 -0.00077 0.00000 -0.00310 -0.00334 1.90582 A29 1.87735 -0.00021 0.00000 -0.00554 -0.00539 1.87196 A30 1.82096 0.00284 0.00000 0.02355 0.02335 1.84431 A31 2.29718 -0.00230 0.00000 -0.03904 -0.03946 2.25772 A32 1.90783 -0.00076 0.00000 -0.00198 -0.00213 1.90571 A33 1.98311 0.00220 0.00000 0.01470 0.01332 1.99643 A34 1.55219 -0.00019 0.00000 -0.03938 -0.03945 1.51274 A35 1.91342 -0.00052 0.00000 -0.00249 -0.00244 1.91097 A36 1.88027 0.00022 0.00000 0.00056 0.00054 1.88081 A37 1.96967 -0.00054 0.00000 -0.00252 -0.00257 1.96709 A38 1.84431 -0.00016 0.00000 0.00103 0.00102 1.84533 A39 1.93990 0.00072 0.00000 0.00521 0.00520 1.94510 A40 1.91111 0.00030 0.00000 -0.00170 -0.00166 1.90946 A41 1.97029 -0.00048 0.00000 -0.00217 -0.00216 1.96813 A42 1.91337 -0.00059 0.00000 -0.00272 -0.00274 1.91063 A43 1.88036 0.00026 0.00000 0.00058 0.00060 1.88096 A44 1.94037 0.00076 0.00000 0.00549 0.00550 1.94587 A45 1.91029 0.00021 0.00000 -0.00180 -0.00181 1.90848 A46 1.84390 -0.00016 0.00000 0.00065 0.00065 1.84455 A47 1.86742 0.00000 0.00000 0.00042 0.00060 1.86801 A48 1.86734 0.00001 0.00000 0.00017 0.00031 1.86765 A49 1.87266 0.00151 0.00000 0.00385 0.00363 1.87628 A50 1.90890 0.00040 0.00000 0.00608 0.00621 1.91510 A51 1.90528 0.00045 0.00000 0.00798 0.00784 1.91312 A52 1.90963 0.00045 0.00000 0.00576 0.00589 1.91552 A53 1.90572 0.00043 0.00000 0.00799 0.00785 1.91357 A54 1.95963 -0.00303 0.00000 -0.03015 -0.03014 1.92948 D1 -1.15002 0.00073 0.00000 0.01216 0.01224 -1.13777 D2 -1.59237 0.00151 0.00000 0.02736 0.02752 -1.56485 D3 -2.95285 -0.00034 0.00000 -0.02114 -0.02073 -2.97358 D4 0.56888 0.00179 0.00000 0.01949 0.01947 0.58835 D5 1.77572 -0.00037 0.00000 -0.00808 -0.00809 1.76763 D6 1.33337 0.00041 0.00000 0.00712 0.00719 1.34056 D7 -0.02711 -0.00144 0.00000 -0.04138 -0.04107 -0.06818 D8 -2.78856 0.00070 0.00000 -0.00075 -0.00086 -2.78942 D9 0.00219 0.00001 0.00000 -0.00115 -0.00112 0.00107 D10 2.92806 -0.00132 0.00000 -0.02308 -0.02332 2.90474 D11 -2.92677 0.00124 0.00000 0.02039 0.02065 -2.90612 D12 -0.00089 -0.00009 0.00000 -0.00154 -0.00155 -0.00245 D13 1.00267 -0.00072 0.00000 -0.00831 -0.00829 0.99438 D14 3.02608 -0.00042 0.00000 -0.00312 -0.00340 3.02269 D15 3.13068 -0.00101 0.00000 -0.01100 -0.01068 3.11999 D16 -1.12910 -0.00070 0.00000 -0.00582 -0.00579 -1.13489 D17 -1.12482 -0.00070 0.00000 -0.00349 -0.00334 -1.12816 D18 0.89859 -0.00040 0.00000 0.00170 0.00156 0.90015 D19 -0.53676 -0.00160 0.00000 -0.01635 -0.01636 -0.55312 D20 -2.71024 -0.00179 0.00000 -0.01989 -0.01989 -2.73012 D21 1.57452 -0.00145 0.00000 -0.01957 -0.01956 1.55495 D22 1.20845 0.00073 0.00000 0.00991 0.00971 1.21817 D23 -0.96502 0.00053 0.00000 0.00637 0.00618 -0.95884 D24 -2.96345 0.00088 0.00000 0.00670 0.00651 -2.95695 D25 1.34657 -0.00037 0.00000 -0.00802 -0.00790 1.33868 D26 -0.82690 -0.00057 0.00000 -0.01156 -0.01143 -0.83833 D27 -2.82534 -0.00022 0.00000 -0.01124 -0.01110 -2.83644 D28 2.96694 0.00065 0.00000 0.02603 0.02609 2.99303 D29 0.79346 0.00045 0.00000 0.02249 0.02256 0.81602 D30 -1.20497 0.00080 0.00000 0.02281 0.02288 -1.18208 D31 1.15800 -0.00071 0.00000 -0.01144 -0.01159 1.14641 D32 -1.76454 0.00048 0.00000 0.00921 0.00919 -1.75535 D33 1.60591 -0.00131 0.00000 -0.02497 -0.02500 1.58091 D34 -1.31663 -0.00012 0.00000 -0.00431 -0.00422 -1.32085 D35 2.94557 -0.00032 0.00000 0.01854 0.01797 2.96354 D36 0.02303 0.00087 0.00000 0.03920 0.03875 0.06178 D37 -0.57657 -0.00184 0.00000 -0.01863 -0.01866 -0.59522 D38 2.78408 -0.00064 0.00000 0.00203 0.00213 2.78620 D39 -1.00139 0.00065 0.00000 0.01342 0.01339 -0.98800 D40 -3.02654 0.00025 0.00000 0.00686 0.00701 -3.01953 D41 -3.12697 0.00111 0.00000 0.01651 0.01626 -3.11071 D42 1.13106 0.00071 0.00000 0.00996 0.00989 1.14095 D43 1.12694 0.00073 0.00000 0.00916 0.00904 1.13598 D44 -0.89821 0.00033 0.00000 0.00260 0.00266 -0.89555 D45 2.72338 0.00174 0.00000 0.02110 0.02104 2.74442 D46 -1.56092 0.00140 0.00000 0.02133 0.02128 -1.53964 D47 0.55094 0.00159 0.00000 0.01801 0.01797 0.56890 D48 0.96258 -0.00063 0.00000 -0.00590 -0.00573 0.95685 D49 2.96146 -0.00097 0.00000 -0.00567 -0.00549 2.95597 D50 -1.20986 -0.00078 0.00000 -0.00899 -0.00880 -1.21867 D51 0.81906 0.00039 0.00000 0.00909 0.00899 0.82805 D52 2.81795 0.00006 0.00000 0.00932 0.00923 2.82717 D53 -1.35338 0.00025 0.00000 0.00600 0.00591 -1.34747 D54 -0.78127 0.00004 0.00000 -0.01801 -0.01799 -0.79926 D55 1.21762 -0.00030 0.00000 -0.01778 -0.01775 1.19987 D56 -2.95371 -0.00011 0.00000 -0.02110 -0.02107 -2.97477 D57 -0.00148 0.00003 0.00000 -0.00309 -0.00303 -0.00451 D58 -1.67233 0.00148 0.00000 -0.03705 -0.03635 -1.70868 D59 1.96568 0.00286 0.00000 0.02060 0.02042 1.98610 D60 1.66351 -0.00118 0.00000 0.04400 0.04309 1.70660 D61 -0.00734 0.00027 0.00000 0.01004 0.00978 0.00244 D62 -2.65252 0.00165 0.00000 0.06769 0.06655 -2.58597 D63 -1.96639 -0.00302 0.00000 -0.02588 -0.02563 -1.99203 D64 2.64594 -0.00156 0.00000 -0.05984 -0.05894 2.58700 D65 0.00076 -0.00018 0.00000 -0.00220 -0.00218 -0.00142 D66 -1.97963 -0.00005 0.00000 0.01020 0.01045 -1.96917 D67 2.76176 -0.00241 0.00000 -0.05772 -0.05882 2.70294 D68 0.01508 0.00034 0.00000 0.01519 0.01530 0.03038 D69 2.20571 -0.00059 0.00000 0.01306 0.01220 2.21791 D70 -0.33934 -0.00021 0.00000 0.00921 0.00862 -0.33072 D71 -1.44865 -0.00271 0.00000 -0.05087 -0.05120 -1.49985 D72 1.98748 0.00080 0.00000 -0.00708 -0.00714 1.98034 D73 -0.01629 -0.00005 0.00000 -0.01172 -0.01185 -0.02815 D74 -2.75875 0.00229 0.00000 0.05051 0.05134 -2.70741 D75 -0.00801 0.00002 0.00000 -0.00128 -0.00123 -0.00924 D76 2.15064 -0.00053 0.00000 -0.00227 -0.00225 2.14838 D77 -2.10218 -0.00015 0.00000 0.00065 0.00066 -2.10151 D78 -2.16589 0.00057 0.00000 -0.00010 -0.00006 -2.16594 D79 -0.00724 0.00002 0.00000 -0.00109 -0.00108 -0.00832 D80 2.02313 0.00040 0.00000 0.00182 0.00183 2.02496 D81 2.08621 0.00016 0.00000 -0.00339 -0.00336 2.08285 D82 -2.03833 -0.00039 0.00000 -0.00439 -0.00438 -2.04271 D83 -0.00796 -0.00001 0.00000 -0.00147 -0.00147 -0.00942 D84 -0.02475 -0.00039 0.00000 -0.02215 -0.02243 -0.04718 D85 2.04499 0.00122 0.00000 -0.00978 -0.00984 2.03515 D86 -2.08787 -0.00199 0.00000 -0.03811 -0.03819 -2.12606 D87 0.02520 0.00028 0.00000 0.02085 0.02113 0.04633 D88 -2.04407 -0.00130 0.00000 0.00826 0.00833 -2.03574 D89 2.08803 0.00190 0.00000 0.03680 0.03689 2.12492 Item Value Threshold Converged? Maximum Force 0.005651 0.000450 NO RMS Force 0.001540 0.000300 NO Maximum Displacement 0.103648 0.001800 NO RMS Displacement 0.024393 0.001200 NO Predicted change in Energy=-3.135396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.814641 0.612902 0.034241 2 6 0 -0.888995 -0.057582 0.814924 3 6 0 -0.867788 2.669271 0.830453 4 6 0 -1.804831 2.022806 0.042177 5 1 0 -2.379673 0.081935 -0.729238 6 1 0 -2.360386 2.570365 -0.716452 7 6 0 1.017661 0.623244 -0.287552 8 1 0 0.701544 -0.041574 -1.070448 9 6 0 1.018189 2.007557 -0.267920 10 1 0 0.702479 2.699842 -1.026472 11 1 0 -0.729293 3.744242 0.727515 12 1 0 -0.773639 -1.135034 0.705208 13 6 0 -0.432516 2.073514 2.152396 14 1 0 0.552953 2.468980 2.425042 15 1 0 -1.123631 2.435332 2.927131 16 6 0 -0.437790 0.516723 2.140752 17 1 0 0.547022 0.109756 2.399156 18 1 0 -1.124353 0.148960 2.916844 19 8 0 2.083864 0.153815 0.476903 20 8 0 2.084291 2.454387 0.511504 21 6 0 2.743073 1.296291 1.020618 22 1 0 2.670574 1.279630 2.115548 23 1 0 3.795826 1.300632 0.703534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384137 0.000000 3 C 2.399821 2.726980 0.000000 4 C 1.409961 2.400814 1.384682 0.000000 5 H 1.088157 2.150819 3.378275 2.166219 0.000000 6 H 2.166343 3.378788 2.151870 1.088108 2.488537 7 C 2.850542 2.305280 2.998514 3.167643 3.468426 8 H 2.824865 2.466718 3.664002 3.432421 3.102511 9 C 3.171953 3.012424 2.280614 2.840041 3.932721 10 H 3.437488 3.677896 2.432046 2.808379 4.054805 11 H 3.385838 3.806180 1.088733 2.142384 4.272981 12 H 2.142233 1.089150 3.807530 3.387465 2.473458 13 C 2.920657 2.557102 1.513909 2.517706 4.007695 14 H 3.842715 3.324938 2.145072 3.381754 4.924202 15 H 3.488203 3.275834 2.125144 2.992853 4.526052 16 C 2.518404 1.513681 2.556413 2.922517 3.492391 17 H 3.379856 2.144746 3.318680 3.840094 4.284059 18 H 3.000190 2.125116 3.281893 3.498294 3.856713 19 O 3.950322 2.999472 3.894197 4.336365 4.624187 20 O 4.338262 3.904162 2.977024 3.941040 5.205280 21 C 4.713037 3.881649 3.867758 4.708354 5.547899 22 H 4.989340 4.018742 4.012801 4.988028 5.918806 23 H 5.691947 4.879006 4.861952 5.685621 6.455605 6 7 8 9 10 6 H 0.000000 7 C 3.922555 0.000000 8 H 4.040168 1.074634 0.000000 9 C 3.454375 1.384452 2.223343 0.000000 10 H 3.081237 2.226568 2.741769 1.074399 0.000000 11 H 2.474569 3.717908 4.428586 2.657191 2.493434 12 H 4.274209 2.699235 2.554363 3.746131 4.459138 13 C 3.491967 3.187420 4.018259 2.822556 3.433031 14 H 4.285652 3.313739 4.306206 2.771534 3.462457 15 H 3.850128 4.266496 5.044498 3.870237 4.362983 16 C 4.009668 2.833081 3.452764 3.184990 4.012173 17 H 4.920836 2.775531 3.476338 3.307104 4.297399 18 H 4.537821 3.883468 4.389612 4.264691 5.039252 19 O 5.197612 1.393393 2.084054 2.264240 3.263528 20 O 4.612643 2.264791 3.262574 1.394178 2.082072 21 C 5.539492 2.267454 3.214075 2.267477 3.213185 22 H 5.915807 2.989624 3.971552 2.990179 3.970225 23 H 6.444185 3.026434 3.810920 3.026340 3.810446 11 12 13 14 15 11 H 0.000000 12 H 4.879528 0.000000 13 C 2.215783 3.536311 0.000000 14 H 2.480332 4.207920 1.096303 0.000000 15 H 2.589798 4.219828 1.099439 1.750474 0.000000 16 C 3.535406 2.214019 1.556844 2.207647 2.183994 17 H 4.199149 2.482560 2.208332 2.359374 2.911725 18 H 4.227917 2.581273 2.183329 2.904776 2.286396 19 O 4.568132 3.143020 3.581157 3.391006 4.636481 20 O 3.102683 4.592301 3.028515 2.450885 4.015766 21 C 4.258603 4.286967 3.459677 2.853810 4.459104 22 H 4.422673 4.436469 3.203244 2.448398 4.048493 23 H 5.142811 5.178077 4.536013 3.852901 5.516609 16 17 18 19 20 16 C 0.000000 17 H 1.096471 0.000000 18 H 1.099517 1.750153 0.000000 19 O 3.042833 2.461479 4.030631 0.000000 20 O 3.573498 3.379899 4.625587 2.300833 0.000000 21 C 3.461260 2.851468 4.457469 1.426687 1.426316 22 H 3.200716 2.441006 4.040045 2.072883 2.072858 23 H 4.539120 3.853316 5.516634 2.073009 2.073012 21 22 23 21 C 0.000000 22 H 1.097454 0.000000 23 H 1.099477 1.805662 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 -2.102568 -0.698605 -0.721835 2 6 0 -1.195519 -1.364116 0.084509 3 6 0 -1.176232 1.362796 0.085425 4 6 0 -2.093749 0.711329 -0.721482 5 1 0 -2.648841 -1.234178 -1.495679 6 1 0 -2.631273 1.254297 -1.496229 7 6 0 0.736626 -0.688065 -0.975721 8 1 0 0.439737 -1.357421 -1.762269 9 6 0 0.735900 0.696336 -0.963757 10 1 0 0.438068 1.384196 -1.733482 11 1 0 -1.035918 2.437277 -0.020123 12 1 0 -1.076957 -2.442077 -0.016437 13 6 0 -0.772429 0.774659 1.420700 14 1 0 0.205999 1.172315 1.714685 15 1 0 -1.482117 1.140273 2.176634 16 6 0 -0.776542 -0.782176 1.417564 17 1 0 0.202024 -1.187020 1.701743 18 1 0 -1.481300 -1.146121 2.179008 19 8 0 1.784467 -1.152516 -0.183346 20 8 0 1.782763 1.148213 -0.161499 21 6 0 2.429810 -0.006591 0.369666 22 1 0 2.331100 -0.017249 1.462620 23 1 0 3.489857 -0.003268 0.077880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9172607 1.0257210 0.9577991 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.4826006214 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= 9.91D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_exots_b3lyptsopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001432 0.004339 -0.000320 Ang= 0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487792014 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002474036 0.001753797 0.000699947 2 6 0.000268450 -0.000342081 0.000461425 3 6 0.000323303 0.000155558 0.000423426 4 6 -0.002566339 -0.001743863 0.000743581 5 1 0.000262236 -0.000120020 -0.000243222 6 1 0.000296809 0.000122452 -0.000271255 7 6 0.000919072 -0.001829305 0.001456543 8 1 0.001765145 0.000774914 -0.002400662 9 6 0.000799628 0.002327104 0.002005554 10 1 0.002420101 -0.001333141 -0.003262805 11 1 -0.001536228 0.000519531 0.000989828 12 1 -0.000956821 -0.000108279 0.000355248 13 6 -0.000104264 0.000738939 0.001033678 14 1 -0.000609833 0.000036240 -0.000193817 15 1 0.000196917 -0.000162016 -0.000296448 16 6 -0.000117941 -0.000718520 0.000994943 17 1 -0.000575910 -0.000002811 -0.000206409 18 1 0.000230407 0.000122402 -0.000282657 19 8 0.001031834 0.001106460 -0.000406798 20 8 0.001134156 -0.001276287 -0.000553042 21 6 -0.001375399 -0.000010082 -0.001912302 22 1 0.000462814 0.000005170 -0.000023262 23 1 0.000205900 -0.000016163 0.000888507 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262805 RMS 0.001117777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002176833 RMS 0.000488020 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 --- -0.03028 0.00112 0.00122 0.00416 0.00653 Eigenvalues --- 0.00802 0.01110 0.01185 0.01223 0.01307 Eigenvalues --- 0.01521 0.01977 0.02114 0.02611 0.03045 Eigenvalues --- 0.03227 0.03601 0.03884 0.04020 0.04804 Eigenvalues --- 0.05354 0.05671 0.05907 0.06489 0.07028 Eigenvalues --- 0.07377 0.07931 0.08025 0.09106 0.09376 Eigenvalues --- 0.09808 0.10092 0.10434 0.11129 0.11758 Eigenvalues --- 0.11784 0.12381 0.14982 0.17482 0.18732 Eigenvalues --- 0.23610 0.25043 0.25856 0.26286 0.28416 Eigenvalues --- 0.28895 0.29825 0.30348 0.30458 0.31375 Eigenvalues --- 0.31734 0.31937 0.32560 0.33596 0.34424 Eigenvalues --- 0.35046 0.35545 0.36165 0.36222 0.37574 Eigenvalues --- 0.43068 0.45636 0.46706 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D60 1 -0.50157 -0.45513 0.23158 -0.21677 0.19459 D67 D58 D74 R5 R10 1 -0.18542 -0.17081 0.16643 -0.14886 -0.14466 RFO step: Lambda0=6.360601830D-06 Lambda=-1.38213915D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01988181 RMS(Int)= 0.00043856 Iteration 2 RMS(Cart)= 0.00040063 RMS(Int)= 0.00022146 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00022146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61564 0.00137 0.00000 0.00334 0.00336 2.61900 R2 2.66444 -0.00135 0.00000 -0.00306 -0.00300 2.66144 R3 2.05632 0.00009 0.00000 0.00032 0.00032 2.05664 R4 4.35635 0.00178 0.00000 0.03834 0.03824 4.39458 R5 4.66142 0.00218 0.00000 0.11001 0.11020 4.77162 R6 2.05819 -0.00003 0.00000 -0.00011 -0.00011 2.05808 R7 2.86044 0.00024 0.00000 0.00198 0.00197 2.86241 R8 2.61667 0.00138 0.00000 0.00363 0.00366 2.62033 R9 4.30974 0.00146 0.00000 0.03526 0.03480 4.34453 R10 4.59590 0.00158 0.00000 0.12830 0.12827 4.72417 R11 2.05741 -0.00003 0.00000 0.00034 0.00024 2.05764 R12 2.86087 0.00023 0.00000 0.00241 0.00240 2.86327 R13 2.05623 0.00010 0.00000 0.00032 0.00032 2.05654 R14 2.03076 0.00020 0.00000 0.00386 0.00385 2.03461 R15 2.61624 0.00075 0.00000 0.00564 0.00584 2.62207 R16 2.63313 -0.00024 0.00000 -0.00180 -0.00175 2.63138 R17 2.03032 0.00016 0.00000 0.00396 0.00402 2.03433 R18 2.63461 -0.00026 0.00000 -0.00145 -0.00136 2.63326 R19 4.71191 0.00164 0.00000 0.17708 0.17745 4.88935 R20 2.07171 -0.00058 0.00000 -0.00138 -0.00138 2.07033 R21 2.07764 -0.00039 0.00000 -0.00106 -0.00106 2.07658 R22 2.94201 0.00040 0.00000 0.00320 0.00316 2.94517 R23 2.07203 -0.00056 0.00000 -0.00143 -0.00143 2.07060 R24 2.07779 -0.00038 0.00000 -0.00102 -0.00102 2.07677 R25 2.69605 -0.00073 0.00000 -0.00260 -0.00279 2.69325 R26 2.69535 -0.00068 0.00000 -0.00257 -0.00274 2.69260 R27 2.07389 -0.00006 0.00000 0.00122 0.00122 2.07511 R28 2.07771 -0.00006 0.00000 -0.00089 -0.00089 2.07682 A1 2.06753 0.00000 0.00000 0.00063 0.00062 2.06815 A2 2.10206 -0.00016 0.00000 -0.00288 -0.00289 2.09917 A3 2.08920 0.00009 0.00000 0.00109 0.00108 2.09028 A4 1.71158 0.00070 0.00000 0.01196 0.01184 1.72341 A5 1.56777 0.00048 0.00000 0.01059 0.01062 1.57839 A6 2.08658 -0.00017 0.00000 -0.00466 -0.00478 2.08180 A7 2.10549 -0.00016 0.00000 -0.00389 -0.00395 2.10155 A8 1.72783 0.00004 0.00000 0.01214 0.01215 1.73998 A9 1.63113 -0.00007 0.00000 -0.00316 -0.00301 1.62812 A10 1.43148 0.00033 0.00000 0.02048 0.02060 1.45208 A11 2.06554 -0.00016 0.00000 -0.01050 -0.01055 2.05499 A12 2.01750 0.00005 0.00000 -0.00001 -0.00009 2.01741 A13 1.72135 0.00072 0.00000 0.01219 0.01202 1.73337 A14 1.57893 0.00046 0.00000 0.00961 0.00977 1.58871 A15 2.08659 -0.00018 0.00000 -0.00508 -0.00538 2.08122 A16 2.10359 -0.00016 0.00000 -0.00514 -0.00521 2.09838 A17 1.70697 -0.00015 0.00000 0.02028 0.02025 1.72721 A18 1.63945 -0.00005 0.00000 -0.00208 -0.00191 1.63754 A19 2.07832 -0.00009 0.00000 -0.01015 -0.01036 2.06797 A20 2.02032 0.00012 0.00000 -0.00205 -0.00217 2.01815 A21 2.06549 0.00000 0.00000 0.00057 0.00057 2.06606 A22 2.08946 0.00009 0.00000 0.00107 0.00104 2.09050 A23 2.10305 -0.00017 0.00000 -0.00290 -0.00290 2.10016 A24 1.86381 -0.00029 0.00000 -0.00377 -0.00390 1.85991 A25 1.84523 0.00096 0.00000 0.01453 0.01461 1.85984 A26 2.25110 -0.00077 0.00000 -0.02462 -0.02504 2.22606 A27 2.00023 0.00054 0.00000 -0.00138 -0.00230 1.99793 A28 1.90582 -0.00020 0.00000 -0.00114 -0.00129 1.90453 A29 1.87196 -0.00013 0.00000 -0.00206 -0.00188 1.87009 A30 1.84431 0.00088 0.00000 0.01620 0.01626 1.86057 A31 2.25772 -0.00080 0.00000 -0.03064 -0.03128 2.22644 A32 1.90571 -0.00022 0.00000 -0.00273 -0.00317 1.90254 A33 1.99643 0.00064 0.00000 -0.00139 -0.00296 1.99347 A34 1.51274 -0.00027 0.00000 -0.05022 -0.05025 1.46249 A35 1.91097 -0.00011 0.00000 -0.00009 -0.00010 1.91087 A36 1.88081 0.00005 0.00000 -0.00119 -0.00119 1.87962 A37 1.96709 -0.00012 0.00000 -0.00003 -0.00001 1.96709 A38 1.84533 -0.00003 0.00000 -0.00028 -0.00027 1.84505 A39 1.94510 0.00018 0.00000 0.00298 0.00293 1.94803 A40 1.90946 0.00004 0.00000 -0.00156 -0.00153 1.90792 A41 1.96813 -0.00011 0.00000 -0.00070 -0.00068 1.96745 A42 1.91063 -0.00011 0.00000 -0.00019 -0.00019 1.91044 A43 1.88096 0.00004 0.00000 -0.00052 -0.00053 1.88043 A44 1.94587 0.00018 0.00000 0.00273 0.00270 1.94857 A45 1.90848 0.00003 0.00000 -0.00106 -0.00104 1.90744 A46 1.84455 -0.00003 0.00000 -0.00036 -0.00035 1.84419 A47 1.86801 -0.00002 0.00000 0.00028 -0.00013 1.86788 A48 1.86765 0.00000 0.00000 0.00105 0.00074 1.86839 A49 1.87628 0.00043 0.00000 -0.00057 -0.00112 1.87516 A50 1.91510 0.00004 0.00000 0.00205 0.00223 1.91734 A51 1.91312 0.00011 0.00000 0.00239 0.00248 1.91560 A52 1.91552 0.00004 0.00000 0.00213 0.00229 1.91781 A53 1.91357 0.00010 0.00000 0.00237 0.00248 1.91605 A54 1.92948 -0.00067 0.00000 -0.00812 -0.00813 1.92136 D1 -1.13777 0.00023 0.00000 0.00436 0.00434 -1.13343 D2 -1.56485 0.00047 0.00000 0.01400 0.01410 -1.55075 D3 -2.97358 -0.00020 0.00000 -0.01616 -0.01605 -2.98963 D4 0.58835 0.00055 0.00000 0.00712 0.00715 0.59551 D5 1.76763 -0.00010 0.00000 -0.00105 -0.00112 1.76651 D6 1.34056 0.00014 0.00000 0.00859 0.00864 1.34920 D7 -0.06818 -0.00053 0.00000 -0.02156 -0.02151 -0.08968 D8 -2.78942 0.00022 0.00000 0.00171 0.00169 -2.78773 D9 0.00107 0.00000 0.00000 0.00086 0.00083 0.00190 D10 2.90474 -0.00039 0.00000 -0.00541 -0.00550 2.89924 D11 -2.90612 0.00036 0.00000 0.00678 0.00682 -2.89930 D12 -0.00245 -0.00003 0.00000 0.00051 0.00048 -0.00196 D13 0.99438 -0.00024 0.00000 -0.00579 -0.00578 0.98860 D14 3.02269 -0.00015 0.00000 -0.00194 -0.00211 3.02057 D15 3.11999 -0.00022 0.00000 -0.00418 -0.00406 3.11593 D16 -1.13489 -0.00012 0.00000 -0.00032 -0.00040 -1.13528 D17 -1.12816 -0.00018 0.00000 -0.00306 -0.00300 -1.13116 D18 0.90015 -0.00008 0.00000 0.00080 0.00067 0.90082 D19 -0.55312 -0.00048 0.00000 -0.00577 -0.00578 -0.55890 D20 -2.73012 -0.00055 0.00000 -0.00867 -0.00866 -2.73878 D21 1.55495 -0.00049 0.00000 -0.00788 -0.00786 1.54709 D22 1.21817 0.00027 0.00000 0.00564 0.00556 1.22373 D23 -0.95884 0.00020 0.00000 0.00274 0.00268 -0.95616 D24 -2.95695 0.00027 0.00000 0.00354 0.00348 -2.95347 D25 1.33868 -0.00007 0.00000 -0.00245 -0.00248 1.33619 D26 -0.83833 -0.00013 0.00000 -0.00535 -0.00536 -0.84369 D27 -2.83644 -0.00007 0.00000 -0.00456 -0.00456 -2.84100 D28 2.99303 0.00029 0.00000 0.01766 0.01764 3.01067 D29 0.81602 0.00022 0.00000 0.01475 0.01477 0.83079 D30 -1.18208 0.00029 0.00000 0.01555 0.01556 -1.16652 D31 1.14641 -0.00020 0.00000 -0.00506 -0.00504 1.14137 D32 -1.75535 0.00015 0.00000 0.00069 0.00078 -1.75457 D33 1.58091 -0.00040 0.00000 -0.01662 -0.01678 1.56413 D34 -1.32085 -0.00005 0.00000 -0.01086 -0.01097 -1.33182 D35 2.96354 0.00001 0.00000 0.02511 0.02489 2.98842 D36 0.06178 0.00036 0.00000 0.03086 0.03070 0.09248 D37 -0.59522 -0.00056 0.00000 -0.00889 -0.00888 -0.60410 D38 2.78620 -0.00020 0.00000 -0.00314 -0.00307 2.78314 D39 -0.98800 0.00026 0.00000 0.00450 0.00442 -0.98359 D40 -3.01953 0.00014 0.00000 0.00072 0.00099 -3.01855 D41 -3.11071 0.00030 0.00000 0.00137 0.00120 -3.10951 D42 1.14095 0.00018 0.00000 -0.00241 -0.00224 1.13871 D43 1.13598 0.00021 0.00000 0.00089 0.00076 1.13673 D44 -0.89555 0.00009 0.00000 -0.00289 -0.00268 -0.89823 D45 2.74442 0.00055 0.00000 0.01240 0.01235 2.75677 D46 -1.53964 0.00049 0.00000 0.01139 0.01134 -1.52830 D47 0.56890 0.00049 0.00000 0.00861 0.00862 0.57752 D48 0.95685 -0.00024 0.00000 0.00035 0.00045 0.95729 D49 2.95597 -0.00030 0.00000 -0.00066 -0.00057 2.95541 D50 -1.21867 -0.00030 0.00000 -0.00344 -0.00329 -1.22196 D51 0.82805 0.00010 0.00000 0.01135 0.01126 0.83931 D52 2.82717 0.00004 0.00000 0.01034 0.01025 2.83742 D53 -1.34747 0.00004 0.00000 0.00756 0.00753 -1.33994 D54 -0.79926 -0.00006 0.00000 -0.02103 -0.02095 -0.82021 D55 1.19987 -0.00012 0.00000 -0.02204 -0.02196 1.17790 D56 -2.97477 -0.00012 0.00000 -0.02482 -0.02469 -2.99946 D57 -0.00451 -0.00001 0.00000 0.00076 0.00080 -0.00371 D58 -1.70868 0.00029 0.00000 -0.05281 -0.05228 -1.76095 D59 1.98610 0.00084 0.00000 0.01728 0.01726 2.00336 D60 1.70660 -0.00022 0.00000 0.04016 0.03973 1.74634 D61 0.00244 0.00007 0.00000 -0.01341 -0.01334 -0.01090 D62 -2.58597 0.00063 0.00000 0.05668 0.05620 -2.52978 D63 -1.99203 -0.00088 0.00000 -0.01366 -0.01358 -2.00561 D64 2.58700 -0.00059 0.00000 -0.06724 -0.06666 2.52034 D65 -0.00142 -0.00003 0.00000 0.00286 0.00288 0.00146 D66 -1.96917 0.00006 0.00000 0.02998 0.03013 -1.93905 D67 2.70294 -0.00085 0.00000 -0.02106 -0.02126 2.68168 D68 0.03038 0.00013 0.00000 0.03251 0.03251 0.06289 D69 2.21791 -0.00016 0.00000 0.02553 0.02486 2.24278 D70 -0.33072 -0.00005 0.00000 0.00831 0.00774 -0.32298 D71 -1.49985 -0.00098 0.00000 -0.04842 -0.04830 -1.54815 D72 1.98034 0.00012 0.00000 -0.03237 -0.03236 1.94797 D73 -0.02815 -0.00008 0.00000 -0.03704 -0.03709 -0.06524 D74 -2.70741 0.00084 0.00000 0.03173 0.03220 -2.67521 D75 -0.00924 -0.00001 0.00000 -0.00170 -0.00172 -0.01095 D76 2.14838 -0.00010 0.00000 -0.00039 -0.00042 2.14797 D77 -2.10151 -0.00001 0.00000 0.00013 0.00010 -2.10141 D78 -2.16594 0.00009 0.00000 -0.00383 -0.00382 -2.16977 D79 -0.00832 0.00000 0.00000 -0.00252 -0.00252 -0.01084 D80 2.02496 0.00009 0.00000 -0.00200 -0.00200 2.02296 D81 2.08285 0.00000 0.00000 -0.00429 -0.00427 2.07858 D82 -2.04271 -0.00009 0.00000 -0.00298 -0.00297 -2.04568 D83 -0.00942 0.00000 0.00000 -0.00246 -0.00245 -0.01188 D84 -0.04718 -0.00019 0.00000 -0.05475 -0.05480 -0.10199 D85 2.03515 0.00013 0.00000 -0.05137 -0.05145 1.98370 D86 -2.12606 -0.00062 0.00000 -0.05860 -0.05852 -2.18458 D87 0.04633 0.00017 0.00000 0.05645 0.05656 0.10289 D88 -2.03574 -0.00014 0.00000 0.05312 0.05325 -1.98250 D89 2.12492 0.00060 0.00000 0.06031 0.06027 2.18519 Item Value Threshold Converged? Maximum Force 0.002177 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.095091 0.001800 NO RMS Displacement 0.019858 0.001200 NO Predicted change in Energy=-7.685025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831394 0.614235 0.047795 2 6 0 -0.895003 -0.058083 0.817160 3 6 0 -0.872840 2.670383 0.832593 4 6 0 -1.821513 2.022549 0.056033 5 1 0 -2.401317 0.082377 -0.711661 6 1 0 -2.382264 2.571384 -0.698077 7 6 0 1.030575 0.621854 -0.295426 8 1 0 0.739589 -0.022956 -1.107069 9 6 0 1.029791 2.009256 -0.275755 10 1 0 0.746949 2.676766 -1.071578 11 1 0 -0.756595 3.749097 0.740536 12 1 0 -0.795758 -1.137579 0.712496 13 6 0 -0.432368 2.074088 2.154027 14 1 0 0.551470 2.472733 2.424992 15 1 0 -1.123023 2.433624 2.929439 16 6 0 -0.436866 0.515622 2.142059 17 1 0 0.547405 0.106663 2.396128 18 1 0 -1.120568 0.148591 2.920256 19 8 0 2.107569 0.155651 0.454040 20 8 0 2.108888 2.452950 0.486093 21 6 0 2.744937 1.296435 1.022892 22 1 0 2.631780 1.281015 2.115038 23 1 0 3.810498 1.299339 0.753854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385916 0.000000 3 C 2.400517 2.728600 0.000000 4 C 1.408373 2.401408 1.386620 0.000000 5 H 1.088329 2.150815 3.379163 2.165594 0.000000 6 H 2.165690 3.379643 2.152003 1.088276 2.489117 7 C 2.882486 2.325513 3.015275 3.196853 3.498881 8 H 2.889582 2.525032 3.690026 3.477950 3.167449 9 C 3.199555 3.028727 2.299028 2.870573 3.959215 10 H 3.486386 3.707120 2.499926 2.880365 4.095361 11 H 3.385623 3.810466 1.088858 2.140926 4.273035 12 H 2.140846 1.089089 3.810635 3.386668 2.468671 13 C 2.919702 2.558788 1.515180 2.516735 4.006974 14 H 3.844882 3.329029 2.145567 3.383146 4.926596 15 H 3.480781 3.274495 2.124949 2.985521 4.518850 16 C 2.518010 1.514723 2.558861 2.922256 3.491488 17 H 3.380973 2.144952 3.321806 3.841671 4.284146 18 H 2.995519 2.125231 3.283161 3.493826 3.851692 19 O 3.986323 3.031993 3.917910 4.368226 4.657712 20 O 4.370218 3.929155 3.009658 3.977216 5.234137 21 C 4.728533 3.889243 3.874565 4.723825 5.564759 22 H 4.963670 3.989470 3.982131 4.961975 5.895679 23 H 5.727027 4.897790 4.880534 5.720973 6.497337 6 7 8 9 10 6 H 0.000000 7 C 3.950983 0.000000 8 H 4.079687 1.076669 0.000000 9 C 3.483743 1.387542 2.214765 0.000000 10 H 3.153187 2.214841 2.699965 1.076524 0.000000 11 H 2.469700 3.747912 4.458766 2.692781 2.587335 12 H 4.273537 2.728919 2.628782 3.769859 4.484651 13 C 3.490544 3.201407 4.050410 2.836539 3.486910 14 H 4.286034 3.325052 4.328892 2.781661 3.507969 15 H 3.842335 4.280216 5.079125 3.884323 4.423127 16 C 4.009626 2.847104 3.497277 3.198101 4.049621 17 H 4.922592 2.782686 3.510858 3.315346 4.320907 18 H 4.533668 3.897693 4.439478 4.277921 5.080752 19 O 5.227020 1.392466 2.083346 2.264963 3.245738 20 O 4.646153 2.264166 3.247038 1.393459 2.081181 21 C 5.556566 2.265406 3.209197 2.266347 3.206879 22 H 5.892309 2.967944 3.957613 2.968602 3.956669 23 H 6.486641 3.047614 3.826484 3.049002 3.822936 11 12 13 14 15 11 H 0.000000 12 H 4.886914 0.000000 13 C 2.215567 3.539049 0.000000 14 H 2.485464 4.216872 1.095571 0.000000 15 H 2.579929 4.216092 1.098879 1.749263 0.000000 16 C 3.538623 2.214843 1.558518 2.210687 2.183921 17 H 4.208174 2.487336 2.211183 2.366250 2.913675 18 H 4.224607 2.575643 2.183636 2.905621 2.285053 19 O 4.604169 3.188817 3.608551 3.416865 4.664064 20 O 3.155271 4.623865 3.063254 2.487021 4.051613 21 C 4.284391 4.307817 3.461138 2.856722 4.459735 22 H 4.411550 4.423204 3.165358 2.417428 4.011273 23 H 5.182648 5.211322 4.534604 3.845884 5.509937 16 17 18 19 20 16 C 0.000000 17 H 1.095713 0.000000 18 H 1.098978 1.748885 0.000000 19 O 3.074596 2.491630 4.062406 0.000000 20 O 3.602267 3.404633 4.654526 2.297522 0.000000 21 C 3.462091 2.851401 4.456418 1.425208 1.424864 22 H 3.162775 2.408887 4.001360 2.073682 2.073718 23 H 4.536676 3.842827 5.507534 2.073132 2.073159 21 22 23 21 C 0.000000 22 H 1.098100 0.000000 23 H 1.099004 1.800703 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 -2.116190 -0.696636 -0.726166 2 6 0 -1.205268 -1.365034 0.076472 3 6 0 -1.185476 1.363489 0.081384 4 6 0 -2.107540 0.711707 -0.723411 5 1 0 -2.660353 -1.232065 -1.501834 6 1 0 -2.643447 1.256992 -1.497886 7 6 0 0.755549 -0.688095 -0.974698 8 1 0 0.491971 -1.336461 -1.792844 9 6 0 0.753176 0.699376 -0.960781 10 1 0 0.496325 1.363389 -1.768257 11 1 0 -1.066986 2.441911 -0.011228 12 1 0 -1.101888 -2.444869 -0.020407 13 6 0 -0.788492 0.772971 1.419092 14 1 0 0.185587 1.173523 1.720760 15 1 0 -1.504628 1.135119 2.169780 16 6 0 -0.791536 -0.785534 1.413405 17 1 0 0.184082 -1.192648 1.701529 18 1 0 -1.500322 -1.149931 2.170101 19 8 0 1.807515 -1.150347 -0.188153 20 8 0 1.806217 1.147064 -0.165541 21 6 0 2.424970 -0.006724 0.396736 22 1 0 2.275809 -0.017762 1.484602 23 1 0 3.498835 -0.004055 0.163030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9149808 1.0129804 0.9475063 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 650.6522267301 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\mh4815\Third Year\Computational Laboratory\mhardst_ex2_exots_b3lyptsopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000687 0.002972 -0.000054 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488607218 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059906 0.000213717 0.000105073 2 6 -0.000159400 -0.000008898 0.000198772 3 6 -0.000202582 -0.000083610 0.000277974 4 6 -0.000128563 -0.000222591 0.000110313 5 1 0.000028729 0.000009235 -0.000026687 6 1 0.000031499 -0.000007581 -0.000024083 7 6 0.000177027 -0.000398531 0.000098326 8 1 0.000200029 0.000047537 -0.000370655 9 6 0.000468935 0.000481231 0.000164573 10 1 0.000351391 -0.000308528 -0.000873108 11 1 -0.000376002 0.000226284 0.000372339 12 1 -0.000134973 -0.000011638 0.000076613 13 6 -0.000023113 -0.000028101 0.000117615 14 1 -0.000014209 -0.000073417 -0.000023408 15 1 0.000006607 -0.000032759 -0.000048314 16 6 -0.000013550 0.000055169 0.000075538 17 1 -0.000010888 0.000063364 -0.000031011 18 1 0.000024783 0.000022420 -0.000034578 19 8 0.000089865 0.000142093 -0.000027385 20 8 0.000324481 -0.000141863 0.000127266 21 6 -0.000394167 0.000068785 -0.000486046 22 1 -0.000138037 -0.000010086 0.000051109 23 1 -0.000047959 -0.000002232 0.000169762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873108 RMS 0.000214933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474065 RMS 0.000093394 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03022 0.00111 0.00121 0.00419 0.00629 Eigenvalues --- 0.00779 0.01101 0.01183 0.01219 0.01296 Eigenvalues --- 0.01522 0.01962 0.02114 0.02609 0.03044 Eigenvalues --- 0.03211 0.03600 0.03883 0.04016 0.04788 Eigenvalues --- 0.05354 0.05662 0.05892 0.06439 0.07027 Eigenvalues --- 0.07370 0.07928 0.08020 0.09100 0.09342 Eigenvalues --- 0.09798 0.10084 0.10432 0.11128 0.11750 Eigenvalues --- 0.11777 0.12355 0.14971 0.17472 0.18711 Eigenvalues --- 0.23587 0.25038 0.25854 0.26265 0.28385 Eigenvalues --- 0.28880 0.29822 0.30322 0.30456 0.31374 Eigenvalues --- 0.31727 0.31925 0.32559 0.33586 0.34366 Eigenvalues --- 0.35044 0.35497 0.36162 0.36219 0.37535 Eigenvalues --- 0.43050 0.45624 0.46699 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D60 1 -0.50396 -0.45894 0.22621 -0.21132 0.19019 D67 D74 D58 R5 R10 1 -0.18615 0.16670 -0.16614 -0.15275 -0.15156 RFO step: Lambda0=1.664501134D-06 Lambda=-1.24518764D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01939383 RMS(Int)= 0.00046447 Iteration 2 RMS(Cart)= 0.00055617 RMS(Int)= 0.00013831 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61900 0.00000 0.00000 0.00113 0.00118 2.62018 R2 2.66144 -0.00020 0.00000 -0.00108 -0.00099 2.66045 R3 2.05664 0.00000 0.00000 -0.00006 -0.00006 2.05659 R4 4.39458 0.00015 0.00000 -0.00837 -0.00838 4.38621 R5 4.77162 0.00034 0.00000 0.01553 0.01552 4.78714 R6 2.05808 -0.00001 0.00000 -0.00011 -0.00011 2.05797 R7 2.86241 0.00001 0.00000 0.00076 0.00074 2.86315 R8 2.62033 0.00002 0.00000 0.00014 0.00020 2.62053 R9 4.34453 0.00017 0.00000 0.02334 0.02336 4.36789 R10 4.72417 0.00041 0.00000 0.04015 0.04012 4.76430 R11 2.05764 0.00004 0.00000 0.00031 0.00033 2.05797 R12 2.86327 0.00002 0.00000 -0.00009 -0.00012 2.86316 R13 2.05654 0.00000 0.00000 0.00003 0.00003 2.05658 R14 2.03461 0.00008 0.00000 0.00128 0.00129 2.03590 R15 2.62207 0.00023 0.00000 0.00290 0.00289 2.62497 R16 2.63138 -0.00025 0.00000 0.00004 0.00005 2.63143 R17 2.03433 0.00012 0.00000 0.00143 0.00143 2.03577 R18 2.63326 -0.00003 0.00000 -0.00172 -0.00171 2.63154 R19 4.88935 0.00047 0.00000 0.06441 0.06440 4.95375 R20 2.07033 -0.00004 0.00000 -0.00005 -0.00005 2.07028 R21 2.07658 -0.00005 0.00000 -0.00003 -0.00003 2.07655 R22 2.94517 -0.00015 0.00000 -0.00043 -0.00049 2.94468 R23 2.07060 -0.00004 0.00000 -0.00027 -0.00027 2.07033 R24 2.07677 -0.00005 0.00000 -0.00014 -0.00014 2.07662 R25 2.69325 -0.00017 0.00000 -0.00087 -0.00090 2.69236 R26 2.69260 -0.00026 0.00000 -0.00063 -0.00066 2.69195 R27 2.07511 0.00006 0.00000 0.00132 0.00132 2.07643 R28 2.07682 -0.00009 0.00000 -0.00216 -0.00216 2.07465 A1 2.06815 0.00003 0.00000 -0.00063 -0.00064 2.06750 A2 2.09917 -0.00001 0.00000 0.00022 0.00022 2.09939 A3 2.09028 -0.00002 0.00000 0.00023 0.00024 2.09051 A4 1.72341 0.00005 0.00000 0.00342 0.00339 1.72680 A5 1.57839 0.00003 0.00000 0.00337 0.00338 1.58177 A6 2.08180 0.00001 0.00000 -0.00040 -0.00036 2.08144 A7 2.10155 -0.00003 0.00000 -0.00258 -0.00262 2.09893 A8 1.73998 0.00001 0.00000 0.00082 0.00082 1.74080 A9 1.62812 0.00000 0.00000 0.00536 0.00540 1.63352 A10 1.45208 0.00004 0.00000 0.00178 0.00180 1.45388 A11 2.05499 -0.00001 0.00000 0.00448 0.00448 2.05947 A12 2.01741 0.00000 0.00000 -0.00116 -0.00122 2.01619 A13 1.73337 0.00007 0.00000 -0.00321 -0.00326 1.73011 A14 1.58871 0.00001 0.00000 -0.00511 -0.00513 1.58358 A15 2.08122 0.00000 0.00000 -0.00009 -0.00003 2.08118 A16 2.09838 -0.00004 0.00000 -0.00031 -0.00033 2.09805 A17 1.72721 -0.00002 0.00000 0.00908 0.00909 1.73631 A18 1.63754 0.00000 0.00000 -0.00066 -0.00062 1.63692 A19 2.06797 0.00001 0.00000 -0.00295 -0.00293 2.06503 A20 2.01815 0.00001 0.00000 -0.00180 -0.00185 2.01630 A21 2.06606 0.00001 0.00000 0.00119 0.00118 2.06724 A22 2.09050 0.00000 0.00000 0.00006 0.00007 2.09058 A23 2.10016 -0.00001 0.00000 -0.00066 -0.00066 2.09950 A24 1.85991 -0.00002 0.00000 0.00286 0.00286 1.86277 A25 1.85984 -0.00007 0.00000 0.00869 0.00883 1.86867 A26 2.22606 -0.00010 0.00000 -0.00656 -0.00657 2.21949 A27 1.99793 0.00010 0.00000 -0.00467 -0.00471 1.99322 A28 1.90453 -0.00001 0.00000 -0.00265 -0.00295 1.90158 A29 1.87009 -0.00008 0.00000 -0.00437 -0.00435 1.86573 A30 1.86057 -0.00004 0.00000 0.00668 0.00679 1.86736 A31 2.22644 -0.00021 0.00000 -0.00870 -0.00865 2.21779 A32 1.90254 0.00002 0.00000 -0.00001 -0.00023 1.90231 A33 1.99347 0.00020 0.00000 0.00158 0.00164 1.99511 A34 1.46249 -0.00017 0.00000 -0.01142 -0.01139 1.45111 A35 1.91087 0.00002 0.00000 0.00034 0.00033 1.91120 A36 1.87962 0.00000 0.00000 -0.00020 -0.00021 1.87941 A37 1.96709 0.00000 0.00000 0.00039 0.00040 1.96749 A38 1.84505 0.00002 0.00000 -0.00129 -0.00129 1.84377 A39 1.94803 -0.00002 0.00000 0.00166 0.00165 1.94967 A40 1.90792 -0.00002 0.00000 -0.00108 -0.00107 1.90685 A41 1.96745 0.00001 0.00000 0.00003 0.00006 1.96750 A42 1.91044 0.00001 0.00000 0.00067 0.00066 1.91109 A43 1.88043 0.00000 0.00000 -0.00073 -0.00074 1.87970 A44 1.94857 -0.00001 0.00000 0.00115 0.00113 1.94969 A45 1.90744 -0.00002 0.00000 -0.00062 -0.00061 1.90683 A46 1.84419 0.00001 0.00000 -0.00062 -0.00061 1.84358 A47 1.86788 -0.00013 0.00000 -0.00181 -0.00280 1.86508 A48 1.86839 -0.00022 0.00000 -0.00267 -0.00365 1.86474 A49 1.87516 0.00033 0.00000 -0.00192 -0.00271 1.87245 A50 1.91734 -0.00013 0.00000 0.00159 0.00178 1.91912 A51 1.91560 -0.00004 0.00000 0.00031 0.00052 1.91612 A52 1.91781 -0.00011 0.00000 0.00140 0.00160 1.91941 A53 1.91605 -0.00004 0.00000 -0.00003 0.00016 1.91621 A54 1.92136 0.00000 0.00000 -0.00134 -0.00136 1.92000 D1 -1.13343 -0.00001 0.00000 -0.00252 -0.00255 -1.13598 D2 -1.55075 0.00001 0.00000 -0.00154 -0.00155 -1.55230 D3 -2.98963 -0.00005 0.00000 -0.00552 -0.00554 -2.99517 D4 0.59551 0.00001 0.00000 0.00531 0.00529 0.60080 D5 1.76651 -0.00001 0.00000 -0.00334 -0.00335 1.76316 D6 1.34920 0.00001 0.00000 -0.00236 -0.00236 1.34684 D7 -0.08968 -0.00006 0.00000 -0.00634 -0.00635 -0.09603 D8 -2.78773 0.00001 0.00000 0.00449 0.00449 -2.78325 D9 0.00190 0.00001 0.00000 -0.00203 -0.00203 -0.00012 D10 2.89924 0.00000 0.00000 0.00057 0.00058 2.89983 D11 -2.89930 0.00001 0.00000 -0.00121 -0.00123 -2.90053 D12 -0.00196 0.00000 0.00000 0.00138 0.00138 -0.00058 D13 0.98860 -0.00001 0.00000 -0.00194 -0.00192 0.98668 D14 3.02057 -0.00006 0.00000 0.00056 0.00035 3.02093 D15 3.11593 0.00001 0.00000 -0.00111 -0.00105 3.11488 D16 -1.13528 -0.00004 0.00000 0.00139 0.00122 -1.13406 D17 -1.13116 0.00001 0.00000 -0.00100 -0.00098 -1.13214 D18 0.90082 -0.00004 0.00000 0.00150 0.00129 0.90211 D19 -0.55890 -0.00001 0.00000 -0.00833 -0.00833 -0.56722 D20 -2.73878 -0.00001 0.00000 -0.01035 -0.01033 -2.74912 D21 1.54709 -0.00003 0.00000 -0.00957 -0.00956 1.53754 D22 1.22373 0.00005 0.00000 -0.00151 -0.00154 1.22219 D23 -0.95616 0.00005 0.00000 -0.00353 -0.00355 -0.95970 D24 -2.95347 0.00003 0.00000 -0.00275 -0.00277 -2.95624 D25 1.33619 0.00000 0.00000 -0.00204 -0.00205 1.33414 D26 -0.84369 0.00000 0.00000 -0.00406 -0.00406 -0.84775 D27 -2.84100 -0.00002 0.00000 -0.00329 -0.00328 -2.84428 D28 3.01067 0.00005 0.00000 0.00192 0.00189 3.01257 D29 0.83079 0.00005 0.00000 -0.00010 -0.00011 0.83068 D30 -1.16652 0.00003 0.00000 0.00067 0.00067 -1.16586 D31 1.14137 0.00002 0.00000 -0.00106 -0.00105 1.14032 D32 -1.75457 0.00003 0.00000 -0.00378 -0.00378 -1.75835 D33 1.56413 -0.00002 0.00000 -0.00562 -0.00559 1.55853 D34 -1.33182 -0.00001 0.00000 -0.00834 -0.00832 -1.34014 D35 2.98842 0.00004 0.00000 0.00772 0.00774 2.99616 D36 0.09248 0.00005 0.00000 0.00500 0.00501 0.09748 D37 -0.60410 -0.00002 0.00000 0.00180 0.00180 -0.60230 D38 2.78314 -0.00001 0.00000 -0.00092 -0.00093 2.78221 D39 -0.98359 0.00004 0.00000 -0.00182 -0.00185 -0.98543 D40 -3.01855 0.00008 0.00000 -0.00298 -0.00280 -3.02134 D41 -3.10951 0.00003 0.00000 -0.00344 -0.00352 -3.11303 D42 1.13871 0.00006 0.00000 -0.00460 -0.00446 1.13425 D43 1.13673 0.00002 0.00000 -0.00286 -0.00291 1.13382 D44 -0.89823 0.00005 0.00000 -0.00403 -0.00386 -0.90209 D45 2.75677 0.00001 0.00000 -0.00245 -0.00245 2.75432 D46 -1.52830 0.00004 0.00000 -0.00390 -0.00391 -1.53221 D47 0.57752 0.00001 0.00000 -0.00515 -0.00514 0.57238 D48 0.95729 -0.00007 0.00000 0.00180 0.00182 0.95912 D49 2.95541 -0.00004 0.00000 0.00034 0.00036 2.95577 D50 -1.22196 -0.00007 0.00000 -0.00090 -0.00087 -1.22282 D51 0.83931 0.00002 0.00000 0.00735 0.00734 0.84665 D52 2.83742 0.00005 0.00000 0.00590 0.00588 2.84331 D53 -1.33994 0.00002 0.00000 0.00465 0.00465 -1.33529 D54 -0.82021 -0.00006 0.00000 -0.00776 -0.00775 -0.82796 D55 1.17790 -0.00003 0.00000 -0.00921 -0.00921 1.16870 D56 -2.99946 -0.00005 0.00000 -0.01046 -0.01044 -3.00990 D57 -0.00371 -0.00002 0.00000 0.00265 0.00266 -0.00106 D58 -1.76095 0.00000 0.00000 -0.00298 -0.00297 -1.76392 D59 2.00336 -0.00010 0.00000 0.00818 0.00820 2.01156 D60 1.74634 0.00004 0.00000 0.01827 0.01824 1.76458 D61 -0.01090 0.00006 0.00000 0.01263 0.01262 0.00172 D62 -2.52978 -0.00004 0.00000 0.02380 0.02379 -2.50598 D63 -2.00561 0.00008 0.00000 -0.00767 -0.00767 -2.01328 D64 2.52034 0.00010 0.00000 -0.01331 -0.01330 2.50704 D65 0.00146 0.00000 0.00000 -0.00214 -0.00213 -0.00066 D66 -1.93905 0.00010 0.00000 0.04129 0.04131 -1.89774 D67 2.68168 -0.00001 0.00000 0.02479 0.02475 2.70643 D68 0.06289 0.00003 0.00000 0.04784 0.04779 0.11068 D69 2.24278 -0.00004 0.00000 -0.00127 -0.00131 2.24147 D70 -0.32298 -0.00003 0.00000 0.00156 0.00154 -0.32144 D71 -1.54815 0.00001 0.00000 -0.01362 -0.01376 -1.56191 D72 1.94797 -0.00014 0.00000 -0.04605 -0.04604 1.90193 D73 -0.06524 -0.00003 0.00000 -0.04444 -0.04439 -0.10963 D74 -2.67521 0.00004 0.00000 -0.03095 -0.03083 -2.70605 D75 -0.01095 0.00000 0.00000 0.00768 0.00769 -0.00327 D76 2.14797 0.00001 0.00000 0.00946 0.00946 2.15743 D77 -2.10141 0.00001 0.00000 0.00900 0.00899 -2.09242 D78 -2.16977 -0.00002 0.00000 0.00567 0.00568 -2.16409 D79 -0.01084 0.00000 0.00000 0.00745 0.00745 -0.00339 D80 2.02296 0.00000 0.00000 0.00699 0.00699 2.02995 D81 2.07858 -0.00002 0.00000 0.00694 0.00695 2.08553 D82 -2.04568 0.00000 0.00000 0.00872 0.00873 -2.03695 D83 -0.01188 -0.00001 0.00000 0.00826 0.00826 -0.00362 D84 -0.10199 -0.00008 0.00000 -0.07450 -0.07451 -0.17649 D85 1.98370 -0.00008 0.00000 -0.07306 -0.07319 1.91051 D86 -2.18458 -0.00020 0.00000 -0.07351 -0.07340 -2.25798 D87 0.10289 0.00007 0.00000 0.07319 0.07316 0.17605 D88 -1.98250 0.00009 0.00000 0.07162 0.07173 -1.91077 D89 2.18519 0.00019 0.00000 0.07242 0.07228 2.25747 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.157702 0.001800 NO RMS Displacement 0.019462 0.001200 NO Predicted change in Energy=-6.469173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829839 0.615256 0.054152 2 6 0 -0.885689 -0.056431 0.815667 3 6 0 -0.870874 2.672521 0.836994 4 6 0 -1.822284 2.023045 0.064983 5 1 0 -2.403959 0.083644 -0.702267 6 1 0 -2.390145 2.572417 -0.683420 7 6 0 1.030143 0.619249 -0.307037 8 1 0 0.743675 -0.022310 -1.123751 9 6 0 1.033350 2.008239 -0.292245 10 1 0 0.748144 2.666867 -1.095615 11 1 0 -0.762935 3.752759 0.750809 12 1 0 -0.788739 -1.136188 0.712181 13 6 0 -0.420042 2.074350 2.154008 14 1 0 0.565190 2.473577 2.418864 15 1 0 -1.104714 2.432833 2.935170 16 6 0 -0.426039 0.516156 2.140976 17 1 0 0.556974 0.104975 2.395722 18 1 0 -1.110709 0.149917 2.918589 19 8 0 2.118901 0.156627 0.427550 20 8 0 2.123483 2.451057 0.452556 21 6 0 2.724611 1.296332 1.030917 22 1 0 2.548328 1.284712 2.115420 23 1 0 3.803108 1.296389 0.825642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386538 0.000000 3 C 2.401000 2.729076 0.000000 4 C 1.407851 2.401032 1.386724 0.000000 5 H 1.088299 2.151486 3.379639 2.165247 0.000000 6 H 2.165279 3.379569 2.151712 1.088293 2.488882 7 C 2.882701 2.321081 3.023012 3.200841 3.498019 8 H 2.901193 2.533246 3.703161 3.490088 3.177496 9 C 3.202850 3.028703 2.311390 2.877930 3.960717 10 H 3.489565 3.706583 2.521157 2.892852 4.094327 11 H 3.386376 3.811719 1.089033 2.141142 4.273967 12 H 2.141132 1.089029 3.811639 3.386419 2.469330 13 C 2.919911 2.558947 1.515119 2.516534 4.007136 14 H 3.844657 3.328097 2.145733 3.382864 4.926366 15 H 3.482766 3.276690 2.124729 2.986772 4.520804 16 C 2.517005 1.515116 2.558937 2.920610 3.490454 17 H 3.382339 2.145671 3.325759 3.843463 4.285454 18 H 2.989764 2.124969 3.279342 3.486834 3.845450 19 O 3.992783 3.037036 3.928883 4.375833 4.662411 20 O 4.376945 3.933759 3.027047 3.987792 5.237938 21 C 4.707542 3.861420 3.854739 4.704827 5.547682 22 H 4.885217 3.909027 3.905295 4.883818 5.822978 23 H 5.726188 4.880065 4.872369 5.722907 6.506377 6 7 8 9 10 6 H 0.000000 7 C 3.956627 0.000000 8 H 4.092350 1.077349 0.000000 9 C 3.491652 1.389073 2.213242 0.000000 10 H 3.166652 2.212265 2.689327 1.077282 0.000000 11 H 2.469420 3.762055 4.476047 2.712555 2.621413 12 H 4.273868 2.725564 2.638118 3.770452 4.482562 13 C 3.490039 3.205792 4.061271 2.846204 3.503682 14 H 4.285784 3.329452 4.337214 2.790309 3.524542 15 H 3.842656 4.284695 5.091081 3.894587 4.442419 16 C 4.007884 2.850239 3.509504 3.205729 4.059531 17 H 4.924926 2.791644 3.526719 3.327840 4.334659 18 H 4.525475 3.899767 4.450720 4.284834 5.089617 19 O 5.234672 1.392491 2.080817 2.263845 3.240418 20 O 4.655965 2.264486 3.241320 1.392554 2.082058 21 C 5.543291 2.262695 3.210220 2.262285 3.210440 22 H 5.820670 2.935307 3.931578 2.935218 3.932145 23 H 6.500915 3.070964 3.859951 3.070498 3.860342 11 12 13 14 15 11 H 0.000000 12 H 4.889168 0.000000 13 C 2.214408 3.538694 0.000000 14 H 2.486490 4.216194 1.095543 0.000000 15 H 2.574966 4.216566 1.098863 1.748374 0.000000 16 C 3.538597 2.214327 1.558260 2.211618 2.182887 17 H 4.213577 2.487115 2.211656 2.368729 2.910521 18 H 4.219086 2.574095 2.182898 2.908222 2.282984 19 O 4.619702 3.194802 3.620021 3.427478 4.675571 20 O 3.180377 4.627826 3.083240 2.509014 4.072464 21 C 4.274982 4.285135 3.428628 2.824075 4.425104 22 H 4.349470 4.354980 3.071846 2.332019 3.915978 23 H 5.185374 5.197631 4.494973 3.795819 5.461532 16 17 18 19 20 16 C 0.000000 17 H 1.095573 0.000000 18 H 1.098902 1.748306 0.000000 19 O 3.088982 2.513163 4.078689 0.000000 20 O 3.618656 3.425485 4.672961 2.294571 0.000000 21 C 3.430379 2.825009 4.425749 1.424733 1.424516 22 H 3.072163 2.331488 3.914254 2.075063 2.075084 23 H 4.497172 3.797632 5.462639 2.072218 2.072098 21 22 23 21 C 0.000000 22 H 1.098799 0.000000 23 H 1.097859 1.799483 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 -2.112900 -0.700375 -0.725932 2 6 0 -1.198247 -1.364641 0.076968 3 6 0 -1.189338 1.364419 0.079336 4 6 0 -2.108385 0.707469 -0.724885 5 1 0 -2.655784 -1.238549 -1.500555 6 1 0 -2.647332 1.250318 -1.498986 7 6 0 0.759080 -0.692839 -0.974209 8 1 0 0.506205 -1.340770 -1.796961 9 6 0 0.759130 0.696225 -0.969240 10 1 0 0.504581 1.348541 -1.787913 11 1 0 -1.080088 2.444248 -0.010258 12 1 0 -1.095296 -2.444894 -0.014891 13 6 0 -0.789644 0.776545 1.417332 14 1 0 0.183646 1.179736 1.717926 15 1 0 -1.505227 1.139086 2.168334 16 6 0 -0.792236 -0.781712 1.415223 17 1 0 0.180735 -1.188982 1.711426 18 1 0 -1.506336 -1.143897 2.167864 19 8 0 1.818903 -1.147928 -0.194016 20 8 0 1.818247 1.146626 -0.185266 21 6 0 2.398256 -0.002693 0.424572 22 1 0 2.179399 -0.007015 1.501345 23 1 0 3.484002 -0.001789 0.261941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098581 1.0127394 0.9488902 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 650.5583626297 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_exots_b3lyptsopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001643 0.001386 -0.000501 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488661755 A.U. after 12 cycles NFock= 12 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 0.000221204 -0.000046449 -0.000021120 2 6 0.000010139 0.000031291 0.000041526 3 6 -0.000054474 -0.000008154 0.000049313 4 6 0.000025759 0.000088924 0.000056710 5 1 0.000021602 0.000001769 -0.000018905 6 1 0.000005430 -0.000007545 -0.000007885 7 6 0.000098260 -0.000097406 -0.000143530 8 1 -0.000155820 0.000074326 0.000084413 9 6 -0.000444074 0.000077293 -0.000329997 10 1 0.000227644 0.000008684 -0.000008549 11 1 -0.000078897 0.000027347 0.000022053 12 1 -0.000015716 -0.000011655 -0.000055154 13 6 -0.000049538 -0.000004505 0.000138408 14 1 -0.000006276 -0.000047849 -0.000016730 15 1 -0.000040594 0.000003822 -0.000003236 16 6 -0.000011451 -0.000003173 0.000035107 17 1 0.000004753 0.000035652 -0.000021832 18 1 -0.000033897 -0.000000896 -0.000006217 19 8 0.000277610 -0.000169480 0.000550503 20 8 0.000207950 0.000147619 0.000312375 21 6 0.000057381 -0.000113549 -0.000509724 22 1 -0.000157004 0.000020664 -0.000061182 23 1 -0.000109992 -0.000006733 -0.000086349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550503 RMS 0.000144979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361243 RMS 0.000068797 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03019 0.00114 0.00186 0.00419 0.00594 Eigenvalues --- 0.00764 0.01108 0.01181 0.01220 0.01297 Eigenvalues --- 0.01526 0.01965 0.02115 0.02608 0.03044 Eigenvalues --- 0.03213 0.03600 0.03883 0.04014 0.04783 Eigenvalues --- 0.05357 0.05660 0.05888 0.06423 0.07027 Eigenvalues --- 0.07368 0.07927 0.08022 0.09098 0.09338 Eigenvalues --- 0.09795 0.10082 0.10431 0.11128 0.11748 Eigenvalues --- 0.11778 0.12344 0.14969 0.17470 0.18704 Eigenvalues --- 0.23536 0.25036 0.25853 0.26246 0.28370 Eigenvalues --- 0.28869 0.29814 0.30261 0.30454 0.31374 Eigenvalues --- 0.31724 0.31920 0.32559 0.33585 0.34345 Eigenvalues --- 0.35044 0.35481 0.36162 0.36219 0.37506 Eigenvalues --- 0.43028 0.45622 0.46699 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D60 1 0.50443 0.45957 -0.22486 0.21034 -0.18902 D67 D74 D58 R5 R10 1 0.18642 -0.16760 0.16562 0.15302 0.15210 RFO step: Lambda0=1.461875328D-08 Lambda=-1.43281465D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00525525 RMS(Int)= 0.00003378 Iteration 2 RMS(Cart)= 0.00004047 RMS(Int)= 0.00001105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62018 -0.00013 0.00000 -0.00011 -0.00011 2.62007 R2 2.66045 0.00003 0.00000 -0.00029 -0.00028 2.66017 R3 2.05659 0.00000 0.00000 0.00003 0.00003 2.05661 R4 4.38621 0.00000 0.00000 -0.00042 -0.00042 4.38579 R5 4.78714 -0.00008 0.00000 -0.00359 -0.00359 4.78355 R6 2.05797 0.00002 0.00000 0.00006 0.00006 2.05803 R7 2.86315 0.00001 0.00000 -0.00016 -0.00016 2.86299 R8 2.62053 -0.00010 0.00000 0.00012 0.00012 2.62065 R9 4.36789 0.00009 0.00000 -0.00232 -0.00231 4.36558 R10 4.76430 0.00007 0.00000 0.00650 0.00649 4.77079 R11 2.05797 0.00002 0.00000 0.00002 0.00002 2.05799 R12 2.86316 0.00008 0.00000 0.00023 0.00023 2.86339 R13 2.05658 0.00000 0.00000 -0.00001 -0.00001 2.05656 R14 2.03590 -0.00008 0.00000 -0.00019 -0.00019 2.03571 R15 2.62497 0.00020 0.00000 0.00037 0.00037 2.62534 R16 2.63143 0.00027 0.00000 0.00053 0.00053 2.63196 R17 2.03577 -0.00010 0.00000 0.00001 0.00002 2.03578 R18 2.63154 0.00015 0.00000 0.00141 0.00141 2.63296 R19 4.95375 0.00004 0.00000 0.00921 0.00921 4.96296 R20 2.07028 -0.00003 0.00000 -0.00004 -0.00004 2.07023 R21 2.07655 0.00002 0.00000 0.00000 0.00000 2.07655 R22 2.94468 -0.00001 0.00000 -0.00010 -0.00010 2.94458 R23 2.07033 -0.00001 0.00000 -0.00003 -0.00003 2.07030 R24 2.07662 0.00002 0.00000 0.00002 0.00002 2.07664 R25 2.69236 -0.00025 0.00000 -0.00065 -0.00066 2.69170 R26 2.69195 -0.00009 0.00000 -0.00037 -0.00037 2.69157 R27 2.07643 -0.00003 0.00000 -0.00032 -0.00032 2.07611 R28 2.07465 -0.00009 0.00000 0.00030 0.00030 2.07496 A1 2.06750 0.00005 0.00000 0.00028 0.00028 2.06778 A2 2.09939 -0.00003 0.00000 -0.00018 -0.00018 2.09921 A3 2.09051 -0.00002 0.00000 -0.00004 -0.00003 2.09048 A4 1.72680 -0.00007 0.00000 -0.00073 -0.00074 1.72607 A5 1.58177 -0.00008 0.00000 -0.00079 -0.00079 1.58098 A6 2.08144 0.00000 0.00000 -0.00043 -0.00043 2.08101 A7 2.09893 -0.00003 0.00000 0.00034 0.00034 2.09927 A8 1.74080 -0.00003 0.00000 -0.00028 -0.00028 1.74052 A9 1.63352 0.00011 0.00000 0.00025 0.00026 1.63378 A10 1.45388 -0.00002 0.00000 -0.00067 -0.00067 1.45320 A11 2.05947 0.00011 0.00000 0.00051 0.00051 2.05998 A12 2.01619 0.00003 0.00000 0.00045 0.00045 2.01663 A13 1.73011 -0.00009 0.00000 -0.00067 -0.00068 1.72943 A14 1.58358 -0.00003 0.00000 -0.00029 -0.00029 1.58328 A15 2.08118 0.00000 0.00000 -0.00057 -0.00057 2.08061 A16 2.09805 -0.00003 0.00000 -0.00006 -0.00006 2.09799 A17 1.73631 0.00000 0.00000 0.00159 0.00160 1.73790 A18 1.63692 0.00011 0.00000 0.00074 0.00074 1.63766 A19 2.06503 0.00007 0.00000 0.00015 0.00015 2.06518 A20 2.01630 0.00002 0.00000 -0.00007 -0.00007 2.01623 A21 2.06724 -0.00001 0.00000 -0.00024 -0.00024 2.06700 A22 2.09058 0.00000 0.00000 0.00002 0.00002 2.09060 A23 2.09950 0.00001 0.00000 0.00007 0.00007 2.09956 A24 1.86277 -0.00002 0.00000 -0.00079 -0.00078 1.86199 A25 1.86867 0.00000 0.00000 -0.00295 -0.00293 1.86573 A26 2.21949 -0.00004 0.00000 -0.00002 -0.00002 2.21947 A27 1.99322 0.00002 0.00000 0.00192 0.00192 1.99514 A28 1.90158 0.00005 0.00000 0.00129 0.00127 1.90285 A29 1.86573 -0.00002 0.00000 0.00084 0.00084 1.86657 A30 1.86736 0.00005 0.00000 -0.00214 -0.00213 1.86523 A31 2.21779 0.00013 0.00000 -0.00020 -0.00020 2.21759 A32 1.90231 -0.00006 0.00000 -0.00057 -0.00059 1.90172 A33 1.99511 -0.00009 0.00000 -0.00152 -0.00151 1.99360 A34 1.45111 0.00005 0.00000 -0.00401 -0.00400 1.44711 A35 1.91120 0.00002 0.00000 -0.00020 -0.00020 1.91101 A36 1.87941 -0.00001 0.00000 -0.00014 -0.00014 1.87927 A37 1.96749 -0.00001 0.00000 0.00004 0.00004 1.96753 A38 1.84377 0.00001 0.00000 0.00073 0.00074 1.84450 A39 1.94967 -0.00003 0.00000 -0.00085 -0.00085 1.94883 A40 1.90685 0.00002 0.00000 0.00049 0.00049 1.90734 A41 1.96750 0.00001 0.00000 -0.00008 -0.00008 1.96742 A42 1.91109 0.00001 0.00000 -0.00012 -0.00012 1.91097 A43 1.87970 -0.00002 0.00000 -0.00004 -0.00005 1.87965 A44 1.94969 -0.00002 0.00000 -0.00079 -0.00079 1.94890 A45 1.90683 0.00000 0.00000 0.00042 0.00042 1.90725 A46 1.84358 0.00002 0.00000 0.00069 0.00069 1.84427 A47 1.86508 -0.00020 0.00000 0.00043 0.00035 1.86543 A48 1.86474 -0.00013 0.00000 0.00097 0.00089 1.86563 A49 1.87245 0.00036 0.00000 0.00227 0.00221 1.87466 A50 1.91912 -0.00016 0.00000 -0.00164 -0.00163 1.91749 A51 1.91612 -0.00008 0.00000 -0.00011 -0.00009 1.91602 A52 1.91941 -0.00020 0.00000 -0.00170 -0.00169 1.91772 A53 1.91621 -0.00006 0.00000 -0.00004 -0.00003 1.91619 A54 1.92000 0.00014 0.00000 0.00123 0.00123 1.92123 D1 -1.13598 -0.00009 0.00000 -0.00112 -0.00112 -1.13710 D2 -1.55230 -0.00008 0.00000 -0.00138 -0.00138 -1.55368 D3 -2.99517 0.00000 0.00000 -0.00019 -0.00019 -2.99536 D4 0.60080 -0.00001 0.00000 -0.00118 -0.00119 0.59961 D5 1.76316 -0.00006 0.00000 -0.00085 -0.00085 1.76231 D6 1.34684 -0.00004 0.00000 -0.00111 -0.00111 1.34573 D7 -0.09603 0.00003 0.00000 0.00008 0.00008 -0.09595 D8 -2.78325 0.00002 0.00000 -0.00092 -0.00092 -2.78416 D9 -0.00012 0.00002 0.00000 0.00125 0.00125 0.00113 D10 2.89983 0.00003 0.00000 0.00056 0.00056 2.90039 D11 -2.90053 -0.00001 0.00000 0.00101 0.00100 -2.89953 D12 -0.00058 0.00000 0.00000 0.00031 0.00031 -0.00027 D13 0.98668 -0.00002 0.00000 -0.00074 -0.00074 0.98594 D14 3.02093 0.00003 0.00000 -0.00108 -0.00109 3.01983 D15 3.11488 -0.00005 0.00000 -0.00149 -0.00149 3.11339 D16 -1.13406 -0.00001 0.00000 -0.00183 -0.00184 -1.13590 D17 -1.13214 0.00000 0.00000 -0.00102 -0.00102 -1.13315 D18 0.90211 0.00004 0.00000 -0.00136 -0.00137 0.90074 D19 -0.56722 0.00002 0.00000 0.00070 0.00070 -0.56652 D20 -2.74912 0.00003 0.00000 0.00188 0.00188 -2.74724 D21 1.53754 0.00001 0.00000 0.00115 0.00115 1.53869 D22 1.22219 -0.00001 0.00000 0.00006 0.00006 1.22225 D23 -0.95970 0.00000 0.00000 0.00124 0.00124 -0.95846 D24 -2.95624 -0.00001 0.00000 0.00051 0.00051 -2.95573 D25 1.33414 -0.00003 0.00000 0.00027 0.00027 1.33441 D26 -0.84775 -0.00002 0.00000 0.00144 0.00144 -0.84630 D27 -2.84428 -0.00003 0.00000 0.00072 0.00072 -2.84356 D28 3.01257 0.00002 0.00000 -0.00004 -0.00004 3.01252 D29 0.83068 0.00003 0.00000 0.00113 0.00113 0.83181 D30 -1.16586 0.00001 0.00000 0.00040 0.00040 -1.16545 D31 1.14032 0.00005 0.00000 -0.00026 -0.00026 1.14006 D32 -1.75835 0.00004 0.00000 0.00044 0.00044 -1.75791 D33 1.55853 0.00003 0.00000 -0.00076 -0.00076 1.55777 D34 -1.34014 0.00003 0.00000 -0.00006 -0.00006 -1.34020 D35 2.99616 0.00000 0.00000 0.00103 0.00103 2.99719 D36 0.09748 -0.00001 0.00000 0.00173 0.00173 0.09921 D37 -0.60230 -0.00002 0.00000 -0.00071 -0.00071 -0.60301 D38 2.78221 -0.00002 0.00000 -0.00001 -0.00001 2.78220 D39 -0.98543 -0.00005 0.00000 -0.00133 -0.00134 -0.98677 D40 -3.02134 0.00000 0.00000 -0.00003 -0.00002 -3.02136 D41 -3.11303 -0.00003 0.00000 -0.00100 -0.00101 -3.11404 D42 1.13425 0.00002 0.00000 0.00030 0.00031 1.13456 D43 1.13382 -0.00007 0.00000 -0.00135 -0.00135 1.13247 D44 -0.90209 -0.00002 0.00000 -0.00005 -0.00003 -0.90212 D45 2.75432 -0.00002 0.00000 -0.00100 -0.00100 2.75332 D46 -1.53221 0.00000 0.00000 -0.00031 -0.00031 -1.53252 D47 0.57238 0.00001 0.00000 0.00023 0.00023 0.57261 D48 0.95912 0.00002 0.00000 -0.00064 -0.00064 0.95848 D49 2.95577 0.00004 0.00000 0.00004 0.00005 2.95582 D50 -1.22282 0.00005 0.00000 0.00058 0.00059 -1.22224 D51 0.84665 -0.00001 0.00000 -0.00065 -0.00066 0.84599 D52 2.84331 0.00001 0.00000 0.00003 0.00003 2.84334 D53 -1.33529 0.00002 0.00000 0.00057 0.00057 -1.33472 D54 -0.82796 -0.00004 0.00000 -0.00279 -0.00279 -0.83075 D55 1.16870 -0.00002 0.00000 -0.00211 -0.00211 1.16659 D56 -3.00990 -0.00001 0.00000 -0.00157 -0.00157 -3.01146 D57 -0.00106 0.00003 0.00000 0.00115 0.00115 0.00009 D58 -1.76392 -0.00003 0.00000 -0.00560 -0.00561 -1.76953 D59 2.01156 0.00004 0.00000 -0.00120 -0.00120 2.01036 D60 1.76458 -0.00004 0.00000 -0.00176 -0.00176 1.76283 D61 0.00172 -0.00010 0.00000 -0.00851 -0.00851 -0.00679 D62 -2.50598 -0.00003 0.00000 -0.00411 -0.00410 -2.51009 D63 -2.01328 0.00002 0.00000 0.00435 0.00435 -2.00893 D64 2.50704 -0.00004 0.00000 -0.00239 -0.00240 2.50464 D65 -0.00066 0.00003 0.00000 0.00201 0.00201 0.00134 D66 -1.89774 -0.00011 0.00000 -0.01276 -0.01276 -1.91050 D67 2.70643 -0.00008 0.00000 -0.01008 -0.01008 2.69635 D68 0.11068 -0.00011 0.00000 -0.01457 -0.01457 0.09611 D69 2.24147 -0.00002 0.00000 0.00396 0.00396 2.24543 D70 -0.32144 0.00003 0.00000 0.00072 0.00072 -0.32072 D71 -1.56191 -0.00008 0.00000 -0.00033 -0.00033 -1.56225 D72 1.90193 0.00003 0.00000 0.01096 0.01096 1.91289 D73 -0.10963 0.00006 0.00000 0.01139 0.01139 -0.09825 D74 -2.70605 0.00003 0.00000 0.01469 0.01469 -2.69135 D75 -0.00327 0.00000 0.00000 -0.00021 -0.00021 -0.00348 D76 2.15743 0.00000 0.00000 -0.00103 -0.00103 2.15640 D77 -2.09242 0.00001 0.00000 -0.00039 -0.00039 -2.09281 D78 -2.16409 0.00000 0.00000 0.00068 0.00067 -2.16341 D79 -0.00339 0.00000 0.00000 -0.00015 -0.00015 -0.00354 D80 2.02995 0.00001 0.00000 0.00050 0.00050 2.03044 D81 2.08553 -0.00002 0.00000 -0.00003 -0.00003 2.08550 D82 -2.03695 -0.00001 0.00000 -0.00086 -0.00085 -2.03781 D83 -0.00362 0.00000 0.00000 -0.00021 -0.00021 -0.00383 D84 -0.17649 0.00011 0.00000 0.02129 0.02130 -0.15520 D85 1.91051 -0.00001 0.00000 0.01967 0.01966 1.93018 D86 -2.25798 0.00001 0.00000 0.02008 0.02009 -2.23789 D87 0.17605 -0.00008 0.00000 -0.02001 -0.02003 0.15602 D88 -1.91077 0.00001 0.00000 -0.01843 -0.01843 -1.92920 D89 2.25747 0.00000 0.00000 -0.01884 -0.01886 2.23861 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.040816 0.001800 NO RMS Displacement 0.005254 0.001200 NO Predicted change in Energy=-7.181637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829231 0.615630 0.052122 2 6 0 -0.887176 -0.056355 0.815864 3 6 0 -0.872008 2.672494 0.837401 4 6 0 -1.822169 2.023267 0.063526 5 1 0 -2.401262 0.084154 -0.705992 6 1 0 -2.388527 2.572762 -0.685916 7 6 0 1.030384 0.618987 -0.303626 8 1 0 0.743759 -0.023063 -1.119765 9 6 0 1.032213 2.008179 -0.289318 10 1 0 0.752394 2.666094 -1.095174 11 1 0 -0.765210 3.752937 0.752262 12 1 0 -0.790271 -1.136098 0.711846 13 6 0 -0.423818 2.074006 2.155312 14 1 0 0.561446 2.472272 2.421400 15 1 0 -1.109772 2.432927 2.935149 16 6 0 -0.429878 0.515869 2.142045 17 1 0 0.553168 0.105412 2.397765 18 1 0 -1.115726 0.149113 2.918390 19 8 0 2.115559 0.155889 0.436478 20 8 0 2.120416 2.451768 0.459236 21 6 0 2.730237 1.296829 1.027497 22 1 0 2.569927 1.286256 2.114317 23 1 0 3.805487 1.296667 0.805048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386482 0.000000 3 C 2.400756 2.728976 0.000000 4 C 1.407701 2.401053 1.386790 0.000000 5 H 1.088312 2.151336 3.379376 2.165102 0.000000 6 H 2.165151 3.379594 2.151806 1.088287 2.488722 7 C 2.881661 2.320859 3.022901 3.200604 3.496304 8 H 2.898538 2.531347 3.702327 3.488786 3.173935 9 C 3.200569 3.027836 2.310166 2.876148 3.957808 10 H 3.490770 3.708367 2.524593 2.895546 4.094316 11 H 3.386006 3.811776 1.089042 2.140860 4.273540 12 H 2.140847 1.089062 3.811538 3.386255 2.468719 13 C 2.919838 2.558762 1.515240 2.516651 4.007101 14 H 3.843948 3.327192 2.145677 3.382721 4.925579 15 H 3.483107 3.276804 2.124728 2.986896 4.521348 16 C 2.517125 1.515031 2.559024 2.920782 3.490566 17 H 3.382039 2.145500 3.325022 3.843055 4.285139 18 H 2.990354 2.124869 3.279842 3.487372 3.846163 19 O 3.990045 3.034041 3.926779 4.374003 4.659620 20 O 4.374569 3.932363 3.024290 3.985496 5.235354 21 C 4.712126 3.868019 3.860668 4.709708 5.550482 22 H 4.904588 3.929396 3.924167 4.903003 5.840541 23 H 5.725448 4.883838 4.875747 5.722615 6.502089 6 7 8 9 10 6 H 0.000000 7 C 3.956303 0.000000 8 H 4.091179 1.077249 0.000000 9 C 3.489629 1.389268 2.213322 0.000000 10 H 3.168846 2.212346 2.689283 1.077290 0.000000 11 H 2.469074 3.763072 4.476567 2.712896 2.626285 12 H 4.273617 2.725123 2.635696 3.769650 4.483503 13 C 3.490188 3.205958 4.060427 2.846152 3.507093 14 H 4.285773 3.328714 4.335872 2.790160 3.527084 15 H 3.842769 4.284893 5.090166 3.894316 4.445844 16 C 4.008051 2.850317 3.508173 3.205655 4.062120 17 H 4.924477 2.790880 3.525032 3.327225 4.335598 18 H 4.526048 3.899738 4.449048 4.284759 5.092520 19 O 5.233339 1.392774 2.082247 2.265259 3.241189 20 O 4.653663 2.264777 3.242409 1.393302 2.081733 21 C 5.546668 2.262931 3.209197 2.263472 3.208189 22 H 5.838036 2.943109 3.938083 2.943332 3.938047 23 H 6.497476 3.064246 3.849776 3.065116 3.848058 11 12 13 14 15 11 H 0.000000 12 H 4.889267 0.000000 13 C 2.214477 3.538736 0.000000 14 H 2.487195 4.215454 1.095520 0.000000 15 H 2.574130 4.217001 1.098864 1.748844 0.000000 16 C 3.538722 2.214577 1.558205 2.210944 2.183204 17 H 4.213104 2.487670 2.211029 2.366993 2.910580 18 H 4.219303 2.574204 2.183171 2.908088 2.283883 19 O 4.619233 3.192007 3.616905 3.423567 4.672367 20 O 3.178954 4.626953 3.080991 2.506171 4.069965 21 C 4.280931 4.291008 3.438609 2.833423 4.435710 22 H 4.366103 4.373289 3.095923 2.352643 3.940660 23 H 5.189155 5.200772 4.507160 3.810307 5.476147 16 17 18 19 20 16 C 0.000000 17 H 1.095558 0.000000 18 H 1.098913 1.748761 0.000000 19 O 3.085092 2.508039 4.074449 0.000000 20 O 3.617119 3.423383 4.671431 2.295997 0.000000 21 C 3.440703 2.834914 4.436683 1.424386 1.424319 22 H 3.097272 2.354156 3.940008 2.073481 2.073589 23 H 4.509492 3.812272 5.477356 2.071973 2.072030 21 22 23 21 C 0.000000 22 H 1.098631 0.000000 23 H 1.098020 1.800251 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 -2.112016 -0.698960 -0.728387 2 6 0 -1.198827 -1.364642 0.074909 3 6 0 -1.189466 1.364310 0.081208 4 6 0 -2.107961 0.708731 -0.724874 5 1 0 -2.653483 -1.235929 -1.504855 6 1 0 -2.646059 1.252774 -1.498718 7 6 0 0.759160 -0.691799 -0.973878 8 1 0 0.505321 -1.339088 -1.796706 9 6 0 0.757908 0.697454 -0.967556 10 1 0 0.508109 1.350177 -1.787377 11 1 0 -1.081438 2.444466 -0.006016 12 1 0 -1.096026 -2.444763 -0.019049 13 6 0 -0.791233 0.774284 1.418829 14 1 0 0.182336 1.176076 1.720311 15 1 0 -1.507340 1.136257 2.169608 16 6 0 -0.793942 -0.783912 1.414364 17 1 0 0.179281 -1.190893 1.710085 18 1 0 -1.508487 -1.147623 2.165861 19 8 0 1.815893 -1.148440 -0.189905 20 8 0 1.815691 1.147536 -0.180275 21 6 0 2.405294 -0.002887 0.417704 22 1 0 2.203301 -0.007573 1.497596 23 1 0 3.488307 -0.002126 0.236789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9103636 1.0125451 0.9484278 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 650.5098937021 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_exots_b3lyptsopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000645 -0.000041 0.000014 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488667956 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053833 -0.000021693 -0.000039237 2 6 0.000055889 0.000002655 -0.000002098 3 6 -0.000013942 -0.000020172 0.000042717 4 6 -0.000016452 0.000015694 -0.000008825 5 1 -0.000000175 0.000000139 -0.000001345 6 1 -0.000001850 0.000000414 0.000001226 7 6 -0.000066565 -0.000036778 0.000095271 8 1 -0.000011198 -0.000000502 0.000023115 9 6 0.000151400 0.000005965 -0.000011859 10 1 -0.000031393 -0.000007895 -0.000041683 11 1 -0.000003615 0.000026085 0.000009204 12 1 0.000000671 0.000000954 -0.000010341 13 6 0.000001149 -0.000005832 0.000007717 14 1 0.000000760 -0.000000647 0.000008432 15 1 0.000003149 0.000000993 -0.000002628 16 6 0.000005694 0.000018048 -0.000023427 17 1 0.000010182 -0.000004874 0.000001249 18 1 0.000012570 -0.000000627 0.000004440 19 8 -0.000157535 0.000005994 -0.000132909 20 8 -0.000056500 -0.000030070 -0.000066985 21 6 0.000003273 0.000058321 0.000097391 22 1 0.000043000 -0.000006454 0.000022365 23 1 0.000017654 0.000000282 0.000028211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157535 RMS 0.000042093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121373 RMS 0.000019435 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03021 0.00102 0.00199 0.00461 0.00584 Eigenvalues --- 0.00758 0.01105 0.01180 0.01219 0.01297 Eigenvalues --- 0.01524 0.01963 0.02111 0.02609 0.03044 Eigenvalues --- 0.03212 0.03600 0.03881 0.04014 0.04782 Eigenvalues --- 0.05347 0.05659 0.05890 0.06422 0.07027 Eigenvalues --- 0.07369 0.07927 0.08023 0.09100 0.09348 Eigenvalues --- 0.09798 0.10090 0.10431 0.11128 0.11748 Eigenvalues --- 0.11778 0.12345 0.14970 0.17471 0.18707 Eigenvalues --- 0.23553 0.25040 0.25853 0.26280 0.28380 Eigenvalues --- 0.28878 0.29819 0.30288 0.30454 0.31374 Eigenvalues --- 0.31723 0.31920 0.32559 0.33588 0.34341 Eigenvalues --- 0.35044 0.35481 0.36162 0.36219 0.37513 Eigenvalues --- 0.43036 0.45622 0.46699 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D60 1 0.50454 0.45960 -0.22442 0.21116 -0.18933 D67 D74 D58 R5 R10 1 0.18870 -0.17067 0.16700 0.15333 0.14946 RFO step: Lambda0=1.997498509D-08 Lambda=-1.49416036D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120009 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62007 -0.00001 0.00000 0.00025 0.00025 2.62032 R2 2.66017 0.00002 0.00000 0.00005 0.00005 2.66022 R3 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05659 R4 4.38579 -0.00007 0.00000 -0.00771 -0.00771 4.37808 R5 4.78355 -0.00005 0.00000 -0.00301 -0.00301 4.78054 R6 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R7 2.86299 0.00000 0.00000 0.00019 0.00019 2.86319 R8 2.62065 0.00001 0.00000 -0.00029 -0.00029 2.62036 R9 4.36558 -0.00002 0.00000 0.00751 0.00751 4.37309 R10 4.77079 0.00002 0.00000 0.00293 0.00293 4.77372 R11 2.05799 0.00002 0.00000 0.00003 0.00003 2.05802 R12 2.86339 0.00001 0.00000 -0.00024 -0.00024 2.86315 R13 2.05656 0.00000 0.00000 0.00002 0.00002 2.05659 R14 2.03571 0.00000 0.00000 0.00009 0.00009 2.03580 R15 2.62534 -0.00002 0.00000 -0.00003 -0.00003 2.62530 R16 2.63196 -0.00012 0.00000 0.00022 0.00022 2.63218 R17 2.03578 0.00002 0.00000 -0.00005 -0.00005 2.03574 R18 2.63296 -0.00004 0.00000 -0.00078 -0.00078 2.63218 R19 4.96296 0.00003 0.00000 0.00503 0.00503 4.96799 R20 2.07023 0.00000 0.00000 0.00005 0.00005 2.07028 R21 2.07655 0.00000 0.00000 0.00003 0.00003 2.07658 R22 2.94458 0.00000 0.00000 -0.00006 -0.00006 2.94452 R23 2.07030 0.00001 0.00000 -0.00002 -0.00002 2.07028 R24 2.07664 0.00000 0.00000 -0.00004 -0.00004 2.07660 R25 2.69170 0.00009 0.00000 0.00016 0.00016 2.69186 R26 2.69157 0.00002 0.00000 0.00022 0.00022 2.69180 R27 2.07611 0.00002 0.00000 0.00003 0.00003 2.07614 R28 2.07496 0.00001 0.00000 0.00003 0.00003 2.07499 A1 2.06778 0.00000 0.00000 -0.00038 -0.00038 2.06740 A2 2.09921 0.00000 0.00000 0.00019 0.00019 2.09940 A3 2.09048 0.00000 0.00000 0.00006 0.00006 2.09054 A4 1.72607 -0.00001 0.00000 0.00105 0.00105 1.72712 A5 1.58098 -0.00002 0.00000 0.00081 0.00082 1.58179 A6 2.08101 -0.00001 0.00000 -0.00020 -0.00020 2.08082 A7 2.09927 0.00001 0.00000 -0.00047 -0.00047 2.09880 A8 1.74052 0.00000 0.00000 -0.00067 -0.00067 1.73985 A9 1.63378 -0.00001 0.00000 0.00155 0.00155 1.63532 A10 1.45320 0.00000 0.00000 -0.00086 -0.00086 1.45234 A11 2.05998 0.00000 0.00000 0.00188 0.00187 2.06185 A12 2.01663 0.00000 0.00000 -0.00019 -0.00019 2.01644 A13 1.72943 0.00000 0.00000 -0.00162 -0.00162 1.72781 A14 1.58328 -0.00001 0.00000 -0.00161 -0.00161 1.58168 A15 2.08061 0.00000 0.00000 0.00015 0.00015 2.08077 A16 2.09799 0.00001 0.00000 0.00075 0.00075 2.09874 A17 1.73790 0.00000 0.00000 0.00087 0.00087 1.73877 A18 1.63766 -0.00001 0.00000 -0.00155 -0.00155 1.63611 A19 2.06518 0.00000 0.00000 -0.00180 -0.00180 2.06338 A20 2.01623 0.00000 0.00000 0.00014 0.00014 2.01637 A21 2.06700 -0.00001 0.00000 0.00038 0.00038 2.06738 A22 2.09060 0.00001 0.00000 -0.00002 -0.00002 2.09057 A23 2.09956 0.00001 0.00000 -0.00018 -0.00018 2.09938 A24 1.86199 0.00003 0.00000 0.00188 0.00188 1.86387 A25 1.86573 -0.00003 0.00000 -0.00006 -0.00006 1.86567 A26 2.21947 -0.00001 0.00000 -0.00092 -0.00092 2.21855 A27 1.99514 0.00000 0.00000 -0.00087 -0.00087 1.99427 A28 1.90285 0.00000 0.00000 -0.00071 -0.00071 1.90214 A29 1.86657 -0.00002 0.00000 -0.00185 -0.00185 1.86473 A30 1.86523 -0.00002 0.00000 -0.00054 -0.00054 1.86469 A31 2.21759 -0.00002 0.00000 0.00052 0.00052 2.21811 A32 1.90172 0.00002 0.00000 0.00080 0.00080 1.90252 A33 1.99360 0.00001 0.00000 0.00149 0.00149 1.99508 A34 1.44711 -0.00002 0.00000 0.00194 0.00194 1.44905 A35 1.91101 0.00000 0.00000 -0.00006 -0.00006 1.91094 A36 1.87927 0.00000 0.00000 0.00019 0.00019 1.87946 A37 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A38 1.84450 0.00000 0.00000 -0.00018 -0.00018 1.84432 A39 1.94883 0.00000 0.00000 0.00006 0.00006 1.94889 A40 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A41 1.96742 0.00000 0.00000 0.00006 0.00006 1.96748 A42 1.91097 0.00000 0.00000 0.00002 0.00002 1.91100 A43 1.87965 0.00000 0.00000 -0.00016 -0.00016 1.87949 A44 1.94890 0.00000 0.00000 -0.00007 -0.00007 1.94884 A45 1.90725 0.00000 0.00000 0.00008 0.00008 1.90733 A46 1.84427 0.00000 0.00000 0.00006 0.00006 1.84433 A47 1.86543 0.00004 0.00000 0.00027 0.00027 1.86569 A48 1.86563 0.00002 0.00000 -0.00014 -0.00014 1.86550 A49 1.87466 -0.00008 0.00000 -0.00018 -0.00018 1.87447 A50 1.91749 0.00003 0.00000 0.00026 0.00026 1.91775 A51 1.91602 0.00002 0.00000 0.00012 0.00012 1.91615 A52 1.91772 0.00005 0.00000 0.00012 0.00012 1.91785 A53 1.91619 0.00002 0.00000 -0.00004 -0.00004 1.91615 A54 1.92123 -0.00004 0.00000 -0.00028 -0.00028 1.92095 D1 -1.13710 0.00000 0.00000 -0.00100 -0.00101 -1.13811 D2 -1.55368 -0.00001 0.00000 -0.00132 -0.00132 -1.55500 D3 -2.99536 0.00000 0.00000 -0.00081 -0.00081 -2.99617 D4 0.59961 -0.00002 0.00000 0.00136 0.00136 0.60098 D5 1.76231 0.00000 0.00000 -0.00162 -0.00162 1.76068 D6 1.34573 0.00000 0.00000 -0.00194 -0.00194 1.34379 D7 -0.09595 0.00001 0.00000 -0.00143 -0.00143 -0.09738 D8 -2.78416 -0.00001 0.00000 0.00074 0.00074 -2.78342 D9 0.00113 0.00001 0.00000 -0.00116 -0.00116 -0.00003 D10 2.90039 0.00000 0.00000 -0.00034 -0.00034 2.90005 D11 -2.89953 0.00000 0.00000 -0.00056 -0.00056 -2.90008 D12 -0.00027 0.00000 0.00000 0.00026 0.00026 -0.00001 D13 0.98594 0.00001 0.00000 0.00025 0.00025 0.98619 D14 3.01983 0.00001 0.00000 0.00032 0.00032 3.02016 D15 3.11339 0.00000 0.00000 0.00016 0.00016 3.11355 D16 -1.13590 0.00000 0.00000 0.00023 0.00023 -1.13567 D17 -1.13315 0.00000 0.00000 0.00020 0.00020 -1.13295 D18 0.90074 0.00000 0.00000 0.00028 0.00028 0.90101 D19 -0.56652 0.00001 0.00000 -0.00261 -0.00261 -0.56913 D20 -2.74724 0.00001 0.00000 -0.00257 -0.00257 -2.74981 D21 1.53869 0.00001 0.00000 -0.00257 -0.00257 1.53612 D22 1.22225 0.00000 0.00000 -0.00051 -0.00051 1.22174 D23 -0.95846 0.00000 0.00000 -0.00048 -0.00048 -0.95895 D24 -2.95573 0.00000 0.00000 -0.00047 -0.00047 -2.95620 D25 1.33441 0.00000 0.00000 -0.00033 -0.00033 1.33408 D26 -0.84630 0.00000 0.00000 -0.00030 -0.00030 -0.84660 D27 -2.84356 0.00000 0.00000 -0.00030 -0.00029 -2.84386 D28 3.01252 0.00000 0.00000 -0.00051 -0.00051 3.01201 D29 0.83181 0.00000 0.00000 -0.00048 -0.00048 0.83133 D30 -1.16545 0.00000 0.00000 -0.00047 -0.00047 -1.16593 D31 1.14006 0.00000 0.00000 -0.00067 -0.00067 1.13939 D32 -1.75791 0.00000 0.00000 -0.00152 -0.00152 -1.75943 D33 1.55777 0.00000 0.00000 -0.00107 -0.00107 1.55670 D34 -1.34020 0.00000 0.00000 -0.00192 -0.00192 -1.34212 D35 2.99719 -0.00001 0.00000 -0.00061 -0.00061 2.99658 D36 0.09921 0.00000 0.00000 -0.00146 -0.00146 0.09776 D37 -0.60301 0.00000 0.00000 0.00197 0.00197 -0.60104 D38 2.78220 0.00001 0.00000 0.00113 0.00113 2.78333 D39 -0.98677 0.00000 0.00000 0.00001 0.00001 -0.98676 D40 -3.02136 0.00000 0.00000 0.00025 0.00025 -3.02111 D41 -3.11404 0.00000 0.00000 0.00008 0.00008 -3.11396 D42 1.13456 0.00000 0.00000 0.00032 0.00032 1.13488 D43 1.13247 0.00001 0.00000 0.00014 0.00014 1.13261 D44 -0.90212 0.00001 0.00000 0.00038 0.00038 -0.90174 D45 2.75332 -0.00001 0.00000 -0.00314 -0.00314 2.75018 D46 -1.53252 -0.00001 0.00000 -0.00328 -0.00328 -1.53581 D47 0.57261 0.00000 0.00000 -0.00317 -0.00317 0.56944 D48 0.95848 0.00000 0.00000 -0.00044 -0.00044 0.95804 D49 2.95582 0.00000 0.00000 -0.00058 -0.00058 2.95524 D50 -1.22224 0.00000 0.00000 -0.00046 -0.00046 -1.22270 D51 0.84599 0.00000 0.00000 -0.00004 -0.00004 0.84596 D52 2.84334 0.00000 0.00000 -0.00018 -0.00018 2.84316 D53 -1.33472 0.00001 0.00000 -0.00006 -0.00006 -1.33478 D54 -0.83075 0.00000 0.00000 -0.00065 -0.00065 -0.83140 D55 1.16659 0.00000 0.00000 -0.00080 -0.00080 1.16580 D56 -3.01146 0.00001 0.00000 -0.00068 -0.00068 -3.01214 D57 0.00009 -0.00001 0.00000 0.00011 0.00011 0.00020 D58 -1.76953 0.00000 0.00000 0.00416 0.00416 -1.76536 D59 2.01036 -0.00003 0.00000 -0.00108 -0.00109 2.00928 D60 1.76283 0.00002 0.00000 0.00407 0.00407 1.76689 D61 -0.00679 0.00003 0.00000 0.00812 0.00812 0.00133 D62 -2.51009 0.00000 0.00000 0.00287 0.00287 -2.50722 D63 -2.00893 0.00002 0.00000 -0.00045 -0.00045 -2.00938 D64 2.50464 0.00002 0.00000 0.00360 0.00360 2.50824 D65 0.00134 -0.00001 0.00000 -0.00164 -0.00164 -0.00030 D66 -1.91050 0.00000 0.00000 -0.00064 -0.00064 -1.91114 D67 2.69635 0.00001 0.00000 -0.00273 -0.00273 2.69362 D68 0.09611 0.00002 0.00000 0.00117 0.00117 0.09728 D69 2.24543 -0.00001 0.00000 -0.00419 -0.00419 2.24124 D70 -0.32072 -0.00001 0.00000 0.00032 0.00032 -0.32040 D71 -1.56225 0.00002 0.00000 0.00106 0.00106 -1.56118 D72 1.91289 -0.00003 0.00000 -0.00060 -0.00060 1.91230 D73 -0.09825 -0.00001 0.00000 0.00145 0.00145 -0.09680 D74 -2.69135 -0.00002 0.00000 -0.00271 -0.00271 -2.69406 D75 -0.00348 0.00000 0.00000 0.00327 0.00327 -0.00021 D76 2.15640 0.00000 0.00000 0.00329 0.00329 2.15969 D77 -2.09281 -0.00001 0.00000 0.00337 0.00337 -2.08944 D78 -2.16341 0.00000 0.00000 0.00331 0.00331 -2.16010 D79 -0.00354 0.00000 0.00000 0.00333 0.00333 -0.00021 D80 2.03044 -0.00001 0.00000 0.00341 0.00341 2.03386 D81 2.08550 0.00000 0.00000 0.00350 0.00350 2.08900 D82 -2.03781 0.00000 0.00000 0.00352 0.00352 -2.03429 D83 -0.00383 0.00000 0.00000 0.00360 0.00360 -0.00023 D84 -0.15520 -0.00002 0.00000 -0.00027 -0.00027 -0.15547 D85 1.93018 0.00001 0.00000 -0.00008 -0.00008 1.93009 D86 -2.23789 -0.00001 0.00000 -0.00018 -0.00018 -2.23808 D87 0.15602 0.00001 0.00000 -0.00076 -0.00076 0.15527 D88 -1.92920 -0.00001 0.00000 -0.00103 -0.00103 -1.93023 D89 2.23861 0.00000 0.00000 -0.00074 -0.00074 2.23788 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005220 0.001800 NO RMS Displacement 0.001200 0.001200 NO Predicted change in Energy=-7.371005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828328 0.615625 0.051551 2 6 0 -0.885100 -0.055527 0.814817 3 6 0 -0.874010 2.673348 0.838616 4 6 0 -1.822610 2.023287 0.063803 5 1 0 -2.399620 0.084015 -0.707008 6 1 0 -2.389493 2.572680 -0.685333 7 6 0 1.029083 0.618297 -0.302918 8 1 0 0.744321 -0.023435 -1.120023 9 6 0 1.033253 2.007482 -0.290200 10 1 0 0.751231 2.665369 -1.095276 11 1 0 -0.767973 3.753895 0.753641 12 1 0 -0.787558 -1.135214 0.710782 13 6 0 -0.423633 2.074589 2.155513 14 1 0 0.562119 2.472811 2.419964 15 1 0 -1.108062 2.433363 2.936779 16 6 0 -0.429799 0.516488 2.141892 17 1 0 0.552824 0.105967 2.399075 18 1 0 -1.116931 0.149537 2.916979 19 8 0 2.114297 0.155115 0.437298 20 8 0 2.120821 2.451014 0.458543 21 6 0 2.729941 1.295979 1.027656 22 1 0 2.569971 1.286322 2.114552 23 1 0 3.805200 1.294987 0.805162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386614 0.000000 3 C 2.400920 2.729001 0.000000 4 C 1.407727 2.400919 1.386635 0.000000 5 H 1.088299 2.151557 3.379510 2.165148 0.000000 6 H 2.165172 3.379515 2.151568 1.088299 2.488780 7 C 2.879314 2.316779 3.024582 3.200099 3.493530 8 H 2.898190 2.529753 3.705118 3.489935 3.172773 9 C 3.200422 3.026077 2.314142 2.877762 3.957028 10 H 3.488665 3.705308 2.526145 2.894890 4.091699 11 H 3.386152 3.811713 1.089058 2.140827 4.273616 12 H 2.140846 1.089064 3.811687 3.386154 2.468885 13 C 2.920343 2.558869 1.515113 2.516946 4.007610 14 H 3.843534 3.326173 2.145539 3.382380 4.925058 15 H 3.485326 3.278263 2.124773 2.988767 4.523797 16 C 2.516990 1.515133 2.558885 2.920414 3.490481 17 H 3.382382 2.145595 3.326009 3.843475 4.285460 18 H 2.988981 2.124825 3.278448 3.485618 3.844850 19 O 3.988128 3.030391 3.928426 4.373648 4.657246 20 O 4.373794 3.930043 3.027029 3.986153 5.234079 21 C 4.710996 3.865280 3.862815 4.709958 5.548902 22 H 4.904166 3.927770 3.925921 4.903412 5.839827 23 H 5.724168 4.880870 4.878114 5.722960 6.500223 6 7 8 9 10 6 H 0.000000 7 C 3.956326 0.000000 8 H 4.092623 1.077298 0.000000 9 C 3.491528 1.389249 2.212852 0.000000 10 H 3.168721 2.212586 2.688927 1.077265 0.000000 11 H 2.468855 3.765329 4.479495 2.717347 2.628947 12 H 4.273618 2.720767 2.633354 3.767473 4.480418 13 C 3.490431 3.205472 4.061399 2.847548 3.506701 14 H 4.285423 3.327365 4.335429 2.789889 3.525585 15 H 3.844628 4.284564 5.091642 3.896151 4.446151 16 C 4.007684 2.848824 3.508585 3.206034 4.061007 17 H 4.924986 2.791070 3.526680 3.328479 4.335942 18 H 4.524123 3.897800 4.448771 4.285002 5.090936 19 O 5.233455 1.392892 2.081818 2.264768 3.241621 20 O 4.654696 2.265075 3.241839 1.392890 2.082325 21 C 5.547333 2.263316 3.208749 2.263124 3.208950 22 H 5.838695 2.943595 3.938393 2.943536 3.938601 23 H 6.498330 3.064731 3.848838 3.064499 3.849199 11 12 13 14 15 11 H 0.000000 12 H 4.889336 0.000000 13 C 2.214472 3.538718 0.000000 14 H 2.487358 4.214353 1.095546 0.000000 15 H 2.574015 4.218119 1.098880 1.748759 0.000000 16 C 3.538702 2.214540 1.558173 2.210978 2.183185 17 H 4.214183 2.487466 2.210942 2.366954 2.909372 18 H 4.218199 2.574175 2.183190 2.909267 2.283930 19 O 4.621555 3.187555 3.616315 3.422270 4.671340 20 O 3.182722 4.624210 3.081502 2.505434 4.070338 21 C 4.283904 4.287646 3.438506 2.832473 4.434936 22 H 4.368394 4.371202 3.095918 2.352127 3.939503 23 H 5.192571 5.196942 4.507134 3.809518 5.475384 16 17 18 19 20 16 C 0.000000 17 H 1.095546 0.000000 18 H 1.098891 1.748772 0.000000 19 O 3.083611 2.507824 4.073043 0.000000 20 O 3.616866 3.423964 4.671589 2.296006 0.000000 21 C 3.439926 2.834918 4.436473 1.424469 1.424437 22 H 3.097097 2.354373 3.940737 2.073752 2.073791 23 H 4.508672 3.812122 5.477152 2.072145 2.072118 21 22 23 21 C 0.000000 22 H 1.098648 0.000000 23 H 1.098037 1.800102 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 -2.110546 -0.702268 -0.727076 2 6 0 -1.195598 -1.364464 0.077329 3 6 0 -1.192502 1.364535 0.079112 4 6 0 -2.108950 0.705458 -0.726181 5 1 0 -2.650898 -1.241671 -1.502615 6 1 0 -2.648059 1.247107 -1.501017 7 6 0 0.758356 -0.694171 -0.971592 8 1 0 0.506856 -1.343335 -1.793727 9 6 0 0.758434 0.695077 -0.970139 10 1 0 0.505843 1.345590 -1.790828 11 1 0 -1.086079 2.444661 -0.010606 12 1 0 -1.091335 -2.444671 -0.014009 13 6 0 -0.791495 0.777789 1.417204 14 1 0 0.182336 1.181004 1.716023 15 1 0 -1.506357 1.140899 2.168643 16 6 0 -0.793096 -0.780382 1.416160 17 1 0 0.179983 -1.185948 1.714243 18 1 0 -1.508541 -1.143029 2.167285 19 8 0 1.815531 -1.148179 -0.186478 20 8 0 1.815285 1.147825 -0.183865 21 6 0 2.405084 -0.000780 0.417686 22 1 0 2.203505 -0.002086 1.497681 23 1 0 3.488095 -0.000454 0.236652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102424 1.0127364 0.9486231 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 650.5326620328 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_exots_b3lyptsopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001258 -0.000032 -0.000319 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668637 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 0.000040381 0.000007117 -0.000021372 2 6 0.000021302 0.000009784 -0.000006088 3 6 0.000008786 -0.000004936 0.000003336 4 6 -0.000046655 -0.000003655 0.000014862 5 1 0.000002601 -0.000002049 -0.000000849 6 1 -0.000002525 -0.000001570 0.000001240 7 6 0.000071238 0.000020460 0.000026623 8 1 -0.000067807 0.000007924 0.000020370 9 6 -0.000115244 -0.000001071 -0.000012747 10 1 0.000068354 0.000024750 -0.000008620 11 1 -0.000004197 0.000011784 0.000002620 12 1 0.000006718 -0.000002632 -0.000007796 13 6 -0.000006844 -0.000001245 0.000017210 14 1 -0.000005366 0.000001379 0.000003463 15 1 0.000000456 -0.000001032 0.000001689 16 6 0.000011606 0.000002560 -0.000025329 17 1 0.000009447 -0.000002450 -0.000000934 18 1 0.000003686 -0.000000158 -0.000000188 19 8 0.000019363 -0.000005158 0.000031222 20 8 -0.000008071 -0.000025933 -0.000066768 21 6 -0.000014088 -0.000037900 0.000021706 22 1 0.000001551 0.000007465 -0.000000773 23 1 0.000005310 -0.000003435 0.000007121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115244 RMS 0.000025747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038742 RMS 0.000010946 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03023 0.00097 0.00235 0.00456 0.00579 Eigenvalues --- 0.00743 0.01112 0.01179 0.01226 0.01298 Eigenvalues --- 0.01522 0.01964 0.02107 0.02616 0.03043 Eigenvalues --- 0.03214 0.03598 0.03877 0.04009 0.04789 Eigenvalues --- 0.05338 0.05657 0.05893 0.06430 0.07027 Eigenvalues --- 0.07370 0.07927 0.08020 0.09102 0.09347 Eigenvalues --- 0.09806 0.10090 0.10431 0.11131 0.11748 Eigenvalues --- 0.11779 0.12349 0.14970 0.17471 0.18707 Eigenvalues --- 0.23553 0.25040 0.25853 0.26275 0.28380 Eigenvalues --- 0.28877 0.29820 0.30316 0.30455 0.31374 Eigenvalues --- 0.31722 0.31920 0.32559 0.33587 0.34342 Eigenvalues --- 0.35044 0.35480 0.36162 0.36219 0.37513 Eigenvalues --- 0.43035 0.45624 0.46698 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D60 1 0.51078 0.45293 -0.22717 0.20986 -0.19324 D67 D74 D58 R5 A34 1 0.19206 -0.17082 0.16550 0.15472 0.14339 RFO step: Lambda0=7.775225075D-09 Lambda=-7.12911392D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097015 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62032 -0.00001 0.00000 0.00002 0.00002 2.62034 R2 2.66022 0.00000 0.00000 0.00003 0.00003 2.66025 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05658 R4 4.37808 -0.00004 0.00000 -0.00288 -0.00288 4.37520 R5 4.78054 -0.00004 0.00000 -0.00405 -0.00405 4.77649 R6 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R7 2.86319 -0.00001 0.00000 0.00001 0.00001 2.86320 R8 2.62036 0.00002 0.00000 -0.00009 -0.00009 2.62027 R9 4.37309 0.00000 0.00000 0.00338 0.00338 4.37647 R10 4.77372 0.00002 0.00000 0.00400 0.00400 4.77772 R11 2.05802 0.00001 0.00000 0.00000 0.00000 2.05802 R12 2.86315 0.00001 0.00000 -0.00003 -0.00003 2.86312 R13 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R14 2.03580 0.00001 0.00000 0.00000 0.00000 2.03580 R15 2.62530 -0.00001 0.00000 -0.00003 -0.00003 2.62527 R16 2.63218 0.00003 0.00000 0.00010 0.00010 2.63228 R17 2.03574 0.00000 0.00000 -0.00001 -0.00001 2.03572 R18 2.63218 -0.00003 0.00000 -0.00004 -0.00004 2.63214 R19 4.96799 0.00001 0.00000 0.00527 0.00527 4.97326 R20 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R21 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R22 2.94452 0.00000 0.00000 -0.00001 -0.00001 2.94451 R23 2.07028 0.00001 0.00000 0.00000 0.00000 2.07028 R24 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R25 2.69186 -0.00003 0.00000 -0.00019 -0.00019 2.69167 R26 2.69180 0.00003 0.00000 0.00012 0.00012 2.69191 R27 2.07614 0.00000 0.00000 0.00003 0.00003 2.07617 R28 2.07499 0.00000 0.00000 -0.00005 -0.00005 2.07494 A1 2.06740 0.00001 0.00000 -0.00007 -0.00007 2.06733 A2 2.09940 -0.00001 0.00000 0.00003 0.00003 2.09942 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A4 1.72712 0.00000 0.00000 0.00045 0.00045 1.72757 A5 1.58179 -0.00001 0.00000 0.00014 0.00014 1.58193 A6 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A7 2.09880 0.00000 0.00000 -0.00025 -0.00025 2.09855 A8 1.73985 -0.00001 0.00000 -0.00068 -0.00068 1.73917 A9 1.63532 0.00000 0.00000 0.00085 0.00085 1.63618 A10 1.45234 0.00000 0.00000 -0.00081 -0.00081 1.45154 A11 2.06185 0.00000 0.00000 0.00126 0.00126 2.06312 A12 2.01644 0.00000 0.00000 -0.00002 -0.00002 2.01642 A13 1.72781 0.00000 0.00000 -0.00073 -0.00073 1.72708 A14 1.58168 0.00001 0.00000 -0.00029 -0.00029 1.58138 A15 2.08077 0.00000 0.00000 0.00000 0.00000 2.08076 A16 2.09874 0.00000 0.00000 0.00031 0.00030 2.09904 A17 1.73877 0.00001 0.00000 0.00080 0.00080 1.73957 A18 1.63611 0.00000 0.00000 -0.00082 -0.00082 1.63529 A19 2.06338 -0.00001 0.00000 -0.00126 -0.00126 2.06212 A20 2.01637 0.00000 0.00000 0.00004 0.00004 2.01641 A21 2.06738 -0.00001 0.00000 0.00012 0.00012 2.06750 A22 2.09057 0.00000 0.00000 -0.00002 -0.00002 2.09055 A23 2.09938 0.00001 0.00000 -0.00005 -0.00005 2.09933 A24 1.86387 0.00001 0.00000 0.00036 0.00036 1.86423 A25 1.86567 -0.00002 0.00000 -0.00021 -0.00020 1.86546 A26 2.21855 -0.00003 0.00000 -0.00013 -0.00013 2.21842 A27 1.99427 0.00002 0.00000 0.00031 0.00031 1.99458 A28 1.90214 0.00002 0.00000 0.00019 0.00019 1.90233 A29 1.86473 0.00000 0.00000 -0.00036 -0.00036 1.86436 A30 1.86469 0.00001 0.00000 0.00053 0.00053 1.86523 A31 2.21811 0.00004 0.00000 0.00052 0.00052 2.21863 A32 1.90252 -0.00002 0.00000 -0.00029 -0.00029 1.90223 A33 1.99508 -0.00002 0.00000 -0.00061 -0.00061 1.99447 A34 1.44905 0.00000 0.00000 -0.00018 -0.00018 1.44887 A35 1.91094 0.00000 0.00000 -0.00013 -0.00013 1.91081 A36 1.87946 0.00000 0.00000 0.00021 0.00021 1.87967 A37 1.96752 0.00000 0.00000 -0.00002 -0.00002 1.96750 A38 1.84432 0.00000 0.00000 -0.00012 -0.00012 1.84420 A39 1.94889 0.00000 0.00000 0.00007 0.00007 1.94896 A40 1.90734 0.00000 0.00000 -0.00001 -0.00001 1.90733 A41 1.96748 0.00000 0.00000 0.00007 0.00007 1.96755 A42 1.91100 0.00000 0.00000 0.00014 0.00014 1.91114 A43 1.87949 0.00000 0.00000 -0.00023 -0.00023 1.87927 A44 1.94884 0.00000 0.00000 0.00003 0.00003 1.94886 A45 1.90733 0.00000 0.00000 -0.00005 -0.00005 1.90729 A46 1.84433 0.00000 0.00000 0.00003 0.00003 1.84436 A47 1.86569 -0.00001 0.00000 -0.00021 -0.00021 1.86548 A48 1.86550 0.00002 0.00000 0.00004 0.00003 1.86553 A49 1.87447 -0.00001 0.00000 -0.00013 -0.00013 1.87434 A50 1.91775 0.00001 0.00000 0.00018 0.00018 1.91793 A51 1.91615 0.00000 0.00000 0.00006 0.00006 1.91621 A52 1.91785 0.00000 0.00000 -0.00002 -0.00002 1.91783 A53 1.91615 0.00001 0.00000 -0.00003 -0.00003 1.91612 A54 1.92095 -0.00001 0.00000 -0.00007 -0.00007 1.92088 D1 -1.13811 -0.00001 0.00000 -0.00091 -0.00091 -1.13902 D2 -1.55500 -0.00001 0.00000 -0.00122 -0.00122 -1.55623 D3 -2.99617 0.00000 0.00000 -0.00037 -0.00037 -2.99654 D4 0.60098 -0.00001 0.00000 0.00032 0.00032 0.60130 D5 1.76068 0.00000 0.00000 -0.00107 -0.00107 1.75961 D6 1.34379 0.00000 0.00000 -0.00139 -0.00139 1.34240 D7 -0.09738 0.00001 0.00000 -0.00054 -0.00054 -0.09792 D8 -2.78342 0.00000 0.00000 0.00016 0.00016 -2.78326 D9 -0.00003 0.00001 0.00000 0.00003 0.00003 0.00001 D10 2.90005 0.00000 0.00000 0.00020 0.00020 2.90025 D11 -2.90008 0.00000 0.00000 0.00019 0.00019 -2.89989 D12 -0.00001 0.00000 0.00000 0.00036 0.00036 0.00036 D13 0.98619 -0.00001 0.00000 0.00000 0.00000 0.98619 D14 3.02016 0.00001 0.00000 0.00030 0.00030 3.02045 D15 3.11355 -0.00001 0.00000 -0.00007 -0.00007 3.11348 D16 -1.13567 0.00001 0.00000 0.00022 0.00022 -1.13545 D17 -1.13295 -0.00001 0.00000 -0.00002 -0.00002 -1.13297 D18 0.90101 0.00001 0.00000 0.00028 0.00028 0.90129 D19 -0.56913 0.00001 0.00000 -0.00141 -0.00141 -0.57054 D20 -2.74981 0.00000 0.00000 -0.00160 -0.00160 -2.75141 D21 1.53612 0.00000 0.00000 -0.00158 -0.00158 1.53454 D22 1.22174 0.00001 0.00000 -0.00041 -0.00041 1.22133 D23 -0.95895 0.00000 0.00000 -0.00060 -0.00060 -0.95955 D24 -2.95620 0.00000 0.00000 -0.00058 -0.00058 -2.95679 D25 1.33408 0.00000 0.00000 -0.00040 -0.00040 1.33368 D26 -0.84660 0.00000 0.00000 -0.00059 -0.00059 -0.84719 D27 -2.84386 0.00000 0.00000 -0.00057 -0.00057 -2.84443 D28 3.01201 0.00000 0.00000 -0.00075 -0.00075 3.01126 D29 0.83133 0.00000 0.00000 -0.00094 -0.00094 0.83039 D30 -1.16593 0.00000 0.00000 -0.00092 -0.00092 -1.16685 D31 1.13939 -0.00001 0.00000 -0.00074 -0.00074 1.13865 D32 -1.75943 0.00000 0.00000 -0.00091 -0.00091 -1.76034 D33 1.55670 -0.00001 0.00000 -0.00102 -0.00102 1.55568 D34 -1.34212 0.00000 0.00000 -0.00119 -0.00119 -1.34331 D35 2.99658 0.00000 0.00000 -0.00024 -0.00024 2.99634 D36 0.09776 0.00000 0.00000 -0.00041 -0.00041 0.09735 D37 -0.60104 0.00000 0.00000 0.00061 0.00061 -0.60043 D38 2.78333 0.00000 0.00000 0.00043 0.00044 2.78376 D39 -0.98676 -0.00001 0.00000 -0.00008 -0.00008 -0.98684 D40 -3.02111 0.00002 0.00000 0.00017 0.00017 -3.02094 D41 -3.11396 -0.00001 0.00000 -0.00009 -0.00009 -3.11405 D42 1.13488 0.00001 0.00000 0.00016 0.00016 1.13504 D43 1.13261 -0.00001 0.00000 -0.00008 -0.00008 1.13254 D44 -0.90174 0.00001 0.00000 0.00017 0.00017 -0.90156 D45 2.75018 0.00000 0.00000 -0.00170 -0.00170 2.74848 D46 -1.53581 0.00000 0.00000 -0.00180 -0.00180 -1.53761 D47 0.56944 0.00001 0.00000 -0.00168 -0.00168 0.56776 D48 0.95804 0.00001 0.00000 -0.00041 -0.00041 0.95763 D49 2.95524 0.00001 0.00000 -0.00051 -0.00051 2.95473 D50 -1.22270 0.00001 0.00000 -0.00039 -0.00039 -1.22308 D51 0.84596 -0.00001 0.00000 -0.00052 -0.00052 0.84544 D52 2.84316 -0.00001 0.00000 -0.00062 -0.00062 2.84254 D53 -1.33478 0.00000 0.00000 -0.00050 -0.00050 -1.33528 D54 -0.83140 0.00000 0.00000 -0.00090 -0.00090 -0.83231 D55 1.16580 0.00000 0.00000 -0.00100 -0.00100 1.16480 D56 -3.01214 0.00001 0.00000 -0.00088 -0.00088 -3.01302 D57 0.00020 0.00001 0.00000 0.00021 0.00021 0.00041 D58 -1.76536 -0.00002 0.00000 -0.00041 -0.00041 -1.76577 D59 2.00928 0.00000 0.00000 0.00050 0.00050 2.00978 D60 1.76689 -0.00001 0.00000 -0.00059 -0.00059 1.76631 D61 0.00133 -0.00003 0.00000 -0.00120 -0.00120 0.00012 D62 -2.50722 -0.00001 0.00000 -0.00030 -0.00030 -2.50751 D63 -2.00938 0.00002 0.00000 0.00017 0.00017 -2.00921 D64 2.50824 -0.00001 0.00000 -0.00045 -0.00045 2.50779 D65 -0.00030 0.00001 0.00000 0.00046 0.00046 0.00016 D66 -1.91114 -0.00001 0.00000 0.00057 0.00057 -1.91056 D67 2.69362 0.00000 0.00000 0.00146 0.00146 2.69508 D68 0.09728 -0.00001 0.00000 0.00098 0.00098 0.09826 D69 2.24124 0.00001 0.00000 -0.00048 -0.00048 2.24077 D70 -0.32040 0.00001 0.00000 0.00055 0.00055 -0.31985 D71 -1.56118 -0.00002 0.00000 -0.00130 -0.00130 -1.56249 D72 1.91230 -0.00003 0.00000 -0.00199 -0.00199 1.91031 D73 -0.09680 -0.00002 0.00000 -0.00170 -0.00170 -0.09850 D74 -2.69406 -0.00002 0.00000 -0.00136 -0.00136 -2.69542 D75 -0.00021 -0.00001 0.00000 0.00195 0.00195 0.00174 D76 2.15969 0.00000 0.00000 0.00220 0.00220 2.16189 D77 -2.08944 0.00000 0.00000 0.00222 0.00222 -2.08722 D78 -2.16010 0.00000 0.00000 0.00208 0.00208 -2.15802 D79 -0.00021 0.00000 0.00000 0.00233 0.00233 0.00213 D80 2.03386 0.00000 0.00000 0.00235 0.00235 2.03621 D81 2.08900 0.00000 0.00000 0.00219 0.00219 2.09119 D82 -2.03429 0.00000 0.00000 0.00245 0.00245 -2.03184 D83 -0.00023 0.00000 0.00000 0.00247 0.00247 0.00224 D84 -0.15547 0.00000 0.00000 -0.00200 -0.00200 -0.15747 D85 1.93009 0.00000 0.00000 -0.00200 -0.00200 1.92810 D86 -2.23808 0.00000 0.00000 -0.00192 -0.00192 -2.24000 D87 0.15527 0.00001 0.00000 0.00230 0.00230 0.15757 D88 -1.93023 0.00000 0.00000 0.00217 0.00217 -1.92806 D89 2.23788 0.00001 0.00000 0.00228 0.00228 2.24016 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004736 0.001800 NO RMS Displacement 0.000970 0.001200 YES Predicted change in Energy=-3.525834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827673 0.615552 0.051366 2 6 0 -0.883835 -0.055142 0.814303 3 6 0 -0.875005 2.673787 0.839266 4 6 0 -1.823064 2.023230 0.064292 5 1 0 -2.398459 0.083853 -0.707508 6 1 0 -2.390576 2.572512 -0.684451 7 6 0 1.028893 0.618139 -0.303094 8 1 0 0.743195 -0.023735 -1.119759 9 6 0 1.033395 2.007310 -0.290930 10 1 0 0.751869 2.665387 -1.096017 11 1 0 -0.769773 3.754433 0.754555 12 1 0 -0.785634 -1.134753 0.710043 13 6 0 -0.423136 2.074860 2.155560 14 1 0 0.562977 2.473019 2.418757 15 1 0 -1.106417 2.433605 2.937852 16 6 0 -0.429487 0.516764 2.141760 17 1 0 0.552813 0.106062 2.399898 18 1 0 -1.117478 0.149867 2.916102 19 8 0 2.114099 0.154727 0.437091 20 8 0 2.121631 2.450494 0.457005 21 6 0 2.729263 1.295485 1.027913 22 1 0 2.567465 1.286636 2.114562 23 1 0 3.804881 1.293905 0.807298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386627 0.000000 3 C 2.400978 2.729057 0.000000 4 C 1.407744 2.400895 1.386588 0.000000 5 H 1.088298 2.151584 3.379524 2.165165 0.000000 6 H 2.165174 3.379511 2.151494 1.088300 2.488779 7 C 2.878475 2.315256 3.025806 3.200454 3.492242 8 H 2.896478 2.527609 3.705803 3.489660 3.170412 9 C 3.199980 3.025066 2.315929 2.878506 3.956115 10 H 3.488889 3.704879 2.528262 2.896370 4.091433 11 H 3.386177 3.811750 1.089057 2.140782 4.273570 12 H 2.140857 1.089070 3.811780 3.386164 2.468938 13 C 2.920605 2.558929 1.515100 2.517114 4.007888 14 H 3.843166 3.325527 2.145434 3.382160 4.924607 15 H 3.486735 3.279155 2.124923 2.989872 4.525412 16 C 2.516829 1.515140 2.558852 2.920166 3.490357 17 H 3.382587 2.145706 3.326777 3.843875 4.285612 18 H 2.987968 2.124659 3.277532 3.484273 3.843933 19 O 3.987319 3.028852 3.929650 4.373961 4.655997 20 O 4.373621 3.929212 3.029160 3.987154 5.233383 21 C 4.709736 3.863198 3.863425 4.709762 5.547366 22 H 4.901466 3.924603 3.924432 4.901318 5.837051 23 H 5.723396 4.878938 4.879183 5.723438 6.499253 6 7 8 9 10 6 H 0.000000 7 C 3.956990 0.000000 8 H 4.092739 1.077297 0.000000 9 C 3.492548 1.389231 2.212762 0.000000 10 H 3.170642 2.212847 2.689241 1.077259 0.000000 11 H 2.468739 3.766982 4.480701 2.719723 2.631735 12 H 4.273671 2.718747 2.630561 3.766082 4.479602 13 C 3.490578 3.205526 4.061052 2.848045 3.507436 14 H 4.285238 3.326578 4.334438 2.789369 3.525098 15 H 3.845704 4.284762 5.091541 3.896865 4.447363 16 C 4.007423 2.848589 3.507824 3.206202 4.061450 17 H 4.925457 2.791959 3.527191 3.329603 4.337187 18 H 4.522607 3.897359 4.447518 4.285021 5.091110 19 O 5.234084 1.392945 2.082068 2.264950 3.241837 20 O 4.655945 2.264807 3.241617 1.392866 2.081899 21 C 5.547588 2.263103 3.208941 2.263186 3.209018 22 H 5.836961 2.942644 3.937749 2.942641 3.937659 23 H 6.499526 3.065247 3.850149 3.065320 3.850254 11 12 13 14 15 11 H 0.000000 12 H 4.889414 0.000000 13 C 2.214484 3.538720 0.000000 14 H 2.487531 4.213606 1.095546 0.000000 15 H 2.573849 4.218911 1.098886 1.748682 0.000000 16 C 3.538733 2.214535 1.558170 2.211028 2.183180 17 H 4.215092 2.487302 2.210960 2.367054 2.908590 18 H 4.217355 2.574309 2.183148 2.910037 2.283869 19 O 4.623352 3.185233 3.616297 3.421616 4.671061 20 O 3.185751 4.622793 3.082536 2.505670 4.071263 21 C 4.285371 4.285043 3.437533 2.830870 4.433466 22 H 4.367700 4.367959 3.093003 2.349045 3.935829 23 H 5.194655 5.194292 4.505977 3.807499 5.473483 16 17 18 19 20 16 C 0.000000 17 H 1.095547 0.000000 18 H 1.098887 1.748788 0.000000 19 O 3.083309 2.508504 4.072912 0.000000 20 O 3.617446 3.425257 4.672459 2.295866 0.000000 21 C 3.438715 2.834431 4.435664 1.424369 1.424500 22 H 3.094375 2.352444 3.938720 2.073805 2.073845 23 H 4.507173 3.810944 5.475902 2.072082 2.072133 21 22 23 21 C 0.000000 22 H 1.098664 0.000000 23 H 1.098011 1.800053 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 -2.109581 -0.703794 -0.726763 2 6 0 -1.193861 -1.364447 0.078053 3 6 0 -1.194186 1.364611 0.078499 4 6 0 -2.109696 0.703950 -0.726482 5 1 0 -2.649078 -1.244194 -1.502200 6 1 0 -2.649554 1.244585 -1.501508 7 6 0 0.758509 -0.694826 -0.970884 8 1 0 0.506446 -1.344960 -1.792077 9 6 0 0.758373 0.694405 -0.971201 10 1 0 0.506132 1.344281 -1.792495 11 1 0 -1.089007 2.444798 -0.011927 12 1 0 -1.088474 -2.444615 -0.012516 13 6 0 -0.791623 0.779043 1.416625 14 1 0 0.182408 1.182849 1.713993 15 1 0 -1.505638 1.142508 2.168706 16 6 0 -0.792763 -0.779126 1.416772 17 1 0 0.180078 -1.184203 1.716301 18 1 0 -1.509002 -1.141357 2.167333 19 8 0 1.815747 -1.147937 -0.185242 20 8 0 1.815620 1.147929 -0.185948 21 6 0 2.404243 0.000133 0.418442 22 1 0 2.200685 0.000500 1.498084 23 1 0 3.487570 0.000174 0.239465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100765 1.0127873 0.9487157 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 650.5381387279 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_exots_b3lyptsopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000469 0.000023 -0.000179 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668906 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017230 -0.000004324 -0.000010430 2 6 -0.000010004 0.000000218 -0.000000492 3 6 0.000007622 -0.000015946 -0.000008544 4 6 -0.000022615 -0.000003514 0.000015242 5 1 -0.000002798 -0.000000963 0.000002584 6 1 0.000001495 -0.000000524 -0.000001240 7 6 -0.000044097 -0.000010352 0.000008679 8 1 0.000009251 0.000002521 0.000014568 9 6 0.000047315 -0.000014704 0.000006024 10 1 -0.000017650 -0.000001336 -0.000007657 11 1 0.000010220 0.000009233 -0.000005795 12 1 0.000000670 -0.000000025 -0.000002250 13 6 -0.000000904 0.000005587 0.000004175 14 1 -0.000003763 0.000002673 0.000008582 15 1 -0.000007869 -0.000001653 -0.000005049 16 6 0.000000353 0.000001059 -0.000003857 17 1 0.000003269 0.000001378 -0.000007499 18 1 0.000007014 -0.000000877 0.000006139 19 8 -0.000023931 -0.000002821 -0.000036615 20 8 0.000033062 0.000000680 0.000024271 21 6 -0.000000802 0.000037964 0.000002969 22 1 -0.000002650 -0.000005116 -0.000001943 23 1 -0.000000416 0.000000841 -0.000001862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047315 RMS 0.000013573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028136 RMS 0.000005680 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03023 0.00120 0.00223 0.00435 0.00622 Eigenvalues --- 0.00735 0.01119 0.01178 0.01226 0.01302 Eigenvalues --- 0.01508 0.01959 0.02102 0.02625 0.03041 Eigenvalues --- 0.03212 0.03597 0.03874 0.04001 0.04788 Eigenvalues --- 0.05330 0.05654 0.05893 0.06438 0.07027 Eigenvalues --- 0.07370 0.07927 0.08020 0.09103 0.09348 Eigenvalues --- 0.09820 0.10088 0.10431 0.11134 0.11748 Eigenvalues --- 0.11779 0.12352 0.14970 0.17471 0.18706 Eigenvalues --- 0.23552 0.25040 0.25851 0.26277 0.28380 Eigenvalues --- 0.28877 0.29824 0.30356 0.30457 0.31374 Eigenvalues --- 0.31722 0.31920 0.32559 0.33587 0.34342 Eigenvalues --- 0.35044 0.35480 0.36162 0.36219 0.37511 Eigenvalues --- 0.43030 0.45624 0.46696 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D60 1 0.51161 0.45220 -0.22732 0.20974 -0.19338 D67 D74 D58 R5 A34 1 0.19132 -0.16963 0.16521 0.15552 0.14332 RFO step: Lambda0=1.441601925D-10 Lambda=-1.21110305D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033430 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62034 -0.00001 0.00000 -0.00002 -0.00002 2.62032 R2 2.66025 0.00000 0.00000 0.00001 0.00001 2.66026 R3 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37520 0.00000 0.00000 0.00034 0.00034 4.37554 R5 4.77649 -0.00001 0.00000 0.00041 0.00041 4.77690 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86320 0.00000 0.00000 -0.00002 -0.00002 2.86318 R8 2.62027 0.00001 0.00000 0.00001 0.00001 2.62028 R9 4.37647 0.00000 0.00000 -0.00023 -0.00023 4.37624 R10 4.77772 0.00000 0.00000 -0.00058 -0.00058 4.77715 R11 2.05802 0.00001 0.00000 0.00002 0.00002 2.05804 R12 2.86312 0.00000 0.00000 0.00002 0.00002 2.86315 R13 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R14 2.03580 -0.00001 0.00000 -0.00003 -0.00003 2.03577 R15 2.62527 0.00000 0.00000 -0.00001 -0.00001 2.62526 R16 2.63228 -0.00003 0.00000 -0.00005 -0.00005 2.63223 R17 2.03572 0.00001 0.00000 0.00002 0.00002 2.03574 R18 2.63214 0.00003 0.00000 0.00004 0.00004 2.63218 R19 4.97326 0.00000 0.00000 -0.00090 -0.00090 4.97235 R20 2.07028 0.00000 0.00000 0.00001 0.00001 2.07029 R21 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.94451 0.00000 0.00000 0.00002 0.00002 2.94453 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R24 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R25 2.69167 0.00002 0.00000 0.00012 0.00012 2.69178 R26 2.69191 -0.00002 0.00000 -0.00011 -0.00011 2.69181 R27 2.07617 0.00000 0.00000 0.00000 0.00000 2.07618 R28 2.07494 0.00000 0.00000 -0.00002 -0.00002 2.07492 A1 2.06733 0.00000 0.00000 0.00004 0.00004 2.06737 A2 2.09942 0.00000 0.00000 -0.00002 -0.00002 2.09941 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A4 1.72757 0.00000 0.00000 -0.00012 -0.00012 1.72744 A5 1.58193 0.00000 0.00000 -0.00015 -0.00015 1.58178 A6 2.08081 0.00000 0.00000 0.00001 0.00001 2.08081 A7 2.09855 0.00000 0.00000 0.00011 0.00011 2.09866 A8 1.73917 0.00000 0.00000 0.00004 0.00004 1.73921 A9 1.63618 0.00000 0.00000 -0.00021 -0.00021 1.63597 A10 1.45154 0.00000 0.00000 0.00010 0.00010 1.45164 A11 2.06312 0.00000 0.00000 -0.00024 -0.00024 2.06287 A12 2.01642 0.00000 0.00000 0.00002 0.00002 2.01643 A13 1.72708 0.00000 0.00000 0.00018 0.00018 1.72726 A14 1.58138 0.00000 0.00000 0.00016 0.00016 1.58154 A15 2.08076 0.00000 0.00000 0.00004 0.00004 2.08080 A16 2.09904 0.00000 0.00000 -0.00015 -0.00015 2.09889 A17 1.73957 -0.00001 0.00000 -0.00017 -0.00017 1.73940 A18 1.63529 0.00000 0.00000 0.00025 0.00025 1.63554 A19 2.06212 0.00000 0.00000 0.00030 0.00030 2.06242 A20 2.01641 0.00000 0.00000 0.00000 0.00000 2.01641 A21 2.06750 0.00000 0.00000 -0.00004 -0.00004 2.06745 A22 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09054 A23 2.09933 0.00000 0.00000 0.00002 0.00002 2.09935 A24 1.86423 0.00001 0.00000 0.00009 0.00009 1.86432 A25 1.86546 0.00000 0.00000 0.00015 0.00015 1.86561 A26 2.21842 0.00001 0.00000 0.00003 0.00003 2.21845 A27 1.99458 0.00000 0.00000 -0.00012 -0.00012 1.99446 A28 1.90233 -0.00001 0.00000 -0.00009 -0.00009 1.90224 A29 1.86436 -0.00001 0.00000 -0.00010 -0.00010 1.86427 A30 1.86523 0.00000 0.00000 0.00011 0.00011 1.86534 A31 2.21863 -0.00001 0.00000 -0.00009 -0.00009 2.21854 A32 1.90223 0.00001 0.00000 0.00009 0.00009 1.90232 A33 1.99447 0.00000 0.00000 0.00013 0.00013 1.99460 A34 1.44887 0.00000 0.00000 0.00017 0.00017 1.44904 A35 1.91081 0.00000 0.00000 0.00011 0.00011 1.91092 A36 1.87967 0.00000 0.00000 -0.00012 -0.00012 1.87954 A37 1.96750 0.00000 0.00000 0.00001 0.00001 1.96750 A38 1.84420 0.00000 0.00000 0.00005 0.00005 1.84425 A39 1.94896 0.00000 0.00000 -0.00002 -0.00002 1.94894 A40 1.90733 0.00000 0.00000 -0.00003 -0.00003 1.90730 A41 1.96755 0.00000 0.00000 -0.00001 -0.00001 1.96753 A42 1.91114 0.00000 0.00000 -0.00009 -0.00009 1.91105 A43 1.87927 0.00000 0.00000 0.00012 0.00012 1.87939 A44 1.94886 0.00000 0.00000 0.00004 0.00004 1.94890 A45 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A46 1.84436 0.00000 0.00000 -0.00005 -0.00005 1.84430 A47 1.86548 0.00001 0.00000 -0.00001 -0.00001 1.86547 A48 1.86553 -0.00001 0.00000 -0.00008 -0.00008 1.86545 A49 1.87434 0.00000 0.00000 -0.00001 -0.00001 1.87433 A50 1.91793 -0.00001 0.00000 -0.00004 -0.00004 1.91789 A51 1.91621 0.00000 0.00000 -0.00005 -0.00005 1.91615 A52 1.91783 0.00001 0.00000 0.00004 0.00004 1.91787 A53 1.91612 0.00000 0.00000 0.00003 0.00003 1.91615 A54 1.92088 0.00000 0.00000 0.00004 0.00004 1.92092 D1 -1.13902 0.00000 0.00000 0.00009 0.00009 -1.13892 D2 -1.55623 0.00000 0.00000 0.00016 0.00016 -1.55607 D3 -2.99654 0.00000 0.00000 0.00012 0.00012 -2.99642 D4 0.60130 0.00000 0.00000 -0.00020 -0.00020 0.60109 D5 1.75961 0.00000 0.00000 0.00018 0.00018 1.75979 D6 1.34240 0.00000 0.00000 0.00024 0.00024 1.34264 D7 -0.09792 0.00000 0.00000 0.00021 0.00021 -0.09771 D8 -2.78326 0.00000 0.00000 -0.00012 -0.00012 -2.78338 D9 0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 D10 2.90025 0.00000 0.00000 -0.00011 -0.00011 2.90014 D11 -2.89989 0.00000 0.00000 -0.00006 -0.00006 -2.89995 D12 0.00036 0.00000 0.00000 -0.00020 -0.00020 0.00016 D13 0.98619 0.00001 0.00000 0.00021 0.00021 0.98640 D14 3.02045 0.00000 0.00000 0.00022 0.00022 3.02067 D15 3.11348 0.00000 0.00000 0.00019 0.00019 3.11366 D16 -1.13545 0.00000 0.00000 0.00020 0.00020 -1.13525 D17 -1.13297 0.00001 0.00000 0.00016 0.00016 -1.13281 D18 0.90129 0.00000 0.00000 0.00018 0.00018 0.90147 D19 -0.57054 0.00000 0.00000 0.00069 0.00069 -0.56985 D20 -2.75141 0.00000 0.00000 0.00072 0.00072 -2.75070 D21 1.53454 0.00000 0.00000 0.00076 0.00076 1.53529 D22 1.22133 0.00000 0.00000 0.00044 0.00044 1.22177 D23 -0.95955 0.00000 0.00000 0.00046 0.00046 -0.95908 D24 -2.95679 0.00000 0.00000 0.00050 0.00050 -2.95628 D25 1.33368 0.00000 0.00000 0.00037 0.00037 1.33405 D26 -0.84719 0.00000 0.00000 0.00040 0.00040 -0.84680 D27 -2.84443 0.00000 0.00000 0.00044 0.00044 -2.84399 D28 3.01126 0.00000 0.00000 0.00038 0.00038 3.01164 D29 0.83039 0.00000 0.00000 0.00040 0.00040 0.83079 D30 -1.16685 0.00000 0.00000 0.00044 0.00044 -1.16641 D31 1.13865 0.00000 0.00000 0.00006 0.00006 1.13872 D32 -1.76034 0.00000 0.00000 0.00021 0.00021 -1.76013 D33 1.55568 0.00000 0.00000 0.00013 0.00013 1.55580 D34 -1.34331 0.00000 0.00000 0.00027 0.00027 -1.34304 D35 2.99634 0.00000 0.00000 -0.00001 -0.00001 2.99633 D36 0.09735 0.00000 0.00000 0.00013 0.00013 0.09748 D37 -0.60043 -0.00001 0.00000 -0.00030 -0.00030 -0.60073 D38 2.78376 0.00000 0.00000 -0.00015 -0.00015 2.78361 D39 -0.98684 0.00001 0.00000 0.00023 0.00023 -0.98662 D40 -3.02094 0.00000 0.00000 0.00012 0.00012 -3.02082 D41 -3.11405 0.00001 0.00000 0.00019 0.00019 -3.11386 D42 1.13504 0.00000 0.00000 0.00008 0.00008 1.13512 D43 1.13254 0.00001 0.00000 0.00016 0.00016 1.13269 D44 -0.90156 0.00000 0.00000 0.00005 0.00005 -0.90151 D45 2.74848 0.00000 0.00000 0.00085 0.00085 2.74933 D46 -1.53761 0.00000 0.00000 0.00090 0.00090 -1.53671 D47 0.56776 0.00001 0.00000 0.00078 0.00078 0.56854 D48 0.95763 0.00000 0.00000 0.00052 0.00052 0.95815 D49 2.95473 0.00000 0.00000 0.00057 0.00057 2.95530 D50 -1.22308 0.00000 0.00000 0.00045 0.00045 -1.22263 D51 0.84544 0.00000 0.00000 0.00050 0.00050 0.84594 D52 2.84254 0.00000 0.00000 0.00055 0.00055 2.84309 D53 -1.33528 0.00000 0.00000 0.00043 0.00043 -1.33484 D54 -0.83231 0.00000 0.00000 0.00058 0.00058 -0.83172 D55 1.16480 0.00000 0.00000 0.00063 0.00063 1.16543 D56 -3.01302 0.00000 0.00000 0.00052 0.00052 -3.01251 D57 0.00041 -0.00001 0.00000 -0.00026 -0.00026 0.00015 D58 -1.76577 0.00001 0.00000 0.00013 0.00013 -1.76564 D59 2.00978 0.00000 0.00000 -0.00014 -0.00014 2.00964 D60 1.76631 0.00000 0.00000 -0.00009 -0.00009 1.76622 D61 0.00012 0.00001 0.00000 0.00030 0.00030 0.00042 D62 -2.50751 0.00000 0.00000 0.00003 0.00003 -2.50748 D63 -2.00921 -0.00001 0.00000 -0.00044 -0.00044 -2.00965 D64 2.50779 0.00000 0.00000 -0.00005 -0.00005 2.50774 D65 0.00016 -0.00001 0.00000 -0.00032 -0.00032 -0.00016 D66 -1.91056 0.00000 0.00000 0.00047 0.00047 -1.91010 D67 2.69508 0.00000 0.00000 0.00037 0.00037 2.69545 D68 0.09826 0.00001 0.00000 0.00061 0.00061 0.09887 D69 2.24077 -0.00001 0.00000 -0.00024 -0.00024 2.24052 D70 -0.31985 0.00000 0.00000 -0.00007 -0.00007 -0.31992 D71 -1.56249 0.00000 0.00000 0.00002 0.00002 -1.56247 D72 1.91031 0.00000 0.00000 -0.00013 -0.00013 1.91018 D73 -0.09850 0.00000 0.00000 -0.00011 -0.00011 -0.09862 D74 -2.69542 0.00000 0.00000 -0.00026 -0.00026 -2.69568 D75 0.00174 0.00000 0.00000 -0.00091 -0.00091 0.00082 D76 2.16189 0.00000 0.00000 -0.00101 -0.00101 2.16088 D77 -2.08722 -0.00001 0.00000 -0.00105 -0.00105 -2.08827 D78 -2.15802 0.00000 0.00000 -0.00105 -0.00105 -2.15908 D79 0.00213 0.00000 0.00000 -0.00115 -0.00115 0.00098 D80 2.03621 0.00000 0.00000 -0.00119 -0.00119 2.03501 D81 2.09119 0.00000 0.00000 -0.00109 -0.00109 2.09011 D82 -2.03184 0.00000 0.00000 -0.00118 -0.00118 -2.03302 D83 0.00224 -0.00001 0.00000 -0.00123 -0.00123 0.00101 D84 -0.15747 -0.00001 0.00000 -0.00068 -0.00068 -0.15815 D85 1.92810 0.00000 0.00000 -0.00066 -0.00066 1.92744 D86 -2.24000 0.00000 0.00000 -0.00068 -0.00068 -2.24068 D87 0.15757 0.00000 0.00000 0.00048 0.00048 0.15805 D88 -1.92806 0.00000 0.00000 0.00052 0.00052 -1.92755 D89 2.24016 0.00000 0.00000 0.00042 0.00042 2.24058 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-6.048314D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4077 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3153 -DE/DX = 0.0 ! ! R5 R(2,8) 2.5276 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3159 -DE/DX = 0.0 ! ! R10 R(3,10) 2.5283 -DE/DX = 0.0 ! ! R11 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R16 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R18 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R19 R(10,11) 2.6317 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R22 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R23 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R24 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4245 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R28 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4495 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2882 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9823 -DE/DX = 0.0 ! ! A5 A(1,2,8) 90.6379 -DE/DX = 0.0 ! ! A6 A(1,2,12) 119.2216 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.2382 -DE/DX = 0.0 ! ! A8 A(7,2,12) 99.6471 -DE/DX = 0.0 ! ! A9 A(7,2,16) 93.7462 -DE/DX = 0.0 ! ! A10 A(8,2,12) 83.1669 -DE/DX = 0.0 ! ! A11 A(8,2,16) 118.2079 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.5322 -DE/DX = 0.0 ! ! A13 A(4,3,9) 98.9543 -DE/DX = 0.0 ! ! A14 A(4,3,10) 90.6066 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.2189 -DE/DX = 0.0 ! ! A16 A(4,3,13) 120.2663 -DE/DX = 0.0 ! ! A17 A(9,3,11) 99.6701 -DE/DX = 0.0 ! ! A18 A(9,3,13) 93.6954 -DE/DX = 0.0 ! ! A19 A(10,3,13) 118.1507 -DE/DX = 0.0 ! ! A20 A(11,3,13) 115.5318 -DE/DX = 0.0 ! ! A21 A(1,4,3) 118.4588 -DE/DX = 0.0 ! ! A22 A(1,4,6) 119.7798 -DE/DX = 0.0 ! ! A23 A(3,4,6) 120.2827 -DE/DX = 0.0 ! ! A24 A(2,7,9) 106.8125 -DE/DX = 0.0 ! ! A25 A(2,7,19) 106.8832 -DE/DX = 0.0 ! ! A26 A(8,7,9) 127.1059 -DE/DX = 0.0 ! ! A27 A(8,7,19) 114.281 -DE/DX = 0.0 ! ! A28 A(9,7,19) 108.9955 -DE/DX = 0.0 ! ! A29 A(3,9,7) 106.8202 -DE/DX = 0.0 ! ! A30 A(3,9,20) 106.8696 -DE/DX = 0.0 ! ! A31 A(7,9,10) 127.1184 -DE/DX = 0.0 ! ! A32 A(7,9,20) 108.9899 -DE/DX = 0.0 ! ! A33 A(10,9,20) 114.2749 -DE/DX = 0.0 ! ! A34 A(9,10,11) 83.0142 -DE/DX = 0.0 ! ! A35 A(3,13,14) 109.4815 -DE/DX = 0.0 ! ! A36 A(3,13,15) 107.6971 -DE/DX = 0.0 ! ! A37 A(3,13,16) 112.7292 -DE/DX = 0.0 ! ! A38 A(14,13,15) 105.6647 -DE/DX = 0.0 ! ! A39 A(14,13,16) 111.6671 -DE/DX = 0.0 ! ! A40 A(15,13,16) 109.282 -DE/DX = 0.0 ! ! A41 A(2,16,13) 112.7322 -DE/DX = 0.0 ! ! A42 A(2,16,17) 109.5001 -DE/DX = 0.0 ! ! A43 A(2,16,18) 107.6741 -DE/DX = 0.0 ! ! A44 A(13,16,17) 111.6616 -DE/DX = 0.0 ! ! A45 A(13,16,18) 109.2795 -DE/DX = 0.0 ! ! A46 A(17,16,18) 105.6738 -DE/DX = 0.0 ! ! A47 A(7,19,21) 106.8844 -DE/DX = 0.0 ! ! A48 A(9,20,21) 106.8871 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.392 -DE/DX = 0.0 ! ! A50 A(19,21,22) 109.8894 -DE/DX = 0.0 ! ! A51 A(19,21,23) 109.7906 -DE/DX = 0.0 ! ! A52 A(20,21,22) 109.8834 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.7855 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.0584 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2608 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -89.1651 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -171.6893 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 34.4517 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 100.8183 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 76.9139 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) -5.6103 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -159.4693 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0004 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 166.1721 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -166.1514 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.0204 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 56.5046 -DE/DX = 0.0 ! ! D14 D(1,2,7,19) 173.0591 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.3891 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.0564 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -64.9142 -DE/DX = 0.0 ! ! D18 D(16,2,7,19) 51.6403 -DE/DX = 0.0 ! ! D19 D(1,2,16,13) -32.6894 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) -157.6442 -DE/DX = 0.0 ! ! D21 D(1,2,16,18) 87.9224 -DE/DX = 0.0 ! ! D22 D(7,2,16,13) 69.9768 -DE/DX = 0.0 ! ! D23 D(7,2,16,17) -54.978 -DE/DX = 0.0 ! ! D24 D(7,2,16,18) -169.4114 -DE/DX = 0.0 ! ! D25 D(8,2,16,13) 76.4143 -DE/DX = 0.0 ! ! D26 D(8,2,16,17) -48.5405 -DE/DX = 0.0 ! ! D27 D(8,2,16,18) -162.9739 -DE/DX = 0.0 ! ! D28 D(12,2,16,13) 172.5326 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) 47.5778 -DE/DX = 0.0 ! ! D30 D(12,2,16,18) -66.8556 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 65.2401 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -100.8599 -DE/DX = 0.0 ! ! D33 D(10,3,4,1) 89.1339 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -76.9661 -DE/DX = 0.0 ! ! D35 D(11,3,4,1) 171.6775 -DE/DX = 0.0 ! ! D36 D(11,3,4,6) 5.5775 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -34.4021 -DE/DX = 0.0 ! ! D38 D(13,3,4,6) 159.4979 -DE/DX = 0.0 ! ! D39 D(4,3,9,7) -56.542 -DE/DX = 0.0 ! ! D40 D(4,3,9,20) -173.0871 -DE/DX = 0.0 ! ! D41 D(11,3,9,7) -178.4219 -DE/DX = 0.0 ! ! D42 D(11,3,9,20) 65.0329 -DE/DX = 0.0 ! ! D43 D(13,3,9,7) 64.8895 -DE/DX = 0.0 ! ! D44 D(13,3,9,20) -51.6557 -DE/DX = 0.0 ! ! D45 D(4,3,13,14) 157.4761 -DE/DX = 0.0 ! ! D46 D(4,3,13,15) -88.0984 -DE/DX = 0.0 ! ! D47 D(4,3,13,16) 32.5303 -DE/DX = 0.0 ! ! D48 D(9,3,13,14) 54.8682 -DE/DX = 0.0 ! ! D49 D(9,3,13,15) 169.2937 -DE/DX = 0.0 ! ! D50 D(9,3,13,16) -70.0776 -DE/DX = 0.0 ! ! D51 D(10,3,13,14) 48.4402 -DE/DX = 0.0 ! ! D52 D(10,3,13,15) 162.8657 -DE/DX = 0.0 ! ! D53 D(10,3,13,16) -76.5056 -DE/DX = 0.0 ! ! D54 D(11,3,13,14) -47.6876 -DE/DX = 0.0 ! ! D55 D(11,3,13,15) 66.7379 -DE/DX = 0.0 ! ! D56 D(11,3,13,16) -172.6334 -DE/DX = 0.0 ! ! D57 D(2,7,9,3) 0.0236 -DE/DX = 0.0 ! ! D58 D(2,7,9,10) -101.1713 -DE/DX = 0.0 ! ! D59 D(2,7,9,20) 115.1518 -DE/DX = 0.0 ! ! D60 D(8,7,9,3) 101.2019 -DE/DX = 0.0 ! ! D61 D(8,7,9,10) 0.007 -DE/DX = 0.0 ! ! D62 D(8,7,9,20) -143.6699 -DE/DX = 0.0 ! ! D63 D(19,7,9,3) -115.1192 -DE/DX = 0.0 ! ! D64 D(19,7,9,10) 143.6858 -DE/DX = 0.0 ! ! D65 D(19,7,9,20) 0.009 -DE/DX = 0.0 ! ! D66 D(2,7,19,21) -109.4673 -DE/DX = 0.0 ! ! D67 D(8,7,19,21) 154.4168 -DE/DX = 0.0 ! ! D68 D(9,7,19,21) 5.63 -DE/DX = 0.0 ! ! D69 D(7,9,10,11) 128.3864 -DE/DX = 0.0 ! ! D70 D(11,9,10,3) -18.3261 -DE/DX = 0.0 ! ! D71 D(20,9,10,11) -89.5239 -DE/DX = 0.0 ! ! D72 D(3,9,20,21) 109.4526 -DE/DX = 0.0 ! ! D73 D(7,9,20,21) -5.6437 -DE/DX = 0.0 ! ! D74 D(10,9,20,21) -154.4364 -DE/DX = 0.0 ! ! D75 D(3,13,16,2) 0.0995 -DE/DX = 0.0 ! ! D76 D(3,13,16,17) 123.8671 -DE/DX = 0.0 ! ! D77 D(3,13,16,18) -119.5888 -DE/DX = 0.0 ! ! D78 D(14,13,16,2) -123.6456 -DE/DX = 0.0 ! ! D79 D(14,13,16,17) 0.1219 -DE/DX = 0.0 ! ! D80 D(14,13,16,18) 116.6661 -DE/DX = 0.0 ! ! D81 D(15,13,16,2) 119.8165 -DE/DX = 0.0 ! ! D82 D(15,13,16,17) -116.4159 -DE/DX = 0.0 ! ! D83 D(15,13,16,18) 0.1283 -DE/DX = 0.0 ! ! D84 D(7,19,21,20) -9.0221 -DE/DX = 0.0 ! ! D85 D(7,19,21,22) 110.4718 -DE/DX = 0.0 ! ! D86 D(7,19,21,23) -128.3426 -DE/DX = 0.0 ! ! D87 D(9,20,21,19) 9.028 -DE/DX = 0.0 ! ! D88 D(9,20,21,22) -110.4697 -DE/DX = 0.0 ! ! D89 D(9,20,21,23) 128.3517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827673 0.615552 0.051366 2 6 0 -0.883835 -0.055142 0.814303 3 6 0 -0.875005 2.673787 0.839266 4 6 0 -1.823064 2.023230 0.064292 5 1 0 -2.398459 0.083853 -0.707508 6 1 0 -2.390576 2.572512 -0.684451 7 6 0 1.028893 0.618139 -0.303094 8 1 0 0.743195 -0.023735 -1.119759 9 6 0 1.033395 2.007310 -0.290930 10 1 0 0.751869 2.665387 -1.096017 11 1 0 -0.769773 3.754433 0.754555 12 1 0 -0.785634 -1.134753 0.710043 13 6 0 -0.423136 2.074860 2.155560 14 1 0 0.562977 2.473019 2.418757 15 1 0 -1.106417 2.433605 2.937852 16 6 0 -0.429487 0.516764 2.141760 17 1 0 0.552813 0.106062 2.399898 18 1 0 -1.117478 0.149867 2.916102 19 8 0 2.114099 0.154727 0.437091 20 8 0 2.121631 2.450494 0.457005 21 6 0 2.729263 1.295485 1.027913 22 1 0 2.567465 1.286636 2.114562 23 1 0 3.804881 1.293905 0.807298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386627 0.000000 3 C 2.400978 2.729057 0.000000 4 C 1.407744 2.400895 1.386588 0.000000 5 H 1.088298 2.151584 3.379524 2.165165 0.000000 6 H 2.165174 3.379511 2.151494 1.088300 2.488779 7 C 2.878475 2.315256 3.025806 3.200454 3.492242 8 H 2.896478 2.527609 3.705803 3.489660 3.170412 9 C 3.199980 3.025066 2.315929 2.878506 3.956115 10 H 3.488889 3.704879 2.528262 2.896370 4.091433 11 H 3.386177 3.811750 1.089057 2.140782 4.273570 12 H 2.140857 1.089070 3.811780 3.386164 2.468938 13 C 2.920605 2.558929 1.515100 2.517114 4.007888 14 H 3.843166 3.325527 2.145434 3.382160 4.924607 15 H 3.486735 3.279155 2.124923 2.989872 4.525412 16 C 2.516829 1.515140 2.558852 2.920166 3.490357 17 H 3.382587 2.145706 3.326777 3.843875 4.285612 18 H 2.987968 2.124659 3.277532 3.484273 3.843933 19 O 3.987319 3.028852 3.929650 4.373961 4.655997 20 O 4.373621 3.929212 3.029160 3.987154 5.233383 21 C 4.709736 3.863198 3.863425 4.709762 5.547366 22 H 4.901466 3.924603 3.924432 4.901318 5.837051 23 H 5.723396 4.878938 4.879183 5.723438 6.499253 6 7 8 9 10 6 H 0.000000 7 C 3.956990 0.000000 8 H 4.092739 1.077297 0.000000 9 C 3.492548 1.389231 2.212762 0.000000 10 H 3.170642 2.212847 2.689241 1.077259 0.000000 11 H 2.468739 3.766982 4.480701 2.719723 2.631735 12 H 4.273671 2.718747 2.630561 3.766082 4.479602 13 C 3.490578 3.205526 4.061052 2.848045 3.507436 14 H 4.285238 3.326578 4.334438 2.789369 3.525098 15 H 3.845704 4.284762 5.091541 3.896865 4.447363 16 C 4.007423 2.848589 3.507824 3.206202 4.061450 17 H 4.925457 2.791959 3.527191 3.329603 4.337187 18 H 4.522607 3.897359 4.447518 4.285021 5.091110 19 O 5.234084 1.392945 2.082068 2.264950 3.241837 20 O 4.655945 2.264807 3.241617 1.392866 2.081899 21 C 5.547588 2.263103 3.208941 2.263186 3.209018 22 H 5.836961 2.942644 3.937749 2.942641 3.937659 23 H 6.499526 3.065247 3.850149 3.065320 3.850254 11 12 13 14 15 11 H 0.000000 12 H 4.889414 0.000000 13 C 2.214484 3.538720 0.000000 14 H 2.487531 4.213606 1.095546 0.000000 15 H 2.573849 4.218911 1.098886 1.748682 0.000000 16 C 3.538733 2.214535 1.558170 2.211028 2.183180 17 H 4.215092 2.487302 2.210960 2.367054 2.908590 18 H 4.217355 2.574309 2.183148 2.910037 2.283869 19 O 4.623352 3.185233 3.616297 3.421616 4.671061 20 O 3.185751 4.622793 3.082536 2.505670 4.071263 21 C 4.285371 4.285043 3.437533 2.830870 4.433466 22 H 4.367700 4.367959 3.093003 2.349045 3.935829 23 H 5.194655 5.194292 4.505977 3.807499 5.473483 16 17 18 19 20 16 C 0.000000 17 H 1.095547 0.000000 18 H 1.098887 1.748788 0.000000 19 O 3.083309 2.508504 4.072912 0.000000 20 O 3.617446 3.425257 4.672459 2.295866 0.000000 21 C 3.438715 2.834431 4.435664 1.424369 1.424500 22 H 3.094375 2.352444 3.938720 2.073805 2.073845 23 H 4.507173 3.810944 5.475902 2.072082 2.072133 21 22 23 21 C 0.000000 22 H 1.098664 0.000000 23 H 1.098011 1.800053 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 -2.109581 -0.703794 -0.726763 2 6 0 -1.193861 -1.364447 0.078053 3 6 0 -1.194186 1.364611 0.078499 4 6 0 -2.109696 0.703950 -0.726482 5 1 0 -2.649078 -1.244194 -1.502200 6 1 0 -2.649554 1.244585 -1.501508 7 6 0 0.758509 -0.694826 -0.970884 8 1 0 0.506446 -1.344960 -1.792077 9 6 0 0.758373 0.694405 -0.971201 10 1 0 0.506132 1.344281 -1.792495 11 1 0 -1.089007 2.444798 -0.011927 12 1 0 -1.088474 -2.444615 -0.012516 13 6 0 -0.791623 0.779043 1.416625 14 1 0 0.182408 1.182849 1.713993 15 1 0 -1.505638 1.142508 2.168706 16 6 0 -0.792763 -0.779126 1.416772 17 1 0 0.180078 -1.184203 1.716301 18 1 0 -1.509002 -1.141357 2.167333 19 8 0 1.815747 -1.147937 -0.185242 20 8 0 1.815620 1.147929 -0.185948 21 6 0 2.404243 0.000133 0.418442 22 1 0 2.200685 0.000500 1.498084 23 1 0 3.487570 0.000174 0.239465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100765 1.0127873 0.9487157 ********************************************************************** 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 -- -19.17683 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64375 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44354 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35525 -0.34880 Alpha occ. eigenvalues -- -0.32857 -0.31942 -0.31707 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12249 0.12317 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19269 0.19776 Alpha virt. eigenvalues -- 0.20301 0.22885 0.23613 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43217 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49139 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63630 0.66309 Alpha virt. eigenvalues -- 0.67864 0.71282 0.72293 0.74094 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79577 0.79879 0.81068 0.82849 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86449 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88521 0.88709 0.89805 0.91382 0.93718 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00793 1.01440 1.02299 Alpha virt. eigenvalues -- 1.02724 1.09210 1.09921 1.11417 1.14924 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20403 1.25130 1.26442 Alpha virt. eigenvalues -- 1.36728 1.37040 1.39836 1.42716 1.43215 Alpha virt. eigenvalues -- 1.43857 1.47577 1.49204 1.52643 1.58522 Alpha virt. eigenvalues -- 1.63999 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77091 1.79421 1.86004 1.87775 1.88532 Alpha virt. eigenvalues -- 1.90841 1.93563 1.95824 1.97650 1.97838 Alpha virt. eigenvalues -- 1.98106 2.00056 2.01938 2.04153 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16031 2.23007 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27980 2.29198 2.30959 2.31853 Alpha virt. eigenvalues -- 2.37124 2.40153 2.43442 2.44810 2.45143 Alpha virt. eigenvalues -- 2.48407 2.52232 2.54538 2.59892 2.62741 Alpha virt. eigenvalues -- 2.64520 2.67569 2.69296 2.69441 2.73616 Alpha virt. eigenvalues -- 2.76598 2.80388 2.86683 2.87991 2.94458 Alpha virt. eigenvalues -- 3.10580 3.13121 4.00630 4.10581 4.12767 Alpha virt. eigenvalues -- 4.25200 4.26809 4.36207 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87460 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00081 -0.00084 0.00019 0.00039 0.00111 7 3PX 0.00033 -0.00032 0.00024 -0.00003 0.00054 8 3PY 0.00027 0.00001 0.00025 -0.00018 0.00035 9 3PZ 0.00024 -0.00016 0.00019 -0.00008 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00007 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 0.00012 -0.00042 0.00084 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00007 19 2PY 0.00000 0.00000 0.00006 -0.00009 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00081 0.00081 -0.00079 0.00153 -0.00367 22 3PX -0.00006 -0.00012 -0.00019 0.00091 -0.00075 23 3PY -0.00038 0.00030 -0.00067 0.00039 -0.00136 24 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 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-0.00219 -0.02178 -0.00267 0.00433 0.00072 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00279 -0.00007 0.00072 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00190 -0.00017 0.00037 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 187 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 188 23 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 189 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42798 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42494 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08852 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04042 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08274 180 4XX -0.00141 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00030 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03298 0.00485 0.00000 0.09575 187 2S -0.00105 0.01600 0.00407 0.00000 0.05687 188 23 H 1S -0.00189 0.03334 0.09738 0.00000 0.00388 189 2S -0.00112 0.01681 0.05687 0.00000 0.00316 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06205 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04348 0.00167 0.00000 0.04188 -0.00142 187 2S 0.03017 0.00183 0.00000 0.02579 -0.00569 188 23 H 1S 0.03986 0.04871 0.00000 0.00027 0.00896 189 2S 0.02109 0.04009 0.00000 -0.00020 0.00902 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00060 0.00000 187 2S -0.00314 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.12137 0.19872 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01186 -0.04734 0.11455 0.16579 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70500 3 2PX 0.64895 4 2PY 0.74794 5 2PZ 0.68318 6 3S 0.50003 7 3PX 0.32198 8 3PY 0.20205 9 3PZ 0.30107 10 4XX -0.01176 11 4YY 0.00154 12 4ZZ -0.00527 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61233 19 2PY 0.72534 20 2PZ 0.68246 21 3S 0.59626 22 3PX 0.32769 23 3PY 0.24314 24 3PZ 0.25791 25 4XX -0.01515 26 4YY 0.01156 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70384 33 2PX 0.61239 34 2PY 0.72538 35 2PZ 0.68240 36 3S 0.59613 37 3PX 0.32763 38 3PY 0.24306 39 3PZ 0.25801 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00536 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70502 48 2PX 0.64895 49 2PY 0.74797 50 2PZ 0.68312 51 3S 0.50000 52 3PX 0.32195 53 3PY 0.20201 54 3PZ 0.30112 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35111 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70393 67 2PX 0.59316 68 2PY 0.75710 69 2PZ 0.65426 70 3S 0.49501 71 3PX 0.25393 72 3PY 0.17403 73 3PZ 0.26754 74 4XX -0.00743 75 4YY 0.00527 76 4ZZ -0.00002 77 4XY 0.01111 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30214 82 9 C 1S 1.99219 83 2S 0.70395 84 2PX 0.59320 85 2PY 0.75706 86 2PZ 0.65430 87 3S 0.49499 88 3PX 0.25391 89 3PY 0.17395 90 3PZ 0.26760 91 4XX -0.00743 92 4YY 0.00526 93 4ZZ -0.00002 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52971 98 2S 0.30215 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34360 103 13 C 1S 1.99220 104 2S 0.68131 105 2PX 0.72500 106 2PY 0.68459 107 2PZ 0.69616 108 3S 0.58937 109 3PX 0.33287 110 3PY 0.27008 111 3PZ 0.28729 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00061 115 4XY 0.00716 116 4XZ 0.00967 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32142 120 15 H 1S 0.52953 121 2S 0.32412 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68461 126 2PZ 0.69613 127 3S 0.58932 128 3PX 0.33280 129 3PY 0.27011 130 3PZ 0.28725 131 4XX 0.00504 132 4YY -0.00217 133 4ZZ -0.00063 134 4XY 0.00717 135 4XZ 0.00970 136 4YZ 0.00761 137 17 H 1S 0.53198 138 2S 0.32150 139 18 H 1S 0.52953 140 2S 0.32407 141 19 O 1S 1.99234 142 2S 0.89931 143 2PX 0.93698 144 2PY 0.96352 145 2PZ 1.01241 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55956 149 3PZ 0.56883 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00695 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93695 159 2PY 0.96359 160 2PZ 1.01235 161 3S 1.00626 162 3PX 0.52119 163 3PY 0.55964 164 3PZ 0.56878 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.72994 174 2PY 0.53058 175 2PZ 0.72500 176 3S 0.45532 177 3PX 0.24757 178 3PY 0.09848 179 3PZ 0.23708 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54160 187 2S 0.31782 188 23 H 1S 0.54013 189 2S 0.30936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906421 0.553319 -0.043934 0.509943 0.367136 -0.051759 2 C 0.553319 4.999379 -0.022710 -0.043944 -0.052131 0.006079 3 C -0.043934 -0.022710 4.999117 0.553508 0.006076 -0.052125 4 C 0.509943 -0.043944 0.553508 4.906012 -0.051744 0.367125 5 H 0.367136 -0.052131 0.006076 -0.051744 0.624220 -0.007408 6 H -0.051759 0.006079 -0.052125 0.367125 -0.007408 0.624230 7 C -0.016933 0.109705 -0.006339 -0.022807 0.000631 -0.000074 8 H -0.004211 -0.018644 0.001041 0.002103 0.000298 0.000020 9 C -0.022873 -0.006309 0.109638 -0.016868 -0.000075 0.000632 10 H 0.002110 0.001040 -0.018610 -0.004215 0.000020 0.000297 11 H 0.007379 0.000137 0.361914 -0.042413 -0.000145 -0.007997 12 H -0.042420 0.361915 0.000137 0.007380 -0.007994 -0.000145 13 C -0.031241 -0.033007 0.374494 -0.023518 -0.000155 0.005699 14 H 0.001076 0.001380 -0.033847 0.003488 0.000017 -0.000199 15 H 0.001681 0.002392 -0.039405 -0.005844 -0.000001 -0.000050 16 C -0.023517 0.374458 -0.033038 -0.031220 0.005697 -0.000156 17 H 0.003496 -0.033785 0.001396 0.001072 -0.000199 0.000017 18 H -0.005878 -0.039462 0.002376 0.001694 -0.000049 -0.000001 19 O 0.000581 -0.010807 -0.000388 0.000474 -0.000014 0.000001 20 O 0.000475 -0.000389 -0.010797 0.000579 0.000001 -0.000014 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H -0.000061 0.000714 0.000713 -0.000061 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016933 -0.004211 -0.022873 0.002110 0.007379 -0.042420 2 C 0.109705 -0.018644 -0.006309 0.001040 0.000137 0.361915 3 C -0.006339 0.001041 0.109638 -0.018610 0.361914 0.000137 4 C -0.022807 0.002103 -0.016868 -0.004215 -0.042413 0.007380 5 H 0.000631 0.000298 -0.000075 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000632 0.000297 -0.007997 -0.000145 7 C 4.923741 0.381026 0.490215 -0.042178 0.001098 -0.008910 8 H 0.381026 0.540730 -0.042183 -0.000191 -0.000033 -0.000383 9 C 0.490215 -0.042183 4.923754 0.381018 -0.008891 0.001101 10 H -0.042178 -0.000191 0.381018 0.540705 -0.000377 -0.000034 11 H 0.001098 -0.000033 -0.008891 -0.000377 0.613633 -0.000004 12 H -0.008910 -0.000383 0.001101 -0.000034 -0.000004 0.613638 13 C -0.014409 0.000285 -0.004087 0.000459 -0.051206 0.005214 14 H 0.000551 -0.000050 -0.010557 0.000525 -0.000657 -0.000156 15 H 0.000342 0.000003 0.002064 -0.000059 -0.000663 -0.000112 16 C -0.004151 0.000464 -0.014433 0.000286 0.005216 -0.051196 17 H -0.010471 0.000520 0.000555 -0.000050 -0.000156 -0.000674 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000651 19 O 0.230640 -0.036731 -0.039162 0.002500 -0.000011 0.000523 20 O -0.039177 0.002501 0.230626 -0.036736 0.000523 -0.000011 21 C -0.058186 0.005648 -0.058163 0.005650 -0.000038 -0.000038 22 H 0.004885 -0.000394 0.004889 -0.000393 0.000009 0.000009 23 H 0.003980 0.000082 0.003983 0.000082 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031241 0.001076 0.001681 -0.023517 0.003496 -0.005878 2 C -0.033007 0.001380 0.002392 0.374458 -0.033785 -0.039462 3 C 0.374494 -0.033847 -0.039405 -0.033038 0.001396 0.002376 4 C -0.023518 0.003488 -0.005844 -0.031220 0.001072 0.001694 5 H -0.000155 0.000017 -0.000001 0.005697 -0.000199 -0.000049 6 H 0.005699 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014409 0.000551 0.000342 -0.004151 -0.010471 0.002064 8 H 0.000285 -0.000050 0.000003 0.000464 0.000520 -0.000059 9 C -0.004087 -0.010557 0.002064 -0.014433 0.000555 0.000341 10 H 0.000459 0.000525 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051206 -0.000657 -0.000663 0.005216 -0.000156 -0.000112 12 H 0.005214 -0.000156 -0.000112 -0.051196 -0.000674 -0.000651 13 C 5.060676 0.352705 0.375811 0.333685 -0.027674 -0.034057 14 H 0.352705 0.605983 -0.042580 -0.027675 -0.012410 0.004410 15 H 0.375811 -0.042580 0.602100 -0.034059 0.004399 -0.012448 16 C 0.333685 -0.027675 -0.034059 5.060500 0.352786 0.375826 17 H -0.027674 -0.012410 0.004399 0.352786 0.605866 -0.042555 18 H -0.034057 0.004410 -0.012448 0.375826 -0.042555 0.602089 19 O 0.000319 0.000124 -0.000028 -0.004475 0.013047 0.000029 20 O -0.004539 0.013137 0.000029 0.000323 0.000123 -0.000028 21 C -0.000449 -0.000298 -0.000014 -0.000441 -0.000288 -0.000014 22 H 0.000531 -0.001815 0.000088 0.000517 -0.001792 0.000088 23 H 0.000065 0.000261 -0.000002 0.000065 0.000257 -0.000002 19 20 21 22 23 1 C 0.000581 0.000475 -0.000126 -0.000061 0.000006 2 C -0.010807 -0.000389 0.000261 0.000714 -0.000074 3 C -0.000388 -0.010797 0.000261 0.000713 -0.000074 4 C 0.000474 0.000579 -0.000126 -0.000061 0.000006 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C 0.230640 -0.039177 -0.058186 0.004885 0.003980 8 H -0.036731 0.002501 0.005648 -0.000394 0.000082 9 C -0.039162 0.230626 -0.058163 0.004889 0.003983 10 H 0.002500 -0.036736 0.005650 -0.000393 0.000082 11 H -0.000011 0.000523 -0.000038 0.000009 0.000000 12 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 13 C 0.000319 -0.004539 -0.000449 0.000531 0.000065 14 H 0.000124 0.013137 -0.000298 -0.001815 0.000261 15 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 16 C -0.004475 0.000323 -0.000441 0.000517 0.000065 17 H 0.013047 0.000123 -0.000288 -0.001792 0.000257 18 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 19 O 8.190568 -0.042480 0.255673 -0.050917 -0.035494 20 O -0.042480 8.190597 0.255634 -0.050923 -0.035483 21 C 0.255673 0.255634 4.669033 0.360640 0.366204 22 H -0.050917 -0.050923 0.360640 0.665464 -0.072763 23 H -0.035494 -0.035483 0.366204 -0.072763 0.618395 Mulliken charges: 1 1 C -0.110669 2 C -0.149516 3 C -0.149402 4 C -0.110621 5 H 0.115819 6 H 0.115828 7 C 0.074757 8 H 0.168160 9 C 0.074784 10 H 0.168148 11 H 0.122795 12 H 0.122809 13 C -0.285600 14 H 0.146586 15 H 0.146355 16 C -0.285461 17 H 0.146517 18 H 0.146395 19 O -0.473971 20 O -0.473969 21 C 0.199177 22 H 0.140574 23 H 0.150506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005150 2 C -0.026708 3 C -0.026607 4 C 0.005207 7 C 0.242917 9 C 0.242932 13 C 0.007341 16 C 0.007452 19 O -0.473971 20 O -0.473969 21 C 0.490257 Electronic spatial extent (au): = 1462.8413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2916 Y= 0.0001 Z= -0.2509 Tot= 0.3847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0600 YY= -66.2574 ZZ= -61.0976 XY= -0.0007 XZ= 2.5907 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5883 YY= -1.7857 ZZ= 3.3741 XY= -0.0007 XZ= 2.5907 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3344 YYY= -0.0002 ZZZ= -4.5884 XYY= -4.5868 XXY= 0.0056 XXZ= 2.3193 XZZ= 4.2938 YZZ= 0.0005 YYZ= -4.6290 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3214 YYYY= -454.0217 ZZZZ= -400.7982 XXXY= -0.0013 XXXZ= 25.2350 YYYX= -0.0125 YYYZ= 0.0045 ZZZX= -1.4197 ZZZY= 0.0008 XXYY= -270.2961 XXZZ= -230.4524 YYZZ= -137.0160 XXYZ= -0.0027 YYXZ= 2.4736 ZZXY= -0.0040 N-N= 6.505381387279D+02 E-N=-2.466045022877D+03 KE= 4.958566780047D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176831 29.026218 2 O -19.176826 29.026284 3 O -10.292298 15.888379 4 O -10.238599 15.880973 5 O -10.238017 15.892084 6 O -10.186435 15.889813 7 O -10.186412 15.884702 8 O -10.180363 15.882766 9 O -10.180186 15.889175 10 O -10.169360 15.876094 11 O -10.168857 15.885782 12 O -1.107161 2.296515 13 O -1.013190 2.785722 14 O -0.829081 1.400533 15 O -0.765907 1.721683 16 O -0.733693 1.473753 17 O -0.728674 1.513928 18 O -0.643753 1.895214 19 O -0.614529 1.756580 20 O -0.603986 1.457165 21 O -0.584674 1.408526 22 O -0.532366 1.336115 23 O -0.511529 1.178789 24 O -0.494176 0.996004 25 O -0.470189 1.352493 26 O -0.446718 1.573903 27 O -0.443542 1.142069 28 O -0.441065 1.574691 29 O -0.405578 1.357440 30 O -0.397897 1.213006 31 O -0.389629 1.719319 32 O -0.384146 1.292179 33 O -0.373282 1.574044 34 O -0.355254 2.367982 35 O -0.348805 1.413559 36 O -0.328574 1.796485 37 O -0.319416 1.470248 38 O -0.317074 1.391289 39 O -0.286257 1.368580 40 O -0.198009 1.279528 41 O -0.185592 1.798727 42 V -0.006987 1.479521 43 V 0.010189 1.673726 44 V 0.083788 0.939993 45 V 0.112321 0.984411 46 V 0.119130 1.770429 47 V 0.122486 1.841855 48 V 0.123168 1.000856 49 V 0.135171 1.073485 50 V 0.144250 1.535474 51 V 0.145264 1.041192 52 V 0.163937 1.653224 53 V 0.171445 1.388472 54 V 0.177649 1.367655 55 V 0.192693 1.271040 56 V 0.197765 2.353165 57 V 0.203006 1.219683 58 V 0.228849 1.314876 59 V 0.236126 1.143603 60 V 0.242717 1.412344 61 V 0.249124 1.439785 62 V 0.304388 1.683439 63 V 0.313631 1.479632 64 V 0.326620 1.752053 65 V 0.370134 2.525976 66 V 0.432168 1.929624 67 V 0.473983 1.814294 68 V 0.477985 1.842597 69 V 0.491392 1.615920 70 V 0.508298 2.036249 71 V 0.523170 2.095526 72 V 0.546532 2.522789 73 V 0.547870 1.755940 74 V 0.548672 2.108255 75 V 0.568902 2.371365 76 V 0.579354 2.171845 77 V 0.607439 2.323862 78 V 0.613355 1.951039 79 V 0.618234 1.942375 80 V 0.636295 2.358755 81 V 0.663094 2.521755 82 V 0.678635 2.532074 83 V 0.712821 2.399565 84 V 0.722928 2.418442 85 V 0.740941 2.512474 86 V 0.751908 2.579610 87 V 0.775359 2.173989 88 V 0.795767 2.393858 89 V 0.798789 2.614944 90 V 0.810679 2.533485 91 V 0.828486 2.500785 92 V 0.842096 2.285527 93 V 0.854431 2.765990 94 V 0.864495 2.706552 95 V 0.880606 2.597270 96 V 0.884462 2.490750 97 V 0.885210 2.708785 98 V 0.887086 2.868598 99 V 0.898053 2.577277 100 V 0.913821 2.700614 101 V 0.937176 2.655756 102 V 0.940299 2.589415 103 V 0.951241 2.715094 104 V 1.007935 2.256259 105 V 1.014396 2.335856 106 V 1.022986 2.836263 107 V 1.027239 2.465485 108 V 1.092105 3.075986 109 V 1.099207 2.654258 110 V 1.114171 2.823122 111 V 1.149242 2.616256 112 V 1.151853 3.000157 113 V 1.189453 2.470979 114 V 1.204033 2.547992 115 V 1.251296 2.394662 116 V 1.264423 2.522656 117 V 1.367277 2.620415 118 V 1.370397 2.851559 119 V 1.398356 2.557647 120 V 1.427164 2.656046 121 V 1.432150 2.569698 122 V 1.438570 2.643237 123 V 1.475772 2.604577 124 V 1.492038 2.727436 125 V 1.526433 2.731820 126 V 1.585215 2.729035 127 V 1.639987 2.848185 128 V 1.661072 2.867749 129 V 1.720430 2.848015 130 V 1.723421 2.955754 131 V 1.758447 2.890057 132 V 1.770908 3.084005 133 V 1.794206 3.089705 134 V 1.860040 3.080417 135 V 1.877752 3.223135 136 V 1.885319 3.369008 137 V 1.908408 3.243780 138 V 1.935633 3.247692 139 V 1.958242 3.419742 140 V 1.976499 3.549759 141 V 1.978375 3.700941 142 V 1.981063 3.549796 143 V 2.000557 3.502696 144 V 2.019380 3.666012 145 V 2.041534 3.521429 146 V 2.088896 3.490936 147 V 2.120239 3.689667 148 V 2.140821 3.517696 149 V 2.160308 3.641024 150 V 2.230067 3.505833 151 V 2.254879 3.549557 152 V 2.262026 3.557679 153 V 2.279802 3.600115 154 V 2.291980 3.679667 155 V 2.309588 3.818047 156 V 2.318533 3.601832 157 V 2.371245 3.779222 158 V 2.401528 3.845034 159 V 2.434420 3.875333 160 V 2.448101 3.771494 161 V 2.451431 3.854038 162 V 2.484066 3.927481 163 V 2.522323 3.909434 164 V 2.545382 4.007180 165 V 2.598921 4.362557 166 V 2.627412 4.427889 167 V 2.645196 4.262182 168 V 2.675690 4.223183 169 V 2.692962 4.304561 170 V 2.694413 4.368969 171 V 2.736156 4.291594 172 V 2.765983 4.303166 173 V 2.803878 4.577559 174 V 2.866834 4.485836 175 V 2.879906 4.651852 176 V 2.944578 4.768128 177 V 3.105796 4.916602 178 V 3.131214 4.838813 179 V 4.006300 10.862748 180 V 4.105808 10.794529 181 V 4.127668 10.147687 182 V 4.251996 10.394699 183 V 4.268092 10.249996 184 V 4.362069 10.479385 185 V 4.370178 10.258917 186 V 4.448570 10.340491 187 V 4.489353 10.367786 188 V 4.649656 10.705249 189 V 4.874601 11.552899 Total kinetic energy from orbitals= 4.958566780047D+02 1|1| IMPERIAL COLLEGE-CHWS-140|FTS|RB3LYP|6-31G(d)|C9H12O2|MH4815|07-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-1.8276732103,0.6155522559,0.0513664091|C,-0.883835441,-0.05514188 99,0.8143033363|C,-0.8750050316,2.6737871217,0.8392663823|C,-1.8230639 782,2.0232296948,0.0642922874|H,-2.3984590506,0.0838527297,-0.70750822 84|H,-2.3905757753,2.5725122871,-0.6844508319|C,1.0288926486,0.6181391 532,-0.3030935949|H,0.7431947772,-0.0237354071,-1.1197586987|C,1.03339 53258,2.007309656,-0.2909302245|H,0.7518686873,2.665387204,-1.09601663 96|H,-0.7697734942,3.7544326751,0.7545547554|H,-0.7856340475,-1.134752 9818,0.7100426368|C,-0.4231359671,2.0748596671,2.1555598159|H,0.562976 9093,2.473018928,2.4187565151|H,-1.1064166975,2.4336048657,2.937851745 8|C,-0.4294866105,0.5167641045,2.1417600774|H,0.5528131188,0.106061799 ,2.399897799|H,-1.1174780655,0.1498666942,2.9161023087|O,2.1140986692, 0.1547267824,0.4370907364|O,2.1216310489,2.4504942918,0.4570048571|C,2 .7292627427,1.2954845981,1.0279131873|H,2.5674646297,1.2866356286,2.11 45622812|H,3.8048810519,1.2939048219,0.8072980869||Version=EM64W-G09Re vD.01|State=1-A|HF=-500.4886689|RMSD=4.801e-009|RMSF=1.357e-005|Dipole =0.1108507,0.000603,-0.1030765|Quadrupole=-1.0270616,-1.3272429,2.3543 046,-0.0200226,2.0623446,-0.038701|PG=C01 [X(C9H12O2)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 1 hours 12 minutes 6.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:43:58 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\mh4815\Third Year\Computational Laboratory\mhardst_ex2_exots_b3lyptsopt_attempt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8276732103,0.6155522559,0.0513664091 C,0,-0.883835441,-0.0551418899,0.8143033363 C,0,-0.8750050316,2.6737871217,0.8392663823 C,0,-1.8230639782,2.0232296948,0.0642922874 H,0,-2.3984590506,0.0838527297,-0.7075082284 H,0,-2.3905757753,2.5725122871,-0.6844508319 C,0,1.0288926486,0.6181391532,-0.3030935949 H,0,0.7431947772,-0.0237354071,-1.1197586987 C,0,1.0333953258,2.007309656,-0.2909302245 H,0,0.7518686873,2.665387204,-1.0960166396 H,0,-0.7697734942,3.7544326751,0.7545547554 H,0,-0.7856340475,-1.1347529818,0.7100426368 C,0,-0.4231359671,2.0748596671,2.1555598159 H,0,0.5629769093,2.473018928,2.4187565151 H,0,-1.1064166975,2.4336048657,2.9378517458 C,0,-0.4294866105,0.5167641045,2.1417600774 H,0,0.5528131188,0.106061799,2.399897799 H,0,-1.1174780655,0.1498666942,2.9161023087 O,0,2.1140986692,0.1547267824,0.4370907364 O,0,2.1216310489,2.4504942918,0.4570048571 C,0,2.7292627427,1.2954845981,1.0279131873 H,0,2.5674646297,1.2866356286,2.1145622812 H,0,3.8048810519,1.2939048219,0.8072980869 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4077 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3153 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.5276 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.3159 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.5283 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R18 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(10,11) 2.6317 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4495 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2882 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7791 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9823 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 90.6379 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 119.2216 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 120.2382 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 99.6471 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 93.7462 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 83.1669 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 118.2079 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.5322 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 98.9543 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 90.6066 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 119.2189 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 120.2663 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 99.6701 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 93.6954 calculate D2E/DX2 analytically ! ! A19 A(10,3,13) 118.1507 calculate D2E/DX2 analytically ! ! A20 A(11,3,13) 115.5318 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 118.4588 calculate D2E/DX2 analytically ! ! A22 A(1,4,6) 119.7798 calculate D2E/DX2 analytically ! ! A23 A(3,4,6) 120.2827 calculate D2E/DX2 analytically ! ! A24 A(2,7,9) 106.8125 calculate D2E/DX2 analytically ! ! A25 A(2,7,19) 106.8832 calculate D2E/DX2 analytically ! ! A26 A(8,7,9) 127.1059 calculate D2E/DX2 analytically ! ! A27 A(8,7,19) 114.281 calculate D2E/DX2 analytically ! ! A28 A(9,7,19) 108.9955 calculate D2E/DX2 analytically ! ! A29 A(3,9,7) 106.8202 calculate D2E/DX2 analytically ! ! A30 A(3,9,20) 106.8696 calculate D2E/DX2 analytically ! ! A31 A(7,9,10) 127.1184 calculate D2E/DX2 analytically ! ! A32 A(7,9,20) 108.9899 calculate D2E/DX2 analytically ! ! A33 A(10,9,20) 114.2749 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 83.0142 calculate D2E/DX2 analytically ! ! A35 A(3,13,14) 109.4815 calculate D2E/DX2 analytically ! ! A36 A(3,13,15) 107.6971 calculate D2E/DX2 analytically ! ! A37 A(3,13,16) 112.7292 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.6647 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 111.6671 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 109.282 calculate D2E/DX2 analytically ! ! A41 A(2,16,13) 112.7322 calculate D2E/DX2 analytically ! ! A42 A(2,16,17) 109.5001 calculate D2E/DX2 analytically ! ! A43 A(2,16,18) 107.6741 calculate D2E/DX2 analytically ! ! A44 A(13,16,17) 111.6616 calculate D2E/DX2 analytically ! ! A45 A(13,16,18) 109.2795 calculate D2E/DX2 analytically ! ! A46 A(17,16,18) 105.6738 calculate D2E/DX2 analytically ! ! A47 A(7,19,21) 106.8844 calculate D2E/DX2 analytically ! ! A48 A(9,20,21) 106.8871 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.392 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 109.8894 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 109.7906 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 109.8834 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 109.7855 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.0584 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2608 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -89.1651 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -171.6893 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 34.4517 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 100.8183 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 76.9139 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) -5.6103 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -159.4693 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0004 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 166.1721 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -166.1514 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0204 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 56.5046 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,19) 173.0591 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.3891 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -65.0564 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -64.9142 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,19) 51.6403 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,13) -32.6894 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -157.6442 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 87.9224 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,13) 69.9768 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) -54.978 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -169.4114 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,13) 76.4143 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) -48.5405 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,18) -162.9739 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,13) 172.5326 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) 47.5778 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,18) -66.8556 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 65.2401 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -100.8599 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,1) 89.1339 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -76.9661 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) 171.6775 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,6) 5.5775 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -34.4021 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,6) 159.4979 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,7) -56.542 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,20) -173.0871 calculate D2E/DX2 analytically ! ! D41 D(11,3,9,7) -178.4219 calculate D2E/DX2 analytically ! ! D42 D(11,3,9,20) 65.0329 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,7) 64.8895 calculate D2E/DX2 analytically ! ! D44 D(13,3,9,20) -51.6557 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,14) 157.4761 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,15) -88.0984 calculate D2E/DX2 analytically ! ! D47 D(4,3,13,16) 32.5303 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,14) 54.8682 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,15) 169.2937 calculate D2E/DX2 analytically ! ! D50 D(9,3,13,16) -70.0776 calculate D2E/DX2 analytically ! ! D51 D(10,3,13,14) 48.4402 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,15) 162.8657 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,16) -76.5056 calculate D2E/DX2 analytically ! ! D54 D(11,3,13,14) -47.6876 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,15) 66.7379 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,16) -172.6334 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,3) 0.0236 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,10) -101.1713 calculate D2E/DX2 analytically ! ! D59 D(2,7,9,20) 115.1518 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,3) 101.2019 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,10) 0.007 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,20) -143.6699 calculate D2E/DX2 analytically ! ! D63 D(19,7,9,3) -115.1192 calculate D2E/DX2 analytically ! ! D64 D(19,7,9,10) 143.6858 calculate D2E/DX2 analytically ! ! D65 D(19,7,9,20) 0.009 calculate D2E/DX2 analytically ! ! D66 D(2,7,19,21) -109.4673 calculate D2E/DX2 analytically ! ! D67 D(8,7,19,21) 154.4168 calculate D2E/DX2 analytically ! ! D68 D(9,7,19,21) 5.63 calculate D2E/DX2 analytically ! ! D69 D(7,9,10,11) 128.3864 calculate D2E/DX2 analytically ! ! D70 D(11,9,10,3) -18.3261 calculate D2E/DX2 analytically ! ! D71 D(20,9,10,11) -89.5239 calculate D2E/DX2 analytically ! ! D72 D(3,9,20,21) 109.4526 calculate D2E/DX2 analytically ! ! D73 D(7,9,20,21) -5.6437 calculate D2E/DX2 analytically ! ! D74 D(10,9,20,21) -154.4364 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,2) 0.0995 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,17) 123.8671 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,18) -119.5888 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,2) -123.6456 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) 0.1219 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 116.6661 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,2) 119.8165 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -116.4159 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) 0.1283 calculate D2E/DX2 analytically ! ! D84 D(7,19,21,20) -9.0221 calculate D2E/DX2 analytically ! ! D85 D(7,19,21,22) 110.4718 calculate D2E/DX2 analytically ! ! D86 D(7,19,21,23) -128.3426 calculate D2E/DX2 analytically ! ! D87 D(9,20,21,19) 9.028 calculate D2E/DX2 analytically ! ! D88 D(9,20,21,22) -110.4697 calculate D2E/DX2 analytically ! ! D89 D(9,20,21,23) 128.3517 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827673 0.615552 0.051366 2 6 0 -0.883835 -0.055142 0.814303 3 6 0 -0.875005 2.673787 0.839266 4 6 0 -1.823064 2.023230 0.064292 5 1 0 -2.398459 0.083853 -0.707508 6 1 0 -2.390576 2.572512 -0.684451 7 6 0 1.028893 0.618139 -0.303094 8 1 0 0.743195 -0.023735 -1.119759 9 6 0 1.033395 2.007310 -0.290930 10 1 0 0.751869 2.665387 -1.096017 11 1 0 -0.769773 3.754433 0.754555 12 1 0 -0.785634 -1.134753 0.710043 13 6 0 -0.423136 2.074860 2.155560 14 1 0 0.562977 2.473019 2.418757 15 1 0 -1.106417 2.433605 2.937852 16 6 0 -0.429487 0.516764 2.141760 17 1 0 0.552813 0.106062 2.399898 18 1 0 -1.117478 0.149867 2.916102 19 8 0 2.114099 0.154727 0.437091 20 8 0 2.121631 2.450494 0.457005 21 6 0 2.729263 1.295485 1.027913 22 1 0 2.567465 1.286636 2.114562 23 1 0 3.804881 1.293905 0.807298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386627 0.000000 3 C 2.400978 2.729057 0.000000 4 C 1.407744 2.400895 1.386588 0.000000 5 H 1.088298 2.151584 3.379524 2.165165 0.000000 6 H 2.165174 3.379511 2.151494 1.088300 2.488779 7 C 2.878475 2.315256 3.025806 3.200454 3.492242 8 H 2.896478 2.527609 3.705803 3.489660 3.170412 9 C 3.199980 3.025066 2.315929 2.878506 3.956115 10 H 3.488889 3.704879 2.528262 2.896370 4.091433 11 H 3.386177 3.811750 1.089057 2.140782 4.273570 12 H 2.140857 1.089070 3.811780 3.386164 2.468938 13 C 2.920605 2.558929 1.515100 2.517114 4.007888 14 H 3.843166 3.325527 2.145434 3.382160 4.924607 15 H 3.486735 3.279155 2.124923 2.989872 4.525412 16 C 2.516829 1.515140 2.558852 2.920166 3.490357 17 H 3.382587 2.145706 3.326777 3.843875 4.285612 18 H 2.987968 2.124659 3.277532 3.484273 3.843933 19 O 3.987319 3.028852 3.929650 4.373961 4.655997 20 O 4.373621 3.929212 3.029160 3.987154 5.233383 21 C 4.709736 3.863198 3.863425 4.709762 5.547366 22 H 4.901466 3.924603 3.924432 4.901318 5.837051 23 H 5.723396 4.878938 4.879183 5.723438 6.499253 6 7 8 9 10 6 H 0.000000 7 C 3.956990 0.000000 8 H 4.092739 1.077297 0.000000 9 C 3.492548 1.389231 2.212762 0.000000 10 H 3.170642 2.212847 2.689241 1.077259 0.000000 11 H 2.468739 3.766982 4.480701 2.719723 2.631735 12 H 4.273671 2.718747 2.630561 3.766082 4.479602 13 C 3.490578 3.205526 4.061052 2.848045 3.507436 14 H 4.285238 3.326578 4.334438 2.789369 3.525098 15 H 3.845704 4.284762 5.091541 3.896865 4.447363 16 C 4.007423 2.848589 3.507824 3.206202 4.061450 17 H 4.925457 2.791959 3.527191 3.329603 4.337187 18 H 4.522607 3.897359 4.447518 4.285021 5.091110 19 O 5.234084 1.392945 2.082068 2.264950 3.241837 20 O 4.655945 2.264807 3.241617 1.392866 2.081899 21 C 5.547588 2.263103 3.208941 2.263186 3.209018 22 H 5.836961 2.942644 3.937749 2.942641 3.937659 23 H 6.499526 3.065247 3.850149 3.065320 3.850254 11 12 13 14 15 11 H 0.000000 12 H 4.889414 0.000000 13 C 2.214484 3.538720 0.000000 14 H 2.487531 4.213606 1.095546 0.000000 15 H 2.573849 4.218911 1.098886 1.748682 0.000000 16 C 3.538733 2.214535 1.558170 2.211028 2.183180 17 H 4.215092 2.487302 2.210960 2.367054 2.908590 18 H 4.217355 2.574309 2.183148 2.910037 2.283869 19 O 4.623352 3.185233 3.616297 3.421616 4.671061 20 O 3.185751 4.622793 3.082536 2.505670 4.071263 21 C 4.285371 4.285043 3.437533 2.830870 4.433466 22 H 4.367700 4.367959 3.093003 2.349045 3.935829 23 H 5.194655 5.194292 4.505977 3.807499 5.473483 16 17 18 19 20 16 C 0.000000 17 H 1.095547 0.000000 18 H 1.098887 1.748788 0.000000 19 O 3.083309 2.508504 4.072912 0.000000 20 O 3.617446 3.425257 4.672459 2.295866 0.000000 21 C 3.438715 2.834431 4.435664 1.424369 1.424500 22 H 3.094375 2.352444 3.938720 2.073805 2.073845 23 H 4.507173 3.810944 5.475902 2.072082 2.072133 21 22 23 21 C 0.000000 22 H 1.098664 0.000000 23 H 1.098011 1.800053 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 -2.109581 -0.703794 -0.726763 2 6 0 -1.193861 -1.364447 0.078053 3 6 0 -1.194186 1.364611 0.078499 4 6 0 -2.109696 0.703950 -0.726482 5 1 0 -2.649078 -1.244194 -1.502200 6 1 0 -2.649554 1.244585 -1.501508 7 6 0 0.758509 -0.694826 -0.970884 8 1 0 0.506446 -1.344960 -1.792077 9 6 0 0.758373 0.694405 -0.971201 10 1 0 0.506132 1.344281 -1.792495 11 1 0 -1.089007 2.444798 -0.011927 12 1 0 -1.088474 -2.444615 -0.012516 13 6 0 -0.791623 0.779043 1.416625 14 1 0 0.182408 1.182849 1.713993 15 1 0 -1.505638 1.142508 2.168706 16 6 0 -0.792763 -0.779126 1.416772 17 1 0 0.180078 -1.184203 1.716301 18 1 0 -1.509002 -1.141357 2.167333 19 8 0 1.815747 -1.147937 -0.185242 20 8 0 1.815620 1.147929 -0.185948 21 6 0 2.404243 0.000133 0.418442 22 1 0 2.200685 0.000500 1.498084 23 1 0 3.487570 0.000174 0.239465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100765 1.0127873 0.9487157 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986530112634 -1.329977629067 -1.373383904355 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 -3.986530112634 -1.329977629067 -1.373383904355 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 -3.986530112634 -1.329977629067 -1.373383904355 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986530112634 -1.329977629067 -1.373383904355 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256070983595 -2.578430333696 0.147497993244 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 -2.256070983595 -2.578430333696 0.147497993244 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 -2.256070983595 -2.578430333696 0.147497993244 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256070983595 -2.578430333696 0.147497993244 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256683602588 2.578740782157 0.148341050442 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 -2.256683602588 2.578740782157 0.148341050442 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 -2.256683602588 2.578740782157 0.148341050442 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256683602588 2.578740782157 0.148341050442 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986747358414 1.330273555483 -1.372852437366 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 -3.986747358414 1.330273555483 -1.372852437366 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 -3.986747358414 1.330273555483 -1.372852437366 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986747358414 1.330273555483 -1.372852437366 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006031643382 -2.351186104795 -2.838747004803 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006031643382 -2.351186104795 -2.838747004803 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006931988445 2.351924065762 -2.837438728631 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.006931988445 2.351924065762 -2.837438728631 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.433374983608 -1.313030416402 -1.834705440393 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.433374983608 -1.313030416402 -1.834705440393 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.433374983608 -1.313030416402 -1.834705440393 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.433374983608 -1.313030416402 -1.834705440393 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.957044639888 -2.541606825817 -3.386534498646 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.957044639888 -2.541606825817 -3.386534498646 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.433116999827 1.312235720708 -1.835303223254 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.433116999827 1.312235720708 -1.835303223254 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.433116999827 1.312235720708 -1.835303223254 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.433116999827 1.312235720708 -1.835303223254 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.956451113443 2.540322840818 -3.387323707746 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 0.956451113443 2.540322840818 -3.387323707746 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.057925144506 4.619999544459 -0.022538280667 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 -2.057925144506 4.619999544459 -0.022538280667 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.056918313308 -4.619653745907 -0.023651294253 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 -2.056918313308 -4.619653745907 -0.023651294253 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.495949855038 1.472178044726 2.677033000897 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 C13 Shell 38 SP 3 bf 104 - 107 -1.495949855038 1.472178044726 2.677033000897 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 C13 Shell 39 SP 1 bf 108 - 111 -1.495949855038 1.472178044726 2.677033000897 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.495949855038 1.472178044726 2.677033000897 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.344700251225 2.235260568530 3.238978294011 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.344700251225 2.235260568530 3.238978294011 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.845243295992 2.159028095685 4.098260766867 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.845243295992 2.159028095685 4.098260766867 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.498104662520 -1.472334992512 2.677311777456 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 -1.498104662520 -1.472334992512 2.677311777456 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 -1.498104662520 -1.472334992512 2.677311777456 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.498104662520 -1.472334992512 2.677311777456 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.340298451693 -2.237819087750 3.243338845283 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.340298451693 -2.237819087750 3.243338845283 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.851601022722 -2.156852472536 4.095666236854 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.851601022722 -2.156852472536 4.095666236854 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431264743383 -2.169286956309 -0.350055979407 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.431264743383 -2.169286956309 -0.350055979407 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.431264743383 -2.169286956309 -0.350055979407 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431264743383 -2.169286956309 -0.350055979407 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431024212869 2.169271252368 -0.351390873155 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.431024212869 2.169271252368 -0.351390873155 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.431024212869 2.169271252368 -0.351390873155 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431024212869 2.169271252368 -0.351390873155 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543361546933 0.000251265963 0.790739909464 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.543361546933 0.000251265963 0.790739909464 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.543361546933 0.000251265963 0.790739909464 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543361546933 0.000251265963 0.790739909464 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.158692057801 0.000944730721 2.830967796263 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.158692057801 0.000944730721 2.830967796263 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.590551510816 0.000328038199 0.452524039174 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.590551510816 0.000328038199 0.452524039174 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5381387279 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_exots_b3lyptsopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668906 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.71D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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 -- -19.17683 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64375 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44354 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35525 -0.34880 Alpha occ. eigenvalues -- -0.32857 -0.31942 -0.31707 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12249 0.12317 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19269 0.19776 Alpha virt. eigenvalues -- 0.20301 0.22885 0.23613 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43217 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49139 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63630 0.66309 Alpha virt. eigenvalues -- 0.67864 0.71282 0.72293 0.74094 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79577 0.79879 0.81068 0.82849 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86449 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88521 0.88709 0.89805 0.91382 0.93718 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00793 1.01440 1.02299 Alpha virt. eigenvalues -- 1.02724 1.09210 1.09921 1.11417 1.14924 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20403 1.25130 1.26442 Alpha virt. eigenvalues -- 1.36728 1.37040 1.39836 1.42716 1.43215 Alpha virt. eigenvalues -- 1.43857 1.47577 1.49204 1.52643 1.58522 Alpha virt. eigenvalues -- 1.63999 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77091 1.79421 1.86004 1.87775 1.88532 Alpha virt. eigenvalues -- 1.90841 1.93563 1.95824 1.97650 1.97838 Alpha virt. eigenvalues -- 1.98106 2.00056 2.01938 2.04153 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16031 2.23007 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27980 2.29198 2.30959 2.31853 Alpha virt. eigenvalues -- 2.37124 2.40153 2.43442 2.44810 2.45143 Alpha virt. eigenvalues -- 2.48407 2.52232 2.54538 2.59892 2.62741 Alpha virt. eigenvalues -- 2.64520 2.67569 2.69296 2.69441 2.73616 Alpha virt. eigenvalues -- 2.76598 2.80388 2.86683 2.87991 2.94458 Alpha virt. eigenvalues -- 3.10580 3.13121 4.00630 4.10581 4.12767 Alpha virt. eigenvalues -- 4.25200 4.26809 4.36207 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87460 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00083 -0.00083 0.00019 0.00039 0.00111 7 3PX 0.00034 -0.00031 0.00024 -0.00003 0.00054 8 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 9 3PZ 0.00024 -0.00015 0.00019 -0.00008 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00007 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 16 2 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 0.00012 -0.00042 0.00084 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00007 19 2PY 0.00000 0.00000 0.00006 -0.00009 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00083 0.00080 -0.00079 0.00153 -0.00367 22 3PX -0.00005 -0.00012 -0.00019 0.00091 -0.00075 23 3PY -0.00039 0.00029 -0.00067 0.00039 -0.00136 24 3PZ -0.00009 -0.00022 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00010 -0.00023 32 2S -0.00015 -0.00003 0.00012 -0.00040 -0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00002 -0.00010 36 3S 0.00115 0.00009 -0.00079 0.00143 0.00371 37 3PX -0.00003 -0.00012 -0.00019 0.00089 0.00077 38 3PY -0.00049 0.00002 0.00067 -0.00035 -0.00137 39 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 -0.00001 0.00004 -0.00019 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00021 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 47 2S 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-0.00219 -0.02178 -0.00267 0.00433 0.00072 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00279 -0.00007 0.00072 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00190 -0.00017 0.00037 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 187 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 188 23 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 189 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42798 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42494 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08852 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04042 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08274 180 4XX -0.00141 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00030 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03298 0.00485 0.00000 0.09575 187 2S -0.00105 0.01600 0.00407 0.00000 0.05687 188 23 H 1S -0.00189 0.03334 0.09738 0.00000 0.00388 189 2S -0.00112 0.01681 0.05687 0.00000 0.00316 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06205 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04348 0.00167 0.00000 0.04188 -0.00142 187 2S 0.03017 0.00183 0.00000 0.02579 -0.00569 188 23 H 1S 0.03986 0.04871 0.00000 0.00027 0.00896 189 2S 0.02109 0.04009 0.00000 -0.00020 0.00902 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00060 0.00000 187 2S -0.00314 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.12137 0.19872 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01186 -0.04734 0.11455 0.16579 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70500 3 2PX 0.64895 4 2PY 0.74794 5 2PZ 0.68318 6 3S 0.50003 7 3PX 0.32198 8 3PY 0.20205 9 3PZ 0.30107 10 4XX -0.01176 11 4YY 0.00154 12 4ZZ -0.00527 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61233 19 2PY 0.72534 20 2PZ 0.68246 21 3S 0.59626 22 3PX 0.32769 23 3PY 0.24314 24 3PZ 0.25791 25 4XX -0.01515 26 4YY 0.01156 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70384 33 2PX 0.61239 34 2PY 0.72538 35 2PZ 0.68240 36 3S 0.59613 37 3PX 0.32763 38 3PY 0.24306 39 3PZ 0.25801 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00536 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70502 48 2PX 0.64895 49 2PY 0.74797 50 2PZ 0.68312 51 3S 0.50000 52 3PX 0.32195 53 3PY 0.20201 54 3PZ 0.30112 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35111 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70393 67 2PX 0.59316 68 2PY 0.75710 69 2PZ 0.65426 70 3S 0.49501 71 3PX 0.25393 72 3PY 0.17403 73 3PZ 0.26754 74 4XX -0.00743 75 4YY 0.00527 76 4ZZ -0.00002 77 4XY 0.01111 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30214 82 9 C 1S 1.99219 83 2S 0.70395 84 2PX 0.59320 85 2PY 0.75706 86 2PZ 0.65430 87 3S 0.49499 88 3PX 0.25390 89 3PY 0.17395 90 3PZ 0.26760 91 4XX -0.00743 92 4YY 0.00526 93 4ZZ -0.00002 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52971 98 2S 0.30215 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34360 103 13 C 1S 1.99220 104 2S 0.68131 105 2PX 0.72500 106 2PY 0.68459 107 2PZ 0.69616 108 3S 0.58937 109 3PX 0.33287 110 3PY 0.27008 111 3PZ 0.28729 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00061 115 4XY 0.00716 116 4XZ 0.00967 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32142 120 15 H 1S 0.52953 121 2S 0.32412 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68461 126 2PZ 0.69613 127 3S 0.58932 128 3PX 0.33280 129 3PY 0.27011 130 3PZ 0.28725 131 4XX 0.00504 132 4YY -0.00217 133 4ZZ -0.00063 134 4XY 0.00717 135 4XZ 0.00970 136 4YZ 0.00761 137 17 H 1S 0.53198 138 2S 0.32150 139 18 H 1S 0.52953 140 2S 0.32407 141 19 O 1S 1.99234 142 2S 0.89931 143 2PX 0.93698 144 2PY 0.96352 145 2PZ 1.01241 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55956 149 3PZ 0.56883 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00695 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93695 159 2PY 0.96359 160 2PZ 1.01235 161 3S 1.00626 162 3PX 0.52119 163 3PY 0.55964 164 3PZ 0.56878 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.72994 174 2PY 0.53058 175 2PZ 0.72500 176 3S 0.45532 177 3PX 0.24757 178 3PY 0.09848 179 3PZ 0.23708 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54160 187 2S 0.31782 188 23 H 1S 0.54013 189 2S 0.30936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906421 0.553319 -0.043934 0.509943 0.367136 -0.051759 2 C 0.553319 4.999378 -0.022710 -0.043944 -0.052131 0.006079 3 C -0.043934 -0.022710 4.999118 0.553508 0.006076 -0.052125 4 C 0.509943 -0.043944 0.553508 4.906012 -0.051744 0.367125 5 H 0.367136 -0.052131 0.006076 -0.051744 0.624220 -0.007408 6 H -0.051759 0.006079 -0.052125 0.367125 -0.007408 0.624230 7 C -0.016933 0.109705 -0.006339 -0.022807 0.000631 -0.000074 8 H -0.004211 -0.018644 0.001041 0.002102 0.000298 0.000020 9 C -0.022873 -0.006309 0.109638 -0.016868 -0.000075 0.000632 10 H 0.002110 0.001040 -0.018610 -0.004215 0.000020 0.000297 11 H 0.007379 0.000137 0.361914 -0.042413 -0.000145 -0.007997 12 H -0.042420 0.361915 0.000137 0.007380 -0.007994 -0.000145 13 C -0.031241 -0.033007 0.374494 -0.023518 -0.000155 0.005699 14 H 0.001076 0.001380 -0.033847 0.003488 0.000017 -0.000199 15 H 0.001681 0.002392 -0.039405 -0.005844 -0.000001 -0.000050 16 C -0.023517 0.374458 -0.033038 -0.031220 0.005697 -0.000156 17 H 0.003496 -0.033785 0.001396 0.001072 -0.000199 0.000017 18 H -0.005878 -0.039462 0.002376 0.001694 -0.000049 -0.000001 19 O 0.000581 -0.010807 -0.000388 0.000474 -0.000014 0.000001 20 O 0.000475 -0.000389 -0.010797 0.000579 0.000001 -0.000014 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H -0.000061 0.000714 0.000713 -0.000061 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016933 -0.004211 -0.022873 0.002110 0.007379 -0.042420 2 C 0.109705 -0.018644 -0.006309 0.001040 0.000137 0.361915 3 C -0.006339 0.001041 0.109638 -0.018610 0.361914 0.000137 4 C -0.022807 0.002102 -0.016868 -0.004215 -0.042413 0.007380 5 H 0.000631 0.000298 -0.000075 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000632 0.000297 -0.007997 -0.000145 7 C 4.923740 0.381026 0.490215 -0.042178 0.001098 -0.008910 8 H 0.381026 0.540730 -0.042183 -0.000191 -0.000033 -0.000383 9 C 0.490215 -0.042183 4.923753 0.381018 -0.008891 0.001101 10 H -0.042178 -0.000191 0.381018 0.540706 -0.000377 -0.000034 11 H 0.001098 -0.000033 -0.008891 -0.000377 0.613632 -0.000004 12 H -0.008910 -0.000383 0.001101 -0.000034 -0.000004 0.613638 13 C -0.014409 0.000285 -0.004087 0.000459 -0.051206 0.005214 14 H 0.000551 -0.000050 -0.010557 0.000525 -0.000657 -0.000156 15 H 0.000342 0.000003 0.002064 -0.000059 -0.000663 -0.000112 16 C -0.004151 0.000464 -0.014433 0.000286 0.005216 -0.051196 17 H -0.010471 0.000520 0.000555 -0.000050 -0.000156 -0.000674 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000651 19 O 0.230640 -0.036731 -0.039162 0.002500 -0.000011 0.000523 20 O -0.039177 0.002501 0.230626 -0.036736 0.000523 -0.000011 21 C -0.058186 0.005648 -0.058163 0.005650 -0.000038 -0.000038 22 H 0.004885 -0.000394 0.004889 -0.000393 0.000009 0.000009 23 H 0.003980 0.000082 0.003983 0.000082 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031241 0.001076 0.001681 -0.023517 0.003496 -0.005878 2 C -0.033007 0.001380 0.002392 0.374458 -0.033785 -0.039462 3 C 0.374494 -0.033847 -0.039405 -0.033038 0.001396 0.002376 4 C -0.023518 0.003488 -0.005844 -0.031220 0.001072 0.001694 5 H -0.000155 0.000017 -0.000001 0.005697 -0.000199 -0.000049 6 H 0.005699 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014409 0.000551 0.000342 -0.004151 -0.010471 0.002064 8 H 0.000285 -0.000050 0.000003 0.000464 0.000520 -0.000059 9 C -0.004087 -0.010557 0.002064 -0.014433 0.000555 0.000341 10 H 0.000459 0.000525 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051206 -0.000657 -0.000663 0.005216 -0.000156 -0.000112 12 H 0.005214 -0.000156 -0.000112 -0.051196 -0.000674 -0.000651 13 C 5.060677 0.352705 0.375811 0.333685 -0.027674 -0.034057 14 H 0.352705 0.605983 -0.042580 -0.027675 -0.012410 0.004410 15 H 0.375811 -0.042580 0.602100 -0.034059 0.004399 -0.012448 16 C 0.333685 -0.027675 -0.034059 5.060500 0.352786 0.375826 17 H -0.027674 -0.012410 0.004399 0.352786 0.605866 -0.042555 18 H -0.034057 0.004410 -0.012448 0.375826 -0.042555 0.602090 19 O 0.000319 0.000124 -0.000028 -0.004475 0.013047 0.000029 20 O -0.004539 0.013137 0.000029 0.000323 0.000123 -0.000028 21 C -0.000449 -0.000298 -0.000014 -0.000441 -0.000288 -0.000014 22 H 0.000531 -0.001815 0.000088 0.000517 -0.001792 0.000088 23 H 0.000065 0.000261 -0.000002 0.000065 0.000257 -0.000002 19 20 21 22 23 1 C 0.000581 0.000475 -0.000126 -0.000061 0.000006 2 C -0.010807 -0.000389 0.000261 0.000714 -0.000074 3 C -0.000388 -0.010797 0.000261 0.000713 -0.000074 4 C 0.000474 0.000579 -0.000126 -0.000061 0.000006 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C 0.230640 -0.039177 -0.058186 0.004885 0.003980 8 H -0.036731 0.002501 0.005648 -0.000394 0.000082 9 C -0.039162 0.230626 -0.058163 0.004889 0.003983 10 H 0.002500 -0.036736 0.005650 -0.000393 0.000082 11 H -0.000011 0.000523 -0.000038 0.000009 0.000000 12 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 13 C 0.000319 -0.004539 -0.000449 0.000531 0.000065 14 H 0.000124 0.013137 -0.000298 -0.001815 0.000261 15 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 16 C -0.004475 0.000323 -0.000441 0.000517 0.000065 17 H 0.013047 0.000123 -0.000288 -0.001792 0.000257 18 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 19 O 8.190568 -0.042480 0.255673 -0.050917 -0.035494 20 O -0.042480 8.190596 0.255634 -0.050923 -0.035483 21 C 0.255673 0.255634 4.669033 0.360640 0.366204 22 H -0.050917 -0.050923 0.360640 0.665464 -0.072763 23 H -0.035494 -0.035483 0.366204 -0.072763 0.618396 Mulliken charges: 1 1 C -0.110669 2 C -0.149516 3 C -0.149403 4 C -0.110621 5 H 0.115819 6 H 0.115828 7 C 0.074757 8 H 0.168160 9 C 0.074784 10 H 0.168148 11 H 0.122795 12 H 0.122808 13 C -0.285600 14 H 0.146586 15 H 0.146355 16 C -0.285461 17 H 0.146517 18 H 0.146395 19 O -0.473972 20 O -0.473969 21 C 0.199177 22 H 0.140574 23 H 0.150505 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005150 2 C -0.026707 3 C -0.026608 4 C 0.005207 7 C 0.242917 9 C 0.242932 13 C 0.007341 16 C 0.007452 19 O -0.473972 20 O -0.473969 21 C 0.490257 APT charges: 1 1 C -0.099498 2 C 0.123754 3 C 0.123315 4 C -0.098901 5 H 0.001920 6 H 0.001902 7 C 0.345618 8 H 0.008145 9 C 0.345813 10 H 0.008140 11 H -0.027091 12 H -0.027099 13 C 0.068883 14 H -0.021247 15 H -0.041878 16 C 0.068950 17 H -0.021293 18 H -0.041889 19 O -0.678338 20 O -0.678590 21 C 0.788520 22 H -0.070691 23 H -0.078446 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097578 2 C 0.096655 3 C 0.096224 4 C -0.096999 7 C 0.353763 9 C 0.353953 13 C 0.005758 16 C 0.005769 19 O -0.678338 20 O -0.678590 21 C 0.639382 Electronic spatial extent (au): = 1462.8413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2917 Y= 0.0001 Z= -0.2509 Tot= 0.3848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0600 YY= -66.2574 ZZ= -61.0976 XY= -0.0007 XZ= 2.5907 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5883 YY= -1.7857 ZZ= 3.3741 XY= -0.0007 XZ= 2.5907 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3344 YYY= -0.0002 ZZZ= -4.5884 XYY= -4.5868 XXY= 0.0056 XXZ= 2.3193 XZZ= 4.2938 YZZ= 0.0005 YYZ= -4.6290 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3215 YYYY= -454.0216 ZZZZ= -400.7982 XXXY= -0.0013 XXXZ= 25.2350 YYYX= -0.0125 YYYZ= 0.0045 ZZZX= -1.4197 ZZZY= 0.0008 XXYY= -270.2961 XXZZ= -230.4524 YYZZ= -137.0160 XXYZ= -0.0027 YYXZ= 2.4736 ZZXY= -0.0040 N-N= 6.505381387279D+02 E-N=-2.466045020137D+03 KE= 4.958566773754D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176831 29.026217 2 O -19.176826 29.026285 3 O -10.292298 15.888379 4 O -10.238599 15.880973 5 O -10.238017 15.892084 6 O -10.186435 15.889829 7 O -10.186412 15.884686 8 O -10.180363 15.882766 9 O -10.180186 15.889175 10 O -10.169360 15.876094 11 O -10.168857 15.885782 12 O -1.107161 2.296515 13 O -1.013190 2.785722 14 O -0.829081 1.400533 15 O -0.765907 1.721683 16 O -0.733693 1.473753 17 O -0.728675 1.513928 18 O -0.643753 1.895214 19 O -0.614529 1.756579 20 O -0.603986 1.457165 21 O -0.584674 1.408526 22 O -0.532366 1.336115 23 O -0.511529 1.178788 24 O -0.494176 0.996004 25 O -0.470189 1.352493 26 O -0.446718 1.573903 27 O -0.443542 1.142063 28 O -0.441065 1.574696 29 O -0.405578 1.357440 30 O -0.397897 1.213006 31 O -0.389629 1.719316 32 O -0.384146 1.292182 33 O -0.373282 1.574042 34 O -0.355254 2.367983 35 O -0.348805 1.413559 36 O -0.328574 1.796484 37 O -0.319416 1.470250 38 O -0.317074 1.391289 39 O -0.286257 1.368581 40 O -0.198009 1.279528 41 O -0.185592 1.798727 42 V -0.006987 1.479521 43 V 0.010189 1.673726 44 V 0.083788 0.939993 45 V 0.112321 0.984410 46 V 0.119130 1.770427 47 V 0.122486 1.841856 48 V 0.123168 1.000856 49 V 0.135171 1.073486 50 V 0.144250 1.535473 51 V 0.145264 1.041192 52 V 0.163937 1.653226 53 V 0.171445 1.388471 54 V 0.177649 1.367655 55 V 0.192693 1.271040 56 V 0.197765 2.353165 57 V 0.203006 1.219683 58 V 0.228849 1.314876 59 V 0.236126 1.143603 60 V 0.242717 1.412345 61 V 0.249123 1.439785 62 V 0.304388 1.683439 63 V 0.313631 1.479632 64 V 0.326620 1.752053 65 V 0.370134 2.525976 66 V 0.432168 1.929624 67 V 0.473983 1.814294 68 V 0.477985 1.842598 69 V 0.491392 1.615920 70 V 0.508298 2.036249 71 V 0.523170 2.095526 72 V 0.546532 2.522789 73 V 0.547870 1.755941 74 V 0.548672 2.108255 75 V 0.568902 2.371365 76 V 0.579354 2.171845 77 V 0.607439 2.323862 78 V 0.613355 1.951039 79 V 0.618234 1.942375 80 V 0.636295 2.358756 81 V 0.663094 2.521755 82 V 0.678635 2.532074 83 V 0.712821 2.399565 84 V 0.722928 2.418442 85 V 0.740941 2.512474 86 V 0.751908 2.579610 87 V 0.775359 2.173989 88 V 0.795767 2.393858 89 V 0.798789 2.614945 90 V 0.810679 2.533485 91 V 0.828486 2.500785 92 V 0.842096 2.285527 93 V 0.854431 2.765990 94 V 0.864495 2.706552 95 V 0.880606 2.597271 96 V 0.884462 2.490751 97 V 0.885210 2.708783 98 V 0.887086 2.868597 99 V 0.898053 2.577277 100 V 0.913821 2.700614 101 V 0.937176 2.655756 102 V 0.940299 2.589415 103 V 0.951241 2.715094 104 V 1.007935 2.256258 105 V 1.014396 2.335856 106 V 1.022986 2.836263 107 V 1.027239 2.465485 108 V 1.092105 3.075986 109 V 1.099207 2.654257 110 V 1.114171 2.823123 111 V 1.149242 2.616256 112 V 1.151853 3.000157 113 V 1.189453 2.470980 114 V 1.204033 2.547992 115 V 1.251296 2.394662 116 V 1.264423 2.522656 117 V 1.367277 2.620415 118 V 1.370397 2.851558 119 V 1.398356 2.557647 120 V 1.427165 2.656047 121 V 1.432150 2.569698 122 V 1.438570 2.643236 123 V 1.475772 2.604577 124 V 1.492038 2.727436 125 V 1.526433 2.731820 126 V 1.585215 2.729035 127 V 1.639987 2.848185 128 V 1.661072 2.867749 129 V 1.720430 2.848015 130 V 1.723421 2.955754 131 V 1.758447 2.890057 132 V 1.770908 3.084004 133 V 1.794206 3.089705 134 V 1.860040 3.080417 135 V 1.877752 3.223135 136 V 1.885319 3.369008 137 V 1.908408 3.243780 138 V 1.935633 3.247692 139 V 1.958242 3.419741 140 V 1.976500 3.549758 141 V 1.978375 3.700934 142 V 1.981063 3.549804 143 V 2.000557 3.502696 144 V 2.019380 3.666012 145 V 2.041534 3.521429 146 V 2.088896 3.490936 147 V 2.120239 3.689667 148 V 2.140821 3.517696 149 V 2.160308 3.641024 150 V 2.230067 3.505833 151 V 2.254879 3.549557 152 V 2.262026 3.557679 153 V 2.279803 3.600115 154 V 2.291980 3.679666 155 V 2.309588 3.818048 156 V 2.318533 3.601832 157 V 2.371245 3.779222 158 V 2.401528 3.845034 159 V 2.434420 3.875333 160 V 2.448101 3.771495 161 V 2.451431 3.854037 162 V 2.484066 3.927481 163 V 2.522323 3.909434 164 V 2.545382 4.007180 165 V 2.598921 4.362557 166 V 2.627412 4.427889 167 V 2.645196 4.262182 168 V 2.675690 4.223183 169 V 2.692962 4.304561 170 V 2.694412 4.368969 171 V 2.736156 4.291594 172 V 2.765983 4.303166 173 V 2.803878 4.577559 174 V 2.866834 4.485836 175 V 2.879906 4.651852 176 V 2.944578 4.768128 177 V 3.105796 4.916601 178 V 3.131214 4.838813 179 V 4.006300 10.862748 180 V 4.105809 10.794529 181 V 4.127668 10.147687 182 V 4.251996 10.394699 183 V 4.268092 10.249996 184 V 4.362069 10.479385 185 V 4.370178 10.258917 186 V 4.448570 10.340491 187 V 4.489353 10.367786 188 V 4.649656 10.705249 189 V 4.874601 11.552899 Total kinetic energy from orbitals= 4.958566773755D+02 Exact polarizability: 121.187 -0.001 96.577 6.399 0.008 86.091 Approx polarizability: 204.005 0.007 180.115 8.207 0.015 127.241 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8682 -6.6041 -0.0010 -0.0009 0.0004 1.5485 Low frequencies --- 12.5600 98.5240 123.0430 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6261947 5.1137840 9.0290157 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8681 98.5191 123.0392 Red. masses -- 6.9493 4.2687 2.4710 Frc consts -- 1.1452 0.0244 0.0220 IR Inten -- 0.4117 0.0103 10.0805 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 2 6 0.33 0.08 -0.14 0.19 0.06 0.02 0.01 0.00 0.03 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 6 1 -0.16 0.00 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 7 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 8 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 9 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 11 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 12 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.01 0.00 0.03 13 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 14 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 15 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.01 16 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 17 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 18 1 -0.11 -0.02 -0.11 0.07 0.10 -0.02 -0.05 0.01 0.02 19 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.16 0.09 0.01 -0.13 20 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 -0.01 -0.30 0.00 -0.67 0.00 0.06 23 1 -0.04 0.00 -0.01 0.00 -0.18 0.01 -0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1020 173.0944 200.1420 Red. masses -- 4.5101 4.0413 1.8503 Frc consts -- 0.0485 0.0713 0.0437 IR Inten -- 0.0285 0.4502 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.21 0.07 0.16 0.04 0.00 -0.05 0.00 -0.02 -0.01 4 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 5 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.05 6 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 7 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 -0.01 8 1 0.09 -0.09 0.06 0.09 -0.02 -0.10 0.00 0.03 -0.01 9 6 0.06 -0.07 -0.09 0.02 -0.01 -0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 11 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 12 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.17 0.01 -0.05 14 1 0.10 -0.05 -0.12 0.24 0.02 -0.22 0.31 -0.16 -0.31 15 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.43 0.21 0.10 16 6 -0.03 -0.01 -0.05 0.22 0.00 -0.11 -0.16 0.01 0.05 17 1 -0.10 -0.05 0.13 0.25 -0.02 -0.23 -0.31 -0.16 0.31 18 1 -0.21 -0.04 -0.23 0.31 0.00 -0.02 -0.42 0.21 -0.10 19 8 -0.08 -0.02 0.17 -0.12 0.00 0.09 0.04 0.01 -0.05 20 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 21 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 22 1 -0.01 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 23 1 0.00 -0.06 0.01 -0.17 0.00 0.27 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.2690 278.3569 369.6498 Red. masses -- 6.9604 4.5426 3.0230 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3925 0.2568 0.6273 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 6 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 8 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 10 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 11 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 14 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 15 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 16 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 17 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 18 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 19 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 20 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 507.8355 539.4816 592.9323 Red. masses -- 4.7163 4.0277 3.8954 Frc consts -- 0.7166 0.6906 0.8069 IR Inten -- 6.5700 0.8404 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.03 0.06 0.16 2 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.11 0.03 0.01 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.10 0.04 -0.01 4 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.07 -0.16 5 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 6 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 7 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 8 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.23 0.04 -0.23 9 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 10 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 11 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 12 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 13 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.05 14 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 15 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 16 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 17 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 18 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 19 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 20 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 23 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6432 707.3795 745.7607 Red. masses -- 5.4320 1.2349 5.6469 Frc consts -- 1.1355 0.3641 1.8504 IR Inten -- 0.8947 31.6119 1.8722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 2 6 -0.02 0.31 0.02 0.02 0.05 -0.01 -0.01 -0.01 0.00 3 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 4 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 5 1 -0.03 -0.21 -0.07 0.31 0.03 -0.24 0.27 0.07 -0.22 6 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 7 6 0.05 -0.02 -0.08 0.01 0.02 0.03 -0.09 0.02 -0.09 8 1 0.20 0.00 -0.15 -0.26 -0.06 0.19 0.14 -0.22 0.04 9 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 10 1 0.20 0.00 -0.14 -0.26 0.06 0.19 0.14 0.22 0.04 11 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 12 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 13 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 14 1 0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 15 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 16 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 17 1 0.09 -0.04 -0.03 0.00 -0.02 -0.02 0.03 0.04 -0.07 18 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 19 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 22 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 23 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 16 17 18 A A A Frequencies -- 782.8901 811.9885 834.9219 Red. masses -- 1.2028 1.8121 1.4813 Frc consts -- 0.4343 0.7039 0.6084 IR Inten -- 8.7182 0.0035 19.2650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 0.04 -0.03 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 4 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 5 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 6 1 0.22 -0.09 -0.21 0.15 0.00 -0.18 0.14 -0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 8 1 0.36 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 10 1 0.37 -0.21 -0.32 -0.17 0.05 0.21 0.36 -0.21 -0.42 11 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 12 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 13 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 14 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.02 -0.01 -0.05 15 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 16 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 17 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.02 0.05 18 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.01 -0.15 19 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 20 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 840.1830 855.6355 875.8127 Red. masses -- 2.2464 1.4311 3.2617 Frc consts -- 0.9343 0.6173 1.4741 IR Inten -- 0.0202 0.2025 20.3643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 2 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 3 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 -0.05 0.01 -0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 5 1 -0.03 0.02 -0.09 -0.26 0.01 0.15 -0.13 0.01 0.10 6 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 7 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 8 1 0.04 0.04 -0.04 -0.18 -0.12 0.16 0.35 0.38 -0.20 9 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.17 -0.08 10 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 11 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 12 1 0.00 -0.07 -0.25 0.14 -0.03 -0.18 -0.21 -0.07 0.09 13 6 0.11 0.14 0.10 -0.04 0.06 0.08 -0.02 0.01 -0.01 14 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 15 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 16 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 17 1 -0.08 -0.41 0.35 0.13 0.17 -0.17 0.01 0.04 0.05 18 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.7948 948.7082 961.8644 Red. masses -- 2.2213 3.1665 1.2944 Frc consts -- 1.1193 1.6792 0.7056 IR Inten -- 0.6080 48.3872 1.5920 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 2 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 3 6 0.01 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 5 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.09 0.19 6 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.25 0.10 0.20 7 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 8 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 9 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 10 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 11 1 0.05 0.11 -0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 12 1 -0.05 0.11 0.26 0.06 -0.02 -0.08 0.50 0.07 -0.15 13 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 14 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 15 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 16 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 17 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 18 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 19 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 20 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 21 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 23 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.5006 1007.0475 1012.0869 Red. masses -- 1.7862 5.4127 1.7604 Frc consts -- 0.9749 3.2342 1.0624 IR Inten -- 12.9881 19.6456 7.3922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 3 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 5 1 0.52 0.13 -0.33 0.09 0.01 -0.04 -0.15 -0.03 0.27 6 1 -0.51 0.13 0.32 0.09 -0.01 -0.04 0.15 -0.02 -0.27 7 6 -0.01 0.01 0.01 0.21 0.06 0.19 -0.02 -0.02 0.01 8 1 -0.08 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 9 6 0.01 0.02 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 10 1 0.07 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 11 1 0.13 -0.11 0.01 -0.23 0.00 0.03 -0.48 0.00 0.34 12 1 -0.14 -0.12 0.00 -0.23 -0.01 0.02 0.49 0.00 -0.33 13 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 14 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 15 1 0.06 0.08 0.12 0.04 0.12 0.00 0.02 0.05 0.06 16 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 17 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 18 1 -0.05 0.07 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 19 8 0.00 -0.03 0.00 -0.05 0.17 -0.02 0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 23 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1022.2421 1053.6281 1071.1381 Red. masses -- 2.7681 1.9941 2.0400 Frc consts -- 1.7043 1.3043 1.3790 IR Inten -- 5.1829 5.9487 96.9654 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 2 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 3 6 -0.05 -0.14 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 4 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 6 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 7 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 8 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 10 1 0.01 -0.13 -0.08 -0.06 0.00 -0.03 0.29 0.50 0.16 11 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 12 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 13 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 14 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.07 15 1 -0.04 0.17 -0.06 -0.26 -0.05 -0.38 0.00 -0.12 0.05 16 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 17 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 18 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 19 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 20 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 21 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 22 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 23 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.3016 1111.4629 1158.1860 Red. masses -- 3.1553 1.7230 1.4830 Frc consts -- 2.2303 1.2541 1.1720 IR Inten -- 0.6429 0.6261 6.9929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 0.01 -0.02 0.01 6 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 7 6 0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 8 1 0.58 0.12 -0.04 -0.03 0.03 0.00 -0.02 0.01 -0.01 9 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 10 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 11 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 12 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 13 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 14 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 15 1 0.05 0.01 0.08 0.03 -0.25 0.11 -0.01 0.03 -0.02 16 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 17 1 -0.01 -0.05 0.09 0.01 0.16 0.12 0.01 0.03 0.02 18 1 -0.05 0.01 -0.08 0.03 0.24 0.12 -0.01 -0.03 -0.02 19 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 0.05 20 8 0.10 -0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 0.05 21 6 0.00 0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 22 1 0.00 -0.19 0.00 0.01 0.00 0.01 -0.61 0.00 -0.29 23 1 0.00 -0.16 0.00 0.01 0.00 0.01 0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5488 1184.7854 1206.1897 Red. masses -- 1.1411 1.1722 1.8405 Frc consts -- 0.9433 0.9695 1.5777 IR Inten -- 46.8128 0.2260 208.3120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 0.01 0.00 2 6 0.03 0.00 0.01 -0.04 0.04 -0.05 -0.01 0.01 0.00 3 6 0.02 0.00 0.01 0.04 0.04 0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 0.00 -0.01 0.00 5 1 -0.18 0.40 -0.16 0.15 -0.33 0.13 -0.10 0.23 -0.09 6 1 -0.16 -0.35 -0.14 -0.18 -0.38 -0.16 -0.10 -0.23 -0.09 7 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 8 1 0.00 -0.03 0.05 0.00 0.00 0.00 -0.31 0.31 -0.18 9 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 10 1 0.00 0.03 0.05 0.00 0.01 0.01 -0.31 -0.31 -0.18 11 1 0.16 0.02 0.33 0.31 0.05 0.48 0.10 0.00 0.18 12 1 0.20 -0.02 0.40 -0.28 0.05 -0.43 0.10 0.00 0.18 13 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 14 1 -0.06 0.28 -0.19 -0.02 0.08 -0.05 0.02 -0.01 0.02 15 1 0.02 -0.03 0.05 0.00 0.10 -0.04 -0.07 0.27 -0.20 16 6 -0.01 -0.02 0.00 0.00 0.01 0.01 0.02 0.00 0.01 17 1 -0.06 -0.29 -0.19 0.01 0.04 0.03 0.02 0.01 0.02 18 1 0.02 0.02 0.05 0.01 0.10 0.05 -0.07 -0.27 -0.20 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 21 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 -0.05 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 -0.03 23 1 0.04 0.00 0.06 0.00 -0.02 0.00 -0.09 0.00 -0.09 37 38 39 A A A Frequencies -- 1208.0731 1236.2958 1298.9046 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9052 1.0631 1.0853 IR Inten -- 0.0161 22.2889 3.1954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 7 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 8 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 9 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 10 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 11 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 12 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 15 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 17 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 19 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 20 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2760 1318.7257 1371.3617 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2742 1.9947 1.4551 IR Inten -- 0.0003 6.0236 0.8582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 0.10 -0.02 0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 7 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 10 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 13 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 14 1 0.01 -0.04 0.00 0.09 -0.43 0.34 -0.06 0.36 -0.27 15 1 -0.01 0.05 -0.03 0.07 -0.22 0.17 -0.08 0.24 -0.18 16 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 17 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 18 1 0.01 0.05 0.03 0.07 0.24 0.18 0.08 0.24 0.18 19 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1403.4408 1453.7934 1464.5561 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8443 3.1956 1.6844 IR Inten -- 2.7738 81.0695 4.2210 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 2 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 3 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 5 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 6 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 8 1 0.01 0.00 -0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 10 1 -0.01 0.00 0.01 0.39 0.15 0.17 0.10 0.14 0.05 11 1 0.21 0.05 0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 12 1 -0.21 0.05 -0.30 0.04 0.03 0.27 0.01 0.00 0.00 13 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 14 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 15 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 16 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 17 1 0.01 0.24 0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 18 1 0.07 0.16 0.11 0.02 0.24 0.17 0.02 -0.02 0.01 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1482.8100 1521.1441 1540.2846 Red. masses -- 1.9113 1.1015 1.2954 Frc consts -- 2.4760 1.5017 1.8108 IR Inten -- 17.0084 1.3328 6.2058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.02 2 6 0.09 0.00 0.12 -0.01 0.01 -0.01 -0.02 0.02 -0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 0.02 0.06 0.02 5 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 -0.03 0.05 -0.02 6 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 -0.03 -0.05 -0.02 7 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 8 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 9 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 10 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 11 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 -0.02 0.03 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 14 1 -0.01 0.09 -0.17 -0.23 0.26 0.36 0.23 -0.26 -0.35 15 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 16 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 17 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 18 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.02 23 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.08 49 50 51 A A A Frequencies -- 1559.5928 1583.0743 1601.7075 Red. masses -- 2.9916 1.0961 3.6474 Frc consts -- 4.2872 1.6184 5.5132 IR Inten -- 8.0646 7.1375 1.9669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.15 -0.12 0.16 2 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 3 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 4 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.44 -0.04 6 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 7 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 9 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 11 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 13 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 14 1 0.14 -0.07 -0.37 0.03 -0.05 -0.03 0.04 -0.01 -0.23 15 1 -0.28 -0.08 -0.22 -0.04 -0.03 -0.03 -0.11 -0.07 -0.09 16 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 17 1 0.14 0.07 -0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 18 1 -0.27 0.08 -0.22 -0.04 0.03 -0.03 0.11 -0.06 0.09 19 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 23 1 0.00 0.00 0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4261 3020.9156 3036.3466 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7596 5.6740 5.8096 IR Inten -- 20.5761 106.9328 72.4632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 14 1 0.12 0.04 0.02 0.04 0.01 0.01 -0.19 -0.07 -0.04 15 1 -0.46 0.22 0.47 -0.02 0.01 0.01 0.45 -0.21 -0.46 16 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 17 1 -0.12 0.04 -0.02 0.04 -0.01 0.01 -0.19 0.07 -0.04 18 1 0.46 0.22 -0.47 -0.02 -0.01 0.01 0.45 0.21 -0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 -0.82 0.01 0.00 -0.05 23 1 0.00 0.00 0.00 -0.52 0.00 0.12 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.0965 3069.1149 3087.3857 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.3423 7.6534 35.9269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 -0.02 0.62 0.24 0.18 0.60 0.24 0.18 15 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 16 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 -0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 23 1 -0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 58 59 60 A A A Frequencies -- 3153.5208 3159.3020 3171.9148 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3939 6.4745 IR Inten -- 4.8681 5.8179 49.6147 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 5 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 6 1 0.25 -0.25 0.35 0.15 -0.15 0.22 -0.25 0.25 -0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.49 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 12 1 -0.05 0.50 0.05 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8200 3290.8229 3307.5672 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5612 6.9541 7.0982 IR Inten -- 30.7496 0.0865 1.5904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 0.18 0.44 0.53 0.17 0.43 0.52 9 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.42 -0.52 0.18 -0.44 0.53 11 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.852831781.954811902.29928 X 0.99987 0.00001 0.01599 Y -0.00001 1.00000 0.00007 Z -0.01599 -0.00007 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04861 0.04553 Rotational constants (GHZ): 1.91008 1.01279 0.94872 1 imaginary frequencies ignored. Zero-point vibrational energy 509186.9 (Joules/Mol) 121.69858 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.75 177.03 194.38 249.04 287.96 (Kelvin) 351.45 400.49 531.84 730.66 776.19 853.10 857.00 1017.76 1072.98 1126.40 1168.27 1201.26 1208.83 1231.07 1260.10 1330.57 1364.98 1383.91 1384.82 1448.91 1456.17 1470.78 1515.93 1541.13 1575.89 1599.15 1666.37 1704.30 1704.64 1735.44 1738.15 1778.75 1868.83 1880.88 1897.35 1973.08 2019.24 2091.68 2107.17 2133.43 2188.58 2216.12 2243.90 2277.69 2304.50 4341.40 4346.42 4368.62 4404.23 4415.77 4442.05 4537.21 4545.53 4563.67 4583.68 4734.75 4758.85 Zero-point correction= 0.193939 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159503 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329166 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.599 94.081 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.563 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.052 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.430471D-73 -73.366056 -168.931587 Total V=0 0.691060D+16 15.839516 36.471833 Vib (Bot) 0.911482D-87 -87.040252 -200.417586 Vib (Bot) 1 0.208372D+01 0.318839 0.734155 Vib (Bot) 2 0.165973D+01 0.220038 0.506655 Vib (Bot) 3 0.150701D+01 0.178116 0.410127 Vib (Bot) 4 0.116307D+01 0.065606 0.151063 Vib (Bot) 5 0.996215D+00 -0.001647 -0.003792 Vib (Bot) 6 0.801152D+00 -0.096285 -0.221705 Vib (Bot) 7 0.691300D+00 -0.160333 -0.369181 Vib (Bot) 8 0.492635D+00 -0.307474 -0.707986 Vib (Bot) 9 0.321377D+00 -0.492985 -1.135140 Vib (Bot) 10 0.293824D+00 -0.531913 -1.224774 Vib (Bot) 11 0.253662D+00 -0.595745 -1.371754 Vib (Bot) 12 0.251809D+00 -0.598928 -1.379083 Vib (V=0) 0.146326D+03 2.165320 4.985834 Vib (V=0) 1 0.264287D+01 0.422076 0.971865 Vib (V=0) 2 0.223341D+01 0.348968 0.803529 Vib (V=0) 3 0.208779D+01 0.319687 0.736106 Vib (V=0) 4 0.176599D+01 0.246988 0.568712 Vib (V=0) 5 0.161465D+01 0.208078 0.479118 Vib (V=0) 6 0.144438D+01 0.159680 0.367677 Vib (V=0) 7 0.135317D+01 0.131352 0.302449 Vib (V=0) 8 0.120192D+01 0.079875 0.183919 Vib (V=0) 9 0.109438D+01 0.039167 0.090185 Vib (V=0) 10 0.107994D+01 0.033400 0.076907 Vib (V=0) 11 0.106066D+01 0.025578 0.058895 Vib (V=0) 12 0.105983D+01 0.025236 0.058107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640643D+06 5.806616 13.370228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017244 -0.000004435 -0.000010409 2 6 -0.000009979 0.000000216 -0.000000461 3 6 0.000007718 -0.000015916 -0.000008526 4 6 -0.000022720 -0.000003474 0.000015190 5 1 -0.000002810 -0.000000959 0.000002571 6 1 0.000001490 -0.000000508 -0.000001247 7 6 -0.000044110 -0.000010272 0.000008660 8 1 0.000009259 0.000002532 0.000014592 9 6 0.000047434 -0.000014779 0.000006041 10 1 -0.000017663 -0.000001347 -0.000007632 11 1 0.000010213 0.000009259 -0.000005795 12 1 0.000000664 0.000000001 -0.000002254 13 6 -0.000000847 0.000005551 0.000004220 14 1 -0.000003785 0.000002676 0.000008569 15 1 -0.000007898 -0.000001639 -0.000005033 16 6 0.000000383 0.000001035 -0.000003911 17 1 0.000003244 0.000001393 -0.000007498 18 1 0.000007000 -0.000000873 0.000006149 19 8 -0.000023962 -0.000002816 -0.000036626 20 8 0.000032994 0.000000623 0.000024241 21 6 -0.000000801 0.000038029 0.000002961 22 1 -0.000002640 -0.000005130 -0.000001948 23 1 -0.000000428 0.000000832 -0.000001853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047434 RMS 0.000013583 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028160 RMS 0.000005682 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 --- -0.02853 0.00121 0.00189 0.00365 0.00529 Eigenvalues --- 0.00635 0.01111 0.01219 0.01259 0.01291 Eigenvalues --- 0.01415 0.01959 0.01997 0.02335 0.02706 Eigenvalues --- 0.02891 0.03372 0.03712 0.03907 0.04493 Eigenvalues --- 0.04995 0.05417 0.05488 0.06734 0.06895 Eigenvalues --- 0.07000 0.07305 0.07867 0.08509 0.09266 Eigenvalues --- 0.09928 0.10229 0.10527 0.11589 0.11698 Eigenvalues --- 0.11862 0.12875 0.14606 0.17262 0.18952 Eigenvalues --- 0.23255 0.25322 0.26558 0.27630 0.28648 Eigenvalues --- 0.30666 0.32051 0.32168 0.32491 0.32702 Eigenvalues --- 0.33248 0.33587 0.33725 0.33757 0.34008 Eigenvalues --- 0.35281 0.35429 0.35540 0.35957 0.40756 Eigenvalues --- 0.41822 0.42302 0.44378 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D60 1 0.52418 0.47007 -0.20894 0.19344 -0.19266 D67 D58 D74 R5 A34 1 0.18442 0.17196 -0.16648 0.16366 0.15288 Angle between quadratic step and forces= 73.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060116 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62034 -0.00001 0.00000 -0.00005 -0.00005 2.62029 R2 2.66025 0.00000 0.00000 0.00002 0.00002 2.66027 R3 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37520 0.00000 0.00000 0.00070 0.00070 4.37590 R5 4.77649 -0.00001 0.00000 0.00031 0.00031 4.77680 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86320 0.00000 0.00000 -0.00004 -0.00004 2.86316 R8 2.62027 0.00001 0.00000 0.00002 0.00002 2.62029 R9 4.37647 0.00000 0.00000 -0.00057 -0.00057 4.37590 R10 4.77772 0.00000 0.00000 -0.00093 -0.00093 4.77679 R11 2.05802 0.00001 0.00000 0.00003 0.00003 2.05804 R12 2.86312 0.00000 0.00000 0.00004 0.00004 2.86316 R13 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R14 2.03580 -0.00001 0.00000 -0.00005 -0.00005 2.03574 R15 2.62527 0.00000 0.00000 -0.00002 -0.00002 2.62525 R16 2.63228 -0.00003 0.00000 -0.00008 -0.00008 2.63220 R17 2.03572 0.00001 0.00000 0.00002 0.00002 2.03574 R18 2.63214 0.00003 0.00000 0.00007 0.00007 2.63220 R19 4.97326 0.00000 0.00000 -0.00163 -0.00163 4.97163 R20 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R21 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.94451 0.00000 0.00000 0.00002 0.00002 2.94454 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R24 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R25 2.69167 0.00002 0.00000 0.00013 0.00013 2.69179 R26 2.69191 -0.00002 0.00000 -0.00012 -0.00012 2.69179 R27 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R28 2.07494 0.00000 0.00000 -0.00003 -0.00003 2.07491 A1 2.06733 0.00000 0.00000 0.00008 0.00008 2.06741 A2 2.09942 0.00000 0.00000 -0.00004 -0.00004 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72757 0.00000 0.00000 -0.00023 -0.00023 1.72734 A5 1.58193 0.00000 0.00000 -0.00029 -0.00029 1.58164 A6 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A7 2.09855 0.00000 0.00000 0.00022 0.00022 2.09878 A8 1.73917 0.00000 0.00000 0.00007 0.00007 1.73924 A9 1.63618 0.00000 0.00000 -0.00040 -0.00040 1.63578 A10 1.45154 0.00000 0.00000 0.00016 0.00016 1.45169 A11 2.06312 0.00000 0.00000 -0.00042 -0.00042 2.06270 A12 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A13 1.72708 0.00000 0.00000 0.00026 0.00026 1.72734 A14 1.58138 0.00000 0.00000 0.00025 0.00025 1.58163 A15 2.08076 0.00000 0.00000 0.00005 0.00005 2.08081 A16 2.09904 0.00000 0.00000 -0.00027 -0.00027 2.09878 A17 1.73957 -0.00001 0.00000 -0.00033 -0.00033 1.73924 A18 1.63529 0.00000 0.00000 0.00049 0.00049 1.63578 A19 2.06212 0.00000 0.00000 0.00058 0.00058 2.06270 A20 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A21 2.06750 0.00000 0.00000 -0.00009 -0.00009 2.06741 A22 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A23 2.09933 0.00000 0.00000 0.00005 0.00005 2.09938 A24 1.86423 0.00001 0.00000 0.00006 0.00006 1.86429 A25 1.86546 0.00000 0.00000 0.00011 0.00011 1.86557 A26 2.21842 0.00001 0.00000 0.00012 0.00012 2.21853 A27 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A28 1.90233 -0.00001 0.00000 -0.00005 -0.00005 1.90228 A29 1.86436 -0.00001 0.00000 -0.00007 -0.00007 1.86429 A30 1.86523 0.00000 0.00000 0.00035 0.00035 1.86557 A31 2.21863 -0.00001 0.00000 -0.00010 -0.00010 2.21853 A32 1.90223 0.00001 0.00000 0.00005 0.00005 1.90228 A33 1.99447 0.00000 0.00000 0.00005 0.00005 1.99452 A34 1.44887 0.00000 0.00000 0.00021 0.00021 1.44908 A35 1.91081 0.00000 0.00000 0.00018 0.00018 1.91100 A36 1.87967 0.00000 0.00000 -0.00020 -0.00020 1.87947 A37 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A38 1.84420 0.00000 0.00000 0.00008 0.00008 1.84427 A39 1.94896 0.00000 0.00000 -0.00003 -0.00003 1.94893 A40 1.90733 0.00000 0.00000 -0.00005 -0.00005 1.90728 A41 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96752 A42 1.91114 0.00000 0.00000 -0.00014 -0.00014 1.91100 A43 1.87927 0.00000 0.00000 0.00020 0.00020 1.87947 A44 1.94886 0.00000 0.00000 0.00006 0.00006 1.94893 A45 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A46 1.84436 0.00000 0.00000 -0.00008 -0.00008 1.84427 A47 1.86548 0.00001 0.00000 -0.00004 -0.00004 1.86544 A48 1.86553 -0.00001 0.00000 -0.00009 -0.00009 1.86544 A49 1.87434 0.00000 0.00000 -0.00003 -0.00003 1.87432 A50 1.91793 -0.00001 0.00000 -0.00005 -0.00005 1.91789 A51 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A52 1.91783 0.00001 0.00000 0.00006 0.00006 1.91789 A53 1.91612 0.00000 0.00000 0.00003 0.00003 1.91615 A54 1.92088 0.00000 0.00000 0.00004 0.00004 1.92092 D1 -1.13902 0.00000 0.00000 0.00018 0.00018 -1.13883 D2 -1.55623 0.00000 0.00000 0.00026 0.00026 -1.55596 D3 -2.99654 0.00000 0.00000 0.00025 0.00025 -2.99630 D4 0.60130 0.00000 0.00000 -0.00037 -0.00037 0.60093 D5 1.75961 0.00000 0.00000 0.00032 0.00032 1.75993 D6 1.34240 0.00000 0.00000 0.00040 0.00040 1.34280 D7 -0.09792 0.00000 0.00000 0.00038 0.00038 -0.09754 D8 -2.78326 0.00000 0.00000 -0.00024 -0.00024 -2.78350 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 2.90025 0.00000 0.00000 -0.00023 -0.00023 2.90002 D11 -2.89989 0.00000 0.00000 -0.00013 -0.00013 -2.90002 D12 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D13 0.98619 0.00001 0.00000 0.00033 0.00033 0.98652 D14 3.02045 0.00000 0.00000 0.00035 0.00035 3.02080 D15 3.11348 0.00000 0.00000 0.00028 0.00028 3.11376 D16 -1.13545 0.00000 0.00000 0.00031 0.00031 -1.13514 D17 -1.13297 0.00001 0.00000 0.00022 0.00023 -1.13274 D18 0.90129 0.00000 0.00000 0.00025 0.00025 0.90154 D19 -0.57054 0.00000 0.00000 0.00133 0.00133 -0.56921 D20 -2.75141 0.00000 0.00000 0.00138 0.00138 -2.75003 D21 1.53454 0.00000 0.00000 0.00144 0.00144 1.53597 D22 1.22133 0.00000 0.00000 0.00086 0.00086 1.22219 D23 -0.95955 0.00000 0.00000 0.00091 0.00091 -0.95864 D24 -2.95679 0.00000 0.00000 0.00097 0.00097 -2.95582 D25 1.33368 0.00000 0.00000 0.00076 0.00076 1.33444 D26 -0.84719 0.00000 0.00000 0.00080 0.00080 -0.84639 D27 -2.84443 0.00000 0.00000 0.00086 0.00086 -2.84357 D28 3.01126 0.00000 0.00000 0.00074 0.00074 3.01200 D29 0.83039 0.00000 0.00000 0.00079 0.00079 0.83118 D30 -1.16685 0.00000 0.00000 0.00085 0.00085 -1.16600 D31 1.13865 0.00000 0.00000 0.00018 0.00018 1.13883 D32 -1.76034 0.00000 0.00000 0.00041 0.00041 -1.75993 D33 1.55568 0.00000 0.00000 0.00028 0.00028 1.55596 D34 -1.34331 0.00000 0.00000 0.00052 0.00052 -1.34280 D35 2.99634 0.00000 0.00000 -0.00004 -0.00004 2.99630 D36 0.09735 0.00000 0.00000 0.00019 0.00019 0.09754 D37 -0.60043 -0.00001 0.00000 -0.00050 -0.00050 -0.60093 D38 2.78376 0.00000 0.00000 -0.00026 -0.00026 2.78350 D39 -0.98684 0.00001 0.00000 0.00033 0.00033 -0.98652 D40 -3.02094 0.00000 0.00000 0.00014 0.00014 -3.02080 D41 -3.11405 0.00001 0.00000 0.00029 0.00029 -3.11376 D42 1.13504 0.00000 0.00000 0.00010 0.00010 1.13514 D43 1.13254 0.00001 0.00000 0.00021 0.00021 1.13274 D44 -0.90156 0.00000 0.00000 0.00002 0.00002 -0.90154 D45 2.74848 0.00000 0.00000 0.00156 0.00156 2.75004 D46 -1.53761 0.00000 0.00000 0.00163 0.00163 -1.53597 D47 0.56776 0.00001 0.00000 0.00145 0.00145 0.56921 D48 0.95763 0.00000 0.00000 0.00101 0.00101 0.95864 D49 2.95473 0.00000 0.00000 0.00108 0.00108 2.95582 D50 -1.22308 0.00000 0.00000 0.00090 0.00090 -1.22219 D51 0.84544 0.00000 0.00000 0.00095 0.00095 0.84639 D52 2.84254 0.00000 0.00000 0.00102 0.00102 2.84357 D53 -1.33528 0.00000 0.00000 0.00084 0.00084 -1.33444 D54 -0.83231 0.00000 0.00000 0.00113 0.00113 -0.83118 D55 1.16480 0.00000 0.00000 0.00120 0.00120 1.16600 D56 -3.01302 0.00000 0.00000 0.00102 0.00102 -3.01200 D57 0.00041 -0.00001 0.00000 -0.00041 -0.00041 0.00000 D58 -1.76577 0.00001 0.00000 -0.00001 -0.00001 -1.76578 D59 2.00978 0.00000 0.00000 -0.00002 -0.00002 2.00976 D60 1.76631 0.00000 0.00000 -0.00052 -0.00052 1.76578 D61 0.00012 0.00001 0.00000 -0.00012 -0.00012 0.00000 D62 -2.50751 0.00000 0.00000 -0.00013 -0.00013 -2.50765 D63 -2.00921 -0.00001 0.00000 -0.00055 -0.00055 -2.00976 D64 2.50779 0.00000 0.00000 -0.00015 -0.00015 2.50765 D65 0.00016 -0.00001 0.00000 -0.00016 -0.00016 0.00000 D66 -1.91056 0.00000 0.00000 0.00056 0.00056 -1.91000 D67 2.69508 0.00000 0.00000 0.00072 0.00072 2.69580 D68 0.09826 0.00001 0.00000 0.00067 0.00067 0.09893 D69 2.24077 -0.00001 0.00000 -0.00019 -0.00019 2.24057 D70 -0.31985 0.00000 0.00000 -0.00010 -0.00010 -0.31995 D71 -1.56249 0.00000 0.00000 -0.00019 -0.00019 -1.56267 D72 1.91031 0.00000 0.00000 -0.00031 -0.00031 1.91000 D73 -0.09850 0.00000 0.00000 -0.00043 -0.00043 -0.09893 D74 -2.69542 0.00000 0.00000 -0.00038 -0.00038 -2.69580 D75 0.00174 0.00000 0.00000 -0.00174 -0.00174 0.00000 D76 2.16189 0.00000 0.00000 -0.00190 -0.00190 2.15999 D77 -2.08722 -0.00001 0.00000 -0.00196 -0.00196 -2.08918 D78 -2.15802 0.00000 0.00000 -0.00197 -0.00197 -2.15999 D79 0.00213 0.00000 0.00000 -0.00213 -0.00213 0.00000 D80 2.03621 0.00000 0.00000 -0.00220 -0.00220 2.03401 D81 2.09119 0.00000 0.00000 -0.00201 -0.00201 2.08918 D82 -2.03184 0.00000 0.00000 -0.00217 -0.00217 -2.03401 D83 0.00224 -0.00001 0.00000 -0.00224 -0.00224 0.00000 D84 -0.15747 -0.00001 0.00000 -0.00093 -0.00093 -0.15840 D85 1.92810 0.00000 0.00000 -0.00091 -0.00091 1.92719 D86 -2.24000 0.00000 0.00000 -0.00093 -0.00093 -2.24093 D87 0.15757 0.00000 0.00000 0.00083 0.00083 0.15840 D88 -1.92806 0.00000 0.00000 0.00087 0.00087 -1.92719 D89 2.24016 0.00000 0.00000 0.00077 0.00077 2.24093 Item Value Threshold Converged? 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64,0.00000513,0.00000195,0.00000043,-0.00000083,0.00000185|||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 42 minutes 47.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 12:26:45 2018.